Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_6311Gdp_opt_water.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_6311Gdp_opt_water.log Initial command: /opt/g16/l1.exe "/tmp/Gau-24773.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= 24775. 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 23-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=water) --------------------------------------------------------------- 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=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 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=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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 = 0.02258 SCF Done: E(RB3LYP) = -1795.82543562 A.U. after 16 cycles NFock= 16 Conv=0.54D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.89674 -24.71108 -24.70805 -19.13502 -14.42200 Alpha occ. eigenvalues -- -14.36176 -14.32901 -14.32802 -14.32626 -10.28447 Alpha occ. eigenvalues -- -10.28082 -10.27272 -10.25707 -10.25467 -10.23919 Alpha occ. eigenvalues -- -10.23762 -10.23028 -10.22940 -10.22844 -10.21769 Alpha occ. eigenvalues -- -10.21513 -10.21110 -10.20777 -10.20612 -10.20550 Alpha occ. eigenvalues -- -10.20198 -10.20035 -10.19819 -10.19530 -10.19444 Alpha occ. eigenvalues -- -10.16839 -7.98286 -5.94545 -5.94183 -5.93925 Alpha occ. eigenvalues -- -1.24812 -1.24762 -1.10504 -1.05034 -0.98603 Alpha occ. eigenvalues -- -0.93155 -0.92912 -0.89276 -0.89014 -0.86659 Alpha occ. eigenvalues -- -0.83503 -0.81567 -0.81015 -0.78444 -0.77782 Alpha occ. eigenvalues -- -0.77553 -0.75726 -0.73921 -0.68480 -0.66907 Alpha occ. eigenvalues -- -0.65252 -0.65040 -0.65014 -0.63864 -0.62066 Alpha occ. eigenvalues -- -0.61451 -0.59996 -0.58243 -0.57207 -0.55932 Alpha occ. eigenvalues -- -0.55366 -0.54729 -0.53572 -0.52771 -0.51218 Alpha occ. eigenvalues -- -0.50996 -0.49898 -0.49186 -0.48812 -0.48450 Alpha occ. eigenvalues -- -0.47737 -0.47014 -0.46406 -0.46046 -0.45314 Alpha occ. eigenvalues -- -0.45107 -0.44766 -0.44544 -0.44179 -0.43719 Alpha occ. eigenvalues -- -0.42567 -0.41602 -0.41400 -0.40758 -0.40081 Alpha occ. eigenvalues -- -0.39252 -0.39047 -0.38394 -0.38195 -0.37858 Alpha occ. eigenvalues -- -0.37659 -0.37391 -0.37114 -0.36616 -0.36055 Alpha occ. eigenvalues -- -0.35252 -0.34119 -0.31864 -0.30932 -0.30709 Alpha occ. eigenvalues -- -0.30555 -0.29567 -0.28945 -0.28590 -0.28215 Alpha occ. eigenvalues -- -0.27802 -0.26599 -0.24046 Alpha virt. eigenvalues -- -0.07923 -0.04732 -0.03690 -0.03182 -0.02552 Alpha virt. eigenvalues -- -0.02406 -0.01073 -0.00917 -0.00029 0.00360 Alpha virt. eigenvalues -- 0.00748 0.00774 0.01146 0.01370 0.01443 Alpha virt. eigenvalues -- 0.01726 0.02261 0.02434 0.02561 0.02705 Alpha virt. eigenvalues -- 0.03283 0.03345 0.03978 0.04397 0.04577 Alpha virt. eigenvalues -- 0.04778 0.05021 0.05114 0.05401 0.05978 Alpha virt. eigenvalues -- 0.06404 0.06712 0.06806 0.07393 0.07519 Alpha virt. eigenvalues -- 0.07637 0.07770 0.08200 0.08537 0.08905 Alpha virt. eigenvalues -- 0.09198 0.09354 0.09529 0.09868 0.10454 Alpha virt. eigenvalues -- 0.10532 0.10577 0.10859 0.11197 0.11347 Alpha virt. eigenvalues -- 0.11547 0.11773 0.11862 0.12036 0.12251 Alpha virt. eigenvalues -- 0.12561 0.12585 0.12661 0.12777 0.12902 Alpha virt. eigenvalues -- 0.13020 0.13262 0.13370 0.13653 0.13847 Alpha virt. eigenvalues -- 0.13933 0.14104 0.14432 0.14466 0.14682 Alpha virt. eigenvalues -- 0.14995 0.15247 0.15426 0.15692 0.15936 Alpha virt. eigenvalues -- 0.16107 0.16287 0.16483 0.16665 0.16827 Alpha virt. eigenvalues -- 0.16951 0.17284 0.17493 0.17690 0.17764 Alpha virt. eigenvalues -- 0.18032 0.18214 0.18433 0.18765 0.19065 Alpha virt. eigenvalues -- 0.19192 0.19394 0.19573 0.19807 0.19879 Alpha virt. eigenvalues -- 0.20511 0.20650 0.20878 0.21039 0.21401 Alpha virt. eigenvalues -- 0.21552 0.21600 0.22304 0.22493 0.22674 Alpha virt. eigenvalues -- 0.22877 0.22948 0.23221 0.23371 0.23676 Alpha virt. eigenvalues -- 0.23990 0.24052 0.24194 0.24474 0.24547 Alpha virt. eigenvalues -- 0.24816 0.25177 0.25621 0.25785 0.25838 Alpha virt. eigenvalues -- 0.26073 0.26370 0.26454 0.26508 0.26815 Alpha virt. eigenvalues -- 0.27155 0.27243 0.27600 0.27770 0.28034 Alpha virt. eigenvalues -- 0.28113 0.28252 0.28479 0.28859 0.29099 Alpha virt. eigenvalues -- 0.29315 0.29721 0.29773 0.30014 0.30438 Alpha virt. eigenvalues -- 0.30736 0.30982 0.31147 0.31292 0.31440 Alpha virt. eigenvalues -- 0.31889 0.32337 0.32705 0.32858 0.33204 Alpha virt. eigenvalues -- 0.33338 0.33630 0.33860 0.34394 0.34561 Alpha virt. eigenvalues -- 0.34812 0.35041 0.35373 0.35986 0.36007 Alpha virt. eigenvalues -- 0.36323 0.36664 0.36752 0.36921 0.37735 Alpha virt. eigenvalues -- 0.38301 0.38362 0.38767 0.39099 0.39485 Alpha virt. eigenvalues -- 0.40083 0.40252 0.40642 0.41013 0.41357 Alpha virt. eigenvalues -- 0.41661 0.41814 0.42011 0.42725 0.43315 Alpha virt. eigenvalues -- 0.43632 0.44074 0.44119 0.44361 0.45010 Alpha virt. eigenvalues -- 0.45141 0.45845 0.46857 0.46936 0.47512 Alpha virt. eigenvalues -- 0.47674 0.48203 0.48483 0.49561 0.50102 Alpha virt. eigenvalues -- 0.50779 0.51024 0.51557 0.52784 0.53955 Alpha virt. eigenvalues -- 0.54196 0.54420 0.55388 0.55819 0.56076 Alpha virt. eigenvalues -- 0.56825 0.57091 0.57603 0.58232 0.58515 Alpha virt. eigenvalues -- 0.58749 0.59179 0.59682 0.60016 0.60247 Alpha virt. eigenvalues -- 0.60535 0.60922 0.61817 0.62150 0.62678 Alpha virt. eigenvalues -- 0.63123 0.63409 0.63707 0.63981 0.64250 Alpha virt. eigenvalues -- 0.64530 0.64815 0.65640 0.65789 0.65999 Alpha virt. eigenvalues -- 0.66675 0.67285 0.67921 0.68358 0.68956 Alpha virt. eigenvalues -- 0.69209 0.69448 0.69949 0.70381 0.70546 Alpha virt. eigenvalues -- 0.70993 0.71472 0.72014 0.72497 0.72717 Alpha virt. eigenvalues -- 0.73020 0.73377 0.74162 0.74464 0.75119 Alpha virt. eigenvalues -- 0.75794 0.76072 0.76634 0.76926 0.77092 Alpha virt. eigenvalues -- 0.77429 0.77619 0.78268 0.78651 0.78903 Alpha virt. eigenvalues -- 0.79700 0.80264 0.80613 0.80863 0.81686 Alpha virt. eigenvalues -- 0.82424 0.82473 0.83195 0.83698 0.84553 Alpha virt. eigenvalues -- 0.84699 0.86299 0.86465 0.87393 0.87645 Alpha virt. eigenvalues -- 0.87939 0.88322 0.88577 0.89254 0.89441 Alpha virt. eigenvalues -- 0.89864 0.90150 0.90241 0.90892 0.91446 Alpha virt. eigenvalues -- 0.92143 0.92253 0.92758 0.93347 0.93951 Alpha virt. eigenvalues -- 0.94290 0.94718 0.95066 0.95503 0.95679 Alpha virt. eigenvalues -- 0.96657 0.97050 0.97671 0.97771 0.98000 Alpha virt. eigenvalues -- 0.98769 0.99331 0.99593 1.00608 1.01165 Alpha virt. eigenvalues -- 1.01563 1.01705 1.02542 1.03290 1.03488 Alpha virt. eigenvalues -- 1.04070 1.04912 1.05419 1.05967 1.06049 Alpha virt. eigenvalues -- 1.06428 1.06816 1.07081 1.08167 1.08894 Alpha virt. eigenvalues -- 1.09337 1.10497 1.10724 1.11866 1.12824 Alpha virt. eigenvalues -- 1.13230 1.14126 1.14789 1.16019 1.16469 Alpha virt. eigenvalues -- 1.17738 1.18105 1.18534 1.19499 1.20893 Alpha virt. eigenvalues -- 1.21739 1.23700 1.24064 1.25456 1.27270 Alpha virt. eigenvalues -- 1.27441 1.28285 1.29570 1.29605 1.30379 Alpha virt. eigenvalues -- 1.30736 1.31862 1.32593 1.33739 1.34892 Alpha virt. eigenvalues -- 1.35367 1.36784 1.37673 1.37951 1.39258 Alpha virt. eigenvalues -- 1.39905 1.41759 1.43210 1.44102 1.44231 Alpha virt. eigenvalues -- 1.45023 1.45887 1.46805 1.47701 1.48810 Alpha virt. eigenvalues -- 1.49468 1.49797 1.50423 1.50610 1.51040 Alpha virt. eigenvalues -- 1.51619 1.51972 1.52225 1.52596 1.53163 Alpha virt. eigenvalues -- 1.54211 1.55020 1.55314 1.55568 1.56081 Alpha virt. eigenvalues -- 1.56886 1.57555 1.58336 1.59366 1.59803 Alpha virt. eigenvalues -- 1.60159 1.60763 1.61089 1.61637 1.61938 Alpha virt. eigenvalues -- 1.62906 1.63719 1.65020 1.65502 1.66836 Alpha virt. eigenvalues -- 1.67255 1.67989 1.68085 1.68443 1.68896 Alpha virt. eigenvalues -- 1.69654 1.69954 1.71086 1.72021 1.72481 Alpha virt. eigenvalues -- 1.73272 1.73966 1.74213 1.74746 1.75231 Alpha virt. eigenvalues -- 1.75682 1.76193 1.76395 1.77731 1.78536 Alpha virt. eigenvalues -- 1.78933 1.79552 1.80219 1.81551 1.82337 Alpha virt. eigenvalues -- 1.83124 1.83791 1.84854 1.86221 1.87967 Alpha virt. eigenvalues -- 1.88326 1.89197 1.89324 1.90426 1.90796 Alpha virt. eigenvalues -- 1.91418 1.92343 1.93103 1.93596 1.94289 Alpha virt. eigenvalues -- 1.95157 1.95605 1.95952 1.96260 1.97178 Alpha virt. eigenvalues -- 1.97372 1.98217 1.98772 1.99355 1.99538 Alpha virt. eigenvalues -- 2.00176 2.01365 2.01726 2.03187 2.04934 Alpha virt. eigenvalues -- 2.05200 2.06318 2.07140 2.07947 2.08092 Alpha virt. eigenvalues -- 2.09043 2.09358 2.09740 2.10461 2.11580 Alpha virt. eigenvalues -- 2.12178 2.12717 2.13960 2.14397 2.15596 Alpha virt. eigenvalues -- 2.16579 2.17317 2.19674 2.21049 2.21308 Alpha virt. eigenvalues -- 2.22664 2.23985 2.25094 2.27330 2.28175 Alpha virt. eigenvalues -- 2.28893 2.31048 2.31811 2.32305 2.33737 Alpha virt. eigenvalues -- 2.34457 2.35328 2.35356 2.36418 2.38308 Alpha virt. eigenvalues -- 2.39975 2.41343 2.43556 2.43595 2.44776 Alpha virt. eigenvalues -- 2.45016 2.45889 2.46306 2.47045 2.47516 Alpha virt. eigenvalues -- 2.49553 2.51897 2.53005 2.55077 2.55933 Alpha virt. eigenvalues -- 2.58379 2.59477 2.60122 2.60253 2.61138 Alpha virt. eigenvalues -- 2.62323 2.62781 2.63197 2.63631 2.64198 Alpha virt. eigenvalues -- 2.65775 2.66373 2.67103 2.68725 2.69337 Alpha virt. eigenvalues -- 2.70090 2.71183 2.71302 2.71565 2.72449 Alpha virt. eigenvalues -- 2.72865 2.73911 2.74482 2.75392 2.76020 Alpha virt. eigenvalues -- 2.76534 2.76922 2.77948 2.79151 2.79390 Alpha virt. eigenvalues -- 2.80015 2.80645 2.81219 2.81925 2.82519 Alpha virt. eigenvalues -- 2.82826 2.84409 2.84569 2.85218 2.86344 Alpha virt. eigenvalues -- 2.86590 2.87344 2.88934 2.89800 2.90652 Alpha virt. eigenvalues -- 2.91347 2.91605 2.92648 2.93488 2.95469 Alpha virt. eigenvalues -- 2.95742 2.96286 2.97646 2.98104 2.98317 Alpha virt. eigenvalues -- 2.99079 3.01576 3.02841 3.03924 3.05588 Alpha virt. eigenvalues -- 3.06392 3.07846 3.08390 3.09097 3.10402 Alpha virt. eigenvalues -- 3.11684 3.13132 3.14231 3.14451 3.15124 Alpha virt. eigenvalues -- 3.17243 3.18964 3.19642 3.20350 3.20764 Alpha virt. eigenvalues -- 3.22760 3.25654 3.26267 3.27705 3.29890 Alpha virt. eigenvalues -- 3.33402 3.35517 3.37450 3.39362 3.43133 Alpha virt. eigenvalues -- 3.43406 3.47471 3.50225 3.52214 3.53895 Alpha virt. eigenvalues -- 3.54872 3.56237 3.57499 3.58017 3.61319 Alpha virt. eigenvalues -- 3.63623 3.67458 3.68878 3.71117 3.74510 Alpha virt. eigenvalues -- 3.77212 3.78180 3.79082 3.81786 3.82278 Alpha virt. eigenvalues -- 3.83277 3.84475 3.85017 3.89251 3.91080 Alpha virt. eigenvalues -- 3.92108 3.92691 3.93892 3.95255 3.97134 Alpha virt. eigenvalues -- 3.97192 3.99060 4.00662 4.01607 4.03360 Alpha virt. eigenvalues -- 4.05030 4.06254 4.08016 4.10420 4.11484 Alpha virt. eigenvalues -- 4.12709 4.15544 4.16603 4.19345 4.20635 Alpha virt. eigenvalues -- 4.24352 4.28085 4.33597 4.46955 4.47801 Alpha virt. eigenvalues -- 4.58977 4.60850 4.66501 4.80593 4.81703 Alpha virt. eigenvalues -- 4.82700 4.86105 4.87681 5.08042 5.09730 Alpha virt. eigenvalues -- 5.24094 5.42635 5.50116 5.72225 6.32100 Alpha virt. eigenvalues -- 6.39447 6.43086 6.52054 6.71102 6.80080 Alpha virt. eigenvalues -- 8.06661 17.31584 17.51698 17.54770 23.55760 Alpha virt. eigenvalues -- 23.58799 23.75941 23.77489 23.85975 23.87158 Alpha virt. eigenvalues -- 23.89145 23.90138 23.92563 23.93254 23.94150 Alpha virt. eigenvalues -- 23.94309 23.97551 24.00929 24.01226 24.06092 Alpha virt. eigenvalues -- 24.08637 24.08725 24.09681 24.16339 24.17023 Alpha virt. eigenvalues -- 24.44874 35.48141 35.52784 35.66441 35.68011 Alpha virt. eigenvalues -- 35.88238 50.00769 66.78767 66.82974 189.25570 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.794761 -0.006135 0.000018 0.002927 -0.060740 0.471407 2 F -0.006135 8.988831 -0.000837 0.000182 0.012564 -0.000256 3 F 0.000018 -0.000837 9.166549 -0.000001 -0.000015 0.000000 4 O 0.002927 0.000182 -0.000001 7.872120 0.034552 0.011374 5 N -0.060740 0.012564 -0.000015 0.034552 7.881314 -0.019430 6 N 0.471407 -0.000256 0.000000 0.011374 -0.019430 7.099718 7 N -0.013316 -0.004061 -0.000069 0.068022 0.213222 -0.003023 8 N 0.000033 0.000187 0.000035 -0.000439 0.033083 -0.000506 9 N 0.000022 -0.000000 0.000000 -0.000000 -0.000000 -0.000010 10 C -0.574769 -0.077057 0.002377 0.630101 -0.734387 -0.213657 11 C 0.286298 -0.055334 0.001456 -0.092732 -0.158545 -0.310532 12 C 0.502637 -0.104835 0.000948 -0.213573 -1.275055 0.095527 13 C -0.155244 -0.361538 -0.001078 -0.406064 0.002858 -0.064289 14 C 0.043587 0.006004 -0.000261 -0.034571 -0.064592 0.203036 15 C -3.710318 0.001827 -0.000020 -0.156844 0.052674 -0.676433 16 C -0.119661 0.724204 -0.026036 -0.043797 0.654284 -0.047246 17 C 0.058769 0.060750 -0.059607 0.105879 0.403976 0.007493 18 C 3.815056 0.005085 0.000000 -0.033344 0.004392 0.761112 19 C -0.077404 -0.085911 -0.224932 0.071447 0.040352 -0.005688 20 C 0.024316 0.000456 -0.218075 0.137966 -0.076052 0.005249 21 C 0.003045 -0.004189 -0.000674 -0.011684 -0.015495 0.007229 22 C -4.399804 -0.001579 -0.000001 -0.005802 -0.001538 -0.610811 23 C -0.009813 0.058324 0.579018 0.005157 0.114543 -0.001752 24 C 0.296379 0.000396 0.000000 -0.006415 -0.005656 -0.425604 25 C -0.001594 -0.000262 0.000101 0.004118 -0.189374 0.001936 26 C -0.626151 0.000088 -0.000000 -0.001719 -0.001484 -0.290363 27 C 0.906290 -0.000188 0.000000 0.003859 0.006590 0.592194 28 C -0.224004 0.000004 -0.000000 -0.000364 -0.000378 -0.066725 29 C 0.226164 -0.000018 -0.000000 0.006983 0.004564 0.178812 30 C -0.011604 0.000001 -0.000000 0.000740 0.000424 0.009936 31 C -0.014189 0.000000 -0.000000 0.000064 0.000033 -0.001856 32 H -0.100114 0.004194 0.000031 0.017965 -0.006581 -0.011201 33 H -0.041200 0.002671 0.000002 0.011948 0.140260 -0.020470 34 H -0.099044 -0.031019 -0.000243 0.002827 -0.036440 -0.018843 35 H 0.015070 0.000435 0.000015 -0.006968 -0.003055 -0.015024 36 H -0.009652 0.001464 -0.000590 0.005615 0.008965 0.032774 37 H 0.015930 -0.000912 -0.000001 -0.001727 -0.001446 -0.003970 38 H -0.002658 -0.000521 -0.000096 0.192056 -0.036865 -0.012785 39 H -0.000553 0.000872 0.001009 0.017109 0.004181 0.002819 40 H 0.001137 -0.014428 -0.017715 -0.000108 -0.001365 -0.000130 41 H -0.000146 0.000547 -0.023198 0.000099 -0.003081 -0.000078 42 H 0.004489 0.000679 -0.000098 0.000111 -0.111483 0.000280 43 H -0.143883 -0.000056 -0.000000 -0.000291 -0.000846 -0.011180 44 H -0.000040 0.000028 0.000001 -0.000879 -0.000599 0.000101 45 H 0.045629 0.000001 -0.000000 0.000023 -0.000115 0.002612 46 H 0.013319 -0.000030 0.000000 0.002399 -0.001518 0.038204 47 H -0.002806 -0.000000 0.000000 -0.000002 0.000004 -0.000143 48 H -0.000705 0.000000 -0.000000 -0.000146 -0.000057 -0.001471 7 8 9 10 11 12 1 S -0.013316 0.000033 0.000022 -0.574769 0.286298 0.502637 2 F -0.004061 0.000187 -0.000000 -0.077057 -0.055334 -0.104835 3 F -0.000069 0.000035 0.000000 0.002377 0.001456 0.000948 4 O 0.068022 -0.000439 -0.000000 0.630101 -0.092732 -0.213573 5 N 0.213222 0.033083 -0.000000 -0.734387 -0.158545 -1.275055 6 N -0.003023 -0.000506 -0.000010 -0.213657 -0.310532 0.095527 7 N 6.994311 -0.031210 -0.000000 -0.097191 -0.107721 -0.455348 8 N -0.031210 6.673945 -0.000000 0.008049 -0.002382 -0.006805 9 N -0.000000 -0.000000 6.996458 -0.000005 0.000035 0.000001 10 C -0.097191 0.008049 -0.000005 31.157812 -6.055787 -7.032732 11 C -0.107721 -0.002382 0.000035 -6.055787 14.149567 1.619323 12 C -0.455348 -0.006805 0.000001 -7.032732 1.619323 18.403331 13 C 0.186938 0.007864 -0.000000 5.754618 -5.175761 -3.202721 14 C -0.049449 0.001576 0.000002 1.315378 -1.053585 -0.444447 15 C -0.125140 0.005922 -0.000216 -7.267776 2.074174 2.093649 16 C 0.024363 0.001357 0.000000 -9.606642 0.554846 0.566550 17 C 0.280617 0.020343 -0.000000 1.752461 -1.227941 -3.395116 18 C 0.033162 -0.002881 -0.005364 -3.004161 1.124142 0.534330 19 C -0.005366 -0.017214 -0.000000 -0.794078 0.727715 0.106718 20 C 0.027942 0.012163 -0.000000 1.442203 0.372237 0.193257 21 C -0.119784 0.300773 0.000000 -0.329339 0.134725 -0.224538 22 C 0.012808 0.000368 0.000180 0.977954 -0.988968 -0.259009 23 C 0.042711 0.001175 0.000000 -1.568609 -0.334926 -0.555886 24 C 0.007053 -0.000286 0.048073 -0.195388 0.225689 0.002856 25 C 0.328174 0.312357 -0.000000 0.100092 -0.008609 -0.182037 26 C 0.004983 -0.000090 0.014924 -0.004171 -0.043723 -0.015772 27 C -0.008370 0.000020 0.012696 -0.108740 0.010603 0.095137 28 C 0.000444 -0.000007 -0.010447 0.035425 -0.007059 -0.008016 29 C -0.002876 0.000047 0.032217 0.065673 -0.025604 -0.007461 30 C -0.000085 -0.000003 0.912367 -0.003915 -0.021346 0.007397 31 C 0.000025 0.000000 -0.748942 0.003972 -0.008826 -0.001237 32 H 0.011778 -0.000107 0.000001 -0.862948 0.741526 0.201690 33 H -0.002236 0.012001 0.000002 0.068603 -0.068521 0.038859 34 H 0.022295 0.003046 -0.000000 0.024753 -0.017700 0.243549 35 H 0.003748 -0.000024 0.000003 -0.018405 0.056870 0.008072 36 H 0.002359 -0.000063 0.000000 0.150838 -0.309171 -0.117438 37 H -0.002697 0.000018 -0.000001 -0.167817 0.014942 0.022483 38 H 0.016702 0.005265 0.000000 0.163725 -0.097066 -0.144022 39 H -0.017363 -0.000716 -0.000000 -0.066192 0.054583 0.001170 40 H -0.001855 0.000277 -0.000000 0.023401 0.001170 0.007524 41 H -0.000584 0.000198 -0.000000 0.049431 0.008874 0.025852 42 H -0.001077 -0.056774 0.000000 -0.020111 0.006431 0.054416 43 H 0.000009 0.000012 0.000020 0.008717 -0.017549 -0.001639 44 H -0.063353 -0.067104 -0.000000 0.017909 0.001890 -0.010256 45 H 0.000059 -0.000004 -0.000600 0.002116 -0.000249 -0.000886 46 H -0.002366 -0.000049 -0.001142 0.011002 -0.007571 0.005518 47 H -0.000003 0.000000 0.001719 0.000092 0.000130 0.000008 48 H 0.000046 0.000000 0.002810 0.000683 0.000816 -0.000736 13 14 15 16 17 18 1 S -0.155244 0.043587 -3.710318 -0.119661 0.058769 3.815056 2 F -0.361538 0.006004 0.001827 0.724204 0.060750 0.005085 3 F -0.001078 -0.000261 -0.000020 -0.026036 -0.059607 0.000000 4 O -0.406064 -0.034571 -0.156844 -0.043797 0.105879 -0.033344 5 N 0.002858 -0.064592 0.052674 0.654284 0.403976 0.004392 6 N -0.064289 0.203036 -0.676433 -0.047246 0.007493 0.761112 7 N 0.186938 -0.049449 -0.125140 0.024363 0.280617 0.033162 8 N 0.007864 0.001576 0.005922 0.001357 0.020343 -0.002881 9 N -0.000000 0.000002 -0.000216 0.000000 -0.000000 -0.005364 10 C 5.754618 1.315378 -7.267776 -9.606642 1.752461 -3.004161 11 C -5.175761 -1.053585 2.074174 0.554846 -1.227941 1.124142 12 C -3.202721 -0.444447 2.093649 0.566550 -3.395116 0.534330 13 C 22.225643 0.662370 -2.633558 -3.356888 0.137320 -0.955324 14 C 0.662370 7.567705 -0.981959 -0.602643 0.189492 -0.470715 15 C -2.633558 -0.981959 21.717244 2.147595 -1.589967 -6.789296 16 C -3.356888 -0.602643 2.147595 34.084119 -4.817953 0.371871 17 C 0.137320 0.189492 -1.589967 -4.817953 13.421290 -0.039747 18 C -0.955324 -0.470715 -6.789296 0.371871 -0.039747 17.109044 19 C -3.879753 -0.227811 0.395306 -12.313178 1.926432 0.067346 20 C -3.017043 0.094486 -0.009448 -4.663548 -0.255579 0.002293 21 C -0.174073 -0.012501 0.052008 0.064945 -0.141117 0.051540 22 C 0.352720 -0.111694 2.872472 0.008482 -0.044547 -7.208162 23 C -0.374486 -0.052342 0.018499 3.877919 -1.302158 0.002721 24 C -0.067137 -0.087227 -0.673373 -0.003403 0.003045 1.448670 25 C 0.072989 -0.001929 -0.017721 -0.031299 0.004743 0.005372 26 C -0.020532 -0.070687 -1.064129 0.006872 0.002148 -0.491574 27 C -0.004894 0.050062 -0.640820 -0.008001 0.011042 0.655476 28 C -0.000991 -0.009845 0.069718 -0.000468 0.000431 -0.139232 29 C 0.009539 0.024909 -0.064384 -0.000795 0.007285 -0.394275 30 C 0.000764 -0.005936 -0.018399 -0.000600 0.000468 -0.438890 31 C 0.000298 -0.000514 0.058278 -0.000098 0.000215 0.287378 32 H -0.636379 -0.290216 0.308202 0.007215 -0.059492 0.288550 33 H -0.015742 -0.035296 -0.037933 0.035428 0.084290 -0.029060 34 H 0.119143 0.007785 0.179396 0.030951 -0.067096 -0.133814 35 H -0.065733 0.366180 -0.012208 0.008427 0.010651 0.035807 36 H 0.215064 0.519063 -0.174117 0.044908 0.067259 0.003205 37 H -0.032506 0.430363 0.114077 -0.002973 -0.024844 -0.017046 38 H 0.127013 0.026304 0.035748 0.012478 0.025106 -0.051563 39 H -0.085196 0.002792 0.022806 0.064849 0.349695 0.005527 40 H 0.059222 0.005769 -0.008443 -0.292146 0.046818 -0.000737 41 H -0.004184 -0.000131 0.005494 -0.025319 -0.002566 -0.000275 42 H -0.027316 -0.000839 -0.000829 0.016657 -0.005168 0.004767 43 H 0.005376 0.002283 0.169607 0.000463 -0.001790 -0.186493 44 H 0.001436 0.000451 -0.000187 -0.002343 -0.004514 0.000276 45 H -0.000216 -0.000267 -0.052871 0.000063 0.000139 0.018189 46 H -0.005190 -0.000354 -0.000322 -0.006430 0.005264 -0.056662 47 H 0.000023 0.000002 0.004193 -0.000002 -0.000005 -0.007422 48 H 0.000126 0.000813 -0.003415 0.000083 -0.000220 0.003832 19 20 21 22 23 24 1 S -0.077404 0.024316 0.003045 -4.399804 -0.009813 0.296379 2 F -0.085911 0.000456 -0.004189 -0.001579 0.058324 0.000396 3 F -0.224932 -0.218075 -0.000674 -0.000001 0.579018 0.000000 4 O 0.071447 0.137966 -0.011684 -0.005802 0.005157 -0.006415 5 N 0.040352 -0.076052 -0.015495 -0.001538 0.114543 -0.005656 6 N -0.005688 0.005249 0.007229 -0.610811 -0.001752 -0.425604 7 N -0.005366 0.027942 -0.119784 0.012808 0.042711 0.007053 8 N -0.017214 0.012163 0.300773 0.000368 0.001175 -0.000286 9 N -0.000000 -0.000000 0.000000 0.000180 0.000000 0.048073 10 C -0.794078 1.442203 -0.329339 0.977954 -1.568609 -0.195388 11 C 0.727715 0.372237 0.134725 -0.988968 -0.334926 0.225689 12 C 0.106718 0.193257 -0.224538 -0.259009 -0.555886 0.002856 13 C -3.879753 -3.017043 -0.174073 0.352720 -0.374486 -0.067137 14 C -0.227811 0.094486 -0.012501 -0.111694 -0.052342 -0.087227 15 C 0.395306 -0.009448 0.052008 2.872472 0.018499 -0.673373 16 C -12.313178 -4.663548 0.064945 0.008482 3.877919 -0.003403 17 C 1.926432 -0.255579 -0.141117 -0.044547 -1.302158 0.003045 18 C 0.067346 0.002293 0.051540 -7.208162 0.002721 1.448670 19 C 21.572760 0.331898 0.152143 -0.030989 -3.162172 0.003195 20 C 0.331898 12.705059 -0.040900 -0.010718 -1.244039 -0.000586 21 C 0.152143 -0.040900 5.931508 -0.019351 0.025999 0.001043 22 C -0.030989 -0.010718 -0.019351 17.160790 0.003482 -1.121420 23 C -3.162172 -1.244039 0.025999 0.003482 11.123166 -0.000387 24 C 0.003195 -0.000586 0.001043 -1.121420 -0.000387 10.701691 25 C 0.006673 -0.031505 -0.075903 0.002077 0.014837 0.001479 26 C 0.000566 -0.000256 0.000864 1.999432 0.000089 0.540460 27 C 0.000611 0.003960 0.003754 -2.429481 -0.000410 0.627216 28 C -0.000034 -0.000020 -0.000114 -0.198170 0.000008 -1.925317 29 C 0.000474 0.000447 0.000056 -0.304514 -0.000082 -2.824596 30 C -0.000026 0.000079 0.000032 -0.064065 -0.000005 0.616012 31 C 0.000001 0.000011 -0.000021 -0.031176 -0.000001 -2.173376 32 H 0.418982 0.045642 -0.000323 -0.009816 -0.011210 0.029845 33 H -0.022188 0.007371 -0.027043 0.013976 0.013742 0.016269 34 H -0.037494 -0.007585 0.013541 0.065686 0.003173 -0.001137 35 H -0.005903 0.004114 -0.000102 -0.002760 0.001423 0.014990 36 H -0.055478 -0.056251 -0.002002 -0.002867 0.047779 -0.002851 37 H 0.016730 0.002186 0.000616 -0.012025 -0.006623 -0.004839 38 H -0.025909 0.020953 -0.001935 0.010397 0.014842 -0.008248 39 H 0.100128 -0.168668 0.008219 -0.000941 0.020744 -0.000723 40 H 0.776760 -0.041765 -0.001362 -0.000330 -0.293049 -0.000018 41 H -0.072739 0.566027 -0.000060 0.000078 -0.235024 0.000000 42 H 0.009512 0.000614 0.441465 -0.001620 0.004787 -0.000118 43 H -0.000547 -0.000155 -0.000628 0.570037 0.000068 -0.040488 44 H 0.000166 -0.002523 0.026851 -0.000032 -0.000311 0.000139 45 H 0.000022 -0.000004 0.000040 -0.077056 -0.000002 -0.026838 46 H 0.000300 0.001245 0.000260 0.012008 -0.000206 -0.232359 47 H 0.000000 -0.000000 -0.000002 0.020487 -0.000000 0.042324 48 H -0.000001 -0.000046 -0.000015 0.000705 0.000001 0.094716 25 26 27 28 29 30 1 S -0.001594 -0.626151 0.906290 -0.224004 0.226164 -0.011604 2 F -0.000262 0.000088 -0.000188 0.000004 -0.000018 0.000001 3 F 0.000101 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 4 O 0.004118 -0.001719 0.003859 -0.000364 0.006983 0.000740 5 N -0.189374 -0.001484 0.006590 -0.000378 0.004564 0.000424 6 N 0.001936 -0.290363 0.592194 -0.066725 0.178812 0.009936 7 N 0.328174 0.004983 -0.008370 0.000444 -0.002876 -0.000085 8 N 0.312357 -0.000090 0.000020 -0.000007 0.000047 -0.000003 9 N -0.000000 0.014924 0.012696 -0.010447 0.032217 0.912367 10 C 0.100092 -0.004171 -0.108740 0.035425 0.065673 -0.003915 11 C -0.008609 -0.043723 0.010603 -0.007059 -0.025604 -0.021346 12 C -0.182037 -0.015772 0.095137 -0.008016 -0.007461 0.007397 13 C 0.072989 -0.020532 -0.004894 -0.000991 0.009539 0.000764 14 C -0.001929 -0.070687 0.050062 -0.009845 0.024909 -0.005936 15 C -0.017721 -1.064129 -0.640820 0.069718 -0.064384 -0.018399 16 C -0.031299 0.006872 -0.008001 -0.000468 -0.000795 -0.000600 17 C 0.004743 0.002148 0.011042 0.000431 0.007285 0.000468 18 C 0.005372 -0.491574 0.655476 -0.139232 -0.394275 -0.438890 19 C 0.006673 0.000566 0.000611 -0.000034 0.000474 -0.000026 20 C -0.031505 -0.000256 0.003960 -0.000020 0.000447 0.000079 21 C -0.075903 0.000864 0.003754 -0.000114 0.000056 0.000032 22 C 0.002077 1.999432 -2.429481 -0.198170 -0.304514 -0.064065 23 C 0.014837 0.000089 -0.000410 0.000008 -0.000082 -0.000005 24 C 0.001479 0.540460 0.627216 -1.925317 -2.824596 0.616012 25 C 5.345156 0.000428 -0.001532 0.000063 -0.000511 -0.000056 26 C 0.000428 8.716121 -1.703080 0.793399 -0.784144 -0.071826 27 C -0.001532 -1.703080 9.399576 -0.433436 -0.248987 -0.396115 28 C 0.000063 0.793399 -0.433436 10.466178 -2.351047 -0.275187 29 C -0.000511 -0.784144 -0.248987 -2.351047 12.275944 0.843368 30 C -0.000056 -0.071826 -0.396115 -0.275187 0.843368 14.444837 31 C 0.000006 -0.797684 -0.504773 0.646547 -0.340560 -11.508586 32 H -0.001035 0.028988 -0.037572 0.001981 -0.010292 -0.001980 33 H -0.004578 0.002421 -0.023011 0.002244 -0.012363 0.000471 34 H -0.013169 -0.004234 -0.002150 -0.000098 -0.000626 0.000379 35 H 0.000074 0.006391 -0.009100 0.001541 -0.016525 -0.000221 36 H 0.001003 -0.000789 0.002956 -0.000245 0.001427 -0.000164 37 H -0.000168 -0.002498 0.012400 -0.000720 0.005081 0.001261 38 H -0.009865 -0.002077 0.001111 -0.000247 0.000559 0.001119 39 H 0.001856 0.000072 0.000838 -0.000030 0.000859 -0.000007 40 H -0.000010 -0.000021 0.000047 -0.000001 0.000009 0.000000 41 H -0.002104 -0.000006 0.000011 -0.000001 -0.000001 0.000002 42 H 0.026343 0.000131 -0.000074 -0.000005 -0.000040 -0.000022 43 H -0.000010 -0.002264 -0.062750 -0.015568 -0.012651 -0.004882 44 H 0.436024 0.000009 -0.000078 0.000006 -0.000091 -0.000006 45 H 0.000009 0.392851 0.004201 0.087389 -0.034420 -0.027977 46 H 0.000030 -0.031833 0.429990 -0.050113 0.241136 -0.057989 47 H 0.000001 -0.010740 0.016869 0.258140 0.068607 0.020347 48 H 0.000012 0.026357 0.022009 0.067425 0.204296 -0.003919 31 32 33 34 35 36 1 S -0.014189 -0.100114 -0.041200 -0.099044 0.015070 -0.009652 2 F 0.000000 0.004194 0.002671 -0.031019 0.000435 0.001464 3 F -0.000000 0.000031 0.000002 -0.000243 0.000015 -0.000590 4 O 0.000064 0.017965 0.011948 0.002827 -0.006968 0.005615 5 N 0.000033 -0.006581 0.140260 -0.036440 -0.003055 0.008965 6 N -0.001856 -0.011201 -0.020470 -0.018843 -0.015024 0.032774 7 N 0.000025 0.011778 -0.002236 0.022295 0.003748 0.002359 8 N 0.000000 -0.000107 0.012001 0.003046 -0.000024 -0.000063 9 N -0.748942 0.000001 0.000002 -0.000000 0.000003 0.000000 10 C 0.003972 -0.862948 0.068603 0.024753 -0.018405 0.150838 11 C -0.008826 0.741526 -0.068521 -0.017700 0.056870 -0.309171 12 C -0.001237 0.201690 0.038859 0.243549 0.008072 -0.117438 13 C 0.000298 -0.636379 -0.015742 0.119143 -0.065733 0.215064 14 C -0.000514 -0.290216 -0.035296 0.007785 0.366180 0.519063 15 C 0.058278 0.308202 -0.037933 0.179396 -0.012208 -0.174117 16 C -0.000098 0.007215 0.035428 0.030951 0.008427 0.044908 17 C 0.000215 -0.059492 0.084290 -0.067096 0.010651 0.067259 18 C 0.287378 0.288550 -0.029060 -0.133814 0.035807 0.003205 19 C 0.000001 0.418982 -0.022188 -0.037494 -0.005903 -0.055478 20 C 0.000011 0.045642 0.007371 -0.007585 0.004114 -0.056251 21 C -0.000021 -0.000323 -0.027043 0.013541 -0.000102 -0.002002 22 C -0.031176 -0.009816 0.013976 0.065686 -0.002760 -0.002867 23 C -0.000001 -0.011210 0.013742 0.003173 0.001423 0.047779 24 C -2.173376 0.029845 0.016269 -0.001137 0.014990 -0.002851 25 C 0.000006 -0.001035 -0.004578 -0.013169 0.000074 0.001003 26 C -0.797684 0.028988 0.002421 -0.004234 0.006391 -0.000789 27 C -0.504773 -0.037572 -0.023011 -0.002150 -0.009100 0.002956 28 C 0.646547 0.001981 0.002244 -0.000098 0.001541 -0.000245 29 C -0.340560 -0.010292 -0.012363 -0.000626 -0.016525 0.001427 30 C -11.508586 -0.001980 0.000471 0.000379 -0.000221 -0.000164 31 C 23.091695 -0.000308 -0.000337 0.000098 -0.000699 -0.000046 32 H -0.000308 0.747069 -0.012577 -0.014815 0.009783 -0.035127 33 H -0.000337 -0.012577 0.638360 -0.052202 -0.000771 0.004913 34 H 0.000098 -0.014815 -0.052202 0.574009 -0.000277 -0.000858 35 H -0.000699 0.009783 -0.000771 -0.000277 0.494411 -0.034341 36 H -0.000046 -0.035127 0.004913 -0.000858 -0.034341 0.591349 37 H 0.000302 -0.010119 -0.002019 0.000501 -0.027917 -0.040110 38 H 0.000117 -0.009772 -0.002950 0.006870 0.003362 -0.002690 39 H 0.000001 -0.000541 0.003325 -0.003484 -0.004991 0.001899 40 H 0.000000 -0.002741 -0.000024 -0.000754 -0.000080 -0.000827 41 H 0.000000 0.001989 -0.000483 0.001046 0.000571 -0.003646 42 H -0.000003 0.002312 -0.001824 -0.019881 0.000040 -0.000388 43 H -0.000084 -0.000018 -0.003720 0.003814 -0.000284 0.000093 44 H 0.000001 -0.000152 -0.000243 0.000396 -0.000016 0.000045 45 H 0.044158 0.000307 -0.000644 -0.000516 0.000184 -0.000053 46 H 0.067622 -0.001337 -0.008014 -0.000064 -0.006014 -0.000738 47 H -0.119750 0.000010 0.000010 0.000018 -0.000040 0.000003 48 H -0.129222 0.000085 0.000131 -0.000017 0.000552 0.000062 37 38 39 40 41 42 1 S 0.015930 -0.002658 -0.000553 0.001137 -0.000146 0.004489 2 F -0.000912 -0.000521 0.000872 -0.014428 0.000547 0.000679 3 F -0.000001 -0.000096 0.001009 -0.017715 -0.023198 -0.000098 4 O -0.001727 0.192056 0.017109 -0.000108 0.000099 0.000111 5 N -0.001446 -0.036865 0.004181 -0.001365 -0.003081 -0.111483 6 N -0.003970 -0.012785 0.002819 -0.000130 -0.000078 0.000280 7 N -0.002697 0.016702 -0.017363 -0.001855 -0.000584 -0.001077 8 N 0.000018 0.005265 -0.000716 0.000277 0.000198 -0.056774 9 N -0.000001 0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 C -0.167817 0.163725 -0.066192 0.023401 0.049431 -0.020111 11 C 0.014942 -0.097066 0.054583 0.001170 0.008874 0.006431 12 C 0.022483 -0.144022 0.001170 0.007524 0.025852 0.054416 13 C -0.032506 0.127013 -0.085196 0.059222 -0.004184 -0.027316 14 C 0.430363 0.026304 0.002792 0.005769 -0.000131 -0.000839 15 C 0.114077 0.035748 0.022806 -0.008443 0.005494 -0.000829 16 C -0.002973 0.012478 0.064849 -0.292146 -0.025319 0.016657 17 C -0.024844 0.025106 0.349695 0.046818 -0.002566 -0.005168 18 C -0.017046 -0.051563 0.005527 -0.000737 -0.000275 0.004767 19 C 0.016730 -0.025909 0.100128 0.776760 -0.072739 0.009512 20 C 0.002186 0.020953 -0.168668 -0.041765 0.566027 0.000614 21 C 0.000616 -0.001935 0.008219 -0.001362 -0.000060 0.441465 22 C -0.012025 0.010397 -0.000941 -0.000330 0.000078 -0.001620 23 C -0.006623 0.014842 0.020744 -0.293049 -0.235024 0.004787 24 C -0.004839 -0.008248 -0.000723 -0.000018 0.000000 -0.000118 25 C -0.000168 -0.009865 0.001856 -0.000010 -0.002104 0.026343 26 C -0.002498 -0.002077 0.000072 -0.000021 -0.000006 0.000131 27 C 0.012400 0.001111 0.000838 0.000047 0.000011 -0.000074 28 C -0.000720 -0.000247 -0.000030 -0.000001 -0.000001 -0.000005 29 C 0.005081 0.000559 0.000859 0.000009 -0.000001 -0.000040 30 C 0.001261 0.001119 -0.000007 0.000000 0.000002 -0.000022 31 C 0.000302 0.000117 0.000001 0.000000 0.000000 -0.000003 32 H -0.010119 -0.009772 -0.000541 -0.002741 0.001989 0.002312 33 H -0.002019 -0.002950 0.003325 -0.000024 -0.000483 -0.001824 34 H 0.000501 0.006870 -0.003484 -0.000754 0.001046 -0.019881 35 H -0.027917 0.003362 -0.004991 -0.000080 0.000571 0.000040 36 H -0.040110 -0.002690 0.001899 -0.000827 -0.003646 -0.000388 37 H 0.549922 -0.001376 0.001717 0.000235 0.000177 -0.000037 38 H -0.001376 0.429943 -0.009773 -0.000043 0.000612 0.000424 39 H 0.001717 -0.009773 0.489739 0.002291 -0.018921 0.000726 40 H 0.000235 -0.000043 0.002291 0.487366 -0.001880 -0.000280 41 H 0.000177 0.000612 -0.018921 -0.001880 0.487336 -0.000270 42 H -0.000037 0.000424 0.000726 -0.000280 -0.000270 0.469046 43 H -0.000968 0.000108 -0.000025 -0.000011 0.000001 -0.000036 44 H 0.000013 -0.001025 0.000089 0.000008 -0.000093 0.000302 45 H 0.000302 0.000020 0.000012 0.000001 -0.000000 0.000009 46 H 0.002228 -0.004993 0.000651 0.000002 -0.000027 0.000041 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 -0.143883 -0.000040 0.045629 0.013319 -0.002806 -0.000705 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 -0.000291 -0.000879 0.000023 0.002399 -0.000002 -0.000146 5 N -0.000846 -0.000599 -0.000115 -0.001518 0.000004 -0.000057 6 N -0.011180 0.000101 0.002612 0.038204 -0.000143 -0.001471 7 N 0.000009 -0.063353 0.000059 -0.002366 -0.000003 0.000046 8 N 0.000012 -0.067104 -0.000004 -0.000049 0.000000 0.000000 9 N 0.000020 -0.000000 -0.000600 -0.001142 0.001719 0.002810 10 C 0.008717 0.017909 0.002116 0.011002 0.000092 0.000683 11 C -0.017549 0.001890 -0.000249 -0.007571 0.000130 0.000816 12 C -0.001639 -0.010256 -0.000886 0.005518 0.000008 -0.000736 13 C 0.005376 0.001436 -0.000216 -0.005190 0.000023 0.000126 14 C 0.002283 0.000451 -0.000267 -0.000354 0.000002 0.000813 15 C 0.169607 -0.000187 -0.052871 -0.000322 0.004193 -0.003415 16 C 0.000463 -0.002343 0.000063 -0.006430 -0.000002 0.000083 17 C -0.001790 -0.004514 0.000139 0.005264 -0.000005 -0.000220 18 C -0.186493 0.000276 0.018189 -0.056662 -0.007422 0.003832 19 C -0.000547 0.000166 0.000022 0.000300 0.000000 -0.000001 20 C -0.000155 -0.002523 -0.000004 0.001245 -0.000000 -0.000046 21 C -0.000628 0.026851 0.000040 0.000260 -0.000002 -0.000015 22 C 0.570037 -0.000032 -0.077056 0.012008 0.020487 0.000705 23 C 0.000068 -0.000311 -0.000002 -0.000206 -0.000000 0.000001 24 C -0.040488 0.000139 -0.026838 -0.232359 0.042324 0.094716 25 C -0.000010 0.436024 0.000009 0.000030 0.000001 0.000012 26 C -0.002264 0.000009 0.392851 -0.031833 -0.010740 0.026357 27 C -0.062750 -0.000078 0.004201 0.429990 0.016869 0.022009 28 C -0.015568 0.000006 0.087389 -0.050113 0.258140 0.067425 29 C -0.012651 -0.000091 -0.034420 0.241136 0.068607 0.204296 30 C -0.004882 -0.000006 -0.027977 -0.057989 0.020347 -0.003919 31 C -0.000084 0.000001 0.044158 0.067622 -0.119750 -0.129222 32 H -0.000018 -0.000152 0.000307 -0.001337 0.000010 0.000085 33 H -0.003720 -0.000243 -0.000644 -0.008014 0.000010 0.000131 34 H 0.003814 0.000396 -0.000516 -0.000064 0.000018 -0.000017 35 H -0.000284 -0.000016 0.000184 -0.006014 -0.000040 0.000552 36 H 0.000093 0.000045 -0.000053 -0.000738 0.000003 0.000062 37 H -0.000968 0.000013 0.000302 0.002228 -0.000029 -0.000123 38 H 0.000108 -0.001025 0.000020 -0.004993 -0.000017 0.000154 39 H -0.000025 0.000089 0.000012 0.000651 -0.000000 -0.000012 40 H -0.000011 0.000008 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 0.000302 0.000009 0.000041 -0.000000 0.000000 43 H 0.422048 -0.000001 -0.020029 0.001398 0.004385 -0.000229 44 H -0.000001 0.462647 0.000000 0.000003 0.000000 0.000002 45 H -0.020029 0.000000 0.561742 -0.007015 -0.031622 0.003667 46 H 0.001398 0.000003 -0.007015 0.547476 0.003996 -0.033942 47 H 0.004385 0.000000 -0.031622 0.003996 0.497039 -0.004273 48 H -0.000229 0.000002 0.003667 -0.033942 -0.004273 0.503289 Mulliken charges: 1 1 S -0.121733 2 F -0.120628 3 F -0.178014 4 O -0.188171 5 N 0.193355 6 N 0.311664 7 N -0.167232 8 N -0.213453 9 N -0.254805 10 C 1.036490 11 C 0.029166 12 C -1.171238 13 C 0.782514 14 C -0.910600 15 C 0.311237 16 C -1.337462 17 C 0.056002 18 C -0.183108 19 C 0.318577 20 C -0.157410 21 C -0.017502 22 C -0.134896 23 C -0.820717 24 C 1.106250 25 C -0.092683 26 C -0.495742 27 C -0.245957 28 C -0.713055 29 C -0.761594 30 C 2.053805 31 C -1.818531 32 H 0.258630 33 H 0.328154 34 H 0.260283 35 H 0.188742 36 H 0.147457 37 H 0.174027 38 H 0.331511 39 H 0.217555 40 H 0.268086 41 H 0.246472 42 H 0.204710 43 H 0.340636 44 H 0.205053 45 H 0.117639 46 H 0.132186 47 H 0.238450 48 H 0.245879 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.121733 2 F -0.120628 3 F -0.178014 4 O 0.143340 5 N 0.193355 6 N 0.311664 7 N -0.167232 8 N -0.213453 9 N -0.254805 10 C 1.036490 11 C 0.287796 12 C -0.582801 13 C 0.782514 14 C -0.400374 15 C 0.311237 16 C -1.337462 17 C 0.273557 18 C -0.183108 19 C 0.586664 20 C 0.089061 21 C 0.187209 22 C 0.205741 23 C -0.820717 24 C 1.106250 25 C 0.112371 26 C -0.378104 27 C -0.113771 28 C -0.474605 29 C -0.515715 30 C 2.053805 31 C -1.818531 Electronic spatial extent (au): = 17595.4885 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3027 Y= -3.8691 Z= 5.7208 Tot= 8.7073 Quadrupole moment (field-independent basis, Debye-Ang): XX= -269.1160 YY= -196.9296 ZZ= -171.2942 XY= -6.4135 XZ= 27.8055 YZ= -6.8639 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.6694 YY= 15.5170 ZZ= 41.1524 XY= -6.4135 XZ= 27.8055 YZ= -6.8639 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -644.0886 YYY= -3.5967 ZZZ= -36.5635 XYY= 20.1860 XXY= -154.1125 XXZ= 243.8213 XZZ= -26.0303 YZZ= 12.7416 YYZ= -38.8139 XYZ= 26.2754 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27716.3179 YYYY= -3254.4861 ZZZZ= -1976.5438 XXXY= -952.8153 XXXZ= 1720.7883 YYYX= 370.1760 YYYZ= 1.7348 ZZZX= 50.9388 ZZZY= 136.1470 XXYY= -4130.0834 XXZZ= -3535.8125 YYZZ= -858.7680 XXYZ= 68.7588 YYXZ= 73.3496 ZZXY= -58.8881 N-N= 3.077250242013D+03 E-N=-1.036231526819D+04 KE= 1.789717349955D+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 0.001392901 0.000706093 -0.001583821 2 9 -0.000440981 -0.000264179 -0.001342784 3 9 -0.003784627 -0.000615401 -0.000903563 4 8 0.001617108 0.001753097 -0.002247868 5 7 -0.002310526 0.001510687 0.001343409 6 7 0.000971673 0.000516348 -0.002066050 7 7 -0.001102430 0.001724189 0.000485359 8 7 -0.000195681 0.001401116 -0.001283566 9 7 0.001906549 0.000646221 -0.000866236 10 6 -0.001620987 -0.001220783 0.002711289 11 6 -0.000422368 -0.000060979 0.000525043 12 6 0.000191579 -0.001327846 0.000773688 13 6 0.000180810 0.000099313 -0.000659704 14 6 -0.000340288 -0.000127991 0.000437989 15 6 -0.001940799 -0.001002621 0.002754532 16 6 0.000265779 -0.000239245 0.001518689 17 6 0.000631849 0.000019555 0.000399525 18 6 0.000492643 -0.000032628 0.000752735 19 6 -0.000778436 -0.000136079 -0.000119607 20 6 -0.001267753 -0.000025747 -0.000786104 21 6 0.001925998 -0.005180490 0.002657197 22 6 -0.000286382 -0.000293348 0.000055024 23 6 0.005464266 0.000855781 0.001467499 24 6 -0.000868382 -0.000163272 0.000397273 25 6 0.001601733 0.001443751 -0.003466733 26 6 0.000738584 -0.000386429 0.001238308 27 6 0.000599149 0.000218941 -0.000386795 28 6 0.001196662 -0.000179348 0.001000526 29 6 -0.000389926 0.000680593 -0.002260106 30 6 0.000038092 0.000000986 0.000038507 31 6 -0.003244672 -0.001011377 0.001291575 32 1 0.000460948 0.000103977 -0.000576844 33 1 -0.000449510 0.000391454 0.000559102 34 1 0.000378075 0.000369039 -0.000370829 35 1 -0.000041718 -0.000527847 -0.000447767 36 1 0.000142051 -0.000038465 0.000017259 37 1 -0.000159203 0.000168703 0.000050219 38 1 -0.000885661 -0.000140275 -0.000320592 39 1 -0.000777788 0.000076345 -0.000345879 40 1 0.000114329 -0.000023281 0.000249551 41 1 0.000375604 0.000074060 -0.000263718 42 1 0.000370466 -0.000094242 -0.000077659 43 1 0.000001314 -0.000099196 0.000236495 44 1 0.000057758 0.000067974 -0.000270559 45 1 0.000172827 0.000257684 -0.000309853 46 1 0.000888900 0.000380507 -0.000434363 47 1 -0.000427259 -0.000217344 0.000451910 48 1 -0.000442268 -0.000058001 -0.000021703 ------------------------------------------------------------------- Cartesian Forces: Max 0.005464266 RMS 0.001218811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004144862 RMS 0.000757944 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00251 0.00618 Eigenvalues --- 0.00931 0.01108 0.01168 0.01329 0.01504 Eigenvalues --- 0.01566 0.01603 0.01695 0.01695 0.01752 Eigenvalues --- 0.01927 0.02043 0.02053 0.02113 0.02119 Eigenvalues --- 0.02136 0.02141 0.02152 0.02155 0.02156 Eigenvalues --- 0.02187 0.02195 0.02200 0.02219 0.02227 Eigenvalues --- 0.02238 0.02279 0.02284 0.02287 0.02337 Eigenvalues --- 0.02445 0.02491 0.02522 0.03629 0.04221 Eigenvalues --- 0.04770 0.04934 0.05378 0.05521 0.05632 Eigenvalues --- 0.05787 0.06199 0.06951 0.09438 0.12798 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16500 Eigenvalues --- 0.16993 0.17001 0.18452 0.22000 0.22030 Eigenvalues --- 0.22377 0.22963 0.23136 0.23506 0.23674 Eigenvalues --- 0.23977 0.24000 0.24617 0.24991 0.24997 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25721 0.27336 0.28189 Eigenvalues --- 0.28529 0.28616 0.31231 0.32415 0.34535 Eigenvalues --- 0.34566 0.34630 0.34745 0.34950 0.35037 Eigenvalues --- 0.35253 0.35602 0.35623 0.35638 0.35720 Eigenvalues --- 0.35758 0.35793 0.35804 0.36083 0.36104 Eigenvalues --- 0.36231 0.37281 0.41022 0.41414 0.42107 Eigenvalues --- 0.42679 0.43069 0.43349 0.45048 0.45128 Eigenvalues --- 0.46382 0.46413 0.46915 0.46949 0.47349 Eigenvalues --- 0.47612 0.47910 0.48199 0.48567 0.50573 Eigenvalues --- 0.51523 0.52542 0.53947 0.54884 0.57610 Eigenvalues --- 0.60759 0.65860 1.30416 RFO step: Lambda=-1.08398267D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10368193 RMS(Int)= 0.00332240 Iteration 2 RMS(Cart)= 0.00619539 RMS(Int)= 0.00001282 Iteration 3 RMS(Cart)= 0.00002005 RMS(Int)= 0.00000861 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33858 -0.00120 0.00000 -0.00402 -0.00402 3.33456 R2 3.25930 -0.00126 0.00000 -0.00434 -0.00434 3.25496 R3 2.58359 -0.00137 0.00000 -0.00265 -0.00265 2.58094 R4 2.55235 0.00394 0.00000 0.00716 0.00716 2.55951 R5 2.67242 0.00299 0.00000 0.00688 0.00688 2.67930 R6 1.84084 -0.00000 0.00000 -0.00001 -0.00001 1.84083 R7 2.56966 0.00202 0.00000 0.00341 0.00342 2.57308 R8 2.75425 0.00071 0.00000 0.00189 0.00189 2.75613 R9 2.54916 -0.00290 0.00000 -0.00538 -0.00538 2.54377 R10 2.44569 0.00286 0.00000 0.00441 0.00441 2.45011 R11 2.61087 0.00173 0.00000 0.00375 0.00375 2.61461 R12 2.50364 -0.00126 0.00000 -0.00213 -0.00212 2.50151 R13 2.49827 0.00414 0.00000 0.00699 0.00698 2.50526 R14 2.56360 0.00159 0.00000 0.00328 0.00328 2.56687 R15 2.18461 0.00219 0.00000 0.00168 0.00168 2.18629 R16 2.97409 0.00073 0.00000 0.00282 0.00282 2.97691 R17 2.93613 0.00051 0.00000 0.00186 0.00186 2.93799 R18 2.91728 0.00020 0.00000 0.00069 0.00069 2.91797 R19 2.90811 0.00025 0.00000 0.00089 0.00089 2.90900 R20 2.85573 0.00084 0.00000 0.00268 0.00268 2.85841 R21 2.06436 -0.00071 0.00000 -0.00206 -0.00206 2.06230 R22 2.06092 -0.00030 0.00000 -0.00087 -0.00087 2.06004 R23 2.05614 -0.00059 0.00000 -0.00167 -0.00167 2.05448 R24 2.63559 0.00043 0.00000 0.00095 0.00095 2.63655 R25 2.64390 0.00049 0.00000 0.00111 0.00111 2.64501 R26 2.05756 0.00008 0.00000 0.00024 0.00024 2.05780 R27 2.06279 -0.00013 0.00000 -0.00037 -0.00037 2.06242 R28 2.06386 -0.00019 0.00000 -0.00056 -0.00056 2.06330 R29 2.61702 -0.00011 0.00000 -0.00024 -0.00024 2.61678 R30 2.63115 0.00005 0.00000 0.00013 0.00013 2.63128 R31 2.04390 -0.00022 0.00000 -0.00061 -0.00061 2.04328 R32 2.59389 -0.00024 0.00000 -0.00067 -0.00067 2.59322 R33 2.78567 0.00014 0.00000 0.00038 0.00038 2.78605 R34 2.61831 -0.00024 0.00000 -0.00054 -0.00054 2.61777 R35 2.04407 0.00012 0.00000 0.00033 0.00033 2.04440 R36 2.61666 -0.00020 0.00000 -0.00044 -0.00044 2.61622 R37 2.04522 0.00012 0.00000 0.00034 0.00034 2.04556 R38 2.03952 -0.00018 0.00000 -0.00048 -0.00048 2.03904 R39 2.03722 0.00019 0.00000 0.00052 0.00052 2.03774 R40 2.65322 0.00111 0.00000 0.00246 0.00246 2.65568 R41 2.65239 0.00160 0.00000 0.00354 0.00354 2.65592 R42 2.03919 0.00024 0.00000 0.00065 0.00065 2.03984 R43 2.61902 -0.00049 0.00000 -0.00101 -0.00101 2.61801 R44 2.04709 -0.00038 0.00000 -0.00107 -0.00107 2.04601 R45 2.62186 -0.00060 0.00000 -0.00127 -0.00127 2.62059 R46 2.04462 -0.00049 0.00000 -0.00137 -0.00137 2.04324 R47 2.65202 0.00113 0.00000 0.00252 0.00252 2.65453 R48 2.04652 -0.00010 0.00000 -0.00027 -0.00027 2.04625 R49 2.64939 0.00080 0.00000 0.00177 0.00177 2.65116 R50 2.04675 -0.00002 0.00000 -0.00005 -0.00005 2.04670 R51 2.70188 -0.00144 0.00000 -0.00351 -0.00351 2.69837 A1 1.55521 0.00115 0.00000 0.00340 0.00340 1.55861 A2 1.89343 -0.00037 0.00000 -0.00233 -0.00233 1.89111 A3 2.10266 -0.00026 0.00000 -0.00064 -0.00065 2.10201 A4 1.90360 0.00063 0.00000 0.00177 0.00176 1.90536 A5 2.27691 -0.00037 0.00000 -0.00109 -0.00109 2.27581 A6 1.96900 -0.00091 0.00000 -0.00199 -0.00199 1.96701 A7 1.79505 0.00182 0.00000 0.00627 0.00628 1.80133 A8 1.79622 0.00145 0.00000 0.00810 0.00809 1.80431 A9 1.87065 0.00089 0.00000 0.00761 0.00761 1.87826 A10 1.90324 -0.00037 0.00000 -0.00251 -0.00252 1.90072 A11 1.92677 -0.00054 0.00000 -0.00565 -0.00565 1.92111 A12 1.92234 -0.00027 0.00000 0.00018 0.00018 1.92252 A13 1.90373 -0.00036 0.00000 -0.00175 -0.00174 1.90199 A14 1.93604 0.00064 0.00000 0.00228 0.00227 1.93831 A15 1.94475 0.00036 0.00000 0.00509 0.00504 1.94979 A16 1.97876 0.00028 0.00000 0.00642 0.00638 1.98513 A17 1.85505 -0.00020 0.00000 -0.00442 -0.00441 1.85064 A18 1.91929 -0.00006 0.00000 0.00365 0.00359 1.92287 A19 1.89576 -0.00042 0.00000 -0.00919 -0.00918 1.88658 A20 1.86573 -0.00003 0.00000 -0.00302 -0.00300 1.86273 A21 1.96147 -0.00035 0.00000 -0.00121 -0.00121 1.96025 A22 1.88892 -0.00058 0.00000 -0.00769 -0.00768 1.88124 A23 1.87384 0.00036 0.00000 0.00396 0.00396 1.87779 A24 1.89014 0.00066 0.00000 0.00378 0.00377 1.89391 A25 1.94382 0.00017 0.00000 0.00358 0.00357 1.94739 A26 1.90439 -0.00030 0.00000 -0.00292 -0.00292 1.90147 A27 2.15451 -0.00026 0.00000 -0.00116 -0.00116 2.15334 A28 2.10633 0.00032 0.00000 0.00114 0.00114 2.10747 A29 2.02225 -0.00006 0.00000 -0.00003 -0.00002 2.02223 A30 1.92487 0.00106 0.00000 0.00757 0.00757 1.93244 A31 1.93360 -0.00007 0.00000 -0.00076 -0.00077 1.93283 A32 1.91642 -0.00034 0.00000 -0.00272 -0.00272 1.91369 A33 1.90156 -0.00040 0.00000 -0.00131 -0.00132 1.90025 A34 1.89690 -0.00028 0.00000 -0.00105 -0.00104 1.89585 A35 1.88973 -0.00000 0.00000 -0.00190 -0.00191 1.88782 A36 1.97713 -0.00051 0.00000 -0.00131 -0.00132 1.97581 A37 2.10382 -0.00030 0.00000 -0.00169 -0.00171 2.10211 A38 2.20181 0.00081 0.00000 0.00273 0.00271 2.20452 A39 2.08437 0.00017 0.00000 0.00064 0.00062 2.08500 A40 2.03276 -0.00014 0.00000 -0.00058 -0.00060 2.03216 A41 2.16605 -0.00004 0.00000 -0.00004 -0.00005 2.16601 A42 2.13520 0.00011 0.00000 0.00072 0.00071 2.13592 A43 2.05721 0.00077 0.00000 0.00479 0.00479 2.06199 A44 2.09073 -0.00088 0.00000 -0.00546 -0.00547 2.08527 A45 1.99547 0.00016 0.00000 0.00067 0.00067 1.99613 A46 2.07692 0.00179 0.00000 0.00713 0.00713 2.08405 A47 2.21079 -0.00195 0.00000 -0.00779 -0.00779 2.20300 A48 2.04518 -0.00033 0.00000 -0.00155 -0.00155 2.04363 A49 2.11382 -0.00009 0.00000 -0.00079 -0.00080 2.11303 A50 2.12418 0.00042 0.00000 0.00235 0.00235 2.12653 A51 2.06758 -0.00056 0.00000 -0.00252 -0.00252 2.06506 A52 2.12107 -0.00017 0.00000 -0.00157 -0.00157 2.11950 A53 2.09453 0.00074 0.00000 0.00409 0.00409 2.09862 A54 1.92894 -0.00154 0.00000 -0.00629 -0.00630 1.92265 A55 2.14657 0.00046 0.00000 0.00122 0.00122 2.14779 A56 2.20766 0.00108 0.00000 0.00507 0.00507 2.21273 A57 1.92792 0.00011 0.00000 -0.00075 -0.00076 1.92716 A58 2.10363 -0.00022 0.00000 -0.00069 -0.00069 2.10294 A59 2.25162 0.00012 0.00000 0.00144 0.00144 2.25307 A60 2.06792 -0.00029 0.00000 -0.00109 -0.00109 2.06683 A61 2.08516 -0.00059 0.00000 -0.00232 -0.00232 2.08284 A62 2.13010 0.00088 0.00000 0.00341 0.00341 2.13351 A63 2.12608 -0.00166 0.00000 -0.00665 -0.00665 2.11943 A64 2.08879 0.00159 0.00000 0.00630 0.00630 2.09509 A65 2.06831 0.00007 0.00000 0.00035 0.00035 2.06866 A66 2.00094 -0.00236 0.00000 -0.00985 -0.00985 1.99109 A67 2.12537 0.00103 0.00000 0.00399 0.00399 2.12935 A68 2.15687 0.00133 0.00000 0.00586 0.00586 2.16273 A69 2.11223 -0.00009 0.00000 -0.00026 -0.00026 2.11196 A70 2.09953 0.00023 0.00000 0.00131 0.00131 2.10084 A71 2.07139 -0.00015 0.00000 -0.00103 -0.00103 2.07036 A72 2.10947 0.00038 0.00000 0.00182 0.00182 2.11129 A73 2.07340 0.00077 0.00000 0.00503 0.00503 2.07843 A74 2.10031 -0.00115 0.00000 -0.00685 -0.00685 2.09346 A75 2.09489 -0.00059 0.00000 -0.00252 -0.00252 2.09237 A76 2.10004 -0.00037 0.00000 -0.00289 -0.00289 2.09715 A77 2.08825 0.00096 0.00000 0.00541 0.00541 2.09366 A78 2.09716 -0.00104 0.00000 -0.00456 -0.00456 2.09260 A79 2.09830 0.00006 0.00000 -0.00055 -0.00055 2.09775 A80 2.08772 0.00097 0.00000 0.00511 0.00511 2.09283 A81 2.08429 0.00127 0.00000 0.00518 0.00518 2.08947 A82 2.09760 -0.00040 0.00000 -0.00164 -0.00164 2.09596 A83 2.10129 -0.00087 0.00000 -0.00354 -0.00354 2.09776 A84 3.14024 0.00005 0.00000 0.00260 0.00260 3.14283 A85 3.14117 -0.00001 0.00000 -0.00075 -0.00075 3.14042 D1 0.00873 -0.00004 0.00000 -0.00127 -0.00127 0.00747 D2 3.12069 -0.00014 0.00000 -0.01052 -0.01050 3.11019 D3 -0.00681 0.00007 0.00000 0.00351 0.00352 -0.00329 D4 3.13155 0.00003 0.00000 0.00169 0.00168 3.13323 D5 -2.73815 -0.00060 0.00000 -0.03486 -0.03486 -2.77301 D6 -0.65750 -0.00062 0.00000 -0.03169 -0.03170 -0.68920 D7 1.47368 -0.00040 0.00000 -0.03413 -0.03411 1.43957 D8 3.13525 -0.00001 0.00000 0.00070 0.00067 3.13593 D9 -0.00072 -0.00012 0.00000 -0.00610 -0.00613 -0.00685 D10 -1.02239 -0.00006 0.00000 -0.00043 -0.00044 -1.02282 D11 1.06404 0.00017 0.00000 -0.00155 -0.00154 1.06250 D12 3.11753 -0.00029 0.00000 -0.00690 -0.00690 3.11063 D13 2.11223 0.00009 0.00000 0.00802 0.00801 2.12024 D14 -2.08453 0.00032 0.00000 0.00690 0.00691 -2.07763 D15 -0.03105 -0.00015 0.00000 0.00155 0.00155 -0.02950 D16 -0.00305 0.00014 0.00000 0.00658 0.00656 0.00350 D17 -3.13993 0.00016 0.00000 0.00711 0.00710 -3.13283 D18 -3.13828 0.00001 0.00000 -0.00113 -0.00115 -3.13943 D19 0.00802 0.00003 0.00000 -0.00059 -0.00060 0.00742 D20 -0.00810 0.00000 0.00000 -0.00136 -0.00136 -0.00947 D21 -3.11808 0.00013 0.00000 0.00860 0.00861 -3.10947 D22 0.00273 0.00006 0.00000 0.00426 0.00426 0.00699 D23 -3.13428 0.00001 0.00000 0.00030 0.00027 -3.13400 D24 0.00430 0.00007 0.00000 0.00386 0.00384 0.00814 D25 3.14113 0.00009 0.00000 0.00383 0.00383 -3.13822 D26 0.00529 -0.00008 0.00000 -0.00390 -0.00390 0.00139 D27 -3.14122 -0.00011 0.00000 -0.00447 -0.00449 3.13748 D28 -0.00609 0.00001 0.00000 -0.00009 -0.00008 -0.00617 D29 3.14036 -0.00001 0.00000 -0.00006 -0.00006 3.14030 D30 -0.87591 -0.00040 0.00000 -0.06458 -0.06458 -0.94049 D31 1.30047 0.00003 0.00000 -0.05065 -0.05063 1.24983 D32 -2.93822 0.00003 0.00000 -0.05361 -0.05361 -2.99183 D33 -2.94422 -0.00033 0.00000 -0.06612 -0.06613 -3.01036 D34 -0.76785 0.00010 0.00000 -0.05219 -0.05218 -0.82003 D35 1.27665 0.00010 0.00000 -0.05515 -0.05516 1.22149 D36 1.21029 -0.00072 0.00000 -0.06793 -0.06794 1.14235 D37 -2.89652 -0.00029 0.00000 -0.05400 -0.05399 -2.95051 D38 -0.85202 -0.00030 0.00000 -0.05696 -0.05697 -0.90899 D39 1.15626 -0.00091 0.00000 -0.07880 -0.07880 1.07746 D40 -0.92946 -0.00042 0.00000 -0.07100 -0.07099 -1.00045 D41 -3.02357 -0.00058 0.00000 -0.07200 -0.07200 -3.09557 D42 -3.07873 -0.00020 0.00000 -0.07096 -0.07096 3.13349 D43 1.11874 0.00029 0.00000 -0.06316 -0.06316 1.05559 D44 -0.97537 0.00013 0.00000 -0.06416 -0.06417 -1.03953 D45 -0.96931 -0.00041 0.00000 -0.07153 -0.07154 -1.04085 D46 -3.05503 0.00008 0.00000 -0.06373 -0.06373 -3.11876 D47 1.13405 -0.00008 0.00000 -0.06474 -0.06474 1.06931 D48 -3.07895 -0.00010 0.00000 -0.11607 -0.11606 3.08818 D49 0.07866 -0.00005 0.00000 -0.11268 -0.11268 -0.03402 D50 1.15317 -0.00067 0.00000 -0.12097 -0.12098 1.03220 D51 -1.97241 -0.00062 0.00000 -0.11759 -0.11759 -2.09000 D52 -0.96720 -0.00050 0.00000 -0.12150 -0.12150 -1.08870 D53 2.19041 -0.00045 0.00000 -0.11812 -0.11812 2.07229 D54 1.12500 0.00033 0.00000 0.01385 0.01386 1.13886 D55 -0.98177 0.00017 0.00000 0.01099 0.01099 -0.97077 D56 -3.06828 0.00043 0.00000 0.01557 0.01558 -3.05270 D57 -1.08433 -0.00026 0.00000 -0.00110 -0.00110 -1.08543 D58 3.09208 -0.00042 0.00000 -0.00396 -0.00396 3.08812 D59 1.00557 -0.00016 0.00000 0.00063 0.00062 1.00620 D60 -3.12050 0.00005 0.00000 0.00578 0.00578 -3.11472 D61 1.05591 -0.00011 0.00000 0.00292 0.00292 1.05883 D62 -1.03060 0.00015 0.00000 0.00751 0.00750 -1.02309 D63 1.92568 -0.00017 0.00000 -0.00026 -0.00026 1.92541 D64 -1.24964 -0.00032 0.00000 -0.01087 -0.01088 -1.26052 D65 -2.16744 0.00047 0.00000 0.01421 0.01423 -2.15322 D66 0.94043 0.00033 0.00000 0.00360 0.00361 0.94404 D67 -0.11256 -0.00007 0.00000 0.00350 0.00350 -0.10906 D68 2.99531 -0.00021 0.00000 -0.00712 -0.00712 2.98820 D69 0.01345 -0.00025 0.00000 -0.00997 -0.00998 0.00347 D70 -3.13028 -0.00001 0.00000 0.00010 0.00009 -3.13019 D71 3.13974 -0.00029 0.00000 -0.01320 -0.01320 3.12654 D72 -0.00400 -0.00006 0.00000 -0.00313 -0.00313 -0.00713 D73 3.13012 0.00003 0.00000 0.00094 0.00094 3.13107 D74 -0.00183 -0.00009 0.00000 -0.00454 -0.00456 -0.00638 D75 0.00338 0.00008 0.00000 0.00409 0.00410 0.00748 D76 -3.12857 -0.00004 0.00000 -0.00139 -0.00140 -3.12997 D77 -3.14152 0.00023 0.00000 0.01009 0.01009 -3.13143 D78 0.00101 0.00019 0.00000 0.00821 0.00821 0.00923 D79 0.00216 0.00000 0.00000 0.00029 0.00030 0.00246 D80 -3.13849 -0.00004 0.00000 -0.00159 -0.00158 -3.14008 D81 -0.00106 -0.00005 0.00000 -0.00225 -0.00225 -0.00331 D82 -3.14135 -0.00003 0.00000 -0.00156 -0.00156 3.14028 D83 3.13071 0.00008 0.00000 0.00339 0.00338 3.13409 D84 -0.00958 0.00010 0.00000 0.00408 0.00407 -0.00551 D85 0.00398 -0.00010 0.00000 -0.00512 -0.00513 -0.00115 D86 -3.13403 -0.00006 0.00000 -0.00309 -0.00309 -3.13712 D87 3.14056 -0.00002 0.00000 -0.00076 -0.00077 3.13979 D88 0.00256 0.00002 0.00000 0.00127 0.00127 0.00382 D89 -3.02069 -0.00001 0.00000 -0.00102 -0.00101 -3.02171 D90 0.12211 0.00001 0.00000 -0.00034 -0.00034 0.12177 D91 0.12611 -0.00008 0.00000 -0.00554 -0.00555 0.12057 D92 -3.01427 -0.00006 0.00000 -0.00487 -0.00487 -3.01914 D93 3.14139 0.00002 0.00000 0.00074 0.00074 -3.14106 D94 0.00047 0.00004 0.00000 0.00180 0.00181 0.00228 D95 -0.00115 0.00006 0.00000 0.00263 0.00263 0.00148 D96 3.14112 0.00008 0.00000 0.00370 0.00370 -3.13837 D97 3.14129 0.00000 0.00000 0.00021 0.00021 3.14150 D98 -0.00098 -0.00002 0.00000 -0.00086 -0.00087 -0.00185 D99 -0.00158 -0.00001 0.00000 -0.00047 -0.00048 -0.00206 D100 3.13933 -0.00003 0.00000 -0.00154 -0.00155 3.13778 D101 -3.13491 -0.00001 0.00000 -0.00019 -0.00019 -3.13510 D102 0.01606 -0.00005 0.00000 -0.00227 -0.00227 0.01379 D103 0.00549 -0.00002 0.00000 -0.00086 -0.00086 0.00463 D104 -3.12673 -0.00006 0.00000 -0.00293 -0.00293 -3.12966 D105 3.13560 0.00001 0.00000 0.00068 0.00067 3.13627 D106 -0.00550 0.00003 0.00000 0.00134 0.00134 -0.00416 D107 -0.00483 0.00003 0.00000 0.00134 0.00134 -0.00349 D108 3.13726 0.00004 0.00000 0.00201 0.00201 3.13927 D109 -0.00258 -0.00000 0.00000 -0.00002 -0.00002 -0.00261 D110 -3.13950 -0.00002 0.00000 -0.00093 -0.00093 -3.14043 D111 3.12978 0.00005 0.00000 0.00203 0.00203 3.13181 D112 -0.00714 0.00002 0.00000 0.00113 0.00113 -0.00601 D113 0.00127 -0.00002 0.00000 -0.00093 -0.00093 0.00034 D114 -3.13979 0.00000 0.00000 0.00020 0.00020 -3.13959 D115 -3.14082 -0.00004 0.00000 -0.00161 -0.00161 3.14076 D116 0.00130 -0.00001 0.00000 -0.00047 -0.00047 0.00083 D117 -0.00108 0.00001 0.00000 0.00044 0.00044 -0.00064 D118 -3.14122 -0.00002 0.00000 -0.00077 -0.00077 3.14120 D119 3.13587 0.00003 0.00000 0.00132 0.00132 3.13719 D120 -0.00427 0.00000 0.00000 0.00011 0.00011 -0.00416 D121 0.00173 0.00000 0.00000 0.00003 0.00003 0.00176 D122 -3.14132 0.00003 0.00000 0.00125 0.00125 -3.14007 D123 -3.14039 -0.00002 0.00000 -0.00110 -0.00110 -3.14149 D124 -0.00025 0.00000 0.00000 0.00011 0.00011 -0.00014 Item Value Threshold Converged? Maximum Force 0.004145 0.000450 NO RMS Force 0.000758 0.000300 NO Maximum Displacement 0.636324 0.001800 NO RMS Displacement 0.104762 0.001200 NO Predicted change in Energy=-6.312585D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757614 -1.682982 2.585642 2 9 0 -3.553281 -1.374326 1.699870 3 9 0 -7.046459 -1.282406 -1.430551 4 8 0 -0.939738 0.311298 -1.271339 5 7 0 -2.118535 2.109089 0.697843 6 7 0 1.548862 -1.005297 0.237798 7 7 0 -1.711500 2.820221 -0.389632 8 7 0 -3.375925 3.902907 0.669702 9 7 0 8.690023 0.920698 -1.651263 10 6 0 -1.606960 -0.197759 -0.128581 11 6 0 -0.900070 -1.546531 0.274826 12 6 0 -1.487507 0.835935 1.026564 13 6 0 -3.086315 -0.486846 -0.463615 14 6 0 -0.833265 -2.530292 -0.907301 15 6 0 0.475674 -1.357399 0.874435 16 6 0 -3.982174 -1.053593 0.443478 17 6 0 -3.600399 -0.205426 -1.734688 18 6 0 2.663387 -0.956328 1.056192 19 6 0 -5.307804 -1.331125 0.155051 20 6 0 -4.925087 -0.463688 -2.077205 21 6 0 -3.111011 2.776099 1.315978 22 6 0 2.420888 -1.294125 2.363947 23 6 0 -5.754044 -1.022685 -1.119584 24 6 0 3.964182 -0.562296 0.484989 25 6 0 -2.499019 3.883996 -0.367478 26 6 0 5.147886 -0.634670 1.239011 27 6 0 4.039686 -0.099911 -0.840078 28 6 0 6.364430 -0.254882 0.695782 29 6 0 5.252074 0.281665 -1.394706 30 6 0 6.425387 0.207867 -0.629127 31 6 0 7.676865 0.600907 -1.193284 32 1 0 -1.522876 -1.992519 1.052124 33 1 0 -0.430407 1.026437 1.212647 34 1 0 -1.946262 0.468313 1.941095 35 1 0 -0.197575 -2.137935 -1.699605 36 1 0 -1.829426 -2.715386 -1.312925 37 1 0 -0.421014 -3.483092 -0.569128 38 1 0 -1.121287 1.266407 -1.332414 39 1 0 -2.934725 0.224446 -2.470358 40 1 0 -5.960524 -1.770575 0.897504 41 1 0 -5.307047 -0.238800 -3.064758 42 1 0 -3.594071 2.415768 2.211009 43 1 0 3.107104 -1.332072 3.194884 44 1 0 -2.432519 4.660640 -1.114196 45 1 0 5.125822 -0.996915 2.259079 46 1 0 3.134808 -0.042629 -1.429136 47 1 0 7.268242 -0.317285 1.288864 48 1 0 5.295492 0.637896 -2.416589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.411765 0.000000 3 F 8.786001 4.691511 0.000000 4 O 4.662023 4.301165 6.313262 0.000000 5 N 5.120138 3.898299 6.349546 2.915354 0.000000 6 N 2.568599 5.320310 8.760121 3.194378 4.833305 7 N 5.935285 5.035117 6.810055 2.769064 1.361613 8 N 7.208267 5.379767 6.691139 4.754187 2.190800 9 N 9.362352 12.899446 15.891483 9.656501 11.124545 10 C 3.894111 2.918168 5.697344 1.417822 2.503245 11 C 2.847175 3.016610 6.384056 2.417381 3.876488 12 C 3.717019 3.099357 6.436359 2.419846 1.458483 13 C 5.050198 2.384606 4.153386 2.428424 3.004074 14 C 3.930583 3.941077 6.358835 2.866792 5.074669 15 C 1.764574 4.112676 7.867723 3.064684 4.333317 16 C 5.239331 1.365775 3.599191 3.749659 3.679729 17 C 6.311949 3.628324 3.623219 2.749693 3.670164 18 C 2.549356 6.263865 10.028526 4.472895 5.691395 19 C 6.543766 2.338095 2.353598 4.879769 4.722408 20 C 7.451302 4.120366 2.364039 4.139206 4.711349 21 C 6.038353 4.191540 6.285112 4.181373 1.346107 22 C 1.722451 6.011499 10.199461 5.204469 5.913046 23 C 7.521062 3.593929 1.354434 4.998007 5.131079 24 C 3.993840 7.658171 11.199199 5.281694 6.646883 25 C 7.093505 5.747638 6.964269 4.001561 2.104750 26 C 4.710293 8.744700 12.499926 6.652509 7.786009 27 C 5.001367 8.107319 11.164657 5.014952 6.720756 28 C 6.086660 10.031068 13.617232 7.585578 8.806193 29 C 6.316897 9.479081 12.397641 6.193112 7.876809 30 C 6.784814 10.368287 13.577696 7.393795 8.852915 31 C 8.208074 11.763846 14.845182 8.621822 10.089640 32 H 2.765524 2.219072 6.097368 3.323568 4.159749 33 H 3.261512 3.969054 7.489285 2.634583 2.070491 34 H 3.514890 2.456831 6.359640 3.370085 2.065792 35 H 4.413923 4.837384 6.907353 2.594795 5.241665 36 H 4.791394 3.721162 5.411534 3.155010 5.234723 37 H 3.818656 4.405262 7.034314 3.893530 5.979906 38 H 5.251697 4.699235 6.450871 0.974127 2.413826 39 H 6.544829 4.508823 4.500905 2.329198 3.775652 40 H 6.927543 2.568194 2.614843 5.852039 5.463747 41 H 8.413845 5.202576 2.604860 4.753141 5.462267 42 H 5.989763 3.824623 6.233493 4.858089 2.135634 43 H 2.452432 6.826242 11.157597 6.246979 6.736773 44 H 8.006703 6.752473 7.530492 4.601072 3.145232 45 H 4.433799 8.705285 12.722394 7.139068 8.035261 46 H 4.945731 7.502974 10.256473 4.092931 6.062304 47 H 6.777539 10.880791 14.602648 8.620945 9.713299 48 H 7.141508 9.964691 12.529309 6.347942 8.175078 6 7 8 9 10 6 N 0.000000 7 N 5.065394 0.000000 8 N 6.966386 2.250491 0.000000 9 N 7.633753 10.648548 12.643874 0.000000 10 C 3.278043 3.031053 4.536734 10.468876 0.000000 11 C 2.508301 4.490930 5.998513 10.087959 1.575315 12 C 3.637558 2.448097 3.619363 10.524261 1.554720 13 C 4.716528 3.582218 4.542930 11.919472 1.544121 14 C 3.051458 5.446767 7.094935 10.156566 2.577929 15 C 1.296540 4.882018 6.522848 8.890692 2.586150 16 C 5.535070 4.566888 4.998560 12.995013 2.588696 17 C 5.571838 3.812040 4.765488 12.342187 2.559968 18 C 1.383594 5.957547 7.761110 6.868325 4.496107 19 C 6.864903 5.519399 5.602866 14.292398 3.880878 20 C 6.896709 4.894804 5.386330 13.691938 3.857178 21 C 6.097200 2.206737 1.325725 12.308999 3.632183 22 C 2.316109 6.448772 7.967599 7.767201 4.861921 23 C 7.428002 5.625204 5.754862 14.583912 4.342913 24 C 2.468020 6.664814 8.593563 5.394109 5.616670 25 C 6.376275 1.323743 1.358331 11.645768 4.184921 26 C 3.754033 7.851109 9.673110 4.829036 6.905732 27 C 2.861074 6.465772 8.561149 4.829627 5.692136 28 C 4.895157 8.709478 10.590675 3.506992 8.014106 29 C 4.246777 7.479693 9.582147 3.506234 6.991371 30 C 5.099394 8.549309 10.554904 2.584853 8.058144 31 C 6.494637 9.680527 11.684952 1.156935 9.378746 32 H 3.327658 5.027594 6.191613 10.958944 2.149953 33 H 2.999296 2.725098 4.152703 9.560095 2.163753 34 H 4.157960 3.319469 3.931515 11.235668 2.200531 35 H 2.843668 5.347084 7.225461 9.399308 2.866838 36 H 4.091696 5.613316 7.079849 11.135277 2.791166 37 H 3.266652 6.436562 8.051035 10.177200 3.520506 38 H 3.841341 1.910896 4.005370 9.822576 1.956751 39 H 5.380422 3.544538 4.856512 11.674351 2.724911 40 H 7.577053 6.386418 6.238625 15.112170 4.741320 41 H 7.648391 5.426036 5.901623 14.115962 4.723713 42 H 6.484366 3.235891 2.152858 12.963462 4.031479 43 H 3.358461 7.301318 8.706964 7.728461 5.878307 44 H 7.055645 2.105233 2.155566 11.746768 5.025637 45 H 4.108563 8.266509 9.940527 5.627748 7.188180 46 H 2.494118 5.723912 7.896962 5.642496 4.919336 47 H 5.855715 9.659040 11.466982 3.492622 8.988473 48 H 4.876791 7.613740 9.766216 3.491209 7.319641 11 12 13 14 15 11 C 0.000000 12 C 2.566386 0.000000 13 C 2.539271 2.554715 0.000000 14 C 1.539374 3.936922 3.073884 0.000000 15 C 1.512605 2.947531 3.903333 2.502716 0.000000 16 C 3.125828 3.183342 1.395200 3.731069 4.488923 17 C 3.623325 3.629498 1.399680 3.707641 4.974830 18 C 3.695551 4.521395 5.965677 4.308045 2.231588 19 C 4.414620 4.477762 2.455722 4.752693 5.828107 20 C 4.785955 4.810338 2.446485 4.731018 6.219254 21 C 4.965621 2.546323 3.716769 6.187802 5.490453 22 C 3.931526 4.647720 6.243083 4.776891 2.450817 23 C 5.077387 5.124817 2.798963 5.150923 6.549620 24 C 4.967276 5.654138 7.114426 5.369077 3.599104 25 C 5.697352 3.501026 4.411170 6.649003 6.153321 26 C 6.191842 6.799725 8.409688 6.631305 4.741816 27 C 5.266584 5.908471 7.146421 5.445818 4.150062 28 C 7.390434 7.934243 9.524420 7.717135 5.993739 29 C 6.631630 7.182738 8.425335 6.721311 5.536202 30 C 7.586657 8.108618 9.538475 7.762920 6.333234 31 C 8.962737 9.432322 10.842586 9.072404 7.743874 32 H 1.091323 2.828790 2.647425 2.145719 2.104555 33 H 2.778535 1.090128 3.486219 4.160144 2.572556 34 H 2.816126 1.087183 2.827487 4.282961 3.215083 35 H 2.177529 4.235543 3.549448 1.088940 2.772758 36 H 2.179651 4.266380 2.695828 1.091387 3.455743 37 H 2.166107 4.726271 4.011539 1.091852 2.721488 38 H 3.247273 2.425737 2.773092 3.831267 3.782172 39 H 3.848665 3.833644 2.134463 3.801034 5.031968 40 H 5.103540 5.178651 3.429531 5.488467 6.449487 41 H 5.681939 5.699373 3.429158 5.469943 7.085787 42 H 5.167811 2.887281 3.979523 6.466021 5.708419 43 H 4.962880 5.523796 7.242753 5.812932 3.508497 44 H 6.542688 4.483779 5.229467 7.369527 6.973452 45 H 6.367944 6.972414 8.666743 6.920111 4.865292 46 H 4.630923 5.307366 6.311254 4.712365 3.755803 47 H 8.322297 8.835263 10.503179 8.680723 6.884226 48 H 7.099326 7.609442 8.679507 7.062367 6.167876 16 17 18 19 20 16 C 0.000000 17 C 2.368448 0.000000 18 C 6.674456 6.898397 0.000000 19 C 1.384742 2.784519 8.030718 0.000000 20 C 2.755162 1.392414 8.224707 2.425260 0.000000 21 C 4.023272 4.293664 6.880566 4.800306 5.029988 22 C 6.689190 7.364779 1.372274 8.038238 8.624199 23 C 2.362972 2.384209 8.694340 1.385264 1.384444 24 C 7.961638 7.891591 1.474314 9.309656 9.251685 25 C 5.218925 4.450356 7.218450 5.946410 5.264155 26 C 9.174223 9.249844 2.511896 10.534775 10.606192 27 C 8.179687 7.693007 2.494692 9.480599 9.057040 28 C 10.380453 10.257067 3.784130 11.734212 11.626962 29 C 9.509636 8.872380 3.773702 10.794159 10.227217 30 C 10.538458 10.095022 4.283491 11.859647 11.462163 31 C 11.889052 11.319010 5.711400 13.196682 12.677692 32 H 2.701884 3.908468 4.312599 3.945613 4.868785 33 H 4.187265 4.500346 3.677962 5.519566 5.765912 34 H 2.950253 4.086743 4.905254 4.210452 5.088100 35 H 4.482387 3.913442 4.144360 5.495919 5.029418 36 H 3.237411 3.100666 5.375162 4.021225 3.903509 37 H 4.428284 4.712761 4.305779 5.388517 5.628301 38 H 4.089115 2.911033 4.996974 5.146518 4.244624 39 H 3.349772 1.081259 6.720837 3.865757 2.142343 40 H 2.152689 3.866305 8.663719 1.081849 3.410129 41 H 3.837564 2.163989 9.001384 3.400050 1.082464 42 H 3.912960 4.737006 7.201418 4.604678 5.334009 43 H 7.609577 8.400037 2.216320 8.947138 9.647026 44 H 6.122111 5.042574 7.888548 6.766055 5.779188 45 H 9.287369 9.629308 2.740834 10.648906 10.959401 46 H 7.428335 6.744099 2.689599 8.686056 8.096862 47 H 11.306135 11.281920 4.654804 12.667689 12.650262 48 H 9.854756 8.961756 4.640015 11.086942 10.285373 21 22 23 24 25 21 C 0.000000 22 C 6.947436 0.000000 23 C 5.229564 8.890341 0.000000 24 C 7.867261 2.539255 9.860554 0.000000 25 C 2.106180 7.647163 5.936022 7.891082 0.000000 26 C 8.935807 3.022728 11.160896 1.405326 9.026311 27 C 8.003280 3.783178 9.841076 1.405455 7.671345 28 C 9.967722 4.406169 12.277722 2.429017 9.839794 29 C 9.138447 4.962480 11.086553 2.429854 8.608800 30 C 10.065891 5.220200 12.251259 2.809259 9.655434 31 C 11.287433 6.623469 13.528888 4.237176 10.724237 32 H 5.033042 4.214488 4.853831 5.698683 6.123851 33 H 3.202754 3.852321 6.162735 4.729268 3.865436 34 H 2.659566 4.728317 5.107840 6.173795 4.159560 35 H 6.459844 4.907222 5.696889 4.957350 6.582922 36 H 6.221736 5.796942 4.278463 6.436939 6.700303 37 H 7.068747 4.633672 5.898967 5.373282 7.657203 38 H 3.640350 5.724195 5.171815 5.701676 3.111433 39 H 4.569284 7.372866 3.365781 7.546388 4.243142 40 H 5.382108 8.522060 2.161161 10.006493 6.749546 41 H 5.753524 9.502922 2.144291 9.932827 5.670784 42 H 1.079012 7.068693 5.251789 8.305131 3.162820 43 H 7.685852 1.078327 9.860543 2.944600 8.445497 44 H 3.149221 8.432809 6.582761 8.411554 1.079438 45 H 9.108815 2.723234 11.392432 2.164647 9.426574 46 H 7.381811 4.057512 8.948073 2.149835 6.948777 47 H 10.830451 5.060323 13.261905 3.409260 10.760744 48 H 9.443161 5.903354 11.248644 3.410572 8.688523 26 27 28 29 30 26 C 0.000000 27 C 2.415923 0.000000 28 C 1.385394 2.790575 0.000000 29 C 2.790518 1.386758 2.428035 0.000000 30 C 2.414916 2.414704 1.404719 1.402933 0.000000 31 C 3.720006 3.720883 2.454268 2.453997 1.427918 32 H 6.810121 6.172884 8.084303 7.553730 8.416840 33 H 5.820423 5.046194 6.933883 6.296314 7.145916 34 H 7.213627 6.624906 8.434536 7.935896 8.761186 35 H 6.282454 4.779824 7.234893 5.970436 7.107204 36 H 7.715221 6.442885 8.787960 7.690035 8.783788 37 H 6.511185 5.605103 7.619947 6.858492 7.778174 38 H 7.037674 5.361424 7.903408 6.449289 7.652935 39 H 8.934545 7.169759 9.835064 8.257360 9.539503 40 H 11.171556 10.286618 12.419440 11.627049 12.635491 41 H 11.313035 9.608846 12.262353 10.703037 11.990906 42 H 9.309767 8.597210 10.421133 9.788251 10.645692 43 H 2.911460 4.320746 4.244528 5.316896 5.292020 44 H 9.541511 8.039119 10.238393 8.849129 9.925975 45 H 1.082704 3.404274 2.128065 3.873094 3.388526 46 H 3.394408 1.081238 3.871794 2.142235 3.395685 47 H 2.144558 3.873398 1.082828 3.409578 2.159833 48 H 3.873580 2.146345 3.409770 1.083065 2.157917 31 32 33 34 35 31 C 0.000000 32 H 9.818501 0.000000 33 H 8.467435 3.214553 0.000000 34 H 10.121585 2.650513 1.771991 0.000000 35 H 8.352511 3.057709 4.306817 4.806780 0.000000 36 H 10.068847 2.491980 4.726204 4.553925 1.773670 37 H 9.090890 2.462593 4.848779 4.923535 1.771257 38 H 8.824383 4.058065 2.648062 3.468919 3.546494 39 H 10.694789 4.395012 4.525409 4.527411 3.696876 40 H 13.999061 4.445884 6.205222 4.713385 6.331785 41 H 13.144942 5.860392 6.608981 6.070704 5.619347 42 H 11.912890 5.006581 3.596629 2.565290 6.896760 43 H 6.623832 5.144349 4.691036 5.509073 5.960399 44 H 10.894372 7.055843 4.757109 5.210264 7.180411 45 H 4.580357 6.830312 6.005053 7.229272 6.731395 46 H 4.593479 5.626077 4.564283 6.118561 3.945661 47 H 2.677892 8.952442 7.815408 9.270903 8.245250 48 H 2.677458 8.089574 6.790305 8.453471 6.196216 36 37 38 39 40 36 H 0.000000 37 H 1.768115 0.000000 38 H 4.044319 4.861145 0.000000 39 H 3.347230 4.866134 2.381000 0.000000 40 H 4.779606 5.980793 6.133026 4.947531 0.000000 41 H 4.614786 6.373925 4.773599 2.489140 4.298010 42 H 6.469995 7.252172 4.471190 5.210742 4.985064 43 H 6.826656 5.589481 6.717724 8.427421 9.364407 44 H 7.403309 8.406166 3.645239 4.665963 7.606200 45 H 8.005488 6.704269 7.553001 9.425059 11.196406 46 H 5.639215 5.021979 4.453906 6.163984 9.545895 47 H 9.761544 8.520512 8.931035 10.886954 13.314107 48 H 7.951543 7.285198 6.538006 8.240772 11.978391 41 42 43 44 45 41 H 0.000000 42 H 6.149369 0.000000 43 H 10.544018 7.740806 0.000000 44 H 6.006007 4.176798 9.228662 0.000000 45 H 11.737238 9.364041 2.250174 10.025739 0.000000 46 H 8.601085 8.035682 4.800521 7.294865 4.298574 47 H 13.307820 11.238762 4.688046 11.165089 2.448097 48 H 10.658450 10.178401 6.337070 8.809135 4.956135 46 47 48 46 H 0.000000 47 H 4.954618 0.000000 48 H 2.471181 4.305170 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2650499 0.0620492 0.0586471 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 3070.8122742772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-24775.chk" B after Tr= 0.014941 -0.016205 -0.014818 Rot= 0.999999 0.000889 0.000292 -0.001061 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= 42955968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2557. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2276 2104. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2557. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3514 1346. Error on total polarization charges = 0.02260 SCF Done: E(RB3LYP) = -1795.82509271 A.U. after 15 cycles NFock= 15 Conv=0.91D-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 0.000241550 -0.000023247 -0.000561103 2 9 -0.001113191 0.001704778 0.000107161 3 9 -0.001546614 -0.000334390 -0.000378047 4 8 0.000845978 -0.003075693 -0.000141918 5 7 -0.000972163 0.000812894 0.000465505 6 7 0.000984101 0.000529881 -0.000645009 7 7 -0.000283337 0.000307031 -0.000770882 8 7 -0.001066748 0.002066278 0.000226614 9 7 0.000331746 0.000059197 -0.000087229 10 6 -0.000141548 -0.001574093 -0.000363158 11 6 0.000063447 0.000585360 0.000361732 12 6 0.000900755 -0.000877623 -0.000789215 13 6 -0.000108820 0.000158363 -0.000259865 14 6 0.000162147 0.000468847 0.000147048 15 6 -0.000649151 -0.000085530 0.000640398 16 6 0.000169000 -0.000190403 0.000814014 17 6 0.000319994 0.000743280 0.001006965 18 6 -0.000056814 -0.000264469 -0.000486263 19 6 -0.000638209 0.000020552 -0.000272016 20 6 -0.000916126 -0.000080797 -0.000238421 21 6 0.000923710 -0.000568900 -0.001487056 22 6 -0.000378183 0.000001327 0.000382894 23 6 0.002360642 0.000496987 0.000594090 24 6 -0.000506830 0.000073112 -0.000276268 25 6 -0.000559035 -0.001394810 0.002080818 26 6 0.000038589 -0.000019982 0.000083635 27 6 -0.000149868 -0.000392526 0.000846685 28 6 0.000189431 0.000095308 -0.000186986 29 6 0.000224596 0.000157239 -0.000262835 30 6 0.000155894 -0.000054033 0.000229294 31 6 -0.000390913 -0.000029497 -0.000014800 32 1 0.001284396 0.000218667 -0.000650701 33 1 0.000011054 -0.000068553 0.000419451 34 1 -0.000646002 -0.000243965 0.000399829 35 1 0.000065550 -0.000072756 -0.000408673 36 1 0.000103409 -0.000017136 -0.000070381 37 1 0.000093533 -0.000013716 -0.000045659 38 1 0.001241489 0.001429429 0.000212372 39 1 -0.000424446 -0.000505595 -0.000434725 40 1 0.000086323 -0.000039930 -0.000019252 41 1 0.000162859 0.000019608 0.000041528 42 1 -0.000049558 0.000048777 -0.000163381 43 1 -0.000177740 0.000027561 0.000025054 44 1 -0.000082499 -0.000157165 0.000136285 45 1 0.000057364 0.000054866 -0.000125847 46 1 -0.000066712 0.000065082 -0.000164351 47 1 -0.000065250 -0.000004606 -0.000033808 48 1 -0.000027800 -0.000055011 0.000116476 ------------------------------------------------------------------- Cartesian Forces: Max 0.003075693 RMS 0.000664524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003600490 RMS 0.000768559 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= 3.43D-04 DEPred=-6.31D-04 R=-5.43D-01 Trust test=-5.43D-01 RLast= 4.05D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00213 0.00230 0.00251 0.00618 0.00668 Eigenvalues --- 0.00931 0.01107 0.01164 0.01339 0.01564 Eigenvalues --- 0.01594 0.01625 0.01695 0.01697 0.01753 Eigenvalues --- 0.01925 0.02042 0.02053 0.02113 0.02119 Eigenvalues --- 0.02136 0.02141 0.02154 0.02156 0.02161 Eigenvalues --- 0.02186 0.02195 0.02198 0.02227 0.02238 Eigenvalues --- 0.02279 0.02284 0.02287 0.02336 0.02433 Eigenvalues --- 0.02450 0.02491 0.02534 0.03492 0.04546 Eigenvalues --- 0.04826 0.04930 0.05377 0.05483 0.05623 Eigenvalues --- 0.05775 0.06313 0.06953 0.09353 0.12754 Eigenvalues --- 0.14760 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16011 0.17002 Eigenvalues --- 0.17137 0.18314 0.18679 0.21358 0.22026 Eigenvalues --- 0.22324 0.22704 0.23259 0.23609 0.23714 Eigenvalues --- 0.23919 0.23997 0.24484 0.24634 0.24985 Eigenvalues --- 0.24995 0.24996 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25672 0.26693 0.27324 0.28315 Eigenvalues --- 0.28453 0.28614 0.31206 0.32136 0.34492 Eigenvalues --- 0.34570 0.34630 0.34744 0.34950 0.35083 Eigenvalues --- 0.35260 0.35585 0.35624 0.35637 0.35720 Eigenvalues --- 0.35745 0.35792 0.35802 0.36079 0.36107 Eigenvalues --- 0.36230 0.37288 0.40712 0.41382 0.42120 Eigenvalues --- 0.42266 0.42737 0.43158 0.44813 0.45111 Eigenvalues --- 0.46387 0.46423 0.46723 0.46951 0.47349 Eigenvalues --- 0.47617 0.47893 0.48199 0.48454 0.50486 Eigenvalues --- 0.51262 0.52583 0.53196 0.54068 0.56800 Eigenvalues --- 0.60556 0.65413 1.30053 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.49692125D-03. DidBck=T Rises=T En-DIIS coefs: 0.44018 0.55982 Iteration 1 RMS(Cart)= 0.08613336 RMS(Int)= 0.00221526 Iteration 2 RMS(Cart)= 0.00394498 RMS(Int)= 0.00000901 Iteration 3 RMS(Cart)= 0.00000904 RMS(Int)= 0.00000779 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33456 -0.00054 0.00225 -0.00504 -0.00279 3.33177 R2 3.25496 -0.00044 0.00243 -0.00524 -0.00281 3.25215 R3 2.58094 -0.00065 0.00148 -0.00335 -0.00187 2.57907 R4 2.55951 0.00163 -0.00401 0.00887 0.00487 2.56438 R5 2.67930 0.00034 -0.00385 0.00773 0.00388 2.68317 R6 1.84083 0.00116 0.00000 0.00084 0.00084 1.84167 R7 2.57308 -0.00045 -0.00191 0.00339 0.00148 2.57456 R8 2.75613 0.00177 -0.00106 0.00386 0.00280 2.75894 R9 2.54377 -0.00008 0.00301 -0.00586 -0.00285 2.54092 R10 2.45011 0.00087 -0.00247 0.00527 0.00280 2.45291 R11 2.61461 -0.00028 -0.00210 0.00384 0.00175 2.61636 R12 2.50151 0.00043 0.00119 -0.00202 -0.00083 2.50068 R13 2.50526 0.00002 -0.00391 0.00755 0.00364 2.50890 R14 2.56687 -0.00074 -0.00184 0.00300 0.00116 2.56804 R15 2.18629 0.00034 -0.00094 0.00192 0.00098 2.18727 R16 2.97691 -0.00073 -0.00158 0.00197 0.00039 2.97730 R17 2.93799 0.00018 -0.00104 0.00226 0.00122 2.93921 R18 2.91797 0.00100 -0.00039 0.00210 0.00171 2.91968 R19 2.90900 0.00007 -0.00050 0.00105 0.00056 2.90955 R20 2.85841 -0.00040 -0.00150 0.00240 0.00090 2.85931 R21 2.06230 -0.00129 0.00115 -0.00365 -0.00249 2.05981 R22 2.06004 0.00007 0.00049 -0.00087 -0.00038 2.05967 R23 2.05448 0.00069 0.00093 -0.00105 -0.00011 2.05437 R24 2.63655 0.00088 -0.00053 0.00179 0.00126 2.63780 R25 2.64501 0.00007 -0.00062 0.00128 0.00066 2.64567 R26 2.05780 0.00031 -0.00013 0.00060 0.00046 2.05826 R27 2.06242 -0.00007 0.00021 -0.00047 -0.00027 2.06216 R28 2.06330 0.00003 0.00031 -0.00057 -0.00025 2.06305 R29 2.61678 0.00024 0.00013 -0.00006 0.00007 2.61686 R30 2.63128 0.00029 -0.00007 0.00037 0.00029 2.63157 R31 2.04328 -0.00017 0.00034 -0.00084 -0.00050 2.04279 R32 2.59322 0.00037 0.00037 -0.00046 -0.00008 2.59314 R33 2.78605 -0.00026 -0.00021 0.00013 -0.00008 2.78597 R34 2.61777 -0.00051 0.00030 -0.00101 -0.00071 2.61706 R35 2.04440 -0.00005 -0.00018 0.00030 0.00012 2.04451 R36 2.61622 -0.00056 0.00025 -0.00095 -0.00071 2.61551 R37 2.04556 -0.00009 -0.00019 0.00027 0.00008 2.04564 R38 2.03904 -0.00013 0.00027 -0.00066 -0.00039 2.03864 R39 2.03774 -0.00009 -0.00029 0.00046 0.00017 2.03792 R40 2.65568 0.00022 -0.00138 0.00285 0.00147 2.65715 R41 2.65592 -0.00053 -0.00198 0.00336 0.00138 2.65731 R42 2.03984 -0.00021 -0.00037 0.00048 0.00012 2.03996 R43 2.61801 0.00021 0.00056 -0.00092 -0.00035 2.61766 R44 2.04601 -0.00014 0.00060 -0.00130 -0.00070 2.04531 R45 2.62059 0.00029 0.00071 -0.00114 -0.00043 2.62016 R46 2.04324 0.00015 0.00077 -0.00132 -0.00056 2.04269 R47 2.65453 -0.00018 -0.00141 0.00257 0.00116 2.65569 R48 2.04625 -0.00007 0.00015 -0.00037 -0.00022 2.04603 R49 2.65116 -0.00002 -0.00099 0.00189 0.00090 2.65206 R50 2.04670 -0.00013 0.00003 -0.00020 -0.00017 2.04653 R51 2.69837 -0.00001 0.00196 -0.00380 -0.00183 2.69654 A1 1.55861 0.00007 -0.00191 0.00370 0.00180 1.56041 A2 1.89111 0.00109 0.00130 0.00009 0.00140 1.89250 A3 2.10201 0.00265 0.00036 0.00336 0.00372 2.10573 A4 1.90536 -0.00056 -0.00099 0.00100 0.00002 1.90539 A5 2.27581 -0.00209 0.00061 -0.00436 -0.00375 2.27207 A6 1.96701 -0.00044 0.00111 -0.00270 -0.00159 1.96542 A7 1.80133 -0.00074 -0.00351 0.00559 0.00207 1.80340 A8 1.80431 -0.00187 -0.00453 0.00560 0.00107 1.80538 A9 1.87826 -0.00331 -0.00426 -0.00050 -0.00477 1.87349 A10 1.90072 0.00254 0.00141 0.00277 0.00418 1.90491 A11 1.92111 0.00091 0.00316 -0.00202 0.00116 1.92227 A12 1.92252 0.00020 -0.00010 -0.00075 -0.00084 1.92168 A13 1.90199 0.00327 0.00097 0.00579 0.00676 1.90876 A14 1.93831 -0.00360 -0.00127 -0.00519 -0.00645 1.93186 A15 1.94979 -0.00029 -0.00282 0.00420 0.00140 1.95119 A16 1.98513 -0.00018 -0.00357 0.00523 0.00168 1.98682 A17 1.85064 0.00051 0.00247 -0.00124 0.00122 1.85186 A18 1.92287 0.00007 -0.00201 0.00248 0.00050 1.92337 A19 1.88658 0.00012 0.00514 -0.00829 -0.00315 1.88343 A20 1.86273 -0.00019 0.00168 -0.00379 -0.00212 1.86061 A21 1.96025 0.00234 0.00068 0.00295 0.00361 1.96387 A22 1.88124 0.00036 0.00430 -0.00141 0.00285 1.88409 A23 1.87779 -0.00183 -0.00222 -0.00443 -0.00665 1.87115 A24 1.89391 -0.00023 -0.00211 0.00801 0.00588 1.89979 A25 1.94739 -0.00092 -0.00200 -0.00173 -0.00372 1.94367 A26 1.90147 0.00028 0.00163 -0.00370 -0.00205 1.89942 A27 2.15334 0.00055 0.00065 -0.00038 0.00023 2.15357 A28 2.10747 0.00004 -0.00064 0.00132 0.00064 2.10811 A29 2.02223 -0.00057 0.00001 -0.00070 -0.00072 2.02151 A30 1.93244 0.00036 -0.00424 0.00897 0.00474 1.93718 A31 1.93283 0.00007 0.00043 -0.00067 -0.00024 1.93259 A32 1.91369 -0.00002 0.00152 -0.00296 -0.00143 1.91226 A33 1.90025 -0.00023 0.00074 -0.00201 -0.00128 1.89897 A34 1.89585 -0.00016 0.00058 -0.00149 -0.00091 1.89495 A35 1.88782 -0.00003 0.00107 -0.00210 -0.00103 1.88679 A36 1.97581 0.00021 0.00074 -0.00106 -0.00032 1.97549 A37 2.10211 -0.00037 0.00095 -0.00245 -0.00149 2.10062 A38 2.20452 0.00016 -0.00152 0.00312 0.00160 2.20612 A39 2.08500 0.00060 -0.00035 0.00157 0.00121 2.08620 A40 2.03216 -0.00061 0.00034 -0.00158 -0.00127 2.03089 A41 2.16601 0.00001 0.00003 0.00005 0.00008 2.16609 A42 2.13592 0.00033 -0.00040 0.00133 0.00094 2.13685 A43 2.06199 0.00045 -0.00268 0.00631 0.00362 2.06562 A44 2.08527 -0.00078 0.00306 -0.00764 -0.00459 2.08068 A45 1.99613 0.00011 -0.00037 0.00087 0.00050 1.99663 A46 2.08405 -0.00030 -0.00399 0.00724 0.00325 2.08729 A47 2.20300 0.00019 0.00436 -0.00810 -0.00374 2.19926 A48 2.04363 0.00005 0.00087 -0.00163 -0.00076 2.04287 A49 2.11303 -0.00008 0.00045 -0.00100 -0.00056 2.11247 A50 2.12653 0.00003 -0.00131 0.00263 0.00132 2.12785 A51 2.06506 -0.00008 0.00141 -0.00297 -0.00156 2.06350 A52 2.11950 -0.00011 0.00088 -0.00191 -0.00103 2.11847 A53 2.09862 0.00019 -0.00229 0.00488 0.00259 2.10121 A54 1.92265 0.00151 0.00353 -0.00432 -0.00080 1.92185 A55 2.14779 -0.00069 -0.00068 0.00025 -0.00044 2.14735 A56 2.21273 -0.00083 -0.00284 0.00406 0.00122 2.21395 A57 1.92716 0.00006 0.00042 -0.00082 -0.00039 1.92677 A58 2.10294 -0.00017 0.00039 -0.00108 -0.00070 2.10224 A59 2.25307 0.00012 -0.00081 0.00190 0.00109 2.25416 A60 2.06683 -0.00013 0.00061 -0.00132 -0.00071 2.06612 A61 2.08284 -0.00013 0.00130 -0.00264 -0.00134 2.08150 A62 2.13351 0.00026 -0.00191 0.00396 0.00205 2.13556 A63 2.11943 0.00040 0.00372 -0.00655 -0.00283 2.11660 A64 2.09509 -0.00023 -0.00353 0.00645 0.00292 2.09802 A65 2.06866 -0.00017 -0.00020 0.00010 -0.00010 2.06856 A66 1.99109 0.00165 0.00551 -0.00789 -0.00237 1.98872 A67 2.12935 -0.00079 -0.00223 0.00304 0.00080 2.13016 A68 2.16273 -0.00087 -0.00328 0.00485 0.00157 2.16430 A69 2.11196 0.00008 0.00015 -0.00014 0.00001 2.11197 A70 2.10084 0.00001 -0.00073 0.00147 0.00074 2.10158 A71 2.07036 -0.00010 0.00058 -0.00131 -0.00074 2.06962 A72 2.11129 0.00015 -0.00102 0.00218 0.00116 2.11246 A73 2.07843 0.00004 -0.00282 0.00558 0.00277 2.08119 A74 2.09346 -0.00019 0.00384 -0.00777 -0.00393 2.08953 A75 2.09237 0.00001 0.00141 -0.00269 -0.00128 2.09110 A76 2.09715 -0.00002 0.00162 -0.00315 -0.00154 2.09561 A77 2.09366 0.00001 -0.00303 0.00584 0.00281 2.09647 A78 2.09260 0.00004 0.00255 -0.00487 -0.00231 2.09029 A79 2.09775 -0.00005 0.00031 -0.00067 -0.00036 2.09739 A80 2.09283 0.00000 -0.00286 0.00554 0.00268 2.09551 A81 2.08947 -0.00012 -0.00290 0.00541 0.00251 2.09199 A82 2.09596 0.00014 0.00092 -0.00156 -0.00064 2.09532 A83 2.09776 -0.00003 0.00198 -0.00386 -0.00188 2.09588 A84 3.14283 -0.00015 -0.00145 -0.00037 -0.00182 3.14101 A85 3.14042 0.00004 0.00042 0.00007 0.00049 3.14091 D1 0.00747 0.00007 0.00071 0.00035 0.00106 0.00853 D2 3.11019 0.00004 0.00588 -0.00991 -0.00403 3.10616 D3 -0.00329 -0.00011 -0.00197 0.00128 -0.00069 -0.00399 D4 3.13323 -0.00006 -0.00094 0.00048 -0.00047 3.13277 D5 -2.77301 0.00172 0.01952 -0.01384 0.00568 -2.76733 D6 -0.68920 0.00148 0.01775 -0.01348 0.00427 -0.68492 D7 1.43957 -0.00077 0.01910 -0.01938 -0.00029 1.43928 D8 3.13593 0.00014 -0.00038 0.00255 0.00219 3.13812 D9 -0.00685 0.00023 0.00343 -0.00256 0.00089 -0.00596 D10 -1.02282 -0.00068 0.00024 -0.00577 -0.00553 -1.02836 D11 1.06250 0.00067 0.00086 0.00498 0.00585 1.06835 D12 3.11063 0.00024 0.00386 -0.00242 0.00145 3.11207 D13 2.12024 -0.00079 -0.00449 0.00056 -0.00393 2.11631 D14 -2.07763 0.00057 -0.00387 0.01132 0.00746 -2.07017 D15 -0.02950 0.00013 -0.00087 0.00392 0.00305 -0.02644 D16 0.00350 -0.00029 -0.00367 0.00203 -0.00163 0.00188 D17 -3.13283 -0.00012 -0.00398 0.00532 0.00134 -3.13149 D18 -3.13943 -0.00018 0.00064 -0.00375 -0.00309 3.14067 D19 0.00742 -0.00002 0.00034 -0.00046 -0.00012 0.00730 D20 -0.00947 -0.00001 0.00076 -0.00187 -0.00110 -0.01057 D21 -3.10947 0.00004 -0.00482 0.00926 0.00444 -3.10503 D22 0.00699 -0.00008 -0.00238 0.00296 0.00057 0.00756 D23 -3.13400 -0.00000 -0.00015 0.00060 0.00046 -3.13354 D24 0.00814 -0.00008 -0.00215 0.00225 0.00010 0.00825 D25 -3.13822 -0.00003 -0.00215 0.00345 0.00130 -3.13692 D26 0.00139 0.00022 0.00218 -0.00061 0.00158 0.00297 D27 3.13748 0.00004 0.00251 -0.00406 -0.00153 3.13594 D28 -0.00617 -0.00008 0.00004 -0.00108 -0.00104 -0.00722 D29 3.14030 -0.00013 0.00003 -0.00230 -0.00227 3.13803 D30 -0.94049 0.00029 0.03616 -0.05101 -0.01485 -0.95534 D31 1.24983 0.00000 0.02835 -0.03999 -0.01165 1.23818 D32 -2.99183 -0.00000 0.03001 -0.04256 -0.01254 -3.00438 D33 -3.01036 -0.00092 0.03702 -0.05363 -0.01660 -3.02696 D34 -0.82003 -0.00121 0.02921 -0.04262 -0.01341 -0.83344 D35 1.22149 -0.00121 0.03088 -0.04518 -0.01430 1.20719 D36 1.14235 0.00130 0.03803 -0.05048 -0.01245 1.12991 D37 -2.95051 0.00101 0.03022 -0.03946 -0.00925 -2.95976 D38 -0.90899 0.00101 0.03189 -0.04203 -0.01014 -0.91913 D39 1.07746 0.00272 0.04411 0.01751 0.06163 1.13909 D40 -1.00045 0.00099 0.03974 0.01220 0.05193 -0.94852 D41 -3.09557 0.00136 0.04031 0.01264 0.05295 -3.04262 D42 3.13349 0.00033 0.03973 0.01812 0.05785 -3.09184 D43 1.05559 -0.00140 0.03536 0.01281 0.04815 1.10374 D44 -1.03953 -0.00103 0.03592 0.01324 0.04917 -0.99037 D45 -1.04085 0.00221 0.04005 0.02149 0.06155 -0.97930 D46 -3.11876 0.00048 0.03568 0.01618 0.05185 -3.06691 D47 1.06931 0.00084 0.03624 0.01662 0.05286 1.12217 D48 3.08818 0.00075 0.06497 0.04983 0.11481 -3.08020 D49 -0.03402 0.00002 0.06308 0.03447 0.09755 0.06353 D50 1.03220 0.00229 0.06772 0.04817 0.11589 1.14809 D51 -2.09000 0.00156 0.06583 0.03281 0.09863 -1.99136 D52 -1.08870 0.00218 0.06802 0.04858 0.11661 -0.97209 D53 2.07229 0.00146 0.06613 0.03322 0.09935 2.17164 D54 1.13886 -0.00035 -0.00776 0.00794 0.00018 1.13904 D55 -0.97077 -0.00034 -0.00615 0.00494 -0.00122 -0.97199 D56 -3.05270 -0.00034 -0.00872 0.00983 0.00111 -3.05159 D57 -1.08543 0.00006 0.00061 -0.00414 -0.00352 -1.08895 D58 3.08812 0.00007 0.00222 -0.00714 -0.00492 3.08320 D59 1.00620 0.00007 -0.00035 -0.00224 -0.00259 1.00361 D60 -3.11472 0.00018 -0.00324 0.00378 0.00054 -3.11418 D61 1.05883 0.00019 -0.00163 0.00077 -0.00086 1.05797 D62 -1.02309 0.00019 -0.00420 0.00567 0.00147 -1.02162 D63 1.92541 0.00033 0.00015 0.00296 0.00311 1.92852 D64 -1.26052 0.00029 0.00609 -0.00886 -0.00277 -1.26328 D65 -2.15322 -0.00015 -0.00796 0.01469 0.00672 -2.14650 D66 0.94404 -0.00018 -0.00202 0.00286 0.00084 0.94488 D67 -0.10906 -0.00008 -0.00196 0.00400 0.00204 -0.10702 D68 2.98820 -0.00011 0.00398 -0.00782 -0.00384 2.98436 D69 0.00347 0.00078 0.00559 -0.00179 0.00381 0.00728 D70 -3.13019 -0.00030 -0.00005 -0.00840 -0.00844 -3.13863 D71 3.12654 0.00148 0.00739 0.01290 0.02029 -3.13635 D72 -0.00713 0.00040 0.00175 0.00629 0.00804 0.00092 D73 3.13107 0.00020 -0.00053 0.00745 0.00692 3.13799 D74 -0.00638 0.00061 0.00255 0.00909 0.01166 0.00528 D75 0.00748 -0.00049 -0.00229 -0.00681 -0.00910 -0.00162 D76 -3.12997 -0.00008 0.00079 -0.00516 -0.00436 -3.13433 D77 -3.13143 -0.00111 -0.00565 -0.00830 -0.01394 3.13781 D78 0.00923 -0.00091 -0.00460 -0.00656 -0.01115 -0.00192 D79 0.00246 -0.00005 -0.00017 -0.00187 -0.00204 0.00042 D80 -3.14008 0.00015 0.00089 -0.00012 0.00076 -3.13932 D81 -0.00331 0.00024 0.00126 0.00302 0.00428 0.00097 D82 3.14028 0.00024 0.00087 0.00333 0.00420 -3.13870 D83 3.13409 -0.00018 -0.00189 0.00138 -0.00049 3.13360 D84 -0.00551 -0.00017 -0.00228 0.00170 -0.00056 -0.00607 D85 -0.00115 0.00013 0.00287 -0.00264 0.00023 -0.00092 D86 -3.13712 0.00007 0.00173 -0.00173 -0.00001 -3.13713 D87 3.13979 0.00004 0.00043 -0.00009 0.00035 3.14014 D88 0.00382 -0.00002 -0.00071 0.00081 0.00011 0.00393 D89 -3.02171 -0.00007 0.00057 -0.00263 -0.00207 -3.02377 D90 0.12177 -0.00008 0.00019 -0.00219 -0.00201 0.11977 D91 0.12057 0.00003 0.00310 -0.00530 -0.00219 0.11838 D92 -3.01914 0.00001 0.00273 -0.00486 -0.00213 -3.02127 D93 -3.14106 -0.00001 -0.00041 0.00078 0.00037 -3.14069 D94 0.00228 -0.00022 -0.00101 -0.00242 -0.00343 -0.00115 D95 0.00148 -0.00021 -0.00147 -0.00098 -0.00245 -0.00097 D96 -3.13837 -0.00043 -0.00207 -0.00418 -0.00625 3.13856 D97 3.14150 -0.00008 -0.00012 -0.00138 -0.00150 3.14001 D98 -0.00185 0.00014 0.00049 0.00185 0.00234 0.00049 D99 -0.00206 -0.00009 0.00027 -0.00170 -0.00143 -0.00348 D100 3.13778 0.00013 0.00087 0.00153 0.00241 3.14018 D101 -3.13510 -0.00001 0.00011 -0.00040 -0.00029 -3.13539 D102 0.01379 -0.00001 0.00127 -0.00254 -0.00127 0.01253 D103 0.00463 0.00000 0.00048 -0.00082 -0.00035 0.00429 D104 -3.12966 0.00000 0.00164 -0.00296 -0.00132 -3.13098 D105 3.13627 0.00001 -0.00038 0.00083 0.00045 3.13672 D106 -0.00416 0.00002 -0.00075 0.00168 0.00093 -0.00323 D107 -0.00349 -0.00001 -0.00075 0.00126 0.00051 -0.00297 D108 3.13927 0.00000 -0.00112 0.00211 0.00099 3.14026 D109 -0.00261 0.00000 0.00001 -0.00003 -0.00001 -0.00262 D110 -3.14043 0.00001 0.00052 -0.00088 -0.00036 -3.14079 D111 3.13181 -0.00000 -0.00114 0.00209 0.00095 3.13276 D112 -0.00601 0.00000 -0.00063 0.00123 0.00060 -0.00541 D113 0.00034 0.00001 0.00052 -0.00084 -0.00032 0.00002 D114 -3.13959 -0.00000 -0.00011 0.00015 0.00003 -3.13956 D115 3.14076 -0.00000 0.00090 -0.00169 -0.00079 3.13997 D116 0.00083 -0.00001 0.00026 -0.00070 -0.00044 0.00039 D117 -0.00064 0.00000 -0.00025 0.00046 0.00021 -0.00043 D118 3.14120 0.00001 0.00043 -0.00061 -0.00018 3.14102 D119 3.13719 -0.00000 -0.00074 0.00129 0.00055 3.13775 D120 -0.00416 0.00001 -0.00006 0.00023 0.00016 -0.00399 D121 0.00176 -0.00000 -0.00002 -0.00003 -0.00004 0.00172 D122 -3.14007 -0.00001 -0.00070 0.00104 0.00034 -3.13973 D123 -3.14149 0.00001 0.00062 -0.00102 -0.00040 3.14129 D124 -0.00014 -0.00000 -0.00006 0.00005 -0.00001 -0.00015 Item Value Threshold Converged? Maximum Force 0.003600 0.000450 NO RMS Force 0.000769 0.000300 NO Maximum Displacement 0.515494 0.001800 NO RMS Displacement 0.087113 0.001200 NO Predicted change in Energy=-8.164601D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.781851 -1.674636 2.571116 2 9 0 -3.622801 -1.101538 1.752302 3 9 0 -7.037703 -1.224473 -1.461830 4 8 0 -0.913193 0.320502 -1.275909 5 7 0 -2.181754 2.089743 0.729613 6 7 0 1.570257 -1.001252 0.221540 7 7 0 -1.841322 2.836682 -0.357728 8 7 0 -3.519147 3.824190 0.768026 9 7 0 8.734643 0.880109 -1.644488 10 6 0 -1.591192 -0.188529 -0.136941 11 6 0 -0.882690 -1.536245 0.267966 12 6 0 -1.483578 0.841641 1.023371 13 6 0 -3.070797 -0.470795 -0.480747 14 6 0 -0.823273 -2.526945 -0.909133 15 6 0 0.495932 -1.347749 0.862344 16 6 0 -4.006837 -0.910803 0.456624 17 6 0 -3.549658 -0.294904 -1.784525 18 6 0 2.686918 -0.957837 1.038898 19 6 0 -5.335070 -1.171450 0.164257 20 6 0 -4.874824 -0.543026 -2.133262 21 6 0 -3.184005 2.698682 1.387359 22 6 0 2.445222 -1.294176 2.347133 23 6 0 -5.741268 -0.978127 -1.145530 24 6 0 3.990917 -0.571140 0.470099 25 6 0 -2.674503 3.862892 -0.295841 26 6 0 5.171119 -0.649817 1.230400 27 6 0 4.075809 -0.110193 -0.855676 28 6 0 6.392425 -0.278142 0.692749 29 6 0 5.292337 0.263413 -1.406077 30 6 0 6.460930 0.182574 -0.633150 31 6 0 7.716220 0.567463 -1.191982 32 1 0 -1.500513 -1.979923 1.048704 33 1 0 -0.432241 1.075999 1.189838 34 1 0 -1.905024 0.446400 1.944243 35 1 0 -0.192761 -2.143634 -1.710290 36 1 0 -1.822003 -2.714669 -1.306773 37 1 0 -0.410374 -3.477651 -0.566321 38 1 0 -1.089453 1.277022 -1.337483 39 1 0 -2.857467 0.038335 -2.545037 40 1 0 -6.019190 -1.509196 0.931354 41 1 0 -5.226290 -0.403795 -3.147613 42 1 0 -3.621165 2.302271 2.290447 43 1 0 3.131994 -1.335727 3.177557 44 1 0 -2.666572 4.652394 -1.032009 45 1 0 5.142542 -1.009592 2.250787 46 1 0 3.175943 -0.046219 -1.451150 47 1 0 7.291894 -0.345556 1.291647 48 1 0 5.341316 0.618244 -2.428101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.516620 0.000000 3 F 8.809808 4.691195 0.000000 4 O 4.653316 4.305140 6.319108 0.000000 5 N 5.132703 3.647846 6.274287 2.959996 0.000000 6 N 2.568178 5.414899 8.773855 3.186990 4.887737 7 N 5.984242 4.809935 6.686882 2.834721 1.362396 8 N 7.210188 5.024176 6.545341 4.821255 2.190525 9 N 9.356546 12.968097 15.913187 9.671078 11.236873 10 C 3.895307 2.920660 5.700262 1.419875 2.508027 11 C 2.845057 3.146494 6.401060 2.414951 3.879236 12 C 3.722812 2.980530 6.425991 2.425616 1.459966 13 C 5.060237 2.385173 4.155345 2.431807 2.968454 14 C 3.926193 4.117326 6.373464 2.872379 5.083775 15 C 1.763095 4.220972 7.884963 3.056276 4.359355 16 C 5.290184 1.364787 3.600694 3.753454 3.522601 17 C 6.295811 3.628382 3.624181 2.754698 3.725398 18 C 2.547700 6.351547 10.044550 4.466910 5.752162 19 C 6.592639 2.336373 2.354979 4.883953 4.571478 20 C 7.443768 4.120328 2.365002 4.144304 4.730766 21 C 6.021230 3.842838 6.193546 4.231469 1.344598 22 C 1.720966 6.100150 10.219536 5.197362 5.956189 23 C 7.539872 3.591735 1.357009 5.001374 5.059459 24 C 3.991250 7.739125 11.215598 5.281464 6.726776 25 C 7.129519 5.453414 6.802817 4.075693 2.106754 26 C 4.702494 8.820967 12.515337 6.651463 7.862616 27 C 5.004053 8.188584 11.185668 5.025160 6.819821 28 C 6.079227 10.104721 13.634738 7.589865 8.895212 29 C 6.318116 9.556052 12.419613 6.207158 7.984904 30 C 6.780007 10.441310 13.597043 7.403368 8.954910 31 C 8.202036 11.833333 14.864794 8.633354 10.197047 32 H 2.760457 2.402231 6.126496 3.322759 4.138610 33 H 3.308768 3.903550 7.480350 2.623357 2.073712 34 H 3.480095 2.320283 6.382597 3.371788 2.062154 35 H 4.415910 4.984042 6.910847 2.603780 5.275480 36 H 4.785368 3.899102 5.426624 3.168462 5.230551 37 H 3.809957 4.619698 7.056928 3.896448 5.984405 38 H 5.243206 4.649965 6.454039 0.974572 2.475182 39 H 6.507990 4.511337 4.499154 2.338911 3.922778 40 H 6.997882 2.565701 2.616441 5.855853 5.264881 41 H 8.391463 5.202613 2.607028 4.757172 5.524473 42 H 5.939791 3.446088 6.179825 4.896878 2.133840 43 H 2.450674 6.907492 11.178507 6.240192 6.779542 44 H 8.056391 6.463319 7.336831 4.679649 3.147307 45 H 4.422728 8.779987 12.735307 7.132928 8.097232 46 H 4.956011 7.589382 10.281388 4.109285 6.166277 47 H 6.766399 10.950537 14.618189 8.623191 9.797784 48 H 7.144102 10.039363 12.552664 6.366716 8.290540 6 7 8 9 10 6 N 0.000000 7 N 5.167606 0.000000 8 N 7.034598 2.248909 0.000000 9 N 7.638718 10.832126 12.831337 0.000000 10 C 3.283867 3.043553 4.542894 10.489879 0.000000 11 C 2.511040 4.520283 5.994600 10.098978 1.575520 12 C 3.655830 2.452673 3.619992 10.560824 1.555363 13 C 4.723767 3.530743 4.495258 11.939332 1.545027 14 C 3.055347 5.487163 7.100529 10.173619 2.579568 15 C 1.298023 4.945786 6.548184 8.895163 2.588136 16 C 5.582779 4.404119 4.770217 13.037153 2.590239 17 C 5.544073 3.842004 4.845965 12.341164 2.561531 18 C 1.384519 6.070741 7.839413 6.866847 4.502961 19 C 6.907662 5.342646 5.349629 14.333084 3.882458 20 C 6.877073 4.876175 5.415524 13.692400 3.859172 21 C 6.136094 2.206167 1.327652 12.431954 3.632703 22 C 2.317222 6.538709 8.016542 7.759986 4.866797 23 C 7.438267 5.512076 5.626879 14.603219 4.343253 24 C 2.471107 6.805406 8.706822 5.392638 5.628039 25 C 6.476539 1.323302 1.358946 11.869476 4.196763 26 C 3.755997 7.990754 9.785257 4.827460 6.914568 27 C 2.869176 6.629061 8.706269 4.827801 5.712934 28 C 4.898799 8.865676 10.727258 3.505740 8.027114 29 C 4.254691 7.655706 9.749262 3.505229 7.014124 30 C 5.103981 8.720524 10.715718 2.584401 8.075928 31 C 6.498598 9.858597 11.860918 1.157452 9.397476 32 H 3.327405 5.029303 6.151536 10.963188 2.150132 33 H 3.043447 2.735045 4.154451 9.597060 2.168534 34 H 4.140166 3.319123 3.924072 11.236975 2.198397 35 H 2.853986 5.417630 7.267861 9.425811 2.872885 36 H 4.096213 5.631923 7.066949 11.157027 2.793415 37 H 3.267442 6.477802 8.047473 10.187436 3.520940 38 H 3.833424 1.989413 4.101786 9.836903 1.959818 39 H 5.323479 3.694268 5.074140 11.657470 2.730174 40 H 7.639473 6.164655 5.892529 15.166389 4.742635 41 H 7.609283 5.453637 6.010192 14.100193 4.724873 42 H 6.491879 3.235161 2.155089 13.045009 4.027044 43 H 3.359901 7.391962 8.756041 7.716977 5.883064 44 H 7.175361 2.105351 2.157066 12.024682 5.039060 45 H 4.108422 8.388833 10.029401 5.625596 7.191561 46 H 2.507630 5.888941 8.045435 5.638671 4.947017 47 H 5.857661 9.811356 11.599119 3.493519 8.998596 48 H 4.885105 7.797319 9.949930 3.492463 7.345745 11 12 13 14 15 11 C 0.000000 12 C 2.566329 0.000000 13 C 2.546285 2.550318 0.000000 14 C 1.539669 3.939283 3.076139 0.000000 15 C 1.513082 2.955980 3.910818 2.503785 0.000000 16 C 3.191718 3.123956 1.395866 3.822602 4.542077 17 C 3.586972 3.666702 1.400030 3.630632 4.947848 18 C 3.697431 4.542180 5.974765 4.310263 2.232403 19 C 4.468503 4.429967 2.456396 4.831754 5.875287 20 C 4.763351 4.835513 2.447558 4.674344 6.202118 21 C 4.948101 2.544119 3.680791 6.176902 5.494651 22 C 3.931480 4.663639 6.253105 4.775568 2.450959 23 C 5.090702 5.113083 2.798346 5.161530 6.562838 24 C 4.972357 5.680858 7.126147 5.376232 3.601651 25 C 5.716568 3.505221 4.355695 6.680808 6.208368 26 C 6.193597 6.822924 8.419575 6.635808 4.741302 27 C 5.280427 5.945047 7.165513 5.463016 4.159165 28 C 7.395307 7.962076 9.537651 7.725894 5.995119 29 C 6.646213 7.221467 8.446141 6.740455 5.545005 30 C 7.595730 8.142091 9.555310 7.776714 6.337160 31 C 8.972084 9.466744 10.860183 9.087260 7.747312 32 H 1.090003 2.821729 2.661293 2.142665 2.102419 33 H 2.806523 1.089928 3.485025 4.188054 2.615973 34 H 2.790331 1.087123 2.842683 4.260601 3.186545 35 H 2.181381 4.248644 3.548698 1.089185 2.779600 36 H 2.179632 4.265143 2.697550 1.091247 3.456351 37 H 2.165219 4.726010 4.015764 1.091718 2.720102 38 H 3.245719 2.432802 2.777514 3.837251 3.773872 39 H 3.780481 3.907225 2.136824 3.659889 4.977626 40 H 5.179232 5.109470 3.430063 5.605423 6.517488 41 H 5.640521 5.740741 3.429696 5.376348 7.050860 42 H 5.130680 2.882395 3.958827 6.433260 5.684419 43 H 4.962219 5.539400 7.252993 5.810695 3.508444 44 H 6.570496 4.488418 5.168592 7.413215 7.042139 45 H 6.364932 6.988496 8.672399 6.919422 4.861389 46 H 4.652746 5.350017 6.335906 4.737247 3.772094 47 H 8.324031 8.859476 10.513916 8.686646 6.882862 48 H 7.116801 7.651257 8.702978 7.085311 6.178179 16 17 18 19 20 16 C 0.000000 17 C 2.368775 0.000000 18 C 6.719197 6.877942 0.000000 19 C 1.384781 2.784561 8.072356 0.000000 20 C 2.756115 1.392569 8.210640 2.425971 0.000000 21 C 3.817290 4.376770 6.925265 4.593581 5.075659 22 C 6.734246 7.348995 1.372232 8.081643 8.615175 23 C 2.362135 2.382910 8.706690 1.384887 1.384070 24 C 8.004974 7.875272 1.474272 9.350291 9.240111 25 C 5.012931 4.502149 7.332516 5.712697 5.256391 26 C 9.214213 9.234050 2.510538 10.573021 10.594650 27 C 8.227531 7.684050 2.497384 9.525291 9.051707 28 C 10.421164 10.246082 3.783198 11.773337 11.619269 29 C 9.556311 8.867684 3.775919 10.838199 10.224984 30 C 10.580985 10.087890 4.282458 11.900205 11.457581 31 C 11.930349 11.314362 5.709399 13.236290 12.674920 32 H 2.788411 3.881427 4.310375 4.017425 4.855467 33 H 4.154843 4.521559 3.726718 5.490043 5.779341 34 H 2.910778 4.142229 4.886457 4.189392 5.140498 35 H 4.556595 3.833023 4.154119 5.558993 4.966142 36 H 3.337215 3.011362 5.377639 4.109391 3.836514 37 H 4.535380 4.633466 4.303418 5.486797 5.567643 38 H 4.064053 2.953541 4.990266 5.125964 4.274912 39 H 3.351400 1.080997 6.676613 3.865536 2.139455 40 H 2.152443 3.866406 8.724213 1.081911 3.411001 41 H 3.838573 2.163552 8.969543 3.401413 1.082507 42 H 3.719609 4.832787 7.210173 4.418698 5.407086 43 H 7.651597 8.387493 2.216925 8.988778 9.640659 44 H 5.912824 5.081523 8.026407 6.516831 5.751653 45 H 9.324157 9.609831 2.738876 10.684576 10.944642 46 H 7.481940 6.738448 2.696393 8.735733 8.094871 47 H 11.343636 11.269634 4.652373 12.704067 12.641124 48 H 9.901898 8.960884 4.642191 11.131421 10.286155 21 22 23 24 25 21 C 0.000000 22 C 6.967947 0.000000 23 C 5.145294 8.906021 0.000000 24 C 7.938048 2.536771 9.873769 0.000000 25 C 2.109061 7.732544 5.793314 8.042084 0.000000 26 C 9.002510 3.015428 11.172870 1.406103 9.178656 27 C 8.100981 3.783995 9.859631 1.406186 7.852740 28 C 10.052462 4.398832 12.292101 2.429540 10.016718 29 C 9.251065 4.961727 11.106293 2.431093 8.812457 30 C 10.170449 5.214287 12.267983 2.808240 9.854676 31 C 11.402193 6.616227 13.546032 4.235188 10.937552 32 H 4.983792 4.210106 4.878756 5.698706 6.109381 33 H 3.200675 3.903441 6.152978 4.774455 3.873209 34 H 2.649281 4.702825 5.127645 6.162029 4.157221 35 H 6.480046 4.913575 5.697656 4.972926 6.651169 36 H 6.198207 5.794656 4.289781 6.445310 6.709176 37 H 7.046772 4.627116 5.916209 5.375251 7.686547 38 H 3.719279 5.716763 5.173193 5.700282 3.206887 39 H 4.758972 7.336718 3.362755 7.507521 4.440675 40 H 5.094355 8.584692 2.161649 10.064539 6.446105 41 H 5.861933 9.478244 2.145552 9.903168 5.731390 42 H 1.078804 7.052566 5.202094 8.337502 3.165531 43 H 7.705395 1.078418 9.876828 2.941542 8.532616 44 H 3.152470 8.538778 6.416339 8.594405 1.079500 45 H 9.155774 2.714001 11.401459 2.165486 9.556809 46 H 7.486024 4.064272 8.970981 2.151959 7.130469 47 H 10.909675 5.050164 13.274158 3.409146 10.934359 48 H 9.569068 5.903183 11.270184 3.411419 8.906605 26 27 28 29 30 26 C 0.000000 27 C 2.417150 0.000000 28 C 1.385208 2.791512 0.000000 29 C 2.792794 1.386529 2.430750 0.000000 30 C 2.414396 2.413304 1.405333 1.403411 0.000000 31 C 3.718501 3.718187 2.453506 2.452242 1.426949 32 H 6.805356 6.182064 8.082156 7.563155 8.419597 33 H 5.863253 5.090550 6.975448 6.337970 7.185911 34 H 7.196045 6.627194 8.422521 7.941041 8.757953 35 H 6.296853 4.804783 7.253919 5.997726 7.130434 36 H 7.720402 6.463046 8.798385 7.713149 8.800839 37 H 6.509832 5.616880 7.622348 6.871802 7.785662 38 H 7.035730 5.369956 7.906888 6.462147 7.661735 39 H 8.898633 7.137669 9.805301 8.232083 9.513604 40 H 11.227243 10.346965 12.474800 11.685734 12.691067 41 H 11.284221 9.584791 12.237594 10.682679 11.969021 42 H 9.335030 8.658029 10.463420 9.862644 10.709303 43 H 2.901710 4.319687 4.233577 5.313571 5.282854 44 H 9.729406 8.256696 10.457074 9.096555 10.171021 45 H 1.082332 3.405429 2.127136 3.875001 3.387698 46 H 3.396435 1.080945 3.872448 2.139399 3.393025 47 H 2.143365 3.874222 1.082713 3.412739 2.162005 48 H 3.875768 2.145845 3.412923 1.082976 2.159906 31 32 33 34 35 31 C 0.000000 32 H 9.821304 0.000000 33 H 8.504652 3.240337 0.000000 34 H 10.120222 2.617759 1.770483 0.000000 35 H 8.376794 3.057623 4.339831 4.795386 0.000000 36 H 10.087778 2.488268 4.746964 4.535235 1.772945 37 H 9.099227 2.457620 4.880604 4.892349 1.770769 38 H 8.835413 4.058393 2.619101 3.482071 3.555830 39 H 10.673031 4.339316 4.572500 4.607309 3.543790 40 H 14.052849 4.544645 6.161497 4.666547 6.428691 41 H 13.125410 5.828779 6.632207 6.138455 5.516280 42 H 11.986374 4.937234 3.589473 2.551324 6.893904 43 H 6.612877 5.138786 4.740382 5.483483 5.966386 44 H 11.158612 7.048169 4.766491 5.208495 7.264007 45 H 4.578600 6.820317 6.045950 7.202920 6.741041 46 H 4.588888 5.644265 4.610118 6.130872 3.976741 47 H 2.679938 8.946317 7.854518 9.253992 8.262250 48 H 2.677824 8.102424 6.828835 8.465008 6.226494 36 37 38 39 40 36 H 0.000000 37 H 1.767231 0.000000 38 H 4.058469 4.864437 0.000000 39 H 3.191319 4.718659 2.473541 0.000000 40 H 4.907011 6.129981 6.100241 4.947387 0.000000 41 H 4.507550 6.269346 4.818209 2.483928 4.299834 42 H 6.430137 7.202624 4.541209 5.393565 4.703716 43 H 6.822960 5.581472 6.710638 8.397010 9.424420 44 H 7.420405 8.450143 3.738149 4.859550 7.284232 45 H 8.004274 6.697931 7.545995 9.386065 11.250545 46 H 5.667533 5.041757 4.467380 6.132355 9.610780 47 H 9.768705 8.519800 8.932640 10.857120 13.366706 48 H 7.979901 7.302364 6.555777 8.220098 12.036322 41 42 43 44 45 41 H 0.000000 42 H 6.282651 0.000000 43 H 10.523173 7.721862 0.000000 44 H 6.049213 4.180076 9.338169 0.000000 45 H 11.705656 9.368701 2.237760 10.189067 0.000000 46 H 8.579240 8.106517 4.805174 7.509169 4.301156 47 H 13.282144 11.274016 4.673528 11.382000 2.445528 48 H 10.641266 10.267750 6.334234 9.074674 4.957959 46 47 48 46 H 0.000000 47 H 4.955158 0.000000 48 H 2.466736 4.309315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694373 0.0612052 0.0584283 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 3069.3035226375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.04D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-24775.chk" B after Tr= -0.005472 0.017617 0.002844 Rot= 0.999999 -0.000882 -0.000087 0.000864 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= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3191. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1275 577. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2295. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1476 488. Error on total polarization charges = 0.02262 SCF Done: E(RB3LYP) = -1795.82562584 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0035 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000472786 -0.000138081 0.000018022 2 9 0.000404031 -0.000510808 -0.000157118 3 9 -0.000085167 -0.000090642 0.000055802 4 8 0.000269452 -0.000156864 0.000485393 5 7 0.000713473 0.000878407 -0.001373790 6 7 0.000592734 0.000320565 0.000258045 7 7 0.001611695 -0.001982803 -0.001472086 8 7 -0.001615669 0.001043024 0.001091976 9 7 -0.000675000 -0.000203077 0.000273259 10 6 -0.000177273 0.000009685 0.000198065 11 6 -0.000290928 0.001113548 -0.000897941 12 6 0.000572879 -0.000156314 -0.000428298 13 6 -0.000185719 0.000626506 -0.000117109 14 6 0.000110571 0.000228089 0.000114665 15 6 0.000522799 0.000364696 0.000036066 16 6 0.000410642 0.000056358 0.000122414 17 6 0.000427480 -0.000242749 0.000389056 18 6 -0.000419583 -0.000145727 -0.000965788 19 6 -0.000505455 -0.000070581 -0.000469571 20 6 -0.000437464 -0.000154336 0.000158889 21 6 0.000285002 0.002089594 -0.002171611 22 6 -0.000337991 0.000009813 0.000392452 23 6 0.000222791 0.000126718 0.000036176 24 6 -0.000117683 0.000182755 -0.000564160 25 6 -0.000550933 -0.002784357 0.003426870 26 6 -0.000329455 0.000169183 -0.000560855 27 6 -0.000505649 -0.000569818 0.001207239 28 6 -0.000386606 0.000204250 -0.000736133 29 6 0.000476200 -0.000161009 0.000862310 30 6 0.000082038 -0.000023189 0.000147544 31 6 0.001369251 0.000372279 -0.000516209 32 1 -0.000906408 -0.000156724 0.000690422 33 1 0.000339863 -0.000189645 -0.000153355 34 1 -0.000086426 -0.000045274 0.000098447 35 1 0.000111346 0.000214442 -0.000038984 36 1 0.000039713 0.000007523 0.000030629 37 1 0.000197846 -0.000089521 -0.000051343 38 1 -0.000206156 -0.000306961 0.000392840 39 1 0.000242494 0.000023001 0.000038737 40 1 0.000060218 0.000042682 -0.000108857 41 1 0.000029063 0.000000168 0.000186344 42 1 -0.000304021 0.000263218 -0.000057134 43 1 -0.000218703 0.000050432 -0.000096459 44 1 -0.000062790 -0.000119777 0.000293917 45 1 -0.000014804 -0.000064096 0.000035510 46 1 -0.000526140 -0.000101041 0.000022087 47 1 0.000144961 0.000100889 -0.000266466 48 1 0.000182270 -0.000034431 0.000140089 ------------------------------------------------------------------- Cartesian Forces: Max 0.003426870 RMS 0.000666611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003058928 RMS 0.000554769 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= -5.33D-04 DEPred=-8.16D-04 R= 6.53D-01 TightC=F SS= 1.41D+00 RLast= 3.16D-01 DXNew= 2.5227D-01 9.4797D-01 Trust test= 6.53D-01 RLast= 3.16D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Eigenvalues --- 0.00228 0.00250 0.00284 0.00618 0.00743 Eigenvalues --- 0.00926 0.01106 0.01172 0.01397 0.01571 Eigenvalues --- 0.01595 0.01624 0.01695 0.01697 0.01753 Eigenvalues --- 0.01924 0.02042 0.02053 0.02113 0.02118 Eigenvalues --- 0.02137 0.02141 0.02154 0.02156 0.02160 Eigenvalues --- 0.02186 0.02195 0.02206 0.02227 0.02238 Eigenvalues --- 0.02279 0.02284 0.02287 0.02335 0.02439 Eigenvalues --- 0.02490 0.02519 0.02563 0.03542 0.04626 Eigenvalues --- 0.04824 0.04949 0.05390 0.05456 0.05629 Eigenvalues --- 0.05857 0.06364 0.06893 0.09395 0.12830 Eigenvalues --- 0.14354 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 0.16973 Eigenvalues --- 0.17197 0.18440 0.19172 0.21756 0.22115 Eigenvalues --- 0.22538 0.22804 0.23265 0.23646 0.23866 Eigenvalues --- 0.23947 0.24324 0.24619 0.24819 0.24984 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25364 0.26397 0.27216 0.28180 0.28274 Eigenvalues --- 0.28599 0.30267 0.31568 0.31932 0.34567 Eigenvalues --- 0.34620 0.34738 0.34856 0.34986 0.35085 Eigenvalues --- 0.35297 0.35567 0.35626 0.35636 0.35723 Eigenvalues --- 0.35787 0.35799 0.35842 0.36073 0.36136 Eigenvalues --- 0.36255 0.37244 0.40764 0.41390 0.41859 Eigenvalues --- 0.42206 0.42718 0.43159 0.44973 0.45284 Eigenvalues --- 0.46341 0.46444 0.46649 0.47055 0.47399 Eigenvalues --- 0.47646 0.48022 0.48206 0.48901 0.50610 Eigenvalues --- 0.50907 0.52460 0.52710 0.54137 0.58308 Eigenvalues --- 0.60785 0.65181 1.30015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-3.07204365D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.43431 0.22345 0.34224 Iteration 1 RMS(Cart)= 0.03624579 RMS(Int)= 0.00023721 Iteration 2 RMS(Cart)= 0.00044181 RMS(Int)= 0.00000438 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33177 -0.00025 0.00296 -0.00331 -0.00036 3.33141 R2 3.25215 0.00008 0.00307 -0.00273 0.00034 3.25249 R3 2.57907 0.00004 0.00196 -0.00187 0.00009 2.57916 R4 2.56438 0.00008 -0.00520 0.00510 -0.00011 2.56427 R5 2.68317 -0.00084 -0.00455 0.00328 -0.00127 2.68190 R6 1.84167 -0.00029 -0.00047 0.00035 -0.00012 1.84156 R7 2.57456 -0.00203 -0.00201 -0.00006 -0.00207 2.57248 R8 2.75894 -0.00050 -0.00223 0.00181 -0.00042 2.75851 R9 2.54092 0.00112 0.00345 -0.00214 0.00131 2.54223 R10 2.45291 -0.00053 -0.00310 0.00253 -0.00057 2.45234 R11 2.61636 -0.00129 -0.00227 0.00069 -0.00158 2.61478 R12 2.50068 0.00065 0.00120 -0.00050 0.00070 2.50138 R13 2.50890 -0.00210 -0.00445 0.00235 -0.00210 2.50680 R14 2.56804 -0.00059 -0.00178 0.00091 -0.00087 2.56717 R15 2.18727 -0.00076 -0.00113 0.00077 -0.00036 2.18691 R16 2.97730 -0.00214 -0.00118 -0.00326 -0.00445 2.97285 R17 2.93921 -0.00118 -0.00133 -0.00086 -0.00218 2.93703 R18 2.91968 -0.00055 -0.00120 0.00045 -0.00075 2.91892 R19 2.90955 -0.00026 -0.00062 0.00014 -0.00048 2.90907 R20 2.85931 -0.00065 -0.00143 0.00017 -0.00126 2.85805 R21 2.05981 0.00107 0.00212 -0.00073 0.00138 2.06119 R22 2.05967 0.00026 0.00051 -0.00008 0.00043 2.06010 R23 2.05437 0.00013 0.00063 -0.00022 0.00041 2.05478 R24 2.63780 -0.00035 -0.00104 0.00076 -0.00028 2.63752 R25 2.64567 -0.00063 -0.00075 0.00002 -0.00073 2.64494 R26 2.05826 0.00017 -0.00034 0.00063 0.00028 2.05854 R27 2.06216 -0.00005 0.00028 -0.00034 -0.00006 2.06209 R28 2.06305 0.00014 0.00033 -0.00010 0.00023 2.06328 R29 2.61686 0.00039 0.00004 0.00041 0.00045 2.61730 R30 2.63157 0.00035 -0.00021 0.00061 0.00040 2.63197 R31 2.04279 0.00014 0.00049 -0.00030 0.00019 2.04297 R32 2.59314 0.00060 0.00027 0.00043 0.00070 2.59384 R33 2.78597 -0.00032 -0.00009 -0.00044 -0.00052 2.78545 R34 2.61706 -0.00035 0.00059 -0.00099 -0.00040 2.61666 R35 2.04451 -0.00013 -0.00018 -0.00003 -0.00020 2.04431 R36 2.61551 -0.00021 0.00055 -0.00083 -0.00028 2.61524 R37 2.04564 -0.00018 -0.00016 -0.00013 -0.00029 2.04535 R38 2.03864 -0.00003 0.00039 -0.00042 -0.00003 2.03861 R39 2.03792 -0.00021 -0.00028 -0.00006 -0.00034 2.03758 R40 2.65715 -0.00032 -0.00167 0.00123 -0.00045 2.65670 R41 2.65731 -0.00144 -0.00199 0.00013 -0.00186 2.65545 R42 2.03996 -0.00028 -0.00029 -0.00017 -0.00046 2.03949 R43 2.61766 0.00048 0.00054 0.00005 0.00059 2.61825 R44 2.04531 0.00006 0.00076 -0.00065 0.00011 2.04542 R45 2.62016 0.00067 0.00068 0.00011 0.00079 2.62095 R46 2.04269 0.00042 0.00078 -0.00010 0.00068 2.04337 R47 2.65569 -0.00080 -0.00152 0.00048 -0.00104 2.65466 R48 2.04603 -0.00003 0.00022 -0.00026 -0.00004 2.04599 R49 2.65206 -0.00044 -0.00112 0.00054 -0.00057 2.65149 R50 2.04653 -0.00014 0.00011 -0.00033 -0.00021 2.04632 R51 2.69654 0.00075 0.00224 -0.00115 0.00109 2.69763 A1 1.56041 -0.00057 -0.00218 0.00108 -0.00111 1.55930 A2 1.89250 -0.00084 0.00001 -0.00198 -0.00197 1.89053 A3 2.10573 -0.00101 -0.00188 0.00069 -0.00119 2.10454 A4 1.90539 0.00055 -0.00061 0.00143 0.00081 1.90620 A5 2.27207 0.00045 0.00249 -0.00212 0.00038 2.27244 A6 1.96542 -0.00010 0.00158 -0.00204 -0.00046 1.96496 A7 1.80340 -0.00243 -0.00332 -0.00206 -0.00539 1.79801 A8 1.80538 -0.00253 -0.00338 -0.00318 -0.00656 1.79883 A9 1.87349 0.00028 0.00009 -0.00249 -0.00241 1.87108 A10 1.90491 -0.00069 -0.00151 -0.00057 -0.00207 1.90283 A11 1.92227 0.00022 0.00128 0.00150 0.00278 1.92505 A12 1.92168 -0.00021 0.00041 -0.00187 -0.00147 1.92021 A13 1.90876 -0.00041 -0.00323 0.00445 0.00123 1.90998 A14 1.93186 0.00078 0.00287 -0.00107 0.00180 1.93366 A15 1.95119 0.00038 -0.00252 0.00225 -0.00025 1.95094 A16 1.98682 -0.00064 -0.00313 -0.00075 -0.00387 1.98295 A17 1.85186 -0.00008 0.00082 -0.00003 0.00077 1.85264 A18 1.92337 -0.00000 -0.00151 0.00032 -0.00116 1.92221 A19 1.88343 0.00014 0.00493 -0.00119 0.00373 1.88716 A20 1.86061 0.00024 0.00223 -0.00083 0.00139 1.86201 A21 1.96387 -0.00137 -0.00163 -0.00087 -0.00249 1.96138 A22 1.88409 0.00052 0.00101 0.00060 0.00163 1.88572 A23 1.87115 0.00051 0.00241 -0.00189 0.00051 1.87166 A24 1.89979 -0.00012 -0.00462 0.00287 -0.00174 1.89805 A25 1.94367 0.00061 0.00088 0.00047 0.00135 1.94503 A26 1.89942 -0.00011 0.00216 -0.00127 0.00089 1.90031 A27 2.15357 -0.00036 0.00027 -0.00078 -0.00050 2.15307 A28 2.10811 0.00015 -0.00075 0.00097 0.00023 2.10834 A29 2.02151 0.00021 0.00041 -0.00018 0.00025 2.02175 A30 1.93718 -0.00030 -0.00527 0.00389 -0.00138 1.93580 A31 1.93259 0.00004 0.00040 -0.00009 0.00032 1.93291 A32 1.91226 0.00014 0.00174 -0.00110 0.00065 1.91291 A33 1.89897 0.00010 0.00117 -0.00107 0.00011 1.89908 A34 1.89495 0.00002 0.00087 -0.00108 -0.00021 1.89473 A35 1.88679 0.00001 0.00124 -0.00068 0.00056 1.88735 A36 1.97549 0.00063 0.00063 0.00065 0.00128 1.97678 A37 2.10062 -0.00017 0.00143 -0.00169 -0.00025 2.10037 A38 2.20612 -0.00046 -0.00183 0.00091 -0.00091 2.20521 A39 2.08620 -0.00030 -0.00090 0.00042 -0.00047 2.08573 A40 2.03089 0.00039 0.00092 -0.00030 0.00062 2.03151 A41 2.16609 -0.00009 -0.00003 -0.00012 -0.00015 2.16594 A42 2.13685 -0.00013 -0.00077 0.00053 -0.00024 2.13661 A43 2.06562 -0.00014 -0.00369 0.00317 -0.00052 2.06510 A44 2.08068 0.00028 0.00447 -0.00370 0.00076 2.08145 A45 1.99663 0.00000 -0.00051 0.00049 -0.00002 1.99661 A46 2.08729 -0.00125 -0.00428 0.00135 -0.00293 2.08437 A47 2.19926 0.00125 0.00478 -0.00184 0.00294 2.20220 A48 2.04287 -0.00001 0.00096 -0.00087 0.00009 2.04296 A49 2.11247 0.00003 0.00059 -0.00049 0.00010 2.11257 A50 2.12785 -0.00002 -0.00155 0.00136 -0.00019 2.12766 A51 2.06350 0.00009 0.00175 -0.00146 0.00028 2.06378 A52 2.11847 -0.00002 0.00112 -0.00110 0.00002 2.11850 A53 2.10121 -0.00007 -0.00286 0.00256 -0.00031 2.10091 A54 1.92185 0.00135 0.00260 0.00096 0.00356 1.92541 A55 2.14735 -0.00027 -0.00017 -0.00025 -0.00041 2.14694 A56 2.21395 -0.00108 -0.00242 -0.00074 -0.00316 2.21079 A57 1.92677 0.00003 0.00048 -0.00018 0.00030 1.92707 A58 2.10224 -0.00011 0.00063 -0.00107 -0.00044 2.10180 A59 2.25416 0.00008 -0.00111 0.00126 0.00015 2.25431 A60 2.06612 -0.00009 0.00077 -0.00093 -0.00015 2.06597 A61 2.08150 0.00015 0.00155 -0.00117 0.00038 2.08188 A62 2.13556 -0.00006 -0.00233 0.00210 -0.00022 2.13533 A63 2.11660 0.00130 0.00388 -0.00082 0.00305 2.11966 A64 2.09802 -0.00106 -0.00381 0.00135 -0.00246 2.09555 A65 2.06856 -0.00024 -0.00007 -0.00052 -0.00059 2.06797 A66 1.98872 0.00306 0.00471 0.00287 0.00759 1.99631 A67 2.13016 -0.00140 -0.00182 -0.00150 -0.00332 2.12684 A68 2.16430 -0.00166 -0.00289 -0.00137 -0.00427 2.16004 A69 2.11197 0.00015 0.00009 0.00025 0.00034 2.11231 A70 2.10158 -0.00009 -0.00086 0.00059 -0.00027 2.10131 A71 2.06962 -0.00005 0.00077 -0.00084 -0.00007 2.06955 A72 2.11246 -0.00002 -0.00128 0.00110 -0.00018 2.11228 A73 2.08119 -0.00033 -0.00329 0.00207 -0.00122 2.07997 A74 2.08953 0.00035 0.00457 -0.00317 0.00140 2.09093 A75 2.09110 0.00032 0.00158 -0.00074 0.00084 2.09194 A76 2.09561 0.00016 0.00186 -0.00107 0.00079 2.09640 A77 2.09647 -0.00048 -0.00344 0.00182 -0.00163 2.09484 A78 2.09029 0.00058 0.00287 -0.00139 0.00148 2.09177 A79 2.09739 -0.00010 0.00039 -0.00040 -0.00001 2.09738 A80 2.09551 -0.00048 -0.00326 0.00179 -0.00147 2.09404 A81 2.09199 -0.00079 -0.00320 0.00130 -0.00189 2.09010 A82 2.09532 0.00032 0.00092 -0.00014 0.00078 2.09610 A83 2.09588 0.00046 0.00227 -0.00116 0.00111 2.09699 A84 3.14101 0.00005 0.00014 0.00052 0.00066 3.14167 A85 3.14091 0.00001 -0.00002 0.00054 0.00052 3.14143 D1 0.00853 0.00004 -0.00017 0.00143 0.00126 0.00979 D2 3.10616 0.00009 0.00587 -0.00169 0.00417 3.11032 D3 -0.00399 -0.00009 -0.00081 -0.00219 -0.00300 -0.00699 D4 3.13277 -0.00005 -0.00031 -0.00129 -0.00160 3.13116 D5 -2.76733 0.00009 0.00872 -0.00190 0.00682 -2.76051 D6 -0.68492 -0.00038 0.00843 -0.00587 0.00256 -0.68236 D7 1.43928 0.00029 0.01184 -0.00662 0.00522 1.44450 D8 3.13812 0.00006 -0.00147 0.00251 0.00103 3.13915 D9 -0.00596 0.00019 0.00160 0.00380 0.00540 -0.00056 D10 -1.02836 0.00055 0.00328 0.00965 0.01293 -1.01543 D11 1.06835 -0.00010 -0.00278 0.01309 0.01031 1.07865 D12 3.11207 0.00031 0.00154 0.01092 0.01246 3.12453 D13 2.11631 0.00039 -0.00052 0.00804 0.00752 2.12383 D14 -2.07017 -0.00025 -0.00658 0.01148 0.00490 -2.06527 D15 -0.02644 0.00015 -0.00226 0.00931 0.00705 -0.01939 D16 0.00188 -0.00016 -0.00132 -0.00394 -0.00527 -0.00339 D17 -3.13149 -0.00014 -0.00319 -0.00080 -0.00399 -3.13548 D18 3.14067 -0.00002 0.00214 -0.00247 -0.00034 3.14033 D19 0.00730 0.00000 0.00027 0.00066 0.00093 0.00823 D20 -0.01057 0.00003 0.00109 -0.00023 0.00086 -0.00971 D21 -3.10503 -0.00004 -0.00546 0.00320 -0.00227 -3.10730 D22 0.00756 -0.00011 -0.00178 -0.00154 -0.00332 0.00424 D23 -3.13354 -0.00002 -0.00036 0.00010 -0.00025 -3.13379 D24 0.00825 -0.00013 -0.00137 -0.00250 -0.00388 0.00437 D25 -3.13692 -0.00009 -0.00205 -0.00019 -0.00224 -3.13916 D26 0.00297 0.00007 0.00044 0.00224 0.00268 0.00565 D27 3.13594 0.00005 0.00240 -0.00103 0.00137 3.13731 D28 -0.00722 0.00004 0.00062 0.00023 0.00086 -0.00636 D29 3.13803 -0.00000 0.00130 -0.00213 -0.00082 3.13721 D30 -0.95534 0.00003 0.03050 -0.00002 0.03050 -0.92485 D31 1.23818 -0.00017 0.02392 0.00168 0.02560 1.26378 D32 -3.00438 -0.00029 0.02544 0.00023 0.02568 -2.97870 D33 -3.02696 0.00081 0.03203 0.00317 0.03520 -2.99176 D34 -0.83344 0.00060 0.02544 0.00487 0.03030 -0.80314 D35 1.20719 0.00048 0.02697 0.00342 0.03038 1.23757 D36 1.12991 0.00023 0.03029 0.00281 0.03311 1.16302 D37 -2.95976 0.00002 0.02371 0.00451 0.02821 -2.93155 D38 -0.91913 -0.00009 0.02523 0.00306 0.02829 -0.89084 D39 1.13909 -0.00006 -0.00790 0.01502 0.00712 1.14621 D40 -0.94852 0.00024 -0.00508 0.01289 0.00781 -0.94070 D41 -3.04262 0.00007 -0.00531 0.01232 0.00700 -3.03562 D42 -3.09184 -0.00024 -0.00844 0.01057 0.00213 -3.08971 D43 1.10374 0.00005 -0.00562 0.00844 0.00282 1.10656 D44 -0.99037 -0.00012 -0.00585 0.00786 0.00201 -0.98836 D45 -0.97930 -0.00038 -0.01034 0.01421 0.00387 -0.97543 D46 -3.06691 -0.00009 -0.00752 0.01208 0.00456 -3.06234 D47 1.12217 -0.00025 -0.00775 0.01150 0.00375 1.12593 D48 -3.08020 -0.00037 -0.02522 -0.00796 -0.03318 -3.11338 D49 0.06353 -0.00009 -0.01662 -0.01078 -0.02740 0.03614 D50 1.14809 -0.00060 -0.02415 -0.00847 -0.03263 1.11546 D51 -1.99136 -0.00032 -0.01555 -0.01130 -0.02684 -2.01821 D52 -0.97209 -0.00058 -0.02438 -0.00838 -0.03276 -1.00486 D53 2.17164 -0.00030 -0.01578 -0.01120 -0.02698 2.14466 D54 1.13904 -0.00029 -0.00484 -0.00612 -0.01097 1.12807 D55 -0.97199 -0.00024 -0.00307 -0.00732 -0.01039 -0.98239 D56 -3.05159 -0.00036 -0.00596 -0.00573 -0.01169 -3.06328 D57 -1.08895 0.00027 0.00237 -0.00712 -0.00475 -1.09370 D58 3.08320 0.00032 0.00414 -0.00831 -0.00417 3.07903 D59 1.00361 0.00020 0.00125 -0.00672 -0.00547 0.99814 D60 -3.11418 -0.00009 -0.00228 -0.00562 -0.00790 -3.12209 D61 1.05797 -0.00004 -0.00051 -0.00682 -0.00733 1.05064 D62 -1.02162 -0.00016 -0.00340 -0.00523 -0.00862 -1.03024 D63 1.92852 -0.00018 -0.00167 -0.00109 -0.00275 1.92577 D64 -1.26328 -0.00009 0.00529 -0.00467 0.00062 -1.26266 D65 -2.14650 -0.00018 -0.00867 0.00161 -0.00706 -2.15356 D66 0.94488 -0.00009 -0.00171 -0.00197 -0.00368 0.94120 D67 -0.10702 0.00012 -0.00235 -0.00010 -0.00245 -0.10947 D68 2.98436 0.00021 0.00461 -0.00368 0.00092 2.98528 D69 0.00728 -0.00024 0.00126 -0.00230 -0.00104 0.00624 D70 -3.13863 0.00012 0.00474 -0.00200 0.00274 -3.13590 D71 -3.13635 -0.00051 -0.00696 0.00040 -0.00656 3.14027 D72 0.00092 -0.00015 -0.00348 0.00069 -0.00278 -0.00187 D73 3.13799 -0.00007 -0.00424 0.00233 -0.00191 3.13608 D74 0.00528 -0.00013 -0.00504 0.00319 -0.00185 0.00343 D75 -0.00162 0.00019 0.00374 -0.00029 0.00346 0.00184 D76 -3.13433 0.00013 0.00294 0.00057 0.00352 -3.13081 D77 3.13781 0.00036 0.00443 -0.00030 0.00414 -3.14124 D78 -0.00192 0.00028 0.00350 -0.00043 0.00307 0.00115 D79 0.00042 0.00001 0.00105 -0.00058 0.00047 0.00089 D80 -3.13932 -0.00006 0.00011 -0.00071 -0.00060 -3.13992 D81 0.00097 -0.00010 -0.00165 -0.00019 -0.00184 -0.00087 D82 -3.13870 -0.00007 -0.00184 0.00086 -0.00099 -3.13969 D83 3.13360 -0.00004 -0.00088 -0.00103 -0.00191 3.13169 D84 -0.00607 -0.00001 -0.00107 0.00002 -0.00105 -0.00712 D85 -0.00092 0.00013 0.00162 0.00257 0.00420 0.00328 D86 -3.13713 0.00008 0.00106 0.00158 0.00264 -3.13448 D87 3.14014 0.00004 0.00007 0.00081 0.00088 3.14103 D88 0.00393 -0.00001 -0.00050 -0.00018 -0.00067 0.00326 D89 -3.02377 -0.00005 0.00152 -0.00385 -0.00233 -3.02610 D90 0.11977 -0.00008 0.00125 -0.00447 -0.00322 0.11655 D91 0.11838 0.00004 0.00314 -0.00200 0.00113 0.11951 D92 -3.02127 0.00001 0.00287 -0.00262 0.00025 -3.02102 D93 -3.14069 -0.00004 -0.00046 -0.00042 -0.00089 -3.14157 D94 -0.00115 0.00009 0.00132 0.00005 0.00137 0.00022 D95 -0.00097 0.00004 0.00049 -0.00029 0.00019 -0.00078 D96 3.13856 0.00017 0.00227 0.00018 0.00245 3.14101 D97 3.14001 0.00008 0.00077 0.00079 0.00157 3.14158 D98 0.00049 -0.00005 -0.00103 0.00032 -0.00071 -0.00021 D99 -0.00348 0.00005 0.00097 -0.00025 0.00072 -0.00276 D100 3.14018 -0.00008 -0.00083 -0.00072 -0.00155 3.13863 D101 -3.13539 -0.00002 0.00023 -0.00073 -0.00050 -3.13589 D102 0.01253 0.00001 0.00149 -0.00139 0.00010 0.01263 D103 0.00429 0.00001 0.00049 -0.00011 0.00037 0.00466 D104 -3.13098 0.00003 0.00175 -0.00078 0.00098 -3.13001 D105 3.13672 0.00001 -0.00049 0.00079 0.00030 3.13703 D106 -0.00323 0.00001 -0.00098 0.00125 0.00027 -0.00297 D107 -0.00297 -0.00002 -0.00075 0.00019 -0.00056 -0.00354 D108 3.14026 -0.00002 -0.00125 0.00065 -0.00060 3.13966 D109 -0.00262 -0.00000 0.00002 -0.00008 -0.00006 -0.00268 D110 -3.14079 0.00001 0.00052 -0.00016 0.00036 -3.14044 D111 3.13276 -0.00002 -0.00123 0.00058 -0.00066 3.13211 D112 -0.00541 -0.00001 -0.00072 0.00049 -0.00023 -0.00565 D113 0.00002 0.00002 0.00050 -0.00007 0.00044 0.00046 D114 -3.13956 -0.00001 -0.00009 -0.00012 -0.00021 -3.13977 D115 3.13997 0.00002 0.00100 -0.00052 0.00047 3.14044 D116 0.00039 -0.00001 0.00041 -0.00058 -0.00018 0.00021 D117 -0.00043 -0.00000 -0.00027 0.00020 -0.00007 -0.00050 D118 3.14102 0.00002 0.00036 0.00024 0.00061 -3.14156 D119 3.13775 -0.00002 -0.00077 0.00028 -0.00049 3.13726 D120 -0.00399 0.00001 -0.00013 0.00032 0.00019 -0.00380 D121 0.00172 -0.00001 0.00001 -0.00013 -0.00011 0.00160 D122 -3.13973 -0.00003 -0.00062 -0.00017 -0.00079 -3.14052 D123 3.14129 0.00002 0.00061 -0.00007 0.00053 -3.14136 D124 -0.00015 -0.00000 -0.00003 -0.00011 -0.00014 -0.00029 Item Value Threshold Converged? Maximum Force 0.003059 0.000450 NO RMS Force 0.000555 0.000300 NO Maximum Displacement 0.142578 0.001800 NO RMS Displacement 0.036209 0.001200 NO Predicted change in Energy=-1.553825D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756696 -1.690340 2.560500 2 9 0 -3.580589 -1.157924 1.749332 3 9 0 -7.062601 -1.204304 -1.394566 4 8 0 -0.921099 0.293361 -1.309035 5 7 0 -2.147162 2.084287 0.700337 6 7 0 1.563531 -1.007875 0.219103 7 7 0 -1.831277 2.810669 -0.406786 8 7 0 -3.472221 3.830745 0.754630 9 7 0 8.722223 0.908665 -1.613497 10 6 0 -1.589468 -0.201424 -0.158990 11 6 0 -0.886666 -1.550115 0.243443 12 6 0 -1.451956 0.834229 0.991695 13 6 0 -3.076308 -0.472027 -0.478293 14 6 0 -0.811809 -2.530762 -0.940840 15 6 0 0.485764 -1.360633 0.850024 16 6 0 -3.992887 -0.933377 0.467785 17 6 0 -3.580694 -0.269452 -1.768083 18 6 0 2.672296 -0.962334 1.045626 19 6 0 -5.327219 -1.187162 0.196813 20 6 0 -4.913298 -0.508740 -2.094801 21 6 0 -3.128498 2.709841 1.375225 22 6 0 2.419893 -1.299653 2.351975 23 6 0 -5.760050 -0.964316 -1.099458 24 6 0 3.977519 -0.568511 0.485307 25 6 0 -2.654529 3.844346 -0.330120 26 6 0 5.155320 -0.639337 1.249657 27 6 0 4.065032 -0.108683 -0.839642 28 6 0 6.376668 -0.260554 0.716276 29 6 0 5.281970 0.272099 -1.385250 30 6 0 6.448587 0.199554 -0.609072 31 6 0 7.704307 0.591090 -1.163779 32 1 0 -1.511548 -1.998878 1.016640 33 1 0 -0.395260 1.060922 1.134695 34 1 0 -1.858464 0.449116 1.923763 35 1 0 -0.179762 -2.134348 -1.734579 36 1 0 -1.806323 -2.723810 -1.346326 37 1 0 -0.391882 -3.480626 -0.603886 38 1 0 -1.085581 1.251938 -1.370208 39 1 0 -2.902746 0.077901 -2.535220 40 1 0 -5.995508 -1.542916 0.969552 41 1 0 -5.285148 -0.347980 -3.098481 42 1 0 -3.545716 2.328106 2.293912 43 1 0 3.098834 -1.337901 3.188741 44 1 0 -2.660215 4.624600 -1.075749 45 1 0 5.125188 -0.999111 2.270061 46 1 0 3.166297 -0.051451 -1.438157 47 1 0 7.274728 -0.322122 1.317869 48 1 0 5.333228 0.626013 -2.407361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444491 0.000000 3 F 8.776114 4.691551 0.000000 4 O 4.660833 4.304965 6.322054 0.000000 5 N 5.112769 3.696895 6.274152 2.957740 0.000000 6 N 2.568828 5.368993 8.777965 3.194026 4.854101 7 N 5.980090 4.843415 6.668019 2.824769 1.361300 8 N 7.185212 5.088024 6.546876 4.824937 2.192907 9 N 9.360913 12.920472 15.927123 9.667728 11.174948 10 C 3.888056 2.919101 5.699790 1.419201 2.504784 11 C 2.844126 3.111067 6.398815 2.410348 3.873820 12 C 3.703072 3.012269 6.428779 2.422335 1.459742 13 C 5.040880 2.384757 4.155276 2.433286 2.964325 14 C 3.927581 4.097298 6.406072 2.850119 5.076938 15 C 1.762906 4.169540 7.876575 3.062106 4.338454 16 C 5.245092 1.364835 3.600680 3.754711 3.545007 17 C 6.290350 3.627890 3.624519 2.756979 3.699756 18 C 2.548403 6.295397 10.038989 4.475900 5.712119 19 C 6.546314 2.337068 2.354640 4.886044 4.590063 20 C 7.430803 4.120062 2.365088 4.147101 4.710424 21 C 5.988422 3.912026 6.202374 4.232876 1.345292 22 C 1.721145 6.032333 10.196242 5.206045 5.919202 23 C 7.509354 3.592095 1.356953 5.004111 5.058281 24 C 3.992320 7.685711 11.217058 5.287621 6.677971 25 C 7.115117 5.495854 6.786238 4.070940 2.101683 26 C 4.708588 8.765541 12.513540 6.658806 7.813202 27 C 5.000768 8.139975 11.195201 5.024287 6.765501 28 C 6.085190 10.050843 13.636725 7.593820 8.840488 29 C 6.316503 9.508708 12.432550 6.203574 7.926267 30 C 6.783473 10.391785 13.606617 7.403446 8.896835 31 C 8.206367 11.785335 14.877441 8.631764 10.136864 32 H 2.761092 2.350526 6.104052 3.318396 4.144429 33 H 3.305959 3.930315 7.482102 2.614856 2.074874 34 H 3.438279 2.361931 6.389691 3.369554 2.062499 35 H 4.418348 4.965548 6.953709 2.573798 5.253224 36 H 4.785438 3.896552 5.471717 3.144572 5.236678 37 H 3.812833 4.593521 7.092624 3.875601 5.979153 38 H 5.244183 4.665194 6.462081 0.974509 2.471218 39 H 6.518018 4.510446 4.499948 2.340274 3.881408 40 H 6.938668 2.566732 2.615797 5.857773 5.295172 41 H 8.386290 5.202194 2.606906 4.760080 5.494897 42 H 5.893193 3.528483 6.200909 4.900003 2.134217 43 H 2.450410 6.835128 11.148062 6.249068 6.739732 44 H 8.048357 6.501211 7.311550 4.673177 3.141798 45 H 4.432367 8.722782 12.728464 7.144088 8.053475 46 H 4.947868 7.543530 10.293752 4.103946 6.112887 47 H 6.775020 10.895992 14.618295 8.628501 9.743930 48 H 7.140712 9.995832 12.571093 6.358740 8.230467 6 7 8 9 10 6 N 0.000000 7 N 5.147595 0.000000 8 N 7.004129 2.254360 0.000000 9 N 7.634031 10.791206 12.761310 0.000000 10 C 3.276388 3.031927 4.542890 10.472767 0.000000 11 C 2.509598 4.509049 5.991666 10.090816 1.573166 12 C 3.617099 2.450704 3.621709 10.502689 1.554208 13 C 4.722457 3.511597 4.493405 11.933162 1.544628 14 C 3.050720 5.464011 7.100787 10.157750 2.577180 15 C 1.297722 4.934371 6.528793 8.891452 2.582336 16 C 5.562479 4.410818 4.801065 13.015332 2.589406 17 C 5.563922 3.794830 4.815335 12.360163 2.561013 18 C 1.383681 6.052043 7.798293 6.868274 4.493631 19 C 6.893118 5.344960 5.378807 14.319795 3.881889 20 C 6.895839 4.833914 5.387679 13.717439 3.858711 21 C 6.096979 2.206471 1.326540 12.353796 3.632890 22 C 2.316815 6.525178 7.974302 7.766660 4.856544 23 C 7.441461 5.492319 5.627114 14.611931 4.342838 24 C 2.468044 6.779144 8.655900 5.394372 5.616156 25 C 6.452730 1.323673 1.358487 11.819297 4.187111 26 C 3.754838 7.966108 9.729395 4.828743 6.904217 27 C 2.861292 6.593666 8.652801 4.829419 5.696073 28 C 4.896117 8.835386 10.664934 3.506643 8.014294 29 C 4.247243 7.615774 9.689113 3.506088 6.996041 30 C 5.099758 8.684180 10.652120 2.584788 8.060625 31 C 6.494473 9.819721 11.793660 1.157262 9.381467 32 H 3.327801 5.025944 6.156086 10.959083 2.149191 33 H 2.992506 2.738598 4.157409 9.523878 2.166396 34 H 4.091299 3.318001 3.925111 11.165766 2.198504 35 H 2.850419 5.379938 7.253880 9.408503 2.864602 36 H 4.092788 5.613717 7.081767 11.140760 2.796287 37 H 3.258136 6.456865 8.049236 10.166224 3.519277 38 H 3.827592 1.978354 4.106242 9.816825 1.957859 39 H 5.358436 3.625783 5.023072 11.691007 2.729321 40 H 7.615019 6.179712 5.940489 15.142457 4.741983 41 H 7.638470 5.399214 5.966147 14.141809 4.724419 42 H 6.444998 3.235111 2.152374 12.953185 4.030157 43 H 3.359288 7.378647 8.707385 7.728587 5.871886 44 H 7.158313 2.103567 2.154029 11.985711 5.027669 45 H 4.109976 8.370922 9.976947 5.626748 7.184928 46 H 2.496021 5.850744 7.996854 5.641000 4.927074 47 H 5.856220 9.783054 11.535183 3.493278 8.987194 48 H 4.876322 7.752751 9.889611 3.492192 7.325540 11 12 13 14 15 11 C 0.000000 12 C 2.562134 0.000000 13 C 2.545135 2.550626 0.000000 14 C 1.539414 3.932892 3.095205 0.000000 15 C 1.512417 2.931253 3.904152 2.502017 0.000000 16 C 3.174792 3.139306 1.395716 3.828200 4.515192 17 C 3.597794 3.655955 1.399642 3.669412 4.957947 18 C 3.695293 4.498889 5.967343 4.306390 2.231104 19 C 4.455606 4.442468 2.456376 4.846488 5.852140 20 C 4.771332 4.828137 2.447238 4.716186 6.208670 21 C 4.945095 2.544761 3.682735 6.180220 5.468773 22 C 3.929627 4.625476 6.237276 4.775160 2.449577 23 C 5.088853 5.115405 2.798333 5.192688 6.554978 24 C 4.968132 5.630568 7.119994 5.368610 3.599004 25 C 5.705657 3.500597 4.339462 6.664128 6.192414 26 C 6.192542 6.774513 8.412699 6.631922 4.741807 27 C 5.269734 5.888975 7.159701 5.446125 4.151326 28 C 7.392060 7.909599 9.530503 7.718424 5.994232 29 C 6.635147 7.163213 8.440208 6.722177 5.537677 30 C 7.589075 8.086028 9.549437 7.763893 6.333910 31 C 8.964922 9.409693 10.854574 9.073030 7.744159 32 H 1.090734 2.833844 2.648505 2.145754 2.103418 33 H 2.802378 1.090158 3.484205 4.169118 2.592522 34 H 2.786537 1.087342 2.846317 4.263930 3.150160 35 H 2.180278 4.226523 3.568129 1.089334 2.778801 36 H 2.179609 4.272184 2.727063 1.091213 3.454832 37 H 2.165560 4.720976 4.034054 1.091842 2.716337 38 H 3.239589 2.426375 2.780389 3.816822 3.771483 39 H 3.799471 3.887924 2.136234 3.703942 5.001126 40 H 5.160190 5.127883 3.429984 5.612145 6.484936 41 H 5.653337 5.728919 3.429248 5.425008 7.065379 42 H 5.129871 2.882928 3.968150 6.445655 5.651941 43 H 4.960244 5.500440 7.233896 5.811151 3.506885 44 H 6.558418 4.483428 5.148368 7.391482 7.030562 45 H 6.368137 6.946523 8.665784 6.921255 4.865333 46 H 4.636840 5.293096 6.329956 4.713771 3.759654 47 H 8.322903 8.809004 10.506790 8.681701 6.883853 48 H 7.102772 7.591814 8.697545 7.062392 6.168892 16 17 18 19 20 16 C 0.000000 17 C 2.368502 0.000000 18 C 6.690247 6.891802 0.000000 19 C 1.385018 2.784485 8.047563 0.000000 20 C 2.755779 1.392780 8.222485 2.425507 0.000000 21 C 3.852746 4.354429 6.873334 4.627057 5.058246 22 C 6.693883 7.351410 1.372603 8.042084 8.612493 23 C 2.362218 2.383167 8.700911 1.384675 1.383924 24 C 7.978772 7.892641 1.473994 9.329743 9.257816 25 C 5.025385 4.455205 7.305609 5.721626 5.212053 26 C 9.186265 9.249947 2.512242 10.549512 10.610349 27 C 8.204848 7.703569 2.494527 9.510611 9.074462 28 C 10.394331 10.262611 3.784619 11.751996 11.637314 29 C 9.534667 8.887444 3.774040 10.825307 10.249715 30 C 10.557818 10.106916 4.283501 11.884529 11.480483 31 C 11.908414 11.333886 5.711018 13.222483 12.699621 32 H 2.755645 3.876463 4.310431 3.986270 4.844944 33 H 4.167123 4.510322 3.675786 5.500702 5.771148 34 H 2.930344 4.136682 4.826086 4.206189 5.137933 35 H 4.564281 3.878827 4.151793 5.578867 5.017840 36 H 3.358230 3.057802 5.374221 4.139961 3.888450 37 H 4.539184 4.672849 4.295564 5.500786 5.612320 38 H 4.075076 2.949326 4.986070 5.137729 4.275095 39 H 3.350989 1.081096 6.707134 3.865548 2.140195 40 H 2.152627 3.866223 8.687560 1.081802 3.410419 41 H 3.838083 2.163628 8.992884 3.400729 1.082354 42 H 3.764569 4.821652 7.144851 4.464156 5.401739 43 H 7.606559 8.386166 2.217189 8.942746 9.633149 44 H 5.920271 5.027758 8.009353 6.519885 5.697897 45 H 9.294719 9.624520 2.741764 10.657698 10.957357 46 H 7.460853 6.758570 2.691268 8.723691 8.119123 47 H 11.316158 11.285658 4.654715 12.681251 12.658164 48 H 9.883045 8.981567 4.639668 11.122700 10.313905 21 22 23 24 25 21 C 0.000000 22 C 6.914819 0.000000 23 C 5.152529 8.884611 0.000000 24 C 7.876231 2.538743 9.873621 0.000000 25 C 2.102368 7.707406 5.775758 8.007639 0.000000 26 C 8.936128 3.022198 11.170016 1.405867 9.142912 27 C 8.037199 3.783029 9.865690 1.405201 7.812717 28 C 9.980262 4.405827 12.291953 2.429836 9.975353 29 C 9.181437 4.962735 11.114703 2.430474 8.767113 30 C 10.097501 5.219751 12.273789 2.809585 9.809640 31 C 11.326310 6.622723 13.554052 4.237111 10.889634 32 H 4.991507 4.210494 4.857774 5.697202 6.104379 33 H 3.201152 3.870293 6.154186 4.711470 3.872651 34 H 2.650426 4.641755 5.134202 6.096180 4.152264 35 H 6.467773 4.914758 5.736896 4.966158 6.621311 36 H 6.219288 5.793664 4.334596 6.438402 6.700210 37 H 7.051796 4.625995 5.949340 5.362687 7.671359 38 H 3.719730 5.714334 5.180323 5.691393 3.203741 39 H 4.719074 7.356141 3.363304 7.541849 4.371521 40 H 5.144926 8.531661 2.161255 10.032209 6.471004 41 H 5.832277 9.485821 2.145109 9.934242 5.670942 42 H 1.078786 6.982299 5.220947 8.261992 3.158915 43 H 7.645437 1.078240 9.849266 2.944928 8.505248 44 H 3.145292 8.523705 6.391050 8.571162 1.079254 45 H 9.092876 2.723171 11.394880 2.165157 9.525965 46 H 7.427267 4.059585 8.979294 2.150616 7.091332 47 H 10.836198 5.059088 13.272578 3.409613 10.893368 48 H 9.500057 5.903134 11.282756 3.410625 8.858716 26 27 28 29 30 26 C 0.000000 27 C 2.415676 0.000000 28 C 1.385519 2.790629 0.000000 29 C 2.790966 1.386947 2.428681 0.000000 30 C 2.414778 2.414438 1.404785 1.403107 0.000000 31 C 3.719672 3.720090 2.454084 2.453267 1.427526 32 H 6.808066 6.173885 8.083065 7.555018 8.416637 33 H 5.806293 5.015992 6.912336 6.261254 7.114838 34 H 7.129678 6.560133 8.353386 7.871893 8.688189 35 H 6.293156 4.787745 7.246004 5.978590 7.116802 36 H 7.716775 6.447358 8.791092 7.695511 8.788238 37 H 6.502307 5.593716 7.610845 6.847341 7.767610 38 H 7.027763 5.353653 7.894695 6.442517 7.645295 39 H 8.931526 7.173543 9.838410 8.267389 9.548418 40 H 11.190884 10.322048 12.441035 11.662800 12.664271 41 H 11.313468 9.622134 12.270206 10.723043 12.007393 42 H 9.252254 8.583739 10.375153 9.782200 10.622813 43 H 2.911558 4.321155 4.244756 5.317854 5.292258 44 H 9.705624 8.227312 10.427912 9.061919 10.137510 45 H 1.082390 3.403975 2.127420 3.873222 3.387859 46 H 3.395021 1.081305 3.871923 2.140924 3.394674 47 H 2.144101 3.873314 1.082690 3.410430 2.160500 48 H 3.873828 2.146123 3.410554 1.082864 2.158642 31 32 33 34 35 31 C 0.000000 32 H 9.818051 0.000000 33 H 8.432479 3.259204 0.000000 34 H 10.049858 2.633609 1.771412 0.000000 35 H 8.361361 3.059610 4.299874 4.782864 0.000000 36 H 10.073428 2.489182 4.740333 4.556715 1.773107 37 H 9.079681 2.464819 4.862955 4.897218 1.770855 38 H 8.817112 4.055404 2.605296 3.477372 3.524231 39 H 10.707651 4.343289 4.552153 4.594655 3.598571 40 H 14.028186 4.507330 6.178190 4.689760 6.440887 41 H 13.166277 5.822348 6.619349 6.131921 5.578199 42 H 11.896885 4.948945 3.588163 2.552339 6.889984 43 H 6.623882 5.139117 4.709793 5.419261 5.968466 44 H 11.122062 7.040454 4.766118 5.203320 7.229805 45 H 4.579503 6.827654 6.000678 7.140636 6.743026 46 H 4.591478 5.630341 4.532288 6.066407 3.952523 47 H 2.679006 8.949910 7.795838 9.185701 8.256575 48 H 2.677635 8.091031 6.749139 8.397044 6.202038 36 37 38 39 40 36 H 0.000000 37 H 1.767662 0.000000 38 H 4.040621 4.844134 0.000000 39 H 3.234996 4.764200 2.457175 0.000000 40 H 4.930220 6.134416 6.114988 4.947287 0.000000 41 H 4.562547 6.323015 4.814875 2.484849 4.298997 42 H 6.465190 7.217013 4.542706 5.366317 4.768672 43 H 6.822619 5.582148 6.708249 8.413512 9.363433 44 H 7.402802 8.429868 3.733768 4.781355 7.303813 45 H 8.006165 6.697428 7.542707 9.417983 11.209680 46 H 5.645962 5.011576 4.447686 6.168757 9.589589 47 H 9.763787 8.511533 8.921782 10.889780 13.330823 48 H 7.957405 7.272818 6.532119 8.255183 12.018654 41 42 43 44 45 41 H 0.000000 42 H 6.266176 0.000000 43 H 10.526169 7.641359 0.000000 44 H 5.975639 4.172841 9.322228 0.000000 45 H 11.731168 9.287385 2.250525 10.170205 0.000000 46 H 8.618093 8.040010 4.802883 7.479642 4.299557 47 H 13.313726 11.182950 4.687223 11.353527 2.446529 48 H 10.685327 10.189933 6.337652 9.036427 4.956065 46 47 48 46 H 0.000000 47 H 4.954609 0.000000 48 H 2.468583 4.306475 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2706498 0.0615267 0.0585425 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 3072.2946153677 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-24775.chk" B after Tr= -0.002863 -0.004175 0.003555 Rot= 1.000000 0.000090 -0.000015 -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= 42933267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1644 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3184 596. Error on total polarization charges = 0.02259 SCF Done: E(RB3LYP) = -1795.82577909 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000227279 0.000111578 -0.000190055 2 9 0.000185964 0.000163148 -0.000070287 3 9 -0.000130650 -0.000031871 0.000010964 4 8 0.000080636 0.000312680 0.000008945 5 7 -0.000175121 -0.000180218 -0.000241783 6 7 0.000238667 0.000010309 0.000168972 7 7 0.000249577 -0.000046506 0.000205154 8 7 0.000028682 -0.000131302 -0.000161242 9 7 -0.000333892 -0.000093323 0.000160693 10 6 0.000080782 -0.000260460 0.000354468 11 6 -0.000085912 0.000253165 -0.000391975 12 6 -0.000241571 0.000009677 -0.000168293 13 6 0.000106423 0.000112397 -0.000374462 14 6 0.000028948 0.000103360 0.000046915 15 6 0.000204610 -0.000139197 0.000163871 16 6 0.000208161 -0.000053410 0.000257658 17 6 0.000269394 -0.000037416 0.000259264 18 6 -0.000161345 0.000186023 -0.000264534 19 6 -0.000207141 0.000006786 -0.000172254 20 6 -0.000271803 -0.000093628 0.000042863 21 6 0.000498455 0.000343830 -0.000022859 22 6 0.000029134 -0.000142727 0.000138487 23 6 0.000272734 0.000079648 -0.000016392 24 6 0.000035920 0.000038228 -0.000172179 25 6 -0.000261726 -0.000046350 0.000078386 26 6 -0.000108479 0.000093017 -0.000251314 27 6 -0.000177177 -0.000171972 0.000349832 28 6 -0.000237027 0.000046936 -0.000251455 29 6 0.000184000 -0.000077797 0.000357003 30 6 0.000020021 0.000000545 0.000039565 31 6 0.000592815 0.000161754 -0.000277902 32 1 -0.000108164 -0.000147804 0.000126035 33 1 0.000039391 -0.000056370 -0.000002476 34 1 -0.000152352 -0.000172933 0.000161851 35 1 -0.000026442 0.000069797 0.000099209 36 1 -0.000137314 0.000041122 -0.000037140 37 1 0.000033053 -0.000056026 -0.000011527 38 1 -0.000289679 -0.000177232 -0.000001129 39 1 0.000106251 -0.000012396 -0.000016869 40 1 0.000028455 0.000006619 -0.000034811 41 1 0.000017097 0.000004228 0.000071201 42 1 -0.000106099 -0.000044654 0.000020116 43 1 -0.000014940 -0.000001980 -0.000045112 44 1 -0.000016895 0.000062578 0.000019594 45 1 -0.000031960 -0.000042551 0.000070810 46 1 -0.000164437 -0.000037957 0.000023640 47 1 0.000064711 0.000037926 -0.000085300 48 1 0.000063524 0.000000729 0.000025855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000592815 RMS 0.000168887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000578649 RMS 0.000131904 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= -1.53D-04 DEPred=-1.55D-04 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 4.2426D-01 3.7644D-01 Trust test= 9.86D-01 RLast= 1.25D-01 DXMaxT set to 3.76D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00237 0.00250 0.00339 0.00617 0.00763 Eigenvalues --- 0.00918 0.01104 0.01173 0.01408 0.01573 Eigenvalues --- 0.01583 0.01643 0.01696 0.01697 0.01753 Eigenvalues --- 0.01925 0.02042 0.02053 0.02113 0.02118 Eigenvalues --- 0.02134 0.02142 0.02154 0.02156 0.02161 Eigenvalues --- 0.02186 0.02195 0.02227 0.02237 0.02266 Eigenvalues --- 0.02279 0.02284 0.02289 0.02352 0.02449 Eigenvalues --- 0.02492 0.02526 0.02630 0.03565 0.04622 Eigenvalues --- 0.04822 0.04947 0.05391 0.05467 0.05629 Eigenvalues --- 0.05855 0.06578 0.06884 0.09406 0.12833 Eigenvalues --- 0.14722 0.15943 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 0.17001 Eigenvalues --- 0.17109 0.18495 0.19097 0.21917 0.22210 Eigenvalues --- 0.22570 0.22780 0.23144 0.23647 0.23865 Eigenvalues --- 0.23954 0.24102 0.24672 0.24740 0.24895 Eigenvalues --- 0.24986 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25410 0.26359 0.27232 0.27353 0.28231 Eigenvalues --- 0.28599 0.29349 0.31377 0.32005 0.34563 Eigenvalues --- 0.34621 0.34682 0.34753 0.34962 0.35136 Eigenvalues --- 0.35237 0.35582 0.35619 0.35636 0.35716 Eigenvalues --- 0.35756 0.35792 0.35802 0.36079 0.36143 Eigenvalues --- 0.36233 0.37261 0.40818 0.41394 0.41925 Eigenvalues --- 0.42231 0.42719 0.43214 0.44929 0.45053 Eigenvalues --- 0.46111 0.46406 0.46661 0.46926 0.47297 Eigenvalues --- 0.47568 0.47897 0.48195 0.48546 0.50603 Eigenvalues --- 0.50825 0.52497 0.52673 0.53946 0.57925 Eigenvalues --- 0.60764 0.65213 1.30121 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-7.96141483D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.00770 0.34334 0.23236 0.41660 Iteration 1 RMS(Cart)= 0.01394670 RMS(Int)= 0.00003705 Iteration 2 RMS(Cart)= 0.00008005 RMS(Int)= 0.00000348 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33141 -0.00023 0.00384 -0.00407 -0.00023 3.33118 R2 3.25249 0.00012 0.00329 -0.00307 0.00022 3.25271 R3 2.57916 -0.00004 0.00223 -0.00221 0.00002 2.57918 R4 2.56427 0.00013 -0.00603 0.00601 -0.00003 2.56424 R5 2.68190 -0.00006 -0.00412 0.00391 -0.00021 2.68170 R6 1.84156 -0.00013 -0.00043 0.00034 -0.00009 1.84147 R7 2.57248 -0.00008 -0.00033 0.00012 -0.00021 2.57227 R8 2.75851 -0.00011 -0.00218 0.00203 -0.00015 2.75836 R9 2.54223 -0.00014 0.00279 -0.00273 0.00006 2.54229 R10 2.45234 -0.00012 -0.00309 0.00294 -0.00016 2.45218 R11 2.61478 -0.00038 -0.00112 0.00072 -0.00040 2.61438 R12 2.50138 0.00010 0.00073 -0.00060 0.00013 2.50151 R13 2.50680 -0.00009 -0.00319 0.00292 -0.00027 2.50653 R14 2.56717 -0.00022 -0.00126 0.00104 -0.00022 2.56695 R15 2.18691 -0.00038 -0.00098 0.00084 -0.00014 2.18677 R16 2.97285 -0.00040 0.00299 -0.00378 -0.00079 2.97206 R17 2.93703 -0.00029 0.00060 -0.00110 -0.00050 2.93653 R18 2.91892 -0.00058 -0.00065 -0.00008 -0.00073 2.91820 R19 2.90907 -0.00019 -0.00025 0.00000 -0.00025 2.90882 R20 2.85805 -0.00003 -0.00046 0.00032 -0.00013 2.85792 R21 2.06119 0.00021 0.00111 -0.00079 0.00031 2.06150 R22 2.06010 0.00003 0.00018 -0.00012 0.00006 2.06016 R23 2.05478 0.00026 0.00036 -0.00008 0.00028 2.05506 R24 2.63752 -0.00022 -0.00093 0.00074 -0.00019 2.63733 R25 2.64494 -0.00035 -0.00017 -0.00015 -0.00031 2.64463 R26 2.05854 -0.00006 -0.00068 0.00063 -0.00005 2.05850 R27 2.06209 0.00013 0.00039 -0.00027 0.00012 2.06222 R28 2.06328 0.00006 0.00016 -0.00009 0.00008 2.06336 R29 2.61730 0.00011 -0.00039 0.00050 0.00010 2.61741 R30 2.63197 0.00019 -0.00064 0.00079 0.00015 2.63212 R31 2.04297 0.00007 0.00039 -0.00030 0.00009 2.04306 R32 2.59384 0.00015 -0.00037 0.00052 0.00016 2.59400 R33 2.78545 -0.00010 0.00041 -0.00054 -0.00012 2.78532 R34 2.61666 -0.00007 0.00109 -0.00115 -0.00006 2.61660 R35 2.04431 -0.00004 -0.00001 -0.00005 -0.00006 2.04425 R36 2.61524 -0.00009 0.00092 -0.00098 -0.00006 2.61518 R37 2.04535 -0.00007 0.00009 -0.00018 -0.00009 2.04527 R38 2.03861 0.00007 0.00049 -0.00042 0.00007 2.03868 R39 2.03758 -0.00004 0.00001 -0.00007 -0.00006 2.03751 R40 2.65670 -0.00018 -0.00154 0.00135 -0.00019 2.65652 R41 2.65545 -0.00046 -0.00052 0.00004 -0.00048 2.65496 R42 2.03949 0.00004 0.00011 -0.00012 -0.00000 2.03949 R43 2.61825 0.00011 0.00006 0.00006 0.00012 2.61838 R44 2.04542 0.00008 0.00079 -0.00070 0.00010 2.04552 R45 2.62095 0.00023 0.00002 0.00019 0.00021 2.62117 R46 2.04337 0.00012 0.00026 -0.00009 0.00017 2.04354 R47 2.65466 -0.00026 -0.00077 0.00050 -0.00028 2.65438 R48 2.04599 0.00001 0.00030 -0.00029 0.00001 2.04599 R49 2.65149 -0.00018 -0.00075 0.00057 -0.00018 2.65130 R50 2.04632 -0.00002 0.00034 -0.00037 -0.00003 2.04628 R51 2.69763 0.00029 0.00157 -0.00123 0.00034 2.69797 A1 1.55930 -0.00007 -0.00148 0.00132 -0.00016 1.55914 A2 1.89053 -0.00030 0.00202 -0.00273 -0.00071 1.88982 A3 2.10454 -0.00017 -0.00096 0.00066 -0.00030 2.10424 A4 1.90620 -0.00004 -0.00155 0.00152 -0.00002 1.90617 A5 2.27244 0.00021 0.00251 -0.00219 0.00033 2.27277 A6 1.96496 0.00007 0.00232 -0.00229 0.00003 1.96499 A7 1.79801 -0.00002 0.00139 -0.00176 -0.00038 1.79763 A8 1.79883 0.00001 0.00244 -0.00292 -0.00048 1.79835 A9 1.87108 0.00009 0.00231 -0.00209 0.00022 1.87131 A10 1.90283 -0.00008 0.00039 -0.00059 -0.00019 1.90264 A11 1.92505 -0.00001 -0.00116 0.00111 -0.00004 1.92501 A12 1.92021 0.00016 0.00193 -0.00154 0.00039 1.92060 A13 1.90998 -0.00014 -0.00488 0.00462 -0.00026 1.90972 A14 1.93366 -0.00002 0.00145 -0.00155 -0.00010 1.93356 A15 1.95094 -0.00019 -0.00276 0.00221 -0.00054 1.95041 A16 1.98295 -0.00003 0.00009 -0.00057 -0.00046 1.98249 A17 1.85264 0.00010 0.00027 0.00010 0.00037 1.85300 A18 1.92221 0.00016 -0.00067 0.00071 0.00007 1.92228 A19 1.88716 0.00000 0.00217 -0.00180 0.00037 1.88753 A20 1.86201 -0.00003 0.00125 -0.00094 0.00030 1.86230 A21 1.96138 -0.00018 0.00063 -0.00108 -0.00044 1.96093 A22 1.88572 -0.00003 -0.00027 -0.00007 -0.00032 1.88539 A23 1.87166 0.00023 0.00215 -0.00127 0.00089 1.87255 A24 1.89805 0.00000 -0.00366 0.00310 -0.00055 1.89750 A25 1.94503 -0.00002 -0.00042 0.00062 0.00021 1.94523 A26 1.90031 0.00001 0.00166 -0.00143 0.00024 1.90055 A27 2.15307 -0.00054 0.00083 -0.00155 -0.00071 2.15236 A28 2.10834 0.00029 -0.00112 0.00149 0.00038 2.10872 A29 2.02175 0.00025 0.00023 0.00009 0.00033 2.02208 A30 1.93580 -0.00016 -0.00486 0.00430 -0.00056 1.93524 A31 1.93291 -0.00006 0.00016 -0.00027 -0.00010 1.93281 A32 1.91291 0.00009 0.00142 -0.00111 0.00031 1.91322 A33 1.89908 0.00008 0.00127 -0.00122 0.00006 1.89914 A34 1.89473 0.00004 0.00124 -0.00115 0.00009 1.89482 A35 1.88735 0.00003 0.00091 -0.00069 0.00023 1.88758 A36 1.97678 0.00009 -0.00052 0.00071 0.00020 1.97697 A37 2.10037 0.00000 0.00193 -0.00188 0.00005 2.10043 A38 2.20521 -0.00009 -0.00126 0.00108 -0.00017 2.20504 A39 2.08573 -0.00026 -0.00058 0.00020 -0.00037 2.08536 A40 2.03151 0.00035 0.00045 0.00005 0.00051 2.03202 A41 2.16594 -0.00010 0.00011 -0.00026 -0.00014 2.16580 A42 2.13661 -0.00014 -0.00066 0.00043 -0.00023 2.13637 A43 2.06510 0.00000 -0.00383 0.00370 -0.00013 2.06497 A44 2.08145 0.00014 0.00450 -0.00413 0.00036 2.08181 A45 1.99661 -0.00002 -0.00058 0.00055 -0.00003 1.99658 A46 2.08437 -0.00033 -0.00217 0.00148 -0.00069 2.08367 A47 2.20220 0.00035 0.00276 -0.00203 0.00073 2.20293 A48 2.04296 -0.00005 0.00105 -0.00109 -0.00004 2.04292 A49 2.11257 0.00003 0.00059 -0.00054 0.00005 2.11262 A50 2.12766 0.00002 -0.00165 0.00163 -0.00001 2.12764 A51 2.06378 -0.00000 0.00178 -0.00172 0.00006 2.06384 A52 2.11850 0.00001 0.00130 -0.00128 0.00002 2.11852 A53 2.10091 -0.00000 -0.00308 0.00300 -0.00009 2.10082 A54 1.92541 0.00007 -0.00039 0.00074 0.00035 1.92576 A55 2.14694 0.00000 0.00019 -0.00018 0.00001 2.14695 A56 2.21079 -0.00007 0.00023 -0.00057 -0.00034 2.21046 A57 1.92707 -0.00007 0.00027 -0.00030 -0.00003 1.92704 A58 2.10180 0.00005 0.00118 -0.00114 0.00004 2.10184 A59 2.25431 0.00002 -0.00146 0.00144 -0.00001 2.25429 A60 2.06597 -0.00007 0.00107 -0.00117 -0.00010 2.06587 A61 2.08188 0.00003 0.00146 -0.00138 0.00008 2.08196 A62 2.13533 0.00004 -0.00253 0.00254 0.00002 2.13535 A63 2.11966 0.00035 0.00158 -0.00086 0.00072 2.12037 A64 2.09555 -0.00028 -0.00208 0.00150 -0.00058 2.09497 A65 2.06797 -0.00006 0.00050 -0.00064 -0.00013 2.06784 A66 1.99631 -0.00002 -0.00189 0.00242 0.00054 1.99684 A67 2.12684 0.00006 0.00111 -0.00124 -0.00013 2.12671 A68 2.16004 -0.00004 0.00077 -0.00118 -0.00041 2.15963 A69 2.11231 0.00004 -0.00023 0.00030 0.00007 2.11238 A70 2.10131 -0.00005 -0.00075 0.00063 -0.00012 2.10118 A71 2.06955 0.00001 0.00098 -0.00092 0.00005 2.06960 A72 2.11228 -0.00003 -0.00133 0.00125 -0.00008 2.11219 A73 2.07997 -0.00011 -0.00268 0.00232 -0.00036 2.07961 A74 2.09093 0.00014 0.00401 -0.00357 0.00044 2.09138 A75 2.09194 0.00014 0.00104 -0.00077 0.00027 2.09221 A76 2.09640 0.00005 0.00142 -0.00120 0.00022 2.09662 A77 2.09484 -0.00018 -0.00246 0.00197 -0.00049 2.09435 A78 2.09177 0.00020 0.00193 -0.00150 0.00043 2.09220 A79 2.09738 -0.00003 0.00047 -0.00048 -0.00000 2.09737 A80 2.09404 -0.00017 -0.00241 0.00197 -0.00043 2.09361 A81 2.09010 -0.00029 -0.00191 0.00135 -0.00056 2.08953 A82 2.09610 0.00013 0.00033 -0.00009 0.00024 2.09633 A83 2.09699 0.00016 0.00159 -0.00126 0.00033 2.09732 A84 3.14167 -0.00002 -0.00056 0.00012 -0.00044 3.14123 A85 3.14143 -0.00002 -0.00052 0.00012 -0.00040 3.14102 D1 0.00979 -0.00003 -0.00141 0.00060 -0.00081 0.00898 D2 3.11032 0.00003 0.00286 -0.00157 0.00128 3.11160 D3 -0.00699 0.00005 0.00196 -0.00119 0.00077 -0.00621 D4 3.13116 0.00001 0.00119 -0.00103 0.00016 3.13132 D5 -2.76051 -0.00026 0.00407 -0.00714 -0.00307 -2.76358 D6 -0.68236 -0.00007 0.00789 -0.01048 -0.00259 -0.68495 D7 1.44450 -0.00014 0.00922 -0.01208 -0.00286 1.44163 D8 3.13915 -0.00008 -0.00272 0.00182 -0.00090 3.13825 D9 -0.00056 -0.00014 -0.00338 0.00161 -0.00176 -0.00232 D10 -1.01543 0.00003 -0.00906 0.01032 0.00126 -1.01417 D11 1.07865 -0.00010 -0.01338 0.01347 0.00009 1.07875 D12 3.12453 0.00001 -0.01043 0.01110 0.00067 3.12520 D13 2.12383 0.00010 -0.00825 0.01058 0.00233 2.12616 D14 -2.06527 -0.00003 -0.01258 0.01373 0.00116 -2.06411 D15 -0.01939 0.00008 -0.00962 0.01136 0.00173 -0.01766 D16 -0.00339 0.00015 0.00355 -0.00162 0.00194 -0.00145 D17 -3.13548 -0.00000 0.00013 -0.00028 -0.00014 -3.13562 D18 3.14033 0.00009 0.00282 -0.00186 0.00097 3.14130 D19 0.00823 -0.00007 -0.00060 -0.00051 -0.00111 0.00713 D20 -0.00971 0.00001 0.00043 0.00018 0.00061 -0.00910 D21 -3.10730 -0.00007 -0.00421 0.00259 -0.00164 -3.10894 D22 0.00424 0.00003 0.00115 -0.00115 0.00000 0.00424 D23 -3.13379 0.00001 -0.00016 0.00009 -0.00006 -3.13386 D24 0.00437 0.00008 0.00218 -0.00112 0.00106 0.00543 D25 -3.13916 0.00002 -0.00022 0.00038 0.00016 -3.13900 D26 0.00565 -0.00009 -0.00206 0.00086 -0.00120 0.00445 D27 3.13731 0.00007 0.00151 -0.00054 0.00097 3.13828 D28 -0.00636 0.00001 -0.00014 0.00020 0.00005 -0.00631 D29 3.13721 0.00007 0.00231 -0.00134 0.00097 3.13819 D30 -0.92485 0.00000 0.00628 -0.00372 0.00257 -0.92228 D31 1.26378 0.00004 0.00326 -0.00140 0.00185 1.26562 D32 -2.97870 0.00005 0.00499 -0.00280 0.00219 -2.97651 D33 -2.99176 -0.00004 0.00339 -0.00095 0.00245 -2.98930 D34 -0.80314 -0.00001 0.00037 0.00137 0.00173 -0.80140 D35 1.23757 0.00000 0.00211 -0.00003 0.00208 1.23965 D36 1.16302 -0.00003 0.00352 -0.00103 0.00250 1.16552 D37 -2.93155 0.00000 0.00050 0.00129 0.00178 -2.92977 D38 -0.89084 0.00001 0.00224 -0.00011 0.00212 -0.88871 D39 1.14621 -0.00029 -0.01424 -0.00056 -0.01480 1.13141 D40 -0.94070 -0.00014 -0.01188 -0.00187 -0.01375 -0.95445 D41 -3.03562 -0.00014 -0.01132 -0.00250 -0.01381 -3.04943 D42 -3.08971 -0.00013 -0.01009 -0.00432 -0.01442 -3.10413 D43 1.10656 0.00002 -0.00774 -0.00563 -0.01337 1.09319 D44 -0.98836 0.00002 -0.00717 -0.00627 -0.01343 -1.00179 D45 -0.97543 -0.00022 -0.01398 -0.00057 -0.01455 -0.98998 D46 -3.06234 -0.00006 -0.01163 -0.00188 -0.01351 -3.07585 D47 1.12593 -0.00006 -0.01106 -0.00251 -0.01357 1.11235 D48 -3.11338 0.00015 0.00677 0.00603 0.01279 -3.10059 D49 0.03614 0.00015 0.01082 0.00236 0.01317 0.04931 D50 1.11546 0.00012 0.00757 0.00513 0.01270 1.12816 D51 -2.01821 0.00013 0.01162 0.00146 0.01309 -2.00512 D52 -1.00486 0.00003 0.00746 0.00501 0.01246 -0.99240 D53 2.14466 0.00003 0.01151 0.00134 0.01284 2.15750 D54 1.12807 -0.00004 0.00500 -0.00589 -0.00089 1.12717 D55 -0.98239 0.00001 0.00653 -0.00705 -0.00052 -0.98291 D56 -3.06328 -0.00004 0.00439 -0.00532 -0.00094 -3.06421 D57 -1.09370 0.00002 0.00745 -0.00738 0.00008 -1.09362 D58 3.07903 0.00008 0.00898 -0.00854 0.00045 3.07948 D59 0.99814 0.00003 0.00684 -0.00681 0.00003 0.99818 D60 -3.12209 -0.00003 0.00509 -0.00561 -0.00053 -3.12261 D61 1.05064 0.00002 0.00661 -0.00677 -0.00015 1.05049 D62 -1.03024 -0.00003 0.00447 -0.00505 -0.00057 -1.03081 D63 1.92577 0.00003 0.00083 -0.00230 -0.00147 1.92429 D64 -1.26266 0.00011 0.00571 -0.00480 0.00092 -1.26175 D65 -2.15356 -0.00013 -0.00328 0.00079 -0.00250 -2.15605 D66 0.94120 -0.00005 0.00160 -0.00171 -0.00011 0.94109 D67 -0.10947 -0.00006 -0.00035 -0.00151 -0.00186 -0.11133 D68 2.98528 0.00002 0.00454 -0.00400 0.00053 2.98582 D69 0.00624 0.00006 0.00272 -0.00180 0.00091 0.00716 D70 -3.13590 -0.00000 0.00272 -0.00255 0.00017 -3.13573 D71 3.14027 0.00006 -0.00116 0.00171 0.00055 3.14082 D72 -0.00187 -0.00000 -0.00115 0.00096 -0.00020 -0.00206 D73 3.13608 -0.00001 -0.00299 0.00277 -0.00022 3.13586 D74 0.00343 0.00002 -0.00383 0.00401 0.00017 0.00360 D75 0.00184 -0.00000 0.00077 -0.00063 0.00014 0.00198 D76 -3.13081 0.00002 -0.00008 0.00061 0.00053 -3.13028 D77 -3.14124 -0.00005 0.00074 -0.00134 -0.00060 3.14135 D78 0.00115 -0.00005 0.00077 -0.00131 -0.00054 0.00060 D79 0.00089 0.00001 0.00073 -0.00061 0.00012 0.00101 D80 -3.13992 0.00001 0.00076 -0.00058 0.00018 -3.13973 D81 -0.00087 0.00000 -0.00001 -0.00001 -0.00002 -0.00089 D82 -3.13969 0.00000 -0.00110 0.00106 -0.00003 -3.13973 D83 3.13169 -0.00002 0.00080 -0.00122 -0.00042 3.13128 D84 -0.00712 -0.00002 -0.00028 -0.00015 -0.00043 -0.00756 D85 0.00328 -0.00005 -0.00218 0.00156 -0.00062 0.00266 D86 -3.13448 -0.00001 -0.00133 0.00139 0.00006 -3.13442 D87 3.14103 -0.00004 -0.00078 0.00023 -0.00055 3.14048 D88 0.00326 0.00001 0.00007 0.00006 0.00013 0.00339 D89 -3.02610 -0.00001 0.00408 -0.00476 -0.00068 -3.02679 D90 0.11655 -0.00001 0.00463 -0.00540 -0.00077 0.11579 D91 0.11951 -0.00003 0.00261 -0.00337 -0.00076 0.11875 D92 -3.02102 -0.00003 0.00317 -0.00401 -0.00084 -3.02186 D93 -3.14157 0.00000 0.00033 -0.00039 -0.00006 3.14156 D94 0.00022 -0.00000 0.00011 -0.00011 0.00001 0.00023 D95 -0.00078 -0.00001 0.00030 -0.00042 -0.00011 -0.00089 D96 3.14101 -0.00001 0.00009 -0.00013 -0.00005 3.14096 D97 3.14158 -0.00001 -0.00067 0.00068 0.00001 3.14159 D98 -0.00021 -0.00000 -0.00046 0.00040 -0.00006 -0.00027 D99 -0.00276 -0.00000 0.00041 -0.00038 0.00002 -0.00274 D100 3.13863 0.00000 0.00062 -0.00067 -0.00004 3.13859 D101 -3.13589 0.00000 0.00076 -0.00078 -0.00002 -3.13591 D102 0.01263 0.00000 0.00166 -0.00159 0.00008 0.01271 D103 0.00466 0.00000 0.00021 -0.00015 0.00006 0.00472 D104 -3.13001 0.00000 0.00111 -0.00095 0.00016 -3.12985 D105 3.13703 -0.00000 -0.00088 0.00087 -0.00000 3.13702 D106 -0.00297 -0.00000 -0.00142 0.00140 -0.00003 -0.00299 D107 -0.00354 -0.00000 -0.00033 0.00025 -0.00008 -0.00362 D108 3.13966 -0.00000 -0.00088 0.00078 -0.00011 3.13955 D109 -0.00268 -0.00000 0.00008 -0.00010 -0.00002 -0.00270 D110 -3.14044 0.00000 0.00027 -0.00022 0.00004 -3.14039 D111 3.13211 -0.00000 -0.00081 0.00069 -0.00012 3.13199 D112 -0.00565 -0.00000 -0.00063 0.00057 -0.00006 -0.00570 D113 0.00046 0.00000 0.00016 -0.00010 0.00007 0.00052 D114 -3.13977 -0.00000 0.00010 -0.00015 -0.00004 -3.13981 D115 3.14044 0.00000 0.00071 -0.00062 0.00009 3.14053 D116 0.00021 -0.00000 0.00065 -0.00067 -0.00002 0.00020 D117 -0.00050 0.00000 -0.00025 0.00025 0.00000 -0.00050 D118 -3.14156 0.00000 -0.00017 0.00026 0.00009 -3.14147 D119 3.13726 -0.00000 -0.00043 0.00037 -0.00006 3.13720 D120 -0.00380 0.00000 -0.00034 0.00038 0.00004 -0.00377 D121 0.00160 -0.00000 0.00013 -0.00015 -0.00003 0.00157 D122 -3.14052 -0.00000 0.00004 -0.00016 -0.00012 -3.14064 D123 -3.14136 0.00000 0.00019 -0.00011 0.00008 -3.14127 D124 -0.00029 0.00000 0.00011 -0.00011 -0.00001 -0.00030 Item Value Threshold Converged? Maximum Force 0.000579 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.099471 0.001800 NO RMS Displacement 0.013961 0.001200 NO Predicted change in Energy=-2.505854D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752658 -1.702137 2.556616 2 9 0 -3.585640 -1.140161 1.757286 3 9 0 -7.066186 -1.209026 -1.388286 4 8 0 -0.925758 0.292757 -1.306620 5 7 0 -2.134062 2.082880 0.700657 6 7 0 1.559880 -1.010381 0.218091 7 7 0 -1.801746 2.806647 -0.403228 8 7 0 -3.441557 3.842998 0.745988 9 7 0 8.712389 0.929289 -1.610449 10 6 0 -1.592537 -0.206371 -0.157663 11 6 0 -0.889337 -1.556045 0.239103 12 6 0 -1.454301 0.825395 0.996067 13 6 0 -3.079262 -0.476338 -0.476181 14 6 0 -0.812854 -2.530442 -0.950051 15 6 0 0.482577 -1.367743 0.847040 16 6 0 -3.997141 -0.927320 0.473477 17 6 0 -3.582089 -0.284503 -1.768041 18 6 0 2.667903 -0.965397 1.045284 19 6 0 -5.331865 -1.180864 0.203931 20 6 0 -4.915040 -0.524140 -2.093424 21 6 0 -3.113281 2.718902 1.368868 22 6 0 2.415441 -1.308003 2.350333 23 6 0 -5.763355 -0.968918 -1.094580 24 6 0 3.972105 -0.566678 0.486227 25 6 0 -2.615579 3.848255 -0.332391 26 6 0 5.150459 -0.636278 1.249654 27 6 0 4.057753 -0.103186 -0.837295 28 6 0 6.370543 -0.252682 0.716650 29 6 0 5.273546 0.282428 -1.382352 30 6 0 6.440888 0.211170 -0.607323 31 6 0 7.695440 0.607583 -1.161669 32 1 0 -1.514348 -2.009082 1.009935 33 1 0 -0.396479 1.041229 1.147536 34 1 0 -1.871999 0.442491 1.924262 35 1 0 -0.180998 -2.128661 -1.741205 36 1 0 -1.807057 -2.722360 -1.357011 37 1 0 -0.391764 -3.481612 -0.618140 38 1 0 -1.093231 1.250940 -1.365045 39 1 0 -2.902570 0.054133 -2.537747 40 1 0 -6.001405 -1.528171 0.979382 41 1 0 -5.285961 -0.371819 -3.098714 42 1 0 -3.541759 2.340985 2.283985 43 1 0 3.093942 -1.347733 3.187343 44 1 0 -2.607577 4.628988 -1.077494 45 1 0 5.121800 -0.998993 2.269113 46 1 0 3.158328 -0.047019 -1.435033 47 1 0 7.269213 -0.313351 1.317428 48 1 0 5.323472 0.639157 -2.403532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446973 0.000000 3 F 8.771529 4.691862 0.000000 4 O 4.660608 4.302993 6.321936 0.000000 5 N 5.109216 3.689381 6.286984 2.948509 0.000000 6 N 2.568819 5.372369 8.776613 3.193948 4.842143 7 N 5.967812 4.840185 6.694049 2.811248 1.361189 8 N 7.184590 5.086782 6.573888 4.811098 2.193083 9 N 9.361953 12.917654 15.924358 9.663921 11.149776 10 C 3.886459 2.917440 5.699174 1.419092 2.504124 11 C 2.844003 3.122161 6.397052 2.410115 3.873519 12 C 3.700594 2.997577 6.427850 2.421864 1.459661 13 C 5.038258 2.384420 4.155037 2.432841 2.971187 14 C 3.928566 4.117147 6.406430 2.847865 5.074758 15 C 1.762785 4.175013 7.874370 3.062501 4.333016 16 C 5.244082 1.364844 3.600633 3.753762 3.547390 17 C 6.285091 3.627685 3.624622 2.757215 3.714264 18 C 2.548543 6.296371 10.036638 4.475355 5.698213 19 C 6.544331 2.337492 2.354531 4.885397 4.596162 20 C 7.425183 4.120043 2.365104 4.147380 4.726233 21 C 5.991812 3.907219 6.217393 4.222520 1.345324 22 C 1.721262 6.032649 10.192562 5.205703 5.909103 23 C 7.505149 3.592340 1.356938 5.003912 5.070317 24 C 3.992571 7.685310 11.214735 5.286018 6.659686 25 C 7.106210 5.494730 6.819011 4.055390 2.101331 26 C 4.710081 8.765330 12.511322 6.657180 7.794836 27 C 4.999893 8.138097 11.192340 5.021196 6.744091 28 C 6.086627 10.049683 13.634186 7.591253 8.819491 29 C 6.316043 9.506117 12.429540 6.199775 7.902735 30 C 6.784336 10.389838 13.603967 7.400212 8.873775 31 C 8.207477 11.782940 14.874711 8.628162 10.112561 32 H 2.761476 2.367237 6.100366 3.318331 4.150163 33 H 3.291212 3.911650 7.481913 2.619776 2.074592 34 H 3.447915 2.338640 6.378093 3.369924 2.063192 35 H 4.418699 4.980779 6.955293 2.570369 5.245401 36 H 4.786383 3.919892 5.472622 3.141681 5.237486 37 H 3.815142 4.617996 7.092650 3.873631 5.978161 38 H 5.244749 4.656009 6.459734 0.974462 2.458166 39 H 6.511352 4.510015 4.500281 2.341026 3.897907 40 H 6.937960 2.567412 2.615620 5.856943 5.298463 41 H 8.379583 5.202132 2.606852 4.760739 5.513187 42 H 5.904505 3.521039 6.205622 4.891947 2.134281 43 H 2.450516 6.834103 11.143779 6.248591 6.729394 44 H 8.036235 6.501973 7.352427 4.656600 3.141449 45 H 4.434690 8.723612 12.726652 7.143349 8.037757 46 H 4.945698 7.541019 10.290439 4.100207 6.091555 47 H 6.777154 10.895179 14.615977 8.626154 9.723370 48 H 7.139823 9.992530 12.567821 6.354218 8.205800 6 7 8 9 10 6 N 0.000000 7 N 5.124087 0.000000 8 N 6.989159 2.254707 0.000000 9 N 7.633103 10.748437 12.718526 0.000000 10 C 3.274959 3.030239 4.542340 10.468611 0.000000 11 C 2.509354 4.503127 5.993365 10.089147 1.572747 12 C 3.613946 2.450327 3.621830 10.496014 1.553945 13 C 4.721108 3.523543 4.503512 11.929182 1.544243 14 C 3.050412 5.455404 7.099814 10.155596 2.576255 15 C 1.297639 4.920044 6.523869 8.890749 2.581532 16 C 5.563507 4.419375 4.810288 13.012375 2.588480 17 C 5.559809 3.819364 4.834911 12.355255 2.560809 18 C 1.383469 6.025302 7.780472 6.868666 4.491608 19 C 6.893868 5.360095 5.395023 14.317325 3.881103 20 C 6.892324 4.862458 5.413438 13.713226 3.858391 21 C 6.088536 2.206388 1.326399 12.325807 3.633206 22 C 2.316682 6.503622 7.963113 7.768194 4.854639 23 C 7.440068 5.516086 5.650927 14.608782 4.342237 24 C 2.467305 6.745947 8.629896 5.394837 5.613346 25 C 6.429916 1.323741 1.358370 11.767610 4.185348 26 C 3.754507 7.932143 9.702594 4.828928 6.901691 27 C 2.859407 6.556620 8.620835 4.830053 5.691952 28 C 4.895420 8.797723 10.632627 3.506664 8.011067 29 C 4.245478 7.575627 9.651970 3.506580 6.991558 30 C 5.098797 8.644025 10.615288 2.584894 8.056826 31 C 6.493584 9.777917 11.753288 1.157188 9.377476 32 H 3.327957 5.027014 6.166899 10.958403 2.149224 33 H 2.983339 2.737945 4.157361 9.517905 2.165780 34 H 4.098738 3.318340 3.926231 11.169621 2.198530 35 H 2.849570 5.364165 7.244176 9.405344 2.862734 36 H 4.092443 5.610672 7.085063 11.138112 2.795470 37 H 3.258095 6.447979 8.050590 10.164956 3.518679 38 H 3.828693 1.961456 4.085323 9.813963 1.957251 39 H 5.351757 3.652987 5.042710 11.684736 2.729258 40 H 7.617132 6.191881 5.954557 15.140742 4.741112 41 H 7.633774 5.432130 5.995685 14.137243 4.724250 42 H 6.444090 3.235059 2.152096 12.935365 4.031146 43 H 3.359108 7.356550 8.695783 7.731145 5.869825 44 H 7.130829 2.103551 2.153692 11.921135 5.025643 45 H 4.110242 8.340251 9.954691 5.626865 7.183301 46 H 2.493175 5.814668 7.965399 5.641945 4.922172 47 H 5.855841 9.745632 11.503147 3.492761 8.984317 48 H 4.874270 7.711547 9.849356 3.492552 7.320520 11 12 13 14 15 11 C 0.000000 12 C 2.561920 0.000000 13 C 2.544242 2.550004 0.000000 14 C 1.539281 3.931980 3.095238 0.000000 15 C 1.512347 2.929771 3.902847 2.501909 0.000000 16 C 3.179413 3.132275 1.395614 3.838765 4.516791 17 C 3.591150 3.660553 1.399478 3.658143 4.953137 18 C 3.694963 4.494655 5.965227 4.306553 2.230881 19 C 4.458481 4.437122 2.456243 4.855357 5.852884 20 C 4.765689 4.831451 2.447007 4.707492 6.204214 21 C 4.949492 2.544910 3.689841 6.182634 5.468379 22 C 3.929424 4.621723 6.234790 4.775854 2.449372 23 C 5.087188 5.114520 2.798108 5.192948 6.552910 24 C 4.967247 5.625272 7.117314 5.367969 3.598429 25 C 5.702014 3.500149 4.351756 6.657258 6.180312 26 C 6.192440 6.769316 8.410255 6.632319 4.741967 27 C 5.267175 5.882705 7.155880 5.443078 4.149454 28 C 7.391391 7.903702 9.527417 7.717984 5.994039 29 C 6.632513 7.156509 8.436010 6.718883 5.535940 30 C 7.587601 8.079737 9.545843 7.762131 6.333214 31 C 8.963362 9.403246 10.850759 9.071001 7.743527 32 H 1.090900 2.835146 2.647036 2.146033 2.103701 33 H 2.795352 1.090190 3.483790 4.162940 2.581895 34 H 2.792764 1.087489 2.839694 4.268700 3.159333 35 H 2.179737 4.223791 3.567967 1.089309 2.778190 36 H 2.179468 4.271765 2.727449 1.091278 3.454744 37 H 2.165700 4.720695 4.034163 1.091883 2.716555 38 H 3.239448 2.426172 2.778108 3.814404 3.772796 39 H 3.789021 3.896174 2.136042 3.683439 4.993770 40 H 5.165464 5.120127 3.429860 5.625684 6.487316 41 H 5.645681 5.734298 3.429012 5.411570 7.059523 42 H 5.138456 2.883267 3.971113 6.452652 5.658159 43 H 4.960042 5.496425 7.231126 5.812046 3.506657 44 H 6.552893 4.482970 5.162210 7.382053 7.015245 45 H 6.369067 6.942200 8.664134 6.923039 4.866277 46 H 4.632870 5.286559 6.325444 4.708809 3.756569 47 H 8.322801 8.803392 10.504025 8.681980 6.884144 48 H 7.099397 7.584864 8.692810 7.057865 6.166695 16 17 18 19 20 16 C 0.000000 17 C 2.368520 0.000000 18 C 6.689635 6.887729 0.000000 19 C 1.385073 2.784574 8.046775 0.000000 20 C 2.755735 1.392860 8.218712 2.425462 0.000000 21 C 3.857184 4.368114 6.863006 4.635447 5.074556 22 C 6.692437 7.347035 1.372686 8.040147 8.607983 23 C 2.362212 2.383253 8.698572 1.384643 1.383891 24 C 7.977412 7.888422 1.473929 9.328492 9.254067 25 C 5.036294 4.480505 7.279039 5.740896 5.244673 26 C 9.185082 9.245951 2.512602 10.548422 10.606744 27 C 8.202355 7.698464 2.493832 9.508441 9.070065 28 C 10.392456 10.258147 3.784905 11.750351 11.633340 29 C 9.531696 8.882142 3.773574 10.822766 10.245168 30 C 10.555413 10.102130 4.283788 11.882491 11.476336 31 C 11.905716 11.328997 5.711483 13.220215 12.695400 32 H 2.760844 3.868705 4.310655 3.988612 4.837417 33 H 4.158642 4.517330 3.664347 5.494189 5.776815 34 H 2.915029 4.133526 4.833783 4.191121 5.131889 35 H 4.572853 3.868987 4.151378 5.586887 5.010959 36 H 3.371842 3.043490 5.374310 4.151749 3.877375 37 H 4.551349 4.660682 4.296496 5.511247 5.602065 38 H 4.069112 2.952017 4.986779 5.132384 4.276409 39 H 3.350941 1.081142 6.701323 3.865681 2.140528 40 H 2.152681 3.866282 8.687805 1.081772 3.410338 41 H 3.837992 2.163676 8.988271 3.400606 1.082308 42 H 3.763925 4.828430 7.143280 4.464810 5.408933 43 H 7.604293 8.381866 2.217229 8.939956 9.628530 44 H 5.933713 5.056572 7.977093 6.543559 5.736831 45 H 9.294328 9.621164 2.742352 10.657259 10.954240 46 H 7.457753 6.752815 2.689964 8.720962 8.114210 47 H 11.314590 11.281477 4.655243 12.679891 12.654421 48 H 9.879517 8.975857 4.639071 11.119692 10.309052 21 22 23 24 25 21 C 0.000000 22 C 6.909849 0.000000 23 C 5.166381 8.881166 0.000000 24 C 7.859821 2.539224 9.871167 0.000000 25 C 2.101767 7.687337 5.804704 7.972411 0.000000 26 C 8.919688 3.023744 11.167695 1.405767 9.106329 27 C 8.015925 3.782822 9.862548 1.404945 7.771883 28 C 9.959850 4.407431 12.289224 2.429854 9.933204 29 C 9.156663 4.962980 11.111340 2.430291 8.720999 30 C 10.073539 5.221095 12.270843 2.809945 9.763379 31 C 11.299988 6.624350 13.550979 4.237649 10.840054 32 H 5.003924 4.210869 4.854379 5.697013 6.109250 33 H 3.200716 3.856489 6.153953 4.701832 3.872206 34 H 2.651658 4.650581 5.123294 6.102452 4.152664 35 H 6.462949 4.914840 5.738105 4.964827 6.605715 36 H 6.224465 5.794333 4.335404 6.437640 6.698995 37 H 7.056999 4.627830 5.949338 5.362818 7.665113 38 H 3.702674 5.715155 5.177932 5.691096 3.182760 39 H 4.733607 7.350509 3.363548 7.535979 4.397877 40 H 5.150786 8.530608 2.161192 10.031878 6.487721 41 H 5.850844 9.480514 2.144990 9.929832 5.708985 42 H 1.078821 6.986254 5.225481 8.254974 3.158337 43 H 7.640287 1.078205 9.845307 2.945716 8.484423 44 H 3.144654 8.498739 6.426179 8.528329 1.079253 45 H 9.080184 2.725154 11.393066 2.165035 9.493717 46 H 7.405759 4.058442 8.975647 2.150236 7.051736 47 H 10.816348 5.061159 13.270094 3.409691 10.851266 48 H 9.472863 5.903161 11.279052 3.410416 8.810020 26 27 28 29 30 26 C 0.000000 27 C 2.415274 0.000000 28 C 1.385585 2.790357 0.000000 29 C 2.790452 1.387061 2.428076 0.000000 30 C 2.414899 2.414755 1.404639 1.403009 0.000000 31 C 3.720027 3.720642 2.454280 2.453568 1.427706 32 H 6.808942 6.171953 8.083468 7.553116 8.416105 33 H 5.795945 5.008935 6.903076 6.255022 7.107610 34 H 7.136788 6.563986 8.359491 7.875159 8.692901 35 H 6.292604 4.783995 7.244517 5.974460 7.114062 36 H 7.717089 6.444080 8.790479 7.691836 8.786139 37 H 6.503907 5.591063 7.611599 6.844542 7.766717 38 H 7.027225 5.352084 7.893177 6.440044 7.643181 39 H 8.925937 7.166755 9.832388 8.260505 9.542086 40 H 11.190736 10.320734 12.440297 11.661071 12.663080 41 H 11.309160 9.617233 12.265613 10.718075 12.002745 42 H 9.246004 8.571403 10.365201 9.766744 10.608912 43 H 2.913772 4.321521 4.247302 5.318854 5.294499 44 H 9.660526 8.177884 10.375755 9.005423 10.080323 45 H 1.082442 3.403592 2.127552 3.872758 3.387974 46 H 3.394606 1.081392 3.871738 2.141368 3.395139 47 H 2.144294 3.873045 1.082693 3.409758 2.160072 48 H 3.873298 2.146210 3.409878 1.082847 2.158277 31 32 33 34 35 31 C 0.000000 32 H 9.817484 0.000000 33 H 8.426128 3.251609 0.000000 34 H 10.054159 2.640856 1.771708 0.000000 35 H 8.358299 3.059558 4.294119 4.786017 0.000000 36 H 10.070955 2.489353 4.735725 4.559304 1.773176 37 H 9.078536 2.465597 4.855278 4.904436 1.770925 38 H 8.814534 4.055319 2.615818 3.475573 3.520706 39 H 10.701295 4.332444 4.564665 4.595915 3.578551 40 H 14.026728 4.512858 6.168086 4.672077 6.452854 41 H 13.161616 5.812632 6.628301 6.127685 5.566864 42 H 11.880735 4.965550 3.587989 2.553778 6.890182 43 H 6.626534 5.139535 4.695848 5.427784 5.968723 44 H 11.060332 7.043896 4.765682 5.203688 7.210730 45 H 4.579844 6.829661 5.989311 7.149127 6.743772 46 H 4.592234 5.626851 4.526655 6.068663 3.946906 47 H 2.678751 8.951033 7.786308 9.192459 8.255679 48 H 2.677583 8.088307 6.744597 8.399005 6.196667 36 37 38 39 40 36 H 0.000000 37 H 1.767894 0.000000 38 H 4.036920 4.842207 0.000000 39 H 3.209861 4.742419 2.466026 0.000000 40 H 4.947461 6.151104 6.108189 4.947390 0.000000 41 H 4.545476 6.306919 4.818500 2.485291 4.298823 42 H 6.473292 7.228239 4.527572 5.374696 4.766783 43 H 6.823528 5.584378 6.708930 8.408332 9.361248 44 H 7.400087 8.420372 3.713104 4.811305 7.325258 45 H 8.007985 6.700673 7.542938 9.413049 11.210224 46 H 5.640797 5.006685 4.445824 6.161225 9.587696 47 H 9.763946 8.513218 8.920378 10.884052 13.330393 48 H 7.952324 7.268582 6.528921 8.247911 12.016416 41 42 43 44 45 41 H 0.000000 42 H 6.274950 0.000000 43 H 10.520916 7.645602 0.000000 44 H 6.022220 4.172193 9.296093 0.000000 45 H 11.727250 9.285092 2.253215 10.130016 0.000000 46 H 8.612743 8.026508 4.802328 7.432264 4.299089 47 H 13.309325 11.173937 4.690354 11.301033 2.446874 48 H 10.680141 10.171596 6.338487 8.976562 4.955584 46 47 48 46 H 0.000000 47 H 4.954427 0.000000 48 H 2.469145 4.305662 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2701749 0.0616535 0.0586168 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 3072.8342654614 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-24775.chk" B after Tr= 0.000197 0.000825 0.000877 Rot= 1.000000 -0.000049 -0.000070 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= 42706587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 564. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3251 580. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 3333 2901. Error on total polarization charges = 0.02258 SCF Done: E(RB3LYP) = -1795.82578768 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000113080 0.000033169 -0.000192326 2 9 0.000087778 -0.000097319 -0.000102658 3 9 -0.000144681 -0.000023941 -0.000003556 4 8 0.000092819 -0.000322814 -0.000021208 5 7 -0.000205927 -0.000240640 0.000099794 6 7 0.000137077 -0.000040299 0.000090586 7 7 -0.000241491 0.000252244 0.000190169 8 7 0.000241150 -0.000093476 -0.000224291 9 7 -0.000207704 -0.000062572 0.000083314 10 6 0.000006239 -0.000042593 0.000154763 11 6 -0.000074108 0.000147156 -0.000267658 12 6 0.000122369 0.000055845 0.000024126 13 6 0.000072409 0.000161418 -0.000287500 14 6 -0.000006320 0.000017707 0.000034279 15 6 0.000090647 -0.000117931 0.000219995 16 6 0.000083200 -0.000045925 0.000222534 17 6 0.000177464 -0.000066344 0.000141439 18 6 -0.000098770 0.000122595 -0.000123864 19 6 -0.000126481 -0.000002695 -0.000073354 20 6 -0.000210465 -0.000070948 0.000022262 21 6 0.000290550 -0.000006379 0.000055812 22 6 0.000051284 -0.000069454 0.000087691 23 6 0.000282192 0.000059954 -0.000014444 24 6 0.000046702 0.000004040 -0.000081936 25 6 -0.000206015 0.000292645 -0.000135149 26 6 -0.000040304 0.000067799 -0.000139242 27 6 -0.000088252 -0.000076651 0.000139749 28 6 -0.000157320 0.000007089 -0.000113120 29 6 0.000098368 -0.000047052 0.000196269 30 6 -0.000004004 0.000000338 -0.000013005 31 6 0.000344838 0.000107068 -0.000132331 32 1 -0.000126765 -0.000129902 0.000127877 33 1 -0.000028956 0.000033016 -0.000014416 34 1 -0.000007245 -0.000021570 -0.000012606 35 1 -0.000030716 0.000034756 0.000084284 36 1 -0.000080927 0.000022820 -0.000018891 37 1 0.000005638 -0.000032557 -0.000009443 38 1 -0.000049522 0.000174125 -0.000041897 39 1 0.000080610 0.000036561 0.000007755 40 1 0.000010250 0.000006556 -0.000017315 41 1 0.000010343 0.000005562 0.000037413 42 1 -0.000057555 -0.000051791 0.000022325 43 1 0.000011465 -0.000004829 -0.000025580 44 1 -0.000013146 0.000046727 -0.000012492 45 1 -0.000019968 -0.000026783 0.000055293 46 1 -0.000069560 -0.000017859 0.000015581 47 1 0.000037122 0.000017975 -0.000036577 48 1 0.000028767 0.000005160 0.000001551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344838 RMS 0.000118163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000445344 RMS 0.000093353 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= -8.59D-06 DEPred=-2.51D-05 R= 3.43D-01 Trust test= 3.43D-01 RLast= 5.36D-02 DXMaxT set to 3.76D-01 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00250 0.00276 0.00612 0.00700 0.00828 Eigenvalues --- 0.00904 0.01100 0.01178 0.01452 0.01578 Eigenvalues --- 0.01595 0.01667 0.01696 0.01703 0.01753 Eigenvalues --- 0.01926 0.02042 0.02053 0.02113 0.02118 Eigenvalues --- 0.02130 0.02141 0.02154 0.02156 0.02162 Eigenvalues --- 0.02186 0.02195 0.02227 0.02238 0.02268 Eigenvalues --- 0.02279 0.02284 0.02289 0.02346 0.02442 Eigenvalues --- 0.02483 0.02529 0.02912 0.03630 0.04744 Eigenvalues --- 0.04826 0.04992 0.05433 0.05463 0.05619 Eigenvalues --- 0.05848 0.06607 0.07123 0.09371 0.12875 Eigenvalues --- 0.14272 0.15793 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16026 0.16055 0.16871 Eigenvalues --- 0.17216 0.18365 0.19250 0.21774 0.21986 Eigenvalues --- 0.22132 0.22548 0.22804 0.23354 0.23648 Eigenvalues --- 0.23957 0.24058 0.24419 0.24734 0.24911 Eigenvalues --- 0.24988 0.25000 0.25000 0.25000 0.25016 Eigenvalues --- 0.25413 0.26751 0.27230 0.28034 0.28593 Eigenvalues --- 0.28829 0.30945 0.31801 0.32666 0.34459 Eigenvalues --- 0.34572 0.34676 0.34782 0.35030 0.35171 Eigenvalues --- 0.35227 0.35575 0.35617 0.35636 0.35707 Eigenvalues --- 0.35746 0.35791 0.35804 0.36077 0.36178 Eigenvalues --- 0.36239 0.38046 0.40496 0.41378 0.41687 Eigenvalues --- 0.42180 0.42702 0.43213 0.44517 0.45065 Eigenvalues --- 0.45956 0.46400 0.46694 0.47024 0.47233 Eigenvalues --- 0.47531 0.47882 0.48196 0.48474 0.50310 Eigenvalues --- 0.51149 0.52374 0.52964 0.53826 0.58183 Eigenvalues --- 0.61019 0.65212 1.29934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.93793887D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57455 0.45003 -0.03403 -0.01091 0.02036 Iteration 1 RMS(Cart)= 0.00767845 RMS(Int)= 0.00001528 Iteration 2 RMS(Cart)= 0.00002889 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33118 -0.00017 0.00020 -0.00105 -0.00086 3.33032 R2 3.25271 0.00008 0.00003 0.00020 0.00023 3.25294 R3 2.57918 -0.00006 0.00007 -0.00025 -0.00018 2.57900 R4 2.56424 0.00014 -0.00018 0.00067 0.00049 2.56473 R5 2.68170 0.00002 -0.00012 0.00017 0.00005 2.68175 R6 1.84147 0.00018 0.00003 0.00013 0.00015 1.84162 R7 2.57227 0.00023 -0.00005 0.00013 0.00009 2.57236 R8 2.75836 0.00027 -0.00001 0.00045 0.00044 2.75880 R9 2.54229 -0.00016 0.00014 -0.00043 -0.00029 2.54201 R10 2.45218 -0.00003 -0.00006 0.00004 -0.00002 2.45216 R11 2.61438 -0.00017 0.00004 -0.00064 -0.00060 2.61378 R12 2.50151 0.00007 0.00001 0.00017 0.00018 2.50169 R13 2.50653 0.00015 -0.00011 0.00016 0.00005 2.50658 R14 2.56695 -0.00025 -0.00000 -0.00046 -0.00046 2.56649 R15 2.18677 -0.00023 0.00001 -0.00021 -0.00021 2.18656 R16 2.97206 -0.00008 0.00017 -0.00138 -0.00121 2.97085 R17 2.93653 0.00014 0.00011 -0.00034 -0.00023 2.93630 R18 2.91820 -0.00029 0.00026 -0.00166 -0.00140 2.91680 R19 2.90882 -0.00011 0.00007 -0.00056 -0.00049 2.90833 R20 2.85792 0.00005 -0.00004 0.00003 -0.00000 2.85792 R21 2.06150 0.00022 -0.00003 0.00068 0.00065 2.06215 R22 2.06016 -0.00002 0.00001 0.00000 0.00001 2.06017 R23 2.05506 -0.00000 -0.00007 0.00037 0.00029 2.05535 R24 2.63733 -0.00001 0.00004 -0.00021 -0.00016 2.63717 R25 2.64463 -0.00021 0.00009 -0.00071 -0.00062 2.64401 R26 2.05850 -0.00007 0.00002 -0.00015 -0.00014 2.05836 R27 2.06222 0.00008 -0.00004 0.00030 0.00025 2.06247 R28 2.06336 0.00003 -0.00001 0.00014 0.00013 2.06349 R29 2.61741 0.00006 -0.00003 0.00024 0.00021 2.61762 R30 2.63212 0.00012 -0.00006 0.00043 0.00037 2.63249 R31 2.04306 0.00006 -0.00002 0.00019 0.00017 2.04323 R32 2.59400 0.00006 -0.00003 0.00031 0.00028 2.59428 R33 2.78532 -0.00003 0.00003 -0.00025 -0.00022 2.78510 R34 2.61660 -0.00004 0.00003 -0.00021 -0.00017 2.61642 R35 2.04425 -0.00002 0.00001 -0.00011 -0.00010 2.04415 R36 2.61518 -0.00008 0.00004 -0.00026 -0.00023 2.61495 R37 2.04527 -0.00004 0.00002 -0.00018 -0.00016 2.04510 R38 2.03868 0.00006 -0.00002 0.00016 0.00015 2.03882 R39 2.03751 -0.00001 0.00001 -0.00010 -0.00009 2.03742 R40 2.65652 -0.00010 0.00001 -0.00026 -0.00026 2.65626 R41 2.65496 -0.00020 0.00007 -0.00085 -0.00078 2.65419 R42 2.03949 0.00005 -0.00002 0.00010 0.00007 2.03957 R43 2.61838 0.00002 -0.00001 0.00017 0.00016 2.61853 R44 2.04552 0.00006 -0.00001 0.00018 0.00017 2.04569 R45 2.62117 0.00011 -0.00004 0.00042 0.00037 2.62154 R46 2.04354 0.00005 -0.00002 0.00027 0.00025 2.04378 R47 2.65438 -0.00011 0.00003 -0.00044 -0.00041 2.65397 R48 2.04599 0.00001 0.00000 0.00000 0.00001 2.04600 R49 2.65130 -0.00010 0.00002 -0.00031 -0.00029 2.65101 R50 2.04628 -0.00000 0.00001 -0.00007 -0.00005 2.04623 R51 2.69797 0.00015 -0.00003 0.00054 0.00051 2.69848 A1 1.55914 0.00000 -0.00004 0.00001 -0.00004 1.55910 A2 1.88982 0.00003 0.00029 -0.00102 -0.00073 1.88909 A3 2.10424 0.00045 0.00008 0.00081 0.00089 2.10513 A4 1.90617 -0.00027 -0.00001 -0.00060 -0.00060 1.90557 A5 2.27277 -0.00018 -0.00007 -0.00021 -0.00028 2.27249 A6 1.96499 0.00006 0.00003 -0.00003 -0.00000 1.96499 A7 1.79763 0.00029 -0.00012 0.00047 0.00035 1.79798 A8 1.79835 0.00021 -0.00013 -0.00001 -0.00014 1.79821 A9 1.87131 0.00002 -0.00026 0.00042 0.00016 1.87146 A10 1.90264 -0.00002 0.00004 0.00043 0.00047 1.90312 A11 1.92501 0.00002 0.00019 -0.00041 -0.00021 1.92480 A12 1.92060 0.00019 -0.00020 0.00142 0.00122 1.92182 A13 1.90972 -0.00027 0.00011 -0.00163 -0.00152 1.90820 A14 1.93356 0.00006 0.00010 -0.00019 -0.00009 1.93347 A15 1.95041 -0.00016 0.00011 -0.00105 -0.00095 1.94946 A16 1.98249 0.00013 -0.00004 0.00026 0.00021 1.98270 A17 1.85300 0.00002 -0.00006 0.00040 0.00034 1.85335 A18 1.92228 0.00005 -0.00013 0.00053 0.00040 1.92268 A19 1.88753 0.00000 0.00015 -0.00036 -0.00021 1.88732 A20 1.86230 -0.00004 -0.00001 0.00024 0.00023 1.86253 A21 1.96093 0.00030 0.00012 0.00032 0.00043 1.96137 A22 1.88539 -0.00001 0.00031 0.00003 0.00034 1.88573 A23 1.87255 -0.00018 -0.00038 0.00005 -0.00034 1.87221 A24 1.89750 -0.00007 0.00006 -0.00020 -0.00014 1.89736 A25 1.94523 -0.00008 -0.00009 -0.00032 -0.00042 1.94482 A26 1.90055 0.00005 0.00000 0.00014 0.00014 1.90069 A27 2.15236 -0.00017 0.00031 -0.00156 -0.00125 2.15111 A28 2.10872 0.00004 -0.00019 0.00076 0.00057 2.10928 A29 2.02208 0.00013 -0.00013 0.00079 0.00066 2.02274 A30 1.93524 -0.00010 0.00001 -0.00080 -0.00079 1.93444 A31 1.93281 -0.00004 0.00007 -0.00036 -0.00029 1.93252 A32 1.91322 0.00006 -0.00005 0.00060 0.00055 1.91377 A33 1.89914 0.00005 0.00002 0.00002 0.00004 1.89917 A34 1.89482 0.00003 -0.00001 0.00018 0.00017 1.89499 A35 1.88758 0.00001 -0.00003 0.00039 0.00035 1.88793 A36 1.97697 0.00002 -0.00002 0.00028 0.00026 1.97723 A37 2.10043 0.00002 0.00002 0.00000 0.00002 2.10045 A38 2.20504 -0.00004 -0.00002 -0.00016 -0.00018 2.20485 A39 2.08536 -0.00006 0.00012 -0.00065 -0.00053 2.08484 A40 2.03202 0.00014 -0.00018 0.00106 0.00088 2.03290 A41 2.16580 -0.00008 0.00006 -0.00041 -0.00035 2.16544 A42 2.13637 -0.00006 0.00007 -0.00046 -0.00039 2.13598 A43 2.06497 -0.00004 -0.00009 0.00000 -0.00008 2.06488 A44 2.08181 0.00010 0.00002 0.00046 0.00048 2.08229 A45 1.99658 -0.00001 -0.00001 -0.00002 -0.00002 1.99656 A46 2.08367 -0.00012 0.00005 -0.00098 -0.00093 2.08274 A47 2.20293 0.00013 -0.00004 0.00100 0.00096 2.20388 A48 2.04292 -0.00003 0.00006 -0.00022 -0.00017 2.04276 A49 2.11262 0.00002 0.00000 0.00007 0.00007 2.11269 A50 2.12764 0.00001 -0.00006 0.00015 0.00010 2.12774 A51 2.06384 -0.00002 0.00005 -0.00012 -0.00008 2.06377 A52 2.11852 0.00001 0.00003 -0.00007 -0.00003 2.11848 A53 2.10082 0.00001 -0.00008 0.00019 0.00011 2.10093 A54 1.92576 0.00006 0.00008 0.00046 0.00053 1.92629 A55 2.14695 -0.00003 -0.00003 -0.00005 -0.00009 2.14686 A56 2.21046 -0.00002 -0.00005 -0.00037 -0.00042 2.21003 A57 1.92704 -0.00006 0.00004 -0.00022 -0.00018 1.92686 A58 2.10184 0.00005 -0.00001 0.00014 0.00013 2.10197 A59 2.25429 0.00001 -0.00003 0.00008 0.00005 2.25434 A60 2.06587 -0.00006 0.00007 -0.00040 -0.00033 2.06554 A61 2.08196 0.00000 0.00003 -0.00003 0.00001 2.08197 A62 2.13535 0.00006 -0.00010 0.00043 0.00032 2.13567 A63 2.12037 0.00013 -0.00007 0.00107 0.00100 2.12137 A64 2.09497 -0.00010 0.00003 -0.00078 -0.00075 2.09422 A65 2.06784 -0.00003 0.00004 -0.00029 -0.00025 2.06759 A66 1.99684 -0.00029 0.00018 -0.00033 -0.00015 1.99670 A67 2.12671 0.00017 -0.00011 0.00041 0.00030 2.12701 A68 2.15963 0.00012 -0.00007 -0.00009 -0.00016 2.15947 A69 2.11238 0.00002 -0.00002 0.00014 0.00013 2.11251 A70 2.10118 -0.00003 0.00001 -0.00020 -0.00019 2.10099 A71 2.06960 0.00001 0.00000 0.00006 0.00006 2.06966 A72 2.11219 -0.00002 -0.00002 -0.00006 -0.00008 2.11211 A73 2.07961 -0.00005 -0.00001 -0.00042 -0.00043 2.07919 A74 2.09138 0.00007 0.00002 0.00049 0.00051 2.09189 A75 2.09221 0.00008 -0.00003 0.00047 0.00044 2.09265 A76 2.09662 0.00002 0.00000 0.00026 0.00026 2.09688 A77 2.09435 -0.00009 0.00003 -0.00073 -0.00070 2.09365 A78 2.09220 0.00010 -0.00003 0.00067 0.00064 2.09284 A79 2.09737 -0.00002 0.00002 -0.00007 -0.00005 2.09732 A80 2.09361 -0.00008 0.00002 -0.00061 -0.00059 2.09302 A81 2.08953 -0.00015 0.00006 -0.00094 -0.00087 2.08866 A82 2.09633 0.00006 -0.00004 0.00043 0.00039 2.09672 A83 2.09732 0.00009 -0.00002 0.00050 0.00048 2.09780 A84 3.14123 0.00001 0.00017 -0.00023 -0.00006 3.14117 A85 3.14102 0.00000 0.00020 -0.00056 -0.00036 3.14066 D1 0.00898 0.00000 0.00039 -0.00132 -0.00093 0.00805 D2 3.11160 0.00001 -0.00019 0.00185 0.00167 3.11327 D3 -0.00621 0.00001 -0.00047 0.00174 0.00127 -0.00494 D4 3.13132 0.00000 -0.00014 0.00044 0.00031 3.13163 D5 -2.76358 -0.00019 0.00213 -0.00752 -0.00539 -2.76897 D6 -0.68495 0.00003 0.00177 -0.00536 -0.00359 -0.68855 D7 1.44163 0.00010 0.00204 -0.00558 -0.00354 1.43810 D8 3.13825 -0.00001 0.00037 -0.00134 -0.00097 3.13728 D9 -0.00232 -0.00004 0.00100 -0.00417 -0.00317 -0.00549 D10 -1.01417 -0.00003 -0.00016 0.00228 0.00212 -1.01205 D11 1.07875 0.00005 0.00019 0.00225 0.00244 1.08118 D12 3.12520 0.00001 0.00015 0.00245 0.00260 3.12780 D13 2.12616 0.00001 -0.00093 0.00577 0.00484 2.13100 D14 -2.06411 0.00009 -0.00058 0.00574 0.00516 -2.05895 D15 -0.01766 0.00005 -0.00062 0.00594 0.00532 -0.01234 D16 -0.00145 0.00004 -0.00107 0.00431 0.00324 0.00178 D17 -3.13562 -0.00001 -0.00020 0.00001 -0.00019 -3.13581 D18 3.14130 0.00000 -0.00037 0.00112 0.00075 -3.14114 D19 0.00713 -0.00005 0.00051 -0.00318 -0.00267 0.00445 D20 -0.00910 -0.00002 -0.00020 0.00051 0.00031 -0.00879 D21 -3.10894 -0.00003 0.00042 -0.00290 -0.00248 -3.11142 D22 0.00424 0.00003 -0.00018 0.00089 0.00071 0.00495 D23 -3.13386 0.00001 0.00001 0.00008 0.00009 -3.13376 D24 0.00543 0.00003 -0.00063 0.00280 0.00217 0.00760 D25 -3.13900 0.00001 -0.00021 0.00065 0.00044 -3.13856 D26 0.00445 -0.00002 0.00064 -0.00242 -0.00178 0.00267 D27 3.13828 0.00004 -0.00027 0.00208 0.00181 3.14009 D28 -0.00631 -0.00001 0.00001 -0.00032 -0.00031 -0.00662 D29 3.13819 0.00002 -0.00041 0.00187 0.00145 3.13964 D30 -0.92228 0.00002 0.00111 -0.00091 0.00020 -0.92207 D31 1.26562 0.00006 0.00098 -0.00084 0.00014 1.26576 D32 -2.97651 0.00009 0.00091 -0.00015 0.00076 -2.97575 D33 -2.98930 -0.00007 0.00132 -0.00245 -0.00112 -2.99043 D34 -0.80140 -0.00003 0.00120 -0.00238 -0.00119 -0.80259 D35 1.23965 0.00000 0.00112 -0.00169 -0.00057 1.23908 D36 1.16552 -0.00009 0.00125 -0.00206 -0.00081 1.16471 D37 -2.92977 -0.00005 0.00112 -0.00199 -0.00087 -2.93064 D38 -0.88871 -0.00002 0.00105 -0.00130 -0.00025 -0.88896 D39 1.13141 0.00013 0.00749 0.00064 0.00814 1.13955 D40 -0.95445 0.00001 0.00700 0.00053 0.00753 -0.94692 D41 -3.04943 0.00004 0.00702 0.00069 0.00771 -3.04173 D42 -3.10413 0.00025 0.00708 0.00223 0.00931 -3.09482 D43 1.09319 0.00013 0.00659 0.00212 0.00870 1.10189 D44 -1.00179 0.00017 0.00661 0.00228 0.00888 -0.99291 D45 -0.98998 0.00007 0.00716 0.00099 0.00815 -0.98183 D46 -3.07585 -0.00004 0.00667 0.00088 0.00755 -3.06830 D47 1.11235 -0.00001 0.00669 0.00104 0.00772 1.12008 D48 -3.10059 -0.00016 -0.00498 -0.00134 -0.00632 -3.10690 D49 0.04931 -0.00010 -0.00491 0.00111 -0.00380 0.04551 D50 1.12816 -0.00004 -0.00484 -0.00063 -0.00547 1.12270 D51 -2.00512 0.00002 -0.00476 0.00181 -0.00295 -2.00807 D52 -0.99240 -0.00013 -0.00473 -0.00119 -0.00593 -0.99832 D53 2.15750 -0.00008 -0.00466 0.00125 -0.00341 2.15409 D54 1.12717 0.00004 -0.00017 0.00063 0.00045 1.12763 D55 -0.98291 0.00007 -0.00025 0.00137 0.00113 -0.98178 D56 -3.06421 0.00005 -0.00022 0.00074 0.00052 -3.06369 D57 -1.09362 -0.00005 -0.00009 0.00068 0.00059 -1.09304 D58 3.07948 -0.00002 -0.00017 0.00143 0.00126 3.08074 D59 0.99818 -0.00004 -0.00014 0.00079 0.00065 0.99883 D60 -3.12261 -0.00002 -0.00009 0.00030 0.00021 -3.12240 D61 1.05049 0.00001 -0.00017 0.00105 0.00089 1.05137 D62 -1.03081 -0.00001 -0.00014 0.00042 0.00028 -1.03053 D63 1.92429 0.00004 0.00054 -0.00241 -0.00188 1.92242 D64 -1.26175 0.00005 -0.00013 0.00122 0.00110 -1.26065 D65 -2.15605 -0.00003 0.00054 -0.00319 -0.00266 -2.15871 D66 0.94109 -0.00002 -0.00013 0.00044 0.00032 0.94141 D67 -0.11133 -0.00003 0.00064 -0.00320 -0.00256 -0.11389 D68 2.98582 -0.00002 -0.00002 0.00043 0.00041 2.98623 D69 0.00716 -0.00006 -0.00025 0.00027 0.00002 0.00718 D70 -3.13573 0.00001 0.00007 0.00079 0.00086 -3.13487 D71 3.14082 -0.00011 -0.00032 -0.00206 -0.00238 3.13844 D72 -0.00206 -0.00004 0.00000 -0.00154 -0.00154 -0.00360 D73 3.13586 -0.00001 -0.00004 -0.00073 -0.00077 3.13508 D74 0.00360 -0.00004 -0.00014 -0.00086 -0.00099 0.00260 D75 0.00198 0.00004 0.00003 0.00155 0.00158 0.00355 D76 -3.13028 0.00002 -0.00007 0.00142 0.00135 -3.12893 D77 3.14135 0.00008 0.00028 0.00108 0.00136 -3.14048 D78 0.00060 0.00006 0.00024 0.00070 0.00095 0.00155 D79 0.00101 0.00001 -0.00003 0.00057 0.00054 0.00156 D80 -3.13973 -0.00001 -0.00007 0.00020 0.00013 -3.13960 D81 -0.00089 -0.00002 -0.00003 -0.00062 -0.00065 -0.00154 D82 -3.13973 -0.00002 -0.00002 -0.00065 -0.00067 -3.14040 D83 3.13128 0.00001 0.00007 -0.00049 -0.00043 3.13085 D84 -0.00756 0.00000 0.00008 -0.00053 -0.00045 -0.00800 D85 0.00266 -0.00003 0.00047 -0.00187 -0.00141 0.00125 D86 -3.13442 -0.00002 0.00010 -0.00043 -0.00033 -3.13475 D87 3.14048 -0.00001 0.00027 -0.00101 -0.00074 3.13974 D88 0.00339 0.00000 -0.00010 0.00044 0.00034 0.00373 D89 -3.02679 -0.00001 0.00027 -0.00223 -0.00196 -3.02875 D90 0.11579 -0.00001 0.00027 -0.00226 -0.00199 0.11380 D91 0.11875 -0.00003 0.00048 -0.00314 -0.00266 0.11609 D92 -3.02186 -0.00003 0.00048 -0.00317 -0.00269 -3.02455 D93 3.14156 0.00000 -0.00002 0.00001 -0.00001 3.14155 D94 0.00023 0.00002 0.00003 0.00048 0.00050 0.00073 D95 -0.00089 0.00002 0.00002 0.00038 0.00041 -0.00048 D96 3.14096 0.00003 0.00006 0.00085 0.00092 -3.14130 D97 3.14159 0.00000 0.00004 0.00002 0.00007 -3.14153 D98 -0.00027 -0.00001 0.00000 -0.00045 -0.00045 -0.00072 D99 -0.00274 0.00000 0.00003 0.00006 0.00009 -0.00265 D100 3.13859 -0.00001 -0.00001 -0.00042 -0.00043 3.13816 D101 -3.13591 0.00000 0.00000 -0.00002 -0.00002 -3.13593 D102 0.01271 0.00000 0.00003 0.00003 0.00006 0.01277 D103 0.00472 -0.00000 0.00001 0.00000 0.00001 0.00472 D104 -3.12985 -0.00000 0.00003 0.00006 0.00009 -3.12976 D105 3.13702 -0.00000 -0.00001 -0.00001 -0.00002 3.13701 D106 -0.00299 -0.00000 -0.00002 -0.00002 -0.00004 -0.00303 D107 -0.00362 0.00000 -0.00001 -0.00003 -0.00005 -0.00366 D108 3.13955 -0.00000 -0.00002 -0.00005 -0.00007 3.13948 D109 -0.00270 0.00000 0.00001 0.00001 0.00001 -0.00268 D110 -3.14039 -0.00000 0.00001 0.00001 0.00002 -3.14037 D111 3.13199 0.00000 -0.00002 -0.00005 -0.00006 3.13193 D112 -0.00570 -0.00000 -0.00001 -0.00005 -0.00006 -0.00576 D113 0.00052 0.00000 0.00000 0.00006 0.00006 0.00059 D114 -3.13981 -0.00000 0.00001 -0.00008 -0.00007 -3.13988 D115 3.14053 0.00000 0.00001 0.00007 0.00008 3.14061 D116 0.00020 0.00000 0.00002 -0.00006 -0.00005 0.00015 D117 -0.00050 -0.00000 -0.00001 0.00001 0.00000 -0.00049 D118 -3.14147 -0.00000 -0.00001 0.00006 0.00005 -3.14141 D119 3.13720 0.00000 -0.00002 0.00002 -0.00000 3.13720 D120 -0.00377 -0.00000 -0.00001 0.00007 0.00005 -0.00372 D121 0.00157 -0.00000 0.00001 -0.00005 -0.00004 0.00154 D122 -3.14064 0.00000 0.00000 -0.00010 -0.00009 -3.14073 D123 -3.14127 0.00000 0.00000 0.00009 0.00009 -3.14118 D124 -0.00030 0.00000 -0.00000 0.00004 0.00004 -0.00027 Item Value Threshold Converged? Maximum Force 0.000445 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.060302 0.001800 NO RMS Displacement 0.007675 0.001200 NO Predicted change in Energy=-9.663589D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750822 -1.698231 2.558747 2 9 0 -3.577074 -1.145560 1.752823 3 9 0 -7.060163 -1.208580 -1.390883 4 8 0 -0.920314 0.293710 -1.307579 5 7 0 -2.139229 2.084135 0.701115 6 7 0 1.561352 -1.012097 0.219931 7 7 0 -1.818123 2.808951 -0.405453 8 7 0 -3.455355 3.837988 0.753517 9 7 0 8.712378 0.921790 -1.615214 10 6 0 -1.588582 -0.202985 -0.158400 11 6 0 -0.888755 -1.553206 0.239930 12 6 0 -1.451309 0.830229 0.993986 13 6 0 -3.074363 -0.472477 -0.478143 14 6 0 -0.814226 -2.527733 -0.948904 15 6 0 0.483221 -1.367530 0.848532 16 6 0 -3.990750 -0.928181 0.470576 17 6 0 -3.577077 -0.278545 -1.769378 18 6 0 2.668342 -0.966179 1.047925 19 6 0 -5.325318 -1.182779 0.200669 20 6 0 -4.910022 -0.519052 -2.094980 21 6 0 -3.115441 2.717208 1.376183 22 6 0 2.414508 -1.306932 2.353347 23 6 0 -5.757287 -0.967440 -1.097025 24 6 0 3.972638 -0.569151 0.488188 25 6 0 -2.637866 3.845783 -0.330990 26 6 0 5.151170 -0.634899 1.251427 27 6 0 4.057868 -0.110993 -0.836782 28 6 0 6.370974 -0.252629 0.716614 29 6 0 5.273600 0.273257 -1.383439 30 6 0 6.441346 0.206025 -0.608938 31 6 0 7.695808 0.601022 -1.165186 32 1 0 -1.515476 -2.004916 1.010639 33 1 0 -0.394005 1.051501 1.141201 34 1 0 -1.863545 0.445348 1.923984 35 1 0 -0.180734 -2.127040 -1.739200 36 1 0 -1.808881 -2.716306 -1.356683 37 1 0 -0.395979 -3.480307 -0.617202 38 1 0 -1.090273 1.251342 -1.369124 39 1 0 -2.897710 0.062593 -2.538242 40 1 0 -5.994059 -1.533714 0.975104 41 1 0 -5.281415 -0.364582 -3.099675 42 1 0 -3.535911 2.338206 2.294651 43 1 0 3.092169 -1.345902 3.191011 44 1 0 -2.639488 4.625655 -1.077092 45 1 0 5.122896 -0.993683 2.272383 46 1 0 3.158010 -0.057941 -1.434390 47 1 0 7.269966 -0.310256 1.317218 48 1 0 5.323263 0.625901 -2.406020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436850 0.000000 3 F 8.766460 4.692416 0.000000 4 O 4.659292 4.300690 6.321515 0.000000 5 N 5.109744 3.688417 6.279651 2.954019 0.000000 6 N 2.568619 5.363859 8.772904 3.193287 4.848968 7 N 5.975002 4.836343 6.677619 2.818923 1.361234 8 N 7.183349 5.084209 6.562084 4.820420 2.193384 9 N 9.363378 12.909230 15.917344 9.658047 11.156783 10 C 3.884772 2.914673 5.698108 1.419120 2.504575 11 C 2.843617 3.111604 6.392542 2.409747 3.873838 12 C 3.700131 2.999742 6.426786 2.422191 1.459893 13 C 5.035594 2.383898 4.154701 2.432063 2.966714 14 C 3.929512 4.104029 6.399002 2.846128 5.074201 15 C 1.762331 4.165694 7.870380 3.062425 4.337392 16 C 5.237933 1.364749 3.600687 3.752656 3.543349 17 C 6.283222 3.627343 3.624929 2.756651 3.708504 18 C 2.548601 6.287628 10.032464 4.473720 5.704159 19 C 6.538019 2.338145 2.354441 4.884557 4.590679 20 C 7.422452 4.120055 2.365228 4.147090 4.719325 21 C 5.986865 3.908445 6.215247 4.230190 1.345172 22 C 1.721383 6.023763 10.188146 5.204371 5.913182 23 C 7.500280 3.592588 1.357198 5.003113 5.063177 24 C 3.992761 7.676568 11.209927 5.283019 6.666347 25 C 7.111250 5.489799 6.799019 4.064594 2.101733 26 C 4.711988 8.757535 12.507101 6.653852 7.800379 27 C 4.998549 8.128266 11.185809 5.016745 6.751868 28 C 6.088459 10.041649 13.629043 7.586747 8.825206 29 C 6.315309 9.496505 12.422463 6.194412 7.910416 30 C 6.785461 10.381398 13.597914 7.395257 8.880867 31 C 8.208963 11.774684 14.868230 8.622776 10.119815 32 H 2.761666 2.353617 6.094670 3.318439 4.147917 33 H 3.298650 3.915748 7.480446 2.616825 2.075046 34 H 3.439879 2.344454 6.381901 3.369819 2.063258 35 H 4.418599 4.969170 6.949204 2.567744 5.246412 36 H 4.787395 3.906760 5.463549 3.138815 5.233345 37 H 3.818062 4.602981 7.083126 3.872307 5.978286 38 H 5.245740 4.655735 6.456878 0.974542 2.465713 39 H 6.510882 4.509368 4.500925 2.340521 3.892988 40 H 6.930253 2.568527 2.615375 5.856024 5.293734 41 H 8.377603 5.202061 2.606961 4.760688 5.505956 42 H 5.893950 3.525889 6.211538 4.898711 2.134158 43 H 2.450674 6.825491 11.139231 6.247052 6.732924 44 H 8.043945 6.495722 7.326604 4.666307 3.141910 45 H 4.437727 8.716793 12.723703 7.141001 8.042406 46 H 4.942697 7.530113 10.282846 4.095421 6.099968 47 H 6.779905 10.887872 14.611413 8.621776 9.728599 48 H 7.138468 9.982487 12.559660 6.348164 8.213983 6 7 8 9 10 6 N 0.000000 7 N 5.139296 0.000000 8 N 6.998242 2.254474 0.000000 9 N 7.631831 10.766446 12.734552 0.000000 10 C 3.274122 3.030756 4.543776 10.464091 0.000000 11 C 2.509227 4.506512 5.993011 10.087066 1.572107 12 C 3.615169 2.451188 3.622243 10.493657 1.553823 13 C 4.718935 3.514426 4.499139 11.923261 1.543505 14 C 3.050688 5.457412 7.099028 10.153786 2.574680 15 C 1.297627 4.930685 6.528310 8.889884 2.581171 16 C 5.558390 4.410656 4.804484 13.005475 2.586877 17 C 5.558677 3.806158 4.829665 12.348897 2.560288 18 C 1.383152 6.040884 7.788861 6.869287 4.489886 19 C 6.888811 5.348056 5.386140 14.310260 3.879707 20 C 6.890615 4.846642 5.404978 13.706786 3.857746 21 C 6.092375 2.205827 1.326424 12.331638 3.635076 22 C 2.316521 6.516643 7.967744 7.770446 4.853071 23 C 7.436319 5.500583 5.640526 14.601675 4.340912 24 C 2.466265 6.763363 8.641085 5.395585 5.610643 25 C 6.444838 1.323836 1.358125 11.790971 4.186085 26 C 3.754073 7.948358 9.712204 4.829401 6.899160 27 C 2.856785 6.575666 8.635509 4.830845 5.687799 28 C 4.894482 8.814399 10.643836 3.506973 8.007661 29 C 4.243079 7.594652 9.667913 3.507065 6.986921 30 C 5.097567 8.662301 10.629775 2.585053 8.052950 31 C 6.492476 9.796276 11.768934 1.157079 9.373363 32 H 3.328330 5.026950 6.161881 10.957633 2.149175 33 H 2.988410 2.740234 4.157724 9.515296 2.165574 34 H 4.093637 3.318879 3.926049 11.162575 2.198241 35 H 2.848886 5.368792 7.246954 9.402030 2.860586 36 H 4.092494 5.606548 7.079731 11.135505 2.793062 37 H 3.259447 6.451519 8.049603 10.165463 3.517619 38 H 3.831366 1.970932 4.097554 9.811276 1.956843 39 H 5.352168 3.640985 5.039866 11.678371 2.729102 40 H 7.610953 6.180867 5.945529 15.133358 4.739610 41 H 7.632988 5.415213 5.986917 14.130980 4.723794 42 H 6.442909 3.234649 2.151960 12.934986 4.033262 43 H 3.358891 7.369418 8.699665 7.734919 5.868069 44 H 7.149375 2.103842 2.153412 11.952951 5.026347 45 H 4.110657 8.355153 9.961846 5.627329 7.181771 46 H 2.489279 5.834354 7.981341 5.643010 4.917248 47 H 5.855331 9.761681 11.513392 3.492514 8.981248 48 H 4.871410 7.730937 9.867335 3.492709 7.315220 11 12 13 14 15 11 C 0.000000 12 C 2.562387 0.000000 13 C 2.541749 2.549217 0.000000 14 C 1.539020 3.931488 3.090940 0.000000 15 C 1.512346 2.931503 3.900973 2.502042 0.000000 16 C 3.172732 3.132846 1.395528 3.829333 4.511352 17 C 3.590147 3.658476 1.399149 3.655867 4.952309 18 C 3.694644 4.494609 5.962489 4.307442 2.230603 19 C 4.452174 4.437285 2.456037 4.845655 5.847477 20 C 4.763598 4.829592 2.446625 4.703598 6.202520 21 C 4.948297 2.544819 3.689756 6.181507 5.469358 22 C 3.929214 4.621673 6.232283 4.777022 2.449083 23 C 5.082635 5.113256 2.797514 5.185586 6.548985 24 C 4.966199 5.624348 7.113604 5.367993 3.597678 25 C 5.703895 3.501006 4.342758 6.658016 6.189595 26 C 6.192504 6.767984 8.406972 6.634021 4.742238 27 C 5.263873 5.881210 7.150385 5.439715 4.146958 28 C 7.390696 7.901748 9.523138 7.718624 5.993833 29 C 6.629171 7.154493 8.429956 6.715355 5.533679 30 C 7.585898 8.077932 9.540764 7.760949 6.332419 31 C 8.961571 9.401292 10.845321 9.069540 7.742845 32 H 1.091244 2.835920 2.644800 2.145902 2.104123 33 H 2.800279 1.090195 3.482686 4.166058 2.589767 34 H 2.789349 1.087644 2.842305 4.265415 3.154431 35 H 2.178884 4.222571 3.563837 1.089237 2.777417 36 H 2.179130 4.269825 2.721772 1.091413 3.454837 37 H 2.165924 4.721268 4.029904 1.091950 2.717572 38 H 3.239623 2.427338 2.775250 3.812374 3.775232 39 H 3.790112 3.893324 2.135769 3.684656 4.994616 40 H 5.158003 5.121051 3.429691 5.614316 6.480648 41 H 5.644577 5.731957 3.428578 5.409326 7.058701 42 H 5.135406 2.882931 3.975091 6.450238 5.654835 43 H 4.959799 5.495967 7.228532 5.813394 3.506321 44 H 6.555755 4.484015 5.151582 7.383696 7.026920 45 H 6.370547 6.941262 8.662107 6.926718 4.867617 46 H 4.627686 5.285043 6.318918 4.702578 3.752499 47 H 8.322872 8.801467 10.500227 8.683702 6.884577 48 H 7.094979 7.582652 8.685808 7.052473 6.163755 16 17 18 19 20 16 C 0.000000 17 C 2.368659 0.000000 18 C 6.684181 6.885876 0.000000 19 C 1.385186 2.784794 8.041353 0.000000 20 C 2.755816 1.393055 8.216409 2.425492 0.000000 21 C 3.856832 4.368318 6.864928 4.634144 5.073743 22 C 6.686973 7.345307 1.372833 8.034572 8.605644 23 C 2.362111 2.383265 8.694368 1.384550 1.383771 24 C 7.971497 7.885382 1.473813 9.322617 9.250779 25 C 5.026284 4.467791 7.294671 5.726386 5.227441 26 C 9.179894 9.243081 2.513085 10.543295 10.603747 27 C 8.194951 7.693516 2.492839 9.501011 9.064911 28 C 10.386637 10.254001 3.785288 11.744557 11.629141 29 C 9.524127 8.876255 3.772944 10.815105 10.239150 30 C 10.548952 10.097040 4.284252 11.875968 11.471164 31 C 11.899152 11.323277 5.712214 13.213524 12.689603 32 H 2.752818 3.867693 4.310997 3.980811 4.834832 33 H 4.159982 4.513584 3.668474 5.494948 5.773553 34 H 2.919585 4.135352 4.826788 4.195769 5.134507 35 H 4.564712 3.866909 4.151252 5.578662 5.007831 36 H 3.361074 3.039656 5.374998 4.140336 3.871703 37 H 4.540814 4.658130 4.299250 5.499631 5.597272 38 H 4.067872 2.947024 4.988658 5.130770 4.272194 39 H 3.351022 1.081233 6.700739 3.865988 2.141072 40 H 2.152781 3.866450 8.681278 1.081720 3.410292 41 H 3.837987 2.163760 8.986831 3.400536 1.082222 42 H 3.768741 4.833779 7.139050 4.470354 5.414883 43 H 7.598882 8.379949 2.217349 8.934363 9.626030 44 H 5.921678 5.040785 7.997334 6.525661 5.714843 45 H 9.290282 9.619604 2.743153 10.653306 10.952560 46 H 7.449227 6.747020 2.688226 8.712379 8.108153 47 H 11.309393 11.277696 4.655932 12.674745 12.650644 48 H 9.871212 8.968801 4.638218 11.111185 10.301834 21 22 23 24 25 21 C 0.000000 22 C 6.908610 0.000000 23 C 5.164566 8.876855 0.000000 24 C 7.863178 2.539863 9.866254 0.000000 25 C 2.101475 7.699520 5.786597 7.991336 0.000000 26 C 8.921270 3.025752 11.163344 1.405630 9.124123 27 C 8.021988 3.782568 9.855886 1.404534 7.793891 28 C 9.962281 4.409543 12.283931 2.429893 9.952570 29 C 9.163210 4.963363 11.104136 2.430050 8.744248 30 C 10.078637 5.222986 12.264660 2.810534 9.785559 31 C 11.305747 6.626649 13.544389 4.238507 10.863202 32 H 4.999197 4.211274 4.848872 5.696821 6.106587 33 H 3.199377 3.862544 6.152282 4.703245 3.874309 34 H 2.651166 4.642906 5.126762 6.095224 4.153004 35 H 6.464121 4.914956 5.731929 4.963745 6.610231 36 H 6.220830 5.795487 4.326183 6.437374 6.693300 37 H 7.055371 4.631043 5.940401 5.364842 7.666784 38 H 3.713055 5.717084 5.174751 5.691825 3.194352 39 H 4.734670 7.350027 3.363815 7.533927 4.387710 40 H 5.149529 8.523790 2.161121 10.025095 6.473709 41 H 5.849972 9.478960 2.144877 9.927340 5.690442 42 H 1.078898 6.978392 5.231183 8.251929 3.158048 43 H 7.637859 1.078158 9.840903 2.946832 8.496551 44 H 3.144400 8.515067 6.403419 8.553147 1.079291 45 H 9.079873 2.727644 11.389995 2.164873 9.509332 46 H 7.413297 4.057058 8.967917 2.149711 7.074513 47 H 10.817842 5.063832 13.265360 3.409794 10.869884 48 H 9.481053 5.903242 11.270794 3.410099 8.834759 26 27 28 29 30 26 C 0.000000 27 C 2.414623 0.000000 28 C 1.385668 2.789903 0.000000 29 C 2.789670 1.387259 2.427141 0.000000 30 C 2.415091 2.415239 1.404423 1.402855 0.000000 31 C 3.720578 3.721481 2.454603 2.454008 1.427974 32 H 6.810221 6.169447 8.084124 7.550711 8.415599 33 H 5.796987 5.008291 6.902606 6.253097 7.106324 34 H 7.129200 6.557017 8.351779 7.868132 8.685861 35 H 6.292816 4.779597 7.243570 5.969736 7.111443 36 H 7.718602 6.440240 8.790808 7.687636 8.784383 37 H 6.508378 5.589029 7.615026 6.842550 7.767761 38 H 7.027148 5.351888 7.891923 6.438613 7.641718 39 H 8.923708 7.162762 9.828630 8.255196 9.537335 40 H 11.184827 10.312531 12.433907 11.652811 12.656033 41 H 11.306811 9.612865 12.261923 10.712639 11.998019 42 H 9.240835 8.571459 10.360936 9.767284 10.607670 43 H 2.916675 4.322116 4.250699 5.320330 5.297647 44 H 9.684512 8.206592 10.402089 9.036270 10.110086 45 H 1.082533 3.402989 2.127740 3.872065 3.388159 46 H 3.393991 1.081523 3.871415 2.141963 3.395782 47 H 2.144532 3.872596 1.082697 3.408741 2.159453 48 H 3.872486 2.146334 3.408865 1.082818 2.157755 31 32 33 34 35 31 C 0.000000 32 H 9.816969 0.000000 33 H 8.424217 3.258287 0.000000 34 H 10.047310 2.638019 1.771925 0.000000 35 H 8.355340 3.059095 4.294801 4.782044 0.000000 36 H 10.068786 2.489252 4.736842 4.556514 1.773251 37 H 9.079347 2.465749 4.860995 4.901239 1.771029 38 H 8.812476 4.055526 2.612749 3.477375 3.518193 39 H 10.695691 4.333557 4.559033 4.596461 3.579794 40 H 14.019643 4.503443 6.170213 4.677414 6.443154 41 H 13.156099 5.810995 6.623978 6.129842 5.565437 42 H 11.880226 4.959189 3.585753 2.552863 6.889672 43 H 6.630268 5.139915 4.701348 5.419690 5.969007 44 H 11.091608 7.041768 4.768395 5.204182 7.216837 45 H 4.580376 6.832465 5.991539 7.141607 6.745797 46 H 4.593289 5.622309 4.525632 6.062012 3.939707 47 H 2.678451 8.952646 7.786002 9.184777 8.255624 48 H 2.677546 8.084746 6.741741 8.392363 6.190098 36 37 38 39 40 36 H 0.000000 37 H 1.768283 0.000000 38 H 4.032218 4.841068 0.000000 39 H 3.209971 4.743543 2.459022 0.000000 40 H 4.934720 6.137033 6.107296 4.947643 0.000000 41 H 4.541708 6.303800 4.813697 2.485907 4.298668 42 H 6.470159 7.224483 4.537142 5.379829 4.772364 43 H 6.824941 5.587965 6.710688 8.407547 9.354414 44 H 7.394083 8.423268 3.724424 4.798246 7.307700 45 H 8.011684 6.707532 7.543486 9.412117 11.205412 46 H 5.634089 5.001122 4.445942 6.156685 9.578306 47 H 9.765464 8.518093 8.919004 10.880498 13.324724 48 H 7.946002 7.264334 6.526851 8.241311 12.007403 41 42 43 44 45 41 H 0.000000 42 H 6.280971 0.000000 43 H 10.519155 7.635938 0.000000 44 H 5.997756 4.171887 9.312791 0.000000 45 H 11.726229 9.277764 2.256498 10.151381 0.000000 46 H 8.607619 8.028440 4.801823 7.461549 4.298436 47 H 13.305978 11.168559 4.694427 11.326660 2.447309 48 H 10.673397 10.174147 6.339759 9.009411 4.954862 46 47 48 46 H 0.000000 47 H 4.954108 0.000000 48 H 2.469823 4.304480 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2701981 0.0616578 0.0586466 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 3073.3381746772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-24775.chk" B after Tr= 0.000149 -0.000562 -0.000113 Rot= 1.000000 -0.000023 0.000032 -0.000002 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 4.00D-15 for 3042. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2434 908. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3042. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1320 235. Error on total polarization charges = 0.02259 SCF Done: E(RB3LYP) = -1795.82579388 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000018524 -0.000056454 -0.000103051 2 9 -0.000104521 0.000007214 -0.000009438 3 9 -0.000010107 0.000012859 0.000002691 4 8 0.000124147 0.000204972 0.000036598 5 7 0.000062849 0.000146730 0.000107450 6 7 -0.000050285 -0.000050886 0.000017531 7 7 -0.000229513 -0.000123000 -0.000210155 8 7 0.000240773 -0.000124958 -0.000011501 9 7 -0.000011231 -0.000014798 -0.000008336 10 6 -0.000101808 0.000018481 0.000089870 11 6 0.000038359 -0.000130465 0.000005006 12 6 0.000119452 0.000093374 0.000107608 13 6 -0.000058258 -0.000020613 -0.000157178 14 6 0.000010810 -0.000080078 -0.000059622 15 6 -0.000093814 0.000070765 0.000133124 16 6 -0.000117575 -0.000030270 0.000088194 17 6 -0.000037210 0.000038321 0.000000007 18 6 -0.000017967 -0.000046730 0.000059998 19 6 0.000072528 0.000002292 0.000094159 20 6 -0.000023745 -0.000014976 0.000013675 21 6 -0.000234199 -0.000270581 0.000153518 22 6 0.000069610 0.000070725 0.000002325 23 6 0.000054307 0.000005037 -0.000065103 24 6 0.000078869 -0.000044552 0.000062362 25 6 0.000150465 0.000267046 -0.000089349 26 6 0.000054763 0.000020205 0.000033264 27 6 0.000052029 0.000080688 -0.000211232 28 6 -0.000028044 -0.000051723 0.000101079 29 6 -0.000045395 -0.000004138 -0.000031427 30 6 -0.000030777 0.000003962 -0.000067889 31 6 -0.000046869 0.000016610 0.000039321 32 1 0.000108654 0.000015863 -0.000049313 33 1 0.000003987 0.000001010 0.000026566 34 1 0.000005228 0.000030401 -0.000058728 35 1 -0.000006550 -0.000019345 0.000002747 36 1 0.000036731 -0.000010810 0.000001823 37 1 -0.000021275 0.000015674 -0.000008834 38 1 -0.000070617 -0.000015808 -0.000051947 39 1 -0.000019653 0.000010646 0.000015894 40 1 -0.000019784 -0.000007114 0.000001862 41 1 -0.000012319 0.000000250 -0.000015560 42 1 -0.000005914 -0.000018832 0.000006624 43 1 0.000042675 -0.000006362 0.000003001 44 1 0.000009172 -0.000003148 -0.000025329 45 1 -0.000001787 0.000004393 0.000018906 46 1 0.000063975 0.000007281 0.000013306 47 1 0.000000048 -0.000011599 0.000031153 48 1 -0.000018740 0.000012441 -0.000035672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270581 RMS 0.000079549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000272332 RMS 0.000061975 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.20D-06 DEPred=-9.66D-06 R= 6.41D-01 TightC=F SS= 1.41D+00 RLast= 3.25D-02 DXNew= 6.3310D-01 9.7443D-02 Trust test= 6.41D-01 RLast= 3.25D-02 DXMaxT set to 3.76D-01 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00249 0.00272 0.00582 0.00664 0.00777 Eigenvalues --- 0.00884 0.01085 0.01199 0.01479 0.01553 Eigenvalues --- 0.01591 0.01640 0.01696 0.01703 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 0.02871 0.02914 0.03658 0.04741 Eigenvalues --- 0.04860 0.05097 0.05417 0.05496 0.05625 Eigenvalues --- 0.05841 0.06603 0.07557 0.09374 0.12894 Eigenvalues --- 0.14537 0.15856 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16025 0.16037 0.16059 0.16836 Eigenvalues --- 0.17218 0.18552 0.19236 0.21847 0.22088 Eigenvalues --- 0.22383 0.22556 0.23091 0.23621 0.23732 Eigenvalues --- 0.24043 0.24368 0.24612 0.24905 0.24966 Eigenvalues --- 0.24995 0.25000 0.25000 0.25012 0.25387 Eigenvalues --- 0.26184 0.26928 0.27751 0.28404 0.28604 Eigenvalues --- 0.30648 0.30975 0.31761 0.32742 0.34569 Eigenvalues --- 0.34668 0.34699 0.34814 0.35024 0.35185 Eigenvalues --- 0.35387 0.35575 0.35633 0.35642 0.35714 Eigenvalues --- 0.35790 0.35803 0.35907 0.36077 0.36181 Eigenvalues --- 0.36320 0.37905 0.40868 0.41412 0.41682 Eigenvalues --- 0.42246 0.42655 0.43439 0.44864 0.45356 Eigenvalues --- 0.45783 0.46452 0.46699 0.47082 0.47456 Eigenvalues --- 0.47605 0.48076 0.48350 0.48938 0.50230 Eigenvalues --- 0.51354 0.52378 0.52979 0.53998 0.58376 Eigenvalues --- 0.60937 0.65240 1.29782 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-5.69420788D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11143 0.12771 -0.09134 -0.07754 -0.02939 RFO-DIIS coefs: -0.04087 Iteration 1 RMS(Cart)= 0.00258222 RMS(Int)= 0.00000269 Iteration 2 RMS(Cart)= 0.00000351 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33032 -0.00004 -0.00056 0.00009 -0.00047 3.32985 R2 3.25294 0.00004 -0.00025 0.00026 0.00001 3.25295 R3 2.57900 -0.00004 -0.00024 0.00006 -0.00019 2.57882 R4 2.56473 0.00001 0.00067 -0.00029 0.00038 2.56511 R5 2.68175 0.00011 0.00032 0.00000 0.00032 2.68207 R6 1.84162 -0.00000 0.00004 0.00002 0.00006 1.84168 R7 2.57236 0.00015 -0.00010 0.00032 0.00021 2.57258 R8 2.75880 -0.00008 0.00022 -0.00015 0.00008 2.75887 R9 2.54201 -0.00007 -0.00024 -0.00003 -0.00027 2.54174 R10 2.45216 0.00004 0.00025 -0.00010 0.00015 2.45231 R11 2.61378 0.00009 -0.00012 0.00012 -0.00000 2.61378 R12 2.50169 -0.00006 0.00001 -0.00005 -0.00004 2.50165 R13 2.50658 0.00006 0.00017 0.00003 0.00020 2.50678 R14 2.56649 0.00007 -0.00002 0.00002 0.00001 2.56649 R15 2.18656 -0.00001 0.00003 -0.00005 -0.00002 2.18654 R16 2.97085 0.00027 -0.00084 0.00104 0.00020 2.97105 R17 2.93630 -0.00000 -0.00031 0.00022 -0.00008 2.93622 R18 2.91680 0.00027 -0.00029 0.00053 0.00023 2.91704 R19 2.90833 0.00011 -0.00011 0.00021 0.00010 2.90843 R20 2.85792 0.00007 -0.00004 0.00020 0.00015 2.85807 R21 2.06215 -0.00010 0.00009 -0.00014 -0.00004 2.06211 R22 2.06017 0.00001 0.00002 -0.00001 0.00001 2.06018 R23 2.05535 -0.00006 0.00008 -0.00014 -0.00005 2.05530 R24 2.63717 0.00021 0.00002 0.00026 0.00028 2.63745 R25 2.64401 0.00004 -0.00016 0.00005 -0.00011 2.64390 R26 2.05836 -0.00001 0.00006 -0.00010 -0.00004 2.05832 R27 2.06247 -0.00003 0.00001 -0.00002 -0.00000 2.06247 R28 2.06349 -0.00002 0.00003 -0.00004 -0.00001 2.06347 R29 2.61762 -0.00006 0.00011 -0.00011 0.00000 2.61762 R30 2.63249 -0.00000 0.00016 -0.00004 0.00012 2.63261 R31 2.04323 -0.00002 0.00001 -0.00001 -0.00000 2.04323 R32 2.59428 -0.00006 0.00014 -0.00012 0.00002 2.59430 R33 2.78510 0.00008 -0.00012 0.00018 0.00006 2.78516 R34 2.61642 0.00004 -0.00017 0.00012 -0.00005 2.61637 R35 2.04415 0.00002 -0.00003 0.00003 -0.00000 2.04415 R36 2.61495 -0.00005 -0.00015 -0.00002 -0.00017 2.61478 R37 2.04510 0.00002 -0.00006 0.00005 -0.00001 2.04509 R38 2.03882 0.00001 -0.00002 0.00006 0.00004 2.03886 R39 2.03742 0.00003 -0.00004 0.00007 0.00003 2.03745 R40 2.65626 0.00001 0.00006 -0.00006 0.00001 2.65626 R41 2.65419 0.00019 -0.00024 0.00031 0.00008 2.65426 R42 2.03957 0.00002 -0.00003 0.00007 0.00005 2.03961 R43 2.61853 -0.00010 0.00007 -0.00016 -0.00009 2.61844 R44 2.04569 0.00002 -0.00003 0.00008 0.00005 2.04574 R45 2.62154 -0.00009 0.00013 -0.00014 -0.00001 2.62153 R46 2.04378 -0.00006 0.00007 -0.00012 -0.00005 2.04373 R47 2.65397 0.00011 -0.00008 0.00015 0.00007 2.65404 R48 2.04600 0.00002 -0.00003 0.00005 0.00002 2.04602 R49 2.65101 0.00002 -0.00003 0.00001 -0.00002 2.65099 R50 2.04623 0.00004 -0.00006 0.00009 0.00003 2.04626 R51 2.69848 -0.00006 0.00003 -0.00004 -0.00002 2.69846 A1 1.55910 0.00007 0.00006 0.00015 0.00021 1.55931 A2 1.88909 0.00001 -0.00054 0.00031 -0.00023 1.88886 A3 2.10513 -0.00008 0.00009 0.00001 0.00010 2.10522 A4 1.90557 0.00011 0.00012 0.00006 0.00018 1.90575 A5 2.27249 -0.00004 -0.00020 -0.00007 -0.00028 2.27221 A6 1.96499 0.00004 -0.00025 0.00029 0.00003 1.96502 A7 1.79798 0.00004 -0.00045 0.00063 0.00018 1.79816 A8 1.79821 0.00024 -0.00069 0.00120 0.00051 1.79872 A9 1.87146 0.00004 -0.00031 0.00034 0.00003 1.87150 A10 1.90312 -0.00011 -0.00011 -0.00069 -0.00080 1.90231 A11 1.92480 -0.00001 0.00023 -0.00041 -0.00018 1.92462 A12 1.92182 0.00000 -0.00004 0.00045 0.00041 1.92223 A13 1.90820 0.00004 0.00035 0.00002 0.00037 1.90857 A14 1.93347 0.00004 -0.00013 0.00029 0.00016 1.93363 A15 1.94946 0.00006 0.00003 0.00020 0.00023 1.94969 A16 1.98270 -0.00000 -0.00028 0.00045 0.00017 1.98287 A17 1.85335 -0.00000 0.00015 -0.00004 0.00011 1.85346 A18 1.92268 -0.00003 0.00007 0.00007 0.00013 1.92281 A19 1.88732 -0.00001 0.00002 -0.00029 -0.00027 1.88704 A20 1.86253 -0.00002 0.00003 -0.00046 -0.00043 1.86210 A21 1.96137 -0.00016 -0.00022 -0.00014 -0.00037 1.96100 A22 1.88573 0.00003 0.00009 -0.00007 0.00002 1.88575 A23 1.87221 0.00005 -0.00005 0.00006 0.00000 1.87222 A24 1.89736 0.00004 0.00016 -0.00005 0.00012 1.89748 A25 1.94482 0.00006 0.00009 0.00010 0.00019 1.94501 A26 1.90069 -0.00002 -0.00006 0.00010 0.00004 1.90073 A27 2.15111 0.00013 -0.00041 0.00036 -0.00005 2.15106 A28 2.10928 -0.00007 0.00028 -0.00025 0.00003 2.10931 A29 2.02274 -0.00007 0.00014 -0.00011 0.00003 2.02277 A30 1.93444 0.00002 0.00022 -0.00014 0.00007 1.93452 A31 1.93252 0.00002 -0.00006 0.00007 0.00001 1.93252 A32 1.91377 -0.00001 0.00002 0.00002 0.00004 1.91381 A33 1.89917 -0.00002 -0.00011 0.00006 -0.00005 1.89913 A34 1.89499 -0.00001 -0.00010 0.00007 -0.00003 1.89496 A35 1.88793 -0.00002 0.00003 -0.00007 -0.00005 1.88788 A36 1.97723 -0.00007 0.00019 -0.00028 -0.00009 1.97714 A37 2.10045 0.00006 -0.00020 0.00025 0.00005 2.10050 A38 2.20485 0.00001 0.00003 -0.00003 -0.00001 2.20484 A39 2.08484 0.00012 -0.00011 0.00027 0.00017 2.08500 A40 2.03290 -0.00012 0.00020 -0.00027 -0.00008 2.03283 A41 2.16544 -0.00000 -0.00009 0.00000 -0.00009 2.16535 A42 2.13598 0.00004 -0.00004 0.00007 0.00003 2.13601 A43 2.06488 -0.00002 0.00033 -0.00025 0.00008 2.06496 A44 2.08229 -0.00002 -0.00029 0.00018 -0.00011 2.08218 A45 1.99656 -0.00000 0.00005 -0.00004 0.00001 1.99656 A46 2.08274 0.00015 -0.00018 0.00038 0.00020 2.08294 A47 2.20388 -0.00014 0.00013 -0.00034 -0.00020 2.20368 A48 2.04276 0.00000 -0.00013 0.00005 -0.00008 2.04268 A49 2.11269 0.00001 -0.00004 0.00009 0.00005 2.11274 A50 2.12774 -0.00002 0.00017 -0.00014 0.00003 2.12777 A51 2.06377 -0.00000 -0.00016 0.00003 -0.00013 2.06364 A52 2.11848 0.00001 -0.00013 0.00012 -0.00001 2.11847 A53 2.10093 -0.00000 0.00030 -0.00015 0.00015 2.10108 A54 1.92629 -0.00021 0.00036 -0.00076 -0.00040 1.92589 A55 2.14686 0.00010 -0.00005 0.00026 0.00021 2.14706 A56 2.21003 0.00011 -0.00030 0.00049 0.00019 2.21022 A57 1.92686 -0.00003 -0.00004 -0.00013 -0.00017 1.92669 A58 2.10197 0.00004 -0.00012 0.00027 0.00015 2.10212 A59 2.25434 -0.00001 0.00016 -0.00014 0.00002 2.25436 A60 2.06554 -0.00002 -0.00018 0.00002 -0.00016 2.06538 A61 2.08197 -0.00002 -0.00011 0.00003 -0.00008 2.08189 A62 2.13567 0.00003 0.00029 -0.00005 0.00024 2.13591 A63 2.12137 -0.00017 0.00026 -0.00047 -0.00021 2.12116 A64 2.09422 0.00013 -0.00012 0.00032 0.00020 2.09442 A65 2.06759 0.00004 -0.00014 0.00015 0.00001 2.06760 A66 1.99670 -0.00018 0.00066 -0.00112 -0.00045 1.99624 A67 2.12701 0.00006 -0.00027 0.00046 0.00019 2.12720 A68 2.15947 0.00011 -0.00040 0.00067 0.00027 2.15974 A69 2.11251 -0.00002 0.00007 -0.00008 -0.00001 2.11249 A70 2.10099 0.00001 0.00001 -0.00001 0.00001 2.10100 A71 2.06966 0.00001 -0.00008 0.00009 0.00001 2.06967 A72 2.11211 -0.00002 0.00010 -0.00010 0.00000 2.11211 A73 2.07919 0.00003 0.00009 0.00001 0.00010 2.07929 A74 2.09189 -0.00002 -0.00019 0.00009 -0.00010 2.09179 A75 2.09265 -0.00002 0.00005 -0.00004 0.00001 2.09266 A76 2.09688 -0.00002 -0.00003 -0.00004 -0.00006 2.09681 A77 2.09365 0.00004 -0.00002 0.00007 0.00006 2.09371 A78 2.09284 -0.00005 0.00005 -0.00008 -0.00004 2.09281 A79 2.09732 0.00001 -0.00006 0.00002 -0.00004 2.09728 A80 2.09302 0.00005 0.00001 0.00007 0.00008 2.09309 A81 2.08866 0.00008 -0.00012 0.00015 0.00003 2.08869 A82 2.09672 -0.00004 0.00010 -0.00010 -0.00000 2.09672 A83 2.09780 -0.00004 0.00002 -0.00005 -0.00003 2.09777 A84 3.14117 0.00001 -0.00004 0.00059 0.00055 3.14172 A85 3.14066 0.00003 -0.00006 0.00101 0.00095 3.14161 D1 0.00805 0.00004 -0.00009 0.00147 0.00138 0.00943 D2 3.11327 0.00000 0.00039 -0.00024 0.00016 3.11343 D3 -0.00494 -0.00004 -0.00002 -0.00120 -0.00122 -0.00616 D4 3.13163 -0.00000 -0.00013 -0.00005 -0.00018 3.13145 D5 -2.76897 -0.00002 -0.00135 -0.00202 -0.00338 -2.77235 D6 -0.68855 -0.00005 -0.00164 -0.00168 -0.00331 -0.69186 D7 1.43810 -0.00008 -0.00172 -0.00202 -0.00375 1.43435 D8 3.13728 0.00011 0.00001 0.00274 0.00275 3.14003 D9 -0.00549 0.00014 -0.00016 0.00344 0.00327 -0.00222 D10 -1.01205 0.00005 0.00204 0.00117 0.00322 -1.00883 D11 1.08118 0.00002 0.00217 0.00098 0.00315 1.08433 D12 3.12780 0.00004 0.00211 0.00110 0.00321 3.13101 D13 2.13100 0.00002 0.00226 0.00032 0.00258 2.13358 D14 -2.05895 -0.00001 0.00238 0.00013 0.00251 -2.05644 D15 -0.01234 0.00000 0.00233 0.00024 0.00257 -0.00977 D16 0.00178 -0.00014 0.00020 -0.00333 -0.00313 -0.00135 D17 -3.13581 -0.00004 -0.00026 -0.00112 -0.00138 -3.13719 D18 -3.14114 -0.00010 0.00000 -0.00255 -0.00255 3.13950 D19 0.00445 -0.00001 -0.00046 -0.00034 -0.00080 0.00366 D20 -0.00879 -0.00002 0.00017 -0.00131 -0.00114 -0.00992 D21 -3.11142 0.00001 -0.00034 0.00051 0.00017 -3.11125 D22 0.00495 -0.00001 -0.00020 0.00037 0.00017 0.00512 D23 -3.13376 -0.00001 0.00000 0.00011 0.00011 -3.13365 D24 0.00760 -0.00010 0.00009 -0.00253 -0.00244 0.00516 D25 -3.13856 -0.00003 0.00000 -0.00069 -0.00068 -3.13924 D26 0.00267 0.00007 -0.00014 0.00167 0.00153 0.00420 D27 3.14009 -0.00003 0.00034 -0.00065 -0.00031 3.13978 D28 -0.00662 0.00002 0.00003 0.00062 0.00065 -0.00597 D29 3.13964 -0.00005 0.00011 -0.00127 -0.00115 3.13849 D30 -0.92207 -0.00004 0.00146 -0.00063 0.00083 -0.92124 D31 1.26576 -0.00003 0.00135 -0.00001 0.00134 1.26710 D32 -2.97575 -0.00006 0.00133 -0.00036 0.00097 -2.97478 D33 -2.99043 0.00006 0.00179 -0.00024 0.00155 -2.98888 D34 -0.80259 0.00007 0.00169 0.00037 0.00206 -0.80053 D35 1.23908 0.00005 0.00166 0.00003 0.00169 1.24077 D36 1.16471 -0.00001 0.00175 -0.00090 0.00085 1.16556 D37 -2.93064 0.00000 0.00164 -0.00029 0.00135 -2.92928 D38 -0.88896 -0.00002 0.00162 -0.00063 0.00099 -0.88798 D39 1.13955 -0.00004 -0.00047 -0.00021 -0.00068 1.13887 D40 -0.94692 -0.00001 -0.00055 -0.00001 -0.00056 -0.94748 D41 -3.04173 -0.00004 -0.00063 -0.00017 -0.00080 -3.04253 D42 -3.09482 -0.00006 -0.00093 0.00005 -0.00088 -3.09570 D43 1.10189 -0.00002 -0.00101 0.00025 -0.00076 1.10114 D44 -0.99291 -0.00006 -0.00109 0.00009 -0.00100 -0.99391 D45 -0.98183 0.00002 -0.00060 0.00056 -0.00004 -0.98187 D46 -3.06830 0.00005 -0.00068 0.00076 0.00009 -3.06822 D47 1.12008 0.00002 -0.00076 0.00061 -0.00016 1.11992 D48 -3.10690 0.00008 0.00077 0.00094 0.00171 -3.10519 D49 0.04551 0.00006 0.00093 0.00021 0.00114 0.04665 D50 1.12270 0.00002 0.00080 0.00075 0.00155 1.12425 D51 -2.00807 -0.00001 0.00096 0.00002 0.00098 -2.00710 D52 -0.99832 -0.00003 0.00070 -0.00001 0.00069 -0.99763 D53 2.15409 -0.00006 0.00086 -0.00074 0.00012 2.15421 D54 1.12763 0.00001 -0.00121 0.00186 0.00065 1.12828 D55 -0.98178 -0.00001 -0.00117 0.00183 0.00066 -0.98112 D56 -3.06369 0.00001 -0.00118 0.00187 0.00069 -3.06300 D57 -1.09304 -0.00002 -0.00091 0.00106 0.00015 -1.09289 D58 3.08074 -0.00003 -0.00088 0.00103 0.00016 3.08089 D59 0.99883 -0.00002 -0.00088 0.00107 0.00019 0.99902 D60 -3.12240 0.00003 -0.00100 0.00175 0.00075 -3.12165 D61 1.05137 0.00002 -0.00096 0.00172 0.00076 1.05213 D62 -1.03053 0.00003 -0.00097 0.00176 0.00079 -1.02975 D63 1.92242 -0.00001 -0.00076 0.00035 -0.00041 1.92200 D64 -1.26065 -0.00005 -0.00021 -0.00160 -0.00181 -1.26246 D65 -2.15871 0.00005 -0.00088 0.00102 0.00013 -2.15858 D66 0.94141 0.00001 -0.00033 -0.00093 -0.00126 0.94015 D67 -0.11389 0.00001 -0.00081 0.00044 -0.00037 -0.11426 D68 2.98623 -0.00003 -0.00025 -0.00151 -0.00176 2.98447 D69 0.00718 0.00001 -0.00007 -0.00011 -0.00018 0.00700 D70 -3.13487 -0.00001 -0.00005 -0.00026 -0.00031 -3.13518 D71 3.13844 0.00003 -0.00022 0.00058 0.00037 3.13881 D72 -0.00360 0.00002 -0.00019 0.00043 0.00024 -0.00336 D73 3.13508 0.00000 0.00010 0.00006 0.00016 3.13525 D74 0.00260 0.00001 0.00029 -0.00007 0.00022 0.00282 D75 0.00355 -0.00002 0.00025 -0.00062 -0.00037 0.00318 D76 -3.12893 -0.00002 0.00043 -0.00075 -0.00031 -3.12924 D77 -3.14048 -0.00002 0.00005 -0.00016 -0.00011 -3.14059 D78 0.00155 -0.00001 -0.00002 -0.00009 -0.00011 0.00144 D79 0.00156 -0.00000 0.00003 -0.00001 0.00002 0.00157 D80 -3.13960 0.00000 -0.00004 0.00006 0.00001 -3.13959 D81 -0.00154 0.00001 -0.00014 0.00039 0.00025 -0.00129 D82 -3.14040 0.00001 0.00000 0.00008 0.00008 -3.14032 D83 3.13085 0.00001 -0.00033 0.00052 0.00019 3.13104 D84 -0.00800 0.00000 -0.00018 0.00020 0.00002 -0.00798 D85 0.00125 0.00003 0.00012 0.00076 0.00088 0.00213 D86 -3.13475 -0.00001 0.00024 -0.00052 -0.00027 -3.13502 D87 3.13974 0.00003 -0.00009 0.00104 0.00095 3.14068 D88 0.00373 -0.00001 0.00003 -0.00024 -0.00021 0.00352 D89 -3.02875 -0.00003 -0.00091 -0.00126 -0.00217 -3.03092 D90 0.11380 -0.00002 -0.00103 -0.00092 -0.00195 0.11185 D91 0.11609 -0.00003 -0.00069 -0.00155 -0.00224 0.11386 D92 -3.02455 -0.00002 -0.00081 -0.00121 -0.00202 -3.02656 D93 3.14155 0.00001 -0.00009 0.00028 0.00019 -3.14145 D94 0.00073 -0.00001 0.00009 -0.00025 -0.00015 0.00057 D95 -0.00048 0.00000 -0.00002 0.00021 0.00019 -0.00029 D96 -3.14130 -0.00001 0.00016 -0.00032 -0.00015 -3.14146 D97 -3.14153 -0.00001 0.00015 -0.00047 -0.00032 3.14133 D98 -0.00072 0.00000 -0.00004 0.00006 0.00003 -0.00070 D99 -0.00265 -0.00001 0.00000 -0.00016 -0.00015 -0.00281 D100 3.13816 0.00001 -0.00018 0.00038 0.00020 3.13836 D101 -3.13593 0.00000 -0.00011 0.00013 0.00002 -3.13591 D102 0.01277 -0.00000 -0.00014 0.00004 -0.00011 0.01266 D103 0.00472 -0.00001 0.00001 -0.00021 -0.00020 0.00453 D104 -3.12976 -0.00001 -0.00002 -0.00030 -0.00032 -3.13009 D105 3.13701 -0.00000 0.00010 -0.00013 -0.00003 3.13697 D106 -0.00303 -0.00000 0.00015 -0.00022 -0.00007 -0.00311 D107 -0.00366 0.00001 -0.00002 0.00020 0.00018 -0.00348 D108 3.13948 0.00000 0.00003 0.00011 0.00014 3.13962 D109 -0.00268 0.00000 -0.00001 0.00013 0.00012 -0.00257 D110 -3.14037 -0.00000 0.00000 -0.00004 -0.00003 -3.14041 D111 3.13193 0.00001 0.00002 0.00022 0.00024 3.13217 D112 -0.00576 0.00000 0.00003 0.00006 0.00009 -0.00567 D113 0.00059 -0.00000 0.00003 -0.00011 -0.00009 0.00050 D114 -3.13988 -0.00000 -0.00004 0.00001 -0.00003 -3.13991 D115 3.14061 -0.00000 -0.00002 -0.00002 -0.00004 3.14057 D116 0.00015 0.00000 -0.00009 0.00010 0.00001 0.00016 D117 -0.00049 -0.00000 0.00002 -0.00004 -0.00002 -0.00051 D118 -3.14141 -0.00001 0.00007 -0.00021 -0.00013 -3.14155 D119 3.13720 0.00000 0.00001 0.00013 0.00013 3.13733 D120 -0.00372 -0.00000 0.00006 -0.00004 0.00001 -0.00370 D121 0.00154 0.00000 -0.00003 0.00003 0.00000 0.00154 D122 -3.14073 0.00000 -0.00008 0.00020 0.00012 -3.14061 D123 -3.14118 -0.00000 0.00004 -0.00009 -0.00005 -3.14124 D124 -0.00027 0.00000 -0.00002 0.00008 0.00006 -0.00020 Item Value Threshold Converged? Maximum Force 0.000272 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.010210 0.001800 NO RMS Displacement 0.002582 0.001200 NO Predicted change in Energy=-2.837527D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750720 -1.699913 2.556522 2 9 0 -3.577143 -1.144806 1.753872 3 9 0 -7.062254 -1.208079 -1.387441 4 8 0 -0.922392 0.294769 -1.308651 5 7 0 -2.139355 2.083638 0.700380 6 7 0 1.561875 -1.012240 0.218629 7 7 0 -1.821697 2.806439 -0.408638 8 7 0 -3.452179 3.839455 0.755625 9 7 0 8.714342 0.921306 -1.612254 10 6 0 -1.589385 -0.203313 -0.159119 11 6 0 -0.888345 -1.553511 0.237565 12 6 0 -1.451125 0.829832 0.993152 13 6 0 -3.075491 -0.472907 -0.477859 14 6 0 -0.813078 -2.526887 -0.952235 15 6 0 0.483398 -1.367628 0.846826 16 6 0 -3.991416 -0.927978 0.471829 17 6 0 -3.579097 -0.279123 -1.768705 18 6 0 2.668533 -0.966288 1.047062 19 6 0 -5.326234 -1.182286 0.202886 20 6 0 -4.912356 -0.519535 -2.093362 21 6 0 -3.113240 2.717808 1.377489 22 6 0 2.414221 -1.307153 2.352372 23 6 0 -5.758857 -0.967361 -1.094632 24 6 0 3.973181 -0.569214 0.488098 25 6 0 -2.638100 3.845678 -0.331458 26 6 0 5.150722 -0.632665 1.253066 27 6 0 4.059817 -0.113153 -0.837547 28 6 0 6.370909 -0.250431 0.719229 29 6 0 5.275983 0.271067 -1.383245 30 6 0 6.442713 0.206017 -0.607045 31 6 0 7.697591 0.601131 -1.162244 32 1 0 -1.514548 -2.006765 1.007756 33 1 0 -0.393722 1.051198 1.139543 34 1 0 -1.862699 0.445189 1.923511 35 1 0 -0.179503 -2.125266 -1.741966 36 1 0 -1.807527 -2.715424 -1.360525 37 1 0 -0.394630 -3.479654 -0.621360 38 1 0 -1.095676 1.251797 -1.370818 39 1 0 -2.900304 0.061775 -2.538180 40 1 0 -5.994627 -1.532678 0.977866 41 1 0 -5.284394 -0.365233 -3.097835 42 1 0 -3.531692 2.339930 2.297367 43 1 0 3.091601 -1.346347 3.190271 44 1 0 -2.640838 4.625090 -1.078074 45 1 0 5.121316 -0.989519 2.274694 46 1 0 3.160789 -0.061724 -1.436496 47 1 0 7.269100 -0.306265 1.321223 48 1 0 5.326693 0.622044 -2.406366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436529 0.000000 3 F 8.765803 4.692318 0.000000 4 O 4.660217 4.301061 6.321603 0.000000 5 N 5.110093 3.687809 6.279278 2.952500 0.000000 6 N 2.568386 5.365077 8.774589 3.195691 4.849293 7 N 5.976346 4.834292 6.673668 2.815539 1.361348 8 N 7.182769 5.084778 6.565286 4.819321 2.193046 9 N 9.363160 12.910470 15.921237 9.661851 11.158047 10 C 3.884663 2.914983 5.698300 1.419292 2.504266 11 C 2.843506 3.113818 6.393521 2.409996 3.874026 12 C 3.700250 2.999641 6.426902 2.421601 1.459934 13 C 5.035167 2.384057 4.154768 2.432155 2.966567 14 C 3.929468 4.107702 6.401630 2.846177 5.074159 15 C 1.762082 4.166579 7.871104 3.063641 4.337224 16 C 5.237335 1.364650 3.600749 3.752882 3.542907 17 C 6.282798 3.627391 3.625011 2.756643 3.708352 18 C 2.548467 6.288078 10.033618 4.475980 5.704211 19 C 6.537347 2.338008 2.354479 4.884696 4.590202 20 C 7.421936 4.120069 2.365265 4.147128 4.719220 21 C 5.986365 3.908537 6.217084 4.229218 1.345029 22 C 1.721387 6.023372 10.188209 5.205980 5.912833 23 C 7.499476 3.592400 1.357397 5.003015 5.062752 24 C 3.992633 7.677297 11.211897 5.285964 6.666767 25 C 7.111829 5.489567 6.799169 4.062944 2.101957 26 C 4.711479 8.757210 12.508404 6.656219 7.799294 27 C 4.998763 8.130371 11.189357 5.021031 6.754320 28 C 6.087953 10.041621 13.631032 7.589585 8.824558 29 C 6.315421 9.498634 12.426584 6.198870 7.912910 30 C 6.785242 10.382493 13.601206 7.398980 8.881818 31 C 8.208718 11.775894 14.872020 8.626669 10.120904 32 H 2.761209 2.356684 6.095236 3.318651 4.149248 33 H 3.299422 3.915866 7.480595 2.616359 2.075098 34 H 3.439785 2.344394 6.382090 3.369521 2.063275 35 H 4.418510 4.972539 6.952639 2.568310 5.246041 36 H 4.787395 3.911247 5.466714 3.138059 5.233396 37 H 3.818146 4.606694 7.085488 3.872618 5.978401 38 H 5.248406 4.654576 6.453783 0.974575 2.463957 39 H 6.510722 4.509508 4.500951 2.340547 3.892973 40 H 6.929634 2.568435 2.615314 5.856218 5.293191 41 H 8.377095 5.202067 2.607034 4.760655 5.505876 42 H 5.892923 3.527158 6.215388 4.898418 2.134164 43 H 2.450790 6.824662 11.138911 6.248657 6.732552 44 H 8.044788 6.495251 7.326015 4.664537 3.142191 45 H 4.436913 8.715421 12.723929 7.142560 8.039906 46 H 4.943307 7.533342 10.287232 4.100707 6.104124 47 H 6.779196 10.887209 14.612934 8.624269 9.727081 48 H 7.138716 9.985371 12.564775 6.353200 8.217663 6 7 8 9 10 6 N 0.000000 7 N 5.140460 0.000000 8 N 6.997717 2.254130 0.000000 9 N 7.632072 10.770818 12.733682 0.000000 10 C 3.275285 3.028999 4.544307 10.466286 0.000000 11 C 2.509365 4.505318 5.993806 10.087524 1.572212 12 C 3.615423 2.451391 3.621942 10.494438 1.553780 13 C 4.720290 3.511538 4.501093 11.926057 1.543629 14 C 3.050488 5.455014 7.100137 10.153688 2.575012 15 C 1.297707 4.930769 6.527694 8.890148 2.581470 16 C 5.559698 4.407807 4.806218 13.007672 2.587081 17 C 5.560266 3.802490 4.832291 12.352900 2.560366 18 C 1.383150 6.042739 7.787375 6.869263 4.490754 19 C 6.890225 5.344686 5.388459 14.312847 3.879881 20 C 6.892294 4.842785 5.408294 13.711104 3.857905 21 C 6.092037 2.205945 1.326531 12.331167 3.635416 22 C 2.316533 6.518268 7.965665 7.770187 4.853340 23 C 7.437727 5.496670 5.643553 14.605084 4.340904 24 C 2.466432 6.766076 8.639670 5.395529 5.612033 25 C 6.445289 1.323816 1.358129 11.792808 4.186147 26 C 3.754192 7.950052 9.708615 4.829521 6.899830 27 C 2.857198 6.580288 8.636631 4.830619 5.690508 28 C 4.894667 8.816764 10.640562 3.507201 8.008745 29 C 4.243522 7.599673 9.668969 3.506788 6.989764 30 C 5.097888 8.666142 10.628622 2.585031 8.054985 31 C 6.492826 9.800416 11.767852 1.157066 9.375570 32 H 3.328090 5.026673 6.164111 10.957566 2.149334 33 H 2.988347 2.741687 4.156432 9.515571 2.165624 34 H 4.093706 3.319051 3.925741 11.162532 2.198318 35 H 2.848711 5.366216 7.247501 9.402069 2.861307 36 H 4.092363 5.603326 7.081625 11.135480 2.793147 37 H 3.259084 6.449553 8.050717 10.164826 3.517886 38 H 3.835985 1.967182 4.095221 9.818552 1.956862 39 H 5.353928 3.637515 5.042280 11.683155 2.729233 40 H 7.612360 6.177676 5.947541 15.135539 4.739843 41 H 7.634720 5.411243 5.990456 14.136008 4.723914 42 H 6.442252 3.234838 2.152176 12.933019 4.034224 43 H 3.358921 7.371450 8.697189 7.734450 5.868268 44 H 7.150086 2.103956 2.153590 11.955897 5.026282 45 H 4.110662 8.355537 9.956474 5.627562 7.181578 46 H 2.489868 5.840206 7.984731 5.642623 4.920964 47 H 5.855470 9.763397 11.508810 3.492985 8.981913 48 H 4.871893 7.737052 9.870082 3.492326 7.318706 11 12 13 14 15 11 C 0.000000 12 C 2.562803 0.000000 13 C 2.542272 2.549425 0.000000 14 C 1.539074 3.931818 3.092310 0.000000 15 C 1.512426 2.931317 3.901412 2.502269 0.000000 16 C 3.174148 3.132850 1.395677 3.832271 4.511970 17 C 3.590172 3.658675 1.399091 3.656492 4.952749 18 C 3.694794 4.494500 5.963441 4.307467 2.230691 19 C 4.453523 4.437297 2.456109 4.848797 5.848148 20 C 4.763925 4.829853 2.446650 4.704861 6.203074 21 C 4.949117 2.544563 3.691125 6.182653 5.468839 22 C 3.929382 4.621156 6.232425 4.777409 2.449163 23 C 5.083326 5.113247 2.797381 5.187787 6.549444 24 C 4.966493 5.624545 7.115205 5.367990 3.597880 25 C 5.704093 3.501262 4.343147 6.657752 6.189561 26 C 6.192700 6.766893 8.407866 6.634631 4.742269 27 C 5.264486 5.883125 7.153421 5.439152 4.147480 28 C 7.390994 7.901027 9.524547 7.719178 5.993930 29 C 6.629861 7.156358 8.433288 6.714982 5.534204 30 C 7.586416 8.078517 9.543261 7.761083 6.332734 31 C 8.962157 9.401970 10.848099 9.069735 7.743188 32 H 1.091221 2.837344 2.645055 2.145728 2.103850 33 H 2.800487 1.090199 3.482926 4.165823 2.589544 34 H 2.790445 1.087617 2.842594 4.266714 3.154318 35 H 2.178968 4.222617 3.565811 1.089216 2.777643 36 H 2.179181 4.270323 2.723181 1.091411 3.455039 37 H 2.165995 4.721705 4.030898 1.091943 2.717933 38 H 3.240314 2.427499 2.773382 3.812287 3.777937 39 H 3.789708 3.893628 2.135767 3.684143 4.995088 40 H 5.159709 5.121045 3.429811 5.618024 6.481453 41 H 5.644656 5.732216 3.428574 5.410085 7.059219 42 H 5.137018 2.882730 3.977694 6.452649 5.654291 43 H 4.959977 5.495403 7.228493 5.813824 3.506410 44 H 6.555704 4.484348 5.151578 7.382908 7.027002 45 H 6.370558 6.938974 8.662049 6.927741 4.867448 46 H 4.628541 5.288460 6.322914 4.701399 3.753314 47 H 8.323091 8.800038 10.501192 8.684547 6.884569 48 H 7.095781 7.585428 8.689923 7.051741 6.164378 16 17 18 19 20 16 C 0.000000 17 C 2.368758 0.000000 18 C 6.684854 6.887208 0.000000 19 C 1.385187 2.784845 8.042113 0.000000 20 C 2.755932 1.393118 8.217769 2.425549 0.000000 21 C 3.857871 4.370030 6.863720 4.635490 5.075827 22 C 6.686733 7.345746 1.372843 8.034334 8.606022 23 C 2.362033 2.383149 8.695272 1.384525 1.383681 24 C 7.972690 7.887600 1.473844 9.323965 9.253063 25 C 5.026383 4.468236 7.294909 5.726431 5.227966 26 C 9.180208 9.244774 2.512967 10.543793 10.605513 27 C 8.197607 7.697247 2.493042 9.503868 9.068743 28 C 10.387399 10.256377 3.785171 11.745557 11.631645 29 C 9.526998 8.880526 3.773094 10.818274 10.243611 30 C 10.550874 10.100569 4.284250 11.878193 11.474892 31 C 11.901313 11.327239 5.712203 13.216057 12.693842 32 H 2.754246 3.867279 4.310720 3.982025 4.834654 33 H 4.160093 4.513787 3.668271 5.495038 5.773814 34 H 2.919657 4.135591 4.826230 4.195867 5.134819 35 H 4.567830 3.868618 4.151291 5.582159 5.010164 36 H 3.364797 3.039842 5.375042 4.144401 3.872846 37 H 4.543455 4.658394 4.299257 5.502544 5.598119 38 H 4.065965 2.944386 4.993528 5.128248 4.269278 39 H 3.351163 1.081232 6.702449 3.866041 2.141060 40 H 2.152811 3.866503 8.681932 1.081720 3.410310 41 H 3.838096 2.163801 8.988353 3.400601 1.082214 42 H 3.771360 4.836799 7.137025 4.473616 5.418605 43 H 7.598295 8.380253 2.217381 8.933719 9.626200 44 H 5.921387 5.040695 7.998071 6.525169 5.714698 45 H 9.289563 9.620339 2.742948 10.652738 10.953327 46 H 7.452927 6.751569 2.688608 8.716237 8.112751 47 H 11.309607 11.279706 4.655750 12.675193 12.652776 48 H 9.874903 8.973952 4.638403 11.115244 10.307244 21 22 23 24 25 21 C 0.000000 22 C 6.906775 0.000000 23 C 5.166347 8.876739 0.000000 24 C 7.862118 2.539769 9.867934 0.000000 25 C 2.101987 7.699387 5.786787 7.991995 0.000000 26 C 8.918197 3.025202 11.164346 1.405633 9.123159 27 C 8.023309 3.782750 9.859114 1.404575 7.796831 28 C 9.959561 4.408991 12.285573 2.429844 9.952101 29 C 9.164457 4.963396 11.107866 2.430080 8.747389 30 C 10.077882 5.222698 12.267553 2.810499 9.786942 31 C 11.305072 6.626317 13.547720 4.238463 10.864796 32 H 5.001411 4.211019 4.849180 5.696646 6.107942 33 H 3.198435 3.862294 6.152299 4.703186 3.874300 34 H 2.650810 4.641839 5.126844 6.094827 4.153247 35 H 6.464765 4.915314 5.734891 4.963796 6.609569 36 H 6.222670 5.795860 4.328906 6.437408 6.693048 37 H 7.056542 4.631683 5.942266 5.364638 7.666661 38 H 3.711192 5.720992 5.171672 5.697804 3.191795 39 H 4.736277 7.350894 3.363670 7.536664 4.388199 40 H 5.150604 8.523430 2.161116 10.026233 6.473587 41 H 5.852143 9.479485 2.144876 9.929916 5.691000 42 H 1.078920 6.975537 5.234892 8.249830 3.158560 43 H 7.635679 1.078172 9.840459 2.946669 8.496422 44 H 3.144945 8.515462 6.402954 8.554469 1.079317 45 H 9.075085 2.726772 11.389952 2.164900 9.506824 46 H 7.416721 4.057582 8.972019 2.149788 7.079266 47 H 10.813934 5.063091 13.266539 3.409739 10.868422 48 H 9.483790 5.903379 11.275472 3.410134 8.839400 26 27 28 29 30 26 C 0.000000 27 C 2.414669 0.000000 28 C 1.385620 2.789900 0.000000 29 C 2.789724 1.387254 2.427184 0.000000 30 C 2.415086 2.415200 1.404458 1.402846 0.000000 31 C 3.720554 3.721428 2.454625 2.453970 1.427964 32 H 6.809857 6.169640 8.083836 7.550942 8.415580 33 H 5.795614 5.009851 6.901532 6.254488 7.106458 34 H 7.127366 6.558306 8.350239 7.869291 8.685665 35 H 6.293597 4.778955 7.244335 5.969374 7.111727 36 H 7.719196 6.439803 8.791382 7.687378 8.784589 37 H 6.509205 5.587680 7.615615 6.841362 7.767473 38 H 7.032315 5.359718 7.897777 6.446707 7.648811 39 H 8.926075 7.167011 9.831764 8.260106 9.541595 40 H 11.185016 10.315165 12.434531 11.655686 12.657900 41 H 11.309001 9.617002 12.264960 10.717568 12.002307 42 H 9.236406 8.571832 10.356737 9.767407 10.605561 43 H 2.915834 4.322213 4.249817 5.320207 5.297111 44 H 9.684349 8.210212 10.402528 9.040282 10.112417 45 H 1.082559 3.403063 2.127723 3.872147 3.388187 46 H 3.394046 1.081498 3.871387 2.141876 3.395688 47 H 2.144460 3.872605 1.082710 3.408808 2.159529 48 H 3.872558 2.146319 3.408951 1.082836 2.157808 31 32 33 34 35 31 C 0.000000 32 H 9.817002 0.000000 33 H 8.424378 3.259564 0.000000 34 H 10.047156 2.640435 1.771933 0.000000 35 H 8.355712 3.058979 4.294055 4.782897 0.000000 36 H 10.069068 2.489335 4.736732 4.558225 1.773203 37 H 9.079064 2.465286 4.861008 4.902651 1.770989 38 H 8.819774 4.056020 2.614363 3.477290 3.518761 39 H 10.700443 4.332763 4.559337 4.596772 3.580484 40 H 14.021771 4.505193 6.170307 4.677503 6.447040 41 H 13.161015 5.810528 6.624222 6.130146 5.567406 42 H 11.878094 4.962432 3.584444 2.552518 6.891397 43 H 6.629646 5.139664 4.701190 5.418429 5.969405 44 H 11.094253 7.042778 4.768654 5.204477 7.215694 45 H 4.580383 6.831882 5.989051 7.138500 6.747011 46 H 4.593165 5.622840 4.528699 6.064819 3.938155 47 H 2.678541 8.952231 7.784250 9.182439 8.256729 48 H 2.677580 8.085137 6.743945 8.394431 6.189291 36 37 38 39 40 36 H 0.000000 37 H 1.768245 0.000000 38 H 4.030594 4.841465 0.000000 39 H 3.208406 4.742818 2.456739 0.000000 40 H 4.939511 6.140701 6.104862 4.947697 0.000000 41 H 4.542053 6.304152 4.810689 2.485847 4.298686 42 H 6.473757 7.226872 4.535833 5.382486 4.775378 43 H 6.825363 5.588680 6.714699 8.408382 9.353556 44 H 7.393060 8.422643 3.721872 4.798237 7.307045 45 H 8.012642 6.709215 7.547466 9.413573 11.204507 46 H 5.633122 4.998769 4.455014 6.161640 9.581988 47 H 9.766319 8.519201 8.924355 10.883346 13.324731 48 H 7.945412 7.262486 6.535730 8.247105 12.011168 41 42 43 44 45 41 H 0.000000 42 H 6.284749 0.000000 43 H 10.519513 7.632427 0.000000 44 H 5.997595 4.172430 9.313307 0.000000 45 H 11.727429 9.271477 2.255072 10.149676 0.000000 46 H 8.612391 8.031125 4.802293 7.466831 4.298535 47 H 13.308710 11.162988 4.693251 11.326153 2.447227 48 H 10.679326 10.175815 6.339759 9.015004 4.954961 46 47 48 46 H 0.000000 47 H 4.954093 0.000000 48 H 2.469682 4.304605 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2702975 0.0616397 0.0586289 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 3073.1980091800 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-24775.chk" B after Tr= -0.000100 -0.000197 0.000249 Rot= 1.000000 -0.000038 -0.000010 0.000017 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42729228. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2999. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1458 728. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2999. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1651 1446. Error on total polarization charges = 0.02259 SCF Done: E(RB3LYP) = -1795.82579650 A.U. after 10 cycles NFock= 10 Conv=0.73D-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 -0.000011932 0.000035771 0.000030786 2 9 -0.000039639 -0.000006966 0.000011558 3 9 0.000096590 0.000020682 0.000020239 4 8 0.000136255 -0.000012704 0.000039406 5 7 -0.000097138 -0.000090877 -0.000154480 6 7 -0.000088470 0.000037426 0.000014059 7 7 0.000098386 0.000072597 0.000072757 8 7 0.000043603 -0.000068769 0.000016975 9 7 0.000020218 0.000022270 0.000010881 10 6 -0.000024534 0.000083596 -0.000051771 11 6 0.000022395 -0.000120916 0.000027967 12 6 0.000051389 0.000032587 0.000067919 13 6 -0.000047834 -0.000046650 -0.000004246 14 6 0.000003215 -0.000037574 -0.000054959 15 6 -0.000006483 -0.000028911 -0.000006075 16 6 -0.000095818 -0.000012701 -0.000006502 17 6 -0.000064957 0.000007952 -0.000046410 18 6 -0.000021321 -0.000022296 0.000047601 19 6 0.000111244 0.000000515 0.000089830 20 6 0.000053160 0.000008094 0.000017472 21 6 -0.000006028 0.000102670 0.000148521 22 6 0.000053535 -0.000019505 -0.000037658 23 6 -0.000140494 -0.000011163 -0.000080634 24 6 0.000052223 -0.000009191 0.000052363 25 6 -0.000070016 -0.000010947 -0.000032863 26 6 0.000034204 0.000002415 0.000040883 27 6 0.000047903 0.000053490 -0.000172137 28 6 0.000002473 -0.000031580 0.000081165 29 6 -0.000045370 0.000000645 -0.000031441 30 6 -0.000014282 0.000022760 -0.000019471 31 6 -0.000076281 -0.000047076 -0.000011598 32 1 0.000045347 0.000037854 -0.000028717 33 1 0.000000712 -0.000006723 0.000013042 34 1 -0.000001705 0.000032775 -0.000037472 35 1 -0.000002076 -0.000009479 -0.000003334 36 1 0.000026928 -0.000003347 0.000006367 37 1 -0.000017965 0.000017640 0.000003774 38 1 -0.000039325 0.000021749 -0.000034580 39 1 -0.000015614 0.000005314 0.000018700 40 1 -0.000018747 -0.000004332 0.000000827 41 1 -0.000018323 -0.000000822 -0.000014515 42 1 0.000004519 0.000000925 -0.000007267 43 1 0.000020625 -0.000014333 -0.000002391 44 1 0.000007221 -0.000016917 -0.000000624 45 1 0.000005828 0.000008404 -0.000002808 46 1 0.000040460 0.000002884 0.000013732 47 1 -0.000001293 -0.000006994 0.000017831 48 1 -0.000012791 0.000009757 -0.000022704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172137 RMS 0.000049374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000179948 RMS 0.000033047 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= -2.62D-06 DEPred=-2.84D-06 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-02 DXNew= 6.3310D-01 4.2961D-02 Trust test= 9.23D-01 RLast= 1.43D-02 DXMaxT set to 3.76D-01 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00248 0.00280 0.00433 0.00636 0.00745 Eigenvalues --- 0.00877 0.01066 0.01197 0.01474 0.01494 Eigenvalues --- 0.01598 0.01646 0.01696 0.01737 0.01754 Eigenvalues --- 0.01939 0.02042 0.02053 0.02113 0.02118 Eigenvalues --- 0.02138 0.02147 0.02154 0.02156 0.02162 Eigenvalues --- 0.02186 0.02195 0.02227 0.02238 0.02279 Eigenvalues --- 0.02284 0.02287 0.02356 0.02459 0.02475 Eigenvalues --- 0.02515 0.02908 0.03616 0.04038 0.04756 Eigenvalues --- 0.04864 0.05296 0.05478 0.05588 0.05638 Eigenvalues --- 0.05872 0.06850 0.07684 0.09429 0.12912 Eigenvalues --- 0.14982 0.15912 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16008 0.16025 0.16035 0.16092 0.16864 Eigenvalues --- 0.17264 0.18627 0.19205 0.21932 0.22214 Eigenvalues --- 0.22623 0.23051 0.23170 0.23635 0.23932 Eigenvalues --- 0.24089 0.24452 0.24657 0.24946 0.24975 Eigenvalues --- 0.25000 0.25000 0.25010 0.25215 0.25435 Eigenvalues --- 0.26369 0.26935 0.27806 0.28518 0.29231 Eigenvalues --- 0.30622 0.30967 0.31975 0.32392 0.34569 Eigenvalues --- 0.34676 0.34762 0.34857 0.35013 0.35183 Eigenvalues --- 0.35387 0.35585 0.35632 0.35638 0.35722 Eigenvalues --- 0.35788 0.35802 0.35933 0.36087 0.36219 Eigenvalues --- 0.36259 0.38067 0.40963 0.41428 0.41858 Eigenvalues --- 0.42192 0.42683 0.43397 0.44999 0.45501 Eigenvalues --- 0.46035 0.46447 0.46774 0.47113 0.47464 Eigenvalues --- 0.47663 0.48092 0.48342 0.49217 0.50750 Eigenvalues --- 0.51124 0.52731 0.53384 0.54017 0.58752 Eigenvalues --- 0.61215 0.65270 1.30001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.10335165D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33135 0.02258 -0.17340 -0.12521 -0.00731 RFO-DIIS coefs: -0.01036 -0.03764 Iteration 1 RMS(Cart)= 0.00262462 RMS(Int)= 0.00000262 Iteration 2 RMS(Cart)= 0.00000417 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32985 0.00003 -0.00081 0.00049 -0.00032 3.32954 R2 3.25295 0.00003 -0.00016 0.00024 0.00008 3.25304 R3 2.57882 -0.00000 -0.00031 0.00017 -0.00014 2.57868 R4 2.56511 -0.00010 0.00079 -0.00063 0.00016 2.56527 R5 2.68207 0.00005 0.00046 -0.00019 0.00027 2.68234 R6 1.84168 0.00003 0.00009 -0.00001 0.00008 1.84176 R7 2.57258 -0.00001 0.00015 -0.00009 0.00005 2.57263 R8 2.75887 -0.00000 0.00033 -0.00025 0.00008 2.75896 R9 2.54174 0.00007 -0.00045 0.00038 -0.00007 2.54167 R10 2.45231 -0.00001 0.00028 -0.00021 0.00007 2.45239 R11 2.61378 0.00005 -0.00015 0.00013 -0.00002 2.61376 R12 2.50165 -0.00000 -0.00001 0.00001 0.00000 2.50165 R13 2.50678 -0.00005 0.00036 -0.00034 0.00002 2.50680 R14 2.56649 0.00001 -0.00007 0.00002 -0.00005 2.56644 R15 2.18654 0.00002 -0.00002 -0.00001 -0.00002 2.18651 R16 2.97105 0.00012 -0.00063 0.00080 0.00017 2.97122 R17 2.93622 0.00008 -0.00019 0.00028 0.00009 2.93631 R18 2.91704 0.00018 -0.00048 0.00091 0.00043 2.91746 R19 2.90843 0.00005 -0.00015 0.00028 0.00013 2.90856 R20 2.85807 0.00001 0.00010 -0.00002 0.00008 2.85815 R21 2.06211 -0.00006 0.00015 -0.00022 -0.00006 2.06204 R22 2.06018 0.00000 -0.00001 0.00003 0.00002 2.06019 R23 2.05530 -0.00004 0.00009 -0.00017 -0.00008 2.05522 R24 2.63745 0.00009 0.00008 0.00018 0.00027 2.63771 R25 2.64390 0.00006 -0.00028 0.00023 -0.00005 2.64385 R26 2.05832 -0.00000 -0.00002 -0.00001 -0.00003 2.05829 R27 2.06247 -0.00003 0.00008 -0.00012 -0.00004 2.06243 R28 2.06347 -0.00002 0.00003 -0.00007 -0.00003 2.06344 R29 2.61762 -0.00006 0.00011 -0.00017 -0.00006 2.61756 R30 2.63261 -0.00003 0.00024 -0.00017 0.00007 2.63268 R31 2.04323 -0.00002 0.00004 -0.00007 -0.00003 2.04321 R32 2.59430 -0.00003 0.00014 -0.00013 0.00001 2.59431 R33 2.78516 0.00006 -0.00010 0.00023 0.00013 2.78529 R34 2.61637 0.00006 -0.00017 0.00020 0.00004 2.61641 R35 2.04415 0.00001 -0.00004 0.00005 0.00001 2.04417 R36 2.61478 -0.00000 -0.00021 0.00007 -0.00014 2.61464 R37 2.04509 0.00002 -0.00008 0.00009 0.00001 2.04510 R38 2.03886 -0.00001 0.00004 -0.00003 0.00001 2.03887 R39 2.03745 0.00001 -0.00003 0.00005 0.00002 2.03747 R40 2.65626 0.00002 0.00001 0.00000 0.00002 2.65628 R41 2.65426 0.00015 -0.00024 0.00041 0.00017 2.65443 R42 2.03961 -0.00001 0.00005 -0.00004 0.00000 2.03962 R43 2.61844 -0.00006 0.00003 -0.00014 -0.00011 2.61833 R44 2.04574 -0.00000 0.00003 0.00000 0.00003 2.04577 R45 2.62153 -0.00007 0.00014 -0.00021 -0.00006 2.62146 R46 2.04373 -0.00004 0.00006 -0.00014 -0.00007 2.04366 R47 2.65404 0.00008 -0.00008 0.00019 0.00011 2.65415 R48 2.04602 0.00001 -0.00001 0.00004 0.00003 2.04606 R49 2.65099 0.00002 -0.00006 0.00006 -0.00001 2.65099 R50 2.04626 0.00002 -0.00004 0.00009 0.00005 2.04631 R51 2.69846 -0.00006 0.00007 -0.00012 -0.00005 2.69841 A1 1.55931 0.00001 0.00018 -0.00007 0.00010 1.55941 A2 1.88886 0.00002 -0.00059 0.00036 -0.00023 1.88862 A3 2.10522 0.00003 0.00038 -0.00019 0.00019 2.10541 A4 1.90575 0.00002 -0.00005 0.00020 0.00015 1.90590 A5 2.27221 -0.00005 -0.00033 -0.00001 -0.00034 2.27187 A6 1.96502 0.00001 -0.00016 0.00019 0.00003 1.96505 A7 1.79816 -0.00002 0.00015 -0.00022 -0.00007 1.79809 A8 1.79872 0.00003 0.00003 0.00013 0.00016 1.79888 A9 1.87150 -0.00003 0.00003 -0.00034 -0.00031 1.87118 A10 1.90231 -0.00000 -0.00014 -0.00037 -0.00051 1.90180 A11 1.92462 0.00002 -0.00015 0.00043 0.00029 1.92490 A12 1.92223 -0.00003 0.00052 -0.00051 0.00002 1.92224 A13 1.90857 0.00002 -0.00013 0.00033 0.00020 1.90877 A14 1.93363 0.00001 -0.00012 0.00042 0.00030 1.93393 A15 1.94969 0.00004 -0.00011 0.00036 0.00024 1.94993 A16 1.98287 -0.00003 0.00015 -0.00031 -0.00015 1.98271 A17 1.85346 -0.00001 0.00016 -0.00012 0.00004 1.85350 A18 1.92281 -0.00001 0.00029 -0.00021 0.00008 1.92290 A19 1.88704 -0.00000 -0.00039 0.00038 -0.00001 1.88703 A20 1.86210 0.00001 -0.00015 -0.00008 -0.00022 1.86188 A21 1.96100 0.00009 -0.00006 0.00018 0.00012 1.96112 A22 1.88575 -0.00001 0.00001 0.00012 0.00012 1.88588 A23 1.87222 -0.00006 -0.00010 -0.00022 -0.00032 1.87190 A24 1.89748 -0.00003 0.00022 -0.00023 -0.00001 1.89747 A25 1.94501 -0.00001 -0.00002 0.00010 0.00008 1.94509 A26 1.90073 0.00001 -0.00005 0.00006 0.00000 1.90073 A27 2.15106 0.00006 -0.00065 0.00062 -0.00003 2.15103 A28 2.10931 -0.00002 0.00036 -0.00029 0.00007 2.10938 A29 2.02277 -0.00005 0.00028 -0.00031 -0.00003 2.02274 A30 1.93452 0.00002 0.00008 0.00000 0.00008 1.93460 A31 1.93252 0.00001 -0.00014 0.00016 0.00002 1.93254 A32 1.91381 -0.00002 0.00013 -0.00018 -0.00005 1.91375 A33 1.89913 -0.00001 -0.00010 0.00009 -0.00001 1.89912 A34 1.89496 0.00000 -0.00003 0.00004 0.00002 1.89498 A35 1.88788 -0.00000 0.00006 -0.00011 -0.00006 1.88782 A36 1.97714 -0.00002 0.00010 -0.00012 -0.00002 1.97712 A37 2.10050 0.00006 -0.00011 0.00032 0.00020 2.10071 A38 2.20484 -0.00004 0.00003 -0.00020 -0.00017 2.20467 A39 2.08500 0.00005 -0.00014 0.00029 0.00014 2.08515 A40 2.03283 -0.00006 0.00033 -0.00043 -0.00010 2.03273 A41 2.16535 0.00001 -0.00019 0.00014 -0.00004 2.16531 A42 2.13601 0.00003 -0.00011 0.00017 0.00006 2.13607 A43 2.06496 -0.00001 0.00030 -0.00029 0.00001 2.06497 A44 2.08218 -0.00001 -0.00019 0.00012 -0.00007 2.08211 A45 1.99656 -0.00000 0.00004 -0.00004 -0.00000 1.99656 A46 2.08294 0.00009 -0.00013 0.00033 0.00021 2.08314 A47 2.20368 -0.00008 0.00009 -0.00029 -0.00020 2.20348 A48 2.04268 0.00001 -0.00018 0.00015 -0.00003 2.04264 A49 2.11274 0.00001 -0.00000 0.00009 0.00009 2.11282 A50 2.12777 -0.00002 0.00018 -0.00023 -0.00005 2.12772 A51 2.06364 0.00000 -0.00021 0.00013 -0.00008 2.06356 A52 2.11847 0.00001 -0.00012 0.00016 0.00004 2.11850 A53 2.10108 -0.00001 0.00033 -0.00029 0.00005 2.10112 A54 1.92589 -0.00004 0.00004 -0.00022 -0.00018 1.92570 A55 2.14706 0.00002 0.00004 0.00011 0.00015 2.14721 A56 2.21022 0.00002 -0.00007 0.00011 0.00004 2.21025 A57 1.92669 0.00000 -0.00016 0.00006 -0.00010 1.92659 A58 2.10212 0.00001 0.00002 0.00011 0.00013 2.10225 A59 2.25436 -0.00001 0.00014 -0.00016 -0.00003 2.25434 A60 2.06538 0.00001 -0.00027 0.00017 -0.00010 2.06528 A61 2.08189 0.00000 -0.00014 0.00010 -0.00004 2.08185 A62 2.13591 -0.00001 0.00041 -0.00028 0.00014 2.13605 A63 2.12116 -0.00010 0.00020 -0.00044 -0.00024 2.12092 A64 2.09442 0.00007 -0.00006 0.00025 0.00019 2.09461 A65 2.06760 0.00003 -0.00013 0.00019 0.00006 2.06766 A66 1.99624 -0.00000 -0.00017 0.00011 -0.00006 1.99619 A67 2.12720 -0.00002 0.00015 -0.00019 -0.00004 2.12716 A68 2.15974 0.00002 0.00002 0.00008 0.00010 2.15984 A69 2.11249 -0.00002 0.00006 -0.00010 -0.00004 2.11245 A70 2.10100 0.00002 -0.00002 0.00006 0.00004 2.10104 A71 2.06967 0.00000 -0.00004 0.00004 -0.00000 2.06967 A72 2.11211 -0.00001 0.00007 -0.00010 -0.00003 2.11209 A73 2.07929 0.00002 0.00007 -0.00001 0.00006 2.07935 A74 2.09179 -0.00001 -0.00014 0.00011 -0.00004 2.09175 A75 2.09266 -0.00003 0.00010 -0.00012 -0.00003 2.09264 A76 2.09681 -0.00001 -0.00003 -0.00002 -0.00004 2.09677 A77 2.09371 0.00003 -0.00007 0.00014 0.00007 2.09377 A78 2.09281 -0.00004 0.00009 -0.00016 -0.00007 2.09274 A79 2.09728 0.00001 -0.00007 0.00004 -0.00003 2.09726 A80 2.09309 0.00003 -0.00002 0.00011 0.00009 2.09319 A81 2.08869 0.00007 -0.00019 0.00029 0.00010 2.08879 A82 2.09672 -0.00003 0.00013 -0.00016 -0.00003 2.09669 A83 2.09777 -0.00004 0.00006 -0.00013 -0.00007 2.09770 A84 3.14172 -0.00003 0.00013 -0.00158 -0.00145 3.14027 A85 3.14161 -0.00003 0.00014 -0.00145 -0.00131 3.14030 D1 0.00943 -0.00003 0.00005 -0.00087 -0.00081 0.00861 D2 3.11343 -0.00002 0.00051 -0.00107 -0.00055 3.11287 D3 -0.00616 0.00002 0.00012 0.00056 0.00068 -0.00548 D4 3.13145 0.00002 0.00003 0.00068 0.00071 3.13215 D5 -2.77235 -0.00001 -0.00424 0.00049 -0.00376 -2.77611 D6 -0.69186 -0.00005 -0.00368 -0.00051 -0.00420 -0.69606 D7 1.43435 -0.00002 -0.00402 0.00005 -0.00397 1.43038 D8 3.14003 -0.00002 0.00059 0.00012 0.00071 3.14074 D9 -0.00222 -0.00006 -0.00025 -0.00091 -0.00115 -0.00337 D10 -1.00883 -0.00002 0.00248 -0.00076 0.00172 -1.00711 D11 1.08433 -0.00000 0.00272 -0.00085 0.00186 1.08619 D12 3.13101 -0.00002 0.00260 -0.00084 0.00176 3.13277 D13 2.13358 0.00003 0.00352 0.00051 0.00402 2.13760 D14 -2.05644 0.00004 0.00376 0.00041 0.00416 -2.05228 D15 -0.00977 0.00002 0.00364 0.00042 0.00406 -0.00571 D16 -0.00135 0.00005 0.00033 0.00057 0.00090 -0.00045 D17 -3.13719 0.00002 -0.00044 0.00082 0.00038 -3.13681 D18 3.13950 0.00001 -0.00061 -0.00058 -0.00120 3.13830 D19 0.00366 -0.00002 -0.00139 -0.00033 -0.00172 0.00194 D20 -0.00992 0.00003 -0.00021 0.00092 0.00070 -0.00922 D21 -3.11125 0.00002 -0.00070 0.00112 0.00042 -3.11083 D22 0.00512 -0.00001 0.00031 -0.00048 -0.00017 0.00496 D23 -3.13365 -0.00001 0.00008 -0.00060 -0.00052 -3.13418 D24 0.00516 0.00005 0.00009 0.00098 0.00106 0.00622 D25 -3.13924 0.00002 0.00004 0.00039 0.00043 -3.13881 D26 0.00420 -0.00002 -0.00026 0.00003 -0.00023 0.00397 D27 3.13978 0.00001 0.00055 -0.00024 0.00031 3.14009 D28 -0.00597 -0.00002 0.00011 -0.00065 -0.00055 -0.00652 D29 3.13849 0.00001 0.00015 -0.00006 0.00009 3.13858 D30 -0.92124 -0.00002 -0.00064 -0.00003 -0.00067 -0.92191 D31 1.26710 -0.00002 -0.00022 -0.00026 -0.00049 1.26662 D32 -2.97478 -0.00003 -0.00021 -0.00060 -0.00081 -2.97559 D33 -2.98888 0.00001 -0.00078 0.00090 0.00012 -2.98876 D34 -0.80053 0.00001 -0.00036 0.00066 0.00030 -0.80023 D35 1.24077 -0.00000 -0.00035 0.00032 -0.00002 1.24075 D36 1.16556 0.00000 -0.00088 0.00048 -0.00040 1.16516 D37 -2.92928 0.00000 -0.00045 0.00024 -0.00021 -2.92950 D38 -0.88798 -0.00001 -0.00045 -0.00010 -0.00054 -0.88852 D39 1.13887 0.00005 0.00037 0.00071 0.00108 1.13995 D40 -0.94748 0.00002 0.00025 0.00061 0.00086 -0.94662 D41 -3.04253 0.00003 0.00019 0.00063 0.00081 -3.04171 D42 -3.09570 -0.00000 0.00062 -0.00021 0.00041 -3.09529 D43 1.10114 -0.00003 0.00051 -0.00032 0.00019 1.10133 D44 -0.99391 -0.00002 0.00044 -0.00030 0.00014 -0.99377 D45 -0.98187 0.00001 0.00072 0.00015 0.00087 -0.98100 D46 -3.06822 -0.00002 0.00060 0.00004 0.00065 -3.06757 D47 1.11992 -0.00001 0.00054 0.00006 0.00060 1.12052 D48 -3.10519 -0.00001 -0.00005 0.00035 0.00030 -3.10489 D49 0.04665 -0.00001 0.00034 -0.00041 -0.00008 0.04657 D50 1.12425 0.00000 0.00008 0.00031 0.00039 1.12464 D51 -2.00710 -0.00001 0.00047 -0.00045 0.00001 -2.00708 D52 -0.99763 0.00002 -0.00041 0.00045 0.00004 -0.99759 D53 2.15421 0.00001 -0.00002 -0.00031 -0.00033 2.15388 D54 1.12828 -0.00000 0.00014 0.00055 0.00069 1.12898 D55 -0.98112 -0.00001 0.00030 0.00034 0.00064 -0.98048 D56 -3.06300 -0.00000 0.00024 0.00049 0.00073 -3.06227 D57 -1.09289 0.00001 -0.00020 0.00085 0.00065 -1.09224 D58 3.08089 -0.00000 -0.00004 0.00063 0.00059 3.08149 D59 0.99902 0.00001 -0.00010 0.00079 0.00068 0.99970 D60 -3.12165 0.00001 0.00003 0.00084 0.00088 -3.12078 D61 1.05213 -0.00000 0.00020 0.00062 0.00082 1.05295 D62 -1.02975 0.00001 0.00013 0.00078 0.00091 -1.02883 D63 1.92200 -0.00002 -0.00108 -0.00014 -0.00122 1.92078 D64 -1.26246 -0.00002 -0.00055 -0.00036 -0.00091 -1.26337 D65 -2.15858 0.00001 -0.00088 -0.00007 -0.00094 -2.15952 D66 0.94015 0.00001 -0.00035 -0.00029 -0.00064 0.93950 D67 -0.11426 0.00000 -0.00127 0.00023 -0.00104 -0.11530 D68 2.98447 0.00001 -0.00074 0.00000 -0.00074 2.98373 D69 0.00700 0.00000 -0.00014 -0.00003 -0.00017 0.00682 D70 -3.13518 -0.00000 -0.00002 -0.00017 -0.00019 -3.13537 D71 3.13881 0.00001 -0.00051 0.00070 0.00019 3.13900 D72 -0.00336 0.00001 -0.00039 0.00056 0.00017 -0.00319 D73 3.13525 0.00000 0.00000 0.00008 0.00008 3.13533 D74 0.00282 -0.00000 0.00004 0.00003 0.00007 0.00289 D75 0.00318 -0.00001 0.00037 -0.00064 -0.00027 0.00291 D76 -3.12924 -0.00001 0.00040 -0.00068 -0.00028 -3.12952 D77 -3.14059 -0.00000 0.00028 -0.00030 -0.00003 -3.14061 D78 0.00144 -0.00000 0.00014 -0.00016 -0.00002 0.00142 D79 0.00157 -0.00000 0.00016 -0.00017 -0.00001 0.00156 D80 -3.13959 0.00000 0.00003 -0.00003 -0.00000 -3.13959 D81 -0.00129 0.00000 -0.00013 0.00033 0.00020 -0.00109 D82 -3.14032 0.00000 -0.00013 0.00020 0.00007 -3.14025 D83 3.13104 0.00001 -0.00016 0.00038 0.00021 3.13126 D84 -0.00798 0.00000 -0.00016 0.00024 0.00008 -0.00790 D85 0.00213 -0.00001 -0.00027 -0.00019 -0.00046 0.00168 D86 -3.13502 -0.00001 -0.00017 -0.00031 -0.00048 -3.13551 D87 3.14068 -0.00001 -0.00001 -0.00006 -0.00007 3.14061 D88 0.00352 -0.00000 0.00009 -0.00018 -0.00009 0.00343 D89 -3.03092 -0.00002 -0.00180 -0.00099 -0.00280 -3.03371 D90 0.11185 -0.00002 -0.00177 -0.00093 -0.00271 0.10914 D91 0.11386 -0.00002 -0.00207 -0.00113 -0.00320 0.11066 D92 -3.02656 -0.00002 -0.00204 -0.00107 -0.00311 -3.02968 D93 -3.14145 0.00000 0.00005 0.00006 0.00010 -3.14134 D94 0.00057 -0.00000 0.00011 -0.00017 -0.00006 0.00051 D95 -0.00029 -0.00000 0.00018 -0.00009 0.00009 -0.00020 D96 -3.14146 -0.00000 0.00024 -0.00032 -0.00008 -3.14153 D97 3.14133 -0.00000 -0.00006 -0.00014 -0.00019 3.14113 D98 -0.00070 0.00000 -0.00012 0.00009 -0.00003 -0.00072 D99 -0.00281 -0.00000 -0.00006 -0.00000 -0.00006 -0.00287 D100 3.13836 0.00000 -0.00012 0.00023 0.00010 3.13846 D101 -3.13591 -0.00000 -0.00005 -0.00003 -0.00009 -3.13600 D102 0.01266 -0.00000 -0.00014 -0.00010 -0.00024 0.01242 D103 0.00453 -0.00000 -0.00008 -0.00009 -0.00017 0.00435 D104 -3.13009 -0.00000 -0.00017 -0.00016 -0.00033 -3.13041 D105 3.13697 0.00000 0.00005 0.00002 0.00007 3.13704 D106 -0.00311 0.00000 0.00007 -0.00007 0.00000 -0.00311 D107 -0.00348 0.00000 0.00007 0.00008 0.00015 -0.00333 D108 3.13962 0.00000 0.00009 -0.00001 0.00009 3.13971 D109 -0.00257 0.00000 0.00004 0.00005 0.00009 -0.00248 D110 -3.14041 -0.00000 -0.00003 -0.00000 -0.00003 -3.14044 D111 3.13217 0.00000 0.00012 0.00012 0.00024 3.13240 D112 -0.00567 0.00000 0.00006 0.00006 0.00012 -0.00555 D113 0.00050 -0.00000 -0.00002 -0.00003 -0.00005 0.00045 D114 -3.13991 0.00000 -0.00004 0.00002 -0.00003 -3.13994 D115 3.14057 0.00000 -0.00004 0.00006 0.00002 3.14059 D116 0.00016 0.00000 -0.00006 0.00010 0.00004 0.00020 D117 -0.00051 0.00000 0.00002 0.00000 0.00002 -0.00049 D118 -3.14155 -0.00000 -0.00001 -0.00003 -0.00005 3.14159 D119 3.13733 0.00000 0.00008 0.00006 0.00014 3.13747 D120 -0.00370 0.00000 0.00005 0.00002 0.00007 -0.00363 D121 0.00154 -0.00000 -0.00003 -0.00001 -0.00004 0.00150 D122 -3.14061 0.00000 0.00001 0.00002 0.00003 -3.14059 D123 -3.14124 -0.00000 -0.00000 -0.00006 -0.00006 -3.14130 D124 -0.00020 -0.00000 0.00003 -0.00002 0.00001 -0.00020 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.014361 0.001800 NO RMS Displacement 0.002624 0.001200 NO Predicted change in Energy=-1.043372D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750804 -1.697606 2.556451 2 9 0 -3.578369 -1.145569 1.753049 3 9 0 -7.062378 -1.208063 -1.389293 4 8 0 -0.922041 0.295733 -1.308070 5 7 0 -2.140715 2.083399 0.701479 6 7 0 1.561992 -1.011507 0.218255 7 7 0 -1.825577 2.805980 -0.408436 8 7 0 -3.452023 3.840025 0.760428 9 7 0 8.716471 0.918811 -1.610631 10 6 0 -1.589689 -0.203096 -0.159065 11 6 0 -0.888093 -1.553238 0.237183 12 6 0 -1.451581 0.829854 0.993463 13 6 0 -3.075844 -0.472966 -0.478444 14 6 0 -0.812386 -2.526521 -0.952754 15 6 0 0.483539 -1.366793 0.846634 16 6 0 -3.992093 -0.928401 0.470964 17 6 0 -3.579188 -0.278685 -1.769290 18 6 0 2.668737 -0.965369 1.046545 19 6 0 -5.326779 -1.182712 0.201529 20 6 0 -4.912345 -0.519209 -2.094447 21 6 0 -3.111764 2.718464 1.381746 22 6 0 2.414534 -1.305776 2.352001 23 6 0 -5.758965 -0.967422 -1.096095 24 6 0 3.973636 -0.569045 0.487454 25 6 0 -2.641583 3.845390 -0.329343 26 6 0 5.150398 -0.629428 1.253885 27 6 0 4.061320 -0.116813 -0.839525 28 6 0 6.370854 -0.248118 0.720159 29 6 0 5.277790 0.266470 -1.385118 30 6 0 6.443711 0.204379 -0.607470 31 6 0 7.698897 0.598587 -1.162553 32 1 0 -1.513950 -2.006903 1.007365 33 1 0 -0.394231 1.051685 1.139593 34 1 0 -1.862704 0.444887 1.923840 35 1 0 -0.178428 -2.124954 -1.742181 36 1 0 -1.806650 -2.714948 -1.361497 37 1 0 -0.394234 -3.479351 -0.621746 38 1 0 -1.098579 1.252115 -1.371699 39 1 0 -2.900309 0.062722 -2.538444 40 1 0 -5.995472 -1.533365 0.976141 41 1 0 -5.284152 -0.364567 -3.098959 42 1 0 -3.527622 2.341137 2.303028 43 1 0 3.092111 -1.345123 3.189750 44 1 0 -2.646251 4.624511 -1.076254 45 1 0 5.120128 -0.983006 2.276644 46 1 0 3.162929 -0.067695 -1.439554 47 1 0 7.268435 -0.301528 1.323310 48 1 0 5.329310 0.614445 -2.409252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437559 0.000000 3 F 8.766661 4.692178 0.000000 4 O 4.659006 4.301613 6.322320 0.000000 5 N 5.108600 3.687666 6.279157 2.952830 0.000000 6 N 2.568252 5.366271 8.775112 3.195147 4.849947 7 N 5.975832 4.833119 6.670735 2.815503 1.361377 8 N 7.180168 5.085019 6.568041 4.820944 2.192885 9 N 9.362802 12.912749 15.923085 9.663368 11.161568 10 C 3.884005 2.915353 5.698574 1.419435 2.504440 11 C 2.843559 3.114744 6.394245 2.409908 3.874243 12 C 3.698849 3.000416 6.427415 2.421312 1.459977 13 C 5.035232 2.384216 4.154812 2.432703 2.966764 14 C 3.930036 4.108413 6.402444 2.846646 5.074673 15 C 1.761915 4.167688 7.871812 3.063070 4.337234 16 C 5.237938 1.364578 3.600752 3.753489 3.542834 17 C 6.282850 3.627446 3.625018 2.757373 3.708550 18 C 2.548422 6.289511 10.034281 4.475297 5.704812 19 C 6.538179 2.337848 2.354498 4.885325 4.590036 20 C 7.422312 4.120078 2.365249 4.147896 4.719397 21 C 5.983396 3.909775 6.221223 4.230794 1.344993 22 C 1.721432 6.024890 10.189146 5.205160 5.912785 23 C 7.500090 3.592264 1.357482 5.003631 5.062659 24 C 3.992623 7.678989 11.212677 5.285774 6.668324 25 C 7.110619 5.488497 6.797375 4.063840 2.101923 26 C 4.711063 8.758250 12.508921 6.655379 7.799033 27 C 4.999108 8.132934 11.190608 5.022312 6.758761 28 C 6.087524 10.042874 13.631691 7.589191 8.825142 29 C 6.315628 9.501236 12.427953 6.200379 7.917659 30 C 6.785067 10.384435 13.602231 7.399560 8.884618 31 C 8.208501 11.777926 14.873152 8.627484 10.124093 32 H 2.761239 2.357915 6.096488 3.318693 4.149333 33 H 3.298058 3.917012 7.481036 2.615550 2.075231 34 H 3.438153 2.345682 6.383235 3.369322 2.063050 35 H 4.418635 4.973472 6.953703 2.569268 5.247121 36 H 4.788097 3.911820 5.467554 3.138405 5.233699 37 H 3.819249 4.607049 7.086044 3.873097 5.978738 38 H 5.248946 4.654278 6.451332 0.974619 2.464782 39 H 6.510555 4.509617 4.500918 2.341294 3.893228 40 H 6.930844 2.568338 2.615222 5.856869 5.292974 41 H 8.377431 5.202081 2.607015 4.761438 5.506094 42 H 5.889023 3.530180 6.222905 4.900281 2.134221 43 H 2.450924 6.826362 11.140020 6.247896 6.732660 44 H 8.043985 6.493661 7.322506 4.665293 3.142158 45 H 4.436207 8.715757 12.724118 7.140949 8.037650 46 H 4.943987 7.536552 10.288822 4.103212 6.110635 47 H 6.778583 10.888078 14.613426 8.623502 9.726595 48 H 7.139083 9.988450 12.566455 6.355594 8.224096 6 7 8 9 10 6 N 0.000000 7 N 5.142137 0.000000 8 N 6.997976 2.254068 0.000000 9 N 7.632661 10.776894 12.736862 0.000000 10 C 3.275514 3.028591 4.545391 10.468173 0.000000 11 C 2.509331 4.505384 5.994566 10.088264 1.572302 12 C 3.615685 2.451584 3.621768 10.496594 1.553827 13 C 4.720693 3.509923 4.503133 11.928017 1.543856 14 C 3.050278 5.455126 7.101802 10.153926 2.575354 15 C 1.297747 4.931455 6.527407 8.890629 2.581452 16 C 5.560452 4.405989 4.807635 13.009720 2.587383 17 C 5.560494 3.800294 4.835227 12.354853 2.560595 18 C 1.383141 6.044741 7.787001 6.869192 4.490963 19 C 6.890918 5.342297 5.390266 14.314788 3.880144 20 C 6.892603 4.840212 5.411633 13.713008 3.858196 21 C 6.091830 2.206057 1.326541 12.332891 3.636801 22 C 2.316527 6.519593 7.964225 7.769533 4.853366 23 C 7.438136 5.493904 5.646256 14.606877 4.341093 24 C 2.466631 6.769363 8.640303 5.395383 5.612708 25 C 6.446655 1.323819 1.358103 11.798811 4.186372 26 C 3.754354 7.951702 9.706759 4.829013 6.899780 27 C 2.857624 6.586661 8.640992 4.830895 5.692484 28 C 4.894878 8.819451 10.639712 3.506596 8.009077 29 C 4.243959 7.606631 9.673846 3.507268 6.991850 30 C 5.098175 8.671163 10.630834 2.584991 8.056216 31 C 6.493123 9.805962 11.770634 1.157053 9.376967 32 H 3.327901 5.026474 6.164712 10.957883 2.149422 33 H 2.988717 2.742753 4.155563 9.517682 2.165665 34 H 4.093732 3.318983 3.925102 11.164051 2.198388 35 H 2.848181 5.367130 7.249859 9.402182 2.862072 36 H 4.092074 5.602618 7.083608 11.135633 2.793263 37 H 3.259245 6.449778 8.051941 10.164973 3.518101 38 H 3.838044 1.967460 4.096577 9.823613 1.956862 39 H 5.354016 3.635581 5.045292 11.685174 2.729438 40 H 7.613277 6.175354 5.948864 15.137563 4.740172 41 H 7.634928 5.408607 5.994177 14.137879 4.724205 42 H 6.441325 3.234976 2.152208 12.932809 4.036162 43 H 3.358920 7.373076 8.695577 7.733206 5.868393 44 H 7.151907 2.103935 2.153622 11.963663 5.026266 45 H 4.110731 8.355171 9.952001 5.626855 7.180709 46 H 2.490404 5.848624 7.991733 5.643074 4.923958 47 H 5.855657 9.765071 11.506413 3.491997 8.981842 48 H 4.872392 7.745870 9.877402 3.493321 7.321493 11 12 13 14 15 11 C 0.000000 12 C 2.562929 0.000000 13 C 2.542709 2.549918 0.000000 14 C 1.539143 3.932122 3.092782 0.000000 15 C 1.512470 2.931128 3.901790 2.502436 0.000000 16 C 3.174885 3.133475 1.395818 3.832948 4.512715 17 C 3.590601 3.659012 1.399065 3.657142 4.953058 18 C 3.694820 4.494737 5.963914 4.307274 2.230738 19 C 4.454267 4.437875 2.456177 4.849529 5.848918 20 C 4.764485 4.830325 2.446699 4.705574 6.203541 21 C 4.949967 2.544370 3.694161 6.184407 5.468261 22 C 3.929509 4.620973 6.232917 4.777514 2.449203 23 C 5.083917 5.113708 2.797341 5.188447 6.550004 24 C 4.966656 5.625473 7.115993 5.367673 3.598080 25 C 5.704461 3.501339 4.342697 6.658517 6.190005 26 C 6.192777 6.766348 8.408122 6.634984 4.742271 27 C 5.264912 5.886264 7.155161 5.438062 4.148023 28 C 7.391138 7.901090 9.525089 7.719372 5.993989 29 C 6.630332 7.159573 8.435166 6.714014 5.534718 30 C 7.586699 8.080213 9.544495 7.760669 6.332981 31 C 8.962478 9.403890 10.849483 9.069303 7.743445 32 H 1.091187 2.837476 2.645771 2.145754 2.103697 33 H 2.800690 1.090208 3.483339 4.166092 2.589467 34 H 2.790552 1.087577 2.843436 4.266992 3.153952 35 H 2.179075 4.223217 3.566668 1.089199 2.777584 36 H 2.179242 4.270542 2.723439 1.091392 3.455189 37 H 2.166002 4.721878 4.031119 1.091926 2.718369 38 H 3.240805 2.428354 2.771893 3.812547 3.779256 39 H 3.790046 3.893799 2.135738 3.684835 4.995267 40 H 5.160599 5.121723 3.429940 5.618841 6.482446 41 H 5.645186 5.732640 3.428626 5.410816 7.059633 42 H 5.138189 2.882513 3.982444 6.454976 5.653251 43 H 4.960139 5.495393 7.229106 5.813874 3.506467 44 H 6.555977 4.484461 5.150360 7.383467 7.027717 45 H 6.370501 6.936885 8.661675 6.928648 4.867255 46 H 4.629154 5.293285 6.325367 4.699567 3.754123 47 H 8.323185 8.799291 10.501420 8.685087 6.884535 48 H 7.096377 7.589819 8.692359 7.050354 6.165029 16 17 18 19 20 16 C 0.000000 17 C 2.368831 0.000000 18 C 6.685754 6.887454 0.000000 19 C 1.385155 2.784864 8.042982 0.000000 20 C 2.756018 1.393157 8.218132 2.425592 0.000000 21 C 3.860587 4.373833 6.862738 4.638790 5.080210 22 C 6.687719 7.346065 1.372848 8.035397 8.606552 23 C 2.361998 2.383061 8.695808 1.384544 1.383607 24 C 7.973847 7.888114 1.473912 9.325023 9.253613 25 C 5.025281 4.467723 7.296298 5.724850 5.227014 26 C 9.180822 9.244906 2.512865 10.544421 10.605766 27 C 8.199604 7.698573 2.493310 9.505594 9.069917 28 C 10.388241 10.256785 3.785056 11.746364 11.632114 29 C 9.529086 8.882051 3.773270 10.820095 10.244964 30 C 10.552356 10.101568 4.284216 11.879517 11.475830 31 C 11.902912 11.328413 5.712144 13.217488 12.694933 32 H 2.755373 3.868043 4.310591 3.983255 4.835655 33 H 4.160819 4.513915 3.668642 5.495682 5.774086 34 H 2.920798 4.136312 4.826223 4.197051 5.135797 35 H 4.568784 3.869704 4.150661 5.583130 5.011235 36 H 3.365386 3.040323 5.374828 4.145130 3.873477 37 H 4.543781 4.658868 4.299430 5.502938 5.598626 38 H 4.064786 2.941912 4.995779 5.126510 4.266704 39 H 3.351247 1.081219 6.702491 3.866046 2.141043 40 H 2.152839 3.866529 8.683093 1.081727 3.410306 41 H 3.838186 2.163862 8.988582 3.400647 1.082220 42 H 3.776515 4.842509 7.134886 4.480041 5.425571 43 H 7.599434 8.380668 2.217382 8.934962 9.626847 44 H 5.919460 5.039048 8.000133 6.522407 5.712246 45 H 9.289565 9.619966 2.742767 10.652879 10.953175 46 H 7.455550 6.753472 2.689002 8.718460 8.114357 47 H 11.310126 11.279877 4.655589 12.675736 12.653057 48 H 9.877478 8.976000 4.638642 11.117472 10.309014 21 22 23 24 25 21 C 0.000000 22 C 6.904772 0.000000 23 C 5.170409 8.877497 0.000000 24 C 7.861956 2.539706 9.868630 0.000000 25 C 2.102108 7.699899 5.785252 7.994718 0.000000 26 C 8.915607 3.024609 11.164715 1.405643 9.123902 27 C 8.026579 3.783038 9.860394 1.404663 7.803092 28 C 9.957829 4.408403 12.286118 2.429774 9.954009 29 C 9.168011 4.963492 11.109275 2.430109 8.754416 30 C 10.078924 5.222385 12.268545 2.810395 9.791674 31 C 11.306535 6.625948 13.548833 4.238332 10.870212 32 H 5.002226 4.211011 4.850280 5.696608 6.108001 33 H 3.197151 3.862217 6.152680 4.704286 3.874681 34 H 2.650126 4.641434 5.127911 6.095418 4.152940 35 H 6.466999 4.914961 5.735827 4.963040 6.611222 36 H 6.225004 5.796053 4.329559 6.437019 6.693317 37 H 7.057752 4.632147 5.942654 5.364559 7.667328 38 H 3.712755 5.722825 5.169285 5.700916 3.192560 39 H 4.739786 7.350973 3.363553 7.536995 4.388126 40 H 5.153478 8.524846 2.161108 10.027554 6.471775 41 H 5.856711 9.479906 2.144842 9.930297 5.690139 42 H 1.078923 6.972202 5.242088 8.248293 3.158674 43 H 7.633458 1.078184 9.841376 2.946487 8.497099 44 H 3.145072 8.516619 6.399930 8.558102 1.079318 45 H 9.070048 2.725820 11.389920 2.164950 9.505195 46 H 7.422546 4.058181 8.973721 2.149874 7.087818 47 H 10.810749 5.062319 13.266880 3.409681 10.869069 48 H 9.489483 5.903618 11.277258 3.410192 8.848738 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.385559 2.789947 0.000000 29 C 2.789839 1.387219 2.427299 0.000000 30 C 2.415065 2.415120 1.404514 1.402841 0.000000 31 C 3.720489 3.721306 2.454630 2.453895 1.427939 32 H 6.809681 6.169852 8.083684 7.551154 8.415571 33 H 5.795008 5.013405 6.901579 6.257999 7.108277 34 H 7.126472 6.560926 8.349886 7.871956 8.686882 35 H 6.293600 4.777330 7.244221 5.967975 7.110984 36 H 7.719465 6.438620 8.791480 7.686267 8.784047 37 H 6.510224 5.586238 7.616299 6.840013 7.767083 38 H 7.034459 5.364860 7.900570 6.452113 7.652969 39 H 8.926070 7.168181 9.832069 8.261536 9.542507 40 H 11.185914 10.317089 12.435571 11.657675 12.659418 41 H 11.309167 9.617914 12.265333 10.718679 12.003083 42 H 9.232172 8.573750 10.353239 9.769439 10.604915 43 H 2.914848 4.322403 4.248819 5.320135 5.296514 44 H 9.686133 8.217524 10.405662 9.048666 10.118535 45 H 1.082575 3.403215 2.127680 3.872279 3.388196 46 H 3.394141 1.081459 3.871395 2.141790 3.395573 47 H 2.144392 3.872669 1.082726 3.408940 2.159636 48 H 3.872700 2.146295 3.409112 1.082863 2.157884 31 32 33 34 35 31 C 0.000000 32 H 9.817010 0.000000 33 H 8.426381 3.259787 0.000000 34 H 10.048566 2.640611 1.771909 0.000000 35 H 8.354993 3.059013 4.294441 4.783365 0.000000 36 H 10.068491 2.489680 4.736866 4.558633 1.773166 37 H 9.078592 2.464928 4.861337 4.902658 1.770971 38 H 8.824196 4.056313 2.615887 3.477942 3.519735 39 H 10.701561 4.333370 4.559214 4.597243 3.581703 40 H 14.023373 4.506579 6.171151 4.678823 6.448043 41 H 13.161949 5.811505 6.624381 6.131070 5.568503 42 H 11.877772 4.963775 3.582514 2.551764 6.893967 43 H 6.628954 5.139703 4.701320 5.418197 5.968962 44 H 11.101244 7.042672 4.769346 5.204207 7.217264 45 H 4.580345 6.831575 5.986736 7.136056 6.747570 46 H 4.593002 5.623267 4.534137 6.068949 3.935552 47 H 2.678622 8.952006 7.783405 9.181257 8.256991 48 H 2.677584 8.085477 6.748659 8.398185 6.187445 36 37 38 39 40 36 H 0.000000 37 H 1.768180 0.000000 38 H 4.029772 4.842036 0.000000 39 H 3.208854 4.743461 2.454013 0.000000 40 H 4.940336 6.141170 6.103345 4.947710 0.000000 41 H 4.542696 6.304741 4.807922 2.485853 4.298663 42 H 6.477228 7.228451 4.537602 5.387443 4.781493 43 H 6.825549 5.589010 6.716721 8.408527 9.355194 44 H 7.392832 8.423227 3.722316 4.797131 7.304043 45 H 8.013485 6.711229 7.548410 9.413077 11.204944 46 H 5.631230 4.996161 4.461721 6.163393 9.584367 47 H 9.766778 8.520464 8.926579 10.883436 13.325509 48 H 7.943839 7.260393 6.542240 8.249104 12.013520 41 42 43 44 45 41 H 0.000000 42 H 6.291875 0.000000 43 H 10.520035 7.628608 0.000000 44 H 5.995062 4.172548 9.314726 0.000000 45 H 11.727259 9.264675 2.253385 10.149030 0.000000 46 H 8.613648 8.035724 4.802842 7.476320 4.298668 47 H 13.308940 11.157884 4.691948 11.328053 2.447138 48 H 10.680812 10.179995 6.339857 9.025913 4.955121 46 47 48 46 H 0.000000 47 H 4.954117 0.000000 48 H 2.469582 4.304792 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2703074 0.0616151 0.0586226 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 3073.0325453541 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-24775.chk" B after Tr= -0.000076 0.000106 0.000043 Rot= 1.000000 -0.000045 0.000011 0.000015 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42797187. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 567. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3427 679. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3177. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 1637 967. Error on total polarization charges = 0.02259 SCF Done: E(RB3LYP) = -1795.82579751 A.U. after 10 cycles NFock= 10 Conv=0.69D-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 0.000019531 -0.000047210 0.000083871 2 9 0.000014271 -0.000002033 0.000027276 3 9 0.000141313 0.000022500 0.000026412 4 8 0.000005260 -0.000034480 0.000029246 5 7 0.000049273 -0.000098417 -0.000105127 6 7 -0.000059574 -0.000015748 -0.000008686 7 7 -0.000023862 -0.000021892 0.000034785 8 7 -0.000039974 -0.000034354 0.000021774 9 7 0.000030252 -0.000001427 -0.000070616 10 6 0.000021189 0.000102357 -0.000113023 11 6 0.000008068 -0.000074488 0.000044928 12 6 0.000001929 0.000017342 0.000061214 13 6 -0.000004345 -0.000029685 0.000102834 14 6 -0.000001061 0.000004024 -0.000020507 15 6 0.000022994 0.000041767 -0.000081089 16 6 -0.000039165 0.000012955 -0.000067954 17 6 -0.000054086 -0.000005462 -0.000050448 18 6 0.000000767 -0.000024402 0.000030343 19 6 0.000102391 0.000002935 0.000052749 20 6 0.000097621 0.000028005 0.000007706 21 6 -0.000041281 0.000119087 0.000031967 22 6 0.000009096 0.000018347 -0.000035892 23 6 -0.000236026 -0.000028957 -0.000058553 24 6 0.000007857 0.000001963 0.000023380 25 6 0.000016603 0.000023847 0.000043586 26 6 0.000003955 -0.000000618 0.000033706 27 6 0.000023522 0.000016966 -0.000078528 28 6 0.000049953 -0.000014142 0.000037953 29 6 -0.000035371 -0.000002680 -0.000022414 30 6 -0.000024580 -0.000004325 -0.000069398 31 6 -0.000044611 0.000008869 0.000137422 32 1 0.000000492 0.000031345 -0.000022595 33 1 -0.000004770 -0.000016719 -0.000002039 34 1 -0.000009349 0.000006742 -0.000002738 35 1 0.000002606 0.000000722 -0.000007258 36 1 0.000011951 0.000000916 0.000007174 37 1 -0.000007137 0.000010797 0.000008438 38 1 -0.000002893 -0.000005488 -0.000004138 39 1 -0.000007884 0.000000370 0.000002753 40 1 -0.000010109 -0.000002068 0.000000516 41 1 -0.000014178 0.000000285 -0.000009209 42 1 0.000010533 -0.000001865 -0.000011211 43 1 -0.000005675 -0.000006957 -0.000000555 44 1 0.000002228 -0.000011855 0.000005932 45 1 0.000011628 0.000013796 -0.000018906 46 1 0.000010028 0.000001048 0.000008363 47 1 -0.000004497 -0.000003740 0.000000415 48 1 -0.000004884 0.000002025 -0.000003860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236026 RMS 0.000045047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000145323 RMS 0.000021742 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.01D-06 DEPred=-1.04D-06 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 1.34D-02 DXNew= 6.3310D-01 4.0055D-02 Trust test= 9.70D-01 RLast= 1.34D-02 DXMaxT set to 3.76D-01 ITU= 1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00218 0.00259 0.00294 0.00628 0.00739 Eigenvalues --- 0.00875 0.01051 0.01195 0.01444 0.01484 Eigenvalues --- 0.01608 0.01647 0.01700 0.01753 0.01926 Eigenvalues --- 0.02042 0.02052 0.02112 0.02118 0.02130 Eigenvalues --- 0.02142 0.02154 0.02156 0.02162 0.02186 Eigenvalues --- 0.02194 0.02220 0.02231 0.02250 0.02280 Eigenvalues --- 0.02284 0.02305 0.02362 0.02471 0.02480 Eigenvalues --- 0.02765 0.02908 0.03659 0.04563 0.04821 Eigenvalues --- 0.04985 0.05367 0.05482 0.05608 0.05649 Eigenvalues --- 0.05899 0.06977 0.07799 0.09444 0.12876 Eigenvalues --- 0.14927 0.15926 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16014 0.16024 0.16054 0.16083 0.16945 Eigenvalues --- 0.17462 0.18633 0.19293 0.21951 0.22242 Eigenvalues --- 0.22598 0.23103 0.23402 0.23649 0.24008 Eigenvalues --- 0.24111 0.24427 0.24640 0.24949 0.24964 Eigenvalues --- 0.25000 0.25007 0.25074 0.25134 0.25547 Eigenvalues --- 0.26222 0.26965 0.27819 0.28567 0.29821 Eigenvalues --- 0.30661 0.31188 0.31942 0.32624 0.34568 Eigenvalues --- 0.34684 0.34752 0.34838 0.35014 0.35202 Eigenvalues --- 0.35304 0.35623 0.35625 0.35638 0.35729 Eigenvalues --- 0.35783 0.35795 0.35844 0.36088 0.36219 Eigenvalues --- 0.36290 0.38242 0.40930 0.41412 0.42052 Eigenvalues --- 0.42640 0.42841 0.43800 0.45037 0.45376 Eigenvalues --- 0.46427 0.46636 0.46987 0.47118 0.47416 Eigenvalues --- 0.47660 0.48052 0.48137 0.48710 0.50713 Eigenvalues --- 0.51643 0.52933 0.53838 0.54136 0.59723 Eigenvalues --- 0.61623 0.65261 1.30397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.50993780D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03742 0.39702 -0.21505 -0.15283 -0.06103 RFO-DIIS coefs: 0.02258 -0.00491 -0.02320 Iteration 1 RMS(Cart)= 0.00261319 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000321 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32954 0.00008 -0.00059 0.00050 -0.00009 3.32944 R2 3.25304 0.00000 -0.00011 0.00018 0.00008 3.25311 R3 2.57868 0.00003 -0.00024 0.00018 -0.00005 2.57862 R4 2.56527 -0.00015 0.00058 -0.00060 -0.00002 2.56524 R5 2.68234 -0.00003 0.00041 -0.00031 0.00010 2.68245 R6 1.84176 -0.00001 0.00008 -0.00004 0.00004 1.84180 R7 2.57263 -0.00005 0.00021 -0.00022 -0.00001 2.57262 R8 2.75896 -0.00000 0.00024 -0.00021 0.00003 2.75899 R9 2.54167 0.00009 -0.00038 0.00041 0.00003 2.54170 R10 2.45239 -0.00003 0.00023 -0.00022 0.00001 2.45239 R11 2.61376 0.00003 -0.00003 0.00001 -0.00002 2.61373 R12 2.50165 0.00002 -0.00004 0.00007 0.00003 2.50168 R13 2.50680 -0.00005 0.00033 -0.00037 -0.00003 2.50677 R14 2.56644 0.00000 -0.00001 -0.00004 -0.00005 2.56639 R15 2.18651 0.00005 -0.00000 -0.00001 -0.00001 2.18650 R16 2.97122 0.00005 -0.00017 0.00031 0.00013 2.97136 R17 2.93631 0.00003 -0.00005 0.00009 0.00004 2.93635 R18 2.91746 0.00000 -0.00018 0.00032 0.00015 2.91761 R19 2.90856 -0.00000 -0.00004 0.00008 0.00003 2.90859 R20 2.85815 0.00000 0.00014 -0.00008 0.00006 2.85821 R21 2.06204 -0.00003 0.00003 -0.00006 -0.00003 2.06202 R22 2.06019 -0.00001 -0.00002 0.00002 0.00000 2.06019 R23 2.05522 -0.00000 0.00002 -0.00004 -0.00002 2.05520 R24 2.63771 -0.00004 0.00014 -0.00005 0.00009 2.63781 R25 2.64385 0.00005 -0.00017 0.00014 -0.00002 2.64383 R26 2.05829 0.00001 -0.00003 0.00001 -0.00002 2.05827 R27 2.06243 -0.00001 0.00004 -0.00007 -0.00002 2.06241 R28 2.06344 -0.00001 0.00001 -0.00003 -0.00002 2.06342 R29 2.61756 -0.00004 0.00005 -0.00011 -0.00006 2.61750 R30 2.63268 -0.00004 0.00016 -0.00014 0.00002 2.63270 R31 2.04321 -0.00001 0.00001 -0.00002 -0.00001 2.04320 R32 2.59431 -0.00002 0.00007 -0.00006 0.00000 2.59431 R33 2.78529 0.00003 -0.00002 0.00012 0.00009 2.78538 R34 2.61641 0.00006 -0.00010 0.00017 0.00007 2.61648 R35 2.04417 0.00001 -0.00002 0.00002 0.00001 2.04418 R36 2.61464 0.00004 -0.00017 0.00011 -0.00005 2.61459 R37 2.04510 0.00001 -0.00004 0.00005 0.00001 2.04511 R38 2.03887 -0.00002 0.00003 -0.00004 -0.00001 2.03886 R39 2.03747 -0.00000 0.00000 -0.00000 0.00000 2.03747 R40 2.65628 0.00003 0.00003 -0.00001 0.00002 2.65630 R41 2.65443 0.00006 -0.00005 0.00015 0.00010 2.65453 R42 2.03962 -0.00001 0.00005 -0.00006 -0.00000 2.03961 R43 2.61833 -0.00001 -0.00003 -0.00003 -0.00006 2.61827 R44 2.04577 -0.00002 0.00002 -0.00002 0.00000 2.04577 R45 2.62146 -0.00004 0.00005 -0.00010 -0.00005 2.62142 R46 2.04366 -0.00001 -0.00000 -0.00004 -0.00004 2.04362 R47 2.65415 0.00003 0.00001 0.00005 0.00006 2.65421 R48 2.04606 -0.00000 0.00000 0.00002 0.00002 2.04607 R49 2.65099 0.00002 -0.00002 0.00002 -0.00000 2.65098 R50 2.04631 0.00000 -0.00001 0.00003 0.00003 2.04634 R51 2.69841 -0.00004 -0.00000 -0.00003 -0.00003 2.69838 A1 1.55941 -0.00002 0.00020 -0.00018 0.00002 1.55943 A2 1.88862 0.00001 -0.00034 0.00015 -0.00019 1.88843 A3 2.10541 0.00005 0.00031 -0.00012 0.00019 2.10560 A4 1.90590 -0.00003 -0.00000 0.00002 0.00001 1.90591 A5 2.27187 -0.00002 -0.00030 0.00010 -0.00020 2.27167 A6 1.96505 -0.00000 -0.00008 0.00010 0.00003 1.96508 A7 1.79809 0.00001 0.00030 -0.00031 -0.00001 1.79808 A8 1.79888 -0.00003 0.00035 -0.00030 0.00005 1.79892 A9 1.87118 -0.00002 0.00008 -0.00019 -0.00011 1.87107 A10 1.90180 0.00003 -0.00023 0.00008 -0.00015 1.90165 A11 1.92490 0.00001 -0.00020 0.00039 0.00019 1.92510 A12 1.92224 -0.00001 0.00044 -0.00040 0.00005 1.92229 A13 1.90877 0.00000 -0.00002 -0.00004 -0.00007 1.90870 A14 1.93393 -0.00002 -0.00006 0.00014 0.00008 1.93401 A15 1.94993 0.00001 0.00002 0.00005 0.00007 1.95000 A16 1.98271 0.00002 0.00026 -0.00027 -0.00001 1.98270 A17 1.85350 -0.00002 0.00009 -0.00014 -0.00005 1.85345 A18 1.92290 -0.00003 0.00024 -0.00024 0.00000 1.92290 A19 1.88703 0.00001 -0.00042 0.00044 0.00002 1.88705 A20 1.86188 0.00001 -0.00025 0.00021 -0.00004 1.86184 A21 1.96112 0.00002 -0.00003 0.00005 0.00002 1.96114 A22 1.88588 0.00001 -0.00002 0.00020 0.00017 1.88605 A23 1.87190 -0.00003 -0.00012 -0.00010 -0.00022 1.87168 A24 1.89747 -0.00002 0.00023 -0.00030 -0.00007 1.89739 A25 1.94509 0.00000 -0.00001 0.00006 0.00006 1.94515 A26 1.90073 0.00001 -0.00006 0.00010 0.00005 1.90078 A27 2.15103 0.00000 -0.00037 0.00028 -0.00009 2.15094 A28 2.10938 -0.00000 0.00021 -0.00014 0.00007 2.10945 A29 2.02274 -0.00000 0.00016 -0.00015 0.00001 2.02275 A30 1.93460 0.00001 0.00013 -0.00011 0.00002 1.93462 A31 1.93254 0.00000 -0.00009 0.00009 -0.00000 1.93254 A32 1.91375 -0.00002 0.00006 -0.00012 -0.00007 1.91369 A33 1.89912 -0.00000 -0.00007 0.00010 0.00002 1.89914 A34 1.89498 0.00001 -0.00002 0.00006 0.00004 1.89502 A35 1.88782 0.00001 -0.00000 -0.00002 -0.00002 1.88781 A36 1.97712 0.00000 -0.00000 -0.00000 -0.00000 1.97712 A37 2.10071 0.00002 -0.00004 0.00020 0.00016 2.10086 A38 2.20467 -0.00002 0.00004 -0.00020 -0.00016 2.20451 A39 2.08515 -0.00001 -0.00002 0.00004 0.00002 2.08517 A40 2.03273 0.00000 0.00014 -0.00013 0.00001 2.03274 A41 2.16531 0.00001 -0.00013 0.00009 -0.00003 2.16528 A42 2.13607 0.00001 -0.00004 0.00006 0.00001 2.13608 A43 2.06497 0.00000 0.00022 -0.00022 -0.00000 2.06497 A44 2.08211 -0.00001 -0.00017 0.00017 -0.00001 2.08210 A45 1.99656 0.00000 0.00002 -0.00003 -0.00000 1.99656 A46 2.08314 0.00002 0.00008 -0.00001 0.00008 2.08322 A47 2.20348 -0.00002 -0.00011 0.00003 -0.00007 2.20341 A48 2.04264 0.00001 -0.00013 0.00013 0.00000 2.04265 A49 2.11282 0.00000 0.00001 0.00005 0.00006 2.11289 A50 2.12772 -0.00002 0.00012 -0.00019 -0.00007 2.12765 A51 2.06356 0.00001 -0.00017 0.00015 -0.00002 2.06353 A52 2.11850 0.00001 -0.00008 0.00012 0.00004 2.11854 A53 2.10112 -0.00001 0.00025 -0.00027 -0.00002 2.10110 A54 1.92570 0.00003 -0.00019 0.00016 -0.00004 1.92567 A55 2.14721 -0.00002 0.00009 -0.00005 0.00004 2.14726 A56 2.21025 -0.00001 0.00010 -0.00011 -0.00001 2.21025 A57 1.92659 0.00002 -0.00015 0.00011 -0.00004 1.92655 A58 2.10225 -0.00002 0.00006 -0.00002 0.00005 2.10230 A59 2.25434 -0.00000 0.00008 -0.00009 -0.00001 2.25433 A60 2.06528 0.00002 -0.00020 0.00017 -0.00003 2.06525 A61 2.08185 0.00001 -0.00012 0.00012 0.00000 2.08186 A62 2.13605 -0.00004 0.00032 -0.00029 0.00003 2.13607 A63 2.12092 -0.00001 -0.00005 -0.00004 -0.00009 2.12083 A64 2.09461 0.00000 0.00010 -0.00005 0.00005 2.09466 A65 2.06766 0.00001 -0.00005 0.00009 0.00004 2.06770 A66 1.99619 0.00002 -0.00045 0.00044 -0.00001 1.99617 A67 2.12716 -0.00002 0.00023 -0.00028 -0.00004 2.12712 A68 2.15984 -0.00000 0.00022 -0.00016 0.00005 2.15989 A69 2.11245 -0.00000 0.00002 -0.00004 -0.00002 2.11244 A70 2.10104 0.00001 0.00000 0.00004 0.00005 2.10109 A71 2.06967 -0.00001 -0.00002 -0.00001 -0.00003 2.06964 A72 2.11209 -0.00000 0.00005 -0.00008 -0.00003 2.11205 A73 2.07935 0.00000 0.00012 -0.00012 -0.00000 2.07935 A74 2.09175 0.00000 -0.00017 0.00020 0.00004 2.09179 A75 2.09264 -0.00002 0.00003 -0.00006 -0.00003 2.09261 A76 2.09677 0.00001 -0.00006 0.00007 0.00000 2.09678 A77 2.09377 0.00002 0.00004 -0.00001 0.00003 2.09380 A78 2.09274 -0.00002 -0.00001 -0.00001 -0.00002 2.09272 A79 2.09726 0.00000 -0.00005 0.00004 -0.00001 2.09725 A80 2.09319 0.00001 0.00007 -0.00003 0.00004 2.09322 A81 2.08879 0.00004 -0.00003 0.00009 0.00006 2.08885 A82 2.09669 -0.00004 0.00005 -0.00013 -0.00008 2.09662 A83 2.09770 0.00000 -0.00002 0.00003 0.00001 2.09771 A84 3.14027 0.00010 0.00016 0.00239 0.00255 3.14282 A85 3.14030 0.00005 0.00026 0.00090 0.00116 3.14146 D1 0.00861 0.00002 0.00032 -0.00003 0.00029 0.00890 D2 3.11287 0.00001 0.00017 -0.00013 0.00004 3.11291 D3 -0.00548 -0.00001 -0.00013 -0.00014 -0.00027 -0.00574 D4 3.13215 -0.00000 0.00004 0.00013 0.00017 3.13232 D5 -2.77611 -0.00000 -0.00361 0.00087 -0.00274 -2.77885 D6 -0.69606 -0.00000 -0.00316 0.00033 -0.00283 -0.69888 D7 1.43038 -0.00000 -0.00351 0.00081 -0.00270 1.42768 D8 3.14074 0.00001 0.00103 -0.00002 0.00101 -3.14143 D9 -0.00337 0.00000 0.00048 -0.00069 -0.00022 -0.00359 D10 -1.00711 -0.00000 0.00192 -0.00058 0.00134 -1.00578 D11 1.08619 -0.00000 0.00216 -0.00079 0.00137 1.08757 D12 3.13277 -0.00000 0.00202 -0.00062 0.00140 3.13417 D13 2.13760 0.00001 0.00260 0.00025 0.00286 2.14045 D14 -2.05228 0.00001 0.00285 0.00004 0.00289 -2.04939 D15 -0.00571 0.00001 0.00271 0.00021 0.00292 -0.00278 D16 -0.00045 0.00001 -0.00041 0.00082 0.00041 -0.00004 D17 -3.13681 0.00000 -0.00046 0.00047 0.00002 -3.13679 D18 3.13830 -0.00000 -0.00104 0.00006 -0.00098 3.13732 D19 0.00194 -0.00001 -0.00108 -0.00028 -0.00137 0.00057 D20 -0.00922 -0.00001 -0.00042 0.00020 -0.00022 -0.00944 D21 -3.11083 -0.00000 -0.00025 0.00029 0.00004 -3.11079 D22 0.00496 0.00000 0.00032 -0.00031 0.00001 0.00497 D23 -3.13418 0.00000 0.00006 -0.00013 -0.00007 -3.13424 D24 0.00622 -0.00001 -0.00040 0.00037 -0.00004 0.00618 D25 -3.13881 0.00001 -0.00006 0.00031 0.00025 -3.13856 D26 0.00397 -0.00002 0.00015 -0.00056 -0.00040 0.00357 D27 3.14009 -0.00001 0.00020 -0.00019 0.00001 3.14010 D28 -0.00652 0.00002 0.00017 0.00011 0.00027 -0.00625 D29 3.13858 -0.00000 -0.00018 0.00016 -0.00002 3.13856 D30 -0.92191 0.00001 -0.00119 0.00020 -0.00100 -0.92291 D31 1.26662 -0.00001 -0.00064 -0.00030 -0.00094 1.26567 D32 -2.97559 0.00001 -0.00075 -0.00027 -0.00103 -2.97662 D33 -2.98876 -0.00002 -0.00121 0.00043 -0.00078 -2.98954 D34 -0.80023 -0.00003 -0.00066 -0.00007 -0.00073 -0.80096 D35 1.24075 -0.00002 -0.00077 -0.00004 -0.00081 1.23994 D36 1.16516 0.00001 -0.00140 0.00053 -0.00087 1.16429 D37 -2.92950 -0.00000 -0.00085 0.00004 -0.00081 -2.93031 D38 -0.88852 0.00001 -0.00096 0.00006 -0.00090 -0.88941 D39 1.13995 0.00003 0.00049 0.00046 0.00094 1.14089 D40 -0.94662 0.00001 0.00038 0.00038 0.00076 -0.94585 D41 -3.04171 0.00001 0.00031 0.00041 0.00072 -3.04099 D42 -3.09529 0.00002 0.00071 0.00005 0.00075 -3.09454 D43 1.10133 0.00000 0.00060 -0.00003 0.00057 1.10190 D44 -0.99377 0.00001 0.00053 -0.00000 0.00052 -0.99324 D45 -0.98100 0.00001 0.00093 -0.00018 0.00075 -0.98025 D46 -3.06757 -0.00002 0.00082 -0.00025 0.00057 -3.06700 D47 1.12052 -0.00001 0.00075 -0.00023 0.00052 1.12105 D48 -3.10489 -0.00001 0.00057 -0.00012 0.00045 -3.10444 D49 0.04657 -0.00001 0.00051 -0.00012 0.00039 0.04696 D50 1.12464 0.00000 0.00061 -0.00010 0.00051 1.12515 D51 -2.00708 0.00000 0.00054 -0.00009 0.00045 -2.00663 D52 -0.99759 0.00002 0.00011 0.00033 0.00044 -0.99714 D53 2.15388 0.00002 0.00005 0.00034 0.00038 2.15426 D54 1.12898 0.00001 0.00062 -0.00009 0.00053 1.12950 D55 -0.98048 0.00000 0.00069 -0.00020 0.00049 -0.97999 D56 -3.06227 0.00001 0.00071 -0.00016 0.00055 -3.06172 D57 -1.09224 0.00000 0.00007 0.00041 0.00048 -1.09176 D58 3.08149 -0.00001 0.00014 0.00030 0.00044 3.08193 D59 0.99970 0.00000 0.00016 0.00034 0.00051 1.00021 D60 -3.12078 -0.00000 0.00048 0.00004 0.00051 -3.12026 D61 1.05295 -0.00001 0.00055 -0.00007 0.00047 1.05343 D62 -1.02883 -0.00000 0.00057 -0.00003 0.00054 -1.02830 D63 1.92078 0.00000 -0.00067 0.00015 -0.00052 1.92026 D64 -1.26337 -0.00001 -0.00085 0.00004 -0.00080 -1.26418 D65 -2.15952 0.00000 -0.00025 -0.00018 -0.00043 -2.15995 D66 0.93950 -0.00001 -0.00042 -0.00029 -0.00071 0.93879 D67 -0.11530 0.00001 -0.00076 0.00033 -0.00043 -0.11573 D68 2.98373 -0.00000 -0.00094 0.00022 -0.00071 2.98302 D69 0.00682 0.00000 -0.00015 0.00008 -0.00007 0.00675 D70 -3.13537 0.00000 -0.00016 0.00015 -0.00002 -3.13538 D71 3.13900 0.00000 -0.00009 0.00008 -0.00001 3.13898 D72 -0.00319 0.00000 -0.00010 0.00014 0.00004 -0.00315 D73 3.13533 0.00000 0.00009 -0.00010 -0.00000 3.13532 D74 0.00289 0.00000 0.00010 -0.00013 -0.00003 0.00287 D75 0.00291 -0.00000 0.00004 -0.00010 -0.00006 0.00285 D76 -3.12952 -0.00000 0.00005 -0.00013 -0.00008 -3.12960 D77 -3.14061 -0.00000 0.00008 -0.00004 0.00003 -3.14058 D78 0.00142 -0.00000 0.00002 0.00002 0.00004 0.00146 D79 0.00156 -0.00000 0.00009 -0.00011 -0.00002 0.00154 D80 -3.13959 -0.00000 0.00003 -0.00004 -0.00001 -3.13960 D81 -0.00109 -0.00000 0.00003 0.00003 0.00006 -0.00103 D82 -3.14025 0.00000 -0.00004 0.00006 0.00002 -3.14022 D83 3.13126 -0.00000 0.00003 0.00006 0.00008 3.13134 D84 -0.00790 0.00000 -0.00004 0.00009 0.00005 -0.00785 D85 0.00168 0.00001 -0.00007 0.00028 0.00021 0.00189 D86 -3.13551 -0.00000 -0.00026 -0.00002 -0.00028 -3.13578 D87 3.14061 0.00001 0.00021 0.00008 0.00029 3.14090 D88 0.00343 -0.00000 0.00002 -0.00021 -0.00020 0.00323 D89 -3.03371 -0.00002 -0.00162 -0.00096 -0.00258 -3.03629 D90 0.10914 -0.00002 -0.00152 -0.00106 -0.00258 0.10656 D91 0.11066 -0.00002 -0.00191 -0.00075 -0.00266 0.10799 D92 -3.02968 -0.00002 -0.00181 -0.00085 -0.00267 -3.03234 D93 -3.14134 -0.00000 0.00010 -0.00010 0.00001 -3.14134 D94 0.00051 0.00000 -0.00001 0.00002 0.00002 0.00053 D95 -0.00020 -0.00000 0.00016 -0.00016 -0.00000 -0.00020 D96 -3.14153 -0.00000 0.00005 -0.00004 0.00001 -3.14152 D97 3.14113 0.00000 -0.00016 0.00014 -0.00002 3.14111 D98 -0.00072 0.00000 -0.00005 0.00002 -0.00003 -0.00076 D99 -0.00287 0.00000 -0.00010 0.00010 0.00001 -0.00286 D100 3.13846 -0.00000 0.00002 -0.00002 -0.00000 3.13846 D101 -3.13600 -0.00000 -0.00002 -0.00011 -0.00012 -3.13612 D102 0.01242 -0.00001 -0.00012 -0.00012 -0.00025 0.01218 D103 0.00435 -0.00000 -0.00011 -0.00001 -0.00012 0.00423 D104 -3.13041 -0.00000 -0.00022 -0.00002 -0.00025 -3.13066 D105 3.13704 0.00000 0.00001 0.00008 0.00009 3.13713 D106 -0.00311 0.00000 0.00002 0.00003 0.00004 -0.00307 D107 -0.00333 0.00000 0.00011 -0.00002 0.00009 -0.00324 D108 3.13971 -0.00000 0.00011 -0.00007 0.00004 3.13975 D109 -0.00248 0.00000 0.00005 0.00005 0.00011 -0.00237 D110 -3.14044 -0.00000 -0.00004 0.00001 -0.00003 -3.14047 D111 3.13240 0.00000 0.00016 0.00007 0.00023 3.13263 D112 -0.00555 0.00000 0.00007 0.00002 0.00009 -0.00546 D113 0.00045 -0.00000 -0.00005 0.00000 -0.00005 0.00040 D114 -3.13994 0.00000 -0.00003 0.00002 -0.00001 -3.13995 D115 3.14059 -0.00000 -0.00005 0.00005 0.00000 3.14059 D116 0.00020 0.00000 -0.00003 0.00007 0.00004 0.00024 D117 -0.00049 -0.00000 0.00001 -0.00007 -0.00006 -0.00055 D118 3.14159 -0.00000 -0.00006 -0.00007 -0.00013 3.14146 D119 3.13747 0.00000 0.00010 -0.00002 0.00008 3.13755 D120 -0.00363 -0.00000 0.00003 -0.00002 0.00001 -0.00362 D121 0.00150 0.00000 -0.00001 0.00004 0.00003 0.00153 D122 -3.14059 0.00000 0.00006 0.00004 0.00010 -3.14049 D123 -3.14130 0.00000 -0.00003 0.00003 -0.00001 -3.14131 D124 -0.00020 0.00000 0.00004 0.00002 0.00006 -0.00013 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.014535 0.001800 NO RMS Displacement 0.002613 0.001200 NO Predicted change in Energy=-5.952684D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751199 -1.696206 2.556862 2 9 0 -3.579431 -1.145414 1.752063 3 9 0 -7.061176 -1.208704 -1.392704 4 8 0 -0.921072 0.297322 -1.306750 5 7 0 -2.142707 2.083321 0.703151 6 7 0 1.562296 -1.011280 0.218340 7 7 0 -1.829298 2.806147 -0.407088 8 7 0 -3.453685 3.840070 0.764709 9 7 0 8.716335 0.915338 -1.614552 10 6 0 -1.589597 -0.202298 -0.158531 11 6 0 -0.887828 -1.552493 0.237514 12 6 0 -1.452535 0.830194 0.994560 13 6 0 -3.075507 -0.472571 -0.479078 14 6 0 -0.812043 -2.525694 -0.952508 15 6 0 0.483813 -1.365987 0.846999 16 6 0 -3.992313 -0.928284 0.469730 17 6 0 -3.578009 -0.278364 -1.770250 18 6 0 2.669119 -0.964881 1.046491 19 6 0 -5.326705 -1.182941 0.199340 20 6 0 -4.910875 -0.519265 -2.096363 21 6 0 -3.112362 2.718478 1.385350 22 6 0 2.414968 -1.304497 2.352165 23 6 0 -5.758041 -0.967716 -1.098618 24 6 0 3.974151 -0.569220 0.487113 25 6 0 -2.645040 3.845659 -0.326359 26 6 0 5.150382 -0.626570 1.254613 27 6 0 4.062478 -0.120747 -0.841155 28 6 0 6.370962 -0.246090 0.720663 29 6 0 5.279087 0.261702 -1.386960 30 6 0 6.444455 0.202609 -0.608252 31 6 0 7.699792 0.596086 -1.163469 32 1 0 -1.513619 -2.006253 1.007673 33 1 0 -0.395365 1.052670 1.141014 34 1 0 -1.863639 0.444540 1.924646 35 1 0 -0.177728 -2.124261 -1.741701 36 1 0 -1.806230 -2.713811 -1.361545 37 1 0 -0.394301 -3.478656 -0.621394 38 1 0 -1.099983 1.253222 -1.371294 39 1 0 -2.898703 0.063312 -2.538901 40 1 0 -5.995913 -1.533800 0.973422 41 1 0 -5.282058 -0.364701 -3.101126 42 1 0 -3.526722 2.341028 2.307253 43 1 0 3.092669 -1.343717 3.189821 44 1 0 -2.650965 4.624847 -1.073188 45 1 0 5.119591 -0.976995 2.278443 46 1 0 3.164497 -0.073968 -1.441943 47 1 0 7.268135 -0.297097 1.324644 48 1 0 5.331126 0.606753 -2.412074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439079 0.000000 3 F 8.767550 4.692133 0.000000 4 O 4.658126 4.301708 6.322688 0.000000 5 N 5.108401 3.686342 6.278644 2.953284 0.000000 6 N 2.568207 5.367276 8.774891 3.194598 4.851664 7 N 5.976215 4.831121 6.668059 2.815753 1.361371 8 N 7.179361 5.083870 6.569517 4.822461 2.192857 9 N 9.362919 12.913816 15.921389 9.662106 11.164888 10 C 3.883870 2.915352 5.698615 1.419490 2.504491 11 C 2.843666 3.115172 6.394218 2.409911 3.874362 12 C 3.698639 3.000087 6.427518 2.421246 1.459994 13 C 5.035662 2.384250 4.154775 2.432975 2.966541 14 C 3.930324 4.108322 6.401555 2.847244 5.074928 15 C 1.761866 4.168662 7.871967 3.062505 4.337860 16 C 5.238963 1.364549 3.600724 3.753733 3.541933 17 C 6.283010 3.627459 3.624986 2.757818 3.708821 18 C 2.548426 6.290850 10.034329 4.474412 5.706407 19 C 6.539286 2.337803 2.354497 4.885600 4.589132 20 C 7.422720 4.120096 2.365218 4.148353 4.719479 21 C 5.982389 3.909257 6.223622 4.232156 1.345010 22 C 1.721472 6.026463 10.189727 5.204099 5.913456 23 C 7.500896 3.592256 1.357469 5.003989 5.062197 24 C 3.992666 7.680410 11.212542 5.285078 6.670727 25 C 7.110532 5.486687 6.796023 4.064963 2.101919 26 C 4.710922 8.759354 12.508769 6.654074 7.799793 27 C 4.999316 8.134709 11.190332 5.022681 6.763661 28 C 6.087381 10.044047 13.631408 7.588113 8.826609 29 C 6.315767 9.502988 12.427559 6.200780 7.922745 30 C 6.785029 10.385881 13.601810 7.399179 8.887981 31 C 8.208435 11.779389 14.872659 8.627229 10.127730 32 H 2.761434 2.358546 6.096989 3.318753 4.148868 33 H 3.297811 3.917043 7.481081 2.615046 2.075372 34 H 3.438004 2.345566 6.383762 3.369277 2.062894 35 H 4.418572 4.973541 6.952834 2.570177 5.248065 36 H 4.788515 3.911350 5.466331 3.139017 5.233417 37 H 3.819765 4.606774 7.084830 3.873656 5.978873 38 H 5.249420 4.653651 6.449601 0.974638 2.465696 39 H 6.510337 4.509631 4.500886 2.341790 3.893952 40 H 6.932328 2.568367 2.615153 5.857149 5.291862 41 H 8.377704 5.202105 2.606973 4.761960 5.506438 42 H 5.887459 3.530764 6.227572 4.901751 2.134258 43 H 2.450993 6.828132 11.140840 6.246781 6.733296 44 H 8.044109 6.491533 7.319998 4.666321 3.142142 45 H 4.435948 8.716561 12.724076 7.139125 8.036670 46 H 4.944300 7.538583 10.288558 4.104632 6.117331 47 H 6.778373 10.889078 14.613151 8.622104 9.727106 48 H 7.139305 9.990402 12.565991 6.356687 8.230617 6 7 8 9 10 6 N 0.000000 7 N 5.144591 0.000000 8 N 6.999584 2.254049 0.000000 9 N 7.632275 10.781628 12.740656 0.000000 10 C 3.275807 3.028196 4.546200 10.468110 0.000000 11 C 2.509261 4.505510 5.995106 10.087631 1.572374 12 C 3.617009 2.451725 3.621710 10.498602 1.553848 13 C 4.720786 3.508306 4.504320 11.927411 1.543933 14 C 3.049889 5.455348 7.102821 10.152290 2.575493 15 C 1.297750 4.932537 6.527917 8.890337 2.581529 16 C 5.560915 4.403796 4.807737 13.009724 2.587434 17 C 5.560071 3.798737 4.837662 12.353140 2.560704 18 C 1.383127 6.047255 7.788176 6.869148 4.491132 19 C 6.891166 5.339703 5.390593 14.314327 3.880169 20 C 6.892161 4.838195 5.414142 13.710984 3.858309 21 C 6.093064 2.206076 1.326524 12.335672 3.637762 22 C 2.316513 6.521094 7.964149 7.769796 4.853347 23 C 7.437985 5.491382 5.647730 14.605466 4.341147 24 C 2.466718 6.772940 8.642433 5.395296 5.613090 25 C 6.448893 1.323834 1.358075 11.803688 4.186654 26 C 3.754493 7.953661 9.706742 4.829660 6.899586 27 C 2.857706 6.593038 8.646362 4.830114 5.693731 28 C 4.895009 8.822258 10.640598 3.507551 8.009082 29 C 4.244055 7.613376 9.679654 3.506239 6.993079 30 C 5.098260 8.676051 10.634346 2.584968 8.056810 31 C 6.493217 9.811220 11.774606 1.157047 9.377636 32 H 3.327803 5.025972 6.164608 10.957359 2.149432 33 H 2.990594 2.743622 4.155060 9.520246 2.165629 34 H 4.094866 3.318938 3.924707 11.166173 2.198437 35 H 2.847486 5.368221 7.251706 9.399984 2.862472 36 H 4.091652 5.601915 7.084378 11.133693 2.793183 37 H 3.259044 6.450107 8.052631 10.163524 3.518167 38 H 3.839614 1.968037 4.098073 9.825143 1.956796 39 H 5.353283 3.634748 5.048341 11.682871 2.729554 40 H 7.613783 6.172651 5.948526 15.137573 4.740236 41 H 7.634272 5.406817 5.997310 14.135183 4.724353 42 H 6.442021 3.235001 2.152187 12.934667 4.037456 43 H 3.358907 7.374611 8.695261 7.733754 5.868382 44 H 7.154407 2.103924 2.153624 11.969504 5.026373 45 H 4.110906 8.355316 9.949702 5.627868 7.179986 46 H 2.490409 5.856959 7.999333 5.641935 4.925954 47 H 5.855814 9.766899 11.505960 3.493730 8.981548 48 H 4.872492 7.754287 9.885302 3.491548 7.323211 11 12 13 14 15 11 C 0.000000 12 C 2.563047 0.000000 13 C 2.542769 2.550067 0.000000 14 C 1.539161 3.932339 3.092365 0.000000 15 C 1.512500 2.931626 3.901978 2.502476 0.000000 16 C 3.175120 3.133395 1.395867 3.832571 4.513272 17 C 3.590486 3.659332 1.399053 3.656469 4.952909 18 C 3.694807 4.495890 5.964097 4.307042 2.230750 19 C 4.454397 4.437824 2.456169 4.848909 5.849367 20 C 4.764394 4.830627 2.446705 4.704742 6.203465 21 C 4.950482 2.544279 3.695977 6.185337 5.468560 22 C 3.929595 4.621427 6.233247 4.777634 2.449218 23 C 5.083914 5.113830 2.797318 5.187634 6.550175 24 C 4.966686 5.627147 7.116217 5.367304 3.598169 25 C 5.704892 3.501417 4.342319 6.659285 6.190940 26 C 6.192883 6.766706 8.408011 6.635402 4.742336 27 C 5.264879 5.889780 7.155816 5.436646 4.148172 28 C 7.391222 7.901931 9.525044 7.719563 5.994052 29 C 6.630314 7.163069 8.435796 6.712689 5.534853 30 C 7.586704 8.082408 9.544749 7.760084 6.333048 31 C 8.962497 9.406220 10.849769 9.068701 7.743517 32 H 1.091172 2.837135 2.646149 2.145771 2.103685 33 H 2.801019 1.090208 3.483421 4.166671 2.590232 34 H 2.790477 1.087564 2.843872 4.266868 3.154340 35 H 2.179095 4.223868 3.566430 1.089188 2.777406 36 H 2.179245 4.270398 2.722676 1.091379 3.455227 37 H 2.165963 4.722007 4.030591 1.091916 2.718571 38 H 3.241189 2.429096 2.770759 3.812938 3.780144 39 H 3.789844 3.894207 2.135720 3.684257 4.994860 40 H 5.160856 5.121639 3.429975 5.618324 6.483131 41 H 5.645053 5.733032 3.428649 5.409944 7.059429 42 H 5.138783 2.882366 3.985421 6.456045 5.653202 43 H 4.960248 5.495811 7.229531 5.814011 3.506485 44 H 6.556380 4.484551 5.149454 7.384202 7.028801 45 H 6.370689 6.935931 8.661294 6.929776 4.867319 46 H 4.629034 5.298211 6.326424 4.697167 3.754282 47 H 8.323317 8.799423 10.501197 8.685697 6.884599 48 H 7.096341 7.594283 8.693267 7.048480 6.165201 16 17 18 19 20 16 C 0.000000 17 C 2.368872 0.000000 18 C 6.686454 6.887085 0.000000 19 C 1.385122 2.784867 8.043532 0.000000 20 C 2.756064 1.393167 8.217810 2.425621 0.000000 21 C 3.861547 4.376722 6.863489 4.640151 5.083301 22 C 6.688674 7.345953 1.372850 8.036351 8.606624 23 C 2.362005 2.383031 8.695891 1.384582 1.383580 24 C 7.974571 7.887674 1.473961 9.325524 9.253136 25 C 5.023886 4.467976 7.298376 5.723155 5.226804 26 C 9.181282 9.244233 2.512854 10.544785 10.605161 27 C 8.200621 7.698383 2.493435 9.506190 9.069477 28 C 10.388736 10.256106 3.785032 11.746697 11.631428 29 C 9.530070 8.881820 3.773344 10.820636 10.244437 30 C 10.553061 10.101057 4.284200 11.879906 11.475151 31 C 11.903628 11.327914 5.712111 13.217859 12.694220 32 H 2.755962 3.868353 4.310598 3.983826 4.836065 33 H 4.160870 4.514015 3.670219 5.495709 5.774203 34 H 2.921075 4.136896 4.827372 4.197405 5.136447 35 H 4.568572 3.869116 4.150026 5.582624 5.010437 36 H 3.364615 3.039349 5.374582 4.144113 3.872313 37 H 4.543197 4.658083 4.299470 5.502047 5.597586 38 H 4.063731 2.940329 4.997178 5.125130 4.265012 39 H 3.351284 1.081214 6.701705 3.866045 2.141045 40 H 2.152850 3.866537 8.683995 1.081731 3.410303 41 H 3.838239 2.163901 8.988000 3.400674 1.082227 42 H 3.779109 4.846636 7.134914 4.483480 5.430377 43 H 7.600556 8.380645 2.217381 8.936145 9.627054 44 H 5.917522 5.038530 8.002586 6.519916 5.711039 45 H 9.289813 9.619161 2.742749 10.653178 10.952566 46 H 7.456828 6.753588 2.689131 8.719183 8.114073 47 H 11.310481 11.279076 4.655562 12.676002 12.652310 48 H 9.878646 8.975971 4.638748 11.118087 10.308548 21 22 23 24 25 21 C 0.000000 22 C 6.904378 0.000000 23 C 5.172788 8.878030 0.000000 24 C 7.863489 2.539705 9.868582 0.000000 25 C 2.102112 7.700797 5.784094 7.997911 0.000000 26 C 8.915121 3.024349 11.164576 1.405654 9.125179 27 C 8.030993 3.783232 9.860336 1.404715 7.809493 28 C 9.958108 4.408164 12.285896 2.429745 9.956252 29 C 9.172670 4.963589 11.109132 2.430111 8.761359 30 C 10.081508 5.222279 12.268293 2.810328 9.796437 31 C 11.309452 6.625802 13.548540 4.238249 10.875477 32 H 5.002170 4.211166 4.850787 5.696637 6.107751 33 H 3.196355 3.862784 6.152740 4.706462 3.874920 34 H 2.649706 4.642024 5.128446 6.097049 4.152736 35 H 6.468589 4.914655 5.735071 4.962244 6.612924 36 H 6.225847 5.796234 4.328370 6.436584 6.693418 37 H 7.058282 4.632603 5.941571 5.364418 7.668015 38 H 3.714260 5.723718 5.167632 5.702789 3.193715 39 H 4.742921 7.350410 3.363517 7.536111 4.389286 40 H 5.154261 8.526220 2.161107 10.028414 6.469649 41 H 5.860208 9.479758 2.144813 9.929486 5.690371 42 H 1.078920 6.971051 5.246573 8.248973 3.158670 43 H 7.632821 1.078185 9.842111 2.946437 8.497908 44 H 3.145081 8.517854 6.397760 8.561835 1.079315 45 H 9.067480 2.725377 11.389799 2.164989 9.504340 46 H 7.429017 4.058478 8.973758 2.149900 7.096387 47 H 10.809815 5.062004 13.266620 3.409669 10.870109 48 H 9.495910 5.903797 11.277133 3.410217 8.857761 26 27 28 29 30 26 C 0.000000 27 C 2.414878 0.000000 28 C 1.385527 2.789997 0.000000 29 C 2.789893 1.387195 2.427369 0.000000 30 C 2.415043 2.415081 1.404545 1.402840 0.000000 31 C 3.720417 3.721262 2.454587 2.453889 1.427922 32 H 6.809802 6.169777 8.083760 7.551076 8.415535 33 H 5.795521 5.017795 6.902656 6.262244 7.110954 34 H 7.126900 6.564150 8.350760 7.875195 8.688989 35 H 6.293626 4.775395 7.244040 5.966196 7.110017 36 H 7.719799 6.437120 8.791570 7.684793 8.783322 37 H 6.511321 5.584507 7.617045 6.838399 7.766625 38 H 7.035344 5.368411 7.901850 6.455687 7.655361 39 H 8.924934 7.167583 9.830929 8.260906 9.541561 40 H 11.186689 10.317976 12.436305 11.658510 12.660156 41 H 11.308264 9.617033 12.264298 10.717674 12.001973 42 H 9.230754 8.577224 10.352517 9.773080 10.606478 43 H 2.914363 4.322610 4.248381 5.320219 5.296315 44 H 9.687985 8.224647 10.408607 9.056556 10.124179 45 H 1.082577 3.403313 2.127635 3.872337 3.388176 46 H 3.394189 1.081436 3.871422 2.141772 3.395535 47 H 2.144374 3.872728 1.082735 3.409012 2.159686 48 H 3.872770 2.146278 3.409199 1.082878 2.157917 31 32 33 34 35 31 C 0.000000 32 H 9.816973 0.000000 33 H 8.429156 3.259645 0.000000 34 H 10.050802 2.640027 1.771928 0.000000 35 H 8.354039 3.059017 4.295382 4.783633 0.000000 36 H 10.067725 2.489870 4.737058 4.558237 1.773162 37 H 9.078089 2.464691 4.861995 4.902320 1.770982 38 H 8.826724 4.056446 2.616944 3.478557 3.520674 39 H 10.700642 4.333560 4.559309 4.597819 3.581160 40 H 14.024087 4.507254 6.171227 4.679139 6.447620 41 H 13.160777 5.811889 6.624535 6.131790 5.567609 42 H 11.879619 4.963905 3.581254 2.551255 6.895550 43 H 6.628692 5.139904 4.701772 5.418811 5.968640 44 H 11.107530 7.042373 4.769786 5.204023 7.219021 45 H 4.580259 6.831816 5.985652 7.135225 6.748287 46 H 4.592975 5.623087 4.540220 6.073296 3.932433 47 H 2.678583 8.952145 7.783626 9.181467 8.257232 48 H 2.677631 8.085357 6.753960 8.402267 6.185088 36 37 38 39 40 36 H 0.000000 37 H 1.768150 0.000000 38 H 4.029420 4.842623 0.000000 39 H 3.208126 4.742826 2.452465 0.000000 40 H 4.939427 6.140355 6.102074 4.947715 0.000000 41 H 4.541567 6.303646 4.806220 2.485895 4.298641 42 H 6.478547 7.228953 4.539173 5.391438 4.784381 43 H 6.825782 5.589479 6.717603 8.408003 9.356862 44 H 7.392741 8.423978 3.723207 4.797634 7.301110 45 H 8.014552 6.713447 7.548348 9.411805 11.205693 46 H 5.628797 4.993019 4.466790 6.163161 9.585312 47 H 9.767304 8.521872 8.927316 10.882163 13.326206 48 H 7.941763 7.257934 6.546778 8.248727 12.014381 41 42 43 44 45 41 H 0.000000 42 H 6.297042 0.000000 43 H 10.520006 7.627097 0.000000 44 H 5.994229 4.172548 9.315918 0.000000 45 H 11.726422 9.261147 2.252446 10.148675 0.000000 46 H 8.612880 8.041212 4.803193 7.485615 4.298735 47 H 13.307868 11.155903 4.691356 11.329769 2.447087 48 H 10.679803 10.185344 6.340051 9.036120 4.955195 46 47 48 46 H 0.000000 47 H 4.954153 0.000000 48 H 2.469578 4.304882 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2702393 0.0615971 0.0586243 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 3072.9284006281 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-24775.chk" B after Tr= -0.000023 -0.000011 -0.000163 Rot= 1.000000 -0.000045 -0.000004 0.000013 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42774528. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2468. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3572 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2468. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3099 363. Error on total polarization charges = 0.02259 SCF Done: E(RB3LYP) = -1795.82579781 A.U. after 10 cycles NFock= 10 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 0.000028843 -0.000026307 0.000107608 2 9 0.000024256 -0.000005654 0.000035717 3 9 0.000132491 0.000020861 0.000023767 4 8 -0.000063771 -0.000031574 0.000028047 5 7 0.000084978 -0.000070503 -0.000077410 6 7 -0.000045943 -0.000004235 -0.000013138 7 7 -0.000029016 -0.000023482 0.000040466 8 7 -0.000039994 0.000008445 0.000051599 9 7 0.000086131 0.000020731 0.000028926 10 6 0.000033049 0.000081736 -0.000121566 11 6 0.000005049 -0.000042035 0.000050164 12 6 -0.000018032 -0.000003797 0.000042779 13 6 0.000012455 -0.000018537 0.000140606 14 6 -0.000004428 0.000019613 -0.000000957 15 6 0.000025840 0.000029672 -0.000122111 16 6 -0.000007393 0.000024665 -0.000096776 17 6 -0.000043950 -0.000004905 -0.000045236 18 6 0.000020654 -0.000004662 0.000028195 19 6 0.000072040 0.000004762 0.000022437 20 6 0.000105151 0.000034477 -0.000000083 21 6 -0.000058290 0.000084023 -0.000013225 22 6 -0.000010212 -0.000007268 -0.000043010 23 6 -0.000233675 -0.000039121 -0.000026316 24 6 -0.000018064 0.000005343 0.000014999 25 6 0.000017300 -0.000012278 0.000012836 26 6 -0.000014963 -0.000011867 0.000033426 27 6 0.000022064 -0.000010465 -0.000016062 28 6 0.000043069 0.000004234 0.000007157 29 6 -0.000016202 0.000015865 -0.000043492 30 6 0.000037937 -0.000003022 0.000069741 31 6 -0.000137303 -0.000023775 -0.000084305 32 1 -0.000016799 0.000026642 -0.000018346 33 1 -0.000001988 -0.000011962 -0.000003606 34 1 -0.000003771 -0.000004822 0.000006888 35 1 0.000005680 0.000002762 -0.000013278 36 1 0.000008433 -0.000000664 0.000005078 37 1 0.000001601 0.000005569 0.000005522 38 1 0.000018173 -0.000020988 0.000013490 39 1 -0.000007065 -0.000001547 -0.000006069 40 1 -0.000004218 -0.000001235 0.000001102 41 1 -0.000008616 0.000001414 -0.000005425 42 1 0.000013074 -0.000004479 -0.000008989 43 1 -0.000015993 -0.000008732 0.000001031 44 1 0.000001776 -0.000006253 0.000008992 45 1 0.000010491 0.000012932 -0.000023124 46 1 -0.000001684 0.000001825 0.000000316 47 1 -0.000008656 -0.000001310 -0.000005597 48 1 -0.000000512 -0.000000090 0.000007233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233675 RMS 0.000044902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135986 RMS 0.000021707 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= -2.97D-07 DEPred=-5.95D-07 R= 5.00D-01 Trust test= 5.00D-01 RLast= 1.06D-02 DXMaxT set to 3.76D-01 ITU= 0 1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00140 0.00254 0.00291 0.00627 0.00747 Eigenvalues --- 0.00874 0.01037 0.01194 0.01467 0.01493 Eigenvalues --- 0.01614 0.01646 0.01746 0.01764 0.01942 Eigenvalues --- 0.02042 0.02053 0.02113 0.02118 0.02139 Eigenvalues --- 0.02144 0.02154 0.02156 0.02162 0.02186 Eigenvalues --- 0.02195 0.02227 0.02239 0.02280 0.02284 Eigenvalues --- 0.02292 0.02359 0.02463 0.02472 0.02544 Eigenvalues --- 0.02907 0.03622 0.04268 0.04784 0.04877 Eigenvalues --- 0.05351 0.05481 0.05581 0.05645 0.05849 Eigenvalues --- 0.06773 0.07164 0.07749 0.09425 0.12834 Eigenvalues --- 0.14793 0.15943 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16007 Eigenvalues --- 0.16013 0.16026 0.16039 0.16097 0.17053 Eigenvalues --- 0.17433 0.18649 0.19291 0.21809 0.22157 Eigenvalues --- 0.22543 0.23045 0.23417 0.23656 0.23988 Eigenvalues --- 0.24045 0.24417 0.24673 0.24944 0.24992 Eigenvalues --- 0.25001 0.25029 0.25107 0.25415 0.25641 Eigenvalues --- 0.26155 0.26975 0.27682 0.28562 0.29442 Eigenvalues --- 0.30894 0.31453 0.32155 0.32470 0.34569 Eigenvalues --- 0.34681 0.34724 0.34843 0.35017 0.35192 Eigenvalues --- 0.35310 0.35620 0.35633 0.35666 0.35723 Eigenvalues --- 0.35787 0.35792 0.35866 0.36092 0.36215 Eigenvalues --- 0.36295 0.38180 0.40943 0.41412 0.41926 Eigenvalues --- 0.42590 0.42742 0.43921 0.45072 0.45290 Eigenvalues --- 0.46244 0.46488 0.46971 0.47217 0.47500 Eigenvalues --- 0.47593 0.48116 0.48389 0.48653 0.50444 Eigenvalues --- 0.51806 0.52584 0.53538 0.54007 0.58768 Eigenvalues --- 0.61172 0.65285 1.30743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-7.71603060D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80316 0.37220 -0.04696 -0.12031 -0.03301 RFO-DIIS coefs: 0.00853 0.01844 -0.00049 -0.00156 Iteration 1 RMS(Cart)= 0.00118283 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32944 0.00009 -0.00011 0.00037 0.00026 3.32971 R2 3.25311 -0.00002 -0.00002 0.00006 0.00004 3.25315 R3 2.57862 0.00004 -0.00005 0.00013 0.00008 2.57870 R4 2.56524 -0.00014 0.00011 -0.00039 -0.00028 2.56496 R5 2.68245 -0.00007 0.00011 -0.00026 -0.00014 2.68230 R6 1.84180 -0.00003 0.00002 -0.00005 -0.00003 1.84177 R7 2.57262 -0.00006 0.00009 -0.00017 -0.00009 2.57253 R8 2.75899 -0.00001 0.00004 -0.00011 -0.00007 2.75892 R9 2.54170 0.00008 -0.00009 0.00026 0.00016 2.54186 R10 2.45239 -0.00003 0.00006 -0.00014 -0.00008 2.45231 R11 2.61373 0.00003 0.00004 -0.00002 0.00002 2.61376 R12 2.50168 0.00001 -0.00003 0.00005 0.00003 2.50171 R13 2.50677 -0.00003 0.00010 -0.00020 -0.00011 2.50666 R14 2.56639 0.00002 0.00003 -0.00003 -0.00000 2.56639 R15 2.18650 0.00007 0.00001 0.00001 0.00002 2.18652 R16 2.97136 0.00000 0.00012 0.00003 0.00014 2.97150 R17 2.93635 -0.00001 0.00005 -0.00003 0.00002 2.93637 R18 2.91761 -0.00005 0.00010 -0.00011 -0.00001 2.91760 R19 2.90859 -0.00002 0.00004 -0.00005 -0.00001 2.90858 R20 2.85821 -0.00001 0.00005 -0.00006 -0.00001 2.85820 R21 2.06202 -0.00001 -0.00004 0.00001 -0.00003 2.06198 R22 2.06019 -0.00001 -0.00001 0.00000 -0.00001 2.06019 R23 2.05520 0.00001 -0.00003 0.00003 -0.00000 2.05520 R24 2.63781 -0.00007 0.00008 -0.00016 -0.00008 2.63772 R25 2.64383 0.00004 -0.00000 0.00007 0.00007 2.64389 R26 2.05827 0.00001 -0.00001 0.00002 0.00001 2.05827 R27 2.06241 -0.00001 -0.00000 -0.00002 -0.00003 2.06238 R28 2.06342 -0.00000 -0.00001 -0.00000 -0.00001 2.06341 R29 2.61750 -0.00002 -0.00001 -0.00005 -0.00006 2.61744 R30 2.63270 -0.00005 0.00002 -0.00009 -0.00008 2.63263 R31 2.04320 -0.00000 -0.00001 0.00001 -0.00000 2.04319 R32 2.59431 -0.00001 -0.00001 -0.00002 -0.00003 2.59428 R33 2.78538 0.00000 0.00002 0.00002 0.00004 2.78543 R34 2.61648 0.00004 -0.00001 0.00010 0.00009 2.61657 R35 2.04418 0.00000 0.00001 0.00001 0.00001 2.04419 R36 2.61459 0.00005 -0.00003 0.00011 0.00008 2.61467 R37 2.04511 0.00001 0.00000 0.00002 0.00003 2.04514 R38 2.03886 -0.00001 0.00001 -0.00003 -0.00002 2.03884 R39 2.03747 -0.00001 0.00001 -0.00002 -0.00001 2.03747 R40 2.65630 0.00002 0.00002 -0.00000 0.00002 2.65632 R41 2.65453 0.00002 0.00006 0.00000 0.00007 2.65459 R42 2.03961 -0.00001 0.00002 -0.00003 -0.00002 2.03959 R43 2.61827 0.00002 -0.00003 0.00004 0.00001 2.61827 R44 2.04577 -0.00002 0.00001 -0.00003 -0.00003 2.04574 R45 2.62142 -0.00001 -0.00002 -0.00002 -0.00004 2.62137 R46 2.04362 0.00000 -0.00003 0.00001 -0.00002 2.04360 R47 2.65421 0.00001 0.00004 -0.00002 0.00003 2.65423 R48 2.04607 -0.00001 0.00001 -0.00001 -0.00000 2.04607 R49 2.65098 0.00001 0.00001 0.00000 0.00002 2.65100 R50 2.04634 -0.00001 0.00001 -0.00001 0.00000 2.04635 R51 2.69838 -0.00003 -0.00004 0.00000 -0.00003 2.69835 A1 1.55943 -0.00002 0.00007 -0.00015 -0.00008 1.55935 A2 1.88843 -0.00000 0.00001 0.00001 0.00002 1.88845 A3 2.10560 0.00003 0.00005 -0.00001 0.00004 2.10564 A4 1.90591 -0.00003 0.00003 -0.00010 -0.00006 1.90585 A5 2.27167 0.00000 -0.00008 0.00010 0.00002 2.27169 A6 1.96508 -0.00001 0.00000 0.00002 0.00003 1.96511 A7 1.79808 0.00001 0.00013 -0.00013 -0.00001 1.79807 A8 1.79892 -0.00005 0.00022 -0.00029 -0.00007 1.79885 A9 1.87107 -0.00001 0.00001 0.00004 0.00004 1.87112 A10 1.90165 0.00004 -0.00012 0.00030 0.00019 1.90184 A11 1.92510 -0.00000 -0.00006 0.00014 0.00008 1.92518 A12 1.92229 -0.00002 0.00007 -0.00018 -0.00011 1.92218 A13 1.90870 0.00001 0.00008 -0.00021 -0.00013 1.90857 A14 1.93401 -0.00002 0.00002 -0.00009 -0.00007 1.93395 A15 1.95000 0.00001 0.00008 -0.00009 -0.00001 1.94999 A16 1.98270 0.00002 0.00009 -0.00007 0.00002 1.98272 A17 1.85345 -0.00002 0.00001 -0.00015 -0.00015 1.85330 A18 1.92290 -0.00002 0.00006 -0.00017 -0.00011 1.92279 A19 1.88705 0.00001 -0.00013 0.00026 0.00012 1.88717 A20 1.86184 0.00001 -0.00013 0.00026 0.00014 1.86198 A21 1.96114 -0.00002 0.00003 -0.00007 -0.00004 1.96110 A22 1.88605 0.00002 -0.00003 0.00015 0.00012 1.88617 A23 1.87168 -0.00000 -0.00005 0.00002 -0.00003 1.87164 A24 1.89739 -0.00001 0.00009 -0.00020 -0.00011 1.89728 A25 1.94515 0.00001 -0.00001 0.00003 0.00002 1.94517 A26 1.90078 -0.00000 -0.00003 0.00008 0.00005 1.90083 A27 2.15094 0.00001 0.00002 0.00005 0.00007 2.15101 A28 2.10945 -0.00001 -0.00000 -0.00004 -0.00004 2.10941 A29 2.02275 0.00000 -0.00001 -0.00001 -0.00003 2.02273 A30 1.93462 0.00001 0.00007 -0.00009 -0.00001 1.93460 A31 1.93254 0.00000 -0.00000 0.00002 0.00002 1.93256 A32 1.91369 -0.00002 -0.00001 -0.00007 -0.00008 1.91360 A33 1.89914 -0.00000 -0.00002 0.00007 0.00005 1.89919 A34 1.89502 0.00000 -0.00001 0.00004 0.00003 1.89506 A35 1.88781 0.00000 -0.00003 0.00003 -0.00000 1.88780 A36 1.97712 0.00000 -0.00004 0.00003 -0.00001 1.97711 A37 2.10086 -0.00001 0.00001 0.00006 0.00006 2.10093 A38 2.20451 0.00000 0.00003 -0.00009 -0.00007 2.20445 A39 2.08517 -0.00002 0.00006 -0.00009 -0.00003 2.08514 A40 2.03274 0.00001 -0.00005 0.00005 0.00000 2.03274 A41 2.16528 0.00001 -0.00001 0.00004 0.00003 2.16531 A42 2.13608 0.00000 0.00002 -0.00001 0.00001 2.13609 A43 2.06497 0.00001 0.00004 -0.00008 -0.00004 2.06492 A44 2.08210 -0.00001 -0.00006 0.00010 0.00004 2.08214 A45 1.99656 0.00000 0.00000 -0.00001 -0.00001 1.99655 A46 2.08322 -0.00001 0.00012 -0.00013 -0.00001 2.08321 A47 2.20341 0.00001 -0.00013 0.00014 0.00002 2.20342 A48 2.04265 0.00002 -0.00002 0.00009 0.00006 2.04271 A49 2.11289 -0.00000 0.00000 0.00001 0.00002 2.11290 A50 2.12765 -0.00001 0.00002 -0.00010 -0.00008 2.12757 A51 2.06353 0.00001 -0.00004 0.00010 0.00006 2.06360 A52 2.11854 0.00000 -0.00001 0.00005 0.00004 2.11858 A53 2.10110 -0.00001 0.00005 -0.00015 -0.00011 2.10100 A54 1.92567 0.00004 -0.00015 0.00022 0.00007 1.92574 A55 2.14726 -0.00003 0.00005 -0.00012 -0.00006 2.14719 A56 2.21025 -0.00001 0.00010 -0.00011 -0.00001 2.21024 A57 1.92655 0.00002 -0.00004 0.00010 0.00006 1.92662 A58 2.10230 -0.00003 0.00004 -0.00009 -0.00006 2.10224 A59 2.25433 0.00000 0.00000 -0.00001 -0.00001 2.25432 A60 2.06525 0.00003 -0.00003 0.00012 0.00008 2.06534 A61 2.08186 0.00001 -0.00003 0.00009 0.00005 2.08191 A62 2.13607 -0.00004 0.00006 -0.00020 -0.00014 2.13594 A63 2.12083 0.00002 -0.00013 0.00014 0.00001 2.12084 A64 2.09466 -0.00002 0.00011 -0.00016 -0.00004 2.09461 A65 2.06770 -0.00000 0.00002 0.00001 0.00003 2.06773 A66 1.99617 0.00003 -0.00023 0.00030 0.00007 1.99624 A67 2.12712 -0.00002 0.00009 -0.00016 -0.00006 2.12705 A68 2.15989 -0.00001 0.00013 -0.00014 -0.00001 2.15988 A69 2.11244 -0.00000 -0.00001 -0.00000 -0.00002 2.11242 A70 2.10109 0.00001 0.00001 0.00003 0.00004 2.10113 A71 2.06964 -0.00001 0.00000 -0.00003 -0.00003 2.06961 A72 2.11205 0.00001 0.00001 -0.00002 -0.00001 2.11204 A73 2.07935 -0.00001 0.00006 -0.00012 -0.00005 2.07929 A74 2.09179 -0.00000 -0.00008 0.00014 0.00006 2.09185 A75 2.09261 -0.00001 -0.00002 -0.00002 -0.00004 2.09257 A76 2.09678 0.00000 -0.00004 0.00007 0.00002 2.09680 A77 2.09380 0.00001 0.00006 -0.00005 0.00001 2.09381 A78 2.09272 -0.00001 -0.00005 0.00003 -0.00003 2.09269 A79 2.09725 0.00001 -0.00001 0.00003 0.00003 2.09727 A80 2.09322 0.00001 0.00006 -0.00006 0.00000 2.09323 A81 2.08885 0.00002 0.00006 0.00000 0.00006 2.08892 A82 2.09662 0.00001 -0.00001 -0.00002 -0.00003 2.09659 A83 2.09771 -0.00003 -0.00005 0.00002 -0.00003 2.09768 A84 3.14282 -0.00013 -0.00069 -0.00099 -0.00168 3.14114 A85 3.14146 -0.00002 -0.00034 0.00053 0.00019 3.14165 D1 0.00890 0.00000 -0.00003 0.00035 0.00032 0.00922 D2 3.11291 0.00000 -0.00019 0.00025 0.00006 3.11296 D3 -0.00574 -0.00000 0.00006 -0.00034 -0.00028 -0.00602 D4 3.13232 -0.00000 0.00009 -0.00013 -0.00004 3.13228 D5 -2.77885 0.00001 -0.00068 0.00066 -0.00002 -2.77887 D6 -0.69888 0.00001 -0.00065 0.00063 -0.00002 -0.69890 D7 1.42768 0.00001 -0.00074 0.00081 0.00007 1.42774 D8 -3.14143 0.00001 0.00028 0.00012 0.00040 -3.14103 D9 -0.00359 0.00001 0.00018 -0.00004 0.00014 -0.00345 D10 -1.00578 0.00000 0.00021 -0.00018 0.00004 -1.00574 D11 1.08757 -0.00000 0.00032 -0.00037 -0.00005 1.08752 D12 3.13417 0.00000 0.00024 -0.00018 0.00006 3.13422 D13 2.14045 0.00000 0.00034 0.00003 0.00036 2.14082 D14 -2.04939 -0.00000 0.00044 -0.00016 0.00028 -2.04911 D15 -0.00278 0.00001 0.00036 0.00002 0.00038 -0.00240 D16 -0.00004 -0.00000 -0.00025 0.00026 0.00001 -0.00004 D17 -3.13679 -0.00000 -0.00003 0.00005 0.00002 -3.13677 D18 3.13732 -0.00001 -0.00037 0.00007 -0.00029 3.13703 D19 0.00057 -0.00000 -0.00014 -0.00013 -0.00028 0.00030 D20 -0.00944 -0.00000 -0.00001 -0.00026 -0.00027 -0.00971 D21 -3.11079 -0.00000 0.00017 -0.00016 0.00001 -3.11078 D22 0.00497 0.00000 0.00006 -0.00001 0.00005 0.00502 D23 -3.13424 0.00000 -0.00006 0.00016 0.00011 -3.13414 D24 0.00618 -0.00000 -0.00006 -0.00018 -0.00024 0.00594 D25 -3.13856 -0.00000 -0.00002 0.00005 0.00004 -3.13852 D26 0.00357 0.00000 0.00020 -0.00035 -0.00014 0.00342 D27 3.14010 -0.00000 -0.00003 -0.00013 -0.00016 3.13994 D28 -0.00625 0.00000 -0.00009 0.00034 0.00025 -0.00600 D29 3.13856 -0.00000 -0.00013 0.00009 -0.00004 3.13852 D30 -0.92291 0.00002 -0.00051 0.00016 -0.00035 -0.92326 D31 1.26567 0.00000 -0.00029 -0.00019 -0.00049 1.26519 D32 -2.97662 0.00001 -0.00039 -0.00001 -0.00041 -2.97702 D33 -2.98954 -0.00001 -0.00041 -0.00013 -0.00054 -2.99008 D34 -0.80096 -0.00003 -0.00020 -0.00048 -0.00068 -0.80163 D35 1.23994 -0.00002 -0.00030 -0.00030 -0.00059 1.23934 D36 1.16429 0.00002 -0.00053 0.00023 -0.00030 1.16399 D37 -2.93031 -0.00000 -0.00032 -0.00012 -0.00044 -2.93075 D38 -0.88941 0.00001 -0.00042 0.00007 -0.00036 -0.88977 D39 1.14089 0.00001 0.00024 0.00004 0.00028 1.14117 D40 -0.94585 0.00000 0.00020 0.00003 0.00023 -0.94562 D41 -3.04099 0.00000 0.00019 0.00004 0.00023 -3.04077 D42 -3.09454 0.00001 0.00022 0.00016 0.00038 -3.09416 D43 1.10190 0.00001 0.00018 0.00015 0.00033 1.10223 D44 -0.99324 0.00001 0.00017 0.00016 0.00033 -0.99292 D45 -0.98025 0.00000 0.00038 -0.00028 0.00010 -0.98015 D46 -3.06700 -0.00000 0.00034 -0.00029 0.00005 -3.06695 D47 1.12105 -0.00000 0.00033 -0.00028 0.00005 1.12109 D48 -3.10444 -0.00001 0.00041 -0.00030 0.00012 -3.10433 D49 0.04696 -0.00001 0.00017 0.00003 0.00020 0.04716 D50 1.12515 -0.00001 0.00039 -0.00030 0.00009 1.12524 D51 -2.00663 -0.00001 0.00015 0.00003 0.00018 -2.00645 D52 -0.99714 0.00002 0.00024 0.00012 0.00036 -0.99678 D53 2.15426 0.00002 -0.00001 0.00045 0.00045 2.15471 D54 1.12950 0.00001 0.00033 -0.00034 -0.00001 1.12949 D55 -0.97999 0.00000 0.00031 -0.00038 -0.00008 -0.98007 D56 -3.06172 0.00001 0.00035 -0.00039 -0.00003 -3.06175 D57 -1.09176 0.00000 0.00011 -0.00005 0.00006 -1.09170 D58 3.08193 -0.00000 0.00009 -0.00010 -0.00001 3.08192 D59 1.00021 0.00000 0.00013 -0.00010 0.00004 1.00025 D60 -3.12026 -0.00001 0.00030 -0.00042 -0.00012 -3.12038 D61 1.05343 -0.00001 0.00028 -0.00046 -0.00018 1.05324 D62 -1.02830 -0.00001 0.00033 -0.00047 -0.00014 -1.02843 D63 1.92026 -0.00000 -0.00009 0.00021 0.00012 1.92038 D64 -1.26418 -0.00000 -0.00028 0.00010 -0.00019 -1.26436 D65 -2.15995 -0.00000 0.00013 -0.00010 0.00003 -2.15992 D66 0.93879 -0.00000 -0.00006 -0.00021 -0.00027 0.93852 D67 -0.11573 0.00001 -0.00007 0.00027 0.00020 -0.11553 D68 2.98302 0.00000 -0.00026 0.00016 -0.00010 2.98291 D69 0.00675 0.00000 -0.00005 0.00009 0.00003 0.00679 D70 -3.13538 0.00000 -0.00013 0.00023 0.00010 -3.13528 D71 3.13898 -0.00000 0.00018 -0.00023 -0.00005 3.13893 D72 -0.00315 0.00000 0.00010 -0.00009 0.00002 -0.00313 D73 3.13532 0.00000 0.00008 -0.00013 -0.00005 3.13528 D74 0.00287 0.00000 0.00008 -0.00015 -0.00007 0.00280 D75 0.00285 0.00000 -0.00014 0.00018 0.00003 0.00289 D76 -3.12960 0.00000 -0.00014 0.00016 0.00001 -3.12959 D77 -3.14058 -0.00000 -0.00008 0.00009 0.00001 -3.14057 D78 0.00146 0.00000 -0.00006 0.00010 0.00004 0.00150 D79 0.00154 -0.00000 -0.00001 -0.00005 -0.00005 0.00148 D80 -3.13960 -0.00000 0.00001 -0.00004 -0.00003 -3.13963 D81 -0.00103 -0.00000 0.00009 -0.00013 -0.00005 -0.00108 D82 -3.14022 0.00000 0.00004 -0.00002 0.00001 -3.14021 D83 3.13134 -0.00000 0.00009 -0.00012 -0.00003 3.13131 D84 -0.00785 0.00000 0.00004 -0.00000 0.00003 -0.00782 D85 0.00189 -0.00000 -0.00008 0.00027 0.00019 0.00208 D86 -3.13578 -0.00000 -0.00012 0.00004 -0.00007 -3.13586 D87 3.14090 -0.00000 0.00005 0.00009 0.00014 3.14104 D88 0.00323 -0.00000 0.00001 -0.00014 -0.00013 0.00310 D89 -3.03629 -0.00001 -0.00023 -0.00092 -0.00115 -3.03744 D90 0.10656 -0.00002 -0.00017 -0.00107 -0.00124 0.10532 D91 0.10799 -0.00001 -0.00036 -0.00073 -0.00109 0.10690 D92 -3.03234 -0.00002 -0.00030 -0.00088 -0.00118 -3.03352 D93 -3.14134 -0.00000 0.00006 -0.00013 -0.00007 -3.14141 D94 0.00053 0.00000 -0.00006 0.00010 0.00004 0.00056 D95 -0.00020 -0.00000 0.00004 -0.00014 -0.00010 -0.00030 D96 -3.14152 0.00000 -0.00007 0.00009 0.00001 -3.14151 D97 3.14111 0.00001 -0.00010 0.00022 0.00012 3.14123 D98 -0.00076 0.00000 0.00002 -0.00001 0.00001 -0.00075 D99 -0.00286 0.00000 -0.00005 0.00011 0.00006 -0.00280 D100 3.13846 -0.00000 0.00007 -0.00012 -0.00005 3.13841 D101 -3.13612 -0.00000 0.00002 -0.00013 -0.00011 -3.13622 D102 0.01218 -0.00000 -0.00002 -0.00015 -0.00016 0.01201 D103 0.00423 0.00000 -0.00004 0.00002 -0.00002 0.00422 D104 -3.13066 -0.00000 -0.00008 0.00000 -0.00007 -3.13073 D105 3.13713 0.00000 -0.00001 0.00010 0.00008 3.13722 D106 -0.00307 0.00000 -0.00002 0.00008 0.00007 -0.00300 D107 -0.00324 -0.00000 0.00005 -0.00005 -0.00000 -0.00324 D108 3.13975 -0.00000 0.00004 -0.00006 -0.00002 3.13973 D109 -0.00237 -0.00000 0.00001 0.00002 0.00003 -0.00235 D110 -3.14047 0.00000 -0.00001 0.00001 -0.00000 -3.14047 D111 3.13263 0.00000 0.00005 0.00004 0.00009 3.13272 D112 -0.00546 0.00000 0.00002 0.00003 0.00005 -0.00541 D113 0.00040 0.00000 -0.00002 0.00003 0.00001 0.00042 D114 -3.13995 -0.00000 -0.00000 0.00001 0.00000 -3.13994 D115 3.14059 0.00000 -0.00002 0.00005 0.00003 3.14062 D116 0.00024 -0.00000 0.00000 0.00002 0.00002 0.00026 D117 -0.00055 0.00000 0.00002 -0.00004 -0.00002 -0.00057 D118 3.14146 0.00000 -0.00001 -0.00001 -0.00002 3.14144 D119 3.13755 0.00000 0.00004 -0.00003 0.00001 3.13756 D120 -0.00362 0.00000 0.00001 0.00000 0.00001 -0.00361 D121 0.00153 -0.00000 -0.00001 0.00001 -0.00000 0.00153 D122 -3.14049 -0.00000 0.00002 -0.00002 -0.00000 -3.14049 D123 -3.14131 0.00000 -0.00003 0.00004 0.00001 -3.14130 D124 -0.00013 -0.00000 0.00000 0.00001 0.00001 -0.00013 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.006365 0.001800 NO RMS Displacement 0.001183 0.001200 YES Predicted change in Energy=-3.239576D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751525 -1.695845 2.557267 2 9 0 -3.579890 -1.145109 1.751692 3 9 0 -7.060349 -1.209289 -1.394457 4 8 0 -0.920660 0.298045 -1.306105 5 7 0 -2.143603 2.083326 0.704021 6 7 0 1.562348 -1.011228 0.218469 7 7 0 -1.830250 2.806590 -0.405892 8 7 0 -3.454922 3.839899 0.766168 9 7 0 8.717144 0.913477 -1.614436 10 6 0 -1.589505 -0.201772 -0.158253 11 6 0 -0.887774 -1.552042 0.237908 12 6 0 -1.453074 0.830392 0.995221 13 6 0 -3.075268 -0.472273 -0.479270 14 6 0 -0.811945 -2.525277 -0.952076 15 6 0 0.483909 -1.365594 0.847304 16 6 0 -3.992351 -0.928085 0.469160 17 6 0 -3.577322 -0.278247 -1.770680 18 6 0 2.669290 -0.964763 1.046478 19 6 0 -5.326555 -1.183035 0.198279 20 6 0 -4.909984 -0.519382 -2.097282 21 6 0 -3.113464 2.718179 1.386381 22 6 0 2.415257 -1.304046 2.352244 23 6 0 -5.757544 -0.967961 -1.099871 24 6 0 3.974298 -0.569303 0.486840 25 6 0 -2.646048 3.846041 -0.324726 26 6 0 5.150433 -0.625299 1.254601 27 6 0 4.062653 -0.122504 -0.842027 28 6 0 6.370974 -0.245135 0.720328 29 6 0 5.279195 0.259630 -1.388144 30 6 0 6.444461 0.201888 -0.609167 31 6 0 7.699731 0.595051 -1.164711 32 1 0 -1.513692 -2.005595 1.008061 33 1 0 -0.395986 1.053068 1.141947 34 1 0 -1.864312 0.444332 1.925080 35 1 0 -0.177569 -2.123871 -1.741240 36 1 0 -1.806099 -2.713442 -1.361133 37 1 0 -0.394222 -3.478195 -0.620831 38 1 0 -1.099626 1.253921 -1.370591 39 1 0 -2.897750 0.063497 -2.539063 40 1 0 -5.996001 -1.533998 0.972115 41 1 0 -5.280845 -0.364982 -3.102203 42 1 0 -3.527803 2.340334 2.308119 43 1 0 3.093066 -1.343208 3.189809 44 1 0 -2.651997 4.625478 -1.071281 45 1 0 5.119628 -0.974341 2.278886 46 1 0 3.164715 -0.076828 -1.442948 47 1 0 7.268090 -0.295065 1.324480 48 1 0 5.331293 0.603385 -2.413692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439979 0.000000 3 F 8.768023 4.692118 0.000000 4 O 4.658052 4.301664 6.322629 0.000000 5 N 5.108661 3.685557 6.278480 2.953544 0.000000 6 N 2.568290 5.367617 8.774489 3.194347 4.852432 7 N 5.976437 4.830356 6.667720 2.816121 1.361326 8 N 7.179603 5.083028 6.569756 4.823021 2.192936 9 N 9.362839 12.914551 15.921175 9.662355 11.166898 10 C 3.884164 2.915374 5.698545 1.419414 2.504438 11 C 2.843837 3.115225 6.393964 2.409954 3.874308 12 C 3.698934 2.999700 6.427472 2.421355 1.459956 13 C 5.036073 2.384227 4.154711 2.432978 2.966355 14 C 3.930380 4.108132 6.400787 2.847508 5.074958 15 C 1.762005 4.169051 7.871832 3.062299 4.338133 16 C 5.239657 1.364592 3.600660 3.753697 3.541416 17 C 6.283282 3.627473 3.624894 2.757860 3.709005 18 C 2.548487 6.291430 10.034133 4.474044 5.707193 19 C 6.539943 2.337813 2.354472 4.885558 4.588690 20 C 7.423044 4.120107 2.365164 4.148355 4.719560 21 C 5.982702 3.908452 6.223822 4.232602 1.345097 22 C 1.721494 6.027247 10.189889 5.203706 5.913893 23 C 7.501497 3.592349 1.357321 5.004073 5.062109 24 C 3.992747 7.680960 11.212149 5.284653 6.671755 25 C 7.110688 5.485905 6.796083 4.065507 2.101888 26 C 4.710987 8.759900 12.508467 6.653417 7.800176 27 C 4.999417 8.135205 11.189613 5.022513 6.765616 28 C 6.087455 10.044568 13.630933 7.587451 8.827231 29 C 6.315849 9.503433 12.426669 6.200517 7.924705 30 C 6.785073 10.386321 13.601028 7.398647 8.889269 31 C 8.208464 11.779788 14.871731 8.626665 10.129084 32 H 2.761738 2.358516 6.096851 3.318706 4.148314 33 H 3.297944 3.916760 7.480998 2.615015 2.075422 34 H 3.438404 2.345121 6.383775 3.369337 2.062835 35 H 4.418550 4.973362 6.951933 2.570448 5.248342 36 H 4.788613 3.910970 5.465412 3.139440 5.233331 37 H 3.819662 4.606586 7.084044 3.873852 5.978803 38 H 5.249376 4.653568 6.449665 0.974621 2.466133 39 H 6.510383 4.509615 4.500815 2.341812 3.894360 40 H 6.933110 2.568379 2.615135 5.857111 5.291302 41 H 8.377965 5.202129 2.606892 4.762014 5.506708 42 H 5.887738 3.529962 6.227983 4.902117 2.134290 43 H 2.450974 6.829038 11.141151 6.246355 6.733719 44 H 8.044218 6.490750 7.320008 4.666834 3.142085 45 H 4.436032 8.717150 12.724012 7.138362 8.036420 46 H 4.944333 7.539008 10.287699 4.104820 6.119965 47 H 6.778463 10.889616 14.612754 8.621333 9.727367 48 H 7.139410 9.990838 12.564928 6.356643 8.233130 6 7 8 9 10 6 N 0.000000 7 N 5.145414 0.000000 8 N 7.000458 2.254110 0.000000 9 N 7.632504 10.783875 12.743250 0.000000 10 C 3.275870 3.028122 4.546365 10.468585 0.000000 11 C 2.509174 4.505598 5.995192 10.087834 1.572450 12 C 3.617690 2.451681 3.621739 10.500026 1.553859 13 C 4.720678 3.508048 4.504450 11.927694 1.543928 14 C 3.049555 5.455646 7.103039 10.152206 2.575545 15 C 1.297706 4.932844 6.528256 8.890472 2.581603 16 C 5.560975 4.403203 4.807360 13.010149 2.587440 17 C 5.559693 3.798832 4.838357 12.353077 2.560700 18 C 1.383140 6.048003 7.789051 6.869118 4.491199 19 C 6.891075 5.339128 5.390303 14.314565 3.880146 20 C 6.891713 4.838146 5.414783 13.710757 3.858275 21 C 6.093908 2.206060 1.326467 12.337955 3.637919 22 C 2.316504 6.521424 7.964597 7.769539 4.853424 23 C 7.437790 5.491128 5.647980 14.605519 4.341225 24 C 2.466743 6.773950 8.643633 5.395237 5.613121 25 C 6.449707 1.323848 1.358074 11.806160 4.186739 26 C 3.754579 7.953932 9.707147 4.829144 6.899443 27 C 2.857622 6.595158 8.648749 4.830544 5.693920 28 C 4.895063 8.822781 10.641327 3.506852 8.008934 29 C 4.243964 7.615512 9.682159 3.506881 6.993180 30 C 5.098201 8.677363 10.635998 2.584959 8.056729 31 C 6.493133 9.812606 11.776401 1.157055 9.377515 32 H 3.327799 5.025595 6.164145 10.957576 2.149376 33 H 2.991522 2.743677 4.155085 9.521884 2.165556 34 H 4.095507 3.318864 3.924665 11.167608 2.198464 35 H 2.847059 5.368794 7.252219 9.399866 2.862495 36 H 4.091346 5.602127 7.084511 11.133613 2.793264 37 H 3.258607 6.450341 8.052710 10.163219 3.518186 38 H 3.839547 1.968562 4.098834 9.825698 1.956728 39 H 5.352709 3.635180 5.049376 11.682601 2.729492 40 H 7.613798 6.171960 5.947962 15.137933 4.740228 41 H 7.633727 5.406992 5.998275 14.134765 4.724348 42 H 6.442766 3.234956 2.152120 12.936811 4.037609 43 H 3.358895 7.374885 8.695676 7.733282 5.868464 44 H 7.155180 2.103892 2.153612 11.972106 5.026415 45 H 4.111073 8.354895 9.949278 5.627072 7.179762 46 H 2.490178 5.859970 8.002533 5.642657 4.926324 47 H 5.855906 9.766997 11.506199 3.492500 8.981325 48 H 4.872390 7.757130 9.888585 3.492700 7.323437 11 12 13 14 15 11 C 0.000000 12 C 2.563021 0.000000 13 C 2.542711 2.550015 0.000000 14 C 1.539156 3.932370 3.092088 0.000000 15 C 1.512494 2.931917 3.901994 2.502373 0.000000 16 C 3.175090 3.133195 1.395824 3.832221 4.513458 17 C 3.590356 3.659470 1.399088 3.656033 4.952753 18 C 3.694778 4.496564 5.964092 4.306787 2.230746 19 C 4.454269 4.437664 2.456124 4.848364 5.849448 20 C 4.764208 4.830703 2.446705 4.704152 6.203284 21 C 4.950502 2.544335 3.696092 6.185403 5.468903 22 C 3.929622 4.621830 6.233392 4.777527 2.449232 23 C 5.083844 5.113898 2.797402 5.187102 6.550216 24 C 4.966637 5.627962 7.116120 5.366976 3.598170 25 C 5.705031 3.501369 4.342344 6.659670 6.191237 26 C 6.192936 6.767024 8.407847 6.635457 4.742402 27 C 5.264652 5.891242 7.155687 5.435727 4.148074 28 C 7.391221 7.902408 9.524816 7.719476 5.994088 29 C 6.630061 7.164471 8.435567 6.711769 5.534741 30 C 7.586532 8.083324 9.544454 7.759538 6.332968 31 C 8.962286 9.407153 10.849406 9.068091 7.743411 32 H 1.091155 2.836664 2.646082 2.145846 2.103771 33 H 2.801024 1.090205 3.483326 4.166834 2.590551 34 H 2.790283 1.087564 2.843849 4.266624 3.154611 35 H 2.179084 4.224074 3.566091 1.089192 2.777246 36 H 2.179244 4.270339 2.722373 1.091365 3.455145 37 H 2.165893 4.721940 4.030337 1.091910 2.718384 38 H 3.241230 2.429273 2.770805 3.813168 3.780013 39 H 3.789662 3.894404 2.135723 3.683866 4.994537 40 H 5.160754 5.121432 3.429936 5.617793 6.483300 41 H 5.644867 5.733205 3.428682 5.409343 7.059193 42 H 5.138688 2.882381 3.985608 6.455922 5.653469 43 H 4.960284 5.496193 7.229731 5.813915 3.506499 44 H 6.556539 4.484476 5.149437 7.384667 7.029069 45 H 6.370887 6.935796 8.661167 6.930229 4.867484 46 H 4.628628 5.300159 6.326329 4.695709 3.754050 47 H 8.323385 8.799645 10.500951 8.685822 6.884682 48 H 7.096030 7.596042 8.693061 7.047284 6.165072 16 17 18 19 20 16 C 0.000000 17 C 2.368844 0.000000 18 C 6.686710 6.886788 0.000000 19 C 1.385091 2.784826 8.043669 0.000000 20 C 2.756032 1.393127 8.217480 2.425606 0.000000 21 C 3.861214 4.377301 6.864389 4.639917 5.083817 22 C 6.689154 7.345868 1.372833 8.036782 8.606575 23 C 2.362066 2.383077 8.695881 1.384631 1.383622 24 C 7.974743 7.887210 1.473984 9.325545 9.252602 25 C 5.023452 4.468535 7.299099 5.722784 5.227263 26 C 9.181454 9.243727 2.512892 10.544865 10.604638 27 C 8.200686 7.697784 2.493454 9.506008 9.068704 28 C 10.388840 10.255477 3.785063 11.746675 11.630742 29 C 9.530048 8.881078 3.773344 10.820349 10.243491 30 C 10.553040 10.100286 4.284174 11.879680 11.474238 31 C 11.903539 11.327037 5.712067 13.217543 12.693170 32 H 2.755938 3.868295 4.310701 3.983752 4.835988 33 H 4.160703 4.514055 3.671058 5.495560 5.774200 34 H 2.920921 4.137048 4.828150 4.197296 5.136561 35 H 4.568187 3.868529 4.149640 5.582021 5.009681 36 H 3.364100 3.038937 5.374344 4.143371 3.871682 37 H 4.542870 4.657677 4.299112 5.501510 5.597016 38 H 4.063704 2.940508 4.996950 5.125137 4.265150 39 H 3.351238 1.081212 6.701146 3.866003 2.141029 40 H 2.152838 3.866503 8.684286 1.081737 3.410289 41 H 3.838221 2.163900 8.987543 3.400659 1.082240 42 H 3.778906 4.847269 7.135780 4.483421 5.431017 43 H 7.601144 8.380613 2.217358 8.936718 9.627088 44 H 5.917058 5.039038 8.003236 6.519499 5.711459 45 H 9.290070 9.618757 2.742823 10.653413 10.952212 46 H 7.456835 6.753003 2.689074 8.718887 8.113247 47 H 11.310606 11.278442 4.655614 12.676036 12.651650 48 H 9.878592 8.975197 4.638763 11.117707 10.307496 21 22 23 24 25 21 C 0.000000 22 C 6.904921 0.000000 23 C 5.173030 8.878329 0.000000 24 C 7.864673 2.539722 9.868400 0.000000 25 C 2.102008 7.701063 5.784192 7.998930 0.000000 26 C 8.915616 3.024352 11.164449 1.405663 9.125364 27 C 8.033177 3.783295 9.859896 1.404751 7.811761 28 C 9.958887 4.408190 12.285624 2.429744 9.956734 29 C 9.174921 4.963641 11.108541 2.430114 8.763714 30 C 10.083048 5.222286 12.267773 2.810280 9.797862 31 C 11.311097 6.625798 13.547895 4.238183 10.877024 32 H 5.001644 4.211370 4.850808 5.696722 6.107389 33 H 3.196409 3.863145 6.152773 4.707508 3.874869 34 H 2.649709 4.642629 5.128563 6.097979 4.152633 35 H 6.468921 4.914415 5.734422 4.961756 6.613603 36 H 6.225797 5.796155 4.327688 6.436251 6.693764 37 H 7.058203 4.632415 5.941042 5.364005 7.668300 38 H 3.714901 5.723382 5.167808 5.702535 3.194423 39 H 4.743731 7.350041 3.363570 7.535355 4.390248 40 H 5.153799 8.526834 2.161107 10.028609 6.469065 41 H 5.860956 9.479600 2.144799 9.928779 5.691155 42 H 1.078908 6.971614 5.246995 8.250124 3.158563 43 H 7.633363 1.078181 9.842533 2.946446 8.498099 44 H 3.144971 8.518030 6.397797 8.562784 1.079306 45 H 9.067253 2.725382 11.389860 2.165010 9.503715 46 H 7.431870 4.058477 8.973212 2.149893 7.099597 47 H 10.810186 5.062048 13.266401 3.409679 10.870086 48 H 9.498781 5.903872 11.276416 3.410238 8.860958 26 27 28 29 30 26 C 0.000000 27 C 2.414937 0.000000 28 C 1.385530 2.790042 0.000000 29 C 2.789943 1.387172 2.427431 0.000000 30 C 2.415032 2.415049 1.404559 1.402848 0.000000 31 C 3.720382 3.721202 2.454562 2.453859 1.427904 32 H 6.810034 6.169642 8.083933 7.550918 8.415498 33 H 5.795893 5.019719 6.903249 6.264071 7.112146 34 H 7.127433 6.565599 8.351450 7.876627 8.690045 35 H 6.293520 4.774258 7.243783 5.965068 7.109292 36 H 7.719829 6.436201 8.791447 7.683832 8.782730 37 H 6.511487 5.583308 7.617037 6.837234 7.765998 38 H 7.034653 5.368711 7.901201 6.455872 7.655050 39 H 8.924102 7.166711 9.829961 8.259874 9.540469 40 H 11.186981 10.317943 12.436505 11.658387 12.660128 41 H 11.307567 9.616036 12.263400 10.716463 12.000806 42 H 9.231287 8.579278 10.353333 9.775219 10.607994 43 H 2.914307 4.322722 4.248387 5.320330 5.296357 44 H 9.688049 8.226932 10.408973 9.058964 10.125573 45 H 1.082561 3.403369 2.127608 3.872371 3.388148 46 H 3.394212 1.081427 3.871458 2.141783 3.395527 47 H 2.144389 3.872771 1.082733 3.409064 2.159704 48 H 3.872822 2.146274 3.409252 1.082881 2.157928 31 32 33 34 35 31 C 0.000000 32 H 9.816896 0.000000 33 H 8.430367 3.259235 0.000000 34 H 10.051887 2.639318 1.771958 0.000000 35 H 8.353250 3.059063 4.295744 4.783583 0.000000 36 H 10.067051 2.489906 4.737133 4.557864 1.773185 37 H 9.077401 2.464762 4.862070 4.901942 1.771002 38 H 8.826391 4.056338 2.616925 3.478738 3.520944 39 H 10.699439 4.333457 4.559376 4.598000 3.580571 40 H 14.023978 4.507194 6.171055 4.678973 6.447046 41 H 13.159441 5.811826 6.624615 6.131987 5.566806 42 H 11.881248 4.963254 3.581241 2.551224 6.895686 43 H 6.628730 5.140136 4.702059 5.419449 5.968395 44 H 11.109065 7.042055 4.769704 5.203903 7.219788 45 H 4.580206 6.832233 5.985400 7.135350 6.748565 46 H 4.592952 5.622729 4.542790 6.075058 3.930678 47 H 2.678561 8.952414 7.783883 9.181949 8.257179 48 H 2.677596 8.085109 6.756220 8.403985 6.183663 36 37 38 39 40 36 H 0.000000 37 H 1.768132 0.000000 38 H 4.029784 4.842794 0.000000 39 H 3.207899 4.742452 2.452689 0.000000 40 H 4.938666 6.139814 6.102069 4.947679 0.000000 41 H 4.540974 6.303046 4.806445 2.485933 4.298618 42 H 6.478296 7.228648 4.539740 5.392228 4.784073 43 H 6.825719 5.589304 6.717216 8.407656 9.357655 44 H 7.393193 8.424367 3.723820 4.798588 7.300478 45 H 8.014980 6.714178 7.547381 9.411062 11.206163 46 H 5.627381 4.991113 4.467744 6.162357 9.585124 47 H 9.767393 8.522181 8.926446 10.881169 13.326486 48 H 7.940503 7.256388 6.547365 8.247688 12.014146 41 42 43 44 45 41 H 0.000000 42 H 6.297894 0.000000 43 H 10.519920 7.627697 0.000000 44 H 5.995012 4.172441 9.315999 0.000000 45 H 11.725923 9.260992 2.252287 10.147893 0.000000 46 H 8.611831 8.043815 4.803259 7.488921 4.298752 47 H 13.306997 11.156351 4.691362 11.329586 2.447079 48 H 10.678448 10.188036 6.340199 9.039481 4.955231 46 47 48 46 H 0.000000 47 H 4.954187 0.000000 48 H 2.469634 4.304919 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2702105 0.0615905 0.0586257 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 3072.8976175862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-24775.chk" B after Tr= 0.000024 -0.000029 -0.000041 Rot= 1.000000 -0.000022 0.000003 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42683952. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2795. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3157 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2795. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 3726 2032. Error on total polarization charges = 0.02259 SCF Done: E(RB3LYP) = -1795.82579813 A.U. after 10 cycles NFock= 10 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 0.000025360 0.000011976 0.000062227 2 9 0.000010672 -0.000006242 0.000020533 3 9 0.000050713 0.000009852 0.000008872 4 8 -0.000053995 -0.000010601 0.000016711 5 7 0.000029282 -0.000015817 -0.000034946 6 7 -0.000021432 0.000017341 -0.000010753 7 7 -0.000016350 0.000014678 0.000044513 8 7 -0.000006177 0.000023959 0.000038874 9 7 0.000039041 0.000037590 -0.000023318 10 6 0.000013593 0.000020640 -0.000057758 11 6 0.000001273 -0.000007164 0.000027456 12 6 -0.000011693 -0.000019126 0.000017841 13 6 0.000016065 -0.000004095 0.000084983 14 6 -0.000005293 0.000017768 0.000011006 15 6 0.000004268 -0.000006282 -0.000080149 16 6 0.000011647 0.000016674 -0.000060988 17 6 -0.000015311 0.000001470 -0.000016521 18 6 0.000030096 0.000014862 0.000019908 19 6 0.000015545 0.000004348 -0.000005731 20 6 0.000053333 0.000021409 -0.000006749 21 6 -0.000018285 0.000002000 0.000007011 22 6 -0.000014199 -0.000032185 -0.000032917 23 6 -0.000100393 -0.000026374 0.000011921 24 6 -0.000029658 -0.000000024 0.000000107 25 6 0.000007662 -0.000020959 -0.000049734 26 6 -0.000015361 -0.000004757 0.000013492 27 6 0.000007976 -0.000022087 0.000018662 28 6 0.000040707 0.000010241 -0.000006996 29 6 -0.000007491 0.000013060 -0.000027944 30 6 0.000002651 0.000017605 0.000005528 31 6 -0.000043317 -0.000059000 0.000026486 32 1 -0.000010822 0.000010027 -0.000011441 33 1 -0.000000214 0.000001564 0.000005251 34 1 0.000002555 -0.000009064 0.000003094 35 1 0.000003228 -0.000000293 -0.000012097 36 1 0.000002666 -0.000001388 -0.000000318 37 1 0.000005405 -0.000000050 -0.000001574 38 1 0.000011304 -0.000014696 0.000012603 39 1 -0.000008089 -0.000000646 -0.000009356 40 1 0.000000877 -0.000001215 0.000001915 41 1 -0.000000250 0.000002973 -0.000000946 42 1 0.000008058 -0.000010056 -0.000001915 43 1 -0.000012393 -0.000010455 0.000001912 44 1 0.000001148 0.000001261 0.000005956 45 1 0.000008217 0.000008867 -0.000013656 46 1 -0.000003920 0.000003706 -0.000004483 47 1 -0.000008299 -0.000000670 -0.000005585 48 1 -0.000000398 -0.000000627 0.000009011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100393 RMS 0.000023981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053044 RMS 0.000011936 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= -3.25D-07 DEPred=-3.24D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 3.69D-03 DXMaxT set to 3.76D-01 ITU= 0 0 1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00179 0.00253 0.00305 0.00625 0.00754 Eigenvalues --- 0.00873 0.00944 0.01210 0.01482 0.01541 Eigenvalues --- 0.01596 0.01650 0.01753 0.01898 0.02038 Eigenvalues --- 0.02045 0.02096 0.02116 0.02124 0.02142 Eigenvalues --- 0.02151 0.02156 0.02159 0.02163 0.02188 Eigenvalues --- 0.02194 0.02227 0.02239 0.02280 0.02284 Eigenvalues --- 0.02290 0.02362 0.02469 0.02479 0.02867 Eigenvalues --- 0.03059 0.03660 0.04653 0.04828 0.05140 Eigenvalues --- 0.05346 0.05467 0.05561 0.05640 0.05835 Eigenvalues --- 0.07071 0.07707 0.08536 0.09439 0.12991 Eigenvalues --- 0.14932 0.15843 0.15955 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16016 0.16026 0.16053 0.16132 0.16884 Eigenvalues --- 0.17628 0.18531 0.19309 0.21006 0.22035 Eigenvalues --- 0.22444 0.22846 0.23303 0.23630 0.23943 Eigenvalues --- 0.24080 0.24415 0.24724 0.24937 0.24977 Eigenvalues --- 0.24996 0.25012 0.25293 0.25674 0.25948 Eigenvalues --- 0.26414 0.26979 0.27294 0.28543 0.29773 Eigenvalues --- 0.30873 0.31312 0.32499 0.32752 0.34574 Eigenvalues --- 0.34683 0.34698 0.34849 0.35039 0.35221 Eigenvalues --- 0.35391 0.35617 0.35633 0.35682 0.35710 Eigenvalues --- 0.35790 0.35800 0.36001 0.36092 0.36283 Eigenvalues --- 0.36295 0.38149 0.40772 0.40959 0.41440 Eigenvalues --- 0.42207 0.42683 0.43771 0.45019 0.45487 Eigenvalues --- 0.45720 0.46458 0.46939 0.47230 0.47515 Eigenvalues --- 0.47562 0.48118 0.48547 0.49655 0.50023 Eigenvalues --- 0.51515 0.52245 0.53410 0.54107 0.59540 Eigenvalues --- 0.61600 0.65298 1.30380 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-5.04134833D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.61801 -0.17423 -0.05583 -0.50927 -0.01263 RFO-DIIS coefs: 0.09039 0.04753 -0.01740 -0.00042 0.01384 Iteration 1 RMS(Cart)= 0.00191374 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000248 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 3.32971 0.00005 0.00027 -0.00004 0.00023 3.32994 R2 3.25315 -0.00003 0.00015 -0.00014 0.00001 3.25316 R3 2.57870 0.00002 0.00008 -0.00002 0.00006 2.57876 R4 2.56496 -0.00005 -0.00040 0.00014 -0.00025 2.56471 R5 2.68230 -0.00005 -0.00013 -0.00000 -0.00013 2.68217 R6 1.84177 -0.00002 -0.00001 -0.00002 -0.00003 1.84174 R7 2.57253 -0.00002 -0.00014 0.00006 -0.00008 2.57246 R8 2.75892 -0.00000 -0.00012 0.00009 -0.00003 2.75889 R9 2.54186 0.00001 0.00028 -0.00015 0.00013 2.54199 R10 2.45231 -0.00000 -0.00013 0.00007 -0.00005 2.45225 R11 2.61376 0.00003 0.00001 0.00003 0.00004 2.61380 R12 2.50171 -0.00001 0.00005 -0.00004 0.00001 2.50172 R13 2.50666 0.00001 -0.00025 0.00018 -0.00006 2.50660 R14 2.56639 0.00003 -0.00004 0.00005 0.00002 2.56640 R15 2.18652 0.00005 -0.00001 0.00004 0.00003 2.18655 R16 2.97150 -0.00002 0.00033 -0.00021 0.00012 2.97162 R17 2.93637 -0.00001 0.00008 -0.00008 -0.00000 2.93637 R18 2.91760 -0.00004 0.00038 -0.00042 -0.00004 2.91756 R19 2.90858 -0.00001 0.00010 -0.00012 -0.00002 2.90857 R20 2.85820 -0.00001 -0.00002 0.00002 0.00000 2.85820 R21 2.06198 -0.00001 -0.00008 0.00004 -0.00004 2.06194 R22 2.06019 0.00000 0.00002 -0.00002 -0.00000 2.06019 R23 2.05520 0.00000 -0.00006 0.00006 -0.00000 2.05519 R24 2.63772 -0.00005 0.00006 -0.00013 -0.00007 2.63765 R25 2.64389 0.00002 0.00009 -0.00004 0.00006 2.64395 R26 2.05827 0.00001 -0.00000 0.00001 0.00001 2.05828 R27 2.06238 -0.00000 -0.00007 0.00004 -0.00003 2.06235 R28 2.06341 0.00000 -0.00003 0.00003 -0.00001 2.06340 R29 2.61744 0.00000 -0.00012 0.00006 -0.00006 2.61738 R30 2.63263 -0.00002 -0.00008 0.00001 -0.00007 2.63256 R31 2.04319 0.00000 -0.00003 0.00003 -0.00000 2.04319 R32 2.59428 -0.00001 -0.00005 0.00002 -0.00003 2.59425 R33 2.78543 -0.00001 0.00014 -0.00010 0.00004 2.78547 R34 2.61657 0.00000 0.00015 -0.00006 0.00009 2.61666 R35 2.04419 0.00000 0.00002 -0.00001 0.00001 2.04420 R36 2.61467 0.00003 0.00004 0.00003 0.00007 2.61474 R37 2.04514 0.00000 0.00005 -0.00002 0.00002 2.04516 R38 2.03884 -0.00000 -0.00003 0.00001 -0.00002 2.03882 R39 2.03747 -0.00001 0.00001 -0.00002 -0.00001 2.03745 R40 2.65632 0.00001 0.00001 0.00002 0.00004 2.65635 R41 2.65459 -0.00001 0.00019 -0.00013 0.00006 2.65466 R42 2.03959 -0.00000 -0.00004 0.00003 -0.00001 2.03958 R43 2.61827 0.00002 -0.00006 0.00007 0.00001 2.61828 R44 2.04574 -0.00001 -0.00001 -0.00003 -0.00004 2.04570 R45 2.62137 0.00001 -0.00010 0.00007 -0.00004 2.62134 R46 2.04360 0.00000 -0.00006 0.00004 -0.00002 2.04358 R47 2.65423 -0.00001 0.00009 -0.00006 0.00003 2.65426 R48 2.04607 -0.00001 0.00002 -0.00003 -0.00001 2.04606 R49 2.65100 0.00001 0.00002 0.00000 0.00002 2.65102 R50 2.04635 -0.00001 0.00004 -0.00005 -0.00000 2.04634 R51 2.69835 -0.00001 -0.00006 0.00001 -0.00005 2.69830 A1 1.55935 -0.00001 -0.00009 0.00003 -0.00006 1.55928 A2 1.88845 -0.00001 -0.00000 -0.00010 -0.00010 1.88835 A3 2.10564 0.00001 0.00002 0.00013 0.00015 2.10579 A4 1.90585 -0.00001 0.00006 -0.00013 -0.00006 1.90579 A5 2.27169 -0.00000 -0.00009 -0.00000 -0.00009 2.27160 A6 1.96511 -0.00001 0.00008 -0.00006 0.00002 1.96513 A7 1.79807 0.00002 -0.00023 0.00028 0.00005 1.79813 A8 1.79885 -0.00001 -0.00013 0.00012 -0.00001 1.79884 A9 1.87112 0.00000 -0.00023 0.00027 0.00004 1.87116 A10 1.90184 0.00002 -0.00014 0.00026 0.00012 1.90196 A11 1.92518 -0.00001 0.00037 -0.00031 0.00007 1.92524 A12 1.92218 -0.00002 -0.00027 0.00017 -0.00009 1.92209 A13 1.90857 0.00001 0.00007 -0.00014 -0.00006 1.90851 A14 1.93395 -0.00001 0.00017 -0.00023 -0.00006 1.93388 A15 1.94999 0.00001 0.00015 -0.00011 0.00005 1.95004 A16 1.98272 -0.00000 -0.00021 0.00021 -0.00000 1.98272 A17 1.85330 -0.00001 -0.00013 -0.00005 -0.00018 1.85312 A18 1.92279 -0.00001 -0.00017 0.00008 -0.00008 1.92271 A19 1.88717 0.00000 0.00031 -0.00020 0.00011 1.88728 A20 1.86198 0.00001 0.00007 0.00005 0.00012 1.86210 A21 1.96110 -0.00002 -0.00000 -0.00010 -0.00010 1.96101 A22 1.88617 0.00000 0.00024 -0.00010 0.00014 1.88631 A23 1.87164 0.00001 -0.00020 0.00015 -0.00005 1.87159 A24 1.89728 0.00001 -0.00021 0.00014 -0.00007 1.89721 A25 1.94517 0.00000 0.00010 -0.00006 0.00004 1.94521 A26 1.90083 -0.00000 0.00009 -0.00004 0.00005 1.90088 A27 2.15101 0.00002 0.00021 -0.00014 0.00006 2.15107 A28 2.10941 -0.00002 -0.00009 0.00005 -0.00004 2.10937 A29 2.02273 -0.00000 -0.00012 0.00010 -0.00002 2.02270 A30 1.93460 0.00001 -0.00002 0.00005 0.00003 1.93464 A31 1.93256 0.00000 0.00008 -0.00005 0.00002 1.93258 A32 1.91360 -0.00000 -0.00013 0.00003 -0.00010 1.91350 A33 1.89919 -0.00000 0.00007 -0.00003 0.00004 1.89923 A34 1.89506 -0.00000 0.00005 -0.00003 0.00002 1.89507 A35 1.88780 0.00000 -0.00004 0.00003 -0.00001 1.88779 A36 1.97711 -0.00000 -0.00002 0.00001 -0.00001 1.97710 A37 2.10093 -0.00002 0.00022 -0.00016 0.00006 2.10098 A38 2.20445 0.00002 -0.00021 0.00016 -0.00005 2.20440 A39 2.08514 -0.00001 0.00009 -0.00011 -0.00002 2.08511 A40 2.03274 -0.00000 -0.00014 0.00014 0.00000 2.03274 A41 2.16531 0.00001 0.00005 -0.00003 0.00002 2.16533 A42 2.13609 0.00000 0.00007 -0.00006 0.00001 2.13610 A43 2.06492 0.00001 -0.00013 0.00016 0.00002 2.06494 A44 2.08214 -0.00001 0.00007 -0.00010 -0.00003 2.08211 A45 1.99655 -0.00000 -0.00002 0.00001 -0.00001 1.99654 A46 2.08321 -0.00001 0.00009 -0.00008 0.00000 2.08321 A47 2.20342 0.00001 -0.00007 0.00008 0.00001 2.20343 A48 2.04271 0.00001 0.00009 -0.00003 0.00007 2.04278 A49 2.11290 -0.00001 0.00007 -0.00005 0.00002 2.11293 A50 2.12757 -0.00000 -0.00017 0.00008 -0.00009 2.12748 A51 2.06360 0.00001 0.00008 -0.00002 0.00006 2.06365 A52 2.11858 -0.00000 0.00010 -0.00007 0.00003 2.11861 A53 2.10100 -0.00000 -0.00018 0.00010 -0.00008 2.10092 A54 1.92574 0.00001 0.00003 -0.00000 0.00003 1.92577 A55 2.14719 -0.00001 0.00001 -0.00009 -0.00007 2.14712 A56 2.21024 0.00001 -0.00004 0.00009 0.00004 2.21028 A57 1.92662 0.00002 0.00005 0.00002 0.00007 1.92668 A58 2.10224 -0.00002 0.00002 -0.00011 -0.00010 2.10215 A59 2.25432 0.00001 -0.00006 0.00009 0.00003 2.25435 A60 2.06534 0.00002 0.00009 -0.00001 0.00008 2.06541 A61 2.08191 0.00001 0.00008 -0.00002 0.00005 2.08197 A62 2.13594 -0.00002 -0.00017 0.00004 -0.00013 2.13580 A63 2.12084 0.00002 -0.00012 0.00016 0.00003 2.12088 A64 2.09461 -0.00001 0.00003 -0.00008 -0.00004 2.09457 A65 2.06773 -0.00001 0.00009 -0.00008 0.00001 2.06774 A66 1.99624 -0.00001 0.00026 -0.00028 -0.00001 1.99623 A67 2.12705 0.00000 -0.00021 0.00018 -0.00003 2.12702 A68 2.15988 0.00000 -0.00006 0.00010 0.00005 2.15993 A69 2.11242 0.00000 -0.00004 0.00004 -0.00000 2.11242 A70 2.10113 0.00001 0.00006 0.00001 0.00007 2.10121 A71 2.06961 -0.00001 -0.00002 -0.00005 -0.00007 2.06954 A72 2.11204 0.00001 -0.00006 0.00007 0.00001 2.11205 A73 2.07929 -0.00000 -0.00006 0.00001 -0.00005 2.07925 A74 2.09185 -0.00001 0.00012 -0.00008 0.00004 2.09189 A75 2.09257 -0.00001 -0.00006 0.00002 -0.00004 2.09252 A76 2.09680 0.00000 0.00003 -0.00001 0.00002 2.09682 A77 2.09381 0.00001 0.00003 -0.00001 0.00003 2.09384 A78 2.09269 -0.00000 -0.00005 0.00002 -0.00004 2.09265 A79 2.09727 0.00000 0.00002 -0.00000 0.00002 2.09729 A80 2.09323 0.00000 0.00003 -0.00001 0.00002 2.09324 A81 2.08892 0.00000 0.00013 -0.00006 0.00007 2.08898 A82 2.09659 -0.00001 -0.00009 0.00004 -0.00006 2.09653 A83 2.09768 0.00000 -0.00004 0.00002 -0.00001 2.09767 A84 3.14114 0.00002 -0.00052 0.00077 0.00025 3.14139 A85 3.14165 -0.00004 0.00008 -0.00120 -0.00112 3.14053 D1 0.00922 -0.00001 0.00001 -0.00020 -0.00018 0.00904 D2 3.11296 -0.00001 -0.00025 0.00010 -0.00015 3.11282 D3 -0.00602 0.00001 -0.00013 0.00038 0.00025 -0.00578 D4 3.13228 0.00000 0.00028 0.00001 0.00029 3.13257 D5 -2.77887 0.00001 -0.00098 0.00006 -0.00092 -2.77979 D6 -0.69890 0.00001 -0.00151 0.00056 -0.00095 -0.69985 D7 1.42774 0.00000 -0.00115 0.00024 -0.00091 1.42684 D8 -3.14103 -0.00001 0.00078 -0.00017 0.00061 -3.14042 D9 -0.00345 -0.00001 -0.00026 0.00020 -0.00006 -0.00351 D10 -1.00574 0.00000 0.00069 0.00015 0.00084 -1.00490 D11 1.08752 0.00000 0.00057 0.00020 0.00078 1.08830 D12 3.13422 0.00000 0.00070 0.00019 0.00089 3.13511 D13 2.14082 0.00000 0.00196 -0.00030 0.00166 2.14247 D14 -2.04911 0.00000 0.00185 -0.00025 0.00160 -2.04751 D15 -0.00240 0.00000 0.00197 -0.00027 0.00171 -0.00070 D16 -0.00004 -0.00000 0.00031 -0.00036 -0.00005 -0.00009 D17 -3.13677 0.00000 0.00024 -0.00022 0.00002 -3.13676 D18 3.13703 -0.00000 -0.00086 0.00005 -0.00080 3.13623 D19 0.00030 0.00000 -0.00093 0.00020 -0.00073 -0.00043 D20 -0.00971 0.00001 0.00011 -0.00005 0.00007 -0.00965 D21 -3.11078 0.00000 0.00038 -0.00035 0.00002 -3.11076 D22 0.00502 0.00000 -0.00022 0.00035 0.00013 0.00515 D23 -3.13414 -0.00000 -0.00020 0.00015 -0.00005 -3.13419 D24 0.00594 0.00001 0.00013 0.00002 0.00015 0.00609 D25 -3.13852 -0.00000 0.00024 -0.00021 0.00003 -3.13850 D26 0.00342 0.00001 -0.00021 0.00035 0.00014 0.00356 D27 3.13994 0.00001 -0.00014 0.00020 0.00006 3.14000 D28 -0.00600 -0.00001 0.00004 -0.00023 -0.00019 -0.00619 D29 3.13852 0.00000 -0.00007 0.00001 -0.00006 3.13847 D30 -0.92326 0.00001 0.00005 0.00009 0.00015 -0.92311 D31 1.26519 0.00001 -0.00021 0.00029 0.00007 1.26526 D32 -2.97702 0.00001 -0.00032 0.00042 0.00010 -2.97692 D33 -2.99008 -0.00000 0.00050 -0.00046 0.00003 -2.99005 D34 -0.80163 -0.00001 0.00023 -0.00027 -0.00004 -0.80167 D35 1.23934 -0.00000 0.00012 -0.00014 -0.00001 1.23933 D36 1.16399 0.00001 0.00041 -0.00020 0.00021 1.16420 D37 -2.93075 0.00000 0.00014 -0.00001 0.00014 -2.93061 D38 -0.88977 0.00000 0.00003 0.00013 0.00016 -0.88961 D39 1.14117 -0.00001 0.00094 -0.00050 0.00045 1.14162 D40 -0.94562 -0.00000 0.00079 -0.00041 0.00038 -0.94524 D41 -3.04077 -0.00000 0.00075 -0.00041 0.00034 -3.04043 D42 -3.09416 -0.00000 0.00043 0.00008 0.00051 -3.09365 D43 1.10223 0.00000 0.00028 0.00016 0.00044 1.10267 D44 -0.99292 0.00000 0.00024 0.00016 0.00040 -0.99251 D45 -0.98015 0.00000 0.00046 -0.00013 0.00033 -0.97983 D46 -3.06695 0.00001 0.00031 -0.00005 0.00026 -3.06669 D47 1.12109 0.00000 0.00027 -0.00005 0.00022 1.12131 D48 -3.10433 -0.00000 0.00040 -0.00015 0.00025 -3.10407 D49 0.04716 -0.00000 0.00021 0.00010 0.00030 0.04746 D50 1.12524 -0.00001 0.00041 -0.00021 0.00021 1.12545 D51 -2.00645 -0.00001 0.00022 0.00004 0.00026 -2.00620 D52 -0.99678 0.00001 0.00059 -0.00018 0.00041 -0.99638 D53 2.15471 0.00001 0.00039 0.00006 0.00045 2.15516 D54 1.12949 0.00000 0.00016 -0.00035 -0.00019 1.12930 D55 -0.98007 -0.00000 0.00003 -0.00031 -0.00028 -0.98035 D56 -3.06175 -0.00000 0.00012 -0.00033 -0.00021 -3.06196 D57 -1.09170 0.00000 0.00044 -0.00061 -0.00016 -1.09186 D58 3.08192 -0.00000 0.00032 -0.00057 -0.00025 3.08168 D59 1.00025 0.00000 0.00041 -0.00059 -0.00018 1.00006 D60 -3.12038 -0.00000 0.00028 -0.00060 -0.00032 -3.12069 D61 1.05324 -0.00001 0.00015 -0.00056 -0.00040 1.05284 D62 -1.02843 -0.00001 0.00024 -0.00058 -0.00034 -1.02877 D63 1.92038 -0.00001 -0.00031 -0.00009 -0.00041 1.91997 D64 -1.26436 -0.00000 -0.00060 0.00024 -0.00036 -1.26473 D65 -2.15992 -0.00000 -0.00040 -0.00001 -0.00041 -2.16033 D66 0.93852 0.00000 -0.00069 0.00033 -0.00037 0.93816 D67 -0.11553 0.00000 -0.00009 -0.00017 -0.00026 -0.11579 D68 2.98291 0.00001 -0.00038 0.00016 -0.00021 2.98270 D69 0.00679 -0.00000 -0.00002 0.00000 -0.00001 0.00677 D70 -3.13528 0.00000 0.00002 0.00005 0.00007 -3.13521 D71 3.13893 -0.00000 0.00017 -0.00023 -0.00006 3.13887 D72 -0.00313 -0.00000 0.00021 -0.00019 0.00002 -0.00311 D73 3.13528 0.00000 -0.00002 0.00000 -0.00002 3.13526 D74 0.00280 0.00000 -0.00003 0.00002 -0.00001 0.00279 D75 0.00289 0.00000 -0.00020 0.00023 0.00003 0.00291 D76 -3.12959 0.00000 -0.00021 0.00024 0.00003 -3.12956 D77 -3.14057 0.00000 -0.00007 0.00010 0.00003 -3.14054 D78 0.00150 0.00000 -0.00001 0.00005 0.00004 0.00155 D79 0.00148 -0.00000 -0.00010 0.00006 -0.00005 0.00144 D80 -3.13963 -0.00000 -0.00004 0.00001 -0.00003 -3.13966 D81 -0.00108 -0.00000 0.00010 -0.00015 -0.00005 -0.00112 D82 -3.14021 0.00000 0.00009 -0.00007 0.00002 -3.14018 D83 3.13131 -0.00000 0.00011 -0.00016 -0.00005 3.13126 D84 -0.00782 -0.00000 0.00010 -0.00008 0.00002 -0.00780 D85 0.00208 -0.00001 0.00023 -0.00049 -0.00027 0.00181 D86 -3.13586 -0.00000 -0.00023 -0.00008 -0.00031 -3.13617 D87 3.14104 -0.00001 0.00020 -0.00027 -0.00007 3.14097 D88 0.00310 0.00000 -0.00025 0.00014 -0.00011 0.00299 D89 -3.03744 -0.00001 -0.00235 -0.00041 -0.00276 -3.04020 D90 0.10532 -0.00001 -0.00241 -0.00046 -0.00287 0.10245 D91 0.10690 -0.00002 -0.00233 -0.00064 -0.00297 0.10393 D92 -3.03352 -0.00002 -0.00238 -0.00070 -0.00308 -3.03660 D93 -3.14141 -0.00000 -0.00004 -0.00001 -0.00006 -3.14146 D94 0.00056 0.00000 -0.00002 0.00004 0.00002 0.00059 D95 -0.00030 -0.00000 -0.00010 0.00003 -0.00007 -0.00037 D96 -3.14151 0.00000 -0.00008 0.00009 0.00001 -3.14150 D97 3.14123 0.00000 0.00004 0.00006 0.00010 3.14133 D98 -0.00075 0.00000 0.00002 0.00000 0.00002 -0.00073 D99 -0.00280 0.00000 0.00005 -0.00002 0.00003 -0.00277 D100 3.13841 -0.00000 0.00003 -0.00008 -0.00005 3.13836 D101 -3.13622 -0.00000 -0.00015 -0.00004 -0.00019 -3.13641 D102 0.01201 -0.00000 -0.00025 -0.00009 -0.00035 0.01166 D103 0.00422 -0.00000 -0.00009 0.00001 -0.00008 0.00413 D104 -3.13073 -0.00000 -0.00020 -0.00004 -0.00024 -3.13097 D105 3.13722 0.00000 0.00011 0.00005 0.00016 3.13737 D106 -0.00300 0.00000 0.00005 0.00009 0.00013 -0.00287 D107 -0.00324 0.00000 0.00006 -0.00000 0.00005 -0.00319 D108 3.13973 0.00000 -0.00001 0.00003 0.00003 3.13975 D109 -0.00235 -0.00000 0.00008 -0.00004 0.00004 -0.00230 D110 -3.14047 0.00000 -0.00001 -0.00001 -0.00002 -3.14049 D111 3.13272 0.00000 0.00019 0.00001 0.00020 3.13292 D112 -0.00541 0.00000 0.00009 0.00005 0.00014 -0.00527 D113 0.00042 0.00000 -0.00001 0.00003 0.00002 0.00044 D114 -3.13994 -0.00000 -0.00000 -0.00002 -0.00002 -3.13996 D115 3.14062 0.00000 0.00005 -0.00001 0.00005 3.14067 D116 0.00026 -0.00000 0.00006 -0.00006 0.00000 0.00027 D117 -0.00057 0.00000 -0.00004 0.00007 0.00003 -0.00054 D118 3.14144 0.00000 -0.00007 0.00010 0.00003 3.14147 D119 3.13756 0.00000 0.00006 0.00003 0.00009 3.13765 D120 -0.00361 0.00000 0.00003 0.00006 0.00009 -0.00352 D121 0.00153 -0.00000 0.00000 -0.00007 -0.00006 0.00147 D122 -3.14049 -0.00000 0.00003 -0.00009 -0.00006 -3.14055 D123 -3.14130 -0.00000 -0.00001 -0.00001 -0.00002 -3.14132 D124 -0.00013 -0.00000 0.00002 -0.00004 -0.00002 -0.00014 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.012446 0.001800 NO RMS Displacement 0.001914 0.001200 NO Predicted change in Energy=-2.177810D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751376 -1.695512 2.557101 2 9 0 -3.579889 -1.144826 1.751341 3 9 0 -7.060061 -1.209273 -1.395089 4 8 0 -0.920648 0.298806 -1.306149 5 7 0 -2.144347 2.083076 0.704742 6 7 0 1.562458 -1.011127 0.218238 7 7 0 -1.832358 2.806493 -0.405405 8 7 0 -3.455243 3.839954 0.768999 9 7 0 8.717386 0.912726 -1.614642 10 6 0 -1.589459 -0.201353 -0.158511 11 6 0 -0.887656 -1.551743 0.237356 12 6 0 -1.453199 0.830371 0.995375 13 6 0 -3.075181 -0.471918 -0.479554 14 6 0 -0.811502 -2.524636 -0.952877 15 6 0 0.483948 -1.365377 0.846958 16 6 0 -3.992298 -0.927773 0.468766 17 6 0 -3.577167 -0.277936 -1.771030 18 6 0 2.669349 -0.964718 1.046353 19 6 0 -5.326428 -1.182836 0.197791 20 6 0 -4.909757 -0.519128 -2.097723 21 6 0 -3.113236 2.718049 1.388503 22 6 0 2.415197 -1.304092 2.352057 23 6 0 -5.757445 -0.967795 -1.100405 24 6 0 3.974470 -0.569439 0.486792 25 6 0 -2.647895 3.846063 -0.323036 26 6 0 5.150060 -0.622376 1.255640 27 6 0 4.063474 -0.126029 -0.843203 28 6 0 6.370705 -0.242613 0.721305 29 6 0 5.280091 0.255700 -1.389384 30 6 0 6.444794 0.200944 -0.609332 31 6 0 7.700159 0.593633 -1.164928 32 1 0 -1.513755 -2.005411 1.007263 33 1 0 -0.396148 1.053321 1.141945 34 1 0 -1.864153 0.443820 1.925152 35 1 0 -0.177171 -2.122890 -1.741911 36 1 0 -1.805565 -2.713015 -1.362015 37 1 0 -0.393541 -3.477489 -0.621761 38 1 0 -1.100424 1.254506 -1.370765 39 1 0 -2.897575 0.063818 -2.539390 40 1 0 -5.995922 -1.533869 0.971564 41 1 0 -5.280571 -0.364788 -3.102685 42 1 0 -3.526388 2.340086 2.310712 43 1 0 3.092952 -1.343572 3.189642 44 1 0 -2.654666 4.625583 -1.069488 45 1 0 5.118793 -0.968536 2.280866 46 1 0 3.165946 -0.082724 -1.444894 47 1 0 7.267387 -0.290139 1.326283 48 1 0 5.332708 0.596799 -2.415790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439860 0.000000 3 F 8.767826 4.692097 0.000000 4 O 4.658075 4.301614 6.322547 0.000000 5 N 5.108246 3.684495 6.277985 2.953768 0.000000 6 N 2.568369 5.367682 8.774389 3.194604 4.852956 7 N 5.976636 4.828907 6.665938 2.816212 1.361285 8 N 7.178742 5.082182 6.570593 4.823913 2.192988 9 N 9.362887 12.914578 15.921021 9.662493 11.168103 10 C 3.884144 2.915388 5.698466 1.419344 2.504341 11 C 2.843996 3.115422 6.393805 2.409985 3.874227 12 C 3.698544 2.999283 6.427392 2.421401 1.459940 13 C 5.035970 2.384204 4.154655 2.432959 2.965975 14 C 3.930646 4.108605 6.400798 2.847549 5.074957 15 C 1.762128 4.169091 7.871671 3.062395 4.338202 16 C 5.239562 1.364622 3.600606 3.753645 3.540596 17 C 6.283194 3.627479 3.624813 2.757869 3.709016 18 C 2.548537 6.291456 10.034035 4.474241 5.707663 19 C 6.539792 2.337812 2.354453 4.885488 4.587900 20 C 7.422917 4.120114 2.365121 4.148325 4.719404 21 C 5.981669 3.907841 6.224923 4.233359 1.345163 22 C 1.721498 6.027212 10.189730 5.203807 5.914051 23 C 7.501445 3.592429 1.357187 5.004119 5.061704 24 C 3.992813 7.681047 11.212124 5.284947 6.672575 25 C 7.110505 5.484581 6.795066 4.066070 2.101906 26 C 4.711034 8.759605 12.508311 6.653182 7.799445 27 C 4.999534 8.135760 11.189773 5.023572 6.768554 28 C 6.087522 10.044366 13.630812 7.587327 8.826960 29 C 6.315951 9.503940 12.426807 6.201447 7.927607 30 C 6.785120 10.386440 13.601001 7.398977 8.890588 31 C 8.208488 11.779913 14.871702 8.627003 10.130568 32 H 2.762038 2.358636 6.096444 3.318594 4.147878 33 H 3.297812 3.916558 7.480883 2.614873 2.075510 34 H 3.437600 2.344729 6.383899 3.369353 2.062783 35 H 4.418863 4.973722 6.951917 2.570459 5.248433 36 H 4.788813 3.911576 5.465534 3.139628 5.233427 37 H 3.819875 4.607140 7.084160 3.873839 5.978697 38 H 5.249753 4.653181 6.448881 0.974606 2.466584 39 H 6.510323 4.509628 4.500720 2.341867 3.894759 40 H 6.932971 2.568389 2.615110 5.857053 5.290379 41 H 8.377851 5.202149 2.606842 4.762019 5.506763 42 H 5.886087 3.529925 6.230389 4.902896 2.134298 43 H 2.450908 6.828984 11.140981 6.246481 6.733941 44 H 8.044223 6.489279 7.318406 4.667315 3.142079 45 H 4.436117 8.716567 12.723800 7.137764 8.034283 46 H 4.944411 7.539912 10.287993 4.106710 6.124610 47 H 6.778525 10.889195 14.612544 8.620933 9.726213 48 H 7.139534 9.991628 12.565208 6.358032 8.237299 6 7 8 9 10 6 N 0.000000 7 N 5.146643 0.000000 8 N 7.000975 2.254112 0.000000 9 N 7.632408 10.786367 12.744540 0.000000 10 C 3.276012 3.027721 4.546821 10.468646 0.000000 11 C 2.509121 4.505533 5.995461 10.087633 1.572512 12 C 3.617906 2.451735 3.621742 10.500465 1.553858 13 C 4.720737 3.506863 4.505061 11.927712 1.543905 14 C 3.049247 5.455530 7.103677 10.151507 2.575632 15 C 1.297677 4.933375 6.528306 8.890373 2.581654 16 C 5.561028 4.401620 4.807264 13.010154 2.587431 17 C 5.559721 3.797762 4.839797 12.353063 2.560677 18 C 1.383162 6.049380 7.789250 6.869094 4.491310 19 C 6.891056 5.337332 5.390365 14.314504 3.880103 20 C 6.891684 4.836743 5.416208 13.710675 3.858225 21 C 6.094127 2.206032 1.326434 12.338626 3.638414 22 C 2.316501 6.522440 7.964254 7.769592 4.853479 23 C 7.437854 5.489497 5.648828 14.605531 4.341279 24 C 2.466782 6.775853 8.644248 5.395191 5.613307 25 C 6.450763 1.323854 1.358083 11.808570 4.186756 26 C 3.754759 7.954268 9.705692 4.829169 6.899145 27 C 2.857470 6.599408 8.652128 4.830427 5.694746 28 C 4.895195 8.823648 10.640436 3.506903 8.008745 29 C 4.243830 7.619822 9.685636 3.506768 6.993902 30 C 5.098156 8.679961 10.637336 2.584948 8.056941 31 C 6.493056 9.815422 11.778016 1.157071 9.377733 32 H 3.327799 5.025093 6.163962 10.957470 2.149276 33 H 2.991876 2.744195 4.154813 9.522344 2.165499 34 H 4.095374 3.318845 3.924536 11.167766 2.198490 35 H 2.846842 5.368865 7.252995 9.399165 2.862520 36 H 4.091112 5.601856 7.085483 11.132938 2.793487 37 H 3.257986 6.450227 8.053149 10.162125 3.518223 38 H 3.840438 1.968835 4.099793 9.826784 1.956589 39 H 5.352747 3.634672 5.051301 11.682599 2.729481 40 H 7.613794 6.170093 5.947609 15.137890 4.740209 41 H 7.633696 5.405785 6.000135 14.134677 4.724317 42 H 6.442471 3.234898 2.152103 12.936606 4.038275 43 H 3.358895 7.376049 8.695247 7.733452 5.868541 44 H 7.156457 2.103874 2.153642 11.975227 5.026316 45 H 4.111419 8.353765 9.945924 5.627077 7.179121 46 H 2.489802 5.866102 8.008050 5.642537 4.927751 47 H 5.856092 9.766946 11.504044 3.492623 8.980881 48 H 4.872198 7.762897 9.893888 3.492520 7.324531 11 12 13 14 15 11 C 0.000000 12 C 2.562987 0.000000 13 C 2.542685 2.549941 0.000000 14 C 1.539147 3.932370 3.092237 0.000000 15 C 1.512496 2.931873 3.901961 2.502294 0.000000 16 C 3.175169 3.132956 1.395786 3.832558 4.513458 17 C 3.590218 3.659588 1.399117 3.655945 4.952680 18 C 3.694774 4.496704 5.964132 4.306575 2.230754 19 C 4.454252 4.437460 2.456077 4.848610 5.849377 20 C 4.764051 4.830755 2.446706 4.704086 6.203171 21 C 4.950704 2.544327 3.696887 6.185934 5.468763 22 C 3.929648 4.621797 6.233361 4.777437 2.449245 23 C 5.083842 5.113925 2.797479 5.187279 6.550212 24 C 4.966630 5.628296 7.116243 5.366654 3.598192 25 C 5.705155 3.501414 4.341892 6.659943 6.191642 26 C 6.193112 6.766184 8.407623 6.635990 4.742539 27 C 5.264404 5.893111 7.156275 5.434219 4.147968 28 C 7.391335 7.901891 9.524674 7.719755 5.994189 29 C 6.629799 7.166207 8.436101 6.710314 5.534628 30 C 7.586410 8.083908 9.544607 7.758907 6.332917 31 C 8.962120 9.407812 10.849566 9.067356 7.743327 32 H 1.091133 2.836453 2.645803 2.145904 2.103844 33 H 2.801111 1.090205 3.483222 4.166843 2.590693 34 H 2.790067 1.087562 2.843901 4.266480 3.154247 35 H 2.179104 4.224066 3.566191 1.089197 2.777255 36 H 2.179242 4.270484 2.722716 1.091348 3.455077 37 H 2.165809 4.721829 4.030493 1.091906 2.718113 38 H 3.241351 2.429601 2.770282 3.813138 3.780518 39 H 3.789476 3.894661 2.135762 3.683587 4.994461 40 H 5.160791 5.121184 3.429899 5.618122 6.483257 41 H 5.644682 5.733348 3.428708 5.409176 7.059074 42 H 5.138876 2.882267 3.987046 6.456557 5.652948 43 H 4.960300 5.496211 7.229706 5.813789 3.506501 44 H 6.556640 4.484509 5.148726 7.384882 7.029600 45 H 6.371303 6.933948 8.660702 6.931590 4.867789 46 H 4.628139 5.303316 6.327324 4.693092 3.753785 47 H 8.323589 8.798504 10.500610 8.686542 6.884835 48 H 7.095657 7.598628 8.693893 7.045196 6.164912 16 17 18 19 20 16 C 0.000000 17 C 2.368819 0.000000 18 C 6.686742 6.886819 0.000000 19 C 1.385058 2.784782 8.043636 0.000000 20 C 2.756009 1.393089 8.217458 2.425594 0.000000 21 C 3.861435 4.378791 6.864264 4.640358 5.085330 22 C 6.689126 7.345834 1.372818 8.036686 8.606490 23 C 2.362127 2.383118 8.695943 1.384678 1.383661 24 C 7.974843 7.887329 1.474007 9.325582 9.252661 25 C 5.022337 4.468512 7.300131 5.721505 5.226894 26 C 9.181239 9.243585 2.512952 10.544665 10.604510 27 C 8.201190 7.698268 2.493473 9.506354 9.069026 28 C 10.388699 10.255396 3.785120 11.746532 11.630658 29 C 9.530505 8.881523 3.773356 10.820664 10.243784 30 C 10.553160 10.100425 4.284163 11.879729 11.474304 31 C 11.903663 11.327183 5.712029 13.217595 12.693240 32 H 2.755804 3.867912 4.310792 3.983510 4.835576 33 H 4.160553 4.514040 3.671361 5.495406 5.774142 34 H 2.920844 4.137283 4.827930 4.197277 5.136779 35 H 4.568435 3.868421 4.149512 5.582204 5.009594 36 H 3.364618 3.038993 5.374163 4.143781 3.871746 37 H 4.543276 4.657621 4.298595 5.501861 5.597014 38 H 4.063146 2.939873 4.997860 5.124463 4.264419 39 H 3.351219 1.081212 6.701199 3.865958 2.140975 40 H 2.152827 3.866466 8.684264 1.081744 3.410274 41 H 3.838210 2.163893 8.987527 3.400654 1.082254 42 H 3.780045 4.849457 7.134948 4.485037 5.433517 43 H 7.601108 8.380593 2.217354 8.936609 9.627009 44 H 5.915678 5.038619 8.004585 6.517825 5.710583 45 H 9.289637 9.618447 2.742957 10.653064 10.951978 46 H 7.457658 6.753817 2.689021 8.719466 8.113792 47 H 11.310280 11.278203 4.655683 12.675748 12.651447 48 H 9.879308 8.975899 4.638778 11.118233 10.307985 21 22 23 24 25 21 C 0.000000 22 C 6.904319 0.000000 23 C 5.174162 8.878326 0.000000 24 C 7.864873 2.539736 9.868539 0.000000 25 C 2.101981 7.701631 5.783323 8.000512 0.000000 26 C 8.913930 3.024292 11.164404 1.405682 9.125090 27 C 8.035823 3.783429 9.860282 1.404785 7.816045 28 C 9.957701 4.408189 12.285624 2.429764 9.957061 29 C 9.177568 4.963764 11.108899 2.430132 8.768167 30 C 10.083804 5.222318 12.267915 2.810245 9.800298 31 C 11.312058 6.625810 13.548038 4.238121 10.879766 32 H 5.001475 4.211530 4.850548 5.696799 6.107021 33 H 3.196041 3.863344 6.152768 4.707959 3.875041 34 H 2.649588 4.642228 5.128779 6.097958 4.152573 35 H 6.469518 4.914405 5.734565 4.961497 6.614082 36 H 6.226701 5.796053 4.328001 6.435978 6.694064 37 H 7.058512 4.632090 5.941307 5.363317 7.668491 38 H 3.715768 5.724108 5.167162 5.703669 3.195085 39 H 4.745503 7.350032 3.363593 7.535502 4.390893 40 H 5.153884 8.526751 2.161103 10.028651 6.467529 41 H 5.862764 9.479522 2.144796 9.928847 5.691107 42 H 1.078897 6.970235 5.249325 8.249538 3.158535 43 H 7.632669 1.078174 9.842522 2.946482 8.498738 44 H 3.144948 8.518892 6.396411 8.564794 1.079300 45 H 9.063858 2.725270 11.389713 2.165053 9.501690 46 H 7.436437 4.058596 8.973791 2.149887 7.105961 47 H 10.807886 5.062022 13.266284 3.409701 10.869280 48 H 9.502964 5.904034 11.276954 3.410265 8.867207 26 27 28 29 30 26 C 0.000000 27 C 2.414989 0.000000 28 C 1.385536 2.790089 0.000000 29 C 2.789997 1.387151 2.427502 0.000000 30 C 2.415019 2.415014 1.404574 1.402859 0.000000 31 C 3.720327 3.721142 2.454512 2.453835 1.427877 32 H 6.810353 6.169423 8.084179 7.550688 8.415455 33 H 5.794938 5.021943 6.902658 6.266061 7.112806 34 H 7.126304 6.566984 8.350649 7.877929 8.690294 35 H 6.294143 4.772651 7.244140 5.963529 7.108682 36 H 7.720337 6.434849 8.791729 7.682482 8.782147 37 H 6.512128 5.580887 7.617301 6.834914 7.764911 38 H 7.034859 5.371223 7.901639 6.458245 7.656375 39 H 8.923986 7.167237 9.829905 8.260360 9.540638 40 H 11.186797 10.318276 12.436376 11.658692 12.660182 41 H 11.307493 9.616311 12.263362 10.716715 12.000876 42 H 9.228765 8.581078 10.351280 9.776986 10.607877 43 H 2.914135 4.322981 4.248349 5.320595 5.296469 44 H 9.688191 8.231794 10.409784 9.064137 10.128640 45 H 1.082540 3.403428 2.127552 3.872404 3.388098 46 H 3.394233 1.081418 3.871494 2.141780 3.395508 47 H 2.144399 3.872811 1.082726 3.409126 2.159729 48 H 3.872874 2.146268 3.409314 1.082878 2.157945 31 32 33 34 35 31 C 0.000000 32 H 9.816805 0.000000 33 H 8.431083 3.259299 0.000000 34 H 10.052219 2.638944 1.771989 0.000000 35 H 8.352528 3.059120 4.295683 4.783436 0.000000 36 H 10.066357 2.489846 4.737253 4.557906 1.773199 37 H 9.076180 2.464876 4.861986 4.901646 1.771013 38 H 8.827762 4.056220 2.617287 3.479018 3.520930 39 H 10.699617 4.333060 4.559439 4.598314 3.580260 40 H 14.024032 4.507044 6.170904 4.678899 6.447306 41 H 13.159514 5.811386 6.624614 6.132284 5.566625 42 H 11.881310 4.963165 3.580528 2.550981 6.896315 43 H 6.628831 5.140288 4.702338 5.419096 5.968355 44 H 11.112521 7.041637 4.769947 5.203838 7.220251 45 H 4.580100 6.832853 5.983278 7.133219 6.750000 46 H 4.592921 5.622224 4.546521 6.077529 3.927713 47 H 2.678521 8.952787 7.782586 9.180543 8.257980 48 H 2.677590 8.084729 6.759119 8.406069 6.181390 36 37 38 39 40 36 H 0.000000 37 H 1.768108 0.000000 38 H 4.029705 4.842775 0.000000 39 H 3.207725 4.742187 2.452177 0.000000 40 H 4.939136 6.140278 6.101429 4.947641 0.000000 41 H 4.540899 6.302931 4.805756 2.485895 4.298602 42 H 6.479505 7.228991 4.540601 5.394468 4.785336 43 H 6.825572 5.588921 6.718015 8.407673 9.357549 44 H 7.393347 8.424543 3.724325 4.798887 7.298543 45 H 8.016266 6.716094 7.546853 9.410779 11.205836 46 H 5.625053 4.987176 4.471643 6.163252 9.585662 47 H 9.768098 8.523139 8.926380 10.880954 13.326217 48 H 7.938529 7.253157 6.550561 8.248448 12.014648 41 42 43 44 45 41 H 0.000000 42 H 6.300664 0.000000 43 H 10.519852 7.626108 0.000000 44 H 5.994420 4.172428 9.316981 0.000000 45 H 11.725779 9.256729 2.251790 10.146216 0.000000 46 H 8.612286 8.047479 4.803540 7.495906 4.298786 47 H 13.306862 11.153151 4.691241 11.329218 2.447020 48 H 10.678865 10.191293 6.340538 9.046645 4.955261 46 47 48 46 H 0.000000 47 H 4.954217 0.000000 48 H 2.469666 4.304969 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2702070 0.0615820 0.0586273 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 3072.8769217848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-24775.chk" B after Tr= -0.000068 0.000011 0.000040 Rot= 1.000000 -0.000046 -0.000002 0.000011 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42661323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2538 973. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1652 1447. Error on total polarization charges = 0.02259 SCF Done: E(RB3LYP) = -1795.82579831 A.U. after 10 cycles NFock= 10 Conv=0.38D-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 0.000024458 0.000000953 0.000010825 2 9 0.000001875 -0.000006950 0.000009889 3 9 -0.000022246 -0.000000621 -0.000004597 4 8 -0.000040807 0.000000365 0.000005434 5 7 -0.000017402 0.000045929 0.000012084 6 7 -0.000004417 0.000015947 -0.000003927 7 7 -0.000006720 0.000018484 0.000018901 8 7 -0.000027376 0.000015686 0.000007155 9 7 0.000022135 -0.000013505 -0.000014424 10 6 0.000005071 -0.000032577 -0.000005478 11 6 -0.000000303 0.000032577 0.000010505 12 6 -0.000010459 -0.000024907 -0.000018410 13 6 0.000017002 0.000001523 0.000032699 14 6 -0.000003775 0.000015337 0.000022445 15 6 -0.000011700 -0.000003829 -0.000039189 16 6 0.000029325 0.000008767 -0.000032766 17 6 0.000007146 0.000003963 0.000003144 18 6 0.000044461 0.000014294 0.000004999 19 6 -0.000041903 0.000002409 -0.000034521 20 6 0.000003272 0.000006386 -0.000010251 21 6 0.000033370 -0.000035895 0.000011711 22 6 -0.000027310 -0.000017725 -0.000015040 23 6 0.000021616 -0.000011454 0.000047204 24 6 -0.000032342 -0.000009884 -0.000012675 25 6 0.000034895 -0.000023086 -0.000038293 26 6 -0.000016978 0.000007991 -0.000004735 27 6 -0.000002320 -0.000025011 0.000052322 28 6 0.000013408 0.000005782 -0.000028910 29 6 0.000008691 0.000006450 -0.000017294 30 6 0.000015514 -0.000019478 0.000012437 31 6 -0.000022186 0.000038340 0.000010304 32 1 -0.000004066 -0.000009966 -0.000000225 33 1 0.000000057 0.000012372 0.000009536 34 1 0.000007128 -0.000010144 0.000001557 35 1 0.000000144 -0.000001466 -0.000007032 36 1 -0.000007462 0.000000643 -0.000005821 37 1 0.000007060 -0.000006172 -0.000008057 38 1 0.000011879 -0.000000495 0.000010997 39 1 -0.000006613 0.000000326 -0.000007683 40 1 0.000006482 -0.000000851 0.000003065 41 1 0.000006353 0.000004172 0.000004148 42 1 0.000002607 -0.000009266 0.000006476 43 1 -0.000008079 -0.000006897 0.000001997 44 1 -0.000002384 0.000005302 0.000005422 45 1 0.000004021 0.000003834 -0.000000021 46 1 -0.000006793 0.000005214 -0.000008780 47 1 -0.000005503 -0.000001174 -0.000005281 48 1 0.000001174 -0.000001692 0.000008151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052322 RMS 0.000017542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038418 RMS 0.000010095 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= -1.80D-07 DEPred=-2.18D-07 R= 8.26D-01 Trust test= 8.26D-01 RLast= 7.40D-03 DXMaxT set to 3.76D-01 ITU= 0 0 0 1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00127 0.00251 0.00305 0.00619 0.00723 Eigenvalues --- 0.00853 0.00894 0.01219 0.01483 0.01516 Eigenvalues --- 0.01622 0.01660 0.01757 0.01925 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 0.02288 Eigenvalues --- 0.02354 0.02377 0.02472 0.02496 0.02910 Eigenvalues --- 0.03628 0.04008 0.04736 0.04891 0.05079 Eigenvalues --- 0.05390 0.05488 0.05580 0.05647 0.05952 Eigenvalues --- 0.07101 0.07738 0.08527 0.09482 0.13141 Eigenvalues --- 0.15148 0.15746 0.15965 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16008 Eigenvalues --- 0.16017 0.16027 0.16082 0.16154 0.16896 Eigenvalues --- 0.17677 0.18732 0.19325 0.21074 0.22021 Eigenvalues --- 0.22458 0.22813 0.23513 0.23653 0.23952 Eigenvalues --- 0.24175 0.24407 0.24725 0.24929 0.24989 Eigenvalues --- 0.24997 0.25055 0.25271 0.25698 0.25965 Eigenvalues --- 0.26737 0.27018 0.27729 0.28585 0.29943 Eigenvalues --- 0.30817 0.31236 0.32321 0.33130 0.34572 Eigenvalues --- 0.34690 0.34747 0.34853 0.35032 0.35248 Eigenvalues --- 0.35449 0.35632 0.35641 0.35655 0.35734 Eigenvalues --- 0.35789 0.35815 0.35995 0.36107 0.36271 Eigenvalues --- 0.36352 0.38280 0.40854 0.41041 0.41440 Eigenvalues --- 0.42164 0.42685 0.43938 0.45028 0.45595 Eigenvalues --- 0.45795 0.46456 0.46996 0.47278 0.47489 Eigenvalues --- 0.47568 0.48142 0.48559 0.49723 0.50751 Eigenvalues --- 0.51189 0.52907 0.53395 0.54217 0.60829 Eigenvalues --- 0.62827 0.65341 1.29993 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.58160738D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17692 0.41703 -0.34098 -0.23973 -0.17601 RFO-DIIS coefs: 0.08198 0.08573 0.01920 -0.02368 -0.00045 Iteration 1 RMS(Cart)= 0.00095486 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32994 0.00001 0.00030 -0.00017 0.00014 3.33008 R2 3.25316 -0.00003 0.00003 -0.00008 -0.00004 3.25311 R3 2.57876 0.00001 0.00009 -0.00005 0.00004 2.57880 R4 2.56471 0.00002 -0.00032 0.00021 -0.00010 2.56461 R5 2.68217 -0.00003 -0.00017 0.00007 -0.00010 2.68208 R6 1.84174 -0.00000 -0.00004 0.00002 -0.00002 1.84172 R7 2.57246 0.00000 -0.00016 0.00012 -0.00004 2.57241 R8 2.75889 0.00001 -0.00010 0.00009 -0.00000 2.75888 R9 2.54199 -0.00003 0.00022 -0.00019 0.00003 2.54202 R10 2.45225 0.00001 -0.00009 0.00007 -0.00002 2.45223 R11 2.61380 0.00002 0.00002 0.00002 0.00004 2.61384 R12 2.50172 -0.00003 0.00003 -0.00005 -0.00002 2.50170 R13 2.50660 0.00003 -0.00017 0.00016 -0.00001 2.50659 R14 2.56640 0.00003 0.00000 0.00004 0.00004 2.56645 R15 2.18655 0.00002 0.00002 0.00000 0.00002 2.18657 R16 2.97162 -0.00003 0.00010 -0.00010 -0.00000 2.97161 R17 2.93637 -0.00001 0.00000 -0.00000 -0.00000 2.93636 R18 2.91756 -0.00002 0.00008 -0.00013 -0.00005 2.91751 R19 2.90857 -0.00001 0.00001 -0.00003 -0.00002 2.90854 R20 2.85820 -0.00001 -0.00005 0.00002 -0.00003 2.85818 R21 2.06194 0.00001 -0.00005 0.00003 -0.00002 2.06193 R22 2.06019 0.00000 0.00001 -0.00000 0.00000 2.06019 R23 2.05519 0.00000 -0.00001 0.00001 -0.00000 2.05519 R24 2.63765 -0.00002 -0.00007 0.00002 -0.00006 2.63760 R25 2.64395 0.00000 0.00009 -0.00005 0.00004 2.64399 R26 2.05828 0.00000 0.00002 -0.00001 0.00001 2.05830 R27 2.06235 0.00001 -0.00005 0.00004 -0.00000 2.06234 R28 2.06340 0.00001 -0.00002 0.00002 0.00001 2.06341 R29 2.61738 0.00003 -0.00007 0.00007 -0.00000 2.61738 R30 2.63256 -0.00000 -0.00009 0.00005 -0.00004 2.63252 R31 2.04319 0.00000 -0.00001 0.00001 -0.00000 2.04319 R32 2.59425 0.00000 -0.00003 0.00001 -0.00002 2.59423 R33 2.78547 -0.00002 0.00005 -0.00007 -0.00002 2.78545 R34 2.61666 -0.00003 0.00010 -0.00009 0.00001 2.61667 R35 2.04420 -0.00000 0.00001 -0.00001 0.00000 2.04420 R36 2.61474 0.00002 0.00008 -0.00003 0.00005 2.61480 R37 2.04516 -0.00000 0.00003 -0.00003 0.00001 2.04517 R38 2.03882 0.00000 -0.00004 0.00003 -0.00001 2.03881 R39 2.03745 -0.00000 -0.00001 0.00000 -0.00001 2.03745 R40 2.65635 -0.00000 0.00003 -0.00001 0.00002 2.65637 R41 2.65466 -0.00003 0.00008 -0.00008 -0.00000 2.65466 R42 2.03958 0.00000 -0.00004 0.00004 -0.00000 2.03958 R43 2.61828 0.00002 0.00001 0.00002 0.00003 2.61831 R44 2.04570 0.00000 -0.00004 0.00002 -0.00002 2.04568 R45 2.62134 0.00002 -0.00005 0.00005 0.00000 2.62134 R46 2.04358 0.00001 -0.00002 0.00002 0.00000 2.04359 R47 2.65426 -0.00002 0.00003 -0.00004 -0.00001 2.65425 R48 2.04606 -0.00001 -0.00001 -0.00001 -0.00002 2.04604 R49 2.65102 -0.00000 0.00002 -0.00001 0.00001 2.65103 R50 2.04634 -0.00001 0.00000 -0.00002 -0.00002 2.04633 R51 2.69830 0.00001 -0.00005 0.00003 -0.00002 2.69828 A1 1.55928 0.00000 -0.00011 0.00008 -0.00003 1.55925 A2 1.88835 -0.00000 -0.00001 -0.00000 -0.00002 1.88833 A3 2.10579 -0.00002 -0.00002 0.00005 0.00003 2.10582 A4 1.90579 0.00001 -0.00000 -0.00000 -0.00001 1.90578 A5 2.27160 0.00000 0.00002 -0.00004 -0.00003 2.27157 A6 1.96513 -0.00000 0.00001 -0.00001 0.00000 1.96513 A7 1.79813 0.00001 -0.00019 0.00021 0.00002 1.79815 A8 1.79884 -0.00000 -0.00026 0.00024 -0.00002 1.79883 A9 1.87116 0.00001 -0.00008 0.00010 0.00002 1.87117 A10 1.90196 -0.00000 0.00013 -0.00008 0.00005 1.90201 A11 1.92524 -0.00001 0.00023 -0.00024 -0.00001 1.92523 A12 1.92209 -0.00000 -0.00027 0.00021 -0.00006 1.92203 A13 1.90851 0.00000 -0.00001 0.00003 0.00002 1.90853 A14 1.93388 0.00001 -0.00001 -0.00001 -0.00002 1.93386 A15 1.95004 -0.00000 0.00006 -0.00005 0.00001 1.95005 A16 1.98272 -0.00001 -0.00013 0.00011 -0.00002 1.98270 A17 1.85312 0.00001 -0.00016 0.00011 -0.00005 1.85308 A18 1.92271 0.00001 -0.00016 0.00013 -0.00003 1.92268 A19 1.88728 -0.00001 0.00025 -0.00022 0.00003 1.88731 A20 1.86210 -0.00000 0.00018 -0.00011 0.00006 1.86216 A21 1.96101 -0.00001 -0.00007 0.00003 -0.00004 1.96097 A22 1.88631 -0.00001 0.00015 -0.00016 -0.00001 1.88630 A23 1.87159 0.00002 -0.00005 0.00008 0.00003 1.87163 A24 1.89721 0.00002 -0.00015 0.00017 0.00003 1.89723 A25 1.94521 -0.00001 0.00007 -0.00008 -0.00001 1.94520 A26 1.90088 -0.00000 0.00006 -0.00006 -0.00000 1.90088 A27 2.15107 0.00002 0.00012 -0.00004 0.00008 2.15116 A28 2.10937 -0.00001 -0.00005 0.00001 -0.00005 2.10933 A29 2.02270 -0.00001 -0.00007 0.00003 -0.00004 2.02266 A30 1.93464 0.00001 0.00002 0.00001 0.00003 1.93467 A31 1.93258 -0.00000 0.00004 -0.00004 0.00001 1.93259 A32 1.91350 0.00001 -0.00012 0.00010 -0.00002 1.91349 A33 1.89923 -0.00000 0.00005 -0.00005 -0.00000 1.89923 A34 1.89507 -0.00001 0.00002 -0.00004 -0.00002 1.89505 A35 1.88779 -0.00000 -0.00002 0.00001 -0.00000 1.88779 A36 1.97710 -0.00000 0.00002 -0.00003 -0.00001 1.97709 A37 2.10098 -0.00003 0.00007 -0.00010 -0.00003 2.10096 A38 2.20440 0.00003 -0.00010 0.00014 0.00004 2.20444 A39 2.08511 -0.00000 -0.00001 0.00001 -0.00001 2.08511 A40 2.03274 -0.00001 -0.00004 0.00001 -0.00003 2.03271 A41 2.16533 0.00001 0.00005 -0.00002 0.00003 2.16537 A42 2.13610 0.00000 0.00003 -0.00002 0.00001 2.13611 A43 2.06494 0.00001 -0.00004 0.00008 0.00004 2.06498 A44 2.08211 -0.00001 0.00001 -0.00006 -0.00005 2.08206 A45 1.99654 -0.00001 -0.00001 -0.00001 -0.00002 1.99652 A46 2.08321 -0.00001 -0.00001 -0.00000 -0.00002 2.08320 A47 2.20343 0.00002 0.00002 0.00001 0.00003 2.20347 A48 2.04278 -0.00000 0.00008 -0.00005 0.00003 2.04281 A49 2.11293 -0.00001 0.00002 -0.00003 -0.00001 2.11291 A50 2.12748 0.00001 -0.00010 0.00008 -0.00002 2.12746 A51 2.06365 0.00000 0.00007 -0.00004 0.00004 2.06369 A52 2.11861 -0.00001 0.00004 -0.00006 -0.00001 2.11860 A53 2.10092 0.00000 -0.00012 0.00009 -0.00002 2.10089 A54 1.92577 -0.00001 0.00015 -0.00014 0.00001 1.92578 A55 2.14712 -0.00000 -0.00008 0.00002 -0.00005 2.14707 A56 2.21028 0.00001 -0.00007 0.00012 0.00005 2.21033 A57 1.92668 0.00001 0.00009 -0.00003 0.00006 1.92674 A58 2.10215 -0.00002 -0.00008 -0.00001 -0.00009 2.10205 A59 2.25435 0.00000 -0.00000 0.00004 0.00003 2.25438 A60 2.06541 0.00000 0.00010 -0.00005 0.00005 2.06546 A61 2.08197 0.00000 0.00006 -0.00004 0.00003 2.08199 A62 2.13580 -0.00000 -0.00017 0.00009 -0.00008 2.13573 A63 2.12088 0.00002 0.00002 0.00004 0.00006 2.12093 A64 2.09457 -0.00001 -0.00005 0.00002 -0.00003 2.09454 A65 2.06774 -0.00001 0.00003 -0.00006 -0.00002 2.06771 A66 1.99623 -0.00001 0.00031 -0.00031 -0.00001 1.99622 A67 2.12702 0.00001 -0.00019 0.00019 -0.00000 2.12702 A68 2.15993 0.00000 -0.00012 0.00013 0.00001 2.15994 A69 2.11242 0.00001 -0.00001 0.00002 0.00001 2.11243 A70 2.10121 0.00000 0.00006 -0.00002 0.00004 2.10125 A71 2.06954 -0.00001 -0.00004 -0.00001 -0.00005 2.06949 A72 2.11205 0.00001 -0.00001 0.00004 0.00003 2.11208 A73 2.07925 -0.00000 -0.00005 0.00003 -0.00002 2.07923 A74 2.09189 -0.00001 0.00006 -0.00008 -0.00001 2.09187 A75 2.09252 0.00001 -0.00005 0.00004 -0.00001 2.09252 A76 2.09682 -0.00000 0.00003 -0.00003 -0.00001 2.09681 A77 2.09384 -0.00000 0.00003 -0.00001 0.00001 2.09385 A78 2.09265 0.00000 -0.00004 0.00002 -0.00002 2.09263 A79 2.09729 0.00000 0.00003 -0.00001 0.00001 2.09731 A80 2.09324 -0.00000 0.00001 -0.00001 0.00000 2.09324 A81 2.08898 -0.00002 0.00008 -0.00007 0.00001 2.08899 A82 2.09653 0.00001 -0.00006 0.00006 -0.00000 2.09653 A83 2.09767 0.00000 -0.00002 0.00002 -0.00001 2.09766 A84 3.14139 -0.00000 -0.00040 0.00023 -0.00017 3.14122 A85 3.14053 0.00004 0.00008 0.00063 0.00071 3.14124 D1 0.00904 -0.00000 0.00010 -0.00020 -0.00010 0.00894 D2 3.11282 0.00000 -0.00005 0.00007 0.00002 3.11284 D3 -0.00578 0.00000 -0.00015 0.00027 0.00012 -0.00566 D4 3.13257 0.00000 0.00005 0.00009 0.00013 3.13270 D5 -2.77979 0.00001 0.00022 -0.00003 0.00019 -2.77960 D6 -0.69985 0.00001 -0.00007 0.00023 0.00016 -0.69970 D7 1.42684 0.00001 0.00015 0.00001 0.00016 1.42700 D8 -3.14042 -0.00001 0.00026 -0.00027 -0.00001 -3.14043 D9 -0.00351 -0.00001 -0.00015 -0.00002 -0.00017 -0.00368 D10 -1.00490 -0.00000 0.00015 0.00000 0.00016 -1.00475 D11 1.08830 0.00000 0.00002 0.00014 0.00016 1.08846 D12 3.13511 -0.00000 0.00014 0.00003 0.00017 3.13528 D13 2.14247 -0.00001 0.00066 -0.00031 0.00036 2.14283 D14 -2.04751 0.00000 0.00054 -0.00018 0.00036 -2.04715 D15 -0.00070 -0.00000 0.00065 -0.00028 0.00037 -0.00033 D16 -0.00009 0.00001 0.00024 -0.00010 0.00014 0.00005 D17 -3.13676 0.00000 0.00017 -0.00014 0.00003 -3.13673 D18 3.13623 0.00001 -0.00023 0.00019 -0.00004 3.13619 D19 -0.00043 0.00000 -0.00030 0.00015 -0.00015 -0.00058 D20 -0.00965 0.00000 -0.00001 0.00007 0.00006 -0.00959 D21 -3.11076 -0.00000 0.00014 -0.00021 -0.00007 -3.11083 D22 0.00515 0.00000 -0.00011 0.00014 0.00003 0.00519 D23 -3.13419 -0.00000 -0.00000 -0.00004 -0.00004 -3.13423 D24 0.00609 0.00000 0.00002 0.00012 0.00015 0.00624 D25 -3.13850 0.00000 0.00012 -0.00008 0.00004 -3.13846 D26 0.00356 -0.00000 -0.00021 0.00016 -0.00005 0.00351 D27 3.14000 0.00000 -0.00014 0.00021 0.00007 3.14007 D28 -0.00619 0.00000 0.00012 -0.00018 -0.00006 -0.00625 D29 3.13847 0.00000 0.00002 0.00003 0.00004 3.13851 D30 -0.92311 -0.00000 0.00015 0.00003 0.00017 -0.92294 D31 1.26526 0.00000 -0.00013 0.00025 0.00012 1.26538 D32 -2.97692 0.00000 -0.00009 0.00025 0.00016 -2.97676 D33 -2.99005 0.00000 0.00018 -0.00005 0.00013 -2.98992 D34 -0.80167 0.00001 -0.00009 0.00017 0.00008 -0.80159 D35 1.23933 0.00001 -0.00005 0.00017 0.00012 1.23945 D36 1.16420 -0.00001 0.00037 -0.00019 0.00018 1.16439 D37 -2.93061 -0.00000 0.00009 0.00004 0.00013 -2.93048 D38 -0.88961 -0.00000 0.00013 0.00004 0.00017 -0.88944 D39 1.14162 -0.00002 0.00008 -0.00026 -0.00018 1.14144 D40 -0.94524 -0.00000 0.00004 -0.00020 -0.00016 -0.94541 D41 -3.04043 -0.00001 0.00002 -0.00019 -0.00017 -3.04060 D42 -3.09365 -0.00001 -0.00009 -0.00007 -0.00016 -3.09382 D43 1.10267 0.00000 -0.00013 -0.00001 -0.00014 1.10253 D44 -0.99251 -0.00000 -0.00015 0.00000 -0.00015 -0.99266 D45 -0.97983 -0.00001 -0.00028 0.00009 -0.00019 -0.98002 D46 -3.06669 0.00001 -0.00033 0.00015 -0.00017 -3.06686 D47 1.12131 0.00000 -0.00034 0.00017 -0.00018 1.12113 D48 -3.10407 0.00000 -0.00022 0.00008 -0.00014 -3.10421 D49 0.04746 0.00000 -0.00016 0.00005 -0.00011 0.04735 D50 1.12545 -0.00001 -0.00026 0.00009 -0.00017 1.12528 D51 -2.00620 -0.00000 -0.00019 0.00006 -0.00014 -2.00634 D52 -0.99638 -0.00001 0.00009 -0.00018 -0.00009 -0.99647 D53 2.15516 -0.00000 0.00015 -0.00021 -0.00006 2.15510 D54 1.12930 -0.00000 -0.00031 -0.00001 -0.00032 1.12899 D55 -0.98035 -0.00000 -0.00042 0.00007 -0.00034 -0.98069 D56 -3.06196 -0.00000 -0.00035 0.00002 -0.00033 -3.06229 D57 -1.09186 0.00000 -0.00005 -0.00022 -0.00027 -1.09213 D58 3.08168 0.00000 -0.00016 -0.00014 -0.00030 3.08138 D59 1.00006 -0.00000 -0.00009 -0.00020 -0.00029 0.99977 D60 -3.12069 -0.00000 -0.00032 -0.00003 -0.00035 -3.12104 D61 1.05284 0.00000 -0.00042 0.00004 -0.00038 1.05246 D62 -1.02877 -0.00000 -0.00035 -0.00001 -0.00036 -1.02914 D63 1.91997 0.00000 -0.00000 -0.00000 -0.00001 1.91997 D64 -1.26473 0.00001 -0.00017 0.00030 0.00013 -1.26459 D65 -2.16033 -0.00000 -0.00016 0.00012 -0.00004 -2.16037 D66 0.93816 0.00000 -0.00032 0.00043 0.00010 0.93826 D67 -0.11579 -0.00000 0.00015 -0.00013 0.00002 -0.11577 D68 2.98270 0.00000 -0.00001 0.00017 0.00016 2.98286 D69 0.00677 -0.00000 0.00001 -0.00001 -0.00001 0.00676 D70 -3.13521 -0.00000 0.00011 -0.00010 0.00001 -3.13521 D71 3.13887 -0.00000 -0.00005 0.00002 -0.00004 3.13884 D72 -0.00311 -0.00000 0.00005 -0.00007 -0.00002 -0.00313 D73 3.13526 0.00000 -0.00004 0.00005 0.00001 3.13527 D74 0.00279 0.00000 -0.00004 0.00006 0.00002 0.00281 D75 0.00291 0.00000 0.00002 0.00002 0.00004 0.00295 D76 -3.12956 0.00000 0.00002 0.00003 0.00005 -3.12951 D77 -3.14054 0.00000 0.00002 -0.00000 0.00002 -3.14052 D78 0.00155 0.00000 0.00005 -0.00003 0.00001 0.00156 D79 0.00144 0.00000 -0.00008 0.00008 0.00000 0.00144 D80 -3.13966 0.00000 -0.00005 0.00005 -0.00000 -3.13967 D81 -0.00112 -0.00000 -0.00005 0.00001 -0.00004 -0.00116 D82 -3.14018 -0.00000 0.00004 -0.00004 -0.00000 -3.14019 D83 3.13126 -0.00000 -0.00005 -0.00000 -0.00005 3.13121 D84 -0.00780 -0.00000 0.00004 -0.00005 -0.00001 -0.00781 D85 0.00181 -0.00000 0.00018 -0.00029 -0.00011 0.00170 D86 -3.13617 -0.00000 -0.00004 -0.00009 -0.00013 -3.13630 D87 3.14097 -0.00000 0.00007 -0.00010 -0.00003 3.14094 D88 0.00299 -0.00000 -0.00016 0.00011 -0.00005 0.00294 D89 -3.04020 -0.00001 -0.00141 -0.00020 -0.00161 -3.04182 D90 0.10245 -0.00001 -0.00154 -0.00011 -0.00164 0.10081 D91 0.10393 -0.00001 -0.00129 -0.00041 -0.00170 0.10223 D92 -3.03660 -0.00001 -0.00141 -0.00031 -0.00173 -3.03833 D93 -3.14146 0.00000 -0.00010 0.00009 -0.00001 -3.14147 D94 0.00059 -0.00000 0.00005 -0.00005 -0.00000 0.00059 D95 -0.00037 0.00000 -0.00013 0.00012 -0.00001 -0.00037 D96 -3.14150 0.00000 0.00002 -0.00001 0.00000 -3.14149 D97 3.14133 -0.00000 0.00016 -0.00014 0.00003 3.14136 D98 -0.00073 0.00000 0.00002 0.00000 0.00002 -0.00071 D99 -0.00277 -0.00000 0.00008 -0.00009 -0.00001 -0.00278 D100 3.13836 0.00000 -0.00007 0.00005 -0.00002 3.13834 D101 -3.13641 -0.00000 -0.00014 0.00004 -0.00010 -3.13651 D102 0.01166 -0.00000 -0.00021 0.00001 -0.00020 0.01147 D103 0.00413 -0.00000 -0.00002 -0.00005 -0.00007 0.00406 D104 -3.13097 -0.00000 -0.00008 -0.00008 -0.00017 -3.13114 D105 3.13737 0.00000 0.00012 -0.00003 0.00008 3.13746 D106 -0.00287 0.00000 0.00010 -0.00002 0.00007 -0.00280 D107 -0.00319 0.00000 -0.00001 0.00006 0.00006 -0.00314 D108 3.13975 0.00000 -0.00003 0.00007 0.00005 3.13980 D109 -0.00230 0.00000 0.00003 0.00001 0.00005 -0.00226 D110 -3.14049 -0.00000 -0.00000 -0.00001 -0.00001 -3.14050 D111 3.13292 0.00000 0.00010 0.00004 0.00014 3.13306 D112 -0.00527 0.00000 0.00007 0.00002 0.00008 -0.00519 D113 0.00044 -0.00000 0.00002 -0.00003 -0.00002 0.00042 D114 -3.13996 -0.00000 0.00000 -0.00002 -0.00002 -3.13998 D115 3.14067 -0.00000 0.00004 -0.00004 -0.00001 3.14066 D116 0.00027 -0.00000 0.00002 -0.00003 -0.00001 0.00026 D117 -0.00054 -0.00000 -0.00002 0.00002 -0.00000 -0.00054 D118 3.14147 -0.00000 -0.00001 -0.00003 -0.00003 3.14144 D119 3.13765 0.00000 0.00001 0.00004 0.00005 3.13771 D120 -0.00352 -0.00000 0.00002 -0.00000 0.00002 -0.00350 D121 0.00147 0.00000 -0.00000 -0.00001 -0.00001 0.00146 D122 -3.14055 0.00000 -0.00002 0.00004 0.00002 -3.14053 D123 -3.14132 0.00000 0.00001 -0.00002 -0.00001 -3.14132 D124 -0.00014 0.00000 0.00000 0.00002 0.00002 -0.00012 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.006257 0.001800 NO RMS Displacement 0.000955 0.001200 YES Predicted change in Energy=-1.052877D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751246 -1.696039 2.556849 2 9 0 -3.579840 -1.145409 1.751193 3 9 0 -7.060230 -1.208873 -1.395000 4 8 0 -0.920828 0.298786 -1.306234 5 7 0 -2.144032 2.082906 0.704928 6 7 0 1.562366 -1.011161 0.218090 7 7 0 -1.832046 2.806342 -0.405180 8 7 0 -3.454511 3.840102 0.769554 9 7 0 8.717373 0.912480 -1.614610 10 6 0 -1.589507 -0.201464 -0.158621 11 6 0 -0.887722 -1.551923 0.237041 12 6 0 -1.453097 0.830054 0.995429 13 6 0 -3.075255 -0.471899 -0.479535 14 6 0 -0.811501 -2.524604 -0.953345 15 6 0 0.483864 -1.365638 0.846674 16 6 0 -3.992324 -0.927966 0.468684 17 6 0 -3.577347 -0.277576 -1.770942 18 6 0 2.669233 -0.964834 1.046281 19 6 0 -5.326484 -1.182911 0.197752 20 6 0 -4.909954 -0.518610 -2.097591 21 6 0 -3.112605 2.718113 1.388954 22 6 0 2.415036 -1.304555 2.351876 23 6 0 -5.757641 -0.967522 -1.100344 24 6 0 3.974340 -0.569370 0.486837 25 6 0 -2.647382 3.846046 -0.322672 26 6 0 5.149656 -0.620524 1.256240 27 6 0 4.063625 -0.127602 -0.843684 28 6 0 6.370296 -0.240693 0.721902 29 6 0 5.280215 0.254194 -1.389880 30 6 0 6.444638 0.201178 -0.609279 31 6 0 7.699966 0.593962 -1.164864 32 1 0 -1.513879 -2.005680 1.006835 33 1 0 -0.396016 1.052828 1.142071 34 1 0 -1.864135 0.443414 1.925131 35 1 0 -0.177388 -2.122607 -1.742435 36 1 0 -1.805574 -2.713194 -1.362354 37 1 0 -0.393238 -3.477395 -0.622421 38 1 0 -1.100448 1.254522 -1.370613 39 1 0 -2.897829 0.064315 -2.539308 40 1 0 -5.995916 -1.534130 0.971496 41 1 0 -5.280821 -0.363999 -3.102496 42 1 0 -3.525642 2.340149 2.311210 43 1 0 3.092735 -1.344289 3.189489 44 1 0 -2.654106 4.625591 -1.069097 45 1 0 5.118220 -0.965235 2.281937 46 1 0 3.166312 -0.085634 -1.445795 47 1 0 7.266743 -0.286828 1.327321 48 1 0 5.333036 0.593995 -2.416697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439659 0.000000 3 F 8.767758 4.692086 0.000000 4 O 4.658172 4.301616 6.322434 0.000000 5 N 5.108098 3.684865 6.278097 2.953657 0.000000 6 N 2.568417 5.367560 8.774412 3.194648 4.852592 7 N 5.976491 4.829189 6.666003 2.816035 1.361262 8 N 7.178556 5.082779 6.571046 4.823833 2.193005 9 N 9.362939 12.914526 15.921091 9.662642 11.167824 10 C 3.884154 2.915450 5.698448 1.419294 2.504309 11 C 2.844028 3.115351 6.393833 2.409961 3.874173 12 C 3.698419 2.999445 6.427388 2.421406 1.459939 13 C 5.035896 2.384192 4.154664 2.432887 2.966000 14 C 3.930669 4.108577 6.401001 2.847457 5.074905 15 C 1.762202 4.168974 7.871660 3.062430 4.338017 16 C 5.239449 1.364645 3.600593 3.753577 3.540811 17 C 6.283194 3.627476 3.624793 2.757760 3.708935 18 C 2.548559 6.291297 10.034035 4.474326 5.707256 19 C 6.539682 2.337810 2.354444 4.885407 4.588114 20 C 7.422893 4.120100 2.365118 4.148194 4.719356 21 C 5.981476 3.908494 6.225380 4.233328 1.345181 22 C 1.721474 6.026996 10.189647 5.203889 5.913750 23 C 7.501427 3.592454 1.357133 5.004067 5.061846 24 C 3.992827 7.680888 11.212136 5.285023 6.672077 25 C 7.110346 5.484981 6.795242 4.065888 2.101901 26 C 4.711086 8.759257 12.508259 6.652983 7.798100 27 C 4.999548 8.135839 11.189873 5.023996 6.769014 28 C 6.087593 10.044060 13.630762 7.587151 8.825711 29 C 6.315983 9.503989 12.426873 6.201767 7.927916 30 C 6.785169 10.386302 13.600995 7.399011 8.890067 31 C 8.208530 11.779763 14.871670 8.627004 10.130024 32 H 2.762103 2.358459 6.096369 3.318518 4.147864 33 H 3.297586 3.916632 7.480893 2.614996 2.075504 34 H 3.437520 2.344836 6.383786 3.369342 2.062806 35 H 4.419068 4.973634 6.951916 2.570237 5.248202 36 H 4.788746 3.911540 5.465844 3.139736 5.233621 37 H 3.819794 4.607237 7.084621 3.873692 5.978635 38 H 5.249718 4.653249 6.448869 0.974598 2.466406 39 H 6.510408 4.509653 4.500670 2.341791 3.894610 40 H 6.932802 2.568356 2.615121 5.856974 5.290653 41 H 8.377848 5.202138 2.606847 4.761868 5.506657 42 H 5.885824 3.530676 6.230960 4.902869 2.134282 43 H 2.450823 6.828726 11.140852 6.246592 6.733679 44 H 8.044061 6.489643 7.318546 4.667091 3.142068 45 H 4.436227 8.716099 12.723752 7.137424 8.032336 46 H 4.944402 7.540187 10.288169 4.107551 6.126005 47 H 6.778592 10.888764 14.612438 8.620607 9.724490 48 H 7.139553 9.991806 12.565319 6.358545 8.238201 6 7 8 9 10 6 N 0.000000 7 N 5.146244 0.000000 8 N 7.000565 2.254119 0.000000 9 N 7.632386 10.786088 12.744017 0.000000 10 C 3.275946 3.027625 4.546868 10.468646 0.000000 11 C 2.509126 4.505404 5.995491 10.087604 1.572511 12 C 3.617643 2.451739 3.621749 10.500360 1.553856 13 C 4.720700 3.506844 4.505264 11.927740 1.543881 14 C 3.049265 5.455363 7.103757 10.151368 2.575628 15 C 1.297666 4.933153 6.528130 8.890355 2.581625 16 C 5.560962 4.401760 4.807727 13.010141 2.587441 17 C 5.559770 3.797622 4.839885 12.353170 2.560640 18 C 1.383185 6.048969 7.788725 6.869109 4.491257 19 C 6.891021 5.337486 5.390909 14.314512 3.880108 20 C 6.891728 4.836639 5.416383 13.710775 3.858180 21 C 6.093747 2.206022 1.326430 12.338156 3.638509 22 C 2.316499 6.522158 7.963845 7.769666 4.853429 23 C 7.437921 5.489590 5.649263 14.605647 4.341317 24 C 2.466784 6.775341 8.643564 5.395214 5.613231 25 C 6.450338 1.323845 1.358105 11.808157 4.186687 26 C 3.754864 7.952854 9.703903 4.829130 6.898823 27 C 2.857331 6.599943 8.652605 4.830473 5.694969 28 C 4.895267 8.822310 10.638702 3.506832 8.008453 29 C 4.243712 7.620194 9.685935 3.506837 6.994048 30 C 5.098126 8.679403 10.636545 2.584950 8.056842 31 C 6.493005 9.814836 11.777171 1.157084 9.377608 32 H 3.327833 5.024995 6.164051 10.957471 2.149234 33 H 2.991496 2.744263 4.154763 9.522230 2.165518 34 H 4.095203 3.318856 3.924556 11.167726 2.198480 35 H 2.847054 5.368490 7.252829 9.399196 2.862400 36 H 4.091178 5.601978 7.085881 11.132905 2.793644 37 H 3.257784 6.450016 8.053244 10.161628 3.518223 38 H 3.840296 1.968614 4.099653 9.826807 1.956527 39 H 5.352871 3.634434 5.051241 11.682782 2.729471 40 H 7.613720 6.170311 5.948267 15.137857 4.740211 41 H 7.633762 5.405610 6.000220 14.134803 4.724258 42 H 6.442069 3.234869 2.152120 12.936063 4.038376 43 H 3.358901 7.375829 8.694850 7.733624 5.868499 44 H 7.156009 2.103862 2.153666 11.974779 5.026211 45 H 4.111651 8.351741 9.943353 5.626971 7.178668 46 H 2.489530 5.867708 8.009649 5.642607 4.928291 47 H 5.856191 9.765102 11.501649 3.492511 8.980449 48 H 4.872021 7.763961 9.894968 3.492637 7.324839 11 12 13 14 15 11 C 0.000000 12 C 2.562931 0.000000 13 C 2.542682 2.549901 0.000000 14 C 1.539135 3.932314 3.092358 0.000000 15 C 1.512483 2.931725 3.901914 2.502248 0.000000 16 C 3.175144 3.133013 1.395755 3.832630 4.513391 17 C 3.590270 3.659521 1.399139 3.656159 4.952699 18 C 3.694790 4.496422 5.964079 4.306611 2.230767 19 C 4.454248 4.437504 2.456072 4.848735 5.849328 20 C 4.764094 4.830686 2.446714 4.704320 6.203179 21 C 4.950779 2.544326 3.697137 6.186075 5.468609 22 C 3.929622 4.621575 6.233258 4.777400 2.449243 23 C 5.083919 5.113966 2.797542 5.187524 6.550249 24 C 4.966634 5.627977 7.116190 5.366688 3.598186 25 C 5.705064 3.501417 4.341927 6.659834 6.191424 26 C 6.193239 6.765245 8.407387 6.636504 4.742631 27 C 5.264266 5.893527 7.156448 5.433646 4.147859 28 C 7.391430 7.901062 9.524460 7.720163 5.994259 29 C 6.629659 7.166505 8.436220 6.709791 5.534529 30 C 7.586377 8.083612 9.544539 7.758855 6.332893 31 C 8.962061 9.407506 10.849476 9.067264 7.743284 32 H 1.091124 2.836408 2.645690 2.145909 2.103874 33 H 2.800997 1.090207 3.483205 4.166703 2.590449 34 H 2.790054 1.087561 2.843770 4.266473 3.154179 35 H 2.179123 4.223925 3.566145 1.089203 2.777362 36 H 2.179236 4.270596 2.723025 1.091346 3.455031 37 H 2.165786 4.721743 4.030712 1.091909 2.717916 38 H 3.241286 2.429545 2.770273 3.813056 3.780429 39 H 3.789574 3.894608 2.135807 3.683822 4.994546 40 H 5.160754 5.121244 3.429881 5.618203 6.483172 41 H 5.644731 5.733256 3.428715 5.409426 7.059095 42 H 5.138971 2.882206 3.987320 6.456756 5.652775 43 H 4.960252 5.496021 7.229585 5.813715 3.506486 44 H 6.556508 4.484506 5.148723 7.384706 7.029357 45 H 6.371588 6.932558 8.660377 6.932552 4.868013 46 H 4.627865 5.304432 6.327718 4.691917 3.753578 47 H 8.323729 8.797339 10.500281 8.687181 6.884932 48 H 7.095430 7.599337 8.694141 7.044317 6.164756 16 17 18 19 20 16 C 0.000000 17 C 2.368784 0.000000 18 C 6.686653 6.886859 0.000000 19 C 1.385057 2.784756 8.043572 0.000000 20 C 2.755973 1.393068 8.217489 2.425570 0.000000 21 C 3.861955 4.378937 6.863758 4.640928 5.085552 22 C 6.688984 7.345813 1.372809 8.036553 8.606448 23 C 2.362151 2.383152 8.695988 1.384681 1.383690 24 C 7.974751 7.887375 1.473999 9.325520 9.252704 25 C 5.022579 4.468398 7.299658 5.721786 5.226834 26 C 9.180989 9.243486 2.512992 10.544486 10.604449 27 C 8.201293 7.698490 2.493442 9.506441 9.069195 28 C 10.388472 10.255302 3.785164 11.746368 11.630598 29 C 9.530569 8.881688 3.773346 10.820717 10.243907 30 C 10.553064 10.100438 4.284174 11.879660 11.474316 31 C 11.903546 11.327166 5.712030 13.217504 12.693222 32 H 2.755679 3.867853 4.310841 3.983406 4.835511 33 H 4.160580 4.514032 3.670952 5.495433 5.774120 34 H 2.920806 4.137134 4.827729 4.197217 5.136614 35 H 4.568365 3.868420 4.149774 5.582163 5.009604 36 H 3.364761 3.039466 5.374215 4.143972 3.872202 37 H 4.543514 4.657949 4.298402 5.502205 5.597433 38 H 4.063153 2.939833 4.997741 5.124473 4.264368 39 H 3.351202 1.081212 6.701327 3.865932 2.140925 40 H 2.152820 3.866442 8.684152 1.081746 3.410262 41 H 3.838178 2.163869 8.987587 3.400637 1.082257 42 H 3.780644 4.849652 7.134384 4.485721 5.433815 43 H 7.600932 8.380558 2.217360 8.936430 9.626941 44 H 5.915876 5.038453 8.004100 6.518068 5.710469 45 H 9.289310 9.618294 2.743061 10.652842 10.951896 46 H 7.457938 6.754221 2.688963 8.719682 8.114086 47 H 11.309947 11.278014 4.655725 12.675498 12.651312 48 H 9.879481 8.976166 4.638751 11.118368 10.308180 21 22 23 24 25 21 C 0.000000 22 C 6.903904 0.000000 23 C 5.174624 8.878292 0.000000 24 C 7.864232 2.539743 9.868593 0.000000 25 C 2.101982 7.701297 5.783505 7.999900 0.000000 26 C 8.912298 3.024311 11.164364 1.405691 9.123432 27 C 8.036233 3.783473 9.860457 1.404783 7.816582 28 C 9.956148 4.408253 12.285590 2.429792 9.955455 29 C 9.177812 4.963838 11.109036 2.430151 8.768531 30 C 10.083094 5.222390 12.267951 2.810265 9.799594 31 C 11.311308 6.625882 13.548047 4.238130 10.879014 32 H 5.001616 4.211542 4.850514 5.696836 6.106973 33 H 3.195932 3.863017 6.152826 4.707533 3.875073 34 H 2.649607 4.642070 5.128706 6.097722 4.152589 35 H 6.469441 4.914596 5.734608 4.961758 6.613730 36 H 6.227128 5.795975 4.328377 6.436062 6.694267 37 H 7.058676 4.631855 5.941775 5.363096 7.668364 38 H 3.715654 5.724022 5.167202 5.703523 3.194868 39 H 4.745526 7.350104 3.363604 7.535637 4.390637 40 H 5.154544 8.526562 2.161097 10.028542 6.467909 41 H 5.862909 9.479506 2.144810 9.928922 5.690949 42 H 1.078894 6.969733 5.249877 8.248840 3.158544 43 H 7.632252 1.078170 9.842448 2.946533 8.498459 44 H 3.144950 8.518562 6.396548 8.564161 1.079299 45 H 9.061508 2.725294 11.389652 2.165076 9.499315 46 H 7.437849 4.058631 8.974074 2.149878 7.107641 47 H 10.805754 5.062068 13.266178 3.409716 10.867060 48 H 9.503879 5.904109 11.277156 3.410276 8.868362 26 27 28 29 30 26 C 0.000000 27 C 2.414978 0.000000 28 C 1.385551 2.790085 0.000000 29 C 2.790006 1.387152 2.427512 0.000000 30 C 2.415023 2.415008 1.404571 1.402865 0.000000 31 C 3.720323 3.721127 2.454498 2.453828 1.427867 32 H 6.810548 6.169292 8.084342 7.550563 8.415465 33 H 5.793757 5.022453 6.901646 6.266434 7.112459 34 H 7.125492 6.567399 8.349947 7.878251 8.690087 35 H 6.294895 4.772211 7.244772 5.963129 7.108815 36 H 7.720851 6.434424 8.792169 7.682093 8.782180 37 H 6.512661 5.579758 7.617666 6.833873 7.764575 38 H 7.034199 5.371738 7.901031 6.458629 7.656206 39 H 8.923968 7.167554 9.829886 8.260608 9.540725 40 H 11.186578 10.318312 12.436175 11.658702 12.660076 41 H 11.307486 9.616486 12.263350 10.716842 12.000915 42 H 9.227098 8.581383 10.349697 9.777136 10.607117 43 H 2.914140 4.323129 4.248449 5.320794 5.296637 44 H 9.686466 8.232349 10.408084 9.064517 10.127883 45 H 1.082529 3.403426 2.127526 3.872402 3.388073 46 H 3.394223 1.081420 3.871493 2.141773 3.395503 47 H 2.144402 3.872800 1.082718 3.409132 2.159728 48 H 3.872874 2.146271 3.409313 1.082870 2.157945 31 32 33 34 35 31 C 0.000000 32 H 9.816790 0.000000 33 H 8.430743 3.259199 0.000000 34 H 10.052003 2.638941 1.771988 0.000000 35 H 8.352607 3.059145 4.295528 4.783369 0.000000 36 H 10.066359 2.489723 4.737290 4.557978 1.773202 37 H 9.075800 2.465007 4.861724 4.901663 1.771008 38 H 8.827568 4.056119 2.617343 3.478942 3.520695 39 H 10.699668 4.333051 4.559471 4.598201 3.580284 40 H 14.023908 4.506912 6.170926 4.678858 6.447247 41 H 13.159519 5.811331 6.624581 6.132103 5.566642 42 H 11.880511 4.963347 3.580313 2.550934 6.896306 43 H 6.629011 5.140264 4.702071 5.418952 5.968531 44 H 11.111706 7.041546 4.769997 5.203850 7.219813 45 H 4.580060 6.833239 5.981527 7.131962 6.751188 46 H 4.592906 5.621936 4.547893 6.078522 3.926524 47 H 2.678519 8.953016 7.781187 9.179518 8.258848 48 H 2.677582 8.084500 6.759985 8.406748 6.180561 36 37 38 39 40 36 H 0.000000 37 H 1.768106 0.000000 38 H 4.029893 4.842621 0.000000 39 H 3.208239 4.742482 2.452146 0.000000 40 H 4.939232 6.140590 6.101447 4.947617 0.000000 41 H 4.541382 6.303370 4.805679 2.485816 4.298602 42 H 6.479968 7.229244 4.540482 5.394543 4.786138 43 H 6.825439 5.588633 6.717971 8.407743 9.357302 44 H 7.393495 8.424335 3.724094 4.798559 7.298895 45 H 8.017178 6.717322 7.545878 9.410708 11.205574 46 H 5.624117 4.985217 4.472909 6.163771 9.585815 47 H 9.768753 8.523879 8.925496 10.880839 13.325933 48 H 7.937814 7.251611 6.551359 8.248802 12.014738 41 42 43 44 45 41 H 0.000000 42 H 6.300895 0.000000 43 H 10.519814 7.625573 0.000000 44 H 5.994193 4.172445 9.316716 0.000000 45 H 11.725769 9.254337 2.251648 10.143757 0.000000 46 H 8.612561 8.048712 4.803695 7.497654 4.298794 47 H 13.306788 11.150991 4.691293 11.326867 2.446973 48 H 10.679047 10.192072 6.340759 9.047886 4.955251 46 47 48 46 H 0.000000 47 H 4.954208 0.000000 48 H 2.469664 4.304968 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2702007 0.0615834 0.0586293 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 3072.8853301513 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-24775.chk" B after Tr= -0.000012 -0.000056 0.000013 Rot= 1.000000 -0.000032 -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= 42525675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2300. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1640 721. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2300. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3171 593. Error on total polarization charges = 0.02259 SCF Done: E(RB3LYP) = -1795.82579843 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000014861 -0.000005499 -0.000018566 2 9 -0.000000718 -0.000003284 0.000001723 3 9 -0.000050515 -0.000005573 -0.000009917 4 8 -0.000022455 0.000002156 -0.000006300 5 7 -0.000025337 0.000060670 0.000045487 6 7 0.000001526 0.000007591 0.000004566 7 7 -0.000012818 0.000009618 -0.000002293 8 7 -0.000017304 0.000011697 -0.000006162 9 7 -0.000009723 0.000004995 -0.000001680 10 6 0.000004411 -0.000044294 0.000019672 11 6 -0.000000132 0.000038923 0.000000680 12 6 -0.000004198 -0.000017309 -0.000026943 13 6 0.000010418 0.000002411 -0.000002923 14 6 -0.000002501 0.000006963 0.000018291 15 6 -0.000011758 0.000000623 -0.000007771 16 6 0.000028909 0.000003019 -0.000006396 17 6 0.000013630 0.000004587 0.000010140 18 6 0.000036475 0.000013683 -0.000002460 19 6 -0.000056011 -0.000000177 -0.000036308 20 6 -0.000023182 -0.000003132 -0.000008026 21 6 0.000033614 -0.000053144 -0.000002112 22 6 -0.000023205 -0.000010407 -0.000002412 23 6 0.000075381 0.000001968 0.000048116 24 6 -0.000022186 -0.000010582 -0.000014403 25 6 0.000034625 -0.000009126 -0.000017911 26 6 -0.000008797 0.000011201 -0.000014691 27 6 -0.000005093 -0.000022205 0.000041680 28 6 -0.000007188 0.000004474 -0.000026329 29 6 0.000010634 0.000004688 -0.000000844 30 6 0.000004929 0.000002990 0.000007422 31 6 0.000022734 -0.000002959 -0.000005945 32 1 0.000001990 -0.000017364 0.000005449 33 1 -0.000000789 0.000010767 0.000008108 34 1 0.000004590 -0.000007994 0.000002212 35 1 -0.000001807 -0.000000877 -0.000001874 36 1 -0.000010420 0.000001930 -0.000007486 37 1 0.000004418 -0.000006481 -0.000009461 38 1 0.000011340 0.000011453 0.000004556 39 1 -0.000003334 0.000001455 -0.000003080 40 1 0.000007767 -0.000000795 0.000003345 41 1 0.000006909 0.000004222 0.000005235 42 1 -0.000000587 -0.000005952 0.000009357 43 1 -0.000001756 -0.000005373 0.000000151 44 1 -0.000003833 0.000006345 0.000005416 45 1 0.000002239 -0.000000138 0.000007293 46 1 -0.000004659 0.000003886 -0.000007625 47 1 -0.000001640 -0.000000351 -0.000002537 48 1 0.000000545 0.000000700 0.000003555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075381 RMS 0.000017808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051680 RMS 0.000009101 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= -1.19D-07 DEPred=-1.05D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 3.79D-03 DXMaxT set to 3.76D-01 ITU= 0 0 0 0 1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00106 0.00250 0.00318 0.00510 0.00650 Eigenvalues --- 0.00807 0.00885 0.01218 0.01452 0.01487 Eigenvalues --- 0.01616 0.01731 0.01758 0.02003 0.02034 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 0.02299 Eigenvalues --- 0.02361 0.02470 0.02477 0.02863 0.02939 Eigenvalues --- 0.03630 0.04633 0.04795 0.05085 0.05401 Eigenvalues --- 0.05495 0.05554 0.05651 0.05937 0.06096 Eigenvalues --- 0.07128 0.07778 0.08714 0.09476 0.12974 Eigenvalues --- 0.15011 0.15769 0.15976 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16012 Eigenvalues --- 0.16022 0.16040 0.16088 0.16169 0.17230 Eigenvalues --- 0.17639 0.18895 0.19396 0.21889 0.22021 Eigenvalues --- 0.22553 0.22868 0.23567 0.23752 0.23968 Eigenvalues --- 0.24401 0.24472 0.24641 0.24914 0.24992 Eigenvalues --- 0.25000 0.25214 0.25394 0.25736 0.26178 Eigenvalues --- 0.26499 0.27011 0.28309 0.28667 0.29842 Eigenvalues --- 0.30985 0.31193 0.31940 0.33242 0.34572 Eigenvalues --- 0.34700 0.34773 0.34860 0.35015 0.35242 Eigenvalues --- 0.35374 0.35629 0.35638 0.35674 0.35766 Eigenvalues --- 0.35785 0.35827 0.35873 0.36110 0.36244 Eigenvalues --- 0.36364 0.38487 0.40954 0.41434 0.42031 Eigenvalues --- 0.42579 0.42914 0.44113 0.45091 0.45450 Eigenvalues --- 0.46160 0.46449 0.47022 0.47345 0.47464 Eigenvalues --- 0.47691 0.48152 0.48544 0.49104 0.50685 Eigenvalues --- 0.51413 0.52944 0.54095 0.55647 0.61239 Eigenvalues --- 0.63497 0.66121 1.31254 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.38799727D-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: 2.21638 -0.77409 0.08648 -0.50544 -0.13206 RFO-DIIS coefs: 0.10872 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00219725 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000377 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 3.33008 -0.00001 0.00044 -0.00023 0.00021 3.33029 R2 3.25311 -0.00002 -0.00004 -0.00005 -0.00008 3.25303 R3 2.57880 0.00000 0.00013 -0.00007 0.00007 2.57887 R4 2.56461 0.00005 -0.00040 0.00025 -0.00015 2.56446 R5 2.68208 0.00000 -0.00028 0.00014 -0.00014 2.68194 R6 1.84172 0.00001 -0.00006 0.00004 -0.00002 1.84171 R7 2.57241 0.00001 -0.00014 0.00006 -0.00008 2.57234 R8 2.75888 0.00002 -0.00006 0.00008 0.00002 2.75890 R9 2.54202 -0.00005 0.00019 -0.00015 0.00004 2.54206 R10 2.45223 0.00001 -0.00010 0.00007 -0.00004 2.45220 R11 2.61384 0.00001 0.00009 -0.00001 0.00008 2.61392 R12 2.50170 -0.00002 -0.00000 -0.00003 -0.00003 2.50167 R13 2.50659 0.00003 -0.00010 0.00009 -0.00001 2.50658 R14 2.56645 0.00002 0.00006 0.00001 0.00007 2.56652 R15 2.18657 -0.00001 0.00005 -0.00002 0.00004 2.18661 R16 2.97161 -0.00002 0.00011 -0.00013 -0.00002 2.97160 R17 2.93636 -0.00000 -0.00000 0.00000 0.00000 2.93636 R18 2.91751 -0.00001 -0.00012 0.00005 -0.00008 2.91743 R19 2.90854 -0.00001 -0.00005 0.00001 -0.00004 2.90850 R20 2.85818 -0.00001 -0.00004 -0.00000 -0.00005 2.85813 R21 2.06193 0.00001 -0.00005 0.00003 -0.00002 2.06191 R22 2.06019 0.00000 0.00000 0.00001 0.00001 2.06020 R23 2.05519 0.00000 0.00000 -0.00000 -0.00000 2.05519 R24 2.63760 -0.00000 -0.00017 0.00008 -0.00009 2.63750 R25 2.64399 -0.00000 0.00012 -0.00005 0.00007 2.64406 R26 2.05830 -0.00000 0.00003 -0.00001 0.00002 2.05831 R27 2.06234 0.00001 -0.00003 0.00003 0.00000 2.06234 R28 2.06341 0.00001 0.00000 0.00001 0.00001 2.06342 R29 2.61738 0.00003 -0.00006 0.00006 0.00001 2.61739 R30 2.63252 0.00001 -0.00013 0.00007 -0.00006 2.63246 R31 2.04319 0.00000 0.00000 -0.00000 -0.00000 2.04319 R32 2.59423 0.00000 -0.00005 0.00003 -0.00002 2.59421 R33 2.78545 -0.00002 0.00001 -0.00004 -0.00003 2.78542 R34 2.61667 -0.00004 0.00009 -0.00010 -0.00001 2.61666 R35 2.04420 -0.00000 0.00001 -0.00001 0.00000 2.04421 R36 2.61480 0.00000 0.00015 -0.00007 0.00009 2.61488 R37 2.04517 -0.00001 0.00003 -0.00002 0.00001 2.04518 R38 2.03881 0.00001 -0.00003 0.00002 -0.00001 2.03881 R39 2.03745 0.00000 -0.00002 0.00001 -0.00001 2.03743 R40 2.65637 -0.00001 0.00004 -0.00001 0.00003 2.65640 R41 2.65466 -0.00003 0.00004 -0.00006 -0.00001 2.65465 R42 2.03958 0.00000 -0.00002 0.00001 -0.00001 2.03957 R43 2.61831 0.00001 0.00005 -0.00001 0.00004 2.61835 R44 2.04568 0.00001 -0.00006 0.00004 -0.00003 2.04566 R45 2.62134 0.00002 -0.00003 0.00004 0.00001 2.62134 R46 2.04359 0.00001 -0.00000 0.00001 0.00001 2.04360 R47 2.65425 -0.00002 0.00001 -0.00002 -0.00002 2.65424 R48 2.04604 -0.00000 -0.00003 0.00000 -0.00002 2.04602 R49 2.65103 -0.00001 0.00003 -0.00002 0.00001 2.65105 R50 2.04633 -0.00000 -0.00002 -0.00000 -0.00003 2.04630 R51 2.69828 0.00001 -0.00006 0.00003 -0.00003 2.69825 A1 1.55925 0.00001 -0.00012 0.00007 -0.00005 1.55920 A2 1.88833 0.00001 -0.00003 0.00001 -0.00002 1.88831 A3 2.10582 -0.00002 0.00011 -0.00005 0.00007 2.10589 A4 1.90578 0.00002 -0.00009 0.00008 -0.00000 1.90578 A5 2.27157 0.00000 -0.00003 -0.00004 -0.00007 2.27151 A6 1.96513 0.00000 0.00003 -0.00001 0.00002 1.96515 A7 1.79815 0.00000 0.00006 -0.00003 0.00003 1.79818 A8 1.79883 0.00000 -0.00008 0.00004 -0.00004 1.79879 A9 1.87117 0.00000 0.00010 -0.00006 0.00003 1.87121 A10 1.90201 -0.00001 0.00027 -0.00018 0.00009 1.90210 A11 1.92523 -0.00000 0.00003 -0.00002 0.00001 1.92524 A12 1.92203 0.00000 -0.00017 0.00009 -0.00008 1.92195 A13 1.90853 -0.00000 -0.00010 0.00010 0.00000 1.90853 A14 1.93386 0.00000 -0.00012 0.00007 -0.00005 1.93381 A15 1.95005 -0.00001 0.00000 -0.00001 -0.00001 1.95004 A16 1.98270 -0.00000 -0.00000 -0.00002 -0.00002 1.98268 A17 1.85308 0.00001 -0.00022 0.00017 -0.00005 1.85303 A18 1.92268 0.00001 -0.00014 0.00011 -0.00003 1.92265 A19 1.88731 -0.00001 0.00015 -0.00014 0.00001 1.88732 A20 1.86216 -0.00001 0.00023 -0.00013 0.00009 1.86225 A21 1.96097 0.00000 -0.00012 0.00008 -0.00004 1.96093 A22 1.88630 -0.00002 0.00010 -0.00011 -0.00001 1.88629 A23 1.87163 0.00001 0.00003 -0.00001 0.00003 1.87165 A24 1.89723 0.00001 -0.00006 0.00013 0.00007 1.89731 A25 1.94520 -0.00001 0.00001 -0.00005 -0.00004 1.94515 A26 1.90088 -0.00000 0.00005 -0.00006 -0.00001 1.90087 A27 2.15116 0.00000 0.00017 -0.00006 0.00011 2.15127 A28 2.10933 0.00000 -0.00010 0.00005 -0.00005 2.10928 A29 2.02266 -0.00001 -0.00007 0.00000 -0.00006 2.02260 A30 1.93467 0.00000 0.00004 0.00002 0.00006 1.93473 A31 1.93259 -0.00000 0.00003 -0.00003 0.00000 1.93259 A32 1.91349 0.00001 -0.00011 0.00010 -0.00001 1.91347 A33 1.89923 -0.00000 0.00004 -0.00005 -0.00001 1.89922 A34 1.89505 -0.00001 0.00000 -0.00004 -0.00004 1.89502 A35 1.88779 -0.00000 -0.00001 0.00000 -0.00001 1.88778 A36 1.97709 -0.00000 -0.00002 -0.00000 -0.00002 1.97707 A37 2.10096 -0.00002 0.00001 -0.00006 -0.00006 2.10090 A38 2.20444 0.00003 0.00001 0.00007 0.00008 2.20452 A39 2.08511 0.00000 -0.00005 0.00003 -0.00002 2.08509 A40 2.03271 -0.00000 -0.00002 -0.00002 -0.00004 2.03267 A41 2.16537 0.00000 0.00007 -0.00001 0.00006 2.16543 A42 2.13611 -0.00000 0.00002 -0.00000 0.00002 2.13612 A43 2.06498 0.00001 0.00003 0.00004 0.00008 2.06506 A44 2.08206 -0.00000 -0.00005 -0.00004 -0.00009 2.08197 A45 1.99652 -0.00001 -0.00003 -0.00002 -0.00005 1.99647 A46 2.08320 -0.00001 -0.00004 0.00001 -0.00003 2.08317 A47 2.20347 0.00002 0.00008 0.00000 0.00008 2.20355 A48 2.04281 -0.00000 0.00011 -0.00006 0.00004 2.04286 A49 2.11291 -0.00001 -0.00000 -0.00002 -0.00003 2.11288 A50 2.12746 0.00001 -0.00010 0.00008 -0.00002 2.12745 A51 2.06369 0.00000 0.00011 -0.00005 0.00006 2.06375 A52 2.11860 -0.00001 0.00001 -0.00004 -0.00003 2.11857 A53 2.10089 0.00001 -0.00013 0.00010 -0.00003 2.10086 A54 1.92578 -0.00001 0.00008 -0.00007 0.00001 1.92579 A55 2.14707 0.00000 -0.00015 0.00006 -0.00008 2.14698 A56 2.21033 0.00001 0.00007 0.00000 0.00007 2.21040 A57 1.92674 0.00000 0.00014 -0.00004 0.00010 1.92684 A58 2.10205 -0.00001 -0.00020 0.00003 -0.00016 2.10189 A59 2.25438 0.00000 0.00005 0.00001 0.00006 2.25445 A60 2.06546 -0.00000 0.00015 -0.00007 0.00008 2.06554 A61 2.08199 -0.00000 0.00009 -0.00005 0.00004 2.08203 A62 2.13573 0.00001 -0.00024 0.00012 -0.00012 2.13561 A63 2.12093 0.00001 0.00012 -0.00001 0.00011 2.12104 A64 2.09454 -0.00000 -0.00010 0.00005 -0.00005 2.09449 A65 2.06771 -0.00001 -0.00002 -0.00004 -0.00006 2.06766 A66 1.99622 -0.00001 0.00003 -0.00003 0.00000 1.99623 A67 2.12702 0.00001 -0.00005 0.00004 -0.00000 2.12701 A68 2.15994 0.00000 0.00002 -0.00002 0.00000 2.15994 A69 2.11243 0.00001 0.00001 0.00001 0.00002 2.11245 A70 2.10125 -0.00000 0.00010 -0.00002 0.00008 2.10133 A71 2.06949 -0.00001 -0.00011 0.00000 -0.00010 2.06939 A72 2.11208 0.00001 0.00004 0.00002 0.00006 2.11214 A73 2.07923 -0.00000 -0.00007 0.00005 -0.00003 2.07920 A74 2.09187 -0.00001 0.00004 -0.00007 -0.00003 2.09184 A75 2.09252 0.00001 -0.00005 0.00005 -0.00000 2.09252 A76 2.09681 -0.00001 0.00002 -0.00004 -0.00002 2.09679 A77 2.09385 -0.00000 0.00003 -0.00001 0.00002 2.09388 A78 2.09263 0.00001 -0.00005 0.00002 -0.00002 2.09261 A79 2.09731 -0.00000 0.00004 -0.00002 0.00002 2.09733 A80 2.09324 -0.00000 0.00000 -0.00000 0.00000 2.09324 A81 2.08899 -0.00002 0.00007 -0.00007 -0.00000 2.08899 A82 2.09653 0.00001 -0.00004 0.00005 0.00000 2.09653 A83 2.09766 0.00001 -0.00002 0.00002 -0.00000 2.09766 A84 3.14122 0.00001 -0.00076 0.00074 -0.00003 3.14119 A85 3.14124 -0.00001 0.00064 -0.00069 -0.00006 3.14118 D1 0.00894 0.00000 0.00006 0.00002 0.00008 0.00901 D2 3.11284 0.00000 0.00005 0.00010 0.00015 3.11299 D3 -0.00566 -0.00000 0.00002 -0.00005 -0.00003 -0.00569 D4 3.13270 0.00000 0.00020 0.00003 0.00022 3.13292 D5 -2.77960 0.00001 0.00016 -0.00001 0.00014 -2.77946 D6 -0.69970 0.00001 0.00015 -0.00004 0.00011 -0.69958 D7 1.42700 0.00001 0.00020 -0.00008 0.00012 1.42711 D8 -3.14043 -0.00000 0.00042 -0.00024 0.00018 -3.14025 D9 -0.00368 0.00000 -0.00004 -0.00009 -0.00013 -0.00381 D10 -1.00475 -0.00001 0.00042 -0.00007 0.00036 -1.00439 D11 1.08846 0.00000 0.00034 0.00008 0.00042 1.08888 D12 3.13528 -0.00000 0.00047 -0.00005 0.00042 3.13569 D13 2.14283 -0.00001 0.00099 -0.00025 0.00074 2.14357 D14 -2.04715 -0.00000 0.00091 -0.00010 0.00080 -2.04635 D15 -0.00033 -0.00001 0.00103 -0.00023 0.00080 0.00047 D16 0.00005 0.00000 0.00006 0.00014 0.00020 0.00025 D17 -3.13673 -0.00000 0.00001 -0.00005 -0.00003 -3.13676 D18 3.13619 0.00001 -0.00045 0.00030 -0.00015 3.13604 D19 -0.00058 0.00000 -0.00050 0.00012 -0.00038 -0.00096 D20 -0.00959 -0.00000 -0.00012 0.00002 -0.00010 -0.00969 D21 -3.11083 -0.00000 -0.00011 -0.00007 -0.00018 -3.11101 D22 0.00519 0.00000 0.00014 -0.00006 0.00008 0.00527 D23 -3.13423 -0.00000 0.00004 -0.00009 -0.00006 -3.13429 D24 0.00624 -0.00000 0.00000 0.00002 0.00002 0.00626 D25 -3.13846 -0.00000 0.00004 0.00003 0.00007 -3.13839 D26 0.00351 -0.00000 -0.00006 -0.00012 -0.00018 0.00334 D27 3.14007 -0.00000 -0.00001 0.00008 0.00007 3.14014 D28 -0.00625 0.00001 0.00004 0.00006 0.00009 -0.00616 D29 3.13851 0.00000 -0.00000 0.00005 0.00005 3.13856 D30 -0.92294 -0.00001 0.00014 -0.00026 -0.00012 -0.92306 D31 1.26538 0.00000 -0.00005 -0.00014 -0.00018 1.26520 D32 -2.97676 0.00000 0.00009 -0.00020 -0.00011 -2.97687 D33 -2.98992 -0.00000 -0.00014 -0.00007 -0.00021 -2.99012 D34 -0.80159 0.00000 -0.00033 0.00006 -0.00027 -0.80186 D35 1.23945 0.00000 -0.00019 -0.00000 -0.00019 1.23926 D36 1.16439 -0.00001 0.00018 -0.00027 -0.00009 1.16429 D37 -2.93048 -0.00000 -0.00001 -0.00015 -0.00015 -2.93063 D38 -0.88944 -0.00000 0.00013 -0.00021 -0.00008 -0.88951 D39 1.14144 -0.00001 0.00003 -0.00032 -0.00029 1.14114 D40 -0.94541 -0.00000 0.00002 -0.00032 -0.00031 -0.94571 D41 -3.04060 -0.00000 -0.00001 -0.00031 -0.00032 -3.04092 D42 -3.09382 -0.00001 0.00020 -0.00045 -0.00025 -3.09406 D43 1.10253 0.00000 0.00019 -0.00045 -0.00026 1.10226 D44 -0.99266 0.00000 0.00017 -0.00044 -0.00027 -0.99294 D45 -0.98002 -0.00000 -0.00011 -0.00022 -0.00033 -0.98035 D46 -3.06686 0.00000 -0.00012 -0.00023 -0.00035 -3.06721 D47 1.12113 0.00000 -0.00015 -0.00021 -0.00036 1.12078 D48 -3.10421 0.00000 -0.00002 -0.00018 -0.00020 -3.10441 D49 0.04735 0.00000 0.00013 -0.00027 -0.00015 0.04721 D50 1.12528 0.00000 -0.00009 -0.00015 -0.00024 1.12504 D51 -2.00634 0.00000 0.00005 -0.00024 -0.00019 -2.00652 D52 -0.99647 -0.00001 0.00026 -0.00037 -0.00011 -0.99658 D53 2.15510 -0.00001 0.00041 -0.00046 -0.00006 2.15504 D54 1.12899 -0.00000 -0.00054 0.00011 -0.00043 1.12855 D55 -0.98069 0.00000 -0.00064 0.00018 -0.00046 -0.98115 D56 -3.06229 -0.00000 -0.00058 0.00014 -0.00045 -3.06274 D57 -1.09213 -0.00000 -0.00043 0.00005 -0.00038 -1.09251 D58 3.08138 0.00000 -0.00053 0.00012 -0.00041 3.08097 D59 0.99977 -0.00000 -0.00047 0.00008 -0.00039 0.99938 D60 -3.12104 0.00000 -0.00071 0.00023 -0.00048 -3.12153 D61 1.05246 0.00000 -0.00081 0.00030 -0.00051 1.05195 D62 -1.02914 0.00000 -0.00075 0.00026 -0.00050 -1.02964 D63 1.91997 0.00001 -0.00000 0.00015 0.00014 1.92011 D64 -1.26459 0.00001 -0.00002 0.00024 0.00022 -1.26437 D65 -2.16037 0.00000 -0.00012 0.00021 0.00009 -2.16027 D66 0.93826 0.00000 -0.00013 0.00030 0.00017 0.93843 D67 -0.11577 -0.00000 0.00012 0.00003 0.00015 -0.11562 D68 2.98286 -0.00000 0.00011 0.00012 0.00023 2.98308 D69 0.00676 -0.00000 0.00002 -0.00005 -0.00003 0.00674 D70 -3.13521 -0.00000 0.00011 -0.00012 -0.00001 -3.13521 D71 3.13884 -0.00000 -0.00012 0.00004 -0.00008 3.13876 D72 -0.00313 -0.00000 -0.00002 -0.00003 -0.00005 -0.00319 D73 3.13527 0.00000 -0.00003 0.00005 0.00002 3.13529 D74 0.00281 0.00000 -0.00002 0.00006 0.00004 0.00285 D75 0.00295 0.00000 0.00010 -0.00003 0.00007 0.00302 D76 -3.12951 0.00000 0.00011 -0.00002 0.00009 -3.12942 D77 -3.14052 0.00000 0.00005 -0.00001 0.00004 -3.14048 D78 0.00156 0.00000 0.00006 -0.00003 0.00003 0.00159 D79 0.00144 0.00000 -0.00004 0.00006 0.00002 0.00146 D80 -3.13967 0.00000 -0.00003 0.00004 0.00001 -3.13966 D81 -0.00116 0.00000 -0.00011 0.00006 -0.00005 -0.00121 D82 -3.14019 -0.00000 0.00001 -0.00002 -0.00001 -3.14020 D83 3.13121 0.00000 -0.00012 0.00005 -0.00007 3.13115 D84 -0.00781 -0.00000 0.00000 -0.00003 -0.00003 -0.00784 D85 0.00170 0.00000 -0.00010 0.00008 -0.00002 0.00168 D86 -3.13630 -0.00000 -0.00029 -0.00001 -0.00030 -3.13660 D87 3.14094 0.00000 0.00002 0.00011 0.00013 3.14107 D88 0.00294 -0.00000 -0.00017 0.00002 -0.00015 0.00279 D89 -3.04182 -0.00001 -0.00355 -0.00018 -0.00373 -3.04555 D90 0.10081 -0.00001 -0.00369 -0.00008 -0.00377 0.09704 D91 0.10223 -0.00001 -0.00367 -0.00022 -0.00389 0.09834 D92 -3.03833 -0.00001 -0.00381 -0.00011 -0.00392 -3.04225 D93 -3.14147 0.00000 -0.00009 0.00008 -0.00001 -3.14148 D94 0.00059 -0.00000 0.00004 -0.00003 0.00000 0.00059 D95 -0.00037 0.00000 -0.00010 0.00010 0.00000 -0.00037 D96 -3.14149 0.00000 0.00003 -0.00001 0.00002 -3.14148 D97 3.14136 -0.00000 0.00016 -0.00013 0.00003 3.14138 D98 -0.00071 -0.00000 0.00004 -0.00002 0.00001 -0.00070 D99 -0.00278 -0.00000 0.00004 -0.00006 -0.00002 -0.00279 D100 3.13834 0.00000 -0.00008 0.00005 -0.00003 3.13831 D101 -3.13651 -0.00000 -0.00025 0.00005 -0.00021 -3.13672 D102 0.01147 -0.00000 -0.00046 0.00004 -0.00042 0.01105 D103 0.00406 -0.00000 -0.00011 -0.00006 -0.00017 0.00389 D104 -3.13114 -0.00000 -0.00032 -0.00006 -0.00038 -3.13152 D105 3.13746 0.00000 0.00021 -0.00004 0.00017 3.13763 D106 -0.00280 0.00000 0.00018 -0.00005 0.00014 -0.00266 D107 -0.00314 0.00000 0.00007 0.00006 0.00013 -0.00300 D108 3.13980 0.00000 0.00005 0.00005 0.00010 3.13990 D109 -0.00226 0.00000 0.00008 0.00001 0.00009 -0.00217 D110 -3.14050 -0.00000 -0.00002 0.00000 -0.00002 -3.14052 D111 3.13306 0.00000 0.00028 0.00001 0.00029 3.13335 D112 -0.00519 0.00000 0.00018 0.00001 0.00018 -0.00500 D113 0.00042 -0.00000 0.00000 -0.00002 -0.00002 0.00040 D114 -3.13998 -0.00000 -0.00003 -0.00003 -0.00005 -3.14004 D115 3.14066 0.00000 0.00003 -0.00001 0.00002 3.14068 D116 0.00026 -0.00000 -0.00000 -0.00002 -0.00002 0.00024 D117 -0.00054 0.00000 -0.00001 0.00004 0.00003 -0.00051 D118 3.14144 0.00000 -0.00004 0.00003 -0.00001 3.14143 D119 3.13771 0.00000 0.00010 0.00004 0.00014 3.13785 D120 -0.00350 0.00000 0.00007 0.00003 0.00010 -0.00340 D121 0.00146 -0.00000 -0.00004 -0.00003 -0.00007 0.00139 D122 -3.14053 -0.00000 -0.00000 -0.00002 -0.00002 -3.14055 D123 -3.14132 -0.00000 -0.00001 -0.00002 -0.00003 -3.14135 D124 -0.00012 -0.00000 0.00002 -0.00001 0.00001 -0.00011 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.014443 0.001800 NO RMS Displacement 0.002197 0.001200 NO Predicted change in Energy=-1.316028D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751242 -1.697102 2.556482 2 9 0 -3.580033 -1.146541 1.750668 3 9 0 -7.060157 -1.208223 -1.395838 4 8 0 -0.920808 0.299118 -1.305854 5 7 0 -2.143830 2.082643 0.705747 6 7 0 1.562253 -1.011263 0.217894 7 7 0 -1.831707 2.806264 -0.404153 8 7 0 -3.453620 3.840358 0.771086 9 7 0 8.717055 0.912521 -1.615174 10 6 0 -1.589539 -0.201490 -0.158520 11 6 0 -0.887833 -1.552090 0.236765 12 6 0 -1.453242 0.829528 0.995991 13 6 0 -3.075239 -0.471762 -0.479601 14 6 0 -0.811701 -2.524435 -0.953874 15 6 0 0.483787 -1.366036 0.846332 16 6 0 -3.992399 -0.928337 0.468212 17 6 0 -3.577248 -0.276782 -1.770979 18 6 0 2.669140 -0.965071 1.046134 19 6 0 -5.326546 -1.183128 0.197054 20 6 0 -4.909808 -0.517601 -2.097852 21 6 0 -3.111969 2.718122 1.390173 22 6 0 2.414924 -1.305315 2.351576 23 6 0 -5.757671 -0.967057 -1.100935 24 6 0 3.974193 -0.569371 0.486773 25 6 0 -2.646602 3.846261 -0.321269 26 6 0 5.148917 -0.616367 1.257374 27 6 0 4.064068 -0.131589 -0.845019 28 6 0 6.369521 -0.236546 0.722887 29 6 0 5.280591 0.250195 -1.391380 30 6 0 6.444418 0.201211 -0.609612 31 6 0 7.699674 0.593970 -1.165343 32 1 0 -1.514037 -2.005981 1.006428 33 1 0 -0.396169 1.052045 1.143109 34 1 0 -1.864677 0.442571 1.925385 35 1 0 -0.177934 -2.122115 -1.743089 36 1 0 -1.805846 -2.713213 -1.362622 37 1 0 -0.393066 -3.477192 -0.623305 38 1 0 -1.100316 1.254895 -1.369828 39 1 0 -2.897726 0.065451 -2.539187 40 1 0 -5.996007 -1.534771 0.970584 41 1 0 -5.280559 -0.362458 -3.102721 42 1 0 -3.524983 2.339981 2.312363 43 1 0 3.092579 -1.345525 3.189192 44 1 0 -2.653133 4.625979 -1.067510 45 1 0 5.117123 -0.957592 2.284210 46 1 0 3.167224 -0.092740 -1.448045 47 1 0 7.265462 -0.279446 1.329269 48 1 0 5.333835 0.586841 -2.419199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439864 0.000000 3 F 8.767998 4.692075 0.000000 4 O 4.658141 4.301596 6.322324 0.000000 5 N 5.108144 3.685399 6.278274 2.953520 0.000000 6 N 2.568483 5.367569 8.774330 3.194448 4.852351 7 N 5.976394 4.829551 6.666051 2.815773 1.361222 8 N 7.178576 5.083770 6.571974 4.823815 2.193030 9 N 9.363067 12.914604 15.920618 9.662316 11.167573 10 C 3.884244 2.915508 5.698431 1.419219 2.504288 11 C 2.844061 3.115175 6.393842 2.409924 3.874114 12 C 3.698478 2.999604 6.427345 2.421427 1.459949 13 C 5.035991 2.384165 4.154689 2.432801 2.966068 14 C 3.930632 4.108138 6.400855 2.847499 5.074847 15 C 1.762314 4.169008 7.871678 3.062275 4.337917 16 C 5.239657 1.364680 3.600577 3.753482 3.541134 17 C 6.283315 3.627463 3.624771 2.757658 3.708874 18 C 2.548598 6.291379 10.034020 4.474119 5.706934 19 C 6.539922 2.337812 2.354430 4.885316 4.588433 20 C 7.423041 4.120070 2.365118 4.148061 4.719329 21 C 5.981545 3.909560 6.226253 4.233359 1.345201 22 C 1.721430 6.027089 10.189686 5.203663 5.913480 23 C 7.501708 3.592488 1.357054 5.004042 5.062077 24 C 3.992854 7.680943 11.212013 5.284772 6.671681 25 C 7.110251 5.485643 6.795732 4.065709 2.101877 26 C 4.711179 8.758937 12.508049 6.652053 7.795710 27 C 4.999585 8.136338 11.189768 5.024626 6.770945 28 C 6.087721 10.043806 13.630458 7.586278 8.823609 29 C 6.316057 9.504420 12.426627 6.202182 7.929554 30 C 6.785278 10.386384 13.600669 7.398709 8.889767 31 C 8.208636 11.779825 14.871235 8.626668 10.129743 32 H 2.762167 2.358149 6.096453 3.318441 4.147758 33 H 3.297269 3.916617 7.480895 2.615256 2.075509 34 H 3.437952 2.344833 6.383466 3.369327 2.062833 35 H 4.419312 4.973164 6.951314 2.570099 5.248003 36 H 4.788586 3.910853 5.465700 3.140168 5.233795 37 H 3.819582 4.606999 7.084852 3.873617 5.978572 38 H 5.249615 4.653320 6.448824 0.974590 2.466191 39 H 6.510561 4.509692 4.500591 2.341776 3.894486 40 H 6.933022 2.568304 2.615148 5.856873 5.291039 41 H 8.377976 5.202112 2.606863 4.761706 5.506543 42 H 5.885893 3.531907 6.232011 4.902891 2.134250 43 H 2.450671 6.828813 11.140889 6.246404 6.733485 44 H 8.043907 6.490243 7.318987 4.666849 3.142036 45 H 4.436431 8.715554 12.723667 7.136140 8.028450 46 H 4.944409 7.541070 10.288165 4.109231 6.130123 47 H 6.778707 10.888259 14.612056 8.619375 9.721266 48 H 7.139605 9.992470 12.565053 6.359472 8.241249 6 7 8 9 10 6 N 0.000000 7 N 5.145815 0.000000 8 N 7.000230 2.254138 0.000000 9 N 7.632319 10.785602 12.743304 0.000000 10 C 3.275853 3.027468 4.547031 10.468465 0.000000 11 C 2.509137 4.505211 5.995603 10.087510 1.572503 12 C 3.617618 2.451759 3.621766 10.500477 1.553857 13 C 4.720581 3.506782 4.505748 11.927446 1.543840 14 C 3.049325 5.455177 7.103929 10.151216 2.575596 15 C 1.297646 4.932880 6.528045 8.890306 2.581585 16 C 5.560908 4.401915 4.808582 13.009977 2.587438 17 C 5.559635 3.797407 4.840270 12.352676 2.560601 18 C 1.383226 6.048464 7.788195 6.869148 4.491169 19 C 6.890974 5.337659 5.391918 14.314282 3.880112 20 C 6.891585 4.836466 5.416926 13.710201 3.858123 21 C 6.093513 2.206003 1.326427 12.337671 3.638733 22 C 2.316488 6.521732 7.963398 7.769862 4.853323 23 C 7.437913 5.489686 5.650164 14.605306 4.341378 24 C 2.466784 6.774742 8.642855 5.395269 5.613097 25 C 6.449860 1.323827 1.358143 11.807359 4.186663 26 C 3.755079 7.950105 9.700645 4.829145 6.898092 27 C 2.857042 6.601931 8.654697 4.830486 5.695563 28 C 4.895409 8.819809 10.635674 3.506822 8.007793 29 C 4.243475 7.621869 9.687723 3.506857 6.994473 30 C 5.098078 8.678868 10.635829 2.584956 8.056682 31 C 6.492924 9.814320 11.776449 1.157103 9.377416 32 H 3.327883 5.024774 6.164174 10.957450 2.149185 33 H 2.991435 2.744462 4.154647 9.522524 2.165576 34 H 4.095486 3.318867 3.924551 11.168235 2.198448 35 H 2.847401 5.368112 7.252742 9.399267 2.862217 36 H 4.091301 5.602138 7.086406 11.132887 2.793815 37 H 3.257559 6.449770 8.053437 10.161087 3.518210 38 H 3.840001 1.968300 4.099533 9.826403 1.956441 39 H 5.352776 3.634119 5.051420 11.682229 2.729502 40 H 7.613665 6.170566 5.949415 15.137688 4.740198 41 H 7.633577 5.405336 6.000646 14.134058 4.724178 42 H 6.441864 3.234821 2.152152 12.935637 4.038599 43 H 3.358905 7.375504 8.694443 7.734044 5.868409 44 H 7.155434 2.103841 2.153699 11.973758 5.026127 45 H 4.112134 8.347463 9.938184 5.626902 7.177600 46 H 2.488969 5.872243 8.014323 5.642616 4.929655 47 H 5.856391 9.761395 11.497089 3.492514 8.979457 48 H 4.871656 7.767319 9.898619 3.492664 7.325657 11 12 13 14 15 11 C 0.000000 12 C 2.562854 0.000000 13 C 2.542643 2.549823 0.000000 14 C 1.539113 3.932253 3.092249 0.000000 15 C 1.512458 2.931720 3.901857 2.502183 0.000000 16 C 3.175054 3.133043 1.395705 3.832323 4.513402 17 C 3.590320 3.659432 1.399174 3.656207 4.952655 18 C 3.694824 4.496346 5.963984 4.306728 2.230798 19 C 4.454199 4.437518 2.456072 4.848460 5.849358 20 C 4.764125 4.830576 2.446729 4.704311 6.203138 21 C 4.950944 2.544316 3.697670 6.186291 5.468598 22 C 3.929571 4.621458 6.233158 4.777380 2.449232 23 C 5.083998 5.113993 2.797645 5.187453 6.550331 24 C 4.966642 5.627901 7.116031 5.366798 3.598179 25 C 5.704986 3.501422 4.342133 6.659791 6.191176 26 C 6.193510 6.763685 8.406826 6.637718 4.742825 27 C 5.263972 5.895233 7.156741 5.432374 4.147643 28 C 7.391627 7.899792 9.523906 7.721134 5.994401 29 C 6.629370 7.167962 8.436377 6.708652 5.534337 30 C 7.586324 8.083674 9.544300 7.758797 6.332863 31 C 8.961962 9.407589 10.849183 9.067121 7.743222 32 H 1.091114 2.836180 2.645649 2.145892 2.103916 33 H 2.800841 1.090211 3.483186 4.166679 2.590273 34 H 2.790042 1.087560 2.843487 4.266381 3.154472 35 H 2.179152 4.223881 3.565731 1.089212 2.777523 36 H 2.179218 4.270643 2.723084 1.091346 3.454965 37 H 2.165763 4.721645 4.030795 1.091915 2.717662 38 H 3.241212 2.429526 2.770229 3.813090 3.780215 39 H 3.789725 3.894590 2.135885 3.684050 4.994549 40 H 5.160643 5.121256 3.429856 5.617829 6.483182 41 H 5.644771 5.733117 3.428724 5.409471 7.059028 42 H 5.139153 2.882085 3.987886 6.456992 5.652791 43 H 4.960159 5.495951 7.229487 5.813624 3.506452 44 H 6.556368 4.484509 5.148862 7.384592 7.029033 45 H 6.372202 6.929863 8.659646 6.934778 4.868482 46 H 4.627285 5.307787 6.328498 4.689264 3.753169 47 H 8.324026 8.795266 10.499480 8.688687 6.885131 48 H 7.094951 7.601766 8.694551 7.042361 6.164446 16 17 18 19 20 16 C 0.000000 17 C 2.368723 0.000000 18 C 6.686662 6.886743 0.000000 19 C 1.385061 2.784719 8.043599 0.000000 20 C 2.755908 1.393038 8.217379 2.425529 0.000000 21 C 3.862878 4.379363 6.863344 4.641943 5.086103 22 C 6.689018 7.345710 1.372797 8.036620 8.606369 23 C 2.362183 2.383209 8.696037 1.384677 1.383736 24 C 7.974697 7.887161 1.473983 9.325470 9.252483 25 C 5.023070 4.468472 7.299028 5.722369 5.227010 26 C 9.180618 9.242953 2.513068 10.544231 10.604019 27 C 8.201588 7.698584 2.493386 9.506592 9.069125 28 C 10.388109 10.254716 3.785242 11.746084 11.630082 29 C 9.530759 8.881617 3.773330 10.820763 10.243673 30 C 10.552949 10.100051 4.284207 11.879508 11.473883 31 C 11.903382 11.326693 5.712050 13.217285 12.692683 32 H 2.755589 3.867940 4.310921 3.983390 4.835606 33 H 4.160561 4.514084 3.670733 5.495419 5.774127 34 H 2.920606 4.136843 4.828047 4.196970 5.136261 35 H 4.567834 3.867992 4.150222 5.581582 5.009086 36 H 3.364335 3.039871 5.374347 4.143558 3.872448 37 H 4.543487 4.658197 4.298242 5.502268 5.597716 38 H 4.063132 2.939753 4.997391 5.124461 4.264269 39 H 3.351175 1.081211 6.701231 3.865893 2.140841 40 H 2.152808 3.866406 8.684183 1.081748 3.410244 41 H 3.838117 2.163827 8.987427 3.400607 1.082261 42 H 3.781702 4.850140 7.133993 4.486921 5.434474 43 H 7.600967 8.380459 2.217373 8.936495 9.626863 44 H 5.916291 5.038445 8.003369 6.518588 5.710569 45 H 9.288816 9.617700 2.743267 10.652573 10.951502 46 H 7.458584 6.754707 2.688861 8.720059 8.114259 47 H 11.309373 11.277230 4.655795 12.675063 12.650655 48 H 9.879856 8.976271 4.638703 11.118512 10.308020 21 22 23 24 25 21 C 0.000000 22 C 6.903542 0.000000 23 C 5.175510 8.878376 0.000000 24 C 7.863678 2.539768 9.868544 0.000000 25 C 2.101975 7.700771 5.784000 7.999104 0.000000 26 C 8.909472 3.024342 11.164151 1.405706 9.120157 27 C 8.038187 3.783587 9.860531 1.404778 7.818612 28 C 9.953591 4.408370 12.285307 2.429839 9.952389 29 C 9.179476 4.964008 11.108974 2.430190 8.770246 30 C 10.082585 5.222555 12.267731 2.810315 9.798784 31 C 11.310806 6.626054 13.547734 4.238167 10.878202 32 H 5.001779 4.211543 4.850647 5.696890 6.106899 33 H 3.195688 3.862613 6.152903 4.707423 3.875112 34 H 2.649589 4.642384 5.128456 6.098035 4.152585 35 H 6.469450 4.914912 5.734107 4.962203 6.613426 36 H 6.227619 5.795890 4.328333 6.436239 6.694623 37 H 7.058927 4.631606 5.942045 5.362896 7.668286 38 H 3.715560 5.723673 5.167236 5.703118 3.194628 39 H 4.745781 7.350021 3.363618 7.535430 4.390529 40 H 5.155659 8.526638 2.161087 10.028508 6.468609 41 H 5.863349 9.479388 2.144836 9.928631 5.691003 42 H 1.078891 6.969377 5.250905 8.248318 3.158552 43 H 7.631914 1.078162 9.842529 2.946646 8.498010 44 H 3.144942 8.517957 6.396978 8.563230 1.079296 45 H 9.056939 2.725313 11.389489 2.165129 9.494259 46 H 7.442089 4.058745 8.974334 2.149859 7.112378 47 H 10.801861 5.062138 13.265772 3.409737 10.862539 48 H 9.507118 5.904286 11.277142 3.410297 8.872007 26 27 28 29 30 26 C 0.000000 27 C 2.414946 0.000000 28 C 1.385574 2.790064 0.000000 29 C 2.790011 1.387155 2.427511 0.000000 30 C 2.415035 2.415003 1.404562 1.402873 0.000000 31 C 3.720328 3.721112 2.454481 2.453821 1.427853 32 H 6.810944 6.168992 8.084663 7.550284 8.415479 33 H 5.791773 5.024675 6.900117 6.268350 7.112636 34 H 7.124471 6.569233 8.349205 7.879898 8.690542 35 H 6.296459 4.771091 7.246073 5.962135 7.109020 36 H 7.722037 6.433396 8.793170 7.681159 8.782240 37 H 6.514203 5.577478 7.618832 6.831818 7.764150 38 H 7.032547 5.372953 7.899513 6.459556 7.655794 39 H 8.923408 7.167678 9.829252 8.260537 9.540301 40 H 11.186377 10.318452 12.435957 11.658758 12.659970 41 H 11.307027 9.616266 12.262768 10.716433 12.000350 42 H 9.224399 8.583206 10.347277 9.778704 10.606660 43 H 2.914123 4.323458 4.248628 5.321217 5.296992 44 H 9.682936 8.234363 10.404708 9.066220 10.126878 45 H 1.082515 3.403422 2.127472 3.872394 3.388029 46 H 3.394198 1.081424 3.871476 2.141760 3.395494 47 H 2.144400 3.872766 1.082705 3.409129 2.159723 48 H 3.872866 2.146274 3.409298 1.082856 2.157941 31 32 33 34 35 31 C 0.000000 32 H 9.816762 0.000000 33 H 8.430983 3.258808 0.000000 34 H 10.052479 2.638718 1.771984 0.000000 35 H 8.352702 3.059167 4.295702 4.783347 0.000000 36 H 10.066345 2.489523 4.737408 4.557786 1.773203 37 H 9.075275 2.465171 4.861503 4.901632 1.770997 38 H 8.827144 4.055992 2.617599 3.478871 3.520555 39 H 10.699144 4.333222 4.559655 4.598022 3.580011 40 H 14.023745 4.506815 6.170864 4.678612 6.446625 41 H 13.158824 5.811451 6.624587 6.131734 5.566127 42 H 11.880064 4.963543 3.579862 2.550791 6.896356 43 H 6.629399 5.140192 4.701719 5.419307 5.968814 44 H 11.110683 7.041424 4.770087 5.203844 7.219403 45 H 4.579992 6.834042 5.978055 7.129849 6.753731 46 H 4.592886 5.621311 4.552185 6.081662 3.923710 47 H 2.678522 8.953477 7.778697 9.178023 8.260688 48 H 2.677574 8.083997 6.763092 8.409210 6.178606 36 37 38 39 40 36 H 0.000000 37 H 1.768107 0.000000 38 H 4.030348 4.842535 0.000000 39 H 3.208968 4.742810 2.452113 0.000000 40 H 4.938626 6.140557 6.101439 4.947580 0.000000 41 H 4.541764 6.303702 4.805537 2.485673 4.298604 42 H 6.480410 7.229561 4.540369 5.394857 4.787487 43 H 6.825258 5.588279 6.717679 8.407671 9.357374 44 H 7.393830 8.424168 3.723821 4.798341 7.299553 45 H 8.019295 6.720432 7.543450 9.410079 11.205374 46 H 5.621886 4.981001 4.475951 6.164352 9.586137 47 H 9.770268 8.525912 8.923316 10.879995 13.325579 48 H 7.936105 7.248379 6.553303 8.248930 12.014874 41 42 43 44 45 41 H 0.000000 42 H 6.301457 0.000000 43 H 10.519698 7.625216 0.000000 44 H 5.994160 4.172464 9.316200 0.000000 45 H 11.725400 9.249907 2.251280 10.138401 0.000000 46 H 8.612534 8.052604 4.804061 7.502511 4.298814 47 H 13.306092 11.147268 4.691353 11.321937 2.446866 48 H 10.678658 10.195089 6.341239 9.051705 4.955229 46 47 48 46 H 0.000000 47 H 4.954179 0.000000 48 H 2.469651 4.304956 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2701580 0.0615843 0.0586340 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 3072.8817267560 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-24775.chk" B after Tr= 0.000018 -0.000105 -0.000041 Rot= 1.000000 -0.000081 -0.000005 0.000008 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42570867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1855. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2824 2552. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2798. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2439 661. Error on total polarization charges = 0.02259 SCF Done: E(RB3LYP) = -1795.82579858 A.U. after 10 cycles NFock= 10 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 -0.000005958 0.000003973 -0.000057424 2 9 -0.000007677 0.000001168 -0.000010429 3 9 -0.000090546 -0.000012856 -0.000017641 4 8 -0.000001893 0.000006739 -0.000025620 5 7 -0.000035752 0.000066038 0.000093615 6 7 0.000011271 0.000004216 0.000019325 7 7 -0.000004750 0.000010160 -0.000021633 8 7 0.000017449 0.000011433 -0.000017895 9 7 -0.000046147 -0.000008646 0.000012479 10 6 0.000003520 -0.000058193 0.000059805 11 6 -0.000000148 0.000043481 -0.000014723 12 6 0.000002325 -0.000006771 -0.000038144 13 6 -0.000002979 0.000006792 -0.000059365 14 6 -0.000000230 -0.000008786 0.000007523 15 6 -0.000006939 -0.000006919 0.000036801 16 6 0.000024925 -0.000005633 0.000036214 17 6 0.000021898 0.000006321 0.000021031 18 6 0.000015782 0.000016572 -0.000013203 19 6 -0.000071276 -0.000004596 -0.000033710 20 6 -0.000061712 -0.000016819 -0.000003455 21 6 0.000024282 -0.000080756 -0.000022546 22 6 -0.000010028 -0.000014504 0.000015705 23 6 0.000153843 0.000023024 0.000043762 24 6 -0.000004444 -0.000009143 -0.000015020 25 6 0.000008076 0.000004286 -0.000006318 26 6 0.000004626 0.000017808 -0.000025420 27 6 -0.000008849 -0.000011886 0.000020151 28 6 -0.000037970 -0.000004120 -0.000020676 29 6 0.000014171 -0.000003642 0.000021045 30 6 -0.000001580 0.000003100 -0.000002784 31 6 0.000066046 0.000015351 -0.000021106 32 1 0.000009904 -0.000024439 0.000012956 33 1 -0.000001005 0.000007713 0.000003433 34 1 0.000002885 -0.000003975 0.000003198 35 1 -0.000003644 0.000000768 0.000004366 36 1 -0.000010815 0.000002602 -0.000008923 37 1 0.000000484 -0.000005364 -0.000011111 38 1 0.000011769 0.000023885 -0.000002684 39 1 0.000003434 0.000003797 0.000004323 40 1 0.000009110 -0.000000731 0.000003421 41 1 0.000006830 0.000004040 0.000006275 42 1 -0.000004571 0.000000236 0.000013450 43 1 0.000008575 -0.000004693 -0.000003702 44 1 -0.000004910 0.000008469 0.000005287 45 1 -0.000000745 -0.000005014 0.000017027 46 1 -0.000000662 0.000002449 -0.000004768 47 1 0.000004598 -0.000000322 0.000001570 48 1 -0.000000573 0.000003388 -0.000004459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153843 RMS 0.000027431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093073 RMS 0.000012567 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= -1.50D-07 DEPred=-1.32D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 8.12D-03 DXMaxT set to 3.76D-01 ITU= 0 0 0 0 0 1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00094 0.00250 0.00319 0.00415 0.00645 Eigenvalues --- 0.00802 0.00883 0.01220 0.01429 0.01491 Eigenvalues --- 0.01631 0.01743 0.01758 0.02011 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 --- 0.02229 0.02242 0.02280 0.02284 0.02298 Eigenvalues --- 0.02361 0.02470 0.02488 0.02905 0.03082 Eigenvalues --- 0.03658 0.04663 0.04803 0.05098 0.05413 Eigenvalues --- 0.05495 0.05579 0.05663 0.05826 0.06166 Eigenvalues --- 0.07091 0.07800 0.08727 0.09436 0.12851 Eigenvalues --- 0.14816 0.15779 0.15979 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16014 Eigenvalues --- 0.16023 0.16051 0.16071 0.16266 0.17299 Eigenvalues --- 0.17621 0.18941 0.19299 0.21948 0.22191 Eigenvalues --- 0.22593 0.23064 0.23569 0.23836 0.23963 Eigenvalues --- 0.24357 0.24444 0.24679 0.24914 0.24992 Eigenvalues --- 0.25004 0.25168 0.25441 0.25736 0.25938 Eigenvalues --- 0.26887 0.27010 0.28496 0.28590 0.29873 Eigenvalues --- 0.31036 0.31817 0.32137 0.33349 0.34576 Eigenvalues --- 0.34704 0.34788 0.34872 0.35027 0.35270 Eigenvalues --- 0.35312 0.35628 0.35641 0.35692 0.35776 Eigenvalues --- 0.35786 0.35826 0.35920 0.36120 0.36253 Eigenvalues --- 0.36373 0.38364 0.40982 0.41435 0.42028 Eigenvalues --- 0.42654 0.43426 0.44302 0.45167 0.45504 Eigenvalues --- 0.46397 0.46602 0.47009 0.47414 0.47486 Eigenvalues --- 0.47857 0.48273 0.48633 0.49074 0.50586 Eigenvalues --- 0.51699 0.52899 0.54093 0.58724 0.61670 Eigenvalues --- 0.62548 0.67344 1.34174 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.44392608D-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: 2.19483 -0.82629 -0.57476 0.20621 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00260829 RMS(Int)= 0.00000322 Iteration 2 RMS(Cart)= 0.00000539 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 3.33029 -0.00005 0.00025 -0.00016 0.00010 3.33039 R2 3.25303 -0.00000 -0.00012 0.00000 -0.00012 3.25292 R3 2.57887 -0.00001 0.00008 -0.00004 0.00004 2.57892 R4 2.56446 0.00009 -0.00016 0.00017 0.00000 2.56446 R5 2.68194 0.00004 -0.00018 0.00012 -0.00005 2.68188 R6 1.84171 0.00002 -0.00002 0.00003 0.00001 1.84171 R7 2.57234 0.00004 -0.00009 0.00005 -0.00004 2.57229 R8 2.75890 0.00002 0.00003 0.00003 0.00006 2.75896 R9 2.54206 -0.00006 0.00003 -0.00008 -0.00004 2.54202 R10 2.45220 0.00001 -0.00004 0.00002 -0.00002 2.45218 R11 2.61392 -0.00001 0.00010 -0.00002 0.00008 2.61400 R12 2.50167 -0.00001 -0.00005 0.00000 -0.00004 2.50163 R13 2.50658 0.00003 0.00000 0.00004 0.00004 2.50663 R14 2.56652 -0.00001 0.00010 -0.00003 0.00007 2.56659 R15 2.18661 -0.00005 0.00005 -0.00003 0.00002 2.18663 R16 2.97160 -0.00001 -0.00004 -0.00003 -0.00007 2.97153 R17 2.93636 0.00000 0.00000 0.00000 0.00000 2.93637 R18 2.91743 0.00002 -0.00010 0.00003 -0.00007 2.91737 R19 2.90850 0.00001 -0.00005 0.00003 -0.00002 2.90848 R20 2.85813 0.00000 -0.00006 0.00002 -0.00004 2.85809 R21 2.06191 0.00001 -0.00002 0.00003 0.00001 2.06191 R22 2.06020 0.00000 0.00001 -0.00001 0.00000 2.06020 R23 2.05519 0.00000 -0.00000 0.00001 0.00001 2.05520 R24 2.63750 0.00002 -0.00012 0.00004 -0.00008 2.63742 R25 2.64406 -0.00002 0.00008 -0.00004 0.00005 2.64410 R26 2.05831 -0.00001 0.00002 -0.00001 0.00001 2.05833 R27 2.06234 0.00001 0.00000 0.00001 0.00002 2.06236 R28 2.06342 0.00000 0.00002 -0.00000 0.00001 2.06343 R29 2.61739 0.00003 0.00002 0.00003 0.00005 2.61744 R30 2.63246 0.00003 -0.00007 0.00004 -0.00002 2.63244 R31 2.04319 0.00000 -0.00000 -0.00000 -0.00000 2.04319 R32 2.59421 0.00001 -0.00003 0.00002 -0.00000 2.59421 R33 2.78542 -0.00001 -0.00005 -0.00000 -0.00005 2.78537 R34 2.61666 -0.00004 -0.00002 -0.00004 -0.00006 2.61660 R35 2.04421 -0.00000 0.00000 -0.00001 -0.00000 2.04421 R36 2.61488 -0.00002 0.00011 -0.00005 0.00006 2.61494 R37 2.04518 -0.00001 0.00001 -0.00001 -0.00001 2.04517 R38 2.03881 0.00001 -0.00001 0.00001 0.00000 2.03881 R39 2.03743 0.00000 -0.00002 0.00001 -0.00001 2.03742 R40 2.65640 -0.00001 0.00003 -0.00001 0.00003 2.65643 R41 2.65465 -0.00002 -0.00003 -0.00000 -0.00003 2.65462 R42 2.03957 0.00001 -0.00001 0.00001 -0.00000 2.03957 R43 2.61835 -0.00001 0.00006 -0.00004 0.00002 2.61838 R44 2.04566 0.00002 -0.00003 0.00003 0.00000 2.04566 R45 2.62134 0.00001 0.00002 0.00001 0.00002 2.62136 R46 2.04360 0.00000 0.00001 -0.00000 0.00001 2.04361 R47 2.65424 -0.00001 -0.00003 0.00000 -0.00003 2.65421 R48 2.04602 0.00001 -0.00003 0.00002 -0.00002 2.04600 R49 2.65105 -0.00001 0.00002 -0.00001 0.00000 2.65105 R50 2.04630 0.00000 -0.00004 0.00001 -0.00002 2.04628 R51 2.69825 0.00002 -0.00003 0.00002 -0.00000 2.69825 A1 1.55920 0.00001 -0.00006 0.00004 -0.00001 1.55919 A2 1.88831 0.00002 -0.00001 0.00009 0.00007 1.88838 A3 2.10589 -0.00002 0.00006 -0.00005 0.00001 2.10590 A4 1.90578 0.00001 0.00001 0.00001 0.00002 1.90579 A5 2.27151 0.00001 -0.00007 0.00004 -0.00003 2.27148 A6 1.96515 0.00001 0.00002 0.00000 0.00002 1.96517 A7 1.79818 0.00000 0.00003 -0.00001 0.00002 1.79820 A8 1.79879 0.00002 -0.00005 0.00001 -0.00005 1.79874 A9 1.87121 0.00000 0.00004 0.00002 0.00006 1.87126 A10 1.90210 -0.00001 0.00011 0.00003 0.00013 1.90224 A11 1.92524 0.00000 -0.00001 -0.00001 -0.00001 1.92523 A12 1.92195 0.00001 -0.00010 0.00004 -0.00006 1.92189 A13 1.90853 -0.00000 0.00002 -0.00001 0.00001 1.90854 A14 1.93381 -0.00000 -0.00006 -0.00007 -0.00012 1.93369 A15 1.95004 -0.00002 -0.00002 -0.00001 -0.00003 1.95002 A16 1.98268 0.00000 -0.00003 0.00006 0.00003 1.98271 A17 1.85303 0.00002 -0.00003 0.00007 0.00004 1.85307 A18 1.92265 0.00002 -0.00003 0.00007 0.00004 1.92269 A19 1.88732 -0.00001 0.00000 -0.00008 -0.00008 1.88724 A20 1.86225 -0.00001 0.00011 -0.00012 -0.00001 1.86224 A21 1.96093 0.00002 -0.00004 0.00006 0.00003 1.96096 A22 1.88629 -0.00001 -0.00004 -0.00000 -0.00004 1.88624 A23 1.87165 -0.00000 0.00005 -0.00005 -0.00000 1.87165 A24 1.89731 0.00001 0.00011 0.00004 0.00016 1.89746 A25 1.94515 -0.00001 -0.00007 -0.00004 -0.00010 1.94505 A26 1.90087 0.00000 -0.00002 -0.00001 -0.00004 1.90083 A27 2.15127 -0.00001 0.00015 -0.00011 0.00004 2.15131 A28 2.10928 0.00001 -0.00006 0.00007 0.00001 2.10929 A29 2.02260 -0.00000 -0.00009 0.00004 -0.00005 2.02255 A30 1.93473 -0.00001 0.00008 -0.00002 0.00006 1.93479 A31 1.93259 -0.00000 0.00000 -0.00001 -0.00001 1.93258 A32 1.91347 0.00002 -0.00000 0.00005 0.00005 1.91352 A33 1.89922 0.00000 -0.00002 -0.00002 -0.00004 1.89918 A34 1.89502 -0.00000 -0.00005 -0.00000 -0.00005 1.89496 A35 1.88778 -0.00000 -0.00001 -0.00000 -0.00001 1.88778 A36 1.97707 -0.00000 -0.00003 0.00000 -0.00003 1.97704 A37 2.10090 -0.00002 -0.00009 -0.00004 -0.00013 2.10077 A38 2.20452 0.00002 0.00012 0.00004 0.00016 2.20468 A39 2.08509 0.00001 -0.00002 0.00000 -0.00002 2.08507 A40 2.03267 -0.00000 -0.00006 0.00002 -0.00004 2.03263 A41 2.16543 -0.00000 0.00008 -0.00003 0.00006 2.16549 A42 2.13612 -0.00000 0.00002 -0.00002 0.00001 2.13613 A43 2.06506 -0.00000 0.00010 -0.00002 0.00008 2.06514 A44 2.08197 0.00001 -0.00012 0.00003 -0.00009 2.08188 A45 1.99647 -0.00001 -0.00006 -0.00001 -0.00007 1.99640 A46 2.08317 0.00000 -0.00004 0.00002 -0.00003 2.08314 A47 2.20355 0.00001 0.00010 -0.00001 0.00010 2.20364 A48 2.04286 -0.00001 0.00005 -0.00005 -0.00000 2.04285 A49 2.11288 -0.00000 -0.00004 -0.00002 -0.00006 2.11282 A50 2.12745 0.00001 -0.00001 0.00007 0.00006 2.12751 A51 2.06375 -0.00000 0.00007 -0.00005 0.00003 2.06378 A52 2.11857 -0.00000 -0.00005 -0.00001 -0.00005 2.11851 A53 2.10086 0.00001 -0.00003 0.00006 0.00003 2.10089 A54 1.92579 -0.00001 0.00001 -0.00000 0.00001 1.92580 A55 2.14698 0.00001 -0.00010 0.00005 -0.00005 2.14693 A56 2.21040 0.00000 0.00009 -0.00005 0.00004 2.21044 A57 1.92684 -0.00001 0.00013 -0.00004 0.00009 1.92693 A58 2.10189 0.00001 -0.00021 0.00006 -0.00014 2.10175 A59 2.25445 -0.00000 0.00008 -0.00002 0.00006 2.25450 A60 2.06554 -0.00001 0.00010 -0.00005 0.00004 2.06559 A61 2.08203 -0.00001 0.00005 -0.00005 -0.00000 2.08203 A62 2.13561 0.00003 -0.00014 0.00010 -0.00004 2.13557 A63 2.12104 -0.00000 0.00014 -0.00004 0.00010 2.12114 A64 2.09449 0.00001 -0.00006 0.00005 -0.00002 2.09447 A65 2.06766 -0.00001 -0.00008 -0.00001 -0.00008 2.06757 A66 1.99623 -0.00002 0.00000 -0.00000 0.00000 1.99623 A67 2.12701 0.00002 0.00000 0.00003 0.00003 2.12705 A68 2.15994 0.00000 -0.00001 -0.00003 -0.00004 2.15991 A69 2.11245 0.00000 0.00003 -0.00000 0.00003 2.11247 A70 2.10133 -0.00000 0.00010 -0.00000 0.00010 2.10143 A71 2.06939 -0.00000 -0.00013 0.00000 -0.00012 2.06927 A72 2.11214 -0.00000 0.00008 -0.00001 0.00007 2.11221 A73 2.07920 0.00000 -0.00003 0.00004 0.00001 2.07921 A74 2.09184 -0.00000 -0.00005 -0.00003 -0.00008 2.09176 A75 2.09252 0.00002 0.00001 0.00003 0.00003 2.09255 A76 2.09679 -0.00001 -0.00003 -0.00003 -0.00006 2.09673 A77 2.09388 -0.00001 0.00003 -0.00000 0.00002 2.09390 A78 2.09261 0.00001 -0.00002 0.00002 -0.00001 2.09261 A79 2.09733 -0.00001 0.00003 -0.00003 -0.00000 2.09733 A80 2.09324 -0.00000 -0.00000 0.00001 0.00001 2.09325 A81 2.08899 -0.00002 -0.00001 -0.00003 -0.00004 2.08895 A82 2.09653 0.00001 0.00001 0.00003 0.00004 2.09657 A83 2.09766 0.00001 -0.00000 0.00000 0.00000 2.09766 A84 3.14119 0.00001 -0.00015 0.00019 0.00004 3.14123 A85 3.14118 -0.00000 0.00042 -0.00034 0.00008 3.14126 D1 0.00901 0.00000 0.00009 -0.00014 -0.00005 0.00897 D2 3.11299 0.00000 0.00022 -0.00022 -0.00000 3.11299 D3 -0.00569 -0.00000 -0.00004 0.00018 0.00014 -0.00555 D4 3.13292 0.00000 0.00026 0.00013 0.00038 3.13331 D5 -2.77946 0.00000 0.00043 0.00022 0.00065 -2.77881 D6 -0.69958 0.00001 0.00039 0.00029 0.00068 -0.69890 D7 1.42711 0.00001 0.00039 0.00022 0.00061 1.42772 D8 -3.14025 0.00000 0.00008 -0.00008 0.00001 -3.14024 D9 -0.00381 0.00001 -0.00021 0.00027 0.00006 -0.00375 D10 -1.00439 -0.00001 0.00031 -0.00038 -0.00006 -1.00445 D11 1.08888 0.00001 0.00040 -0.00028 0.00012 1.08900 D12 3.13569 -0.00000 0.00038 -0.00033 0.00005 3.13574 D13 2.14357 -0.00002 0.00067 -0.00080 -0.00013 2.14344 D14 -2.04635 -0.00000 0.00076 -0.00070 0.00006 -2.04629 D15 0.00047 -0.00001 0.00074 -0.00075 -0.00001 0.00046 D16 0.00025 -0.00001 0.00030 -0.00042 -0.00012 0.00013 D17 -3.13676 -0.00000 -0.00003 -0.00002 -0.00005 -3.13681 D18 3.13604 -0.00000 -0.00002 -0.00004 -0.00006 3.13598 D19 -0.00096 0.00001 -0.00036 0.00036 0.00000 -0.00096 D20 -0.00969 -0.00000 -0.00011 0.00005 -0.00006 -0.00975 D21 -3.11101 -0.00000 -0.00024 0.00014 -0.00010 -3.11111 D22 0.00527 0.00000 0.00008 0.00009 0.00017 0.00544 D23 -3.13429 -0.00000 -0.00007 -0.00006 -0.00013 -3.13442 D24 0.00626 -0.00000 0.00005 -0.00003 0.00002 0.00628 D25 -3.13839 -0.00000 0.00009 -0.00015 -0.00006 -3.13844 D26 0.00334 0.00001 -0.00026 0.00038 0.00012 0.00346 D27 3.14014 -0.00000 0.00009 -0.00004 0.00005 3.14019 D28 -0.00616 -0.00000 0.00013 -0.00022 -0.00009 -0.00625 D29 3.13856 -0.00000 0.00008 -0.00010 -0.00001 3.13855 D30 -0.92306 -0.00001 -0.00011 -0.00002 -0.00013 -0.92320 D31 1.26520 0.00000 -0.00019 0.00011 -0.00007 1.26512 D32 -2.97687 0.00000 -0.00009 0.00004 -0.00005 -2.97691 D33 -2.99012 -0.00000 -0.00021 -0.00009 -0.00030 -2.99042 D34 -0.80186 0.00001 -0.00028 0.00005 -0.00024 -0.80210 D35 1.23926 0.00000 -0.00018 -0.00002 -0.00021 1.23905 D36 1.16429 -0.00001 -0.00009 -0.00002 -0.00011 1.16418 D37 -2.93063 0.00000 -0.00017 0.00011 -0.00005 -2.93069 D38 -0.88951 -0.00000 -0.00006 0.00004 -0.00002 -0.88954 D39 1.14114 -0.00000 -0.00051 0.00011 -0.00040 1.14074 D40 -0.94571 -0.00000 -0.00051 0.00004 -0.00047 -0.94618 D41 -3.04092 -0.00000 -0.00051 0.00005 -0.00046 -3.04138 D42 -3.09406 -0.00000 -0.00046 0.00017 -0.00029 -3.09435 D43 1.10226 -0.00000 -0.00046 0.00010 -0.00035 1.10191 D44 -0.99294 0.00000 -0.00046 0.00012 -0.00035 -0.99328 D45 -0.98035 0.00000 -0.00054 0.00014 -0.00040 -0.98075 D46 -3.06721 0.00000 -0.00054 0.00007 -0.00046 -3.06767 D47 1.12078 0.00000 -0.00054 0.00009 -0.00045 1.12032 D48 -3.10441 0.00000 -0.00034 0.00018 -0.00016 -3.10457 D49 0.04721 0.00000 -0.00028 0.00007 -0.00021 0.04700 D50 1.12504 0.00001 -0.00039 0.00016 -0.00023 1.12481 D51 -2.00652 0.00000 -0.00033 0.00006 -0.00027 -2.00680 D52 -0.99658 -0.00001 -0.00025 0.00016 -0.00009 -0.99666 D53 2.15504 -0.00001 -0.00018 0.00005 -0.00013 2.15491 D54 1.12855 -0.00000 -0.00059 0.00035 -0.00024 1.12831 D55 -0.98115 0.00000 -0.00062 0.00039 -0.00022 -0.98137 D56 -3.06274 -0.00000 -0.00061 0.00037 -0.00024 -3.06298 D57 -1.09251 -0.00001 -0.00052 0.00023 -0.00029 -1.09281 D58 3.08097 -0.00000 -0.00055 0.00027 -0.00028 3.08069 D59 0.99938 -0.00000 -0.00054 0.00025 -0.00029 0.99909 D60 -3.12153 0.00000 -0.00064 0.00038 -0.00026 -3.12179 D61 1.05195 0.00001 -0.00067 0.00042 -0.00024 1.05171 D62 -1.02964 0.00001 -0.00066 0.00040 -0.00026 -1.02989 D63 1.92011 0.00001 0.00025 0.00014 0.00039 1.92049 D64 -1.26437 0.00001 0.00039 0.00005 0.00044 -1.26393 D65 -2.16027 0.00000 0.00018 0.00023 0.00041 -2.15987 D66 0.93843 0.00000 0.00032 0.00014 0.00046 0.93889 D67 -0.11562 -0.00000 0.00023 0.00010 0.00033 -0.11529 D68 2.98308 -0.00001 0.00037 0.00001 0.00038 2.98346 D69 0.00674 0.00000 -0.00003 -0.00003 -0.00007 0.00667 D70 -3.13521 -0.00000 -0.00002 -0.00007 -0.00008 -3.13529 D71 3.13876 0.00000 -0.00009 0.00007 -0.00002 3.13874 D72 -0.00319 -0.00000 -0.00008 0.00004 -0.00004 -0.00323 D73 3.13529 0.00000 0.00004 0.00004 0.00007 3.13537 D74 0.00285 0.00000 0.00006 0.00003 0.00009 0.00294 D75 0.00302 -0.00000 0.00009 -0.00006 0.00003 0.00305 D76 -3.12942 -0.00000 0.00012 -0.00007 0.00004 -3.12938 D77 -3.14048 -0.00000 0.00005 -0.00004 0.00001 -3.14047 D78 0.00159 -0.00000 0.00003 -0.00004 -0.00001 0.00158 D79 0.00146 0.00000 0.00003 -0.00001 0.00003 0.00148 D80 -3.13966 0.00000 0.00001 -0.00000 0.00001 -3.13965 D81 -0.00121 0.00000 -0.00007 0.00006 -0.00001 -0.00122 D82 -3.14020 -0.00000 -0.00002 0.00001 -0.00001 -3.14021 D83 3.13115 0.00000 -0.00009 0.00007 -0.00002 3.13112 D84 -0.00784 -0.00000 -0.00004 0.00002 -0.00002 -0.00786 D85 0.00168 -0.00000 -0.00001 -0.00020 -0.00021 0.00148 D86 -3.13660 -0.00000 -0.00034 -0.00013 -0.00048 -3.13707 D87 3.14107 0.00000 0.00016 -0.00003 0.00012 3.14119 D88 0.00279 -0.00000 -0.00018 0.00003 -0.00015 0.00264 D89 -3.04555 -0.00001 -0.00449 -0.00020 -0.00468 -3.05023 D90 0.09704 -0.00001 -0.00452 -0.00019 -0.00471 0.09232 D91 0.09834 -0.00001 -0.00466 -0.00037 -0.00503 0.09332 D92 -3.04225 -0.00001 -0.00469 -0.00037 -0.00506 -3.04731 D93 -3.14148 0.00000 -0.00000 0.00001 0.00001 -3.14148 D94 0.00059 -0.00000 -0.00000 -0.00000 -0.00000 0.00059 D95 -0.00037 0.00000 0.00002 0.00001 0.00002 -0.00034 D96 -3.14148 -0.00000 0.00002 -0.00000 0.00001 -3.14146 D97 3.14138 -0.00000 0.00002 -0.00003 -0.00001 3.14137 D98 -0.00070 -0.00000 0.00002 -0.00002 -0.00000 -0.00070 D99 -0.00279 -0.00000 -0.00003 0.00001 -0.00001 -0.00281 D100 3.13831 0.00000 -0.00003 0.00003 -0.00000 3.13831 D101 -3.13672 -0.00000 -0.00025 -0.00001 -0.00026 -3.13698 D102 0.01105 -0.00000 -0.00050 -0.00002 -0.00051 0.01054 D103 0.00389 -0.00000 -0.00021 -0.00002 -0.00023 0.00366 D104 -3.13152 -0.00000 -0.00046 -0.00002 -0.00048 -3.13200 D105 3.13763 0.00000 0.00020 0.00002 0.00022 3.13785 D106 -0.00266 -0.00000 0.00016 -0.00001 0.00016 -0.00250 D107 -0.00300 0.00000 0.00017 0.00002 0.00019 -0.00281 D108 3.13990 0.00000 0.00013 -0.00001 0.00013 3.14003 D109 -0.00217 0.00000 0.00011 0.00001 0.00012 -0.00205 D110 -3.14052 -0.00000 -0.00003 -0.00001 -0.00004 -3.14056 D111 3.13335 0.00000 0.00036 0.00001 0.00037 3.13372 D112 -0.00500 0.00000 0.00022 -0.00001 0.00021 -0.00479 D113 0.00040 -0.00000 -0.00003 -0.00001 -0.00004 0.00036 D114 -3.14004 -0.00000 -0.00007 -0.00001 -0.00008 -3.14011 D115 3.14068 0.00000 0.00001 0.00001 0.00002 3.14070 D116 0.00024 0.00000 -0.00003 0.00002 -0.00001 0.00023 D117 -0.00051 0.00000 0.00003 0.00000 0.00003 -0.00048 D118 3.14143 -0.00000 -0.00003 0.00001 -0.00002 3.14140 D119 3.13785 0.00000 0.00017 0.00002 0.00019 3.13803 D120 -0.00340 0.00000 0.00011 0.00002 0.00013 -0.00327 D121 0.00139 -0.00000 -0.00007 0.00000 -0.00007 0.00132 D122 -3.14055 0.00000 -0.00001 -0.00000 -0.00001 -3.14056 D123 -3.14135 -0.00000 -0.00004 -0.00000 -0.00004 -3.14139 D124 -0.00011 0.00000 0.00003 -0.00001 0.00002 -0.00009 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.017220 0.001800 NO RMS Displacement 0.002608 0.001200 NO Predicted change in Energy=-1.218681D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751275 -1.698735 2.555680 2 9 0 -3.579876 -1.147662 1.750228 3 9 0 -7.060371 -1.207297 -1.395933 4 8 0 -0.920913 0.299493 -1.305749 5 7 0 -2.143565 2.082418 0.706530 6 7 0 1.562201 -1.011196 0.217542 7 7 0 -1.830932 2.806494 -0.402901 8 7 0 -3.452965 3.840417 0.772345 9 7 0 8.716956 0.912670 -1.615444 10 6 0 -1.589562 -0.201520 -0.158579 11 6 0 -0.887908 -1.552244 0.236230 12 6 0 -1.453347 0.828978 0.996408 13 6 0 -3.075259 -0.471606 -0.479662 14 6 0 -0.812041 -2.524241 -0.954695 15 6 0 0.483764 -1.366495 0.845713 16 6 0 -3.992353 -0.928676 0.467917 17 6 0 -3.577414 -0.275873 -1.770897 18 6 0 2.669110 -0.965408 1.045846 19 6 0 -5.326575 -1.183234 0.196778 20 6 0 -4.910013 -0.516422 -2.097754 21 6 0 -3.111806 2.717725 1.390927 22 6 0 2.414874 -1.306747 2.350996 23 6 0 -5.757840 -0.966404 -1.101003 24 6 0 3.974116 -0.569360 0.486693 25 6 0 -2.645589 3.846630 -0.319790 26 6 0 5.148046 -0.611388 1.258814 27 6 0 4.064838 -0.136267 -0.846558 28 6 0 6.368640 -0.231540 0.724288 29 6 0 5.281343 0.245538 -1.392973 30 6 0 6.444375 0.201366 -0.609732 31 6 0 7.699600 0.594154 -1.165506 32 1 0 -1.514055 -2.006373 1.005804 33 1 0 -0.396297 1.051243 1.144086 34 1 0 -1.865211 0.441646 1.925461 35 1 0 -0.178570 -2.121680 -1.744036 36 1 0 -1.806304 -2.712993 -1.363195 37 1 0 -0.393201 -3.477071 -0.624572 38 1 0 -1.099897 1.255414 -1.369093 39 1 0 -2.898025 0.066733 -2.539054 40 1 0 -5.995906 -1.535286 0.970233 41 1 0 -5.280813 -0.360669 -3.102508 42 1 0 -3.525198 2.339140 2.312767 43 1 0 3.092509 -1.347885 3.188575 44 1 0 -2.651683 4.626746 -1.065618 45 1 0 5.115723 -0.948480 2.286998 46 1 0 3.168649 -0.101122 -1.450793 47 1 0 7.263897 -0.270577 1.331927 48 1 0 5.335177 0.578460 -2.421962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439741 0.000000 3 F 8.768042 4.692093 0.000000 4 O 4.658301 4.301551 6.322301 0.000000 5 N 5.108480 3.685880 6.278340 2.953467 0.000000 6 N 2.568502 5.367374 8.774423 3.194398 4.852037 7 N 5.976461 4.830127 6.666608 2.815728 1.361200 8 N 7.179005 5.084613 6.572231 4.823681 2.193039 9 N 9.363215 12.914519 15.920632 9.662320 11.167399 10 C 3.884375 2.915489 5.698454 1.419192 2.504337 11 C 2.843981 3.114894 6.393922 2.409921 3.874096 12 C 3.698786 2.999579 6.427164 2.421522 1.459981 13 C 5.036021 2.384135 4.154746 2.432739 2.966166 14 C 3.930414 4.107613 6.400832 2.847554 5.074833 15 C 1.762365 4.168838 7.871741 3.062258 4.337884 16 C 5.239633 1.364703 3.600597 3.753403 3.541417 17 C 6.283419 3.627443 3.624795 2.757609 3.708787 18 C 2.548619 6.291199 10.034121 4.474175 5.706682 19 C 6.539910 2.337827 2.354433 4.885277 4.588669 20 C 7.423106 4.120036 2.365143 4.148001 4.719239 21 C 5.982070 3.910166 6.226038 4.233192 1.345178 22 C 1.721369 6.026877 10.189683 5.203774 5.913550 23 C 7.501747 3.592478 1.357056 5.004026 5.062161 24 C 3.992856 7.680738 11.212098 5.284795 6.671302 25 C 7.110420 5.486421 6.796364 4.065563 2.101857 26 C 4.711240 8.758179 12.507927 6.651237 7.792894 27 C 4.999623 8.136822 11.190139 5.025780 6.773398 28 C 6.087811 10.043147 13.630326 7.585554 8.821131 29 C 6.316136 9.504837 12.426933 6.203105 7.931665 30 C 6.785397 10.386284 13.600758 7.398753 8.889523 31 C 8.208763 11.779729 14.871284 8.626688 10.129529 32 H 2.761970 2.357788 6.096596 3.318451 4.147777 33 H 3.297256 3.916346 7.480814 2.615730 2.075505 34 H 3.438664 2.344500 6.382817 3.369366 2.062863 35 H 4.419395 4.972672 6.951004 2.570068 5.247944 36 H 4.788268 3.910143 5.465658 3.140429 5.233878 37 H 3.819202 4.606595 7.085056 3.873618 5.978588 38 H 5.249541 4.653519 6.449257 0.974594 2.466048 39 H 6.510805 4.509725 4.500556 2.341835 3.894356 40 H 6.932878 2.568238 2.615226 5.856796 5.291300 41 H 8.378043 5.202076 2.606915 4.761605 5.506339 42 H 5.886566 3.532312 6.231302 4.902664 2.134200 43 H 2.450517 6.828591 11.140847 6.246629 6.733796 44 H 8.043981 6.491096 7.319953 4.666728 3.142021 45 H 4.436607 8.714427 12.723531 7.134862 8.023808 46 H 4.944481 7.542173 10.288804 4.111697 6.135268 47 H 6.778750 10.887225 14.611753 8.618203 9.717410 48 H 7.139657 9.993240 12.565480 6.361008 8.245055 6 7 8 9 10 6 N 0.000000 7 N 5.145198 0.000000 8 N 6.999846 2.254150 0.000000 9 N 7.632275 10.784933 12.742850 0.000000 10 C 3.275768 3.027557 4.547103 10.468439 0.000000 11 C 2.509207 4.505151 5.995642 10.087513 1.572465 12 C 3.617513 2.451777 3.621801 10.500659 1.553858 13 C 4.720517 3.507162 4.505965 11.927387 1.543805 14 C 3.049667 5.455213 7.103943 10.151391 2.575533 15 C 1.297637 4.932616 6.528028 8.890295 2.581560 16 C 5.560806 4.402449 4.809143 13.009900 2.587403 17 C 5.559697 3.797710 4.840187 12.352666 2.560596 18 C 1.383268 6.047850 7.787847 6.869214 4.491153 19 C 6.890955 5.338265 5.392473 14.314250 3.880117 20 C 6.891658 4.836842 5.416872 13.710187 3.858103 21 C 6.093277 2.205978 1.326450 12.337590 3.638706 22 C 2.316469 6.521470 7.963477 7.770116 4.853349 23 C 7.437981 5.490238 5.650434 14.605318 4.341399 24 C 2.466778 6.773946 8.642294 5.395362 5.613038 25 C 6.449239 1.323803 1.358180 11.806535 4.186729 26 C 3.755314 7.946656 9.697041 4.829206 6.897272 27 C 2.856747 6.604300 8.657495 4.830493 5.696474 28 C 4.895560 8.816643 10.632359 3.506873 8.007080 29 C 4.243249 7.623857 9.690196 3.506850 6.995208 30 C 5.098070 8.678144 10.635326 2.584963 8.056675 31 C 6.492892 9.813616 11.775958 1.157113 9.377395 32 H 3.327925 5.024794 6.164319 10.957434 2.149182 33 H 2.991296 2.744495 4.154624 9.522899 2.165695 34 H 4.095716 3.318878 3.924574 11.168802 2.198378 35 H 2.848025 5.368039 7.252615 9.399692 2.862095 36 H 4.091658 5.602456 7.086551 11.133197 2.793846 37 H 3.257805 6.449759 8.053518 10.161035 3.518190 38 H 3.839492 1.968194 4.099381 9.825923 1.956470 39 H 5.352977 3.634299 5.051140 11.682314 2.729596 40 H 7.613553 6.171188 5.950117 15.137587 4.740149 41 H 7.633660 5.405597 6.000386 14.134013 4.724128 42 H 6.441766 3.234781 2.152196 12.935841 4.038464 43 H 3.358905 7.375490 8.694819 7.734540 5.868508 44 H 7.154698 2.103840 2.153712 11.972578 5.026229 45 H 4.112676 8.342147 9.932277 5.626883 7.176326 46 H 2.488424 5.877765 8.020214 5.642570 4.931579 47 H 5.856595 9.756736 11.491933 3.492628 8.978314 48 H 4.871277 7.771349 9.903302 3.492649 7.326888 11 12 13 14 15 11 C 0.000000 12 C 2.562773 0.000000 13 C 2.542594 2.549687 0.000000 14 C 1.539102 3.932194 3.092106 0.000000 15 C 1.512435 2.931759 3.901807 2.502191 0.000000 16 C 3.174916 3.132922 1.395665 3.831975 4.513318 17 C 3.590421 3.659281 1.399199 3.656314 4.952704 18 C 3.694893 4.496322 5.963957 4.307034 2.230842 19 C 4.454154 4.437376 2.456097 4.848217 5.849338 20 C 4.764214 4.830371 2.446744 4.704391 6.203182 21 C 4.950927 2.544307 3.697603 6.186199 5.468660 22 C 3.929488 4.621618 6.233109 4.777329 2.449210 23 C 5.084057 5.113823 2.797701 5.187406 6.550374 24 C 4.966696 5.627833 7.115973 5.367165 3.598176 25 C 5.704948 3.501435 4.342503 6.659804 6.190955 26 C 6.193839 6.761797 8.406223 6.639373 4.743033 27 C 5.263755 5.897337 7.157377 5.431212 4.147449 28 C 7.391884 7.898241 9.523358 7.722541 5.994550 29 C 6.629177 7.169769 8.436897 6.707690 5.534178 30 C 7.586381 8.083786 9.544278 7.759092 6.332882 31 C 8.961986 9.407734 10.849139 9.067352 7.743219 32 H 1.091117 2.836016 2.645652 2.145826 2.103891 33 H 2.800719 1.090213 3.483169 4.166751 2.590173 34 H 2.790021 1.087565 2.843037 4.266257 3.154824 35 H 2.179190 4.223916 3.565416 1.089219 2.777731 36 H 2.179208 4.270581 2.722994 1.091356 3.454959 37 H 2.165796 4.721603 4.030788 1.091922 2.717597 38 H 3.241133 2.429480 2.770513 3.813185 3.779915 39 H 3.789968 3.894561 2.135957 3.684381 4.994726 40 H 5.160493 5.121062 3.429838 5.617458 6.483064 41 H 5.644877 5.732877 3.428717 5.409627 7.059072 42 H 5.139083 2.882006 3.987530 6.456779 5.652942 43 H 4.960023 5.496284 7.229467 5.813435 3.506409 44 H 6.556343 4.484530 5.149365 7.384660 7.028738 45 H 6.372894 6.926591 8.658754 6.937579 4.868992 46 H 4.626820 5.311941 6.329829 4.686525 3.752828 47 H 8.324371 8.792720 10.498591 8.690709 6.885320 48 H 7.094553 7.604740 8.695436 7.040449 6.164151 16 17 18 19 20 16 C 0.000000 17 C 2.368673 0.000000 18 C 6.686586 6.886840 0.000000 19 C 1.385087 2.784710 8.043590 0.000000 20 C 2.755852 1.393025 8.217476 2.425498 0.000000 21 C 3.863100 4.378989 6.863202 4.642055 5.085681 22 C 6.688907 7.345762 1.372794 8.036538 8.606391 23 C 2.362176 2.383243 8.696116 1.384644 1.383766 24 C 7.974590 7.887233 1.473956 9.325435 9.252563 25 C 5.023723 4.468673 7.298403 5.723116 5.227332 26 C 9.180037 9.242585 2.513128 10.543843 10.603779 27 C 8.202078 7.699215 2.493336 9.507015 9.069618 28 C 10.387584 10.254361 3.785298 11.745725 11.629837 29 C 9.531166 8.882133 3.773327 10.821120 10.244074 30 C 10.552896 10.100115 4.284266 11.879514 11.473952 31 C 11.903313 11.326716 5.712106 13.217268 12.692707 32 H 2.755488 3.868093 4.310926 3.983389 4.835758 33 H 4.160396 4.514185 3.670593 5.495264 5.774144 34 H 2.920094 4.136367 4.828415 4.196382 5.135657 35 H 4.567377 3.867799 4.150866 5.581164 5.008844 36 H 3.363862 3.040166 5.374650 4.143186 3.872663 37 H 4.543318 4.658427 4.298429 5.502225 5.597973 38 H 4.063392 2.940133 4.996939 5.124819 4.264662 39 H 3.351158 1.081209 6.701478 3.865882 2.140774 40 H 2.152794 3.866396 8.684064 1.081747 3.410249 41 H 3.838059 2.163781 8.987537 3.400587 1.082258 42 H 3.781577 4.849467 7.134043 4.486590 5.433659 43 H 7.600855 8.380540 2.217396 8.936384 9.626889 44 H 5.917080 5.038856 8.002581 6.519553 5.711177 45 H 9.287976 9.617149 2.743477 10.652030 10.951170 46 H 7.459641 6.755914 2.688817 8.720911 8.115160 47 H 11.308526 11.276594 4.655825 12.674443 12.650187 48 H 9.880570 8.977085 4.638657 11.119097 10.308628 21 22 23 24 25 21 C 0.000000 22 C 6.903789 0.000000 23 C 5.175327 8.878366 0.000000 24 C 7.863387 2.539804 9.868606 0.000000 25 C 2.101984 7.700563 5.784608 7.998241 0.000000 26 C 8.906492 3.024337 11.163921 1.405721 9.116285 27 C 8.040885 3.783749 9.860977 1.404762 7.821175 28 C 9.950951 4.408459 12.285081 2.429881 9.948763 29 C 9.181872 4.964226 11.109348 2.430236 8.772448 30 C 10.082425 5.222758 12.267807 2.810400 9.797931 31 C 11.310677 6.626277 13.547775 4.238250 10.877351 32 H 5.001822 4.211354 4.850760 5.696885 6.106980 33 H 3.195635 3.862568 6.152842 4.707338 3.875104 34 H 2.649577 4.642961 5.127830 6.098354 4.152596 35 H 6.469289 4.915216 5.733795 4.962927 6.613273 36 H 6.227537 5.795781 4.328274 6.436653 6.694905 37 H 7.058933 4.631371 5.942203 5.363128 7.668294 38 H 3.715352 5.723403 5.167667 5.702573 3.194464 39 H 4.745335 7.350233 3.363615 7.535653 4.390499 40 H 5.155882 8.526426 2.161092 10.028367 6.469452 41 H 5.862768 9.479418 2.144876 9.928727 5.691159 42 H 1.078892 6.969821 5.250251 8.248249 3.158574 43 H 7.632448 1.078157 9.842494 2.946778 8.498081 44 H 3.144946 8.517604 6.397874 8.562149 1.079295 45 H 9.051864 2.725260 11.389173 2.165202 9.488224 46 H 7.447509 4.058979 8.975148 2.149854 7.118235 47 H 10.797622 5.062132 13.265329 3.409744 10.857139 48 H 9.511367 5.904516 11.277702 3.410316 8.876524 26 27 28 29 30 26 C 0.000000 27 C 2.414885 0.000000 28 C 1.385587 2.790007 0.000000 29 C 2.789994 1.387166 2.427471 0.000000 30 C 2.415058 2.415011 1.404548 1.402875 0.000000 31 C 3.720362 3.721121 2.454496 2.453822 1.427851 32 H 6.811284 6.168678 8.084934 7.550012 8.415503 33 H 5.789408 5.027383 6.898271 6.270681 7.112874 34 H 7.123137 6.571420 8.348191 7.881859 8.691039 35 H 6.298487 4.770099 7.247842 5.961344 7.109613 36 H 7.723643 6.432476 8.794595 7.680400 8.782648 37 H 6.516495 5.575335 7.620721 6.829986 7.764249 38 H 7.030479 5.374412 7.897615 6.460700 7.655304 39 H 8.923167 7.168488 9.829010 8.261207 9.540485 40 H 11.185908 10.318748 12.435523 11.659006 12.659891 41 H 11.306861 9.616697 12.262577 10.716770 12.000411 42 H 9.221800 8.585897 10.345032 9.781147 10.606765 43 H 2.914041 4.323857 4.248760 5.321708 5.297388 44 H 9.678678 8.236865 10.400622 9.068355 10.125714 45 H 1.082515 3.403414 2.127408 3.872376 3.387995 46 H 3.394165 1.081430 3.871425 2.141727 3.395477 47 H 2.144370 3.872701 1.082697 3.409101 2.159719 48 H 3.872838 2.146274 3.409258 1.082845 2.157938 31 32 33 34 35 31 C 0.000000 32 H 9.816760 0.000000 33 H 8.431293 3.258453 0.000000 34 H 10.053007 2.638537 1.771966 0.000000 35 H 8.353204 3.059156 4.296056 4.783367 0.000000 36 H 10.066704 2.489352 4.737515 4.557464 1.773192 37 H 9.075292 2.465236 4.861459 4.901614 1.770974 38 H 8.826656 4.055973 2.617787 3.478794 3.520538 39 H 10.699274 4.333492 4.559981 4.597734 3.580033 40 H 14.023651 4.506681 6.170573 4.677965 6.446123 41 H 13.158830 5.811629 6.624617 6.131111 5.565922 42 H 11.880212 4.963500 3.579736 2.550695 6.896120 43 H 6.629844 5.139897 4.701864 5.420044 5.969035 44 H 11.109493 7.041538 4.770092 5.203859 7.219265 45 H 4.579948 6.834805 5.973903 7.127174 6.756862 46 H 4.592855 5.620727 4.557432 6.085510 3.920781 47 H 2.678576 8.953870 7.775671 9.176064 8.263077 48 H 2.677578 8.083497 6.766833 8.412158 6.176710 36 37 38 39 40 36 H 0.000000 37 H 1.768117 0.000000 38 H 4.030795 4.842535 0.000000 39 H 3.209576 4.743198 2.452557 0.000000 40 H 4.938081 6.140377 6.101751 4.947568 0.000000 41 H 4.542120 6.304037 4.805883 2.485525 4.298640 42 H 6.480073 7.229500 4.540114 5.394196 4.787272 43 H 6.824991 5.587817 6.717572 8.407936 9.357107 44 H 7.394254 8.424198 3.723710 4.798481 7.300628 45 H 8.021962 6.724527 7.540430 9.409655 11.204754 46 H 5.619583 4.976590 4.479659 6.165795 9.586828 47 H 9.772288 8.528813 8.920605 10.879473 13.324889 48 H 7.934444 7.245154 6.555683 8.249921 12.015338 41 42 43 44 45 41 H 0.000000 42 H 6.300505 0.000000 43 H 10.519737 7.625958 0.000000 44 H 5.994628 4.172488 9.316122 0.000000 45 H 11.725198 9.245249 2.250724 10.131919 0.000000 46 H 8.613300 8.057720 4.804576 7.508486 4.298860 47 H 13.305716 11.143484 4.691291 11.315949 2.446705 48 H 10.679155 10.199210 6.341805 9.056391 4.955201 46 47 48 46 H 0.000000 47 H 4.954119 0.000000 48 H 2.469584 4.304939 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2701352 0.0615843 0.0586362 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 3072.8705204754 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-24775.chk" B after Tr= 0.000053 -0.000120 -0.000025 Rot= 1.000000 -0.000095 -0.000009 0.000009 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 3.55D-15 for 544. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2280 2162. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 109. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2291 79. Error on total polarization charges = 0.02260 SCF Done: E(RB3LYP) = -1795.82579880 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000024820 -0.000002915 -0.000073913 2 9 -0.000015938 0.000001188 -0.000016680 3 9 -0.000086946 -0.000013075 -0.000015595 4 8 0.000014723 0.000013445 -0.000027059 5 7 -0.000031928 0.000028262 0.000095015 6 7 0.000015169 0.000001371 0.000027266 7 7 0.000014674 0.000005443 -0.000035979 8 7 0.000030244 -0.000019499 -0.000036030 9 7 -0.000064730 -0.000012440 0.000022824 10 6 -0.000002173 -0.000044327 0.000078277 11 6 -0.000001648 0.000030264 -0.000025987 12 6 0.000001415 0.000011728 -0.000036375 13 6 -0.000016959 0.000010906 -0.000099875 14 6 0.000005156 -0.000020867 -0.000010057 15 6 0.000005799 -0.000006694 0.000065161 16 6 0.000005182 -0.000014972 0.000064489 17 6 0.000020314 0.000004585 0.000024053 18 6 -0.000016404 0.000003475 -0.000024286 19 6 -0.000050171 -0.000006988 -0.000011194 20 6 -0.000072847 -0.000022355 0.000005732 21 6 0.000016875 -0.000052632 -0.000011975 22 6 0.000008354 -0.000003246 0.000030753 23 6 0.000160097 0.000033604 0.000013250 24 6 0.000018559 -0.000005373 -0.000011034 25 6 -0.000014776 0.000028619 0.000020514 26 6 0.000015134 0.000018950 -0.000025238 27 6 -0.000010076 0.000000882 -0.000014479 28 6 -0.000052423 -0.000011607 -0.000005000 29 6 0.000012817 -0.000009409 0.000038647 30 6 -0.000008539 0.000007316 -0.000014144 31 6 0.000084195 0.000016906 -0.000031158 32 1 0.000013286 -0.000018951 0.000013200 33 1 -0.000000306 0.000003514 -0.000005984 34 1 0.000004983 0.000001546 0.000001427 35 1 -0.000003901 0.000004293 0.000008671 36 1 -0.000005697 0.000003277 -0.000005955 37 1 -0.000003733 -0.000001162 -0.000008073 38 1 0.000006091 0.000018740 -0.000002329 39 1 0.000011946 0.000006294 0.000011572 40 1 0.000005499 -0.000000704 0.000001090 41 1 0.000001813 0.000002713 0.000005608 42 1 -0.000006680 0.000006401 0.000013926 43 1 0.000014655 -0.000002567 -0.000008214 44 1 -0.000004100 0.000006502 0.000003490 45 1 -0.000002585 -0.000005963 0.000017916 46 1 0.000002098 -0.000000397 0.000001764 47 1 0.000009643 0.000000215 0.000002827 48 1 -0.000001343 0.000005703 -0.000010859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160097 RMS 0.000029915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089210 RMS 0.000013900 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= -2.19D-07 DEPred=-1.22D-07 R= 1.79D+00 Trust test= 1.79D+00 RLast= 1.01D-02 DXMaxT set to 3.76D-01 ITU= 0 0 0 0 0 0 1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00042 0.00259 0.00317 0.00369 0.00642 Eigenvalues --- 0.00803 0.00888 0.01223 0.01442 0.01494 Eigenvalues --- 0.01624 0.01757 0.01758 0.02015 0.02035 Eigenvalues --- 0.02050 0.02110 0.02115 0.02140 0.02151 Eigenvalues --- 0.02153 0.02156 0.02162 0.02187 0.02193 Eigenvalues --- 0.02228 0.02242 0.02280 0.02284 0.02296 Eigenvalues --- 0.02363 0.02470 0.02483 0.02902 0.03262 Eigenvalues --- 0.03676 0.04625 0.04788 0.05107 0.05422 Eigenvalues --- 0.05490 0.05607 0.05693 0.05868 0.06203 Eigenvalues --- 0.07087 0.07805 0.08745 0.09441 0.12951 Eigenvalues --- 0.14914 0.15893 0.15979 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16002 0.16005 0.16019 Eigenvalues --- 0.16024 0.16048 0.16129 0.16423 0.17302 Eigenvalues --- 0.17622 0.18868 0.19272 0.21798 0.22167 Eigenvalues --- 0.22530 0.23165 0.23574 0.23780 0.23964 Eigenvalues --- 0.24098 0.24461 0.24882 0.24985 0.25002 Eigenvalues --- 0.25074 0.25322 0.25368 0.25748 0.25847 Eigenvalues --- 0.26949 0.27076 0.28101 0.28585 0.29933 Eigenvalues --- 0.31043 0.31785 0.33115 0.33738 0.34585 Eigenvalues --- 0.34706 0.34764 0.34860 0.35054 0.35282 Eigenvalues --- 0.35385 0.35630 0.35651 0.35708 0.35760 Eigenvalues --- 0.35791 0.35832 0.36083 0.36179 0.36344 Eigenvalues --- 0.36421 0.38318 0.41006 0.41428 0.41941 Eigenvalues --- 0.42671 0.43043 0.44232 0.45188 0.45531 Eigenvalues --- 0.46314 0.46589 0.46981 0.47382 0.47585 Eigenvalues --- 0.47776 0.48259 0.48661 0.49704 0.50664 Eigenvalues --- 0.52062 0.53076 0.54111 0.59566 0.61507 Eigenvalues --- 0.64623 0.74189 1.37965 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-5.80684573D-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: 1.79146 0.35192 -0.59183 -0.55156 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00507212 RMS(Int)= 0.00001231 Iteration 2 RMS(Cart)= 0.00002058 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 3.33039 -0.00006 0.00040 -0.00025 0.00014 3.33053 R2 3.25292 0.00002 -0.00021 0.00003 -0.00018 3.25274 R3 2.57892 -0.00002 0.00013 -0.00008 0.00006 2.57897 R4 2.56446 0.00009 -0.00022 0.00023 0.00000 2.56447 R5 2.68188 0.00005 -0.00025 0.00016 -0.00009 2.68179 R6 1.84171 0.00002 -0.00002 0.00003 0.00001 1.84172 R7 2.57229 0.00005 -0.00014 0.00009 -0.00006 2.57224 R8 2.75896 -0.00000 0.00007 0.00003 0.00010 2.75906 R9 2.54202 -0.00004 0.00003 -0.00010 -0.00007 2.54195 R10 2.45218 -0.00000 -0.00007 0.00004 -0.00003 2.45215 R11 2.61400 -0.00002 0.00018 -0.00006 0.00012 2.61412 R12 2.50163 0.00001 -0.00008 0.00002 -0.00007 2.50156 R13 2.50663 0.00001 0.00002 0.00005 0.00008 2.50670 R14 2.56659 -0.00003 0.00016 -0.00006 0.00010 2.56669 R15 2.18663 -0.00007 0.00007 -0.00004 0.00003 2.18666 R16 2.97153 0.00001 -0.00007 -0.00003 -0.00011 2.97142 R17 2.93637 0.00000 0.00000 -0.00001 -0.00001 2.93635 R18 2.91737 0.00004 -0.00017 0.00006 -0.00011 2.91726 R19 2.90848 0.00002 -0.00008 0.00004 -0.00004 2.90844 R20 2.85809 0.00001 -0.00010 0.00004 -0.00006 2.85803 R21 2.06191 0.00001 -0.00003 0.00003 0.00000 2.06192 R22 2.06020 -0.00000 0.00001 -0.00001 0.00000 2.06021 R23 2.05520 -0.00000 0.00000 0.00001 0.00001 2.05521 R24 2.63742 0.00005 -0.00020 0.00010 -0.00010 2.63732 R25 2.64410 -0.00003 0.00014 -0.00007 0.00006 2.64416 R26 2.05833 -0.00001 0.00004 -0.00002 0.00002 2.05835 R27 2.06236 0.00001 0.00001 0.00001 0.00003 2.06239 R28 2.06343 -0.00000 0.00003 -0.00001 0.00002 2.06345 R29 2.61744 0.00001 0.00005 0.00002 0.00007 2.61750 R30 2.63244 0.00003 -0.00011 0.00007 -0.00004 2.63240 R31 2.04319 0.00000 -0.00000 0.00000 0.00000 2.04319 R32 2.59421 0.00001 -0.00004 0.00004 -0.00000 2.59420 R33 2.78537 0.00001 -0.00008 0.00002 -0.00007 2.78531 R34 2.61660 -0.00002 -0.00005 -0.00004 -0.00009 2.61651 R35 2.04421 -0.00000 0.00001 -0.00001 -0.00000 2.04420 R36 2.61494 -0.00004 0.00017 -0.00010 0.00008 2.61502 R37 2.04517 -0.00001 0.00001 -0.00002 -0.00001 2.04516 R38 2.03881 0.00001 -0.00001 0.00001 0.00000 2.03882 R39 2.03742 0.00000 -0.00003 0.00001 -0.00002 2.03740 R40 2.65643 -0.00001 0.00006 -0.00001 0.00005 2.65648 R41 2.65462 -0.00000 -0.00004 -0.00000 -0.00004 2.65458 R42 2.03957 0.00001 -0.00001 0.00001 0.00000 2.03958 R43 2.61838 -0.00003 0.00008 -0.00005 0.00004 2.61842 R44 2.04566 0.00002 -0.00004 0.00004 -0.00000 2.04565 R45 2.62136 0.00000 0.00002 0.00001 0.00003 2.62140 R46 2.04361 -0.00000 0.00002 -0.00001 0.00001 2.04362 R47 2.65421 0.00000 -0.00004 0.00001 -0.00004 2.65418 R48 2.04600 0.00001 -0.00005 0.00002 -0.00003 2.04598 R49 2.65105 -0.00002 0.00003 -0.00002 0.00000 2.65105 R50 2.04628 0.00001 -0.00005 0.00002 -0.00003 2.04625 R51 2.69825 0.00002 -0.00004 0.00003 -0.00001 2.69823 A1 1.55919 0.00001 -0.00008 0.00006 -0.00002 1.55917 A2 1.88838 0.00001 0.00003 0.00000 0.00003 1.88841 A3 2.10590 -0.00002 0.00010 -0.00003 0.00007 2.10597 A4 1.90579 0.00001 0.00000 0.00001 0.00002 1.90581 A5 2.27148 0.00001 -0.00011 0.00002 -0.00009 2.27139 A6 1.96517 0.00001 0.00004 -0.00000 0.00004 1.96521 A7 1.79820 -0.00001 0.00006 -0.00000 0.00006 1.79825 A8 1.79874 0.00003 -0.00009 0.00006 -0.00003 1.79871 A9 1.87126 -0.00000 0.00009 -0.00003 0.00006 1.87132 A10 1.90224 -0.00002 0.00024 -0.00010 0.00015 1.90238 A11 1.92523 0.00000 -0.00001 -0.00005 -0.00005 1.92518 A12 1.92189 0.00002 -0.00017 0.00013 -0.00004 1.92185 A13 1.90854 -0.00000 0.00002 0.00003 0.00005 1.90859 A14 1.93369 0.00000 -0.00017 0.00001 -0.00016 1.93353 A15 1.95002 -0.00001 -0.00003 -0.00001 -0.00003 1.94998 A16 1.98271 0.00000 -0.00000 0.00006 0.00005 1.98277 A17 1.85307 0.00001 -0.00005 0.00010 0.00005 1.85311 A18 1.92269 0.00001 -0.00002 0.00007 0.00005 1.92274 A19 1.88724 -0.00000 -0.00003 -0.00008 -0.00011 1.88713 A20 1.86224 -0.00001 0.00014 -0.00014 -0.00001 1.86224 A21 1.96096 0.00001 -0.00004 0.00004 -0.00000 1.96096 A22 1.88624 -0.00001 -0.00005 -0.00001 -0.00006 1.88618 A23 1.87165 -0.00000 0.00005 -0.00004 0.00000 1.87166 A24 1.89746 -0.00000 0.00022 0.00001 0.00023 1.89770 A25 1.94505 -0.00000 -0.00014 0.00000 -0.00013 1.94492 A26 1.90083 0.00000 -0.00004 -0.00000 -0.00004 1.90079 A27 2.15131 -0.00000 0.00021 -0.00012 0.00008 2.15140 A28 2.10929 0.00000 -0.00007 0.00006 -0.00001 2.10927 A29 2.02255 0.00000 -0.00013 0.00006 -0.00007 2.02248 A30 1.93479 -0.00001 0.00013 -0.00004 0.00009 1.93488 A31 1.93258 -0.00000 -0.00000 -0.00002 -0.00002 1.93256 A32 1.91352 0.00001 0.00002 0.00005 0.00007 1.91359 A33 1.89918 0.00000 -0.00004 -0.00001 -0.00006 1.89912 A34 1.89496 0.00000 -0.00010 0.00002 -0.00008 1.89488 A35 1.88778 -0.00000 -0.00001 0.00001 -0.00001 1.88777 A36 1.97704 -0.00000 -0.00005 0.00001 -0.00004 1.97700 A37 2.10077 -0.00000 -0.00018 -0.00001 -0.00019 2.10058 A38 2.20468 0.00000 0.00024 -0.00001 0.00023 2.20491 A39 2.08507 0.00002 -0.00004 0.00003 -0.00001 2.08505 A40 2.03263 -0.00001 -0.00009 0.00003 -0.00006 2.03257 A41 2.16549 -0.00001 0.00014 -0.00006 0.00008 2.16556 A42 2.13613 -0.00000 0.00003 -0.00002 0.00001 2.13614 A43 2.06514 -0.00002 0.00017 -0.00004 0.00013 2.06528 A44 2.08188 0.00002 -0.00020 0.00006 -0.00014 2.08173 A45 1.99640 -0.00001 -0.00012 0.00001 -0.00012 1.99628 A46 2.08314 0.00000 -0.00006 0.00001 -0.00005 2.08309 A47 2.20364 0.00000 0.00018 -0.00002 0.00017 2.20381 A48 2.04285 -0.00001 0.00007 -0.00006 0.00000 2.04286 A49 2.11282 0.00000 -0.00009 -0.00000 -0.00009 2.11273 A50 2.12751 0.00001 0.00002 0.00006 0.00009 2.12759 A51 2.06378 -0.00001 0.00011 -0.00007 0.00004 2.06382 A52 2.11851 0.00000 -0.00008 0.00000 -0.00008 2.11843 A53 2.10089 0.00000 -0.00003 0.00007 0.00004 2.10093 A54 1.92580 -0.00002 0.00003 -0.00003 -0.00000 1.92580 A55 2.14693 0.00002 -0.00017 0.00009 -0.00008 2.14685 A56 2.21044 -0.00000 0.00014 -0.00006 0.00008 2.21052 A57 1.92693 -0.00002 0.00021 -0.00008 0.00014 1.92706 A58 2.10175 0.00002 -0.00035 0.00011 -0.00024 2.10151 A59 2.25450 -0.00001 0.00013 -0.00003 0.00010 2.25461 A60 2.06559 -0.00002 0.00015 -0.00009 0.00006 2.06565 A61 2.08203 -0.00001 0.00006 -0.00006 -0.00000 2.08203 A62 2.13557 0.00003 -0.00021 0.00015 -0.00006 2.13551 A63 2.12114 -0.00001 0.00023 -0.00005 0.00018 2.12133 A64 2.09447 0.00001 -0.00009 0.00005 -0.00004 2.09442 A65 2.06757 0.00000 -0.00014 0.00001 -0.00014 2.06743 A66 1.99623 -0.00002 0.00000 -0.00004 -0.00004 1.99618 A67 2.12705 0.00001 0.00002 0.00005 0.00007 2.12712 A68 2.15991 0.00000 -0.00002 -0.00000 -0.00003 2.15988 A69 2.11247 -0.00000 0.00005 -0.00000 0.00004 2.11252 A70 2.10143 -0.00000 0.00020 -0.00001 0.00018 2.10161 A71 2.06927 0.00000 -0.00024 0.00002 -0.00022 2.06905 A72 2.11221 -0.00001 0.00014 -0.00002 0.00012 2.11233 A73 2.07921 0.00000 -0.00003 0.00003 -0.00000 2.07921 A74 2.09176 0.00001 -0.00011 -0.00001 -0.00012 2.09165 A75 2.09255 0.00001 0.00002 0.00003 0.00005 2.09260 A76 2.09673 -0.00000 -0.00007 -0.00002 -0.00009 2.09664 A77 2.09390 -0.00001 0.00005 -0.00002 0.00004 2.09394 A78 2.09261 0.00001 -0.00004 0.00003 -0.00001 2.09260 A79 2.09733 -0.00001 0.00003 -0.00004 -0.00001 2.09732 A80 2.09325 -0.00000 0.00001 0.00000 0.00001 2.09326 A81 2.08895 -0.00002 -0.00003 -0.00004 -0.00007 2.08888 A82 2.09657 0.00001 0.00003 0.00003 0.00006 2.09664 A83 2.09766 0.00001 -0.00001 0.00001 0.00000 2.09767 A84 3.14123 0.00001 -0.00009 0.00013 0.00004 3.14127 A85 3.14126 -0.00001 0.00039 -0.00039 0.00000 3.14127 D1 0.00897 0.00000 -0.00001 0.00011 0.00010 0.00907 D2 3.11299 0.00000 0.00018 -0.00001 0.00018 3.11316 D3 -0.00555 -0.00000 0.00014 -0.00008 0.00006 -0.00549 D4 3.13331 0.00000 0.00063 0.00002 0.00066 3.13396 D5 -2.77881 -0.00000 0.00078 -0.00026 0.00052 -2.77830 D6 -0.69890 0.00001 0.00076 -0.00017 0.00059 -0.69831 D7 1.42772 0.00000 0.00070 -0.00026 0.00045 1.42817 D8 -3.14024 -0.00000 0.00021 -0.00004 0.00017 -3.14007 D9 -0.00375 0.00000 -0.00020 0.00019 -0.00001 -0.00376 D10 -1.00445 -0.00000 0.00044 -0.00014 0.00030 -1.00415 D11 1.08900 -0.00000 0.00066 -0.00011 0.00055 1.08954 D12 3.13574 -0.00000 0.00061 -0.00014 0.00047 3.13621 D13 2.14344 -0.00001 0.00094 -0.00042 0.00052 2.14396 D14 -2.04629 -0.00001 0.00116 -0.00039 0.00077 -2.04553 D15 0.00046 -0.00001 0.00111 -0.00042 0.00069 0.00114 D16 0.00013 -0.00000 0.00021 -0.00018 0.00004 0.00017 D17 -3.13681 -0.00000 -0.00006 -0.00005 -0.00011 -3.13693 D18 3.13598 0.00000 -0.00024 0.00008 -0.00016 3.13582 D19 -0.00096 0.00001 -0.00052 0.00021 -0.00031 -0.00127 D20 -0.00975 -0.00000 -0.00013 -0.00010 -0.00023 -0.00998 D21 -3.11111 -0.00000 -0.00032 0.00002 -0.00030 -3.11141 D22 0.00544 -0.00000 0.00025 0.00004 0.00029 0.00573 D23 -3.13442 -0.00000 -0.00019 -0.00001 -0.00020 -3.13462 D24 0.00628 -0.00001 0.00012 -0.00015 -0.00003 0.00625 D25 -3.13844 -0.00000 0.00006 -0.00005 0.00001 -3.13844 D26 0.00346 -0.00000 -0.00013 0.00008 -0.00005 0.00341 D27 3.14019 -0.00000 0.00016 -0.00005 0.00011 3.14030 D28 -0.00625 0.00001 0.00000 0.00005 0.00005 -0.00619 D29 3.13855 -0.00000 0.00007 -0.00005 0.00002 3.13856 D30 -0.92320 -0.00001 -0.00015 0.00008 -0.00007 -0.92326 D31 1.26512 0.00000 -0.00020 0.00021 0.00001 1.26513 D32 -2.97691 -0.00000 -0.00007 0.00013 0.00006 -2.97686 D33 -2.99042 0.00001 -0.00040 0.00014 -0.00026 -2.99068 D34 -0.80210 0.00001 -0.00045 0.00027 -0.00018 -0.80228 D35 1.23905 0.00001 -0.00032 0.00019 -0.00013 1.23892 D36 1.16418 -0.00001 -0.00010 0.00003 -0.00007 1.16411 D37 -2.93069 -0.00000 -0.00015 0.00016 0.00001 -2.93067 D38 -0.88954 -0.00001 -0.00001 0.00007 0.00006 -0.88948 D39 1.14074 -0.00000 -0.00076 0.00028 -0.00047 1.14026 D40 -0.94618 0.00000 -0.00082 0.00026 -0.00055 -0.94674 D41 -3.04138 0.00000 -0.00082 0.00025 -0.00057 -3.04194 D42 -3.09435 -0.00000 -0.00060 0.00027 -0.00034 -3.09469 D43 1.10191 -0.00000 -0.00066 0.00025 -0.00041 1.10150 D44 -0.99328 -0.00000 -0.00067 0.00024 -0.00043 -0.99371 D45 -0.98075 0.00001 -0.00080 0.00040 -0.00040 -0.98115 D46 -3.06767 0.00001 -0.00086 0.00038 -0.00048 -3.06815 D47 1.12032 0.00001 -0.00087 0.00037 -0.00050 1.11983 D48 -3.10457 0.00001 -0.00043 0.00024 -0.00019 -3.10477 D49 0.04700 0.00000 -0.00039 0.00014 -0.00025 0.04675 D50 1.12481 0.00001 -0.00055 0.00028 -0.00027 1.12455 D51 -2.00680 0.00001 -0.00051 0.00018 -0.00033 -2.00713 D52 -0.99666 -0.00001 -0.00024 0.00009 -0.00015 -0.99681 D53 2.15491 -0.00001 -0.00020 -0.00001 -0.00021 2.15470 D54 1.12831 -0.00000 -0.00086 0.00045 -0.00040 1.12791 D55 -0.98137 0.00000 -0.00089 0.00051 -0.00038 -0.98175 D56 -3.06298 -0.00000 -0.00088 0.00048 -0.00040 -3.06338 D57 -1.09281 -0.00000 -0.00082 0.00034 -0.00048 -1.09329 D58 3.08069 -0.00000 -0.00085 0.00039 -0.00046 3.08023 D59 0.99909 -0.00000 -0.00084 0.00036 -0.00048 0.99861 D60 -3.12179 0.00001 -0.00095 0.00052 -0.00043 -3.12222 D61 1.05171 0.00001 -0.00098 0.00057 -0.00041 1.05130 D62 -1.02989 0.00001 -0.00098 0.00055 -0.00043 -1.03032 D63 1.92049 0.00001 0.00046 0.00007 0.00054 1.92103 D64 -1.26393 0.00001 0.00067 -0.00006 0.00061 -1.26332 D65 -2.15987 0.00000 0.00041 0.00016 0.00057 -2.15930 D66 0.93889 0.00000 0.00062 0.00003 0.00064 0.93953 D67 -0.11529 -0.00000 0.00044 0.00002 0.00046 -0.11484 D68 2.98346 -0.00000 0.00065 -0.00012 0.00053 2.98400 D69 0.00667 0.00000 -0.00009 -0.00003 -0.00012 0.00655 D70 -3.13529 -0.00000 -0.00007 -0.00006 -0.00013 -3.13542 D71 3.13874 0.00000 -0.00013 0.00007 -0.00006 3.13868 D72 -0.00323 0.00000 -0.00010 0.00004 -0.00007 -0.00329 D73 3.13537 -0.00000 0.00009 0.00003 0.00012 3.13549 D74 0.00294 -0.00000 0.00013 0.00001 0.00014 0.00307 D75 0.00305 -0.00000 0.00013 -0.00007 0.00006 0.00311 D76 -3.12938 -0.00000 0.00016 -0.00008 0.00008 -3.12930 D77 -3.14047 -0.00000 0.00006 -0.00003 0.00003 -3.14044 D78 0.00158 -0.00000 0.00003 -0.00003 0.00000 0.00158 D79 0.00148 0.00000 0.00004 -0.00000 0.00004 0.00153 D80 -3.13965 0.00000 0.00001 -0.00000 0.00001 -3.13964 D81 -0.00122 0.00000 -0.00009 0.00006 -0.00003 -0.00125 D82 -3.14021 -0.00000 -0.00002 0.00000 -0.00002 -3.14023 D83 3.13112 0.00000 -0.00012 0.00008 -0.00004 3.13108 D84 -0.00786 0.00000 -0.00005 0.00002 -0.00004 -0.00790 D85 0.00148 0.00000 -0.00025 0.00004 -0.00021 0.00127 D86 -3.13707 -0.00000 -0.00079 -0.00007 -0.00087 -3.13794 D87 3.14119 0.00000 0.00023 0.00009 0.00032 3.14152 D88 0.00264 -0.00000 -0.00032 -0.00002 -0.00034 0.00230 D89 -3.05023 -0.00001 -0.00887 -0.00014 -0.00901 -3.05924 D90 0.09232 -0.00001 -0.00895 -0.00011 -0.00906 0.08326 D91 0.09332 -0.00001 -0.00936 -0.00020 -0.00956 0.08376 D92 -3.04731 -0.00001 -0.00944 -0.00016 -0.00961 -3.05692 D93 -3.14148 0.00000 -0.00001 0.00003 0.00002 -3.14146 D94 0.00059 -0.00000 0.00000 -0.00001 -0.00000 0.00059 D95 -0.00034 0.00000 0.00002 0.00002 0.00004 -0.00030 D96 -3.14146 -0.00000 0.00003 -0.00001 0.00003 -3.14143 D97 3.14137 -0.00000 0.00003 -0.00006 -0.00002 3.14135 D98 -0.00070 -0.00000 0.00002 -0.00002 -0.00000 -0.00071 D99 -0.00281 -0.00000 -0.00003 0.00000 -0.00003 -0.00283 D100 3.13831 0.00000 -0.00005 0.00004 -0.00001 3.13830 D101 -3.13698 -0.00000 -0.00050 0.00001 -0.00049 -3.13747 D102 0.01054 -0.00000 -0.00099 0.00002 -0.00097 0.00957 D103 0.00366 -0.00000 -0.00042 -0.00002 -0.00044 0.00323 D104 -3.13200 -0.00000 -0.00091 -0.00002 -0.00093 -3.13293 D105 3.13785 -0.00000 0.00042 -0.00001 0.00041 3.13826 D106 -0.00250 -0.00000 0.00032 -0.00004 0.00028 -0.00222 D107 -0.00281 0.00000 0.00034 0.00002 0.00036 -0.00245 D108 3.14003 0.00000 0.00024 -0.00001 0.00023 3.14026 D109 -0.00205 0.00000 0.00022 0.00001 0.00023 -0.00182 D110 -3.14056 -0.00000 -0.00006 -0.00001 -0.00007 -3.14063 D111 3.13372 0.00000 0.00071 0.00000 0.00071 3.13443 D112 -0.00479 0.00000 0.00043 -0.00001 0.00041 -0.00437 D113 0.00036 -0.00000 -0.00006 -0.00001 -0.00008 0.00028 D114 -3.14011 -0.00000 -0.00013 -0.00001 -0.00014 -3.14026 D115 3.14070 0.00000 0.00003 0.00002 0.00005 3.14075 D116 0.00023 0.00000 -0.00004 0.00002 -0.00001 0.00021 D117 -0.00048 0.00000 0.00006 0.00000 0.00006 -0.00042 D118 3.14140 -0.00000 -0.00005 0.00000 -0.00005 3.14135 D119 3.13803 0.00000 0.00034 0.00002 0.00036 3.13839 D120 -0.00327 0.00000 0.00023 0.00002 0.00025 -0.00302 D121 0.00132 -0.00000 -0.00014 -0.00000 -0.00014 0.00118 D122 -3.14056 0.00000 -0.00003 0.00000 -0.00003 -3.14059 D123 -3.14139 -0.00000 -0.00007 -0.00000 -0.00007 -3.14146 D124 -0.00009 0.00000 0.00004 -0.00000 0.00004 -0.00005 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.033508 0.001800 NO RMS Displacement 0.005072 0.001200 NO Predicted change in Energy=-1.885043D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751272 -1.701863 2.554109 2 9 0 -3.579683 -1.149554 1.749443 3 9 0 -7.060774 -1.205311 -1.396155 4 8 0 -0.921118 0.300210 -1.305581 5 7 0 -2.143127 2.081868 0.708037 6 7 0 1.562140 -1.011273 0.216823 7 7 0 -1.830324 2.806590 -0.400888 8 7 0 -3.451727 3.840409 0.775294 9 7 0 8.716826 0.912942 -1.615713 10 6 0 -1.589582 -0.201597 -0.158709 11 6 0 -0.888018 -1.552607 0.235051 12 6 0 -1.453332 0.827950 0.997113 13 6 0 -3.075301 -0.471245 -0.479783 14 6 0 -0.812504 -2.523768 -0.956551 15 6 0 0.483726 -1.367481 0.844488 16 6 0 -3.992316 -0.929137 0.467394 17 6 0 -3.577676 -0.274147 -1.770760 18 6 0 2.669029 -0.966116 1.045295 19 6 0 -5.326672 -1.183193 0.196259 20 6 0 -4.910358 -0.514128 -2.097615 21 6 0 -3.110943 2.717093 1.393035 22 6 0 2.414695 -1.309275 2.349947 23 6 0 -5.758149 -0.964985 -1.101170 24 6 0 3.973975 -0.569418 0.486553 25 6 0 -2.644439 3.847041 -0.316971 26 6 0 5.146296 -0.601738 1.261633 27 6 0 4.066406 -0.145518 -0.849509 28 6 0 6.366885 -0.221859 0.727071 29 6 0 5.282897 0.236310 -1.395982 30 6 0 6.444317 0.201547 -0.609879 31 6 0 7.699503 0.594377 -1.165693 32 1 0 -1.514102 -2.007286 1.004354 33 1 0 -0.396304 1.049881 1.145460 34 1 0 -1.865658 0.439925 1.925678 35 1 0 -0.179486 -2.120626 -1.745973 36 1 0 -1.806934 -2.712414 -1.364727 37 1 0 -0.393328 -3.476774 -0.627328 38 1 0 -1.099661 1.256282 -1.367952 39 1 0 -2.898473 0.069074 -2.538807 40 1 0 -5.995830 -1.535931 0.969550 41 1 0 -5.281232 -0.357275 -3.102165 42 1 0 -3.524387 2.337898 2.314604 43 1 0 3.092256 -1.351989 3.187492 44 1 0 -2.650291 4.627706 -1.062230 45 1 0 5.112861 -0.930748 2.292394 46 1 0 3.171524 -0.117632 -1.456066 47 1 0 7.260779 -0.253338 1.337126 48 1 0 5.337945 0.561941 -2.427220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439562 0.000000 3 F 8.768079 4.692109 0.000000 4 O 4.658583 4.301507 6.322197 0.000000 5 N 5.109026 3.686504 6.278250 2.953349 0.000000 6 N 2.568527 5.367159 8.774622 3.194413 4.851579 7 N 5.976855 4.830658 6.666597 2.815505 1.361170 8 N 7.179567 5.085772 6.572648 4.823592 2.193040 9 N 9.363476 12.914423 15.920674 9.662380 11.167130 10 C 3.884556 2.915505 5.698479 1.419144 2.504371 11 C 2.843867 3.114626 6.394088 2.409891 3.874071 12 C 3.699253 2.999649 6.426919 2.421603 1.460032 13 C 5.036029 2.384105 4.154827 2.432610 2.966185 14 C 3.930097 4.107086 6.400974 2.847538 5.074771 15 C 1.762441 4.168661 7.871865 3.062283 4.337855 16 C 5.239572 1.364734 3.600628 3.753264 3.541688 17 C 6.283523 3.627420 3.624827 2.757458 3.708527 18 C 2.548654 6.290936 10.034289 4.474299 5.706207 19 C 6.539869 2.337837 2.354438 4.885173 4.588845 20 C 7.423160 4.119990 2.365178 4.147831 4.718946 21 C 5.982640 3.911228 6.226235 4.233107 1.345140 22 C 1.721274 6.026499 10.189632 5.203939 5.913498 23 C 7.501774 3.592460 1.357057 5.003935 5.062107 24 C 3.992873 7.680442 11.212253 5.284878 6.670630 25 C 7.110858 5.487323 6.796684 4.065366 2.101855 26 C 4.711370 8.756756 12.507626 6.649633 7.787420 27 C 4.999694 8.137894 11.190894 5.028128 6.778311 28 C 6.087988 10.041917 13.630015 7.584143 8.816339 29 C 6.316278 9.505769 12.427569 6.205002 7.935919 30 C 6.785614 10.386166 13.600917 7.398876 8.889134 31 C 8.208993 11.779617 14.871374 8.626773 10.129209 32 H 2.761693 2.357433 6.096817 3.318429 4.147850 33 H 3.297472 3.916148 7.480699 2.616303 2.075507 34 H 3.439550 2.344224 6.382053 3.369379 2.062914 35 H 4.419546 4.972148 6.950705 2.569904 5.247762 36 H 4.787787 3.909377 5.465819 3.140712 5.233977 37 H 3.818633 4.606285 7.085583 3.873525 5.978587 38 H 5.249680 4.653677 6.449426 0.974598 2.465795 39 H 6.511118 4.509789 4.500496 2.341837 3.894083 40 H 6.932658 2.568129 2.615334 5.856649 5.291519 41 H 8.378095 5.202026 2.606992 4.761365 5.505884 42 H 5.887130 3.533382 6.231380 4.902543 2.134125 43 H 2.450264 6.828158 11.140707 6.246971 6.734115 44 H 8.044376 6.491995 7.320379 4.666528 3.142030 45 H 4.436955 8.712232 12.723135 7.132292 8.014699 46 H 4.944585 7.544465 10.290119 4.116668 6.145459 47 H 6.778861 10.885257 14.611090 8.615901 9.709912 48 H 7.139749 9.994890 12.566404 6.364153 8.252663 6 7 8 9 10 6 N 0.000000 7 N 5.144556 0.000000 8 N 6.999256 2.254137 0.000000 9 N 7.632190 10.784437 12.742083 0.000000 10 C 3.275660 3.027507 4.547281 10.468386 0.000000 11 C 2.509312 4.504993 5.995756 10.087482 1.572408 12 C 3.617273 2.451846 3.621837 10.500771 1.553851 13 C 4.720460 3.507192 4.506360 11.927304 1.543749 14 C 3.050144 5.455038 7.104051 10.151532 2.575438 15 C 1.297622 4.932410 6.527994 8.890267 2.581529 16 C 5.560711 4.402701 4.809949 13.009799 2.587363 17 C 5.559815 3.797463 4.840230 12.352651 2.560565 18 C 1.383332 6.047225 7.787120 6.869328 4.491089 19 C 6.890988 5.338483 5.393262 14.314219 3.880126 20 C 6.891807 4.836596 5.416937 13.710175 3.858055 21 C 6.092774 2.205936 1.326491 12.337085 3.638846 22 C 2.316436 6.521321 7.963272 7.770558 4.853302 23 C 7.438137 5.490262 5.650886 14.605351 4.341422 24 C 2.466767 6.773099 8.641238 5.395513 5.612915 25 C 6.448524 1.323769 1.358235 11.805677 4.186794 26 C 3.755732 7.940650 9.689954 4.829292 6.895617 27 C 2.856211 6.609662 8.663136 4.830509 5.698293 28 C 4.895826 8.811245 10.625889 3.506940 8.005647 29 C 4.242834 7.628530 9.695237 3.506848 6.996683 30 C 5.098041 8.677535 10.634459 2.584973 8.056650 31 C 6.492819 9.813074 11.775148 1.157129 9.377350 32 H 3.327989 5.024750 6.164609 10.957389 2.149169 33 H 2.991024 2.744747 4.154478 9.523233 2.165864 34 H 4.095847 3.318925 3.924576 11.169341 2.198280 35 H 2.848946 5.367680 7.252468 9.400206 2.861897 36 H 4.092168 5.602584 7.086927 11.133541 2.793909 37 H 3.258088 6.449566 8.053716 10.160778 3.518155 38 H 3.839076 1.967876 4.099199 9.825614 1.956451 39 H 5.353290 3.633956 5.050973 11.682439 2.729712 40 H 7.613460 6.171469 5.951070 15.137464 4.740088 41 H 7.633815 5.405155 6.000194 14.133953 4.724030 42 H 6.441304 3.234721 2.152277 12.935424 4.038537 43 H 3.358901 7.375774 8.695023 7.735404 5.868566 44 H 7.153924 2.103849 2.153747 11.971515 5.026293 45 H 4.113648 8.332424 9.920570 5.626817 7.173723 46 H 2.487423 5.889225 8.031969 5.642512 4.935414 47 H 5.856964 9.748436 11.481821 3.492784 8.976028 48 H 4.870593 7.780010 9.912759 3.492647 7.329376 11 12 13 14 15 11 C 0.000000 12 C 2.562688 0.000000 13 C 2.542546 2.549493 0.000000 14 C 1.539082 3.932109 3.091991 0.000000 15 C 1.512404 2.931792 3.901744 2.502189 0.000000 16 C 3.174801 3.132793 1.395609 3.831667 4.513236 17 C 3.590543 3.659040 1.399232 3.656489 4.952766 18 C 3.695003 4.496093 5.963898 4.307521 2.230911 19 C 4.454170 4.437209 2.456130 4.848075 5.849350 20 C 4.764346 4.830067 2.446764 4.704582 6.203251 21 C 4.951027 2.544267 3.697867 6.186276 5.468666 22 C 3.929365 4.621637 6.232955 4.777315 2.449171 23 C 5.084188 5.113595 2.797780 5.187497 6.550465 24 C 4.966778 5.627518 7.115879 5.367719 3.598174 25 C 5.704905 3.501495 4.342781 6.659750 6.190771 26 C 6.194430 6.757890 8.405012 6.642427 4.743410 27 C 5.263315 5.901284 7.158685 5.428747 4.147097 28 C 7.392333 7.894987 9.522267 7.725089 5.994814 29 C 6.628777 7.173125 8.437981 6.705598 5.533886 30 C 7.586441 8.083790 9.544249 7.759444 6.332904 31 C 8.961983 9.407799 10.849075 9.067570 7.743201 32 H 1.091119 2.835897 2.645643 2.145726 2.103860 33 H 2.800638 1.090215 3.483141 4.166850 2.590111 34 H 2.790015 1.087570 2.842483 4.266129 3.155202 35 H 2.179248 4.223897 3.565030 1.089230 2.778051 36 H 2.179186 4.270538 2.722998 1.091369 3.454938 37 H 2.165834 4.721553 4.030875 1.091933 2.717459 38 H 3.241029 2.429420 2.770622 3.813199 3.779701 39 H 3.790260 3.894490 2.136070 3.684784 4.994962 40 H 5.160379 5.120838 3.429812 5.617166 6.482952 41 H 5.645013 5.732509 3.428704 5.409888 7.059131 42 H 5.139165 2.881839 3.987677 6.456824 5.652969 43 H 4.959812 5.496569 7.229342 5.813201 3.506328 44 H 6.556280 4.484612 5.149678 7.384593 7.028507 45 H 6.374160 6.919946 8.656911 6.942860 4.869913 46 H 4.625896 5.319916 6.332534 4.680970 3.752190 47 H 8.324996 8.787521 10.496818 8.694464 6.885670 48 H 7.093773 7.610405 8.697281 7.036511 6.163618 16 17 18 19 20 16 C 0.000000 17 C 2.368601 0.000000 18 C 6.686468 6.886966 0.000000 19 C 1.385123 2.784693 8.043583 0.000000 20 C 2.755776 1.393007 8.217620 2.425453 0.000000 21 C 3.863757 4.378922 6.862582 4.642624 5.085600 22 C 6.688669 7.345763 1.372793 8.036357 8.606362 23 C 2.362169 2.383290 8.696243 1.384597 1.383808 24 C 7.974431 7.887336 1.473921 9.325397 9.252694 25 C 5.024328 4.468627 7.297616 5.723726 5.227321 26 C 9.178902 9.241776 2.513250 10.543063 10.603232 27 C 8.203126 7.700470 2.493256 9.507908 9.070608 28 C 10.386564 10.253594 3.785410 11.745008 11.629295 29 C 9.532051 8.883173 3.773323 10.821884 10.244896 30 C 10.552832 10.100211 4.284371 11.879543 11.474066 31 C 11.903222 11.326748 5.712204 13.217259 12.692749 32 H 2.755408 3.868251 4.310951 3.983446 4.835937 33 H 4.160239 4.514257 3.670224 5.495101 5.774110 34 H 2.919519 4.135766 4.828604 4.195714 5.134910 35 H 4.566871 3.867531 4.151880 5.580733 5.008557 36 H 3.363427 3.040647 5.375128 4.142916 3.873090 37 H 4.543302 4.658791 4.298732 5.502427 5.598444 38 H 4.063495 2.940242 4.996583 5.124979 4.264759 39 H 3.351143 1.081209 6.701827 3.865865 2.140668 40 H 2.152772 3.866376 8.683905 1.081746 3.410253 41 H 3.837979 2.163713 8.987701 3.400560 1.082253 42 H 3.782150 4.849311 7.133447 4.487059 5.433474 43 H 7.600585 8.380573 2.217437 8.936125 9.626848 44 H 5.917709 5.038871 8.001729 6.520226 5.711251 45 H 9.286273 9.615912 2.743870 10.650885 10.950373 46 H 7.461825 6.758345 2.688723 8.722668 8.116995 47 H 11.306868 11.275260 4.655898 12.673205 12.649191 48 H 9.882098 8.978768 4.638581 11.120351 10.309912 21 22 23 24 25 21 C 0.000000 22 C 6.903623 0.000000 23 C 5.175563 8.878295 0.000000 24 C 7.862501 2.539877 9.868716 0.000000 25 C 2.102030 7.700318 5.784959 7.997135 0.000000 26 C 8.900220 3.024348 11.163410 1.405750 9.109292 27 C 8.045986 3.784045 9.861883 1.404741 7.826849 28 C 9.945360 4.408629 12.284590 2.429952 9.942331 29 C 9.186373 4.964615 11.110118 2.430312 8.777488 30 C 10.081797 5.223122 12.267939 2.810541 9.796985 31 C 11.310118 6.626674 13.547848 4.238384 10.876456 32 H 5.002073 4.211091 4.850933 5.696891 6.107104 33 H 3.195334 3.862398 6.152757 4.706975 3.875168 34 H 2.649517 4.643397 5.127091 6.098456 4.152640 35 H 6.469184 4.915753 5.733477 4.964036 6.612949 36 H 6.227780 5.795667 4.328403 6.437280 6.695197 37 H 7.059129 4.631113 5.942636 5.363467 7.668253 38 H 3.715141 5.723247 5.167853 5.702118 3.194203 39 H 4.745159 7.350478 3.363603 7.535981 4.390230 40 H 5.156561 8.526066 2.161099 10.028182 6.470189 41 H 5.862484 9.479406 2.144935 9.928885 5.690892 42 H 1.078895 6.969636 5.250356 8.247405 3.158640 43 H 7.632640 1.078144 9.842361 2.947018 8.498285 44 H 3.144991 8.517322 6.398319 8.560942 1.079297 45 H 9.041380 2.725196 11.388428 2.165337 9.476906 46 H 7.458046 4.059377 8.976804 2.149839 7.130330 47 H 10.788847 5.062147 13.264396 3.409760 10.847234 48 H 9.519598 5.904927 11.278883 3.410347 8.886140 26 27 28 29 30 26 C 0.000000 27 C 2.414792 0.000000 28 C 1.385606 2.789917 0.000000 29 C 2.789965 1.387183 2.427407 0.000000 30 C 2.415095 2.415023 1.404529 1.402877 0.000000 31 C 3.720413 3.721131 2.454519 2.453820 1.427844 32 H 6.811950 6.168068 8.085456 7.549472 8.415529 33 H 5.784614 5.032361 6.894425 6.274882 7.113014 34 H 7.119939 6.575241 8.345621 7.885222 8.691465 35 H 6.302117 4.767840 7.250948 5.959469 7.110412 36 H 7.726586 6.430437 8.797148 7.678649 8.783172 37 H 6.520847 5.570983 7.624261 6.826225 7.764260 38 H 7.027015 5.377925 7.894513 6.463604 7.654982 39 H 8.922536 7.170029 9.828401 8.262495 9.540756 40 H 11.185035 10.319438 12.434722 11.659599 12.659805 41 H 11.306452 9.617569 12.262138 10.717473 12.000511 42 H 9.215800 8.590641 10.339724 9.785365 10.606209 43 H 2.913913 4.324571 4.249007 5.322578 5.298095 44 H 9.671308 8.242751 10.393717 9.073655 10.124594 45 H 1.082513 3.403411 2.127285 3.872346 3.387928 46 H 3.394109 1.081436 3.871341 2.141677 3.395450 47 H 2.144322 3.872598 1.082684 3.409055 2.159713 48 H 3.872792 2.146272 3.409195 1.082828 2.157932 31 32 33 34 35 31 C 0.000000 32 H 9.816735 0.000000 33 H 8.431548 3.258168 0.000000 34 H 10.053494 2.638423 1.771945 0.000000 35 H 8.353828 3.059141 4.296454 4.783369 0.000000 36 H 10.067117 2.489076 4.737698 4.557132 1.773175 37 H 9.075132 2.465343 4.861419 4.901646 1.770941 38 H 8.826343 4.055918 2.618120 3.478676 3.520388 39 H 10.699462 4.333791 4.560335 4.597376 3.579981 40 H 14.023538 4.506581 6.170256 4.677233 6.445602 41 H 13.158840 5.811825 6.624571 6.130325 5.565652 42 H 11.879733 4.963732 3.579217 2.550480 6.896020 43 H 6.630632 5.139460 4.702013 5.420705 5.969437 44 H 11.108407 7.041649 4.770239 5.203917 7.218890 45 H 4.579857 6.836272 5.965672 7.121303 6.762629 46 H 4.592807 5.619569 4.567321 6.092641 3.914754 47 H 2.678657 8.954642 7.769558 9.171634 8.267394 48 H 2.677585 8.082523 6.773753 8.417512 6.172707 36 37 38 39 40 36 H 0.000000 37 H 1.768131 0.000000 38 H 4.031227 4.842443 0.000000 39 H 3.210390 4.743685 2.452771 0.000000 40 H 4.937591 6.140433 6.101871 4.947548 0.000000 41 H 4.542700 6.304579 4.805892 2.485294 4.298691 42 H 6.480183 7.229725 4.539869 5.393972 4.787876 43 H 6.824626 5.587205 6.717687 8.408256 9.356624 44 H 7.394601 8.424110 3.723496 4.798228 7.301450 45 H 8.026981 6.732395 7.535029 9.408593 11.203534 46 H 5.614827 4.967777 4.487586 6.168634 9.588303 47 H 9.776016 8.534340 8.915905 10.878290 13.323582 48 H 7.930926 7.238668 6.561016 8.251906 12.016387 41 42 43 44 45 41 H 0.000000 42 H 6.300147 0.000000 43 H 10.519722 7.626085 0.000000 44 H 5.994432 4.172561 9.316315 0.000000 45 H 11.724645 9.235074 2.249774 10.120101 0.000000 46 H 8.614880 8.067392 4.805471 7.521095 4.298942 47 H 13.304892 11.135070 4.691212 11.305344 2.446421 48 H 10.680236 10.206853 6.342810 9.066728 4.955153 46 47 48 46 H 0.000000 47 H 4.954023 0.000000 48 H 2.469481 4.304912 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2701013 0.0615829 0.0586408 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 3072.8540585980 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.05D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-24775.chk" B after Tr= 0.000056 -0.000243 -0.000011 Rot= 1.000000 -0.000188 -0.000016 0.000020 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= 42525675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2063. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2629 2227. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2063. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 3218 2902. Error on total polarization charges = 0.02260 SCF Done: E(RB3LYP) = -1795.82579905 A.U. after 10 cycles NFock= 10 Conv=0.70D-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 -0.000056980 0.000001031 -0.000095966 2 9 -0.000022822 0.000003364 -0.000027017 3 9 -0.000082368 -0.000013788 -0.000012805 4 8 0.000044981 0.000021642 -0.000033742 5 7 -0.000018801 -0.000009613 0.000108428 6 7 0.000018021 0.000002409 0.000040973 7 7 0.000053829 -0.000006245 -0.000059870 8 7 0.000060414 -0.000043800 -0.000042068 9 7 -0.000094336 -0.000023135 0.000036989 10 6 -0.000005689 -0.000025203 0.000100413 11 6 -0.000002175 0.000010385 -0.000040044 12 6 0.000001657 0.000038536 -0.000036239 13 6 -0.000039676 0.000010651 -0.000152911 14 6 0.000011274 -0.000039985 -0.000036845 15 6 0.000024160 -0.000013830 0.000105026 16 6 -0.000022361 -0.000028312 0.000104105 17 6 0.000015495 0.000002144 0.000024203 18 6 -0.000063564 -0.000008137 -0.000037660 19 6 -0.000021777 -0.000010839 0.000019523 20 6 -0.000089871 -0.000031487 0.000019422 21 6 -0.000016522 -0.000018974 -0.000025794 22 6 0.000039487 0.000002044 0.000048830 23 6 0.000169889 0.000049948 -0.000029580 24 6 0.000054074 0.000001407 -0.000004263 25 6 -0.000062844 0.000039150 0.000065898 26 6 0.000029494 0.000020561 -0.000026408 27 6 -0.000011412 0.000020098 -0.000065459 28 6 -0.000075227 -0.000022899 0.000016153 29 6 0.000010336 -0.000018842 0.000064574 30 6 -0.000019317 0.000009773 -0.000031527 31 6 0.000114726 0.000028503 -0.000043531 32 1 0.000017374 -0.000012011 0.000016445 33 1 0.000002265 -0.000006456 -0.000019490 34 1 0.000005840 0.000010739 0.000000380 35 1 -0.000004711 0.000009076 0.000016022 36 1 0.000000669 0.000004075 -0.000002710 37 1 -0.000010409 0.000004679 -0.000003926 38 1 0.000001957 0.000017749 -0.000006510 39 1 0.000022964 0.000009129 0.000024246 40 1 0.000000403 -0.000000612 -0.000002085 41 1 -0.000005511 0.000000819 0.000004646 42 1 -0.000009355 0.000017743 0.000015000 43 1 0.000024146 -0.000003327 -0.000015347 44 1 -0.000002138 0.000003016 0.000003259 45 1 -0.000006152 -0.000006137 0.000021733 46 1 0.000006365 -0.000004748 0.000010730 47 1 0.000016875 0.000000790 0.000005459 48 1 -0.000002674 0.000008920 -0.000020661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169889 RMS 0.000040777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104233 RMS 0.000019982 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= -2.55D-07 DEPred=-1.89D-07 R= 1.35D+00 Trust test= 1.35D+00 RLast= 1.90D-02 DXMaxT set to 3.76D-01 ITU= 0 0 0 0 0 0 0 1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00018 0.00261 0.00290 0.00342 0.00641 Eigenvalues --- 0.00793 0.00889 0.01225 0.01433 0.01497 Eigenvalues --- 0.01620 0.01756 0.01758 0.02014 0.02034 Eigenvalues --- 0.02050 0.02110 0.02116 0.02140 0.02153 Eigenvalues --- 0.02155 0.02161 0.02163 0.02188 0.02193 Eigenvalues --- 0.02228 0.02241 0.02280 0.02284 0.02296 Eigenvalues --- 0.02364 0.02470 0.02496 0.02908 0.03327 Eigenvalues --- 0.03650 0.04641 0.04797 0.05071 0.05403 Eigenvalues --- 0.05481 0.05570 0.05652 0.05889 0.06209 Eigenvalues --- 0.07183 0.07784 0.08787 0.09468 0.13100 Eigenvalues --- 0.15091 0.15919 0.15980 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16019 Eigenvalues --- 0.16026 0.16042 0.16149 0.16547 0.17304 Eigenvalues --- 0.17636 0.18892 0.19257 0.21688 0.22125 Eigenvalues --- 0.22523 0.23103 0.23570 0.23690 0.23970 Eigenvalues --- 0.24126 0.24474 0.24873 0.24987 0.25002 Eigenvalues --- 0.25034 0.25339 0.25559 0.25755 0.25928 Eigenvalues --- 0.26974 0.27229 0.28112 0.28595 0.29969 Eigenvalues --- 0.31051 0.31750 0.33067 0.34029 0.34591 Eigenvalues --- 0.34722 0.34790 0.34867 0.35049 0.35284 Eigenvalues --- 0.35484 0.35632 0.35661 0.35720 0.35753 Eigenvalues --- 0.35792 0.35831 0.36109 0.36207 0.36366 Eigenvalues --- 0.36750 0.38471 0.41028 0.41428 0.41818 Eigenvalues --- 0.42582 0.42839 0.44132 0.45203 0.45621 Eigenvalues --- 0.46238 0.46544 0.46993 0.47366 0.47594 Eigenvalues --- 0.47713 0.48251 0.48670 0.49963 0.50806 Eigenvalues --- 0.52126 0.53156 0.54114 0.58129 0.61364 Eigenvalues --- 0.65250 0.81291 1.37583 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-8.77659831D-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: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01597705 RMS(Int)= 0.00012242 Iteration 2 RMS(Cart)= 0.00020534 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33053 -0.00008 0.00029 0.00001 0.00030 3.33083 R2 3.25274 0.00005 -0.00036 -0.00001 -0.00036 3.25237 R3 2.57897 -0.00003 0.00012 0.00002 0.00014 2.57911 R4 2.56447 0.00008 0.00001 0.00000 0.00001 2.56448 R5 2.68179 0.00007 -0.00018 -0.00001 -0.00019 2.68160 R6 1.84172 0.00002 0.00002 -0.00000 0.00002 1.84174 R7 2.57224 0.00006 -0.00011 0.00001 -0.00010 2.57214 R8 2.75906 -0.00002 0.00019 -0.00002 0.00018 2.75924 R9 2.54195 -0.00001 -0.00014 0.00000 -0.00014 2.54181 R10 2.45215 -0.00001 -0.00006 -0.00007 -0.00012 2.45203 R11 2.61412 -0.00005 0.00024 0.00002 0.00026 2.61438 R12 2.50156 0.00003 -0.00013 0.00001 -0.00012 2.50144 R13 2.50670 -0.00003 0.00015 -0.00002 0.00013 2.50683 R14 2.56669 -0.00006 0.00021 -0.00002 0.00019 2.56688 R15 2.18666 -0.00010 0.00006 -0.00002 0.00004 2.18670 R16 2.97142 0.00003 -0.00022 0.00001 -0.00021 2.97121 R17 2.93635 0.00001 -0.00003 -0.00001 -0.00003 2.93632 R18 2.91726 0.00008 -0.00021 0.00007 -0.00014 2.91712 R19 2.90844 0.00003 -0.00008 0.00003 -0.00005 2.90839 R20 2.85803 0.00002 -0.00012 -0.00000 -0.00012 2.85791 R21 2.06192 0.00001 0.00001 0.00001 0.00002 2.06193 R22 2.06021 -0.00000 0.00001 -0.00000 0.00001 2.06022 R23 2.05521 -0.00001 0.00002 0.00000 0.00002 2.05523 R24 2.63732 0.00009 -0.00021 0.00001 -0.00020 2.63712 R25 2.64416 -0.00004 0.00012 -0.00000 0.00012 2.64429 R26 2.05835 -0.00001 0.00004 -0.00001 0.00003 2.05838 R27 2.06239 -0.00000 0.00005 0.00000 0.00005 2.06244 R28 2.06345 -0.00001 0.00004 -0.00000 0.00004 2.06349 R29 2.61750 -0.00001 0.00014 0.00001 0.00015 2.61765 R30 2.63240 0.00004 -0.00007 -0.00000 -0.00007 2.63233 R31 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R32 2.59420 0.00002 -0.00000 0.00002 0.00002 2.59422 R33 2.78531 0.00003 -0.00013 0.00004 -0.00009 2.78522 R34 2.61651 0.00001 -0.00018 -0.00001 -0.00019 2.61632 R35 2.04420 -0.00000 -0.00000 -0.00000 -0.00001 2.04420 R36 2.61502 -0.00006 0.00016 -0.00001 0.00015 2.61517 R37 2.04516 -0.00000 -0.00002 -0.00000 -0.00002 2.04515 R38 2.03882 0.00001 0.00001 0.00001 0.00001 2.03883 R39 2.03740 0.00000 -0.00005 -0.00003 -0.00008 2.03732 R40 2.65648 -0.00002 0.00011 0.00004 0.00015 2.65663 R41 2.65458 0.00003 -0.00008 0.00003 -0.00005 2.65452 R42 2.03958 0.00000 0.00001 0.00000 0.00001 2.03958 R43 2.61842 -0.00005 0.00007 -0.00003 0.00004 2.61845 R44 2.04565 0.00002 -0.00001 0.00002 0.00001 2.04566 R45 2.62140 -0.00001 0.00006 -0.00001 0.00006 2.62145 R46 2.04362 -0.00001 0.00002 -0.00002 0.00000 2.04362 R47 2.65418 0.00002 -0.00007 0.00001 -0.00006 2.65411 R48 2.04598 0.00002 -0.00005 0.00001 -0.00004 2.04593 R49 2.65105 -0.00002 0.00001 -0.00003 -0.00002 2.65103 R50 2.04625 0.00002 -0.00006 0.00001 -0.00005 2.04620 R51 2.69823 0.00002 -0.00003 0.00001 -0.00002 2.69822 A1 1.55917 0.00001 -0.00004 -0.00002 -0.00007 1.55910 A2 1.88841 0.00002 0.00006 0.00004 0.00010 1.88851 A3 2.10597 -0.00003 0.00014 -0.00002 0.00013 2.10610 A4 1.90581 0.00000 0.00004 0.00000 0.00004 1.90584 A5 2.27139 0.00003 -0.00018 0.00002 -0.00016 2.27123 A6 1.96521 0.00002 0.00007 0.00007 0.00014 1.96534 A7 1.79825 -0.00003 0.00012 -0.00000 0.00011 1.79837 A8 1.79871 0.00004 -0.00007 0.00003 -0.00004 1.79867 A9 1.87132 -0.00001 0.00012 -0.00002 0.00010 1.87143 A10 1.90238 -0.00002 0.00029 0.00002 0.00031 1.90270 A11 1.92518 0.00001 -0.00010 -0.00001 -0.00011 1.92506 A12 1.92185 0.00002 -0.00007 0.00001 -0.00007 1.92179 A13 1.90859 -0.00001 0.00010 0.00002 0.00012 1.90870 A14 1.93353 0.00001 -0.00032 -0.00002 -0.00034 1.93319 A15 1.94998 -0.00001 -0.00007 -0.00002 -0.00008 1.94990 A16 1.98277 -0.00000 0.00010 0.00001 0.00011 1.98287 A17 1.85311 0.00001 0.00009 0.00003 0.00012 1.85324 A18 1.92274 0.00001 0.00009 0.00001 0.00010 1.92284 A19 1.88713 0.00000 -0.00022 0.00002 -0.00021 1.88693 A20 1.86224 -0.00001 -0.00002 -0.00005 -0.00006 1.86217 A21 1.96096 0.00002 -0.00001 0.00001 0.00001 1.96096 A22 1.88618 0.00000 -0.00012 0.00001 -0.00011 1.88607 A23 1.87166 -0.00002 0.00001 -0.00002 -0.00001 1.87165 A24 1.89770 -0.00002 0.00047 0.00000 0.00047 1.89817 A25 1.94492 0.00000 -0.00027 -0.00004 -0.00030 1.94461 A26 1.90079 0.00001 -0.00009 0.00003 -0.00006 1.90073 A27 2.15140 -0.00001 0.00017 0.00002 0.00019 2.15159 A28 2.10927 0.00000 -0.00003 -0.00002 -0.00005 2.10923 A29 2.02248 0.00001 -0.00014 -0.00000 -0.00014 2.02233 A30 1.93488 -0.00002 0.00019 -0.00004 0.00015 1.93503 A31 1.93256 0.00000 -0.00004 -0.00001 -0.00005 1.93252 A32 1.91359 0.00000 0.00013 0.00002 0.00015 1.91374 A33 1.89912 0.00001 -0.00011 0.00000 -0.00011 1.89901 A34 1.89488 0.00001 -0.00016 0.00002 -0.00014 1.89475 A35 1.88777 -0.00000 -0.00002 0.00001 -0.00001 1.88776 A36 1.97700 0.00001 -0.00007 -0.00001 -0.00008 1.97692 A37 2.10058 0.00002 -0.00038 -0.00006 -0.00044 2.10014 A38 2.20491 -0.00003 0.00046 0.00008 0.00054 2.20545 A39 2.08505 0.00003 -0.00003 0.00004 0.00001 2.08506 A40 2.03257 -0.00000 -0.00013 -0.00004 -0.00017 2.03240 A41 2.16556 -0.00002 0.00016 0.00000 0.00016 2.16572 A42 2.13614 -0.00000 0.00002 0.00000 0.00002 2.13616 A43 2.06528 -0.00003 0.00027 -0.00007 0.00020 2.06548 A44 2.08173 0.00003 -0.00029 0.00007 -0.00022 2.08151 A45 1.99628 -0.00000 -0.00023 -0.00009 -0.00032 1.99597 A46 2.08309 0.00001 -0.00010 -0.00005 -0.00014 2.08295 A47 2.20381 -0.00001 0.00033 0.00013 0.00046 2.20427 A48 2.04286 -0.00001 0.00001 -0.00001 -0.00000 2.04285 A49 2.11273 0.00001 -0.00018 -0.00003 -0.00021 2.11253 A50 2.12759 0.00001 0.00017 0.00004 0.00021 2.12780 A51 2.06382 -0.00001 0.00008 -0.00000 0.00008 2.06389 A52 2.11843 0.00001 -0.00016 0.00002 -0.00014 2.11829 A53 2.10093 -0.00000 0.00008 -0.00002 0.00007 2.10100 A54 1.92580 -0.00001 -0.00000 -0.00001 -0.00001 1.92579 A55 2.14685 0.00003 -0.00015 0.00004 -0.00011 2.14675 A56 2.21052 -0.00002 0.00015 -0.00003 0.00012 2.21064 A57 1.92706 -0.00003 0.00027 0.00005 0.00032 1.92738 A58 2.10151 0.00004 -0.00047 -0.00008 -0.00056 2.10096 A59 2.25461 -0.00001 0.00021 0.00003 0.00024 2.25484 A60 2.06565 -0.00003 0.00013 0.00000 0.00013 2.06578 A61 2.08203 -0.00002 -0.00001 -0.00002 -0.00002 2.08201 A62 2.13551 0.00004 -0.00012 0.00001 -0.00011 2.13540 A63 2.12133 -0.00003 0.00037 0.00010 0.00047 2.12180 A64 2.09442 0.00002 -0.00009 -0.00004 -0.00013 2.09429 A65 2.06743 0.00001 -0.00028 -0.00006 -0.00034 2.06710 A66 1.99618 -0.00000 -0.00008 -0.00002 -0.00010 1.99609 A67 2.12712 0.00000 0.00014 0.00003 0.00017 2.12728 A68 2.15988 -0.00000 -0.00005 -0.00002 -0.00007 2.15981 A69 2.11252 -0.00001 0.00009 0.00001 0.00010 2.11262 A70 2.10161 -0.00000 0.00036 0.00018 0.00054 2.10215 A71 2.06905 0.00001 -0.00045 -0.00018 -0.00063 2.06842 A72 2.11233 -0.00002 0.00023 0.00002 0.00026 2.11259 A73 2.07921 0.00000 -0.00000 -0.00004 -0.00004 2.07917 A74 2.09165 0.00002 -0.00023 0.00002 -0.00021 2.09143 A75 2.09260 0.00001 0.00011 0.00005 0.00016 2.09276 A76 2.09664 -0.00000 -0.00018 -0.00005 -0.00023 2.09642 A77 2.09394 -0.00001 0.00007 -0.00000 0.00007 2.09401 A78 2.09260 0.00001 -0.00001 0.00004 0.00003 2.09263 A79 2.09732 -0.00001 -0.00001 -0.00004 -0.00005 2.09727 A80 2.09326 -0.00000 0.00002 0.00000 0.00003 2.09329 A81 2.08888 -0.00001 -0.00014 -0.00006 -0.00020 2.08868 A82 2.09664 0.00000 0.00013 0.00004 0.00017 2.09680 A83 2.09767 0.00001 0.00001 0.00002 0.00003 2.09770 A84 3.14127 0.00001 0.00008 -0.00002 0.00006 3.14133 A85 3.14127 -0.00001 0.00001 0.00036 0.00036 3.14163 D1 0.00907 0.00000 0.00020 -0.00014 0.00006 0.00912 D2 3.11316 0.00000 0.00035 0.00016 0.00051 3.11368 D3 -0.00549 -0.00000 0.00012 0.00031 0.00043 -0.00506 D4 3.13396 0.00000 0.00131 0.00101 0.00232 3.13628 D5 -2.77830 -0.00000 0.00103 0.00027 0.00130 -2.77700 D6 -0.69831 0.00000 0.00117 0.00028 0.00145 -0.69686 D7 1.42817 0.00000 0.00090 0.00027 0.00116 1.42934 D8 -3.14007 -0.00000 0.00034 0.00012 0.00045 -3.13962 D9 -0.00376 0.00000 -0.00001 0.00008 0.00007 -0.00369 D10 -1.00415 -0.00000 0.00060 -0.00014 0.00046 -1.00369 D11 1.08954 -0.00001 0.00110 -0.00012 0.00098 1.09052 D12 3.13621 -0.00001 0.00094 -0.00009 0.00085 3.13706 D13 2.14396 -0.00001 0.00104 -0.00009 0.00094 2.14490 D14 -2.04553 -0.00001 0.00153 -0.00007 0.00146 -2.04407 D15 0.00114 -0.00001 0.00137 -0.00004 0.00133 0.00247 D16 0.00017 -0.00000 0.00008 -0.00020 -0.00012 0.00005 D17 -3.13693 0.00000 -0.00023 0.00002 -0.00021 -3.13713 D18 3.13582 0.00000 -0.00032 -0.00024 -0.00056 3.13527 D19 -0.00127 0.00001 -0.00062 -0.00002 -0.00064 -0.00192 D20 -0.00998 -0.00000 -0.00047 -0.00007 -0.00053 -0.01052 D21 -3.11141 -0.00000 -0.00060 -0.00039 -0.00100 -3.11241 D22 0.00573 -0.00000 0.00058 0.00032 0.00089 0.00662 D23 -3.13462 -0.00000 -0.00040 -0.00026 -0.00065 -3.13527 D24 0.00625 -0.00000 -0.00006 0.00006 0.00001 0.00626 D25 -3.13844 -0.00000 0.00001 -0.00006 -0.00005 -3.13848 D26 0.00341 0.00000 -0.00010 0.00022 0.00012 0.00352 D27 3.14030 -0.00000 0.00021 -0.00001 0.00021 3.14051 D28 -0.00619 0.00000 0.00010 -0.00018 -0.00008 -0.00627 D29 3.13856 -0.00000 0.00003 -0.00005 -0.00002 3.13854 D30 -0.92326 -0.00001 -0.00013 0.00025 0.00012 -0.92315 D31 1.26513 -0.00000 0.00002 0.00026 0.00027 1.26541 D32 -2.97686 -0.00001 0.00012 0.00022 0.00034 -2.97652 D33 -2.99068 0.00001 -0.00051 0.00023 -0.00028 -2.99096 D34 -0.80228 0.00002 -0.00036 0.00024 -0.00012 -0.80241 D35 1.23892 0.00001 -0.00026 0.00020 -0.00006 1.23885 D36 1.16411 -0.00000 -0.00013 0.00024 0.00011 1.16422 D37 -2.93067 -0.00000 0.00002 0.00024 0.00026 -2.93041 D38 -0.88948 -0.00001 0.00012 0.00021 0.00032 -0.88915 D39 1.14026 0.00001 -0.00095 0.00003 -0.00092 1.13934 D40 -0.94674 0.00001 -0.00110 0.00001 -0.00110 -0.94783 D41 -3.04194 0.00001 -0.00113 -0.00001 -0.00114 -3.04309 D42 -3.09469 -0.00000 -0.00067 0.00002 -0.00065 -3.09534 D43 1.10150 -0.00001 -0.00082 -0.00000 -0.00083 1.10067 D44 -0.99371 -0.00000 -0.00086 -0.00001 -0.00087 -0.99458 D45 -0.98115 0.00001 -0.00081 0.00003 -0.00077 -0.98192 D46 -3.06815 0.00000 -0.00096 0.00001 -0.00095 -3.06910 D47 1.11983 0.00000 -0.00099 -0.00000 -0.00099 1.11884 D48 -3.10477 0.00000 -0.00038 -0.00003 -0.00041 -3.10518 D49 0.04675 0.00000 -0.00051 -0.00011 -0.00062 0.04613 D50 1.12455 0.00001 -0.00053 -0.00001 -0.00054 1.12401 D51 -2.00713 0.00001 -0.00066 -0.00009 -0.00075 -2.00788 D52 -0.99681 -0.00001 -0.00030 -0.00001 -0.00031 -0.99713 D53 2.15470 -0.00001 -0.00042 -0.00010 -0.00052 2.15418 D54 1.12791 -0.00000 -0.00081 0.00024 -0.00056 1.12735 D55 -0.98175 0.00000 -0.00076 0.00027 -0.00049 -0.98224 D56 -3.06338 -0.00000 -0.00080 0.00026 -0.00054 -3.06392 D57 -1.09329 -0.00000 -0.00096 0.00024 -0.00072 -1.09401 D58 3.08023 0.00000 -0.00092 0.00027 -0.00065 3.07959 D59 0.99861 -0.00000 -0.00095 0.00025 -0.00070 0.99791 D60 -3.12222 0.00001 -0.00087 0.00028 -0.00059 -3.12281 D61 1.05130 0.00001 -0.00082 0.00031 -0.00051 1.05079 D62 -1.03032 0.00001 -0.00086 0.00029 -0.00057 -1.03089 D63 1.92103 0.00000 0.00107 0.00034 0.00141 1.92244 D64 -1.26332 0.00000 0.00123 0.00069 0.00191 -1.26141 D65 -2.15930 0.00000 0.00113 0.00033 0.00147 -2.15783 D66 0.93953 -0.00000 0.00129 0.00068 0.00197 0.94150 D67 -0.11484 -0.00000 0.00091 0.00033 0.00124 -0.11360 D68 2.98400 -0.00000 0.00107 0.00068 0.00174 2.98574 D69 0.00655 0.00000 -0.00023 -0.00007 -0.00030 0.00626 D70 -3.13542 -0.00000 -0.00026 -0.00007 -0.00033 -3.13575 D71 3.13868 0.00000 -0.00011 0.00001 -0.00010 3.13858 D72 -0.00329 0.00000 -0.00014 0.00000 -0.00013 -0.00342 D73 3.13549 -0.00000 0.00024 0.00006 0.00030 3.13579 D74 0.00307 -0.00000 0.00028 0.00002 0.00030 0.00337 D75 0.00311 -0.00000 0.00012 -0.00001 0.00010 0.00322 D76 -3.12930 -0.00000 0.00016 -0.00006 0.00010 -3.12920 D77 -3.14044 -0.00000 0.00006 -0.00001 0.00005 -3.14039 D78 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D79 0.00153 -0.00000 0.00008 -0.00000 0.00008 0.00161 D80 -3.13964 0.00000 0.00002 0.00001 0.00003 -3.13961 D81 -0.00125 0.00000 -0.00005 0.00002 -0.00003 -0.00128 D82 -3.14023 0.00000 -0.00004 -0.00001 -0.00005 -3.14028 D83 3.13108 0.00000 -0.00009 0.00006 -0.00003 3.13105 D84 -0.00790 0.00000 -0.00008 0.00003 -0.00005 -0.00795 D85 0.00127 0.00000 -0.00041 -0.00042 -0.00083 0.00044 D86 -3.13794 -0.00000 -0.00173 -0.00120 -0.00293 -3.14087 D87 3.14152 0.00000 0.00064 0.00020 0.00084 -3.14083 D88 0.00230 -0.00000 -0.00068 -0.00058 -0.00126 0.00105 D89 -3.05924 -0.00001 -0.01802 -0.01036 -0.02838 -3.08762 D90 0.08326 -0.00001 -0.01812 -0.01043 -0.02855 0.05472 D91 0.08376 -0.00001 -0.01912 -0.01101 -0.03012 0.05363 D92 -3.05692 -0.00001 -0.01922 -0.01108 -0.03029 -3.08721 D93 -3.14146 0.00000 0.00003 0.00001 0.00004 -3.14142 D94 0.00059 -0.00000 -0.00000 0.00001 0.00000 0.00059 D95 -0.00030 0.00000 0.00009 0.00000 0.00009 -0.00021 D96 -3.14143 -0.00000 0.00005 -0.00000 0.00005 -3.14138 D97 3.14135 -0.00000 -0.00004 -0.00002 -0.00006 3.14128 D98 -0.00071 -0.00000 -0.00001 -0.00001 -0.00002 -0.00073 D99 -0.00283 0.00000 -0.00006 0.00001 -0.00004 -0.00288 D100 3.13830 0.00000 -0.00002 0.00002 -0.00001 3.13829 D101 -3.13747 -0.00000 -0.00097 -0.00059 -0.00156 -3.13903 D102 0.00957 -0.00000 -0.00195 -0.00120 -0.00315 0.00642 D103 0.00323 -0.00000 -0.00087 -0.00052 -0.00140 0.00183 D104 -3.13293 -0.00000 -0.00185 -0.00113 -0.00298 -3.13591 D105 3.13826 0.00000 0.00082 0.00052 0.00134 3.13959 D106 -0.00222 -0.00000 0.00056 0.00024 0.00080 -0.00142 D107 -0.00245 0.00000 0.00072 0.00045 0.00117 -0.00128 D108 3.14026 -0.00000 0.00047 0.00017 0.00064 3.14090 D109 -0.00182 0.00000 0.00046 0.00026 0.00072 -0.00110 D110 -3.14063 -0.00000 -0.00014 -0.00008 -0.00022 -3.14085 D111 3.13443 0.00000 0.00142 0.00086 0.00228 3.13671 D112 -0.00437 0.00000 0.00082 0.00051 0.00134 -0.00304 D113 0.00028 -0.00000 -0.00015 -0.00012 -0.00028 0.00000 D114 -3.14026 -0.00000 -0.00028 -0.00020 -0.00048 -3.14074 D115 3.14075 0.00000 0.00010 0.00016 0.00026 3.14101 D116 0.00021 0.00000 -0.00003 0.00009 0.00006 0.00027 D117 -0.00042 0.00000 0.00012 0.00008 0.00020 -0.00022 D118 3.14135 -0.00000 -0.00010 -0.00005 -0.00015 3.14120 D119 3.13839 0.00000 0.00072 0.00043 0.00114 3.13954 D120 -0.00302 0.00000 0.00050 0.00029 0.00079 -0.00223 D121 0.00118 -0.00000 -0.00028 -0.00015 -0.00042 0.00076 D122 -3.14059 0.00000 -0.00005 -0.00002 -0.00007 -3.14066 D123 -3.14146 -0.00000 -0.00015 -0.00008 -0.00022 3.14150 D124 -0.00005 0.00000 0.00008 0.00006 0.00013 0.00008 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.106139 0.001800 NO RMS Displacement 0.015991 0.001200 NO Predicted change in Energy=-4.390854D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751134 -1.711559 2.549226 2 9 0 -3.579170 -1.154721 1.747219 3 9 0 -7.062052 -1.198998 -1.396606 4 8 0 -0.921610 0.302359 -1.305201 5 7 0 -2.141621 2.080058 0.712838 6 7 0 1.561841 -1.011594 0.214649 7 7 0 -1.828464 2.807014 -0.394459 8 7 0 -3.448104 3.839968 0.784828 9 7 0 8.716489 0.913390 -1.616264 10 6 0 -1.589565 -0.201826 -0.159203 11 6 0 -0.888354 -1.553862 0.231198 12 6 0 -1.452833 0.824834 0.999105 13 6 0 -3.075487 -0.470040 -0.480193 14 6 0 -0.813680 -2.522241 -0.962686 15 6 0 0.483553 -1.370736 0.840720 16 6 0 -3.992271 -0.930184 0.465959 17 6 0 -3.578516 -0.268924 -1.770365 18 6 0 2.668649 -0.968357 1.043558 19 6 0 -5.327023 -1.182653 0.194880 20 6 0 -4.911491 -0.507148 -2.097152 21 6 0 -3.108398 2.714679 1.399716 22 6 0 2.414148 -1.317256 2.346666 23 6 0 -5.759116 -0.960417 -1.101553 24 6 0 3.973420 -0.569534 0.486050 25 6 0 -2.641225 3.848222 -0.307850 26 6 0 5.140319 -0.571187 1.270073 27 6 0 4.071484 -0.174685 -0.858456 28 6 0 6.360903 -0.191244 0.735492 29 6 0 5.287989 0.207151 -1.404969 30 6 0 6.444016 0.202114 -0.610230 31 6 0 7.699156 0.595038 -1.166062 32 1 0 -1.514338 -2.010292 0.999557 33 1 0 -0.395780 1.045778 1.148769 34 1 0 -1.865996 0.434706 1.926431 35 1 0 -0.181317 -2.117347 -1.751762 36 1 0 -1.808447 -2.709936 -1.370557 37 1 0 -0.394202 -3.476055 -0.636137 38 1 0 -1.098867 1.258862 -1.364709 39 1 0 -2.899713 0.076092 -2.537964 40 1 0 -5.995745 -1.537276 0.967680 41 1 0 -5.282700 -0.347092 -3.101064 42 1 0 -3.521935 2.333556 2.320456 43 1 0 3.091655 -1.365009 3.183931 44 1 0 -2.646496 4.630710 -1.051202 45 1 0 5.102983 -0.874582 2.308536 46 1 0 3.180927 -0.169873 -1.471965 47 1 0 7.250299 -0.198802 1.352804 48 1 0 5.347153 0.509716 -2.442953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439011 0.000000 3 F 8.768021 4.692128 0.000000 4 O 4.659458 4.301509 6.321982 0.000000 5 N 5.110451 3.687857 6.277946 2.953155 0.000000 6 N 2.568549 5.366493 8.775124 3.194362 4.849962 7 N 5.978052 4.831884 6.666549 2.815161 1.361117 8 N 7.180957 5.088250 6.573466 4.823492 2.193026 9 N 9.364216 12.914075 15.920829 9.662457 11.166216 10 C 3.885068 2.915644 5.698564 1.419042 2.504439 11 C 2.843597 3.114181 6.394546 2.409811 3.874020 12 C 3.700491 2.999937 6.426404 2.421778 1.460125 13 C 5.036047 2.384083 4.154985 2.432370 2.966214 14 C 3.929297 4.106292 6.401673 2.847337 5.074639 15 C 1.762599 4.168227 7.872183 3.062467 4.337726 16 C 5.239317 1.364807 3.600689 3.753016 3.542233 17 C 6.283784 3.627401 3.624880 2.757153 3.707922 18 C 2.548774 6.290081 10.034647 4.474523 5.704464 19 C 6.539623 2.337846 2.354448 4.884994 4.589155 20 C 7.423258 4.119906 2.365235 4.147486 4.718247 21 C 5.984057 3.913393 6.226369 4.232955 1.345066 22 C 1.721081 6.025414 10.189428 5.204476 5.913219 23 C 7.501717 3.592412 1.357063 5.003753 5.061895 24 C 3.992999 7.679492 11.212594 5.284893 6.668245 25 C 7.112112 5.489306 6.797318 4.065086 2.101859 26 C 4.711860 8.752010 12.506126 6.643953 7.769573 27 C 4.999900 8.141408 11.193501 5.035687 6.793784 28 C 6.088555 10.037775 13.628541 7.579121 8.800695 29 C 6.316657 9.508811 12.429837 6.211130 7.949339 30 C 6.786252 10.385703 13.601301 7.399019 8.887652 31 C 8.209675 11.779198 14.871617 8.626855 10.128003 32 H 2.760992 2.356805 6.097288 3.318372 4.148090 33 H 3.298424 3.915905 7.480451 2.617469 2.075508 34 H 3.441467 2.343792 6.380483 3.369396 2.062998 35 H 4.419573 4.971411 6.950828 2.569518 5.247404 36 H 4.786743 3.908284 5.466624 3.140808 5.234079 37 H 3.817300 4.605757 7.086856 3.873270 5.978595 38 H 5.250218 4.654179 6.449936 0.974607 2.465340 39 H 6.511826 4.509918 4.500402 2.341750 3.893366 40 H 6.931958 2.567852 2.615586 5.856372 5.291911 41 H 8.378228 5.201935 2.607108 4.760884 5.504842 42 H 5.888498 3.535527 6.231205 4.902330 2.134002 43 H 2.449691 6.827025 11.140317 6.248098 6.735129 44 H 8.045579 6.494017 7.321334 4.666301 3.142063 45 H 4.438136 8.704788 12.720904 7.123202 7.985013 46 H 4.944761 7.551952 10.294824 4.132992 6.177788 47 H 6.779307 10.878729 14.608321 8.607918 9.685604 48 H 7.139979 10.000357 12.569922 6.374549 8.276879 6 7 8 9 10 6 N 0.000000 7 N 5.142659 0.000000 8 N 6.997306 2.254096 0.000000 9 N 7.631959 10.783072 12.739993 0.000000 10 C 3.275187 3.027463 4.547686 10.468118 0.000000 11 C 2.509539 4.504719 5.996018 10.087292 1.572296 12 C 3.616089 2.451970 3.621885 10.500624 1.553835 13 C 4.720264 3.507349 4.507248 11.927079 1.543676 14 C 3.051438 5.454688 7.104343 10.151593 2.575250 15 C 1.297557 4.932006 6.527824 8.890177 2.581475 16 C 5.560391 4.403298 4.811668 13.009497 2.587340 17 C 5.560136 3.796998 4.840353 12.352683 2.560522 18 C 1.383468 6.045274 7.784703 6.869642 4.490723 19 C 6.891015 5.338977 5.394913 14.314114 3.880204 20 C 6.892236 4.836102 5.417077 13.710252 3.857987 21 C 6.091028 2.205860 1.326560 12.335669 3.639104 22 C 2.316323 6.520975 7.962555 7.771750 4.853172 23 C 7.438509 5.490314 5.651806 14.605452 4.341502 24 C 2.466736 6.770393 8.637823 5.395878 5.612340 25 C 6.446439 1.323705 1.358332 11.803510 4.187000 26 C 3.756779 7.921290 9.667200 4.829482 6.889891 27 C 2.854870 6.626855 8.681130 4.830554 5.704137 28 C 4.896453 8.793865 10.605174 3.507101 8.000659 29 C 4.241778 7.643580 9.711431 3.506855 7.001425 30 C 5.097955 8.675597 10.631755 2.584985 8.056366 31 C 6.492632 9.811409 11.772720 1.157150 9.377052 32 H 3.328116 5.024777 6.165314 10.957201 2.149170 33 H 2.989588 2.745194 4.154110 9.523464 2.166202 34 H 4.095369 3.319003 3.924554 11.169996 2.198057 35 H 2.850976 5.367000 7.252295 9.400781 2.861578 36 H 4.093420 5.602669 7.087693 11.133874 2.793905 37 H 3.259373 6.449222 8.054170 10.160343 3.518088 38 H 3.837799 1.967351 4.098967 9.824655 1.956435 39 H 5.354008 3.633197 5.050588 11.682754 2.729877 40 H 7.613179 6.172075 5.953038 15.137119 4.740012 41 H 7.634347 5.404243 5.999781 14.134028 4.723865 42 H 6.439660 3.234621 2.152412 12.934205 4.038678 43 H 3.358850 7.376871 8.695741 7.737682 5.868847 44 H 7.151788 2.103891 2.153800 11.968926 5.026546 45 H 4.116165 8.300920 9.882800 5.626573 7.164672 46 H 2.484874 5.925949 8.069448 5.642405 4.947925 47 H 5.857865 9.721717 11.449458 3.493143 8.968242 48 H 4.868863 7.807905 9.943123 3.492677 7.337566 11 12 13 14 15 11 C 0.000000 12 C 2.562521 0.000000 13 C 2.542498 2.549122 0.000000 14 C 1.539056 3.931927 3.091941 0.000000 15 C 1.512342 2.931758 3.901644 2.502209 0.000000 16 C 3.174648 3.132584 1.395503 3.831333 4.513040 17 C 3.590863 3.658525 1.399297 3.657062 4.952995 18 C 3.695270 4.494900 5.963660 4.308850 2.231076 19 C 4.454312 4.436905 2.456207 4.848166 5.849382 20 C 4.764709 4.829420 2.446803 4.705281 6.203496 21 C 4.951210 2.544189 3.698320 6.186437 5.468565 22 C 3.929085 4.621473 6.232575 4.777309 2.449068 23 C 5.084558 5.113117 2.797933 5.188055 6.550702 24 C 4.966960 5.625985 7.115519 5.369192 3.598178 25 C 5.704879 3.501611 4.343462 6.659694 6.190393 26 C 6.195952 6.744772 8.400781 6.651461 4.744376 27 C 5.262079 5.913345 7.163066 5.420951 4.146202 28 C 7.393428 7.883932 9.518459 7.732529 5.995459 29 C 6.627626 7.183299 8.441654 6.698922 5.533123 30 C 7.586508 8.083191 9.544089 7.760186 6.332949 31 C 8.961888 9.407426 10.848858 9.067920 7.743150 32 H 1.091128 2.835793 2.645604 2.145557 2.103765 33 H 2.800482 1.090219 3.483109 4.166971 2.589916 34 H 2.789983 1.087582 2.841350 4.265900 3.155752 35 H 2.179345 4.223796 3.564650 1.089248 2.778568 36 H 2.179150 4.270405 2.723100 1.091398 3.454919 37 H 2.165937 4.721479 4.031096 1.091952 2.717338 38 H 3.240780 2.429257 2.771010 3.813094 3.779253 39 H 3.790854 3.894218 2.136253 3.685697 4.995528 40 H 5.160244 5.120410 3.429758 5.616962 6.482681 41 H 5.645400 5.731726 3.428684 5.410737 7.059403 42 H 5.139335 2.881561 3.987868 6.456967 5.652905 43 H 4.959312 5.497386 7.229136 5.812510 3.506120 44 H 6.556260 4.484784 5.150508 7.384562 7.028081 45 H 6.377528 6.897923 8.650319 6.958633 4.872349 46 H 4.623336 5.344844 6.341642 4.663677 3.750521 47 H 8.326575 8.770259 10.490724 8.705608 6.886546 48 H 7.091614 7.628033 8.703632 7.024231 6.162242 16 17 18 19 20 16 C 0.000000 17 C 2.368460 0.000000 18 C 6.686026 6.887267 0.000000 19 C 1.385202 2.784666 8.043441 0.000000 20 C 2.755623 1.392969 8.217986 2.425363 0.000000 21 C 3.864992 4.378620 6.860457 4.643611 5.085214 22 C 6.687981 7.345813 1.372805 8.035796 8.606322 23 C 2.362149 2.383378 8.696482 1.384497 1.383886 24 C 7.973876 7.887554 1.473872 9.325177 9.253025 25 C 5.025661 4.468597 7.295238 5.725028 5.227328 26 C 9.174949 9.238708 2.513604 10.540170 10.601000 27 C 8.206644 7.704737 2.493094 9.510912 9.074070 28 C 10.383010 10.250728 3.785703 11.742349 11.627147 29 C 9.535047 8.886792 3.773333 10.824488 10.247864 30 C 10.552553 10.100443 4.284672 11.879526 11.474386 31 C 11.902910 11.326849 5.712497 13.217173 12.692917 32 H 2.755270 3.868548 4.311027 3.983598 4.836290 33 H 4.159977 4.514377 3.668588 5.494813 5.774014 34 H 2.918382 4.134504 4.828152 4.194380 5.133357 35 H 4.566291 3.867554 4.154071 5.580444 5.008650 36 H 3.362944 3.041633 5.376378 4.142893 3.874158 37 H 4.543366 4.659616 4.300115 5.502999 5.599542 38 H 4.063872 2.940638 4.995441 5.125487 4.265134 39 H 3.351093 1.081211 6.702599 3.865838 2.140499 40 H 2.152717 3.866342 8.683384 1.081742 3.410274 41 H 3.837819 2.163588 8.988205 3.400496 1.082244 42 H 3.783170 4.848806 7.131369 4.487776 5.432837 43 H 7.599899 8.380790 2.217536 8.935425 9.626844 44 H 5.919158 5.039075 7.999271 6.521743 5.711550 45 H 9.280185 9.611071 2.744984 10.646476 10.946907 46 H 7.469163 6.766751 2.688468 8.728648 8.123536 47 H 11.301186 11.270419 4.656110 12.668771 12.645410 48 H 9.887363 8.984778 4.638410 11.124761 10.314716 21 22 23 24 25 21 C 0.000000 22 C 6.903023 0.000000 23 C 5.175808 8.878052 0.000000 24 C 7.859579 2.540139 9.868917 0.000000 25 C 2.102129 7.699701 5.785691 7.993770 0.000000 26 C 8.880037 3.024514 11.161264 1.405827 9.086993 27 C 8.062163 3.784844 9.864947 1.404714 7.845215 28 C 9.927398 4.409157 12.282558 2.430103 9.921902 29 C 9.200721 4.965636 11.112777 2.430491 8.793946 30 C 10.079756 5.224132 12.268224 2.810893 9.794240 31 C 11.308373 6.627778 13.548014 4.238728 10.873969 32 H 5.002650 4.210464 4.851293 5.696925 6.107484 33 H 3.194761 3.861940 6.152573 4.705139 3.875235 34 H 2.649390 4.643877 5.125568 6.097702 4.152719 35 H 6.469010 4.916676 5.733507 4.966424 6.612415 36 H 6.228221 5.795482 4.329084 6.438812 6.695692 37 H 7.059515 4.630806 5.943682 5.365006 7.668241 38 H 3.714790 5.722933 5.168402 5.700564 3.193838 39 H 4.744577 7.351064 3.363602 7.536673 4.389668 40 H 5.157767 8.525040 2.161130 10.027599 6.471736 41 H 5.861660 9.479475 2.145037 9.929382 5.690351 42 H 1.078902 6.968945 5.250274 8.244593 3.158774 43 H 7.633343 1.078105 9.842013 2.947686 8.499189 44 H 3.145079 8.516685 6.399347 8.557392 1.079300 45 H 9.007525 2.725297 11.385134 2.165738 9.440503 46 H 7.491515 4.060342 8.982568 2.149790 7.169219 47 H 10.760723 5.062317 13.260800 3.409786 10.815656 48 H 9.545906 5.905997 11.283168 3.410423 8.917313 26 27 28 29 30 26 C 0.000000 27 C 2.414593 0.000000 28 C 1.385625 2.789693 0.000000 29 C 2.789886 1.387212 2.427228 0.000000 30 C 2.415193 2.415057 1.404495 1.402867 0.000000 31 C 3.720548 3.721169 2.454602 2.453826 1.427836 32 H 6.813859 6.166286 8.086909 7.547877 8.415555 33 H 5.768681 5.047270 6.881409 6.287297 7.112570 34 H 7.108521 6.586397 8.336187 7.894903 8.691665 35 H 6.312045 4.760068 7.259267 5.952887 7.111824 36 H 7.735149 6.423655 8.804405 7.672678 8.784150 37 H 6.534740 5.557952 7.635627 6.815013 7.764717 38 H 7.015596 5.389237 7.884277 6.472993 7.653825 39 H 8.919766 7.175042 9.825782 8.266760 9.541348 40 H 11.181981 10.321847 12.431913 11.661695 12.659500 41 H 11.304707 9.620799 12.260381 10.720233 12.000907 42 H 9.196493 8.605624 10.322655 9.798732 10.604346 43 H 2.913766 4.326411 4.249772 5.324807 5.299987 44 H 9.647929 8.261975 10.371921 9.091153 10.121479 45 H 1.082519 3.403481 2.126918 3.872272 3.387748 46 H 3.393971 1.081438 3.871120 2.141576 3.395396 47 H 2.144185 3.872353 1.082661 3.408925 2.159705 48 H 3.872685 2.146245 3.409039 1.082801 2.157916 31 32 33 34 35 31 C 0.000000 32 H 9.816625 0.000000 33 H 8.431464 3.257760 0.000000 34 H 10.053922 2.638328 1.771920 0.000000 35 H 8.354755 3.059112 4.297026 4.783327 0.000000 36 H 10.067730 2.488663 4.737935 4.556558 1.773142 37 H 9.075080 2.465494 4.861365 4.901733 1.770884 38 H 8.825266 4.055828 2.618646 3.478408 3.520013 39 H 10.699880 4.334319 4.560918 4.596520 3.580358 40 H 14.023193 4.506414 6.169650 4.675762 6.445108 41 H 13.159044 5.812218 6.624437 6.128685 5.565835 42 H 11.878179 4.964295 3.578277 2.550102 6.895884 43 H 6.632744 5.138390 4.702763 5.422046 5.969877 44 H 11.105510 7.042038 4.770464 5.204029 7.218321 45 H 4.579599 6.840482 5.938790 7.101190 6.778961 46 H 4.592718 5.616144 4.597704 6.114412 3.895590 47 H 2.678869 8.956849 7.749395 9.156266 8.279375 48 H 2.677619 8.079690 6.794786 8.433663 6.159804 36 37 38 39 40 36 H 0.000000 37 H 1.768163 0.000000 38 H 4.031736 4.842191 0.000000 39 H 3.211799 4.744711 2.453267 0.000000 40 H 4.937200 6.140714 6.102282 4.947515 0.000000 41 H 4.544020 6.305846 4.806088 2.484914 4.298796 42 H 6.480465 7.230196 4.539457 5.393287 4.788849 43 H 6.823723 5.585754 6.718281 8.409123 9.355335 44 H 7.395228 8.424058 3.723278 4.797825 7.303246 45 H 8.041897 6.757056 7.517130 9.404014 11.199054 46 H 5.599648 4.940749 4.513249 6.178271 9.593381 47 H 9.786898 8.551881 8.900462 10.873655 13.319066 48 H 7.919521 7.219011 6.578374 8.258805 12.020147 41 42 43 44 45 41 H 0.000000 42 H 6.299130 0.000000 43 H 10.519845 7.626568 0.000000 44 H 5.994166 4.172695 9.317262 0.000000 45 H 11.721963 9.202255 2.247726 10.082187 0.000000 46 H 8.620809 8.098022 4.807670 7.561845 4.299197 47 H 13.301691 11.108115 4.691203 11.271645 2.445622 48 H 10.684616 10.231187 6.345368 9.100439 4.955053 46 47 48 46 H 0.000000 47 H 4.953781 0.000000 48 H 2.469251 4.304850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2700117 0.0615791 0.0586567 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 3072.8119056141 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-24775.chk" B after Tr= 0.000110 -0.000740 0.000057 Rot= 1.000000 -0.000587 -0.000051 0.000066 Ang= -0.07 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42616083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1903. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3565 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1903. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2436 657. Error on total polarization charges = 0.02261 SCF Done: E(RB3LYP) = -1795.82580035 A.U. after 12 cycles NFock= 12 Conv=0.16D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000110582 -0.000006244 -0.000146170 2 9 -0.000031003 0.000011013 -0.000056794 3 9 -0.000073783 -0.000015801 -0.000006562 4 8 0.000108219 0.000044685 -0.000050772 5 7 0.000000749 -0.000087096 0.000121314 6 7 0.000042935 0.000006002 0.000043862 7 7 0.000131550 -0.000028263 -0.000105213 8 7 0.000085533 -0.000094616 -0.000067573 9 7 -0.000132164 -0.000025281 0.000057161 10 6 -0.000023754 0.000007162 0.000144768 11 6 -0.000006628 -0.000031151 -0.000067973 12 6 -0.000006952 0.000083096 -0.000035462 13 6 -0.000075161 0.000012513 -0.000249583 14 6 0.000022511 -0.000070805 -0.000084350 15 6 0.000036585 -0.000017326 0.000204977 16 6 -0.000078043 -0.000057424 0.000187206 17 6 0.000011619 -0.000001718 0.000028296 18 6 -0.000164372 -0.000038596 -0.000061018 19 6 0.000044852 -0.000016949 0.000082520 20 6 -0.000119625 -0.000046533 0.000043170 21 6 -0.000057662 0.000058821 -0.000035123 22 6 0.000118372 0.000024776 0.000083004 23 6 0.000181947 0.000080331 -0.000115422 24 6 0.000126136 0.000016029 0.000010813 25 6 -0.000139874 0.000061465 0.000164986 26 6 0.000046108 0.000016243 -0.000018008 27 6 -0.000012409 0.000043274 -0.000153635 28 6 -0.000098458 -0.000038552 0.000052772 29 6 0.000003835 -0.000026899 0.000099160 30 6 -0.000043851 0.000021905 -0.000056869 31 6 0.000152675 0.000019647 -0.000058611 32 1 0.000022532 0.000003468 0.000018189 33 1 0.000006153 -0.000025107 -0.000045392 34 1 0.000008819 0.000028313 0.000000250 35 1 -0.000006112 0.000016401 0.000027251 36 1 0.000014000 0.000005264 0.000004619 37 1 -0.000022041 0.000015764 0.000005788 38 1 -0.000011668 0.000012089 -0.000014175 39 1 0.000039670 0.000012973 0.000045014 40 1 -0.000012291 -0.000000586 -0.000010111 41 1 -0.000018717 -0.000002767 0.000001914 42 1 -0.000011355 0.000037467 0.000014733 43 1 0.000043178 -0.000006807 -0.000022747 44 1 0.000003098 -0.000006523 0.000001011 45 1 -0.000030269 0.000003347 0.000021952 46 1 0.000013982 -0.000010858 0.000023029 47 1 0.000028636 0.000002485 0.000008833 48 1 -0.000006918 0.000011368 -0.000035029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249583 RMS 0.000068587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000145802 RMS 0.000035749 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.30D-06 DEPred=-4.39D-07 R= 2.95D+00 TightC=F SS= 1.41D+00 RLast= 5.96D-02 DXNew= 6.3310D-01 1.7876D-01 Trust test= 2.95D+00 RLast= 5.96D-02 DXMaxT set to 3.76D-01 ITU= 1 0 0 0 0 0 0 0 1 1 1 0 1 1 -1 0 Eigenvalues --- -0.00075 0.00060 0.00261 0.00323 0.00646 Eigenvalues --- 0.00825 0.00886 0.01227 0.01388 0.01497 Eigenvalues --- 0.01635 0.01756 0.01758 0.02016 0.02033 Eigenvalues --- 0.02050 0.02110 0.02113 0.02140 0.02150 Eigenvalues --- 0.02155 0.02156 0.02162 0.02188 0.02191 Eigenvalues --- 0.02227 0.02241 0.02280 0.02284 0.02297 Eigenvalues --- 0.02364 0.02470 0.02502 0.02909 0.03214 Eigenvalues --- 0.03553 0.04662 0.04816 0.04951 0.05347 Eigenvalues --- 0.05452 0.05549 0.05622 0.05718 0.06270 Eigenvalues --- 0.06933 0.07822 0.08797 0.09359 0.12021 Eigenvalues --- 0.13834 0.15720 0.15979 0.15996 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16016 Eigenvalues --- 0.16025 0.16079 0.16097 0.16482 0.17318 Eigenvalues --- 0.17562 0.18423 0.19011 0.20907 0.22112 Eigenvalues --- 0.22428 0.22937 0.23347 0.23772 0.23984 Eigenvalues --- 0.24028 0.24451 0.24846 0.24930 0.25003 Eigenvalues --- 0.25012 0.25215 0.25486 0.25773 0.25820 Eigenvalues --- 0.26997 0.27212 0.28568 0.28813 0.30064 Eigenvalues --- 0.31101 0.31915 0.33012 0.34186 0.34596 Eigenvalues --- 0.34640 0.34787 0.34858 0.35055 0.35228 Eigenvalues --- 0.35420 0.35628 0.35653 0.35699 0.35746 Eigenvalues --- 0.35787 0.35830 0.36103 0.36172 0.36343 Eigenvalues --- 0.36670 0.37841 0.41032 0.41476 0.41508 Eigenvalues --- 0.42363 0.42895 0.44109 0.45234 0.45594 Eigenvalues --- 0.45744 0.46524 0.47032 0.47382 0.47534 Eigenvalues --- 0.47822 0.48109 0.48750 0.49722 0.50868 Eigenvalues --- 0.51763 0.53130 0.54132 0.58672 0.61613 Eigenvalues --- 0.65238 0.93178 1.44531 Use linear search instead of GDIIS. RFO step: Lambda=-7.53824588D-04 EMin=-7.51210924D-04 I= 1 Eig= -7.51D-04 Dot1= -2.66D-05 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.66D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.29D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.13308599 RMS(Int)= 0.01143264 Iteration 2 RMS(Cart)= 0.04152506 RMS(Int)= 0.00076047 Iteration 3 RMS(Cart)= 0.00141012 RMS(Int)= 0.00006875 Iteration 4 RMS(Cart)= 0.00000158 RMS(Int)= 0.00006875 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33083 -0.00011 0.00000 0.00967 0.00965 3.34048 R2 3.25237 0.00011 0.00000 0.00485 0.00487 3.25724 R3 2.57911 -0.00006 0.00000 0.00155 0.00155 2.58066 R4 2.56448 0.00008 0.00000 -0.01534 -0.01534 2.54914 R5 2.68160 0.00012 0.00000 -0.00681 -0.00681 2.67479 R6 1.84174 0.00001 0.00000 -0.00164 -0.00164 1.84010 R7 2.57214 0.00007 0.00000 -0.00338 -0.00331 2.56882 R8 2.75924 -0.00007 0.00000 -0.00404 -0.00404 2.75519 R9 2.54181 0.00005 0.00000 0.00895 0.00903 2.55083 R10 2.45203 -0.00001 0.00000 -0.00298 -0.00300 2.44902 R11 2.61438 -0.00010 0.00000 -0.00060 -0.00060 2.61378 R12 2.50144 0.00008 0.00000 0.00209 0.00204 2.50348 R13 2.50683 -0.00009 0.00000 -0.00615 -0.00616 2.50067 R14 2.56688 -0.00012 0.00000 -0.00146 -0.00155 2.56533 R15 2.18670 -0.00015 0.00000 0.00113 0.00113 2.18782 R16 2.97121 0.00007 0.00000 0.00817 0.00817 2.97937 R17 2.93632 0.00002 0.00000 -0.00007 -0.00007 2.93625 R18 2.91712 0.00014 0.00000 0.00159 0.00159 2.91872 R19 2.90839 0.00005 0.00000 -0.00055 -0.00055 2.90784 R20 2.85791 0.00004 0.00000 0.00120 0.00120 2.85912 R21 2.06193 -0.00000 0.00000 -0.00254 -0.00254 2.05940 R22 2.06022 -0.00001 0.00000 0.00033 0.00033 2.06054 R23 2.05523 -0.00001 0.00000 -0.00106 -0.00106 2.05417 R24 2.63712 0.00014 0.00000 -0.00039 -0.00039 2.63673 R25 2.64429 -0.00006 0.00000 0.00115 0.00115 2.64544 R26 2.05838 -0.00002 0.00000 -0.00021 -0.00021 2.05817 R27 2.06244 -0.00002 0.00000 -0.00235 -0.00235 2.06010 R28 2.06349 -0.00002 0.00000 -0.00070 -0.00070 2.06279 R29 2.61765 -0.00005 0.00000 -0.00528 -0.00528 2.61237 R30 2.63233 0.00005 0.00000 -0.00290 -0.00290 2.62943 R31 2.04319 -0.00000 0.00000 0.00009 0.00009 2.04328 R32 2.59422 0.00002 0.00000 -0.00135 -0.00132 2.59290 R33 2.78522 0.00006 0.00000 0.00381 0.00381 2.78903 R34 2.61632 0.00006 0.00000 0.00720 0.00720 2.62352 R35 2.04420 0.00000 0.00000 0.00075 0.00075 2.04495 R36 2.61517 -0.00011 0.00000 0.00204 0.00204 2.61720 R37 2.04515 0.00000 0.00000 0.00148 0.00148 2.04662 R38 2.03883 0.00000 0.00000 -0.00096 -0.00096 2.03787 R39 2.03732 0.00001 0.00000 -0.00060 -0.00060 2.03672 R40 2.65663 -0.00004 0.00000 0.00003 0.00003 2.65666 R41 2.65452 0.00007 0.00000 0.00414 0.00414 2.65866 R42 2.03958 -0.00000 0.00000 -0.00062 -0.00062 2.03896 R43 2.61845 -0.00008 0.00000 0.00031 0.00032 2.61877 R44 2.04566 0.00002 0.00000 -0.00246 -0.00246 2.04320 R45 2.62145 -0.00004 0.00000 -0.00252 -0.00253 2.61892 R46 2.04362 -0.00003 0.00000 -0.00126 -0.00126 2.04236 R47 2.65411 0.00005 0.00000 0.00223 0.00223 2.65634 R48 2.04593 0.00003 0.00000 -0.00043 -0.00043 2.04551 R49 2.65103 -0.00002 0.00000 0.00058 0.00058 2.65161 R50 2.04620 0.00004 0.00000 0.00013 0.00013 2.04632 R51 2.69822 0.00002 0.00000 -0.00236 -0.00236 2.69586 A1 1.55910 0.00001 0.00000 -0.00295 -0.00294 1.55617 A2 1.88851 0.00001 0.00000 -0.01142 -0.01142 1.87709 A3 2.10610 -0.00004 0.00000 0.00853 0.00793 2.11403 A4 1.90584 -0.00001 0.00000 -0.00212 -0.00244 1.90340 A5 2.27123 0.00005 0.00000 -0.00672 -0.00728 2.26394 A6 1.96534 0.00002 0.00000 0.00088 0.00085 1.96619 A7 1.79837 -0.00007 0.00000 0.00055 0.00066 1.79903 A8 1.79867 0.00005 0.00000 0.00141 0.00134 1.80001 A9 1.87143 -0.00001 0.00000 -0.00246 -0.00247 1.86896 A10 1.90270 -0.00003 0.00000 -0.00444 -0.00447 1.89823 A11 1.92506 0.00002 0.00000 0.00545 0.00545 1.93051 A12 1.92179 0.00001 0.00000 -0.00299 -0.00300 1.91879 A13 1.90870 -0.00001 0.00000 -0.00184 -0.00183 1.90687 A14 1.93319 0.00002 0.00000 0.00600 0.00600 1.93919 A15 1.94990 0.00001 0.00000 0.00430 0.00428 1.95418 A16 1.98287 -0.00001 0.00000 -0.00542 -0.00543 1.97745 A17 1.85324 0.00000 0.00000 -0.00964 -0.00965 1.84359 A18 1.92284 -0.00000 0.00000 -0.00640 -0.00640 1.91644 A19 1.88693 0.00001 0.00000 0.01015 0.01017 1.89709 A20 1.86217 -0.00001 0.00000 0.00808 0.00807 1.87024 A21 1.96096 0.00004 0.00000 -0.00580 -0.00580 1.95516 A22 1.88607 0.00002 0.00000 0.00788 0.00784 1.89391 A23 1.87165 -0.00003 0.00000 -0.00198 -0.00198 1.86967 A24 1.89817 -0.00005 0.00000 -0.01005 -0.01004 1.88813 A25 1.94461 0.00002 0.00000 0.00611 0.00612 1.95073 A26 1.90073 0.00001 0.00000 0.00442 0.00443 1.90516 A27 2.15159 -0.00003 0.00000 0.00371 0.00371 2.15530 A28 2.10923 0.00001 0.00000 -0.00333 -0.00333 2.10590 A29 2.02233 0.00002 0.00000 -0.00042 -0.00043 2.02191 A30 1.93503 -0.00004 0.00000 -0.00069 -0.00069 1.93434 A31 1.93252 0.00001 0.00000 0.00141 0.00141 1.93392 A32 1.91374 -0.00001 0.00000 -0.00700 -0.00701 1.90674 A33 1.89901 0.00002 0.00000 0.00348 0.00348 1.90248 A34 1.89475 0.00002 0.00000 0.00303 0.00303 1.89777 A35 1.88776 0.00000 0.00000 -0.00011 -0.00011 1.88764 A36 1.97692 0.00002 0.00000 -0.00012 -0.00016 1.97677 A37 2.10014 0.00007 0.00000 0.00950 0.00951 2.10965 A38 2.20545 -0.00009 0.00000 -0.00922 -0.00921 2.19624 A39 2.08506 0.00004 0.00000 0.00001 0.00001 2.08507 A40 2.03240 0.00001 0.00000 0.00050 0.00049 2.03290 A41 2.16572 -0.00005 0.00000 -0.00050 -0.00051 2.16521 A42 2.13616 -0.00000 0.00000 0.00080 0.00080 2.13696 A43 2.06548 -0.00006 0.00000 -0.00197 -0.00197 2.06351 A44 2.08151 0.00006 0.00000 0.00118 0.00118 2.08268 A45 1.99597 0.00002 0.00000 0.00153 0.00156 1.99752 A46 2.08295 0.00003 0.00000 0.00039 0.00038 2.08333 A47 2.20427 -0.00005 0.00000 -0.00192 -0.00194 2.20233 A48 2.04285 -0.00002 0.00000 0.00424 0.00424 2.04710 A49 2.11253 0.00002 0.00000 0.00434 0.00434 2.11687 A50 2.12780 -0.00001 0.00000 -0.00858 -0.00859 2.11922 A51 2.06389 -0.00002 0.00000 0.00266 0.00267 2.06656 A52 2.11829 0.00003 0.00000 0.00367 0.00367 2.12196 A53 2.10100 -0.00001 0.00000 -0.00634 -0.00634 2.09465 A54 1.92579 -0.00000 0.00000 0.00003 0.00003 1.92582 A55 2.14675 0.00004 0.00000 -0.00192 -0.00207 2.14468 A56 2.21064 -0.00004 0.00000 0.00199 0.00184 2.21248 A57 1.92738 -0.00007 0.00000 0.00051 0.00042 1.92781 A58 2.10096 0.00008 0.00000 -0.00266 -0.00282 2.09814 A59 2.25484 -0.00001 0.00000 0.00216 0.00200 2.25685 A60 2.06578 -0.00004 0.00000 0.00272 0.00271 2.06849 A61 2.08201 -0.00002 0.00000 0.00406 0.00406 2.08606 A62 2.13540 0.00006 0.00000 -0.00678 -0.00677 2.12863 A63 2.12180 -0.00009 0.00000 -0.00115 -0.00116 2.12064 A64 2.09429 0.00004 0.00000 -0.00165 -0.00165 2.09264 A65 2.06710 0.00005 0.00000 0.00281 0.00281 2.06990 A66 1.99609 0.00004 0.00000 0.00015 0.00008 1.99616 A67 2.12728 -0.00003 0.00000 -0.00435 -0.00433 2.12295 A68 2.15981 -0.00001 0.00000 0.00423 0.00424 2.16405 A69 2.11262 -0.00002 0.00000 -0.00076 -0.00080 2.11182 A70 2.10215 -0.00002 0.00000 0.00096 0.00090 2.10305 A71 2.06842 0.00004 0.00000 -0.00014 -0.00020 2.06822 A72 2.11259 -0.00005 0.00000 -0.00184 -0.00185 2.11074 A73 2.07917 0.00001 0.00000 -0.00372 -0.00373 2.07544 A74 2.09143 0.00004 0.00000 0.00556 0.00556 2.09699 A75 2.09276 -0.00000 0.00000 -0.00303 -0.00302 2.08974 A76 2.09642 0.00001 0.00000 0.00295 0.00293 2.09935 A77 2.09401 -0.00001 0.00000 0.00009 0.00008 2.09408 A78 2.09263 0.00001 0.00000 -0.00128 -0.00129 2.09134 A79 2.09727 -0.00001 0.00000 0.00083 0.00083 2.09811 A80 2.09329 0.00000 0.00000 0.00045 0.00045 2.09374 A81 2.08868 0.00001 0.00000 0.00411 0.00411 2.09279 A82 2.09680 -0.00002 0.00000 -0.00401 -0.00402 2.09279 A83 2.09770 0.00000 0.00000 -0.00009 -0.00010 2.09760 A84 3.14133 0.00001 0.00000 -0.00996 -0.00996 3.13137 A85 3.14163 -0.00002 0.00000 -0.00609 -0.00609 3.13554 D1 0.00912 0.00001 0.00000 0.01371 0.01370 0.02282 D2 3.11368 0.00000 0.00000 0.01789 0.01791 3.13159 D3 -0.00506 -0.00001 0.00000 -0.01054 -0.01052 -0.01558 D4 3.13628 0.00001 0.00000 0.01705 0.01701 -3.12990 D5 -2.77700 -0.00001 0.00000 -0.08924 -0.08925 -2.86624 D6 -0.69686 -0.00002 0.00000 -0.09663 -0.09662 -0.79348 D7 1.42934 0.00000 0.00000 -0.08861 -0.08861 1.34073 D8 -3.13962 -0.00000 0.00000 0.03465 0.03499 -3.10463 D9 -0.00369 -0.00000 0.00000 -0.01812 -0.01810 -0.02180 D10 -1.00369 0.00000 0.00000 0.05688 0.05686 -0.94683 D11 1.09052 -0.00002 0.00000 0.04605 0.04599 1.13652 D12 3.13706 -0.00002 0.00000 0.05426 0.05422 -3.09190 D13 2.14490 0.00000 0.00000 0.12202 0.12208 2.26698 D14 -2.04407 -0.00003 0.00000 0.11119 0.11121 -1.93286 D15 0.00247 -0.00002 0.00000 0.11941 0.11945 0.12191 D16 0.00005 0.00001 0.00000 0.02704 0.02703 0.02708 D17 -3.13713 0.00001 0.00000 0.00193 0.00187 -3.13526 D18 3.13527 0.00001 0.00000 -0.03225 -0.03200 3.10327 D19 -0.00192 0.00001 0.00000 -0.05737 -0.05715 -0.05907 D20 -0.01052 -0.00001 0.00000 -0.01285 -0.01285 -0.02337 D21 -3.11241 -0.00000 0.00000 -0.01782 -0.01780 -3.13021 D22 0.00662 -0.00000 0.00000 0.00456 0.00457 0.01120 D23 -3.13527 -0.00000 0.00000 0.00092 0.00092 -3.13435 D24 0.00626 -0.00000 0.00000 0.00379 0.00387 0.01013 D25 -3.13848 0.00000 0.00000 0.01249 0.01250 -3.12599 D26 0.00352 -0.00001 0.00000 -0.02304 -0.02300 -0.01947 D27 3.14051 -0.00001 0.00000 0.00321 0.00336 -3.13932 D28 -0.00627 0.00001 0.00000 0.01182 0.01180 0.00553 D29 3.13854 -0.00000 0.00000 0.00295 0.00295 3.14150 D30 -0.92315 -0.00001 0.00000 0.00577 0.00576 -0.91739 D31 1.26541 -0.00001 0.00000 -0.00370 -0.00371 1.26170 D32 -2.97652 -0.00002 0.00000 -0.00294 -0.00292 -2.97944 D33 -2.99096 0.00003 0.00000 0.01418 0.01417 -2.97679 D34 -0.80241 0.00003 0.00000 0.00472 0.00470 -0.79770 D35 1.23885 0.00001 0.00000 0.00547 0.00549 1.24434 D36 1.16422 0.00000 0.00000 0.00983 0.00983 1.17405 D37 -2.93041 -0.00000 0.00000 0.00037 0.00036 -2.93006 D38 -0.88915 -0.00001 0.00000 0.00112 0.00114 -0.88801 D39 1.13934 0.00002 0.00000 0.02750 0.02751 1.16685 D40 -0.94783 0.00001 0.00000 0.02797 0.02794 -0.91989 D41 -3.04309 0.00002 0.00000 0.02523 0.02523 -3.01786 D42 -3.09534 0.00000 0.00000 0.02017 0.02020 -3.07514 D43 1.10067 -0.00001 0.00000 0.02064 0.02063 1.12130 D44 -0.99458 -0.00001 0.00000 0.01791 0.01791 -0.97667 D45 -0.98192 0.00001 0.00000 0.01981 0.01983 -0.96209 D46 -3.06910 -0.00000 0.00000 0.02028 0.02027 -3.04883 D47 1.11884 0.00000 0.00000 0.01755 0.01755 1.13639 D48 -3.10518 0.00000 0.00000 0.00569 0.00568 -3.09950 D49 0.04613 0.00000 0.00000 0.00998 0.00996 0.05609 D50 1.12401 0.00001 0.00000 0.00658 0.00658 1.13059 D51 -2.00788 0.00001 0.00000 0.01087 0.01087 -1.99701 D52 -0.99713 -0.00001 0.00000 0.00766 0.00767 -0.98945 D53 2.15418 -0.00001 0.00000 0.01195 0.01196 2.16614 D54 1.12735 -0.00000 0.00000 -0.00544 -0.00546 1.12189 D55 -0.98224 -0.00000 0.00000 -0.01031 -0.01033 -0.99257 D56 -3.06392 -0.00000 0.00000 -0.00662 -0.00663 -3.07055 D57 -1.09401 0.00000 0.00000 0.00342 0.00342 -1.09059 D58 3.07959 0.00000 0.00000 -0.00145 -0.00145 3.07813 D59 0.99791 0.00001 0.00000 0.00224 0.00224 1.00015 D60 -3.12281 0.00001 0.00000 -0.00856 -0.00855 -3.13135 D61 1.05079 0.00001 0.00000 -0.01343 -0.01342 1.03737 D62 -1.03089 0.00001 0.00000 -0.00974 -0.00972 -1.04062 D63 1.92244 -0.00000 0.00000 -0.03177 -0.03180 1.89064 D64 -1.26141 -0.00001 0.00000 -0.02672 -0.02675 -1.28815 D65 -2.15783 0.00000 0.00000 -0.03541 -0.03540 -2.19323 D66 0.94150 -0.00000 0.00000 -0.03035 -0.03034 0.91117 D67 -0.11360 0.00000 0.00000 -0.02213 -0.02212 -0.13571 D68 2.98574 0.00000 0.00000 -0.01708 -0.01706 2.96868 D69 0.00626 0.00000 0.00000 0.00002 0.00003 0.00629 D70 -3.13575 0.00000 0.00000 0.00473 0.00473 -3.13102 D71 3.13858 0.00001 0.00000 -0.00408 -0.00408 3.13450 D72 -0.00342 0.00000 0.00000 0.00062 0.00062 -0.00281 D73 3.13579 -0.00000 0.00000 -0.00251 -0.00250 3.13328 D74 0.00337 -0.00000 0.00000 -0.00293 -0.00293 0.00045 D75 0.00322 -0.00001 0.00000 0.00144 0.00144 0.00466 D76 -3.12920 -0.00001 0.00000 0.00102 0.00102 -3.12818 D77 -3.14039 -0.00000 0.00000 0.00285 0.00285 -3.13754 D78 0.00158 -0.00000 0.00000 0.00369 0.00369 0.00527 D79 0.00161 -0.00000 0.00000 -0.00173 -0.00173 -0.00012 D80 -3.13961 -0.00000 0.00000 -0.00089 -0.00088 -3.14049 D81 -0.00128 0.00000 0.00000 -0.00227 -0.00227 -0.00356 D82 -3.14028 0.00000 0.00000 0.00059 0.00060 -3.13968 D83 3.13105 0.00001 0.00000 -0.00186 -0.00186 3.12919 D84 -0.00795 0.00000 0.00000 0.00100 0.00101 -0.00693 D85 0.00044 0.00001 0.00000 0.00595 0.00596 0.00640 D86 -3.14087 -0.00001 0.00000 -0.02476 -0.02478 3.11754 D87 -3.14083 0.00001 0.00000 0.00989 0.00991 -3.13092 D88 0.00105 -0.00001 0.00000 -0.02082 -0.02084 -0.01979 D89 -3.08762 -0.00003 0.00000 -0.24999 -0.24999 2.94557 D90 0.05472 -0.00002 0.00000 -0.25356 -0.25356 -0.19884 D91 0.05363 -0.00002 0.00000 -0.25411 -0.25412 -0.20048 D92 -3.08721 -0.00002 0.00000 -0.25768 -0.25768 2.93829 D93 -3.14142 0.00000 0.00000 -0.00134 -0.00134 3.14043 D94 0.00059 -0.00000 0.00000 0.00083 0.00083 0.00142 D95 -0.00021 -0.00000 0.00000 -0.00218 -0.00218 -0.00239 D96 -3.14138 -0.00000 0.00000 -0.00002 -0.00001 -3.14139 D97 3.14128 -0.00000 0.00000 0.00327 0.00327 -3.13863 D98 -0.00073 -0.00000 0.00000 0.00108 0.00108 0.00035 D99 -0.00288 0.00000 0.00000 0.00045 0.00046 -0.00242 D100 3.13829 0.00000 0.00000 -0.00174 -0.00173 3.13656 D101 -3.13903 -0.00000 0.00000 -0.01501 -0.01500 3.12915 D102 0.00642 -0.00001 0.00000 -0.03416 -0.03417 -0.02775 D103 0.00183 -0.00000 0.00000 -0.01149 -0.01149 -0.00966 D104 -3.13591 -0.00001 0.00000 -0.03064 -0.03065 3.11662 D105 3.13959 0.00000 0.00000 0.01294 0.01294 -3.13066 D106 -0.00142 -0.00000 0.00000 0.00607 0.00608 0.00466 D107 -0.00128 0.00000 0.00000 0.00948 0.00948 0.00820 D108 3.14090 -0.00000 0.00000 0.00260 0.00262 -3.13967 D109 -0.00110 0.00000 0.00000 0.00579 0.00578 0.00468 D110 -3.14085 -0.00000 0.00000 -0.00182 -0.00183 3.14051 D111 3.13671 0.00001 0.00000 0.02458 0.02458 -3.12189 D112 -0.00304 0.00000 0.00000 0.01697 0.01696 0.01393 D113 0.00000 -0.00000 0.00000 -0.00180 -0.00180 -0.00179 D114 -3.14074 -0.00000 0.00000 -0.00503 -0.00503 3.13742 D115 3.14101 0.00000 0.00000 0.00512 0.00514 -3.13704 D116 0.00027 0.00000 0.00000 0.00189 0.00191 0.00218 D117 -0.00022 0.00000 0.00000 0.00214 0.00214 0.00192 D118 3.14120 0.00000 0.00000 -0.00074 -0.00073 3.14047 D119 3.13954 0.00000 0.00000 0.00974 0.00973 -3.13392 D120 -0.00223 0.00000 0.00000 0.00686 0.00686 0.00463 D121 0.00076 -0.00000 0.00000 -0.00411 -0.00411 -0.00335 D122 -3.14066 -0.00000 0.00000 -0.00123 -0.00123 3.14129 D123 3.14150 0.00000 0.00000 -0.00090 -0.00089 3.14061 D124 0.00008 0.00000 0.00000 0.00198 0.00199 0.00207 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 1.102447 0.001800 NO RMS Displacement 0.168681 0.001200 NO Predicted change in Energy=-1.615931D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.744100 -1.722790 2.532793 2 9 0 -3.600810 -1.187960 1.709966 3 9 0 -7.044293 -1.166460 -1.472675 4 8 0 -0.911706 0.347448 -1.279041 5 7 0 -2.161267 2.050977 0.786725 6 7 0 1.557179 -1.029143 0.193677 7 7 0 -1.924897 2.786228 -0.331936 8 7 0 -3.418513 3.837990 0.989069 9 7 0 8.732234 0.837982 -1.622415 10 6 0 -1.590117 -0.189305 -0.158716 11 6 0 -0.889531 -1.556543 0.195626 12 6 0 -1.451843 0.800819 1.030745 13 6 0 -3.074710 -0.450001 -0.495710 14 6 0 -0.792937 -2.487348 -1.025873 15 6 0 0.478589 -1.384224 0.818250 16 6 0 -4.001130 -0.931904 0.429689 17 6 0 -3.564212 -0.222114 -1.787296 18 6 0 2.660088 -0.970359 1.026291 19 6 0 -5.329265 -1.180730 0.137803 20 6 0 -4.891748 -0.453539 -2.133959 21 6 0 -3.041749 2.709978 1.569378 22 6 0 2.405018 -1.308301 2.331436 23 6 0 -5.753312 -0.930937 -1.160344 24 6 0 3.967235 -0.571608 0.468960 25 6 0 -2.706895 3.842790 -0.166966 26 6 0 5.059792 -0.271049 1.301051 27 6 0 4.139662 -0.489295 -0.924908 28 6 0 6.286708 0.088115 0.766164 29 6 0 5.361270 -0.129612 -1.471669 30 6 0 6.445009 0.159934 -0.628721 31 6 0 7.706022 0.530615 -1.183334 32 1 0 -1.526385 -2.027454 0.944154 33 1 0 -0.393209 1.024216 1.166178 34 1 0 -1.848777 0.382125 1.952021 35 1 0 -0.153923 -2.053535 -1.793783 36 1 0 -1.779961 -2.674240 -1.449307 37 1 0 -0.368854 -3.444382 -0.716371 38 1 0 -1.159169 1.286545 -1.349919 39 1 0 -2.875939 0.139596 -2.538674 40 1 0 -6.009989 -1.553932 0.891701 41 1 0 -5.255245 -0.274036 -3.138248 42 1 0 -3.381839 2.327489 2.518573 43 1 0 3.082988 -1.363360 3.167470 44 1 0 -2.761709 4.627204 -0.905798 45 1 0 4.955096 -0.302030 2.376740 46 1 0 3.302609 -0.717508 -1.569366 47 1 0 7.119945 0.318143 1.417679 48 1 0 5.481991 -0.073674 -2.546332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454361 0.000000 3 F 8.775668 4.689056 0.000000 4 O 4.643022 4.303826 6.319655 0.000000 5 N 5.072596 3.662700 6.269030 2.954793 0.000000 6 N 2.571713 5.378588 8.762472 3.187365 4.864739 7 N 5.971722 4.772025 6.567590 2.805568 1.359363 8 N 7.115666 5.080659 6.652141 4.859247 2.194317 9 N 9.361281 12.934959 15.904056 9.662510 11.222462 10 C 3.878707 2.920988 5.694678 1.415440 2.497785 11 C 2.856351 3.127317 6.388778 2.408384 3.870517 12 C 3.667004 3.005768 6.435278 2.415037 1.457985 13 C 5.037374 2.384612 4.150346 2.434772 2.955318 14 C 3.951093 4.130058 6.404985 2.848555 5.074862 15 C 1.767705 4.180332 7.866989 3.054543 4.332486 16 C 5.250311 1.365625 3.596505 3.755135 3.522804 17 C 6.283053 3.628366 3.619632 2.760166 3.709553 18 C 2.550825 6.301873 10.022889 4.450717 5.694851 19 C 6.550997 2.336515 2.352694 4.884424 4.571787 20 C 7.426464 4.120881 2.361991 4.148880 4.717894 21 C 5.908490 3.940334 6.348324 4.269908 1.349843 22 C 1.723657 6.039096 10.187290 5.174718 5.875529 23 C 7.515494 3.596944 1.348946 5.008942 5.058228 24 C 3.996651 7.693848 11.197212 5.263481 6.673639 25 C 7.083343 5.443382 6.753554 4.083728 2.101864 26 C 4.716984 8.718599 12.450068 6.534386 7.602633 27 C 5.000705 8.206437 11.217819 5.132433 7.006024 28 C 6.092688 10.014097 13.575786 7.487809 8.673034 29 C 6.316026 9.568792 12.448818 6.294039 8.151311 30 C 6.785292 10.402152 13.580606 7.387783 8.924546 31 C 8.207057 11.796997 14.850440 8.620205 10.176248 32 H 2.787777 2.365260 6.085202 3.310678 4.130551 33 H 3.272178 3.934226 7.483283 2.589585 2.079483 34 H 3.389835 2.365032 6.412491 3.364382 2.059279 35 H 4.431151 4.990643 6.954655 2.569809 5.247425 36 H 4.809706 3.937706 5.476052 3.148564 5.241461 37 H 3.841824 4.628617 7.093830 3.871597 5.972521 38 H 5.268205 4.631165 6.377067 0.973738 2.480686 39 H 6.503303 4.509855 4.496366 2.342668 3.901591 40 H 6.952655 2.570532 2.609636 5.858315 5.274376 41 H 8.381631 5.203613 2.602162 4.765420 5.512150 42 H 5.781725 3.613886 6.446030 4.944086 2.136716 43 H 2.449980 6.843116 11.141434 6.217387 6.695360 44 H 8.027268 6.431364 7.226923 4.677407 3.140400 45 H 4.446954 8.627456 12.631334 6.943049 7.662076 46 H 4.938043 7.657189 10.357089 4.356475 6.562744 47 H 6.786773 10.829976 14.532166 8.472342 9.462648 48 H 7.138957 10.092323 12.619616 6.531671 8.604812 6 7 8 9 10 6 N 0.000000 7 N 5.192127 0.000000 8 N 7.005651 2.254361 0.000000 9 N 7.633200 10.910336 12.785168 0.000000 10 C 3.276429 2.999313 4.569414 10.476099 0.000000 11 C 2.502908 4.495549 6.010514 10.080545 1.576616 12 C 3.619899 2.454084 3.618553 10.524071 1.553797 13 C 4.718586 3.438323 4.550784 11.930309 1.544520 14 C 3.022699 5.438151 7.138875 10.106560 2.582336 15 C 1.295967 4.948974 6.518289 8.889189 2.581054 16 C 5.564168 4.326121 4.837793 13.018532 2.590494 17 C 5.550153 3.722305 4.920760 12.343159 2.559375 18 C 1.383152 6.081021 7.750548 6.867073 4.480908 19 C 6.888339 5.248536 5.437203 14.314304 3.879700 20 C 6.880253 4.748219 5.508261 13.694619 3.856445 21 C 6.084712 2.206392 1.323299 12.341741 3.674150 22 C 2.316630 6.527395 7.886683 7.763577 4.838814 23 C 7.435475 5.400031 5.728344 14.600466 4.345741 24 C 2.468499 6.828889 8.617676 5.391290 5.605738 25 C 6.484453 1.324786 1.357512 11.916411 4.183904 26 C 3.750904 7.797402 9.426727 4.823218 6.808737 27 C 2.865638 6.918060 8.917102 4.831138 5.788559 28 C 4.893306 8.712984 10.406851 3.499744 7.935789 29 C 4.248957 7.930281 9.943927 3.510321 7.074546 30 C 5.097168 8.777291 10.650559 2.584293 8.056434 31 C 6.491322 9.928105 11.807342 1.157747 9.380103 32 H 3.326892 4.995873 6.163245 10.956152 2.144570 33 H 2.994338 2.774005 4.135354 9.543827 2.158835 34 H 4.084605 3.316921 3.915909 11.177754 2.201965 35 H 2.815537 5.356926 7.287790 9.346337 2.865563 36 H 4.067216 5.575504 7.144205 11.084760 2.806523 37 H 3.220430 6.433472 8.077245 10.098977 3.521079 38 H 3.888914 1.967657 4.133444 9.905317 1.944946 39 H 5.337062 3.574750 5.139793 11.665203 2.725016 40 H 7.617393 6.084591 5.983147 15.145136 4.743506 41 H 7.621091 5.322764 6.108771 14.113252 4.724188 42 H 6.408278 3.233964 2.149963 12.888645 4.088080 43 H 3.359053 7.385380 8.606334 7.726764 5.854898 44 H 7.201105 2.102086 2.155173 12.123632 5.012935 45 H 4.103693 8.013026 9.443661 5.617796 7.020047 46 H 2.500392 6.413597 8.513027 5.648290 5.119346 47 H 5.853010 9.537388 11.118998 3.480212 8.866099 48 H 4.881057 8.242850 10.345005 3.499831 7.465172 11 12 13 14 15 11 C 0.000000 12 C 2.563352 0.000000 13 C 2.545071 2.555056 0.000000 14 C 1.538762 3.933940 3.104568 0.000000 15 C 1.512980 2.923378 3.901947 2.496888 0.000000 16 C 3.182296 3.140456 1.395295 3.851048 4.519232 17 C 3.587004 3.667404 1.399907 3.659373 4.948092 18 C 3.692345 4.477173 5.956103 4.293718 2.230135 19 C 4.455986 4.445029 2.453227 4.862063 5.851118 20 C 4.760391 4.839599 2.446528 4.707917 6.198567 21 C 4.972165 2.542206 3.775068 6.229340 5.451556 22 C 3.934128 4.584274 6.225500 4.784203 2.450842 23 C 5.087868 5.128595 2.801419 5.200559 6.554150 24 C 4.963163 5.618324 7.108752 5.344513 3.599027 25 C 5.708509 3.501893 4.321043 6.668703 6.199970 26 C 6.186187 6.604799 8.332496 6.676900 4.739164 27 C 5.261882 6.062500 7.227234 5.322870 4.152463 28 C 7.384363 7.775804 9.461397 7.743757 5.992056 29 C 6.624842 7.317534 8.498288 6.605446 5.536999 30 C 7.577686 8.094742 9.540166 7.717104 6.330586 31 C 8.952167 9.425585 10.847055 9.020266 7.740073 32 H 1.089786 2.830580 2.637968 2.151850 2.109388 33 H 2.801539 1.090392 3.482188 4.158840 2.584892 34 H 2.786307 1.087019 2.861247 4.268083 3.134017 35 H 2.178502 4.220178 3.575935 1.089136 2.769615 36 H 2.178972 4.281865 2.744624 1.090157 3.450653 37 H 2.160274 4.716675 4.041865 1.091583 2.705083 38 H 3.247240 2.447274 2.722969 3.805444 3.810015 39 H 3.781416 3.899490 2.135611 3.678083 4.984358 40 H 5.167554 5.132336 3.429204 5.636132 6.491212 41 H 5.640833 5.744709 3.430555 5.410459 7.054307 42 H 5.166564 2.875628 4.110314 6.515226 5.618792 43 H 4.964885 5.460216 7.222905 5.819817 3.507444 44 H 6.554152 4.484102 5.103347 7.382908 7.043375 45 H 6.363233 6.639040 8.529399 7.028035 4.862011 46 H 4.625280 5.627674 6.472595 4.494576 3.757700 47 H 8.316223 8.594083 10.401062 8.743880 6.882222 48 H 7.093203 7.851005 8.807031 6.892919 6.170250 16 17 18 19 20 16 C 0.000000 17 C 2.368485 0.000000 18 C 6.687993 6.871540 0.000000 19 C 1.382408 2.782151 8.041357 0.000000 20 C 2.755780 1.391432 8.202714 2.425104 0.000000 21 C 3.934794 4.487471 6.808140 4.734949 5.210090 22 C 6.693060 7.333176 1.372104 8.040363 8.597277 23 C 2.366082 2.384881 8.692999 1.388308 1.384965 24 C 7.976603 7.869913 1.475891 9.322317 9.234214 25 C 4.982845 4.459138 7.307173 5.674986 5.205871 26 C 9.126682 9.160444 2.514579 10.493482 10.529281 27 C 8.264583 7.756596 2.495544 9.553429 9.112050 28 C 10.343755 10.181210 3.786873 11.701950 11.561228 29 C 9.587147 8.931541 3.773996 10.861988 10.279492 30 C 10.556239 10.083292 4.282786 11.875120 11.452692 31 C 11.907906 11.311479 5.709362 13.213357 12.671861 32 H 2.754862 3.856529 4.318652 3.978572 4.824692 33 H 4.169642 4.509059 3.649729 5.503089 5.771613 34 H 2.945640 4.158163 4.797506 4.224653 5.162678 35 H 4.582891 3.870946 4.128529 5.592582 5.012255 36 H 3.391158 3.051346 5.361514 4.164979 3.883746 37 H 4.562832 4.662640 4.281606 5.519005 5.604576 38 H 4.020605 2.872557 5.032566 5.068576 4.192226 39 H 3.350425 1.081260 6.677468 3.863366 2.139880 40 H 2.153111 3.864271 8.690737 1.082140 3.408218 41 H 3.838719 2.165030 8.971106 3.400013 1.083027 42 H 3.920536 5.007419 7.043266 4.665633 5.626721 43 H 7.606992 8.368836 2.217643 8.943055 9.619217 44 H 5.850074 4.993690 8.028796 6.435336 5.644413 45 H 9.187042 9.482837 2.745439 10.561867 10.831884 46 H 7.575407 6.888116 2.685927 8.811257 8.218025 47 H 11.234637 11.167586 4.658728 12.604266 12.549518 48 H 9.976114 9.079205 4.640131 11.194347 10.388879 21 22 23 24 25 21 C 0.000000 22 C 6.811356 0.000000 23 C 5.297189 8.882189 0.000000 24 C 7.817006 2.540090 9.862696 0.000000 25 C 2.100067 7.675116 5.749429 8.027161 0.000000 26 C 8.636752 3.030744 11.109326 1.405843 8.910677 27 C 8.247998 3.779357 9.905625 1.406903 8.137369 28 C 9.723139 4.412207 12.235684 2.429716 9.790465 29 C 9.376671 4.959067 11.147779 2.429966 9.087217 30 C 10.066427 5.219174 12.258534 2.807031 9.875930 31 C 11.306707 6.620866 13.538476 4.233615 10.974167 32 H 5.013032 4.230563 4.847491 5.703083 6.089988 33 H 3.165300 3.824727 6.161658 4.695342 3.882625 34 H 2.643576 4.593068 5.162978 6.077424 4.147611 35 H 6.507031 4.911312 5.745836 4.929509 6.628036 36 H 6.300347 5.802919 4.348577 6.413351 6.706362 37 H 7.088382 4.641803 5.958767 5.334745 7.672755 38 H 3.754006 5.743608 5.104832 5.748137 3.213910 39 H 4.848757 7.328226 3.365280 7.508709 4.400821 40 H 5.239334 8.540814 2.159837 10.034374 6.415280 41 H 5.997136 9.469254 2.142824 9.907302 5.680745 42 H 1.078393 6.836791 5.456707 8.161775 3.156549 43 H 7.527176 1.077788 9.848713 2.948003 8.470254 44 H 3.143354 8.509112 6.317231 8.613727 1.078973 45 H 8.583330 2.741812 11.294976 2.165218 9.075025 46 H 7.864493 4.046105 9.067665 2.148903 7.673147 47 H 10.440494 5.070583 13.188144 3.410470 10.559404 48 H 9.866201 5.897855 11.352880 3.410925 9.383918 26 27 28 29 30 26 C 0.000000 27 C 2.418505 0.000000 28 C 1.385794 2.793373 0.000000 29 C 2.792646 1.385874 2.431406 0.000000 30 C 2.414248 2.413266 1.405675 1.403171 0.000000 31 C 3.717172 3.718323 2.451694 2.452936 1.426588 32 H 6.825692 6.161446 8.096403 7.541738 8.414377 33 H 5.606347 5.216347 6.757040 6.434562 7.122491 34 H 6.969844 6.700560 8.226714 7.998020 8.688872 35 H 6.319658 4.651522 7.254083 5.850008 7.057104 36 H 7.753839 6.331739 8.809658 7.581083 8.738195 37 H 6.603804 5.394696 7.679385 6.662769 7.708924 38 H 6.937523 5.604628 7.832952 6.673564 7.720940 39 H 8.825415 7.226231 9.740571 8.310391 9.514643 40 H 11.151386 10.365758 12.406483 11.701271 12.663964 41 H 11.229754 9.654506 12.189842 10.747499 11.974222 42 H 8.916047 8.738697 10.078023 9.919745 10.543752 43 H 2.929917 4.316029 4.258740 5.313597 5.294778 44 H 9.488886 8.591150 10.260246 9.430287 10.237038 45 H 1.081216 3.406007 2.125878 3.873623 3.386155 46 H 3.395042 1.080770 3.874090 2.143187 3.395497 47 H 2.145922 3.875791 1.082436 3.412001 2.160629 48 H 3.875509 2.145601 3.412679 1.082868 2.158520 31 32 33 34 35 31 C 0.000000 32 H 9.813627 0.000000 33 H 8.447567 3.262832 0.000000 34 H 10.057171 2.631692 1.774404 0.000000 35 H 8.296337 3.062783 4.276819 4.778706 0.000000 36 H 10.016272 2.492247 4.737344 4.573308 1.774243 37 H 9.012340 2.470812 4.849016 4.894145 1.772418 38 H 8.898921 4.047247 2.643153 3.492327 3.516202 39 H 10.675568 4.318275 4.546695 4.613050 3.574082 40 H 14.027831 4.508844 6.186307 4.710443 6.461806 41 H 13.132539 5.800420 6.622155 6.159985 5.567557 42 H 11.826814 4.988690 3.529788 2.540807 6.943287 43 H 6.624883 5.160473 4.667936 5.370879 5.963889 44 H 11.244219 7.016610 4.783765 5.198199 7.226434 45 H 4.575480 6.858498 5.641698 6.851361 6.823717 46 H 4.593133 5.599369 4.916897 6.336099 3.712539 47 H 2.674677 8.971348 7.550449 8.984854 8.297439 48 H 2.677544 8.069578 7.036055 8.612961 6.020773 36 37 38 39 40 36 H 0.000000 37 H 1.766788 0.000000 38 H 4.010372 4.838146 0.000000 39 H 3.210228 4.738266 2.382422 0.000000 40 H 4.962716 6.162962 6.051745 4.945481 0.000000 41 H 4.548747 6.308201 4.734065 2.488307 4.295144 42 H 6.582354 7.270313 4.581381 5.533404 4.961785 43 H 6.832373 5.597329 6.739785 8.386166 9.375375 44 H 7.387173 8.420935 3.731672 4.776815 7.210324 45 H 8.101050 6.912753 7.334562 9.256428 11.135784 46 H 5.447544 4.652213 4.896106 6.312579 9.668554 47 H 9.817449 8.648287 8.783003 10.751852 13.273149 48 H 7.791172 6.995914 6.883793 8.360654 12.086225 41 42 43 44 45 41 H 0.000000 42 H 6.502092 0.000000 43 H 10.510701 7.472444 0.000000 44 H 5.934956 4.171279 9.307999 0.000000 45 H 11.604609 8.742939 2.292698 9.727358 0.000000 46 H 8.711769 8.406254 4.785705 8.110625 4.298265 47 H 13.200472 10.748810 4.710228 11.027858 2.447649 48 H 10.755405 10.487437 6.329774 9.630587 4.956451 46 47 48 46 H 0.000000 47 H 4.956517 0.000000 48 H 2.473599 4.306947 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2686187 0.0612806 0.0589586 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 3072.1650900505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.06D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 7.11D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-24775.chk" B after Tr= -0.003318 -0.005458 0.003096 Rot= 0.999984 -0.005504 -0.000091 0.001017 Ang= -0.64 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= 41828268. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2099. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2303 1771. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2362 2254. Error on total polarization charges = 0.02258 SCF Done: E(RB3LYP) = -1795.82533080 A.U. after 17 cycles NFock= 17 Conv=0.21D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000041978 0.001309938 -0.002036057 2 9 0.000059969 0.000382320 -0.000433245 3 9 -0.004670680 -0.000752721 -0.001107959 4 8 -0.000504776 0.000128370 -0.001685988 5 7 -0.000801283 0.004660139 0.004676829 6 7 0.001327286 0.000527764 -0.000133724 7 7 -0.001140538 0.000577761 -0.000644319 8 7 0.000736246 0.002856286 0.000271820 9 7 -0.001336733 -0.000650244 0.000168523 10 6 0.000258320 -0.003367470 0.002195968 11 6 0.000172338 0.002251378 -0.000217122 12 6 0.000081241 -0.001054370 -0.001684911 13 6 0.000610452 0.000258116 -0.001228082 14 6 -0.000332539 0.000132411 0.001145027 15 6 -0.001177663 -0.001120411 0.001540485 16 6 0.001883794 -0.000010541 0.000955438 17 6 0.001257178 0.000208957 0.000932244 18 6 0.001173707 0.001341695 -0.000102934 19 6 -0.003982393 -0.000114111 -0.002424321 20 6 -0.002586511 -0.000658511 -0.000678117 21 6 0.000240372 -0.005318654 -0.002548460 22 6 -0.000853507 -0.001197769 0.000160192 23 6 0.007333982 0.000831558 0.003264418 24 6 -0.000612173 -0.000459939 -0.000698085 25 6 0.000627350 -0.001243611 -0.001622712 26 6 -0.000072631 0.000268499 -0.000980420 27 6 -0.000683724 -0.000437463 0.002753703 28 6 -0.000739637 -0.000237023 -0.001724419 29 6 0.000472158 0.000062503 0.000083700 30 6 -0.000030915 -0.000194354 0.000697738 31 6 0.002314039 0.001160964 -0.000375823 32 1 0.000285443 -0.001321510 0.000602119 33 1 -0.000160188 0.000438790 0.000464478 34 1 -0.000101898 -0.000355924 0.000240798 35 1 -0.000082593 -0.000167047 0.000066018 36 1 -0.000712274 0.000045720 -0.000456626 37 1 0.000170903 -0.000378710 -0.000480491 38 1 0.000867612 0.001322333 -0.000258186 39 1 -0.000265491 -0.000071912 -0.000212702 40 1 0.000532502 0.000006797 0.000235847 41 1 0.000595405 0.000126386 0.000236127 42 1 -0.000028979 -0.000054038 0.000404247 43 1 0.000526069 0.000030424 0.000028483 44 1 -0.000190580 0.000437878 0.000163911 45 1 -0.000419206 -0.000408963 0.000950132 46 1 -0.000189499 0.000122442 -0.000648867 47 1 0.000047630 0.000071092 0.000114079 48 1 0.000060437 0.000014771 0.000031249 ------------------------------------------------------------------- Cartesian Forces: Max 0.007333982 RMS 0.001452095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004857946 RMS 0.000688994 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 16 ITU= 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00024 0.00256 0.00321 0.00396 0.00653 Eigenvalues --- 0.00894 0.00931 0.01221 0.01469 0.01509 Eigenvalues --- 0.01640 0.01757 0.01775 0.02032 0.02041 Eigenvalues --- 0.02050 0.02110 0.02121 0.02142 0.02153 Eigenvalues --- 0.02155 0.02162 0.02172 0.02186 0.02196 Eigenvalues --- 0.02227 0.02238 0.02280 0.02284 0.02296 Eigenvalues --- 0.02372 0.02469 0.02523 0.02932 0.03534 Eigenvalues --- 0.03857 0.04671 0.04811 0.05054 0.05371 Eigenvalues --- 0.05455 0.05538 0.05680 0.05963 0.06357 Eigenvalues --- 0.07305 0.07777 0.09079 0.09426 0.13111 Eigenvalues --- 0.15250 0.15552 0.15958 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.16008 0.16022 Eigenvalues --- 0.16023 0.16101 0.16299 0.16868 0.17128 Eigenvalues --- 0.17599 0.18634 0.19286 0.21437 0.22109 Eigenvalues --- 0.22451 0.22765 0.23432 0.23804 0.23996 Eigenvalues --- 0.24103 0.24492 0.24797 0.24930 0.24999 Eigenvalues --- 0.25009 0.25362 0.25776 0.25820 0.25888 Eigenvalues --- 0.26998 0.27290 0.28587 0.29544 0.30148 Eigenvalues --- 0.31102 0.31744 0.33375 0.34468 0.34624 Eigenvalues --- 0.34710 0.34887 0.34922 0.35055 0.35328 Eigenvalues --- 0.35521 0.35620 0.35632 0.35705 0.35763 Eigenvalues --- 0.35792 0.35846 0.36094 0.36203 0.36346 Eigenvalues --- 0.37189 0.39113 0.40988 0.41484 0.41851 Eigenvalues --- 0.42595 0.42997 0.44027 0.45270 0.45533 Eigenvalues --- 0.45758 0.46558 0.47068 0.47406 0.47631 Eigenvalues --- 0.47866 0.48124 0.48749 0.50173 0.50894 Eigenvalues --- 0.51947 0.53178 0.54175 0.58202 0.61763 Eigenvalues --- 0.65239 1.25249 10.64228 RFO step: Lambda=-1.08036880D-05 EMin= 2.36876798D-04 Quartic linear search produced a step of -0.96870. Iteration 1 RMS(Cart)= 0.11049107 RMS(Int)= 0.00506193 Iteration 2 RMS(Cart)= 0.00963566 RMS(Int)= 0.00002917 Iteration 3 RMS(Cart)= 0.00007026 RMS(Int)= 0.00000933 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34048 -0.00179 -0.00935 -0.00063 -0.00997 3.33051 R2 3.25724 -0.00061 -0.00472 -0.00056 -0.00528 3.25196 R3 2.58066 -0.00046 -0.00150 0.00003 -0.00147 2.57919 R4 2.54914 0.00486 0.01486 0.00112 0.01598 2.56512 R5 2.67479 0.00226 0.00659 0.00042 0.00701 2.68180 R6 1.84010 0.00107 0.00159 0.00035 0.00194 1.84204 R7 2.56882 0.00108 0.00321 0.00012 0.00333 2.57215 R8 2.75519 0.00179 0.00392 0.00067 0.00459 2.75978 R9 2.55083 -0.00322 -0.00875 -0.00087 -0.00962 2.54122 R10 2.44902 0.00138 0.00291 -0.00029 0.00263 2.45165 R11 2.61378 0.00012 0.00058 0.00036 0.00093 2.61471 R12 2.50348 -0.00102 -0.00198 -0.00025 -0.00223 2.50126 R13 2.50067 0.00232 0.00597 0.00039 0.00635 2.50703 R14 2.56533 0.00042 0.00150 0.00011 0.00162 2.56694 R15 2.18782 -0.00142 -0.00109 -0.00022 -0.00131 2.18651 R16 2.97937 -0.00084 -0.00791 -0.00057 -0.00847 2.97090 R17 2.93625 0.00033 0.00007 0.00003 0.00010 2.93635 R18 2.91872 -0.00067 -0.00154 0.00033 -0.00121 2.91751 R19 2.90784 -0.00005 0.00054 0.00020 0.00074 2.90858 R20 2.85912 -0.00019 -0.00117 -0.00017 -0.00134 2.85778 R21 2.05940 0.00082 0.00246 0.00037 0.00282 2.06222 R22 2.06054 -0.00001 -0.00032 0.00004 -0.00027 2.06027 R23 2.05417 0.00038 0.00103 0.00007 0.00110 2.05527 R24 2.63673 -0.00006 0.00038 0.00008 0.00046 2.63719 R25 2.64544 -0.00051 -0.00112 -0.00009 -0.00121 2.64423 R26 2.05817 -0.00016 0.00021 -0.00008 0.00012 2.05829 R27 2.06010 0.00081 0.00227 0.00029 0.00257 2.06266 R28 2.06279 0.00026 0.00068 0.00009 0.00077 2.06356 R29 2.61237 0.00176 0.00511 0.00060 0.00571 2.61808 R30 2.62943 0.00111 0.00281 0.00027 0.00308 2.63251 R31 2.04328 -0.00004 -0.00009 0.00000 -0.00008 2.04320 R32 2.59290 -0.00007 0.00128 0.00022 0.00150 2.59440 R33 2.78903 -0.00138 -0.00369 -0.00026 -0.00395 2.78508 R34 2.62352 -0.00231 -0.00698 -0.00079 -0.00777 2.61575 R35 2.04495 -0.00017 -0.00073 -0.00007 -0.00080 2.04415 R36 2.61720 -0.00046 -0.00197 -0.00015 -0.00213 2.61508 R37 2.04662 -0.00040 -0.00143 -0.00015 -0.00158 2.04504 R38 2.03787 0.00039 0.00093 0.00019 0.00112 2.03899 R39 2.03672 0.00035 0.00058 -0.00010 0.00048 2.03720 R40 2.65666 -0.00073 -0.00003 0.00005 0.00002 2.65668 R41 2.65866 -0.00164 -0.00401 -0.00021 -0.00421 2.65445 R42 2.03896 0.00021 0.00060 0.00007 0.00067 2.03963 R43 2.61877 0.00023 -0.00031 -0.00020 -0.00051 2.61826 R44 2.04320 0.00100 0.00239 0.00041 0.00280 2.04600 R45 2.61892 0.00092 0.00245 0.00022 0.00268 2.62160 R46 2.04236 0.00051 0.00122 -0.00001 0.00122 2.04358 R47 2.65634 -0.00098 -0.00216 -0.00021 -0.00238 2.65397 R48 2.04551 0.00012 0.00041 0.00006 0.00047 2.04598 R49 2.65161 -0.00014 -0.00056 -0.00025 -0.00081 2.65080 R50 2.04632 -0.00002 -0.00012 0.00001 -0.00011 2.04622 R51 2.69586 0.00108 0.00228 0.00031 0.00260 2.69846 A1 1.55617 0.00072 0.00285 0.00025 0.00307 1.55924 A2 1.87709 0.00154 0.01106 0.00079 0.01185 1.88894 A3 2.11403 -0.00051 -0.00768 0.00000 -0.00766 2.10636 A4 1.90340 0.00048 0.00237 0.00044 0.00280 1.90620 A5 2.26394 0.00006 0.00706 -0.00041 0.00666 2.27060 A6 1.96619 -0.00019 -0.00082 0.00061 -0.00021 1.96598 A7 1.79903 0.00041 -0.00064 -0.00003 -0.00068 1.79834 A8 1.80001 -0.00012 -0.00130 0.00021 -0.00111 1.79890 A9 1.86896 0.00000 0.00239 0.00023 0.00263 1.87158 A10 1.89823 0.00021 0.00433 -0.00004 0.00428 1.90251 A11 1.93051 0.00013 -0.00528 -0.00002 -0.00530 1.92521 A12 1.91879 0.00060 0.00290 0.00038 0.00329 1.92207 A13 1.90687 -0.00026 0.00178 0.00014 0.00192 1.90879 A14 1.93919 -0.00065 -0.00582 -0.00065 -0.00647 1.93272 A15 1.95418 -0.00123 -0.00414 -0.00024 -0.00439 1.94979 A16 1.97745 0.00047 0.00526 0.00033 0.00558 1.98303 A17 1.84359 0.00081 0.00935 0.00119 0.01053 1.85412 A18 1.91644 0.00097 0.00620 0.00094 0.00713 1.92358 A19 1.89709 -0.00037 -0.00985 -0.00107 -0.01091 1.88618 A20 1.87024 -0.00069 -0.00782 -0.00128 -0.00910 1.86114 A21 1.95516 0.00124 0.00562 0.00068 0.00630 1.96146 A22 1.89391 -0.00076 -0.00760 -0.00033 -0.00794 1.88597 A23 1.86967 -0.00020 0.00192 -0.00052 0.00140 1.87107 A24 1.88813 0.00052 0.00973 0.00136 0.01109 1.89922 A25 1.95073 -0.00088 -0.00592 -0.00108 -0.00700 1.94373 A26 1.90516 0.00004 -0.00429 -0.00014 -0.00443 1.90073 A27 2.15530 -0.00139 -0.00360 -0.00031 -0.00391 2.15139 A28 2.10590 0.00145 0.00322 0.00048 0.00370 2.10959 A29 2.02191 -0.00006 0.00041 -0.00015 0.00026 2.02217 A30 1.93434 -0.00003 0.00067 -0.00013 0.00054 1.93488 A31 1.93392 -0.00015 -0.00136 -0.00020 -0.00156 1.93236 A32 1.90674 0.00086 0.00679 0.00103 0.00781 1.91455 A33 1.90248 -0.00010 -0.00337 -0.00042 -0.00378 1.89870 A34 1.89777 -0.00040 -0.00293 -0.00031 -0.00324 1.89453 A35 1.88764 -0.00020 0.00011 0.00002 0.00013 1.88777 A36 1.97677 -0.00028 0.00015 -0.00031 -0.00014 1.97662 A37 2.10965 -0.00117 -0.00922 -0.00107 -0.01029 2.09936 A38 2.19624 0.00145 0.00892 0.00141 0.01032 2.20656 A39 2.08507 -0.00040 -0.00001 0.00013 0.00012 2.08519 A40 2.03290 0.00029 -0.00048 -0.00032 -0.00080 2.03210 A41 2.16521 0.00011 0.00049 0.00020 0.00069 2.16590 A42 2.13696 -0.00030 -0.00077 -0.00005 -0.00082 2.13614 A43 2.06351 0.00049 0.00191 0.00012 0.00203 2.06554 A44 2.08268 -0.00020 -0.00114 -0.00007 -0.00121 2.08148 A45 1.99752 -0.00007 -0.00151 -0.00087 -0.00240 1.99513 A46 2.08333 0.00019 -0.00036 -0.00029 -0.00064 2.08269 A47 2.20233 -0.00012 0.00188 0.00113 0.00302 2.20535 A48 2.04710 -0.00057 -0.00411 -0.00038 -0.00449 2.04261 A49 2.11687 -0.00028 -0.00421 -0.00050 -0.00471 2.11216 A50 2.11922 0.00085 0.00832 0.00088 0.00920 2.12842 A51 2.06656 -0.00017 -0.00258 -0.00009 -0.00267 2.06389 A52 2.12196 -0.00044 -0.00355 -0.00034 -0.00389 2.11807 A53 2.09465 0.00062 0.00614 0.00043 0.00657 2.10123 A54 1.92582 -0.00015 -0.00002 -0.00030 -0.00035 1.92547 A55 2.14468 0.00011 0.00200 0.00032 0.00232 2.14700 A56 2.21248 0.00006 -0.00178 0.00001 -0.00177 2.21071 A57 1.92781 -0.00016 -0.00041 0.00031 -0.00008 1.92773 A58 2.09814 0.00048 0.00273 -0.00089 0.00192 2.10006 A59 2.25685 -0.00031 -0.00194 0.00038 -0.00148 2.25536 A60 2.06849 -0.00048 -0.00263 -0.00016 -0.00278 2.06571 A61 2.08606 -0.00051 -0.00393 -0.00032 -0.00425 2.08182 A62 2.12863 0.00099 0.00656 0.00047 0.00704 2.13566 A63 2.12064 -0.00023 0.00112 0.00074 0.00186 2.12250 A64 2.09264 0.00038 0.00160 0.00011 0.00171 2.09435 A65 2.06990 -0.00014 -0.00272 -0.00085 -0.00357 2.06634 A66 1.99616 -0.00059 -0.00007 -0.00024 -0.00032 1.99584 A67 2.12295 0.00074 0.00419 0.00061 0.00481 2.12776 A68 2.16405 -0.00015 -0.00411 -0.00037 -0.00448 2.15958 A69 2.11182 0.00006 0.00077 0.00018 0.00097 2.11279 A70 2.10305 -0.00046 -0.00087 0.00116 0.00031 2.10336 A71 2.06822 0.00039 0.00019 -0.00141 -0.00119 2.06703 A72 2.11074 0.00012 0.00179 0.00046 0.00226 2.11300 A73 2.07544 0.00039 0.00361 0.00002 0.00363 2.07907 A74 2.09699 -0.00050 -0.00539 -0.00049 -0.00588 2.09112 A75 2.08974 0.00059 0.00293 0.00078 0.00371 2.09345 A76 2.09935 -0.00035 -0.00284 -0.00073 -0.00356 2.09579 A77 2.09408 -0.00024 -0.00007 -0.00007 -0.00013 2.09395 A78 2.09134 0.00026 0.00125 0.00039 0.00164 2.09298 A79 2.09811 -0.00006 -0.00081 -0.00037 -0.00118 2.09692 A80 2.09374 -0.00020 -0.00044 -0.00002 -0.00046 2.09328 A81 2.09279 -0.00088 -0.00398 -0.00100 -0.00498 2.08781 A82 2.09279 0.00057 0.00389 0.00072 0.00461 2.09740 A83 2.09760 0.00032 0.00009 0.00028 0.00037 2.09797 A84 3.13137 0.00087 0.00965 0.00081 0.01046 3.14183 A85 3.13554 0.00044 0.00590 0.00041 0.00631 3.14185 D1 0.02282 -0.00051 -0.01327 -0.00016 -0.01343 0.00940 D2 3.13159 -0.00047 -0.01735 0.00078 -0.01657 3.11502 D3 -0.01558 0.00051 0.01019 0.00195 0.01214 -0.00343 D4 -3.12990 0.00021 -0.01647 0.00888 -0.00756 -3.13746 D5 -2.86624 0.00014 0.08645 0.00205 0.08850 -2.77774 D6 -0.79348 0.00096 0.09360 0.00261 0.09620 -0.69728 D7 1.34073 0.00038 0.08584 0.00175 0.08759 1.42831 D8 -3.10463 0.00013 -0.03390 0.00149 -0.03242 -3.13705 D9 -0.02180 0.00063 0.01754 0.00190 0.01945 -0.00235 D10 -0.94683 -0.00035 -0.05508 -0.00033 -0.05540 -1.00224 D11 1.13652 0.00056 -0.04455 0.00156 -0.04299 1.09352 D12 -3.09190 0.00011 -0.05253 0.00095 -0.05158 3.13971 D13 2.26698 -0.00097 -0.11826 -0.00087 -0.11912 2.14786 D14 -1.93286 -0.00006 -0.10773 0.00102 -0.10671 -2.03956 D15 0.12191 -0.00052 -0.11571 0.00041 -0.11529 0.00662 D16 0.02708 -0.00117 -0.02618 -0.00290 -0.02908 -0.00200 D17 -3.13526 -0.00014 -0.00181 -0.00121 -0.00302 -3.13828 D18 3.10327 -0.00063 0.03100 -0.00242 0.02857 3.13184 D19 -0.05907 0.00040 0.05536 -0.00073 0.05463 -0.00444 D20 -0.02337 0.00035 0.01245 -0.00170 0.01074 -0.01262 D21 -3.13021 0.00037 0.01724 -0.00264 0.01460 -3.11561 D22 0.01120 0.00006 -0.00443 0.00332 -0.00111 0.01008 D23 -3.13435 -0.00020 -0.00089 -0.00288 -0.00375 -3.13810 D24 0.01013 0.00004 -0.00375 -0.00036 -0.00411 0.00602 D25 -3.12599 -0.00047 -0.01211 -0.00096 -0.01306 -3.13905 D26 -0.01947 0.00111 0.02228 0.00250 0.02478 0.00530 D27 -3.13932 0.00003 -0.00325 0.00073 -0.00252 3.14134 D28 0.00553 -0.00074 -0.01143 -0.00132 -0.01275 -0.00722 D29 3.14150 -0.00021 -0.00286 -0.00071 -0.00357 3.13793 D30 -0.91739 -0.00033 -0.00558 -0.00028 -0.00586 -0.92325 D31 1.26170 0.00035 0.00360 0.00105 0.00464 1.26633 D32 -2.97944 0.00028 0.00283 0.00041 0.00324 -2.97620 D33 -2.97679 -0.00090 -0.01373 -0.00057 -0.01431 -2.99109 D34 -0.79770 -0.00022 -0.00456 0.00075 -0.00380 -0.80151 D35 1.24434 -0.00030 -0.00532 0.00012 -0.00520 1.23914 D36 1.17405 -0.00031 -0.00952 -0.00010 -0.00962 1.16443 D37 -2.93006 0.00037 -0.00035 0.00123 0.00088 -2.92917 D38 -0.88801 0.00029 -0.00111 0.00059 -0.00051 -0.88852 D39 1.16685 -0.00013 -0.02665 -0.00326 -0.02990 1.13695 D40 -0.91989 -0.00028 -0.02707 -0.00415 -0.03122 -0.95111 D41 -3.01786 -0.00014 -0.02444 -0.00421 -0.02864 -3.04650 D42 -3.07514 0.00033 -0.01956 -0.00278 -0.02234 -3.09748 D43 1.12130 0.00018 -0.01998 -0.00367 -0.02366 1.09764 D44 -0.97667 0.00032 -0.01735 -0.00373 -0.02108 -0.99775 D45 -0.96209 -0.00002 -0.01921 -0.00278 -0.02199 -0.98408 D46 -3.04883 -0.00017 -0.01963 -0.00367 -0.02331 -3.07214 D47 1.13639 -0.00003 -0.01700 -0.00373 -0.02073 1.11565 D48 -3.09950 0.00020 -0.00550 -0.00177 -0.00727 -3.10676 D49 0.05609 0.00014 -0.00965 -0.00305 -0.01271 0.04339 D50 1.13059 0.00028 -0.00638 -0.00212 -0.00850 1.12209 D51 -1.99701 0.00022 -0.01053 -0.00341 -0.01394 -2.01094 D52 -0.98945 0.00012 -0.00743 -0.00227 -0.00970 -0.99916 D53 2.16614 0.00006 -0.01158 -0.00356 -0.01514 2.15100 D54 1.12189 0.00007 0.00528 0.00229 0.00757 1.12946 D55 -0.99257 0.00031 0.01000 0.00303 0.01303 -0.97954 D56 -3.07055 0.00010 0.00642 0.00248 0.00890 -3.06165 D57 -1.09059 -0.00037 -0.00331 0.00131 -0.00200 -1.09259 D58 3.07813 -0.00013 0.00141 0.00206 0.00346 3.08160 D59 1.00015 -0.00033 -0.00217 0.00150 -0.00067 0.99948 D60 -3.13135 0.00012 0.00828 0.00294 0.01122 -3.12013 D61 1.03737 0.00036 0.01300 0.00368 0.01669 1.05406 D62 -1.04062 0.00016 0.00942 0.00313 0.01255 -1.02806 D63 1.89064 0.00048 0.03081 0.00448 0.03528 1.92592 D64 -1.28815 0.00048 0.02591 0.00550 0.03140 -1.25675 D65 -2.19323 -0.00003 0.03429 0.00516 0.03945 -2.15378 D66 0.91117 -0.00003 0.02939 0.00618 0.03557 0.94673 D67 -0.13571 -0.00034 0.02142 0.00366 0.02509 -0.11063 D68 2.96868 -0.00034 0.01653 0.00468 0.02121 2.98989 D69 0.00629 0.00010 -0.00003 -0.00117 -0.00120 0.00509 D70 -3.13102 -0.00009 -0.00458 -0.00149 -0.00607 -3.13709 D71 3.13450 0.00017 0.00395 0.00006 0.00402 3.13852 D72 -0.00281 -0.00003 -0.00060 -0.00026 -0.00086 -0.00366 D73 3.13328 0.00000 0.00243 0.00094 0.00337 3.13666 D74 0.00045 0.00006 0.00283 0.00077 0.00361 0.00406 D75 0.00466 -0.00004 -0.00140 -0.00024 -0.00164 0.00302 D76 -3.12818 0.00001 -0.00099 -0.00042 -0.00141 -3.12958 D77 -3.13754 -0.00013 -0.00276 0.00011 -0.00264 -3.14019 D78 0.00527 -0.00013 -0.00358 -0.00009 -0.00366 0.00161 D79 -0.00012 0.00006 0.00167 0.00042 0.00209 0.00197 D80 -3.14049 0.00005 0.00085 0.00022 0.00108 -3.13941 D81 -0.00356 0.00007 0.00220 0.00055 0.00275 -0.00081 D82 -3.13968 -0.00001 -0.00058 -0.00024 -0.00083 -3.14050 D83 3.12919 0.00002 0.00181 0.00072 0.00253 3.13171 D84 -0.00693 -0.00006 -0.00098 -0.00007 -0.00105 -0.00798 D85 0.00640 -0.00046 -0.00577 -0.00336 -0.00913 -0.00273 D86 3.11754 -0.00010 0.02401 -0.01112 0.01290 3.13044 D87 -3.13092 -0.00017 -0.00960 0.00334 -0.00626 -3.13718 D88 -0.01979 0.00018 0.02018 -0.00443 0.01577 -0.00402 D89 2.94557 0.00026 0.24217 -0.09499 0.14718 3.09275 D90 -0.19884 0.00028 0.24562 -0.09512 0.15050 -0.04834 D91 -0.20048 -0.00004 0.24616 -0.10198 0.14418 -0.05630 D92 2.93829 -0.00002 0.24961 -0.10211 0.14750 3.08579 D93 3.14043 0.00004 0.00130 0.00050 0.00179 -3.14097 D94 0.00142 -0.00003 -0.00080 -0.00009 -0.00090 0.00052 D95 -0.00239 0.00005 0.00211 0.00069 0.00281 0.00042 D96 -3.14139 -0.00002 0.00001 0.00010 0.00012 -3.14128 D97 -3.13863 -0.00010 -0.00317 -0.00097 -0.00413 3.14042 D98 0.00035 -0.00003 -0.00105 -0.00037 -0.00142 -0.00107 D99 -0.00242 -0.00003 -0.00044 -0.00019 -0.00063 -0.00305 D100 3.13656 0.00004 0.00168 0.00041 0.00209 3.13864 D101 3.12915 0.00005 0.01453 -0.00512 0.00941 3.13856 D102 -0.02775 0.00015 0.03310 -0.01073 0.02238 -0.00537 D103 -0.00966 0.00003 0.01113 -0.00499 0.00614 -0.00352 D104 3.11662 0.00013 0.02969 -0.01060 0.01911 3.13573 D105 -3.13066 -0.00004 -0.01253 0.00442 -0.00810 -3.13876 D106 0.00466 0.00005 -0.00589 0.00224 -0.00365 0.00101 D107 0.00820 -0.00002 -0.00918 0.00430 -0.00488 0.00332 D108 -3.13967 0.00007 -0.00254 0.00211 -0.00043 -3.14010 D109 0.00468 -0.00001 -0.00560 0.00255 -0.00305 0.00164 D110 3.14051 -0.00001 0.00177 -0.00082 0.00095 3.14146 D111 -3.12189 -0.00010 -0.02381 0.00803 -0.01576 -3.13766 D112 0.01393 -0.00011 -0.01643 0.00466 -0.01177 0.00216 D113 -0.00179 -0.00001 0.00174 -0.00118 0.00056 -0.00123 D114 3.13742 0.00003 0.00487 -0.00184 0.00303 3.14045 D115 -3.13704 -0.00010 -0.00498 0.00103 -0.00395 -3.14099 D116 0.00218 -0.00006 -0.00185 0.00037 -0.00148 0.00070 D117 0.00192 -0.00002 -0.00207 0.00068 -0.00139 0.00053 D118 3.14047 -0.00002 0.00071 -0.00053 0.00018 3.14065 D119 -3.13392 -0.00002 -0.00942 0.00404 -0.00537 -3.13929 D120 0.00463 -0.00001 -0.00665 0.00284 -0.00380 0.00083 D121 -0.00335 0.00003 0.00398 -0.00135 0.00262 -0.00073 D122 3.14129 0.00003 0.00119 -0.00015 0.00104 -3.14085 D123 3.14061 -0.00001 0.00086 -0.00070 0.00016 3.14077 D124 0.00207 -0.00002 -0.00193 0.00051 -0.00142 0.00065 Item Value Threshold Converged? Maximum Force 0.004858 0.000450 NO RMS Force 0.000689 0.000300 NO Maximum Displacement 0.734379 0.001800 NO RMS Displacement 0.114724 0.001200 NO Predicted change in Energy=-4.318571D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750730 -1.743518 2.530747 2 9 0 -3.576268 -1.175508 1.738384 3 9 0 -7.066942 -1.179088 -1.397080 4 8 0 -0.923151 0.312718 -1.303276 5 7 0 -2.137391 2.074366 0.731108 6 7 0 1.560670 -1.011963 0.206213 7 7 0 -1.823742 2.809980 -0.370325 8 7 0 -3.435610 3.838956 0.822570 9 7 0 8.718936 0.909926 -1.614720 10 6 0 -1.590010 -0.201598 -0.161014 11 6 0 -0.889324 -1.557440 0.216252 12 6 0 -1.451481 0.814733 1.006173 13 6 0 -3.076808 -0.465750 -0.482286 14 6 0 -0.816915 -2.515014 -0.986580 15 6 0 0.482854 -1.380941 0.826944 16 6 0 -3.991947 -0.935706 0.460685 17 6 0 -3.582793 -0.249373 -1.768797 18 6 0 2.667159 -0.974971 1.036149 19 6 0 -5.327924 -1.183426 0.190097 20 6 0 -4.916876 -0.482672 -2.095017 21 6 0 -3.100438 2.705767 1.425540 22 6 0 2.412842 -1.343478 2.333980 23 6 0 -5.762550 -0.946046 -1.102480 24 6 0 3.971558 -0.569772 0.482579 25 6 0 -2.631433 3.853971 -0.272069 26 6 0 5.114251 -0.459502 1.294072 27 6 0 4.094574 -0.282306 -0.886849 28 6 0 6.335744 -0.081002 0.760810 29 6 0 5.312330 0.097819 -1.431962 30 6 0 6.444776 0.201182 -0.610639 31 6 0 7.701059 0.592808 -1.165132 32 1 0 -1.514363 -2.021366 0.981099 33 1 0 -0.394195 1.032124 1.159552 34 1 0 -1.866983 0.417088 1.929272 35 1 0 -0.183579 -2.104252 -1.771765 36 1 0 -1.812222 -2.696035 -1.396460 37 1 0 -0.399914 -3.473179 -0.669609 38 1 0 -1.100283 1.269882 -1.354538 39 1 0 -2.905636 0.104012 -2.534044 40 1 0 -5.994834 -1.545972 0.960749 41 1 0 -5.290223 -0.310509 -3.096068 42 1 0 -3.514295 2.317342 2.343180 43 1 0 3.091167 -1.409552 3.169253 44 1 0 -2.635043 4.643768 -1.007698 45 1 0 5.057225 -0.667670 2.355037 46 1 0 3.222770 -0.361984 -1.521725 47 1 0 7.205669 -0.000973 1.400365 48 1 0 5.390462 0.314942 -2.489899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435469 0.000000 3 F 8.767120 4.692115 0.000000 4 O 4.661514 4.301807 6.323010 0.000000 5 N 5.114312 3.694138 6.278107 2.952372 0.000000 6 N 2.568001 5.363062 8.776911 3.194167 4.845265 7 N 5.981510 4.837573 6.667686 2.813855 1.361123 8 N 7.183824 5.099347 6.579832 4.823487 2.192604 9 N 9.365787 12.913729 15.924989 9.665583 11.167751 10 C 3.886149 2.915722 5.699134 1.419149 2.505099 11 C 2.842760 3.111660 6.396010 2.409897 3.874631 12 C 3.703877 3.001984 6.425289 2.421716 1.460414 13 C 5.035981 2.384238 4.155342 2.432751 2.967662 14 C 3.927379 4.102893 6.404376 2.847394 5.075088 15 C 1.762431 4.165261 7.873147 3.063196 4.337513 16 C 5.237432 1.364848 3.600850 3.753349 3.545849 17 C 6.284741 3.627408 3.625167 2.757962 3.706545 18 C 2.548958 6.285995 10.035686 4.474525 5.698702 19 C 6.537765 2.337852 2.354428 4.885759 4.591885 20 C 7.423556 4.119735 2.365353 4.148415 4.717093 21 C 5.987413 3.922828 6.228357 4.232458 1.344754 22 C 1.720862 6.020996 10.188922 5.205907 5.912316 23 C 7.500607 3.592073 1.357401 5.004457 5.062283 24 C 3.993295 7.675523 11.213959 5.284529 6.661268 25 C 7.115243 5.498208 6.802285 4.064737 2.101769 26 C 4.713637 8.731277 12.495662 6.617610 7.702190 27 C 4.999639 8.156683 11.209103 5.070012 6.856316 28 C 6.090076 10.020059 13.619628 7.556919 8.743027 29 C 6.316785 9.522585 12.445002 6.240509 8.005245 30 C 6.787660 10.384340 13.604785 7.401252 8.886096 31 C 8.211273 11.778601 14.875727 8.629862 10.128466 32 H 2.758487 2.353808 6.098877 3.319014 4.150384 33 H 3.300790 3.915900 7.480065 2.619706 2.075708 34 H 3.447087 2.344025 6.375889 3.369136 2.062836 35 H 4.417541 4.969311 6.955358 2.570641 5.248105 36 H 4.785286 3.905267 5.469297 3.138746 5.233451 37 H 3.815492 4.600755 7.088112 3.874059 5.979640 38 H 5.253786 4.655814 6.449828 0.974764 2.464286 39 H 6.514176 4.510051 4.500612 2.342775 3.890207 40 H 6.928676 2.567376 2.615985 5.856835 5.295230 41 H 8.379002 5.201711 2.607245 4.761705 5.502295 42 H 5.892045 3.545365 6.231843 4.901957 2.133935 43 H 2.448851 6.823259 11.139645 6.251759 6.739441 44 H 8.048694 6.503141 7.327960 4.666469 3.142122 45 H 4.442322 8.670373 12.701785 7.078793 7.868825 46 H 4.943899 7.584000 10.322856 4.206139 6.304156 47 H 6.780890 10.850989 14.591816 8.572386 9.594150 48 H 7.139416 10.025072 12.594177 6.424156 8.374904 6 7 8 9 10 6 N 0.000000 7 N 5.137498 0.000000 8 N 6.991003 2.253865 0.000000 9 N 7.632184 10.784562 12.737841 0.000000 10 C 3.273886 3.027878 4.549698 10.470106 0.000000 11 C 2.510003 4.504616 5.997690 10.087568 1.572132 12 C 3.612452 2.452414 3.621657 10.503120 1.553848 13 C 4.720020 3.509005 4.512414 11.929563 1.543879 14 C 3.055296 5.454267 7.106583 10.151711 2.575098 15 C 1.297359 4.931294 6.526998 8.890604 2.581410 16 C 5.558968 4.407024 4.820568 13.010773 2.587417 17 C 5.562142 3.796002 4.842652 12.357194 2.560944 18 C 1.383647 6.039222 7.775815 6.870513 4.489409 19 C 6.890747 5.342346 5.404183 14.316206 3.880627 20 C 6.894521 4.835659 5.420603 13.715152 3.858421 21 C 6.085573 2.205888 1.326661 12.335552 3.640236 22 C 2.315921 6.520208 7.959043 7.774117 4.853010 23 C 7.439528 5.491629 5.658331 14.608917 4.341734 24 C 2.466636 6.762815 8.626623 5.396829 5.610776 25 C 6.440481 1.323607 1.358367 11.802584 4.188620 26 C 3.757205 7.848278 9.581189 4.830131 6.865195 27 C 2.854444 6.697424 8.752747 4.830729 5.731304 28 C 4.896489 8.730089 10.528497 3.507804 7.980093 29 C 4.241484 7.707555 9.777805 3.506834 7.024760 30 C 5.098379 8.673637 10.625889 2.585014 8.057430 31 C 6.493092 9.811697 11.769190 1.157052 9.378874 32 H 3.327938 5.026328 6.169254 10.956786 2.149815 33 H 2.984735 2.746798 4.152357 9.526840 2.167011 34 H 4.093888 3.319028 3.923590 11.174276 2.197449 35 H 2.854453 5.366922 7.254516 9.400251 2.862282 36 H 4.096469 5.600830 7.089823 11.133547 2.792476 37 H 3.266273 6.449414 8.056635 10.161608 3.518272 38 H 3.837113 1.965698 4.098011 9.829259 1.956932 39 H 5.357453 3.629661 5.049509 11.688683 2.730483 40 H 7.611842 6.176090 5.963738 15.138015 4.740060 41 H 7.637528 5.402186 6.001114 14.140027 4.724191 42 H 6.434762 3.234775 2.152616 12.934362 4.039668 43 H 3.358587 7.381693 8.697849 7.741974 5.870541 44 H 7.145970 2.104100 2.153721 11.967577 5.028573 45 H 4.118480 8.177368 9.735829 5.626359 7.122743 46 H 2.484113 6.070779 8.214477 5.642185 5.004009 47 H 5.857825 9.621178 11.327653 3.494346 8.935442 48 H 4.867957 7.922281 10.064327 3.492662 7.376822 11 12 13 14 15 11 C 0.000000 12 C 2.562655 0.000000 13 C 2.542603 2.548889 0.000000 14 C 1.539154 3.932042 3.092072 0.000000 15 C 1.512273 2.931682 3.901648 2.502877 0.000000 16 C 3.173731 3.132979 1.395540 3.830093 4.511787 17 C 3.592525 3.657222 1.399268 3.659928 4.954574 18 C 3.695954 4.490784 5.963062 4.312997 2.231539 19 C 4.454407 4.436826 2.456558 4.848391 5.848908 20 C 4.766368 4.828002 2.446842 4.708368 6.204985 21 C 4.952407 2.543803 3.701199 6.187839 5.468042 22 C 3.928721 4.621032 6.232016 4.778069 2.448962 23 C 5.085389 5.111954 2.797951 5.189835 6.551098 24 C 4.967353 5.621420 7.114862 5.373256 3.598283 25 C 5.705854 3.501879 4.347705 6.660854 6.189581 26 C 6.197586 6.694431 8.381464 6.678715 4.745218 27 C 5.261372 5.962026 7.185126 5.396078 4.145914 28 C 7.394459 7.842412 9.502077 7.754891 5.995877 29 C 6.626991 7.225483 8.461509 6.677792 5.532922 30 C 7.587195 8.083404 9.545776 7.762166 6.333583 31 C 8.962503 9.409187 10.851232 9.068976 7.743806 32 H 1.091280 2.836907 2.646257 2.145200 2.103041 33 H 2.800144 1.090247 3.483629 4.167345 2.588962 34 H 2.790880 1.087600 2.838783 4.266386 3.157494 35 H 2.179288 4.224333 3.566262 1.089200 2.778598 36 H 2.179216 4.269458 2.721960 1.091515 3.455485 37 H 2.166640 4.722312 4.030569 1.091989 2.719634 38 H 3.241240 2.429703 2.771262 3.813283 3.780483 39 H 3.793424 3.892663 2.136268 3.690081 4.998319 40 H 5.159519 5.120258 3.429884 5.616224 6.481171 41 H 5.647496 5.729790 3.428580 5.414819 7.061464 42 H 5.140839 2.881080 3.990019 6.458701 5.652740 43 H 4.958467 5.501092 7.229691 5.810861 3.505785 44 H 6.557482 4.485310 5.155423 7.386082 7.027398 45 H 6.381813 6.810302 8.617057 7.006041 4.875314 46 H 4.621579 5.442753 6.385600 4.608793 3.749888 47 H 8.327883 8.704426 10.463734 8.739552 6.886898 48 H 7.089766 7.699643 8.736970 6.985711 6.161338 16 17 18 19 20 16 C 0.000000 17 C 2.368343 0.000000 18 C 6.684040 6.888840 0.000000 19 C 1.385431 2.784816 8.042426 0.000000 20 C 2.755421 1.393064 8.219741 2.425234 0.000000 21 C 3.871183 4.378276 6.853075 4.649068 5.085264 22 C 6.685569 7.346937 1.372895 8.033761 8.607077 23 C 2.361911 2.383416 8.696813 1.384197 1.383839 24 C 7.971938 7.889206 1.473799 9.324296 9.255045 25 C 5.032786 4.470203 7.287330 5.732367 5.229997 26 C 9.156645 9.223009 2.514059 10.525295 10.588200 27 C 8.224025 7.727928 2.493034 9.526557 9.094286 28 C 10.367343 10.237414 3.785962 11.729544 11.616306 29 C 9.550908 8.908266 3.773510 10.839173 10.267096 30 C 10.552983 10.104280 4.285515 11.880858 11.478597 31 C 11.904033 11.331328 5.713468 13.219154 12.697780 32 H 2.754617 3.870439 4.310812 3.983852 4.838096 33 H 4.159878 4.514933 3.662724 5.494559 5.774207 34 H 2.915866 4.130846 4.826379 4.191001 5.128969 35 H 4.566508 3.872369 4.157688 5.582214 5.013793 36 H 3.361391 3.042978 5.380010 4.143104 3.876318 37 H 4.540818 4.661744 4.307852 5.501577 5.601595 38 H 4.064649 2.939830 4.994834 5.126164 4.264521 39 H 3.351043 1.081215 6.705708 3.865996 2.140568 40 H 2.152683 3.866463 8.681120 1.081718 3.410324 41 H 3.837562 2.163493 8.990921 3.400336 1.082188 42 H 3.788702 4.847790 7.124467 4.492259 5.431842 43 H 7.598117 8.382846 2.217832 8.933510 9.628105 44 H 5.926877 5.041858 7.991301 6.530123 5.715716 45 H 9.249212 9.582843 2.747056 10.620936 10.923365 46 H 7.504082 6.810977 2.688340 8.758965 8.160703 47 H 11.275785 11.247053 4.656114 12.647289 12.625603 48 H 9.914618 9.019852 4.638240 11.149497 10.345692 21 22 23 24 25 21 C 0.000000 22 C 6.900573 0.000000 23 C 5.178171 8.877175 0.000000 24 C 7.850571 2.540847 9.869491 0.000000 25 C 2.102431 7.697381 5.790824 7.983639 0.000000 26 C 8.804393 3.026621 11.148317 1.405854 9.003025 27 C 8.126741 3.785241 9.881798 1.404672 7.919969 28 C 9.861516 4.411108 12.271466 2.430161 9.846884 29 C 9.259664 4.966557 11.128844 2.430805 8.863261 30 C 10.076214 5.226208 12.270976 2.811815 9.789539 31 C 11.307012 6.630100 13.551411 4.239778 10.871666 32 H 5.005891 4.208652 4.852289 5.696576 6.110472 33 H 3.193052 3.860340 6.152168 4.699380 3.875254 34 H 2.648247 4.645458 5.121044 6.095521 4.152403 35 H 6.470480 4.917044 5.737098 4.970097 6.613736 36 H 6.229177 5.796271 4.330586 6.442352 6.696114 37 H 7.061292 4.633440 5.944043 5.372809 7.669736 38 H 3.713653 5.725108 5.168230 5.699378 3.192753 39 H 4.741875 7.353849 3.363623 7.539881 4.387928 40 H 5.164382 8.521489 2.161199 10.025497 6.480100 41 H 5.859864 9.481015 2.145087 9.932498 5.690960 42 H 1.078988 6.966537 5.251373 8.236216 3.159146 43 H 7.636253 1.078041 9.841283 2.949328 8.502678 44 H 3.145328 8.514404 6.405959 8.546878 1.079325 45 H 8.876458 2.729454 11.362193 2.166646 9.298515 46 H 7.621051 4.060267 9.014037 2.149673 7.321721 47 H 10.655652 5.064104 13.241303 3.409595 10.697018 48 H 9.651015 5.906470 11.309496 3.410518 9.044019 26 27 28 29 30 26 C 0.000000 27 C 2.414034 0.000000 28 C 1.385524 2.788934 0.000000 29 C 2.789463 1.387290 2.426439 0.000000 30 C 2.415518 2.415265 1.404418 1.402744 0.000000 31 C 3.721104 3.721559 2.455068 2.454025 1.427963 32 H 6.817323 6.162283 8.089358 7.544372 8.415536 33 H 5.708417 5.105344 6.833018 6.336663 7.113057 34 H 7.064667 6.630222 8.300490 7.933622 8.693855 35 H 6.338104 4.733408 7.280732 5.930396 7.113251 36 H 7.759966 6.401252 8.825053 7.652850 8.785750 37 H 6.583639 5.516274 7.676070 6.779597 7.768796 38 H 6.973259 5.441926 7.848191 6.519305 7.656594 39 H 8.904527 7.201765 9.812920 8.291537 9.546682 40 H 11.167063 10.334729 12.418908 11.673863 12.659610 41 H 11.293742 9.641361 12.251175 10.740116 12.006223 42 H 9.124872 8.665226 10.260566 9.853288 10.601240 43 H 2.917493 4.327756 4.253577 5.326998 5.303654 44 H 9.559973 8.340777 10.292041 9.165500 10.116193 45 H 1.082697 3.403679 2.126112 3.872004 3.387542 46 H 3.393512 1.081414 3.870339 2.141433 3.395373 47 H 2.143730 3.871616 1.082684 3.408309 2.159621 48 H 3.872273 2.146113 3.408437 1.082810 2.157809 31 32 33 34 35 31 C 0.000000 32 H 9.816527 0.000000 33 H 8.433878 3.257364 0.000000 34 H 10.057516 2.639968 1.771960 0.000000 35 H 8.355217 3.058778 4.298120 4.784212 0.000000 36 H 10.068391 2.489315 4.737422 4.555769 1.773002 37 H 9.077640 2.464669 4.862470 4.903126 1.770737 38 H 8.829379 4.056967 2.622163 3.478289 3.521251 39 H 10.705830 4.336947 4.561949 4.593257 3.587073 40 H 14.023952 4.505667 6.168732 4.672344 6.445851 41 H 13.165025 5.814418 6.624504 6.123889 5.572172 42 H 11.877139 4.967835 3.576001 2.548710 6.897604 43 H 6.636824 5.135488 4.706212 5.427469 5.968269 44 H 11.102706 7.045230 4.770990 5.203897 7.220059 45 H 4.579329 6.848793 5.834078 7.021583 6.823510 46 H 4.592805 5.608752 4.713302 6.198541 3.834219 47 H 2.679507 8.960844 7.673541 9.097667 8.311870 48 H 2.677886 8.073585 6.877143 8.497647 6.118672 36 37 38 39 40 36 H 0.000000 37 H 1.768298 0.000000 38 H 4.029530 4.843168 0.000000 39 H 3.214019 4.748796 2.451486 0.000000 40 H 4.936935 6.138023 6.102968 4.947644 0.000000 41 H 4.547076 6.309145 4.804805 2.484744 4.298909 42 H 6.481968 7.232316 4.538473 5.390418 4.794725 43 H 6.822317 5.584180 6.724010 8.413093 9.351552 44 H 7.396005 8.425850 3.722754 4.797118 7.312720 45 H 8.085623 6.841033 7.445130 9.375807 11.174232 46 H 5.551092 4.850719 4.623822 6.228908 9.619185 47 H 9.818755 8.613124 8.842704 10.850304 13.297879 48 H 7.882908 7.154842 6.658132 8.298896 12.041384 41 42 43 44 45 41 H 0.000000 42 H 6.296423 0.000000 43 H 10.521875 7.629172 0.000000 44 H 5.996343 4.172976 9.320896 0.000000 45 H 11.700931 9.076419 2.253601 9.934302 0.000000 46 H 8.657497 8.216101 4.808325 7.722419 4.299762 47 H 13.283864 11.008230 4.694911 11.145044 2.443706 48 H 10.716140 10.327775 6.347176 9.238203 4.954794 46 47 48 46 H 0.000000 47 H 4.953022 0.000000 48 H 2.468700 4.304525 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2697129 0.0615462 0.0586969 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 3072.4477669374 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.04D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.50D-07 NBFU= 803 Lowest energy guess from the checkpoint file: "/tmp/Gau-24775.chk" B after Tr= 0.000599 -0.002862 0.000556 Rot= 0.999998 -0.002157 -0.000177 0.000265 Ang= -0.25 deg. B after Tr= 0.003906 0.002605 -0.002557 Rot= 0.999994 0.003287 -0.000093 -0.000753 Ang= 0.39 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 2782. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3173 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2782. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3170 596. Error on total polarization charges = 0.02260 SCF Done: E(RB3LYP) = -1795.82580728 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000145260 -0.000074607 -0.000057367 2 9 -0.000027497 0.000045251 -0.000089436 3 9 0.000113524 -0.000008231 0.000023411 4 8 0.000060526 -0.000002223 -0.000091557 5 7 0.000129445 -0.000552719 -0.000066043 6 7 0.000174495 0.000102212 -0.000203850 7 7 0.000288204 -0.000014719 -0.000042476 8 7 -0.000155237 -0.000154025 -0.000144283 9 7 0.000061657 0.000028033 -0.000011592 10 6 -0.000065944 0.000192036 0.000057452 11 6 -0.000046478 -0.000176440 0.000009796 12 6 -0.000158201 0.000078317 0.000041472 13 6 -0.000079378 0.000038238 -0.000147031 14 6 0.000039215 -0.000025549 -0.000152281 15 6 0.000038393 -0.000060606 0.000284577 16 6 -0.000196196 -0.000073941 0.000212014 17 6 -0.000035806 -0.000025163 -0.000008467 18 6 -0.000454433 -0.000189861 -0.000063204 19 6 0.000362884 -0.000028662 0.000270890 20 6 0.000022468 0.000017110 0.000059928 21 6 -0.000030186 0.000385246 0.000063601 22 6 0.000281723 0.000137800 0.000113279 23 6 -0.000153146 0.000097033 -0.000322061 24 6 0.000237961 0.000118344 0.000066866 25 6 -0.000226853 0.000120262 0.000327848 26 6 0.000033120 -0.000090296 0.000191429 27 6 0.000007346 -0.000015542 -0.000249428 28 6 0.000133209 0.000019752 0.000118379 29 6 -0.000076195 0.000009149 -0.000034774 30 6 -0.000084988 -0.000001452 -0.000021756 31 6 -0.000142327 -0.000071904 0.000060833 32 1 -0.000008618 0.000138357 -0.000074143 33 1 -0.000014792 -0.000052439 -0.000120623 34 1 0.000040598 0.000045485 0.000037612 35 1 0.000014557 0.000026989 -0.000020995 36 1 0.000075011 0.000004446 0.000051520 37 1 -0.000033146 0.000062558 0.000063025 38 1 0.000011807 -0.000115331 0.000054030 39 1 0.000044441 0.000001127 0.000034036 40 1 -0.000047984 -0.000000357 -0.000026085 41 1 -0.000048608 -0.000010794 -0.000024371 42 1 0.000043629 0.000078884 -0.000023183 43 1 0.000136105 0.000016476 -0.000004388 44 1 0.000020826 -0.000044951 -0.000006505 45 1 -0.000179459 0.000004431 -0.000107926 46 1 0.000021742 0.000020795 0.000009945 47 1 0.000036183 0.000012108 -0.000008733 48 1 -0.000018337 -0.000010625 -0.000029386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000552719 RMS 0.000130082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000359788 RMS 0.000082326 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -4.76D-04 DEPred=-4.32D-05 R= 1.10D+01 TightC=F SS= 1.41D+00 RLast= 4.30D-01 DXNew= 6.3310D-01 1.2912D+00 Trust test= 1.10D+01 RLast= 4.30D-01 DXMaxT set to 6.33D-01 ITU= 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00009 0.00248 0.00314 0.00396 0.00660 Eigenvalues --- 0.00860 0.00896 0.01234 0.01463 0.01494 Eigenvalues --- 0.01626 0.01764 0.01785 0.02031 0.02039 Eigenvalues --- 0.02051 0.02107 0.02114 0.02132 0.02146 Eigenvalues --- 0.02154 0.02156 0.02162 0.02190 0.02195 Eigenvalues --- 0.02229 0.02241 0.02280 0.02284 0.02300 Eigenvalues --- 0.02396 0.02471 0.02531 0.02894 0.03518 Eigenvalues --- 0.03941 0.04657 0.04825 0.05059 0.05390 Eigenvalues --- 0.05444 0.05517 0.05637 0.05975 0.06346 Eigenvalues --- 0.07174 0.07700 0.09066 0.09394 0.12710 Eigenvalues --- 0.14158 0.15746 0.15975 0.15996 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16020 Eigenvalues --- 0.16033 0.16147 0.16331 0.16846 0.17231 Eigenvalues --- 0.17695 0.18891 0.18941 0.21574 0.22136 Eigenvalues --- 0.22512 0.22896 0.23502 0.23836 0.23904 Eigenvalues --- 0.24076 0.24313 0.24849 0.24946 0.25003 Eigenvalues --- 0.25017 0.25330 0.25793 0.25861 0.26588 Eigenvalues --- 0.27066 0.27630 0.28608 0.29960 0.30160 Eigenvalues --- 0.30911 0.31802 0.33347 0.34438 0.34607 Eigenvalues --- 0.34847 0.34939 0.35060 0.35227 0.35363 Eigenvalues --- 0.35518 0.35614 0.35633 0.35707 0.35782 Eigenvalues --- 0.35828 0.35852 0.35918 0.36136 0.36608 Eigenvalues --- 0.37019 0.38594 0.41138 0.41539 0.41950 Eigenvalues --- 0.42614 0.43125 0.43844 0.45176 0.45557 Eigenvalues --- 0.46064 0.46644 0.47003 0.47400 0.47440 Eigenvalues --- 0.47794 0.48399 0.48784 0.49597 0.50927 Eigenvalues --- 0.51889 0.52813 0.54334 0.56169 0.62102 Eigenvalues --- 0.64930 0.79306 1.30244 Eigenvalue 1 is 9.20D-05 Eigenvector: D92 D91 D90 D89 D102 1 -0.51329 -0.50862 -0.47805 -0.47338 -0.05396 D86 D104 D4 D111 D101 1 -0.05260 -0.04936 0.04322 0.03781 -0.02673 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 RFO step: Lambda=-6.38304245D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90719 0.09281 Iteration 1 RMS(Cart)= 0.01454442 RMS(Int)= 0.00008584 Iteration 2 RMS(Cart)= 0.00014260 RMS(Int)= 0.00000580 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33051 0.00002 0.00093 -0.00023 0.00070 3.33121 R2 3.25196 0.00017 0.00049 -0.00021 0.00028 3.25224 R3 2.57919 -0.00010 0.00014 -0.00003 0.00011 2.57930 R4 2.56512 -0.00011 -0.00148 0.00062 -0.00086 2.56425 R5 2.68180 0.00002 -0.00065 0.00019 -0.00046 2.68135 R6 1.84204 -0.00012 -0.00018 0.00003 -0.00015 1.84189 R7 2.57215 0.00001 -0.00031 0.00011 -0.00021 2.57194 R8 2.75978 -0.00021 -0.00043 0.00013 -0.00030 2.75949 R9 2.54122 0.00028 0.00089 -0.00037 0.00051 2.54173 R10 2.45165 0.00012 -0.00024 0.00013 -0.00011 2.45154 R11 2.61471 -0.00017 -0.00009 0.00005 -0.00004 2.61468 R12 2.50126 0.00022 0.00021 -0.00009 0.00012 2.50138 R13 2.50703 -0.00015 -0.00059 0.00027 -0.00032 2.50671 R14 2.56694 -0.00017 -0.00015 0.00011 -0.00003 2.56691 R15 2.18651 0.00007 0.00012 -0.00004 0.00008 2.18659 R16 2.97090 0.00004 0.00079 -0.00043 0.00035 2.97125 R17 2.93635 -0.00003 -0.00001 -0.00007 -0.00008 2.93627 R18 2.91751 0.00004 0.00011 -0.00021 -0.00009 2.91741 R19 2.90858 0.00001 -0.00007 -0.00002 -0.00009 2.90849 R20 2.85778 0.00007 0.00012 -0.00007 0.00005 2.85783 R21 2.06222 -0.00011 -0.00026 0.00010 -0.00016 2.06206 R22 2.06027 -0.00004 0.00003 -0.00003 -0.00000 2.06026 R23 2.05527 -0.00000 -0.00010 0.00007 -0.00003 2.05524 R24 2.63719 0.00009 -0.00004 -0.00006 -0.00010 2.63709 R25 2.64423 -0.00003 0.00011 -0.00003 0.00009 2.64432 R26 2.05829 0.00003 -0.00001 0.00004 0.00003 2.05832 R27 2.06266 -0.00009 -0.00024 0.00011 -0.00013 2.06253 R28 2.06356 -0.00005 -0.00007 0.00003 -0.00004 2.06352 R29 2.61808 -0.00020 -0.00053 0.00025 -0.00028 2.61780 R30 2.63251 -0.00004 -0.00029 0.00009 -0.00020 2.63231 R31 2.04320 0.00000 0.00001 0.00001 0.00002 2.04322 R32 2.59440 -0.00003 -0.00014 -0.00001 -0.00015 2.59424 R33 2.78508 0.00004 0.00037 -0.00034 0.00002 2.78510 R34 2.61575 0.00028 0.00072 -0.00031 0.00041 2.61616 R35 2.04415 0.00001 0.00007 -0.00003 0.00004 2.04419 R36 2.61508 -0.00009 0.00020 -0.00004 0.00015 2.61523 R37 2.04504 0.00004 0.00015 -0.00006 0.00008 2.04512 R38 2.03899 -0.00007 -0.00010 0.00003 -0.00007 2.03892 R39 2.03720 0.00008 -0.00004 0.00013 0.00008 2.03729 R40 2.65668 -0.00008 -0.00000 -0.00012 -0.00013 2.65655 R41 2.65445 0.00014 0.00039 -0.00024 0.00015 2.65460 R42 2.03963 -0.00003 -0.00006 0.00002 -0.00004 2.03959 R43 2.61826 0.00001 0.00005 0.00008 0.00013 2.61839 R44 2.04600 -0.00010 -0.00026 0.00010 -0.00016 2.04584 R45 2.62160 -0.00013 -0.00025 0.00011 -0.00014 2.62146 R46 2.04358 -0.00003 -0.00011 0.00009 -0.00002 2.04356 R47 2.65397 0.00010 0.00022 -0.00014 0.00008 2.65404 R48 2.04598 0.00003 -0.00004 0.00002 -0.00002 2.04596 R49 2.65080 0.00008 0.00007 0.00003 0.00011 2.65091 R50 2.04622 0.00002 0.00001 -0.00002 -0.00001 2.04620 R51 2.69846 -0.00010 -0.00024 0.00010 -0.00014 2.69832 A1 1.55924 -0.00003 -0.00028 0.00013 -0.00015 1.55908 A2 1.88894 -0.00008 -0.00110 0.00051 -0.00059 1.88836 A3 2.10636 0.00003 0.00071 -0.00036 0.00041 2.10677 A4 1.90620 -0.00012 -0.00026 0.00007 -0.00016 1.90604 A5 2.27060 0.00009 -0.00062 0.00030 -0.00027 2.27033 A6 1.96598 -0.00015 0.00002 -0.00017 -0.00015 1.96583 A7 1.79834 -0.00008 0.00006 -0.00002 0.00003 1.79838 A8 1.79890 -0.00006 0.00010 -0.00014 -0.00003 1.79887 A9 1.87158 -0.00007 -0.00024 0.00018 -0.00006 1.87152 A10 1.90251 0.00009 -0.00040 0.00037 -0.00003 1.90248 A11 1.92521 -0.00002 0.00049 -0.00043 0.00006 1.92527 A12 1.92207 -0.00004 -0.00030 0.00014 -0.00016 1.92191 A13 1.90879 0.00008 -0.00018 0.00014 -0.00004 1.90874 A14 1.93272 -0.00003 0.00060 -0.00038 0.00022 1.93295 A15 1.94979 0.00007 0.00041 -0.00029 0.00012 1.94990 A16 1.98303 0.00004 -0.00052 0.00034 -0.00018 1.98285 A17 1.85412 -0.00009 -0.00098 0.00036 -0.00062 1.85350 A18 1.92358 -0.00014 -0.00066 0.00014 -0.00052 1.92305 A19 1.88618 0.00006 0.00101 -0.00040 0.00061 1.88680 A20 1.86114 0.00007 0.00084 -0.00018 0.00066 1.86181 A21 1.96146 -0.00004 -0.00058 0.00010 -0.00049 1.96097 A22 1.88597 0.00009 0.00074 -0.00037 0.00037 1.88634 A23 1.87107 -0.00004 -0.00013 0.00017 0.00004 1.87111 A24 1.89922 -0.00009 -0.00103 0.00049 -0.00054 1.89868 A25 1.94373 0.00008 0.00065 -0.00027 0.00038 1.94410 A26 1.90073 0.00001 0.00041 -0.00014 0.00027 1.90101 A27 2.15139 0.00002 0.00036 -0.00008 0.00028 2.15167 A28 2.10959 -0.00011 -0.00034 0.00006 -0.00028 2.10931 A29 2.02217 0.00009 -0.00002 0.00002 0.00000 2.02217 A30 1.93488 0.00001 -0.00005 0.00007 0.00002 1.93490 A31 1.93236 0.00001 0.00014 -0.00008 0.00006 1.93243 A32 1.91455 -0.00012 -0.00073 0.00030 -0.00043 1.91412 A33 1.89870 0.00001 0.00035 -0.00016 0.00019 1.89889 A34 1.89453 0.00006 0.00030 -0.00015 0.00015 1.89468 A35 1.88777 0.00003 -0.00001 0.00002 0.00001 1.88778 A36 1.97662 0.00008 0.00001 0.00002 0.00004 1.97666 A37 2.09936 0.00019 0.00096 -0.00043 0.00053 2.09988 A38 2.20656 -0.00027 -0.00096 0.00039 -0.00056 2.20600 A39 2.08519 0.00003 -0.00001 -0.00001 -0.00002 2.08517 A40 2.03210 0.00006 0.00007 -0.00001 0.00006 2.03216 A41 2.16590 -0.00009 -0.00006 0.00003 -0.00004 2.16586 A42 2.13614 0.00001 0.00008 -0.00004 0.00004 2.13618 A43 2.06554 -0.00006 -0.00019 0.00012 -0.00007 2.06547 A44 2.08148 0.00005 0.00011 -0.00008 0.00003 2.08151 A45 1.99513 0.00023 0.00022 0.00013 0.00035 1.99548 A46 2.08269 0.00013 0.00006 0.00012 0.00018 2.08287 A47 2.20535 -0.00036 -0.00028 -0.00026 -0.00054 2.20481 A48 2.04261 0.00002 0.00042 -0.00017 0.00025 2.04286 A49 2.11216 0.00005 0.00044 -0.00022 0.00022 2.11238 A50 2.12842 -0.00006 -0.00085 0.00039 -0.00047 2.12795 A51 2.06389 -0.00005 0.00025 -0.00010 0.00015 2.06404 A52 2.11807 0.00007 0.00036 -0.00018 0.00018 2.11825 A53 2.10123 -0.00002 -0.00061 0.00028 -0.00033 2.10089 A54 1.92547 0.00012 0.00003 0.00006 0.00009 1.92556 A55 2.14700 -0.00003 -0.00022 0.00001 -0.00019 2.14681 A56 2.21071 -0.00010 0.00016 -0.00007 0.00010 2.21081 A57 1.92773 -0.00013 0.00001 -0.00010 -0.00009 1.92764 A58 2.10006 0.00017 -0.00018 0.00029 0.00011 2.10017 A59 2.25536 -0.00005 0.00014 -0.00019 -0.00004 2.25532 A60 2.06571 -0.00002 0.00026 -0.00008 0.00018 2.06589 A61 2.08182 -0.00000 0.00039 -0.00018 0.00022 2.08203 A62 2.13566 0.00002 -0.00065 0.00025 -0.00040 2.13526 A63 2.12250 -0.00034 -0.00017 -0.00027 -0.00044 2.12206 A64 2.09435 0.00014 -0.00016 0.00027 0.00011 2.09446 A65 2.06634 0.00019 0.00033 -0.00000 0.00033 2.06666 A66 1.99584 0.00014 0.00003 0.00003 0.00007 1.99591 A67 2.12776 -0.00011 -0.00045 0.00019 -0.00026 2.12751 A68 2.15958 -0.00003 0.00042 -0.00022 0.00019 2.15976 A69 2.11279 -0.00005 -0.00009 0.00000 -0.00009 2.11271 A70 2.10336 -0.00016 -0.00003 -0.00035 -0.00038 2.10298 A71 2.06703 0.00021 0.00011 0.00035 0.00046 2.06749 A72 2.11300 -0.00012 -0.00021 0.00001 -0.00019 2.11280 A73 2.07907 0.00007 -0.00034 0.00029 -0.00005 2.07902 A74 2.09112 0.00005 0.00055 -0.00030 0.00024 2.09136 A75 2.09345 -0.00014 -0.00034 0.00008 -0.00027 2.09318 A76 2.09579 0.00010 0.00033 -0.00006 0.00027 2.09605 A77 2.09395 0.00004 0.00001 -0.00001 -0.00000 2.09395 A78 2.09298 -0.00006 -0.00015 0.00004 -0.00011 2.09287 A79 2.09692 0.00001 0.00011 -0.00005 0.00006 2.09699 A80 2.09328 0.00005 0.00004 0.00000 0.00005 2.09333 A81 2.08781 0.00017 0.00046 -0.00013 0.00033 2.08814 A82 2.09740 -0.00012 -0.00043 0.00014 -0.00029 2.09711 A83 2.09797 -0.00005 -0.00003 -0.00000 -0.00004 2.09794 A84 3.14183 -0.00003 -0.00097 0.00050 -0.00047 3.14137 A85 3.14185 -0.00002 -0.00059 0.00064 0.00005 3.14190 D1 0.00940 0.00003 0.00125 -0.00078 0.00047 0.00986 D2 3.11502 0.00001 0.00154 -0.00105 0.00049 3.11551 D3 -0.00343 -0.00005 -0.00113 0.00068 -0.00045 -0.00388 D4 -3.13746 0.00000 0.00070 0.00126 0.00196 -3.13550 D5 -2.77774 0.00004 -0.00821 0.00477 -0.00344 -2.78119 D6 -0.69728 -0.00001 -0.00893 0.00525 -0.00368 -0.70096 D7 1.42831 -0.00000 -0.00813 0.00474 -0.00339 1.42493 D8 -3.13705 -0.00006 0.00301 -0.00174 0.00124 -3.13581 D9 -0.00235 -0.00008 -0.00181 0.00073 -0.00108 -0.00342 D10 -1.00224 0.00001 0.00514 -0.00221 0.00294 -0.99930 D11 1.09352 -0.00007 0.00399 -0.00178 0.00222 1.09574 D12 3.13971 -0.00004 0.00479 -0.00204 0.00275 -3.14073 D13 2.14786 0.00003 0.01106 -0.00525 0.00580 2.15366 D14 -2.03956 -0.00005 0.00990 -0.00483 0.00507 -2.03449 D15 0.00662 -0.00001 0.01070 -0.00509 0.00561 0.01223 D16 -0.00200 0.00014 0.00270 -0.00100 0.00170 -0.00030 D17 -3.13828 0.00004 0.00028 -0.00010 0.00019 -3.13809 D18 3.13184 0.00012 -0.00265 0.00178 -0.00090 3.13094 D19 -0.00444 0.00002 -0.00507 0.00268 -0.00241 -0.00685 D20 -0.01262 -0.00001 -0.00100 0.00065 -0.00034 -0.01297 D21 -3.11561 0.00000 -0.00136 0.00096 -0.00040 -3.11600 D22 0.01008 -0.00003 0.00010 -0.00012 -0.00001 0.01007 D23 -3.13810 -0.00002 0.00035 -0.00138 -0.00104 -3.13914 D24 0.00602 0.00000 0.00038 -0.00024 0.00013 0.00615 D25 -3.13905 0.00005 0.00121 -0.00052 0.00069 -3.13836 D26 0.00530 -0.00013 -0.00230 0.00079 -0.00151 0.00379 D27 3.14134 -0.00003 0.00023 -0.00015 0.00007 3.14141 D28 -0.00722 0.00008 0.00118 -0.00033 0.00086 -0.00636 D29 3.13793 0.00003 0.00033 -0.00005 0.00028 3.13821 D30 -0.92325 0.00006 0.00054 -0.00169 -0.00115 -0.92440 D31 1.26633 -0.00004 -0.00043 -0.00147 -0.00190 1.26443 D32 -2.97620 0.00001 -0.00030 -0.00128 -0.00158 -2.97778 D33 -2.99109 0.00003 0.00133 -0.00232 -0.00099 -2.99208 D34 -0.80151 -0.00007 0.00035 -0.00210 -0.00174 -0.80325 D35 1.23914 -0.00003 0.00048 -0.00190 -0.00142 1.23772 D36 1.16443 0.00004 0.00089 -0.00203 -0.00114 1.16329 D37 -2.92917 -0.00006 -0.00008 -0.00181 -0.00189 -2.93106 D38 -0.88852 -0.00002 0.00005 -0.00161 -0.00157 -0.89009 D39 1.13695 0.00007 0.00278 -0.00019 0.00258 1.13953 D40 -0.95111 0.00005 0.00290 -0.00012 0.00278 -0.94833 D41 -3.04650 0.00004 0.00266 -0.00010 0.00256 -3.04394 D42 -3.09748 0.00001 0.00207 0.00032 0.00239 -3.09509 D43 1.09764 -0.00002 0.00220 0.00040 0.00259 1.10023 D44 -0.99775 -0.00002 0.00196 0.00041 0.00237 -0.99538 D45 -0.98408 0.00006 0.00204 0.00034 0.00238 -0.98170 D46 -3.07214 0.00004 0.00216 0.00041 0.00258 -3.06956 D47 1.11565 0.00004 0.00192 0.00043 0.00236 1.11801 D48 -3.10676 -0.00002 0.00067 0.00094 0.00161 -3.10515 D49 0.04339 -0.00002 0.00118 0.00085 0.00203 0.04541 D50 1.12209 0.00003 0.00079 0.00089 0.00168 1.12377 D51 -2.01094 0.00003 0.00129 0.00080 0.00209 -2.00885 D52 -0.99916 0.00005 0.00090 0.00087 0.00176 -0.99739 D53 2.15100 0.00005 0.00141 0.00078 0.00218 2.15318 D54 1.12946 0.00002 -0.00070 -0.00018 -0.00088 1.12859 D55 -0.97954 -0.00001 -0.00121 0.00003 -0.00117 -0.98071 D56 -3.06165 0.00002 -0.00083 -0.00013 -0.00095 -3.06260 D57 -1.09259 0.00002 0.00019 -0.00051 -0.00033 -1.09292 D58 3.08160 -0.00001 -0.00032 -0.00030 -0.00062 3.08097 D59 0.99948 0.00002 0.00006 -0.00046 -0.00040 0.99908 D60 -3.12013 -0.00002 -0.00104 -0.00015 -0.00119 -3.12132 D61 1.05406 -0.00004 -0.00155 0.00006 -0.00149 1.05257 D62 -1.02806 -0.00001 -0.00117 -0.00010 -0.00126 -1.02932 D63 1.92592 -0.00003 -0.00327 0.00073 -0.00254 1.92338 D64 -1.25675 -0.00005 -0.00291 0.00042 -0.00249 -1.25924 D65 -2.15378 -0.00002 -0.00366 0.00072 -0.00294 -2.15672 D66 0.94673 -0.00004 -0.00330 0.00041 -0.00290 0.94384 D67 -0.11063 0.00002 -0.00233 0.00022 -0.00211 -0.11274 D68 2.98989 0.00000 -0.00197 -0.00009 -0.00206 2.98782 D69 0.00509 0.00002 0.00011 0.00011 0.00022 0.00531 D70 -3.13709 0.00001 0.00056 -0.00010 0.00046 -3.13662 D71 3.13852 0.00002 -0.00037 0.00020 -0.00018 3.13834 D72 -0.00366 0.00002 0.00008 -0.00001 0.00007 -0.00359 D73 3.13666 -0.00000 -0.00031 0.00008 -0.00024 3.13642 D74 0.00406 0.00000 -0.00034 0.00016 -0.00018 0.00388 D75 0.00302 -0.00001 0.00015 -0.00000 0.00015 0.00317 D76 -3.12958 -0.00000 0.00013 0.00008 0.00021 -3.12938 D77 -3.14019 -0.00002 0.00025 -0.00019 0.00006 -3.14013 D78 0.00161 -0.00001 0.00034 -0.00022 0.00012 0.00173 D79 0.00197 -0.00002 -0.00019 0.00001 -0.00018 0.00179 D80 -3.13941 -0.00001 -0.00010 -0.00001 -0.00011 -3.13953 D81 -0.00081 -0.00001 -0.00026 0.00002 -0.00024 -0.00104 D82 -3.14050 0.00001 0.00008 -0.00001 0.00007 -3.14044 D83 3.13171 -0.00001 -0.00023 -0.00006 -0.00030 3.13142 D84 -0.00798 0.00000 0.00010 -0.00009 0.00001 -0.00797 D85 -0.00273 0.00006 0.00085 -0.00048 0.00036 -0.00236 D86 3.13044 -0.00000 -0.00120 -0.00112 -0.00232 3.12811 D87 -3.13718 0.00004 0.00058 0.00089 0.00147 -3.13571 D88 -0.00402 -0.00001 -0.00146 0.00025 -0.00122 -0.00524 D89 3.09275 -0.00002 -0.01366 -0.00664 -0.02030 3.07246 D90 -0.04834 -0.00004 -0.01397 -0.00709 -0.02105 -0.06940 D91 -0.05630 -0.00000 -0.01338 -0.00807 -0.02145 -0.07775 D92 3.08579 -0.00003 -0.01369 -0.00852 -0.02221 3.06358 D93 -3.14097 -0.00001 -0.00017 -0.00002 -0.00018 -3.14115 D94 0.00052 0.00000 0.00008 0.00000 0.00008 0.00061 D95 0.00042 -0.00002 -0.00026 0.00001 -0.00025 0.00017 D96 -3.14128 -0.00000 -0.00001 0.00003 0.00002 -3.14126 D97 3.14042 0.00002 0.00038 0.00000 0.00038 3.14080 D98 -0.00107 0.00001 0.00013 -0.00002 0.00012 -0.00095 D99 -0.00305 0.00001 0.00006 0.00003 0.00008 -0.00297 D100 3.13864 -0.00001 -0.00019 0.00001 -0.00018 3.13846 D101 3.13856 -0.00001 -0.00087 -0.00052 -0.00139 3.13717 D102 -0.00537 -0.00003 -0.00208 -0.00085 -0.00293 -0.00831 D103 -0.00352 0.00001 -0.00057 -0.00008 -0.00065 -0.00417 D104 3.13573 -0.00000 -0.00177 -0.00041 -0.00219 3.13354 D105 -3.13876 0.00002 0.00075 0.00056 0.00131 -3.13745 D106 0.00101 0.00002 0.00034 0.00079 0.00113 0.00213 D107 0.00332 -0.00001 0.00045 0.00012 0.00057 0.00389 D108 -3.14010 -0.00000 0.00004 0.00035 0.00039 -3.13971 D109 0.00164 -0.00001 0.00028 -0.00003 0.00025 0.00189 D110 3.14146 -0.00001 -0.00009 -0.00021 -0.00030 3.14116 D111 -3.13766 0.00000 0.00146 0.00030 0.00176 -3.13590 D112 0.00216 0.00001 0.00109 0.00012 0.00121 0.00337 D113 -0.00123 0.00000 -0.00005 -0.00005 -0.00011 -0.00134 D114 3.14045 -0.00000 -0.00028 -0.00013 -0.00041 3.14004 D115 -3.14099 -0.00000 0.00037 -0.00029 0.00008 -3.14091 D116 0.00070 -0.00001 0.00014 -0.00037 -0.00023 0.00047 D117 0.00053 0.00001 0.00013 0.00010 0.00023 0.00076 D118 3.14065 0.00001 -0.00002 0.00011 0.00009 3.14075 D119 -3.13929 0.00000 0.00050 0.00028 0.00078 -3.13852 D120 0.00083 0.00001 0.00035 0.00029 0.00064 0.00147 D121 -0.00073 -0.00000 -0.00024 -0.00006 -0.00030 -0.00103 D122 -3.14085 -0.00001 -0.00010 -0.00007 -0.00017 -3.14102 D123 3.14077 0.00001 -0.00001 0.00002 0.00001 3.14078 D124 0.00065 0.00000 0.00013 0.00001 0.00014 0.00079 Item Value Threshold Converged? Maximum Force 0.000360 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.097310 0.001800 NO RMS Displacement 0.014550 0.001200 NO Predicted change in Energy=-3.202763D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752180 -1.740849 2.530111 2 9 0 -3.579500 -1.175840 1.735410 3 9 0 -7.063351 -1.178758 -1.407468 4 8 0 -0.922022 0.319529 -1.298870 5 7 0 -2.143147 2.072742 0.739620 6 7 0 1.561256 -1.010475 0.204560 7 7 0 -1.834498 2.810900 -0.361386 8 7 0 -3.443585 3.835451 0.839215 9 7 0 8.723674 0.895199 -1.618289 10 6 0 -1.590003 -0.198534 -0.159260 11 6 0 -0.888557 -1.554996 0.215130 12 6 0 -1.453749 0.814412 1.011075 13 6 0 -3.076046 -0.463141 -0.483402 14 6 0 -0.814928 -2.509746 -0.989811 15 6 0 0.483665 -1.378874 0.825901 16 6 0 -3.992767 -0.934802 0.457098 17 6 0 -3.579502 -0.245779 -1.770788 18 6 0 2.667899 -0.973047 1.034238 19 6 0 -5.327806 -1.183309 0.183390 20 6 0 -4.912640 -0.479575 -2.100054 21 6 0 -3.103887 2.702328 1.439402 22 6 0 2.414263 -1.340500 2.332417 23 6 0 -5.760263 -0.944805 -1.109936 24 6 0 3.972633 -0.569711 0.480064 25 6 0 -2.643381 3.853580 -0.258263 26 6 0 5.109571 -0.435988 1.295986 27 6 0 4.101784 -0.308920 -0.894214 28 6 0 6.332095 -0.061122 0.762340 29 6 0 5.320458 0.067358 -1.439754 30 6 0 6.447381 0.193774 -0.613975 31 6 0 7.704660 0.581387 -1.168842 32 1 0 -1.513791 -2.020368 0.978820 33 1 0 -0.396857 1.033853 1.164243 34 1 0 -1.867838 0.413119 1.933211 35 1 0 -0.182178 -2.096392 -1.774130 36 1 0 -1.809953 -2.691450 -1.399886 37 1 0 -0.396523 -3.467856 -0.674595 38 1 0 -1.102791 1.275993 -1.348956 39 1 0 -2.900905 0.108770 -2.534231 40 1 0 -5.996252 -1.547304 0.952056 41 1 0 -5.284152 -0.306734 -3.101719 42 1 0 -3.513573 2.311716 2.357938 43 1 0 3.093465 -1.407797 3.166938 44 1 0 -2.650967 4.644332 -0.992805 45 1 0 5.046504 -0.621422 2.360733 46 1 0 3.234098 -0.406561 -1.532197 47 1 0 7.197711 0.037581 1.405107 48 1 0 5.403713 0.263448 -2.501395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440072 0.000000 3 F 8.769436 4.692005 0.000000 4 O 4.659314 4.301763 6.322387 0.000000 5 N 5.111972 3.688901 6.276198 2.953023 0.000000 6 N 2.568314 5.366397 8.775580 3.193100 4.849239 7 N 5.980809 4.830702 6.659772 2.813967 1.361013 8 N 7.180439 5.092610 6.579709 4.826115 2.192761 9 N 9.364972 12.919156 15.924067 9.668138 11.181867 10 C 3.885521 2.915990 5.698807 1.418907 2.504526 11 C 2.843535 3.113870 6.395504 2.409805 3.874219 12 C 3.701750 3.000763 6.425708 2.421464 1.460258 13 C 5.036776 2.384225 4.155071 2.432566 2.965938 14 C 3.928980 4.104752 6.402247 2.848120 5.074869 15 C 1.762799 4.168661 7.873083 3.061891 4.338345 16 C 5.240383 1.364906 3.600640 3.753165 3.542067 17 C 6.284619 3.627456 3.624867 2.757622 3.706860 18 C 2.548948 6.289893 10.035013 4.472324 5.701736 19 C 6.540961 2.337818 2.354351 4.885340 4.588389 20 C 7.424246 4.119809 2.365183 4.147950 4.716796 21 C 5.983370 3.918420 6.232564 4.235138 1.345025 22 C 1.721012 6.025672 10.190097 5.203147 5.912463 23 C 7.503035 3.592366 1.356945 5.004279 5.060630 24 C 3.993192 7.679713 11.212790 5.283276 6.667285 25 C 7.113544 5.490548 6.795678 4.066381 2.101758 26 C 4.713023 8.731577 12.491614 6.609403 7.694491 27 C 4.999627 8.165084 11.210722 5.079107 6.880472 28 C 6.089495 10.021436 13.615989 7.550874 8.739773 29 C 6.316535 9.530816 12.446389 6.249160 8.029735 30 C 6.786999 10.389119 13.603432 7.402229 8.897185 31 C 8.210482 11.783666 14.874448 8.631635 10.141285 32 H 2.760301 2.356440 6.099205 3.318611 4.148115 33 H 3.299221 3.916400 7.480073 2.617820 2.075843 34 H 3.443888 2.343865 6.378681 3.368927 2.062717 35 H 4.418815 4.970521 6.951765 2.570976 5.248431 36 H 4.786757 3.906206 5.466853 3.140800 5.233167 37 H 3.817357 4.603564 7.086866 3.874294 5.979041 38 H 5.252562 4.653910 6.446511 0.974684 2.465624 39 H 6.512579 4.510050 4.500365 2.342331 3.892234 40 H 6.933185 2.567552 2.615699 5.856581 5.291152 41 H 8.379231 5.201827 2.607002 4.761371 5.503064 42 H 5.886389 3.543294 6.242004 4.904812 2.134040 43 H 2.449099 6.828729 11.141749 6.249098 6.740039 44 H 8.047539 6.494592 7.317750 4.667638 3.142014 45 H 4.441061 8.666392 12.694824 7.064091 7.847140 46 H 4.943945 7.595667 10.327116 4.225516 6.342150 47 H 6.780363 10.850335 14.586568 8.562771 9.583130 48 H 7.139329 10.035944 12.597791 6.439266 8.410281 6 7 8 9 10 6 N 0.000000 7 N 5.143379 0.000000 8 N 6.995300 2.253954 0.000000 9 N 7.632470 10.803921 12.756434 0.000000 10 C 3.274454 3.026107 4.550358 10.473631 0.000000 11 C 2.509621 4.504245 5.997881 10.087610 1.572318 12 C 3.615375 2.452465 3.621555 10.511899 1.553805 13 C 4.719898 3.503666 4.512460 11.931741 1.543829 14 C 3.052964 5.453780 7.107510 10.147590 2.575317 15 C 1.297299 4.933328 6.527837 8.890626 2.581442 16 C 5.560277 4.399810 4.816942 13.013993 2.587521 17 C 5.560050 3.791403 4.846341 12.356910 2.560734 18 C 1.383627 6.044634 7.778813 6.870128 4.489325 19 C 6.891263 5.334200 5.400772 14.318182 3.880511 20 C 6.892346 4.829612 5.423732 13.713904 3.858184 21 C 6.088785 2.205895 1.326494 12.349348 3.641781 22 C 2.316099 6.522474 7.958298 7.772715 4.852493 23 C 7.438875 5.484275 5.658359 14.609191 4.341863 24 C 2.466762 6.771952 8.633350 5.396428 5.611544 25 C 6.446100 1.323673 1.358349 11.824197 4.187963 26 C 3.756566 7.842784 9.571328 4.829782 6.859914 27 C 2.855480 6.727304 8.781411 4.830741 5.740103 28 C 4.896253 8.729519 10.523931 3.507363 7.976708 29 C 4.242298 7.738430 9.808195 3.507004 7.033124 30 C 5.098473 8.689226 10.639773 2.584987 8.059789 31 C 6.493201 9.829458 11.785779 1.157096 9.381806 32 H 3.327954 5.023958 6.167188 10.956788 2.149445 33 H 2.989060 2.748135 4.151764 9.536551 2.166573 34 H 4.095551 3.318981 3.923285 11.181488 2.197668 35 H 2.852016 5.367264 7.256246 9.396175 2.862104 36 H 4.094506 5.599548 7.091034 11.129648 2.793234 37 H 3.262597 6.448926 8.056953 10.154054 3.518299 38 H 3.839074 1.966374 4.101004 9.837528 1.956267 39 H 5.353931 3.627669 5.055965 11.687098 2.730089 40 H 7.613335 6.167599 5.958430 15.140962 4.740173 41 H 7.634550 5.397146 6.006359 14.137341 4.724036 42 H 6.436449 3.234687 2.152484 12.944772 4.042000 43 H 3.358751 7.384530 8.697297 7.739602 5.870330 44 H 7.152157 2.103993 2.153794 11.992902 5.027305 45 H 4.116721 8.157141 9.708777 5.626219 7.111429 46 H 2.485848 6.116659 8.258918 5.642467 5.019978 47 H 5.857419 9.612106 11.312880 3.493564 8.928993 48 H 4.869245 7.966231 10.109083 3.493012 7.389931 11 12 13 14 15 11 C 0.000000 12 C 2.562629 0.000000 13 C 2.542677 2.549010 0.000000 14 C 1.539108 3.932132 3.091552 0.000000 15 C 1.512300 2.932297 3.901843 2.502404 0.000000 16 C 3.174793 3.132612 1.395486 3.830490 4.513497 17 C 3.591533 3.658086 1.399313 3.657641 4.953385 18 C 3.695670 4.492608 5.962897 4.311416 2.231362 19 C 4.454896 4.436696 2.456355 4.847876 5.850150 20 C 4.765486 4.828815 2.446817 4.705898 6.204035 21 C 4.952912 2.543747 3.703801 6.189194 5.468374 22 C 3.929062 4.620726 6.232342 4.778286 2.449137 23 C 5.085436 5.112690 2.798136 5.188430 6.551528 24 C 4.967106 5.625246 7.115019 5.370755 3.598228 25 C 5.705805 3.501855 4.344188 6.661105 6.191316 26 C 6.196609 6.687439 8.376830 6.680197 4.744368 27 C 5.261830 5.979628 7.191230 5.387656 4.146611 28 C 7.393843 7.838864 9.498769 7.755368 5.995385 29 C 6.627408 7.242550 8.467427 6.669848 5.533475 30 C 7.586935 8.090354 9.546949 7.758312 6.333433 31 C 8.962303 9.417154 10.852856 9.064796 7.743667 32 H 1.091197 2.835600 2.646448 2.145555 2.103504 33 H 2.800844 1.090245 3.483357 4.167953 2.590569 34 H 2.790030 1.087584 2.840354 4.265655 3.157046 35 H 2.179274 4.224576 3.564823 1.089215 2.778190 36 H 2.179168 4.269740 2.721818 1.091445 3.455093 37 H 2.166273 4.721973 4.030472 1.091970 2.718467 38 H 3.241413 2.430221 2.769026 3.813616 3.780894 39 H 3.791656 3.893763 2.136272 3.686891 4.995887 40 H 5.160588 5.120110 3.429804 5.616339 6.483333 41 H 5.646319 5.730972 3.428671 5.411782 7.059986 42 H 5.141381 2.880770 3.995556 6.460387 5.652035 43 H 4.958964 5.501191 7.230506 5.811057 3.506044 44 H 6.557200 4.485215 5.150385 7.385925 7.029411 45 H 6.379664 6.792384 8.607553 7.010585 4.873288 46 H 4.622590 5.471281 6.396960 4.594800 3.751120 47 H 8.327069 8.695199 10.457881 8.742248 6.886236 48 H 7.090762 7.724364 8.746802 6.974739 6.162385 16 17 18 19 20 16 C 0.000000 17 C 2.368337 0.000000 18 C 6.685733 6.886734 0.000000 19 C 1.385280 2.784662 8.043597 0.000000 20 C 2.755436 1.392959 8.217778 2.425227 0.000000 21 C 3.870884 4.384389 6.854637 4.649899 5.091546 22 C 6.688157 7.345742 1.372815 8.036334 8.606480 23 C 2.362147 2.383502 8.696677 1.384412 1.383921 24 C 7.973796 7.887078 1.473812 9.325379 9.252741 25 C 5.026052 4.468647 7.292227 5.724636 5.226660 26 C 9.154513 9.216359 2.513704 10.523080 10.582046 27 C 8.230403 7.731398 2.493195 9.531157 9.096319 28 C 10.366256 10.231842 3.785746 11.728077 11.610877 29 C 9.557120 8.911618 3.773480 10.843629 10.268955 30 C 10.555452 10.102960 4.285156 11.882221 11.476580 31 C 11.906818 11.330439 5.713037 13.220736 12.696025 32 H 2.756078 3.869970 4.311205 3.984982 4.837942 33 H 4.160075 4.514542 3.665690 5.494737 5.773941 34 H 2.917383 4.133225 4.827268 4.193070 5.131759 35 H 4.565989 3.868668 4.155932 5.580600 5.009750 36 H 3.361380 3.041410 5.378571 4.142045 3.874183 37 H 4.542032 4.659911 4.305214 5.502076 5.599738 38 H 4.062193 2.937317 4.995587 5.123183 4.261586 39 H 3.351009 1.081224 6.701931 3.865849 2.140499 40 H 2.152695 3.866333 8.683550 1.081739 3.410225 41 H 3.837620 2.163545 8.988061 3.400329 1.082233 42 H 3.792452 4.857108 7.124075 4.498366 5.442645 43 H 7.601423 8.382118 2.217774 8.936988 9.628110 44 H 5.918563 5.037919 7.997136 6.519993 5.709255 45 H 9.242859 9.571758 2.746086 10.615217 10.913445 46 H 7.514248 6.819672 2.688509 8.766572 8.166831 47 H 11.272580 11.238991 4.655976 12.644040 12.618011 48 H 9.923826 9.027250 4.638351 11.156464 10.350860 21 22 23 24 25 21 C 0.000000 22 C 6.898689 0.000000 23 C 5.182378 8.878584 0.000000 24 C 7.855170 2.540442 9.869045 0.000000 25 C 2.102264 7.698692 5.784877 7.992638 0.000000 26 C 8.793776 3.026057 11.144535 1.405788 8.995796 27 C 8.150771 3.784578 9.884880 1.404753 7.951609 28 C 9.855599 4.410370 12.268310 2.430104 9.845085 29 C 9.284514 4.965613 11.131740 2.430677 8.896861 30 C 10.086422 5.225061 12.270652 2.811442 9.806256 31 C 11.319276 6.628783 13.551268 4.239332 10.891205 32 H 5.004438 4.209995 4.853067 5.696843 6.108160 33 H 3.191791 3.860645 6.152487 4.704462 3.875726 34 H 2.648045 4.644452 5.124029 6.098253 4.152204 35 H 6.472317 4.916971 5.734312 4.967353 6.614949 36 H 6.231265 5.796478 4.328947 6.440054 6.695919 37 H 7.061867 4.633388 5.943485 5.368613 7.669754 38 H 3.716686 5.724352 5.165377 5.701917 3.194837 39 H 4.749474 7.350896 3.363713 7.536036 4.389756 40 H 5.163590 8.525546 2.161136 10.027818 6.471180 41 H 5.867691 9.479669 2.144998 9.929069 5.689213 42 H 1.078948 6.962656 5.261054 8.238466 3.158969 43 H 7.634440 1.078085 9.843501 2.948664 8.504439 44 H 3.145178 8.516565 6.396866 8.557316 1.079304 45 H 8.850143 2.728839 11.355013 2.166285 9.274649 46 H 7.659350 4.059510 9.020340 2.149708 7.369971 47 H 10.640722 5.063634 13.236299 3.409639 10.685305 48 H 9.687996 5.905523 11.315051 3.410460 9.092657 26 27 28 29 30 26 C 0.000000 27 C 2.414282 0.000000 28 C 1.385592 2.789241 0.000000 29 C 2.789642 1.387215 2.426754 0.000000 30 C 2.415426 2.415173 1.404459 1.402800 0.000000 31 C 3.720875 3.721395 2.454836 2.453984 1.427891 32 H 6.817609 6.162142 8.089712 7.544207 8.415443 33 H 5.700750 5.126213 6.829297 6.356305 7.121193 34 H 7.057710 6.644701 8.296671 7.947832 8.699375 35 H 6.339177 4.724578 7.280918 5.922215 7.109281 36 H 7.761099 6.393809 8.825350 7.645612 8.782126 37 H 6.587298 5.501080 7.677560 6.765137 7.762102 38 H 6.965633 5.459518 7.843658 6.536602 7.662668 39 H 8.895789 7.204289 9.805332 8.293998 9.543849 40 H 11.166585 10.339857 12.419053 11.678862 12.662062 41 H 11.286541 9.642038 12.244529 10.740570 12.002844 42 H 9.112422 8.685499 10.252487 9.874195 10.608419 43 H 2.917115 4.326337 4.252570 5.325147 5.301800 44 H 9.553752 8.375206 10.291610 9.202830 10.135626 45 H 1.082613 3.403650 2.126392 3.872102 3.387608 46 H 3.393654 1.081404 3.870635 2.141505 3.395397 47 H 2.143946 3.871912 1.082673 3.408548 2.159649 48 H 3.872445 2.146079 3.408696 1.082804 2.157882 31 32 33 34 35 31 C 0.000000 32 H 9.816385 0.000000 33 H 8.442902 3.257329 0.000000 34 H 10.063983 2.637816 1.772119 0.000000 35 H 8.350993 3.059036 4.298670 4.783667 0.000000 36 H 10.064427 2.489237 4.738088 4.555352 1.773078 37 H 9.070271 2.465216 4.862789 4.901773 1.770828 38 H 8.836634 4.056286 2.621668 3.478859 3.521545 39 H 10.703535 4.335763 4.561222 4.595421 3.582175 40 H 14.026565 4.507434 6.169329 4.674370 6.444924 41 H 13.161839 5.814032 6.624293 6.126982 5.567361 42 H 11.886167 4.966694 3.573760 2.548236 6.899536 43 H 6.634679 5.137111 4.706888 5.427001 5.968094 44 H 11.125534 7.042635 4.771732 5.203655 7.220994 45 H 4.579350 6.848664 5.813923 7.004368 6.827279 46 H 4.592819 5.608211 4.746517 6.221791 3.819032 47 H 2.679167 8.961426 7.663423 9.088680 8.314094 48 H 2.677898 8.073387 6.904857 8.518426 6.107368 36 37 38 39 40 36 H 0.000000 37 H 1.768230 0.000000 38 H 4.030295 4.843313 0.000000 39 H 3.212188 4.745780 2.449592 0.000000 40 H 4.936172 6.139338 6.100133 4.947520 0.000000 41 H 4.544576 6.306548 4.802186 2.484865 4.298743 42 H 6.485000 7.232959 4.541547 5.400153 4.799191 43 H 6.822547 5.584016 6.723435 8.410456 9.356715 44 H 7.395047 8.425638 3.724165 4.796852 7.301355 45 H 8.089392 6.851419 7.428041 9.362434 11.170680 46 H 5.539014 4.825808 4.655445 6.237620 9.626639 47 H 9.821080 8.618912 8.832715 10.839996 13.296533 48 H 7.872847 7.134604 6.684905 8.306123 12.048417 41 42 43 44 45 41 H 0.000000 42 H 6.308651 0.000000 43 H 10.521068 7.625104 0.000000 44 H 5.991181 4.172848 9.323638 0.000000 45 H 11.690161 9.048659 2.254487 9.910875 0.000000 46 H 8.662215 8.249439 4.806675 7.774089 4.299522 47 H 13.275050 10.991415 4.694466 11.134119 2.444423 48 H 10.719886 10.359851 6.345101 9.292247 4.954885 46 47 48 46 H 0.000000 47 H 4.953306 0.000000 48 H 2.468904 4.304672 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2697477 0.0614755 0.0587043 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 3072.3213188521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.04D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.59D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-24775.chk" B after Tr= -0.000147 -0.000354 -0.000050 Rot= 1.000000 -0.000343 -0.000013 0.000094 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= 42593472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1148. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2121 111. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1148. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1643 723. Error on total polarization charges = 0.02259 SCF Done: E(RB3LYP) = -1795.82581179 A.U. after 11 cycles NFock= 11 Conv=0.10D-07 -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 -0.000146270 -0.000016128 -0.000188432 2 9 -0.000023166 0.000042076 -0.000120016 3 9 -0.000139480 -0.000042093 -0.000028277 4 8 0.000108234 0.000026855 -0.000165813 5 7 0.000042073 -0.000232249 0.000200040 6 7 0.000241375 0.000067582 -0.000152480 7 7 0.000225895 0.000016809 -0.000076999 8 7 -0.000050775 -0.000014121 -0.000119018 9 7 -0.000031899 0.000000376 0.000009329 10 6 -0.000072252 0.000011988 0.000187649 11 6 -0.000042011 -0.000028995 -0.000035272 12 6 -0.000113595 0.000027678 -0.000049702 13 6 -0.000074098 0.000036536 -0.000223618 14 6 0.000023894 -0.000041246 -0.000095253 15 6 -0.000043298 -0.000080395 0.000393215 16 6 -0.000097108 -0.000074148 0.000258693 17 6 0.000028279 -0.000011610 0.000033575 18 6 -0.000369438 -0.000093692 -0.000082452 19 6 0.000127300 -0.000031055 0.000135860 20 6 -0.000131041 -0.000030253 0.000031766 21 6 -0.000020451 0.000054465 -0.000078017 22 6 0.000187327 0.000056982 0.000143294 23 6 0.000258341 0.000130741 -0.000146150 24 6 0.000195280 0.000075450 0.000013212 25 6 -0.000188515 0.000054079 0.000215409 26 6 0.000079083 -0.000037032 0.000115624 27 6 -0.000027564 -0.000021223 -0.000126177 28 6 0.000042563 0.000002089 0.000059972 29 6 -0.000036297 0.000005922 -0.000010125 30 6 -0.000087148 -0.000007964 -0.000007819 31 6 0.000014239 -0.000025047 0.000020837 32 1 0.000002184 0.000053067 -0.000021799 33 1 -0.000005197 -0.000036821 -0.000082250 34 1 0.000037730 0.000048002 0.000034871 35 1 0.000004675 0.000013103 -0.000005130 36 1 0.000041818 0.000002908 0.000027253 37 1 -0.000023156 0.000037885 0.000028941 38 1 0.000010004 -0.000039742 0.000015164 39 1 0.000028969 0.000005292 0.000037032 40 1 -0.000020292 0.000000513 -0.000013672 41 1 -0.000016798 -0.000003831 -0.000010214 42 1 0.000032721 0.000070521 0.000004994 43 1 0.000114732 0.000013823 -0.000018425 44 1 0.000010625 -0.000018977 -0.000000169 45 1 -0.000134681 0.000001139 -0.000064577 46 1 0.000017663 0.000022647 -0.000012980 47 1 0.000032648 0.000013293 -0.000001536 48 1 -0.000013123 -0.000005202 -0.000030358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000393215 RMS 0.000098765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000213643 RMS 0.000056127 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -4.51D-06 DEPred=-3.20D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 4.66D-02 DXNew= 1.0647D+00 1.3979D-01 Trust test= 1.41D+00 RLast= 4.66D-02 DXMaxT set to 6.33D-01 ITU= 1 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00010 0.00239 0.00324 0.00390 0.00677 Eigenvalues --- 0.00887 0.00901 0.01237 0.01444 0.01488 Eigenvalues --- 0.01667 0.01762 0.01782 0.02032 0.02048 Eigenvalues --- 0.02059 0.02103 0.02113 0.02130 0.02144 Eigenvalues --- 0.02154 0.02156 0.02162 0.02190 0.02196 Eigenvalues --- 0.02228 0.02239 0.02280 0.02284 0.02300 Eigenvalues --- 0.02396 0.02471 0.02558 0.02912 0.03537 Eigenvalues --- 0.03858 0.04671 0.04820 0.04972 0.05377 Eigenvalues --- 0.05435 0.05513 0.05638 0.05973 0.06343 Eigenvalues --- 0.07045 0.07576 0.09067 0.09371 0.12386 Eigenvalues --- 0.13889 0.15508 0.15902 0.15989 0.16000 Eigenvalues --- 0.16000 0.16003 0.16006 0.16007 0.16018 Eigenvalues --- 0.16023 0.16169 0.16204 0.16850 0.17030 Eigenvalues --- 0.17706 0.18637 0.19001 0.21513 0.22064 Eigenvalues --- 0.22368 0.22513 0.23540 0.23673 0.23943 Eigenvalues --- 0.24178 0.24330 0.24834 0.24950 0.25002 Eigenvalues --- 0.25046 0.25285 0.25775 0.25900 0.26633 Eigenvalues --- 0.27034 0.27530 0.28600 0.29597 0.30781 Eigenvalues --- 0.30875 0.31643 0.33093 0.34427 0.34598 Eigenvalues --- 0.34811 0.34887 0.35005 0.35232 0.35452 Eigenvalues --- 0.35471 0.35532 0.35633 0.35711 0.35782 Eigenvalues --- 0.35831 0.35867 0.36073 0.36135 0.36450 Eigenvalues --- 0.37058 0.38784 0.40996 0.41680 0.42032 Eigenvalues --- 0.42731 0.43349 0.44258 0.44918 0.45469 Eigenvalues --- 0.45983 0.46626 0.46969 0.47341 0.47468 Eigenvalues --- 0.47824 0.48334 0.49265 0.49924 0.50928 Eigenvalues --- 0.51819 0.52966 0.54279 0.57005 0.62069 Eigenvalues --- 0.63685 0.79796 1.29127 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 RFO step: Lambda=-5.94855475D-06. DidBck=T Rises=F RFO-DIIS coefs: -0.86815 1.61048 0.25767 Iteration 1 RMS(Cart)= 0.00286307 RMS(Int)= 0.00001550 Iteration 2 RMS(Cart)= 0.00000477 RMS(Int)= 0.00001519 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33121 -0.00012 0.00127 -0.00077 0.00051 3.33171 R2 3.25224 0.00015 0.00083 -0.00125 -0.00042 3.25182 R3 2.57930 -0.00013 0.00017 0.00006 0.00023 2.57953 R4 2.56425 0.00015 -0.00251 0.00223 -0.00027 2.56398 R5 2.68135 0.00017 -0.00095 0.00059 -0.00036 2.68099 R6 1.84189 -0.00004 -0.00021 0.00025 0.00003 1.84192 R7 2.57194 0.00008 -0.00047 0.00032 -0.00016 2.57178 R8 2.75949 -0.00011 -0.00063 0.00079 0.00016 2.75964 R9 2.54173 0.00007 0.00152 -0.00139 0.00011 2.54184 R10 2.45154 0.00017 -0.00047 0.00011 -0.00035 2.45119 R11 2.61468 -0.00017 -0.00017 0.00054 0.00037 2.61504 R12 2.50138 0.00014 0.00034 -0.00044 -0.00009 2.50129 R13 2.50671 -0.00003 -0.00105 0.00094 -0.00010 2.50661 R14 2.56691 -0.00014 -0.00035 0.00049 0.00015 2.56706 R15 2.18659 -0.00003 0.00018 -0.00020 -0.00002 2.18657 R16 2.97125 0.00000 0.00152 -0.00129 0.00024 2.97149 R17 2.93627 0.00001 0.00013 -0.00028 -0.00015 2.93611 R18 2.91741 0.00006 0.00049 -0.00059 -0.00010 2.91731 R19 2.90849 0.00003 -0.00003 -0.00004 -0.00006 2.90843 R20 2.85783 0.00006 0.00025 -0.00030 -0.00006 2.85778 R21 2.06206 -0.00004 -0.00043 0.00047 0.00004 2.06210 R22 2.06026 -0.00002 0.00008 -0.00011 -0.00003 2.06023 R23 2.05524 -0.00000 -0.00023 0.00026 0.00003 2.05527 R24 2.63709 0.00010 0.00007 -0.00016 -0.00009 2.63700 R25 2.64432 -0.00006 0.00015 -0.00005 0.00010 2.64441 R26 2.05832 0.00001 -0.00008 0.00007 -0.00001 2.05831 R27 2.06253 -0.00005 -0.00041 0.00053 0.00011 2.06265 R28 2.06352 -0.00003 -0.00013 0.00017 0.00004 2.06356 R29 2.61780 -0.00010 -0.00094 0.00104 0.00010 2.61790 R30 2.63231 0.00003 -0.00042 0.00035 -0.00008 2.63223 R31 2.04322 -0.00001 -0.00001 0.00005 0.00004 2.04326 R32 2.59424 0.00002 -0.00010 -0.00003 -0.00014 2.59410 R33 2.78510 0.00006 0.00097 -0.00134 -0.00037 2.78473 R34 2.61616 0.00013 0.00124 -0.00135 -0.00010 2.61606 R35 2.04419 0.00000 0.00013 -0.00013 0.00000 2.04419 R36 2.61523 -0.00012 0.00026 -0.00010 0.00016 2.61539 R37 2.04512 0.00001 0.00025 -0.00026 -0.00001 2.04511 R38 2.03892 -0.00003 -0.00015 0.00019 0.00004 2.03895 R39 2.03729 0.00006 -0.00028 0.00020 -0.00008 2.03721 R40 2.65655 -0.00004 0.00023 -0.00027 -0.00004 2.65651 R41 2.65460 0.00008 0.00080 -0.00080 0.00000 2.65460 R42 2.03959 -0.00001 -0.00010 0.00010 0.00000 2.03959 R43 2.61839 -0.00002 -0.00011 0.00006 -0.00005 2.61834 R44 2.04584 -0.00006 -0.00042 0.00070 0.00028 2.04612 R45 2.62146 -0.00007 -0.00043 0.00045 0.00002 2.62148 R46 2.04356 -0.00001 -0.00028 0.00021 -0.00006 2.04349 R47 2.65404 0.00005 0.00047 -0.00043 0.00004 2.65408 R48 2.04596 0.00003 -0.00008 0.00008 -0.00000 2.04595 R49 2.65091 0.00005 0.00001 -0.00010 -0.00008 2.65082 R50 2.04620 0.00003 0.00005 -0.00005 -0.00000 2.04620 R51 2.69832 -0.00003 -0.00041 0.00042 0.00000 2.69832 A1 1.55908 0.00000 -0.00050 0.00043 -0.00008 1.55901 A2 1.88836 -0.00002 -0.00196 0.00210 0.00014 1.88850 A3 2.10677 -0.00002 0.00122 -0.00127 0.00008 2.10685 A4 1.90604 -0.00007 -0.00043 0.00049 0.00014 1.90618 A5 2.27033 0.00009 -0.00122 0.00086 -0.00023 2.27010 A6 1.96583 -0.00010 0.00033 -0.00013 0.00021 1.96604 A7 1.79838 -0.00006 0.00012 -0.00015 -0.00005 1.79832 A8 1.79887 -0.00003 0.00034 -0.00034 0.00001 1.79889 A9 1.87152 -0.00004 -0.00056 0.00092 0.00036 1.87188 A10 1.90248 0.00006 -0.00105 0.00059 -0.00046 1.90203 A11 1.92527 -0.00001 0.00125 -0.00137 -0.00012 1.92515 A12 1.92191 -0.00004 -0.00055 0.00134 0.00079 1.92270 A13 1.90874 0.00005 -0.00041 0.00013 -0.00028 1.90846 A14 1.93295 -0.00001 0.00125 -0.00151 -0.00027 1.93268 A15 1.94990 0.00004 0.00091 -0.00128 -0.00036 1.94954 A16 1.98285 0.00001 -0.00111 0.00153 0.00042 1.98328 A17 1.85350 -0.00004 -0.00156 0.00161 0.00005 1.85356 A18 1.92305 -0.00007 -0.00086 0.00118 0.00032 1.92337 A19 1.88680 0.00003 0.00166 -0.00194 -0.00028 1.88651 A20 1.86181 0.00003 0.00110 -0.00130 -0.00019 1.86162 A21 1.96097 0.00005 -0.00071 0.00011 -0.00060 1.96037 A22 1.88634 0.00003 0.00135 -0.00151 -0.00014 1.88620 A23 1.87111 -0.00005 -0.00043 0.00076 0.00032 1.87143 A24 1.89868 -0.00007 -0.00185 0.00208 0.00023 1.89891 A25 1.94410 0.00003 0.00110 -0.00114 -0.00005 1.94406 A26 1.90101 0.00001 0.00063 -0.00037 0.00026 1.90127 A27 2.15167 -0.00005 0.00048 -0.00032 0.00017 2.15184 A28 2.10931 -0.00001 -0.00042 0.00040 -0.00002 2.10929 A29 2.02217 0.00007 -0.00007 -0.00008 -0.00015 2.02202 A30 1.93490 0.00000 -0.00018 0.00008 -0.00010 1.93480 A31 1.93243 0.00000 0.00028 -0.00036 -0.00008 1.93235 A32 1.91412 -0.00006 -0.00122 0.00140 0.00019 1.91431 A33 1.89889 0.00001 0.00062 -0.00069 -0.00007 1.89882 A34 1.89468 0.00003 0.00056 -0.00053 0.00003 1.89471 A35 1.88778 0.00002 -0.00004 0.00008 0.00004 1.88781 A36 1.97666 0.00005 -0.00004 -0.00011 -0.00014 1.97653 A37 2.09988 0.00013 0.00167 -0.00214 -0.00047 2.09941 A38 2.20600 -0.00018 -0.00161 0.00225 0.00064 2.20664 A39 2.08517 0.00001 0.00002 0.00008 0.00009 2.08526 A40 2.03216 0.00006 0.00009 -0.00033 -0.00024 2.03192 A41 2.16586 -0.00007 -0.00011 0.00025 0.00014 2.16600 A42 2.13618 -0.00000 0.00014 -0.00013 0.00000 2.13618 A43 2.06547 -0.00005 -0.00039 0.00049 0.00009 2.06556 A44 2.08151 0.00005 0.00025 -0.00035 -0.00010 2.08141 A45 1.99548 0.00015 -0.00004 -0.00029 -0.00032 1.99515 A46 2.08287 0.00007 -0.00018 0.00036 0.00019 2.08306 A47 2.20481 -0.00021 0.00023 -0.00010 0.00013 2.20494 A48 2.04286 -0.00002 0.00069 -0.00064 0.00005 2.04291 A49 2.11238 0.00003 0.00081 -0.00098 -0.00018 2.11220 A50 2.12795 -0.00002 -0.00150 0.00163 0.00013 2.12808 A51 2.06404 -0.00005 0.00041 -0.00025 0.00016 2.06420 A52 2.11825 0.00004 0.00066 -0.00072 -0.00006 2.11819 A53 2.10089 0.00001 -0.00107 0.00097 -0.00010 2.10080 A54 1.92556 0.00008 -0.00008 -0.00005 -0.00012 1.92544 A55 2.14681 -0.00000 -0.00025 0.00025 0.00004 2.14685 A56 2.21081 -0.00008 0.00026 -0.00022 0.00008 2.21089 A57 1.92764 -0.00011 0.00019 0.00015 0.00035 1.92799 A58 2.10017 0.00016 -0.00071 0.00002 -0.00067 2.09950 A59 2.25532 -0.00005 0.00047 -0.00016 0.00032 2.25564 A60 2.06589 -0.00005 0.00038 -0.00022 0.00016 2.06605 A61 2.08203 -0.00003 0.00069 -0.00064 0.00005 2.08208 A62 2.13526 0.00008 -0.00106 0.00086 -0.00020 2.13506 A63 2.12206 -0.00021 0.00034 -0.00030 0.00004 2.12210 A64 2.09446 0.00008 -0.00065 0.00086 0.00021 2.09467 A65 2.06666 0.00013 0.00031 -0.00055 -0.00025 2.06642 A66 1.99591 0.00008 -0.00005 0.00005 0.00002 1.99593 A67 2.12751 -0.00006 -0.00076 0.00085 0.00008 2.12759 A68 2.15976 -0.00002 0.00080 -0.00089 -0.00010 2.15967 A69 2.11271 -0.00003 -0.00009 0.00011 0.00003 2.11273 A70 2.10298 -0.00012 0.00063 0.00008 0.00072 2.10370 A71 2.06749 0.00016 -0.00056 -0.00019 -0.00075 2.06674 A72 2.11280 -0.00008 -0.00022 0.00039 0.00017 2.11297 A73 2.07902 0.00007 -0.00085 0.00051 -0.00034 2.07868 A74 2.09136 0.00002 0.00106 -0.00089 0.00017 2.09153 A75 2.09318 -0.00008 -0.00046 0.00074 0.00028 2.09346 A76 2.09605 0.00006 0.00042 -0.00076 -0.00035 2.09571 A77 2.09395 0.00002 0.00004 0.00003 0.00006 2.09401 A78 2.09287 -0.00004 -0.00022 0.00035 0.00013 2.09300 A79 2.09699 0.00000 0.00018 -0.00026 -0.00007 2.09692 A80 2.09333 0.00004 0.00003 -0.00009 -0.00006 2.09327 A81 2.08814 0.00011 0.00067 -0.00103 -0.00036 2.08778 A82 2.09711 -0.00008 -0.00065 0.00094 0.00029 2.09740 A83 2.09794 -0.00003 -0.00003 0.00009 0.00006 2.09800 A84 3.14137 0.00001 -0.00182 0.00189 0.00007 3.14144 A85 3.14190 -0.00002 -0.00172 0.00215 0.00042 3.14232 D1 0.00986 0.00002 0.00259 -0.00473 -0.00214 0.00773 D2 3.11551 0.00000 0.00336 -0.00464 -0.00129 3.11421 D3 -0.00388 -0.00002 -0.00229 0.00395 0.00165 -0.00223 D4 -3.13550 0.00001 -0.00172 0.00272 0.00101 -3.13449 D5 -2.78119 0.00003 -0.01637 0.01707 0.00070 -2.78049 D6 -0.70096 -0.00001 -0.01791 0.01950 0.00160 -0.69936 D7 1.42493 0.00000 -0.01624 0.01713 0.00089 1.42582 D8 -3.13581 -0.00005 0.00604 -0.00407 0.00189 -3.13391 D9 -0.00342 -0.00004 -0.00300 0.00356 0.00056 -0.00287 D10 -0.99930 -0.00001 0.00878 -0.00406 0.00473 -0.99457 D11 1.09574 -0.00004 0.00694 -0.00240 0.00455 1.10029 D12 -3.14073 -0.00004 0.00816 -0.00321 0.00495 -3.13578 D13 2.15366 -0.00002 0.01986 -0.01347 0.00638 2.16004 D14 -2.03449 -0.00005 0.01802 -0.01181 0.00620 -2.02829 D15 0.01223 -0.00005 0.01923 -0.01262 0.00660 0.01883 D16 -0.00030 0.00006 0.00431 -0.00445 -0.00013 -0.00043 D17 -3.13809 0.00004 0.00042 -0.00137 -0.00093 -3.13902 D18 3.13094 0.00006 -0.00569 0.00411 -0.00163 3.12931 D19 -0.00685 0.00004 -0.00957 0.00719 -0.00243 -0.00928 D20 -0.01297 -0.00001 -0.00213 0.00412 0.00199 -0.01098 D21 -3.11600 -0.00000 -0.00302 0.00414 0.00111 -3.11489 D22 0.01007 -0.00001 0.00031 -0.00100 -0.00069 0.00938 D23 -3.13914 -0.00001 0.00290 -0.00377 -0.00087 -3.14001 D24 0.00615 0.00001 0.00082 -0.00162 -0.00082 0.00533 D25 -3.13836 0.00002 0.00208 -0.00193 0.00014 -3.13822 D26 0.00379 -0.00005 -0.00356 0.00322 -0.00034 0.00344 D27 3.14141 -0.00002 0.00052 0.00000 0.00049 -3.14129 D28 -0.00636 0.00002 0.00169 -0.00094 0.00075 -0.00562 D29 3.13821 0.00001 0.00039 -0.00062 -0.00023 3.13797 D30 -0.92440 0.00003 0.00366 -0.00585 -0.00219 -0.92659 D31 1.26443 -0.00001 0.00235 -0.00408 -0.00172 1.26271 D32 -2.97778 0.00000 0.00211 -0.00380 -0.00169 -2.97947 D33 -2.99208 0.00001 0.00554 -0.00783 -0.00229 -2.99437 D34 -0.80325 -0.00004 0.00423 -0.00606 -0.00182 -0.80507 D35 1.23772 -0.00002 0.00399 -0.00577 -0.00179 1.23594 D36 1.16329 0.00002 0.00460 -0.00689 -0.00228 1.16101 D37 -2.93106 -0.00003 0.00330 -0.00512 -0.00182 -2.93288 D38 -0.89009 -0.00001 0.00306 -0.00483 -0.00178 -0.89187 D39 1.13953 0.00005 0.00289 -0.00358 -0.00070 1.13883 D40 -0.94833 0.00002 0.00285 -0.00316 -0.00030 -0.94863 D41 -3.04394 0.00003 0.00260 -0.00334 -0.00074 -3.04468 D42 -3.09509 0.00001 0.00129 -0.00136 -0.00008 -3.09517 D43 1.10023 -0.00002 0.00125 -0.00093 0.00033 1.10056 D44 -0.99538 -0.00001 0.00100 -0.00112 -0.00011 -0.99549 D45 -0.98170 0.00003 0.00122 -0.00130 -0.00008 -0.98178 D46 -3.06956 0.00001 0.00119 -0.00087 0.00032 -3.06924 D47 1.11801 0.00002 0.00094 -0.00106 -0.00012 1.11789 D48 -3.10515 -0.00002 -0.00114 0.00247 0.00134 -3.10382 D49 0.04541 -0.00002 -0.00051 0.00195 0.00144 0.04685 D50 1.12377 0.00001 -0.00095 0.00208 0.00114 1.12490 D51 -2.00885 0.00001 -0.00032 0.00156 0.00124 -2.00761 D52 -0.99739 0.00004 -0.00080 0.00130 0.00050 -0.99689 D53 2.15318 0.00004 -0.00017 0.00078 0.00061 2.15378 D54 1.12859 0.00001 -0.00031 0.00235 0.00204 1.13063 D55 -0.98071 -0.00001 -0.00116 0.00340 0.00224 -0.97847 D56 -3.06260 0.00001 -0.00051 0.00264 0.00213 -3.06047 D57 -1.09292 0.00001 0.00113 0.00039 0.00151 -1.09140 D58 3.08097 -0.00000 0.00027 0.00144 0.00172 3.08269 D59 0.99908 0.00001 0.00092 0.00068 0.00160 1.00068 D60 -3.12132 -0.00000 -0.00067 0.00240 0.00173 -3.11959 D61 1.05257 -0.00002 -0.00153 0.00346 0.00193 1.05450 D62 -1.02932 -0.00000 -0.00088 0.00270 0.00182 -1.02750 D63 1.92338 -0.00002 -0.00435 0.00584 0.00150 1.92488 D64 -1.25924 -0.00003 -0.00343 0.00587 0.00244 -1.25680 D65 -2.15672 -0.00001 -0.00467 0.00627 0.00160 -2.15513 D66 0.94384 -0.00002 -0.00375 0.00629 0.00254 0.94637 D67 -0.11274 0.00000 -0.00252 0.00384 0.00132 -0.11142 D68 2.98782 -0.00001 -0.00161 0.00387 0.00226 2.99008 D69 0.00531 0.00001 -0.00011 -0.00020 -0.00031 0.00500 D70 -3.13662 0.00001 0.00070 -0.00108 -0.00039 -3.13701 D71 3.13834 0.00001 -0.00071 0.00030 -0.00041 3.13793 D72 -0.00359 0.00001 0.00010 -0.00058 -0.00049 -0.00408 D73 3.13642 -0.00000 -0.00043 0.00070 0.00027 3.13669 D74 0.00388 -0.00000 -0.00060 0.00084 0.00024 0.00412 D75 0.00317 -0.00001 0.00015 0.00022 0.00036 0.00353 D76 -3.12938 -0.00001 -0.00002 0.00036 0.00034 -3.12904 D77 -3.14013 -0.00001 0.00058 -0.00041 0.00017 -3.13996 D78 0.00173 -0.00001 0.00071 -0.00059 0.00012 0.00185 D79 0.00179 -0.00001 -0.00020 0.00045 0.00024 0.00204 D80 -3.13953 -0.00001 -0.00007 0.00026 0.00019 -3.13933 D81 -0.00104 -0.00000 -0.00026 0.00025 -0.00002 -0.00106 D82 -3.14044 0.00000 0.00009 -0.00022 -0.00013 -3.14057 D83 3.13142 -0.00000 -0.00010 0.00011 0.00001 3.13143 D84 -0.00797 0.00000 0.00026 -0.00036 -0.00010 -0.00808 D85 -0.00236 0.00002 0.00167 -0.00261 -0.00094 -0.00331 D86 3.12811 -0.00001 0.00101 -0.00125 -0.00023 3.12788 D87 -3.13571 0.00002 -0.00113 0.00039 -0.00075 -3.13646 D88 -0.00524 -0.00001 -0.00179 0.00175 -0.00003 -0.00527 D89 3.07246 -0.00001 -0.00001 -0.00502 -0.00503 3.06743 D90 -0.06940 -0.00002 0.00055 -0.00570 -0.00515 -0.07454 D91 -0.07775 -0.00001 0.00292 -0.00816 -0.00523 -0.08299 D92 3.06358 -0.00002 0.00348 -0.00884 -0.00536 3.05822 D93 -3.14115 -0.00001 -0.00012 0.00018 0.00005 -3.14109 D94 0.00061 0.00000 0.00007 0.00007 0.00014 0.00075 D95 0.00017 -0.00001 -0.00026 0.00037 0.00011 0.00028 D96 -3.14126 -0.00000 -0.00006 0.00026 0.00019 -3.14106 D97 3.14080 0.00001 0.00035 -0.00051 -0.00016 3.14064 D98 -0.00095 0.00000 0.00015 -0.00040 -0.00025 -0.00120 D99 -0.00297 0.00001 0.00001 -0.00005 -0.00005 -0.00302 D100 3.13846 -0.00000 -0.00019 0.00006 -0.00014 3.13832 D101 3.13717 -0.00001 0.00018 0.00001 0.00019 3.13736 D102 -0.00831 -0.00002 -0.00029 0.00074 0.00045 -0.00786 D103 -0.00417 0.00000 -0.00037 0.00068 0.00031 -0.00386 D104 3.13354 -0.00001 -0.00084 0.00141 0.00057 3.13411 D105 -3.13745 0.00001 -0.00036 0.00005 -0.00031 -3.13776 D106 0.00213 0.00001 -0.00116 0.00069 -0.00047 0.00166 D107 0.00389 0.00000 0.00018 -0.00061 -0.00042 0.00347 D108 -3.13971 0.00000 -0.00062 0.00003 -0.00059 -3.14030 D109 0.00189 -0.00001 0.00032 -0.00016 0.00016 0.00205 D110 3.14116 -0.00000 0.00031 -0.00024 0.00007 3.14123 D111 -3.13590 0.00001 0.00077 -0.00087 -0.00010 -3.13600 D112 0.00337 0.00001 0.00077 -0.00096 -0.00019 0.00319 D113 -0.00134 -0.00000 0.00006 0.00002 0.00008 -0.00126 D114 3.14004 -0.00000 -0.00001 0.00028 0.00028 3.14032 D115 -3.14091 -0.00000 0.00087 -0.00063 0.00025 -3.14066 D116 0.00047 -0.00001 0.00081 -0.00036 0.00045 0.00091 D117 0.00076 0.00001 -0.00007 -0.00044 -0.00051 0.00025 D118 3.14075 0.00001 -0.00022 -0.00022 -0.00045 3.14030 D119 -3.13852 0.00000 -0.00007 -0.00036 -0.00043 -3.13894 D120 0.00147 0.00001 -0.00022 -0.00014 -0.00036 0.00111 D121 -0.00103 -0.00000 -0.00011 0.00051 0.00040 -0.00063 D122 -3.14102 -0.00000 0.00004 0.00029 0.00033 -3.14068 D123 3.14078 0.00000 -0.00005 0.00025 0.00020 3.14097 D124 0.00079 -0.00000 0.00010 0.00003 0.00013 0.00092 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.015507 0.001800 NO RMS Displacement 0.002863 0.001200 NO Predicted change in Energy=-8.825710D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753920 -1.743922 2.529457 2 9 0 -3.581118 -1.175259 1.735507 3 9 0 -7.062184 -1.178703 -1.410332 4 8 0 -0.921791 0.321783 -1.296373 5 7 0 -2.145467 2.072974 0.739988 6 7 0 1.561432 -1.008880 0.204855 7 7 0 -1.839927 2.808227 -0.363722 8 7 0 -3.443404 3.837363 0.840541 9 7 0 8.723951 0.897659 -1.618615 10 6 0 -1.589964 -0.197632 -0.157727 11 6 0 -0.888390 -1.554329 0.216105 12 6 0 -1.455427 0.815194 1.012803 13 6 0 -3.075602 -0.462764 -0.483041 14 6 0 -0.816827 -2.508961 -0.989011 15 6 0 0.484419 -1.379093 0.825734 16 6 0 -3.993139 -0.934324 0.456644 17 6 0 -3.577974 -0.246108 -1.771025 18 6 0 2.669093 -0.974488 1.033630 19 6 0 -5.328018 -1.182884 0.181940 20 6 0 -4.910787 -0.480086 -2.101300 21 6 0 -3.102989 2.705163 1.441941 22 6 0 2.416132 -1.345524 2.330843 23 6 0 -5.759475 -0.944827 -1.111744 24 6 0 3.973506 -0.570689 0.479551 25 6 0 -2.646707 3.852380 -0.259632 26 6 0 5.109859 -0.434280 1.295805 27 6 0 4.103435 -0.312188 -0.895087 28 6 0 6.332173 -0.058749 0.762214 29 6 0 5.321937 0.064871 -1.440501 30 6 0 6.448199 0.194408 -0.614380 31 6 0 7.705154 0.583236 -1.169133 32 1 0 -1.513046 -2.019649 0.980326 33 1 0 -0.398906 1.035613 1.166999 34 1 0 -1.870316 0.413552 1.934447 35 1 0 -0.183351 -2.096620 -1.773268 36 1 0 -1.812333 -2.688403 -1.399074 37 1 0 -0.400376 -3.468080 -0.674209 38 1 0 -1.102364 1.278358 -1.345349 39 1 0 -2.898792 0.108055 -2.534159 40 1 0 -5.996938 -1.546641 0.950307 41 1 0 -5.281404 -0.307665 -3.103364 42 1 0 -3.510367 2.316611 2.362399 43 1 0 3.095622 -1.416003 3.164812 44 1 0 -2.656065 4.641578 -0.995826 45 1 0 5.047303 -0.618214 2.360994 46 1 0 3.236286 -0.412469 -1.533333 47 1 0 7.197140 0.041863 1.405554 48 1 0 5.405488 0.259362 -2.502411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443681 0.000000 3 F 8.771140 4.691922 0.000000 4 O 4.659627 4.301796 6.322093 0.000000 5 N 5.116380 3.688248 6.274663 2.951410 0.000000 6 N 2.568294 5.368091 8.775217 3.192296 4.850288 7 N 5.985030 4.827698 6.653042 2.809843 1.360928 8 N 7.184755 5.093752 6.582015 4.825374 2.192674 9 N 9.365140 12.921372 15.923465 9.668290 11.184303 10 C 3.886614 2.916296 5.698834 1.418718 2.504022 11 C 2.843365 3.114974 6.395477 2.410083 3.874535 12 C 3.705474 3.000461 6.425179 2.420851 1.460340 13 C 5.038031 2.384356 4.155150 2.432267 2.964949 14 C 3.928377 4.104031 6.399342 2.849315 5.074332 15 C 1.763067 4.171071 7.873460 3.061657 4.340555 16 C 5.242765 1.365028 3.600605 3.752873 3.540907 17 C 6.285133 3.627547 3.624852 2.757372 3.706131 18 C 2.549002 6.292700 10.035557 4.472548 5.705544 19 C 6.543361 2.337795 2.354289 4.885107 4.587010 20 C 7.424965 4.119754 2.365166 4.147648 4.715722 21 C 5.987721 3.920773 6.236594 4.235149 1.345083 22 C 1.720789 6.029132 10.191305 5.203685 5.918203 23 C 7.504746 3.592377 1.356799 5.004155 5.059356 24 C 3.993034 7.682140 11.212840 5.283403 6.670728 25 C 7.117717 5.489158 6.792080 4.063900 2.101611 26 C 4.712882 8.733583 12.491436 6.608466 7.696428 27 C 4.999661 8.168064 11.211038 5.080930 6.885582 28 C 6.089324 10.023335 13.615545 7.550006 8.741574 29 C 6.316572 9.533591 12.446439 6.250674 8.034248 30 C 6.787168 10.391591 13.603288 7.402574 8.900248 31 C 8.210657 11.785974 14.874034 8.631845 10.143904 32 H 2.759523 2.358011 6.100440 3.318922 4.148166 33 H 3.303199 3.916329 7.479646 2.617473 2.075796 34 H 3.448964 2.343233 6.377955 3.368430 2.063038 35 H 4.417727 4.970435 6.949290 2.573207 5.248987 36 H 4.786550 3.904331 5.462623 3.140833 5.230419 37 H 3.816883 4.602269 7.082571 3.875825 5.979011 38 H 5.253008 4.653615 6.446769 0.974701 2.463353 39 H 6.512476 4.510267 4.500285 2.342291 3.892100 40 H 6.935902 2.567226 2.615863 5.856253 5.289583 41 H 8.379537 5.201765 2.606960 4.761054 5.502081 42 H 5.890669 3.548401 6.250290 4.905780 2.134134 43 H 2.448423 6.832257 11.143127 6.249935 6.746981 44 H 8.051722 6.492418 7.311729 4.664618 3.141892 45 H 4.441704 8.668979 12.695540 7.063287 7.848955 46 H 4.943801 7.598959 10.327668 4.229053 6.348912 47 H 6.779916 10.851779 14.585860 8.561298 9.583981 48 H 7.139322 10.038784 12.597758 6.441497 8.415418 6 7 8 9 10 6 N 0.000000 7 N 5.144203 0.000000 8 N 6.995609 2.253998 0.000000 9 N 7.632930 10.808355 12.756717 0.000000 10 C 3.274277 3.023260 4.551149 10.474288 0.000000 11 C 2.509835 4.502612 5.999029 10.088387 1.572445 12 C 3.616831 2.452517 3.621495 10.514319 1.553724 13 C 4.719484 3.498644 4.514226 11.931879 1.543776 14 C 3.054779 5.450706 7.107882 10.150266 2.575076 15 C 1.297114 4.934677 6.529887 8.890913 2.581882 16 C 5.560776 4.394999 4.818567 13.014886 2.587551 17 C 5.558725 3.785535 4.849033 12.355922 2.560715 18 C 1.383821 6.049196 7.781632 6.870273 4.490257 19 C 6.891686 5.328555 5.402629 14.318816 3.880611 20 C 6.891125 4.823107 5.426602 13.712668 3.858124 21 C 6.089443 2.205984 1.326439 12.349518 3.643405 22 C 2.315958 6.529039 7.963509 7.772945 4.853807 23 C 7.438630 5.477938 5.660825 14.608946 4.342034 24 C 2.466894 6.776738 8.635495 5.396766 5.612263 25 C 6.446398 1.323626 1.358430 11.826626 4.186847 26 C 3.756550 7.846489 9.571442 4.830069 6.859766 27 C 2.856051 6.733713 8.785553 4.830776 5.742092 28 C 4.896261 8.733298 10.523674 3.507658 7.976581 29 C 4.242822 7.744530 9.811526 3.506987 7.034828 30 C 5.098975 8.694131 10.641040 2.584975 8.060664 31 C 6.493689 9.834015 11.786368 1.157084 9.382533 32 H 3.327976 5.022121 6.168501 10.957249 2.149611 33 H 2.991421 2.749873 4.150342 9.539665 2.166659 34 H 4.097767 3.319182 3.923483 11.184682 2.197575 35 H 2.853142 5.365499 7.257554 9.398386 2.862637 36 H 4.095813 5.593358 7.089562 11.131996 2.791833 37 H 3.266360 6.446762 8.057542 10.158983 3.518196 38 H 3.838021 1.961655 4.099645 9.837484 1.956207 39 H 5.351948 3.622557 5.058946 11.685455 2.730184 40 H 7.614056 6.162166 5.959873 15.141947 4.740146 41 H 7.632851 5.390564 6.009483 14.135319 4.723939 42 H 6.437160 3.234778 2.152492 12.943742 4.044799 43 H 3.358695 7.392855 8.703962 7.740303 5.871833 44 H 7.152384 2.103999 2.153812 11.996231 5.025627 45 H 4.117384 8.160791 9.708555 5.626091 7.111552 46 H 2.486391 6.124444 8.265265 5.642533 5.023061 47 H 5.857213 9.615180 11.311332 3.494158 8.928293 48 H 4.869753 7.972875 10.113372 3.492952 7.392073 11 12 13 14 15 11 C 0.000000 12 C 2.563376 0.000000 13 C 2.542482 2.548665 0.000000 14 C 1.539074 3.932566 3.089497 0.000000 15 C 1.512270 2.934774 3.902090 2.502627 0.000000 16 C 3.175174 3.132110 1.395440 3.828624 4.514707 17 C 3.590820 3.658041 1.399364 3.654584 4.952762 18 C 3.695977 4.496116 5.963528 4.312461 2.231529 19 C 4.455270 4.436171 2.456451 4.845664 5.851273 20 C 4.764876 4.828551 2.446828 4.702556 6.203547 21 C 4.954835 2.543737 3.707029 6.190569 5.470864 22 C 3.928814 4.625462 6.233486 4.777765 2.449080 23 C 5.085483 5.112357 2.798361 5.185687 6.551994 24 C 4.967392 5.628352 7.115346 5.372230 3.598205 25 C 5.705305 3.501819 4.342158 6.659363 6.192761 26 C 6.196713 6.689115 8.376567 6.682087 4.744295 27 C 5.262697 5.984311 7.192428 5.389212 4.146900 28 C 7.394020 7.840491 9.498428 7.757482 5.995296 29 C 6.628297 7.246679 8.468400 6.671797 5.533754 30 C 7.587709 8.093233 9.547351 7.760744 6.333759 31 C 8.963095 9.419708 10.853089 9.067430 7.743981 32 H 1.091216 2.835615 2.647058 2.145329 2.103349 33 H 2.802070 1.090228 3.483169 4.169777 2.593749 34 H 2.790955 1.087602 2.839876 4.265856 3.160316 35 H 2.179166 4.225995 3.563605 1.089208 2.777692 36 H 2.179128 4.268457 2.718167 1.091506 3.455305 37 H 2.166394 4.722879 4.028064 1.091990 2.719662 38 H 3.241611 2.429003 2.769251 3.814747 3.780679 39 H 3.790672 3.894135 2.136394 3.683862 4.994658 40 H 5.161044 5.119326 3.429793 5.614318 6.484720 41 H 5.645495 5.730771 3.428659 5.408201 7.059071 42 H 5.144464 2.880701 4.001309 6.463223 5.654899 43 H 4.958464 5.506490 7.231840 5.809996 3.505856 44 H 6.556120 4.485235 5.147161 7.383295 7.030590 45 H 6.380385 6.793952 8.607804 7.013236 4.873999 46 H 4.623563 5.477421 6.398873 4.595572 3.751311 47 H 8.326969 8.695931 10.457087 8.744387 6.885922 48 H 7.091735 7.729026 8.748040 6.976474 6.162629 16 17 18 19 20 16 C 0.000000 17 C 2.368230 0.000000 18 C 6.687291 6.886397 0.000000 19 C 1.385332 2.784650 8.045035 0.000000 20 C 2.755265 1.392917 8.217469 2.425117 0.000000 21 C 3.874151 4.388481 6.857366 4.653522 5.095930 22 C 6.690326 7.345975 1.372741 8.038414 8.606777 23 C 2.362179 2.383653 8.697371 1.384357 1.384007 24 C 7.974973 7.886399 1.473618 9.326398 9.252008 25 C 5.023791 4.466450 7.295814 5.721739 5.223798 26 C 9.155262 9.215167 2.513543 10.523801 10.580915 27 C 8.232177 7.731473 2.493176 9.532597 9.096117 28 C 10.366875 10.230514 3.785552 11.728617 11.609539 29 C 9.558672 8.911474 3.773483 10.844849 10.268509 30 C 10.556642 10.102279 4.285312 11.883196 11.475733 31 C 11.907822 11.329566 5.713194 13.221504 12.694943 32 H 2.757360 3.870311 4.311089 3.986428 4.838524 33 H 4.159780 4.514562 3.670274 5.494380 5.773750 34 H 2.916685 4.133010 4.831600 4.192325 5.131307 35 H 4.564857 3.866247 4.156236 5.579010 5.006939 36 H 3.358035 3.036551 5.379473 4.138385 3.869135 37 H 4.539460 4.656311 4.307709 5.498797 5.595400 38 H 4.061985 2.938340 4.995873 5.123132 4.262355 39 H 3.350978 1.081246 6.700923 3.865858 2.140421 40 H 2.152637 3.866319 8.685298 1.081740 3.410215 41 H 3.837444 2.163467 8.987200 3.400206 1.082228 42 H 3.799151 4.863876 7.126197 4.506076 5.450440 43 H 7.603732 8.382603 2.217836 8.939216 9.628628 44 H 5.915076 5.033918 8.001011 6.515430 5.704147 45 H 9.244246 9.571178 2.746764 10.616705 10.913052 46 H 7.516445 6.820434 2.688285 8.768296 8.167127 47 H 11.272787 11.237289 4.655589 12.644241 12.616353 48 H 9.925477 9.027348 4.638301 11.157687 10.350517 21 22 23 24 25 21 C 0.000000 22 C 6.903543 0.000000 23 C 5.186583 8.879893 0.000000 24 C 7.857110 2.540288 9.869301 0.000000 25 C 2.102297 7.704616 5.781748 7.996071 0.000000 26 C 8.793652 3.026191 11.144477 1.405766 8.997731 27 C 8.154670 3.784362 9.885553 1.404754 7.956874 28 C 9.855127 4.410416 12.268040 2.430081 9.846898 29 C 9.287572 4.965476 11.132172 2.430803 8.901628 30 C 10.087494 5.225255 12.270800 2.811791 9.809380 31 C 11.319728 6.629004 13.551181 4.239682 10.893830 32 H 5.006481 4.209131 4.854292 5.696710 6.107652 33 H 3.189836 3.866366 6.152276 4.708586 3.875830 34 H 2.648306 4.650281 5.123478 6.102107 4.152386 35 H 6.474486 4.915810 5.732137 4.968211 6.614365 36 H 6.231189 5.796164 4.324644 6.441263 6.691514 37 H 7.063366 4.633390 5.939544 5.371860 7.668573 38 H 3.715812 5.725291 5.165830 5.702078 3.192079 39 H 4.753529 7.350480 3.363826 7.534695 4.388279 40 H 5.166670 8.527959 2.161162 10.029150 6.468186 41 H 5.872173 9.479441 2.145012 9.927729 5.686336 42 H 1.078968 6.966751 5.269263 8.239537 3.159041 43 H 7.640358 1.078044 9.844982 2.948874 8.512169 44 H 3.145179 8.522868 6.391597 8.561289 1.079306 45 H 8.849675 2.730009 11.355749 2.166824 9.276405 46 H 7.665396 4.058953 9.021356 2.149472 7.377050 47 H 10.638945 5.063501 13.235717 3.409475 10.686169 48 H 9.691957 5.905273 11.315494 3.410521 9.098224 26 27 28 29 30 26 C 0.000000 27 C 2.414085 0.000000 28 C 1.385567 2.788934 0.000000 29 C 2.789534 1.387227 2.426481 0.000000 30 C 2.415618 2.415234 1.404479 1.402755 0.000000 31 C 3.721131 3.721461 2.455060 2.453990 1.427891 32 H 6.817316 6.162585 8.089510 7.544708 8.415852 33 H 5.702953 5.132236 6.831465 6.361560 7.124871 34 H 7.060420 6.649711 8.299279 7.952381 8.703002 35 H 6.340399 4.725667 7.282420 5.923764 7.111209 36 H 7.762744 6.395054 8.827187 7.647225 8.784233 37 H 6.591479 5.503885 7.682062 6.768590 7.766620 38 H 6.964233 5.461952 7.842323 6.538597 7.662916 39 H 8.893888 7.203773 9.803297 8.293271 9.542498 40 H 11.167706 10.341513 12.419992 11.680320 12.663370 41 H 11.284815 9.641146 12.242541 10.739401 12.001279 42 H 9.111164 8.688600 10.250782 9.876334 10.608393 43 H 2.917896 4.326300 4.253220 5.325258 5.302404 44 H 9.556436 8.380977 10.294280 9.208284 10.139548 45 H 1.082761 3.403910 2.126027 3.872131 3.387583 46 H 3.393343 1.081370 3.870293 2.141591 3.395462 47 H 2.143712 3.871604 1.082671 3.408364 2.159703 48 H 3.872335 2.146043 3.408477 1.082802 2.157806 31 32 33 34 35 31 C 0.000000 32 H 9.816843 0.000000 33 H 8.446180 3.257420 0.000000 34 H 10.067305 2.637888 1.772282 0.000000 35 H 8.353151 3.058806 4.301455 4.784764 0.000000 36 H 10.066730 2.489648 4.738228 4.553883 1.773079 37 H 9.075116 2.464442 4.865522 4.902334 1.770856 38 H 8.836664 4.056387 2.620242 3.477744 3.523943 39 H 10.701999 4.335784 4.561619 4.595599 3.579549 40 H 14.027678 4.508872 6.168708 4.673318 6.443456 41 H 13.160002 5.814459 6.624136 6.126599 5.564140 42 H 11.885463 4.970168 3.570872 2.548439 6.902853 43 H 6.635346 5.135776 4.713110 5.433380 5.966535 44 H 11.129018 7.041563 4.772374 5.203855 7.219559 45 H 4.579241 6.848974 5.815666 7.007135 6.829169 46 H 4.592913 5.608714 4.754299 6.227777 3.819405 47 H 2.679585 8.960915 7.664487 9.090470 8.315628 48 H 2.677870 8.073999 6.910725 8.523310 6.108799 36 37 38 39 40 36 H 0.000000 37 H 1.768318 0.000000 38 H 4.030154 4.844780 0.000000 39 H 3.207646 4.742388 2.451537 0.000000 40 H 4.932964 6.136163 6.099796 4.947528 0.000000 41 H 4.539490 6.301860 4.803171 2.484684 4.298755 42 H 6.487077 7.235723 4.541348 5.406295 4.806429 43 H 6.821736 5.583109 6.724896 8.410353 9.359261 44 H 7.389392 8.423664 3.721209 4.793560 7.296775 45 H 8.091873 6.856486 7.426465 9.361112 11.172613 46 H 5.539536 4.827024 4.660271 6.237932 9.628461 47 H 9.822978 8.623652 8.830524 10.837600 13.297154 48 H 7.874237 7.137521 6.687996 8.305720 12.049823 41 42 43 44 45 41 H 0.000000 42 H 6.316483 0.000000 43 H 10.521074 7.629900 0.000000 44 H 5.985744 4.172886 9.332046 0.000000 45 H 11.689219 9.046929 2.256468 9.913401 0.000000 46 H 8.661814 8.254813 4.806187 7.781524 4.299756 47 H 13.272775 10.988209 4.694977 11.135961 2.443433 48 H 10.718783 10.362969 6.345056 9.298508 4.954911 46 47 48 46 H 0.000000 47 H 4.952963 0.000000 48 H 2.468989 4.304592 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2696290 0.0614647 0.0586918 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 3072.1723184853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.04D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.61D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-24775.chk" B after Tr= 0.000162 -0.000048 -0.000282 Rot= 1.000000 -0.000104 0.000009 -0.000025 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42503088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3523. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3038 2600. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1654 1452. Error on total polarization charges = 0.02259 SCF Done: E(RB3LYP) = -1795.82580578 A.U. after 10 cycles NFock= 10 Conv=0.66D-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 -0.000217822 -0.000167785 -0.000294359 2 9 -0.000014188 0.000058652 -0.000183502 3 9 -0.000224062 -0.000058525 -0.000046562 4 8 0.000277885 -0.000152299 -0.000294574 5 7 -0.000035003 -0.000334130 0.000331033 6 7 0.000465841 -0.000053116 -0.000283597 7 7 0.000295781 0.000176965 0.000086445 8 7 0.000012271 0.000054361 -0.000167527 9 7 -0.000013660 0.000024009 0.000003818 10 6 -0.000080555 0.000024694 0.000208442 11 6 -0.000121737 0.000067042 -0.000030971 12 6 -0.000108702 -0.000047561 -0.000054606 13 6 -0.000153822 0.000016791 -0.000248184 14 6 0.000045863 -0.000057746 -0.000122897 15 6 -0.000175119 0.000062496 0.000598454 16 6 -0.000117010 -0.000083780 0.000336831 17 6 0.000032970 -0.000002801 0.000040301 18 6 -0.000577914 -0.000111173 -0.000129851 19 6 0.000158745 -0.000039482 0.000173369 20 6 -0.000185498 -0.000042316 0.000042270 21 6 0.000015558 -0.000008183 -0.000149256 22 6 0.000228154 0.000152990 0.000266117 23 6 0.000394162 0.000164916 -0.000179142 24 6 0.000299896 0.000083415 -0.000003766 25 6 -0.000339611 0.000076175 0.000165544 26 6 0.000156542 -0.000074708 0.000228734 27 6 -0.000056513 -0.000029021 -0.000103113 28 6 0.000123075 0.000024221 0.000056527 29 6 -0.000076065 0.000030347 -0.000064435 30 6 -0.000135811 -0.000022532 0.000047524 31 6 -0.000007748 -0.000075907 0.000041607 32 1 -0.000022575 0.000078619 -0.000021888 33 1 0.000037267 -0.000083029 -0.000068708 34 1 0.000042327 0.000101034 0.000038248 35 1 0.000011663 0.000014419 -0.000027857 36 1 0.000094683 -0.000008892 0.000050648 37 1 -0.000016539 0.000054260 0.000029231 38 1 -0.000073168 -0.000010289 -0.000014798 39 1 0.000030124 0.000012868 0.000067007 40 1 -0.000028491 0.000000464 -0.000020037 41 1 -0.000018476 -0.000004907 -0.000018013 42 1 0.000057912 0.000082795 0.000002634 43 1 0.000187151 0.000039459 -0.000020800 44 1 0.000019162 -0.000020992 0.000001879 45 1 -0.000222951 0.000027223 -0.000163562 46 1 0.000006225 0.000046797 -0.000054931 47 1 0.000047109 0.000027354 -0.000013009 48 1 -0.000017323 -0.000013192 -0.000036716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598454 RMS 0.000151123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000380837 RMS 0.000094246 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= 6.01D-06 DEPred=-8.83D-06 R=-6.81D-01 Trust test=-6.81D-01 RLast= 2.11D-02 DXMaxT set to 3.17D-01 ITU= -1 1 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00014 0.00236 0.00269 0.00368 0.00592 Eigenvalues --- 0.00724 0.00894 0.01241 0.01479 0.01533 Eigenvalues --- 0.01566 0.01763 0.01805 0.02007 0.02050 Eigenvalues --- 0.02104 0.02112 0.02129 0.02134 0.02152 Eigenvalues --- 0.02155 0.02162 0.02184 0.02193 0.02226 Eigenvalues --- 0.02238 0.02280 0.02284 0.02297 0.02312 Eigenvalues --- 0.02469 0.02473 0.02659 0.02921 0.03549 Eigenvalues --- 0.03942 0.04713 0.04829 0.04961 0.05432 Eigenvalues --- 0.05487 0.05636 0.05640 0.06109 0.06351 Eigenvalues --- 0.07074 0.07794 0.09067 0.09378 0.12374 Eigenvalues --- 0.13940 0.15482 0.15766 0.15960 0.15993 Eigenvalues --- 0.16001 0.16001 0.16003 0.16007 0.16018 Eigenvalues --- 0.16035 0.16076 0.16255 0.16391 0.17202 Eigenvalues --- 0.17960 0.19065 0.19427 0.21053 0.21941 Eigenvalues --- 0.22385 0.22494 0.22803 0.23754 0.23933 Eigenvalues --- 0.24134 0.24411 0.24790 0.24965 0.24981 Eigenvalues --- 0.25001 0.25372 0.25758 0.25882 0.26475 Eigenvalues --- 0.26934 0.27272 0.28015 0.28664 0.30587 Eigenvalues --- 0.31009 0.31968 0.33014 0.34480 0.34588 Eigenvalues --- 0.34756 0.34854 0.35034 0.35162 0.35281 Eigenvalues --- 0.35475 0.35630 0.35641 0.35684 0.35740 Eigenvalues --- 0.35789 0.35852 0.36115 0.36189 0.36462 Eigenvalues --- 0.36754 0.39523 0.41094 0.41468 0.41809 Eigenvalues --- 0.42097 0.42843 0.43979 0.44861 0.45470 Eigenvalues --- 0.46098 0.46204 0.46716 0.47295 0.47478 Eigenvalues --- 0.47771 0.48289 0.49022 0.50207 0.50603 Eigenvalues --- 0.51183 0.51961 0.53980 0.54373 0.61276 Eigenvalues --- 0.64202 0.65163 1.29175 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 RFO step: Lambda=-2.14725014D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.42885 0.00000 0.57115 0.00000 Iteration 1 RMS(Cart)= 0.02408025 RMS(Int)= 0.00026058 Iteration 2 RMS(Cart)= 0.00043447 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33171 -0.00016 -0.00069 -0.00012 -0.00081 3.33091 R2 3.25182 0.00025 0.00008 0.00089 0.00097 3.25279 R3 2.57953 -0.00019 -0.00019 -0.00008 -0.00027 2.57926 R4 2.56398 0.00024 0.00065 -0.00008 0.00057 2.56455 R5 2.68099 0.00029 0.00047 0.00011 0.00057 2.68156 R6 1.84192 0.00000 0.00007 -0.00016 -0.00009 1.84183 R7 2.57178 0.00011 0.00021 0.00018 0.00039 2.57217 R8 2.75964 -0.00004 0.00008 -0.00061 -0.00053 2.75912 R9 2.54184 0.00002 -0.00036 0.00006 -0.00030 2.54154 R10 2.45119 0.00028 0.00026 0.00024 0.00050 2.45169 R11 2.61504 -0.00027 -0.00019 -0.00048 -0.00067 2.61437 R12 2.50129 0.00017 -0.00002 0.00017 0.00015 2.50144 R13 2.50661 0.00005 0.00024 -0.00011 0.00013 2.50674 R14 2.56706 -0.00023 -0.00007 -0.00020 -0.00027 2.56679 R15 2.18657 -0.00001 -0.00004 -0.00004 -0.00007 2.18650 R16 2.97149 -0.00011 -0.00034 -0.00001 -0.00035 2.97114 R17 2.93611 0.00013 0.00013 0.00020 0.00033 2.93644 R18 2.91731 0.00012 0.00011 0.00034 0.00045 2.91776 R19 2.90843 0.00006 0.00009 0.00019 0.00027 2.90870 R20 2.85778 0.00004 0.00000 0.00002 0.00002 2.85780 R21 2.06210 -0.00004 0.00007 -0.00005 0.00002 2.06212 R22 2.06023 0.00001 0.00002 0.00002 0.00004 2.06028 R23 2.05527 -0.00002 -0.00000 -0.00006 -0.00006 2.05521 R24 2.63700 0.00009 0.00011 0.00004 0.00014 2.63714 R25 2.64441 -0.00008 -0.00010 -0.00001 -0.00011 2.64430 R26 2.05831 0.00003 -0.00001 0.00002 0.00001 2.05832 R27 2.06265 -0.00010 0.00001 -0.00016 -0.00015 2.06250 R28 2.06356 -0.00005 -0.00000 -0.00007 -0.00007 2.06349 R29 2.61790 -0.00013 0.00011 -0.00014 -0.00003 2.61787 R30 2.63223 0.00004 0.00016 -0.00003 0.00013 2.63236 R31 2.04326 -0.00002 -0.00003 -0.00005 -0.00008 2.04318 R32 2.59410 0.00007 0.00017 0.00007 0.00024 2.59434 R33 2.78473 0.00012 0.00019 0.00039 0.00059 2.78532 R34 2.61606 0.00017 -0.00017 0.00020 0.00002 2.61608 R35 2.04419 0.00000 -0.00002 0.00000 -0.00002 2.04417 R36 2.61539 -0.00016 -0.00018 -0.00011 -0.00029 2.61510 R37 2.04511 0.00002 -0.00004 0.00004 0.00000 2.04512 R38 2.03895 -0.00005 0.00002 -0.00005 -0.00003 2.03893 R39 2.03721 0.00010 -0.00000 0.00030 0.00029 2.03750 R40 2.65651 -0.00003 0.00010 -0.00021 -0.00012 2.65639 R41 2.65460 0.00009 -0.00009 0.00004 -0.00005 2.65455 R42 2.03959 -0.00002 0.00002 -0.00002 0.00000 2.03960 R43 2.61834 0.00001 -0.00005 0.00014 0.00010 2.61844 R44 2.04612 -0.00015 -0.00007 -0.00037 -0.00044 2.04569 R45 2.62148 -0.00010 0.00007 -0.00010 -0.00004 2.62144 R46 2.04349 0.00002 0.00005 0.00011 0.00016 2.04365 R47 2.65408 0.00004 -0.00007 -0.00013 -0.00019 2.65389 R48 2.04595 0.00003 0.00001 0.00006 0.00007 2.04603 R49 2.65082 0.00010 -0.00001 0.00018 0.00017 2.65099 R50 2.04620 0.00003 0.00001 0.00003 0.00004 2.04624 R51 2.69832 -0.00005 0.00008 0.00008 0.00016 2.69848 A1 1.55901 0.00000 0.00013 0.00004 0.00017 1.55918 A2 1.88850 -0.00005 0.00025 0.00036 0.00062 1.88911 A3 2.10685 0.00009 -0.00027 -0.00047 -0.00075 2.10609 A4 1.90618 -0.00017 0.00001 -0.00015 -0.00014 1.90604 A5 2.27010 0.00008 0.00028 0.00066 0.00094 2.27104 A6 1.96604 -0.00014 -0.00003 -0.00025 -0.00028 1.96576 A7 1.79832 0.00003 0.00001 -0.00001 0.00000 1.79832 A8 1.79889 -0.00002 0.00001 0.00006 0.00007 1.79896 A9 1.87188 -0.00009 -0.00017 -0.00028 -0.00045 1.87143 A10 1.90203 0.00024 0.00028 0.00076 0.00104 1.90306 A11 1.92515 -0.00006 0.00003 -0.00021 -0.00017 1.92498 A12 1.92270 -0.00024 -0.00036 -0.00118 -0.00154 1.92117 A13 1.90846 0.00015 0.00019 0.00052 0.00070 1.90916 A14 1.93268 0.00000 0.00002 0.00035 0.00038 1.93306 A15 1.94954 0.00016 0.00014 0.00034 0.00049 1.95002 A16 1.98328 -0.00006 -0.00014 -0.00045 -0.00059 1.98269 A17 1.85356 -0.00007 0.00032 -0.00009 0.00023 1.85379 A18 1.92337 -0.00012 0.00012 -0.00076 -0.00064 1.92273 A19 1.88651 0.00003 -0.00019 0.00060 0.00041 1.88692 A20 1.86162 0.00007 -0.00027 0.00045 0.00018 1.86180 A21 1.96037 0.00038 0.00062 0.00062 0.00124 1.96161 A22 1.88620 -0.00003 -0.00013 0.00005 -0.00008 1.88612 A23 1.87143 -0.00020 -0.00021 -0.00020 -0.00040 1.87103 A24 1.89891 -0.00015 0.00018 -0.00040 -0.00023 1.89868 A25 1.94406 -0.00005 -0.00019 0.00008 -0.00011 1.94394 A26 1.90127 0.00004 -0.00030 -0.00016 -0.00046 1.90081 A27 2.15184 -0.00009 -0.00026 0.00022 -0.00004 2.15181 A28 2.10929 0.00000 0.00017 -0.00033 -0.00015 2.10914 A29 2.02202 0.00009 0.00008 0.00011 0.00020 2.02221 A30 1.93480 0.00002 0.00004 -0.00005 -0.00001 1.93479 A31 1.93235 0.00002 0.00001 0.00013 0.00014 1.93249 A32 1.91431 -0.00007 0.00014 -0.00017 -0.00003 1.91428 A33 1.89882 -0.00000 -0.00007 0.00014 0.00007 1.89889 A34 1.89471 0.00003 -0.00010 -0.00002 -0.00012 1.89458 A35 1.88781 0.00001 -0.00002 -0.00003 -0.00005 1.88776 A36 1.97653 0.00008 0.00006 0.00012 0.00018 1.97670 A37 2.09941 0.00019 -0.00003 0.00079 0.00076 2.10017 A38 2.20664 -0.00027 -0.00004 -0.00095 -0.00099 2.20565 A39 2.08526 -0.00002 -0.00004 -0.00003 -0.00007 2.08519 A40 2.03192 0.00011 0.00010 0.00016 0.00026 2.03218 A41 2.16600 -0.00009 -0.00006 -0.00013 -0.00019 2.16582 A42 2.13618 0.00000 -0.00002 0.00002 -0.00001 2.13617 A43 2.06556 -0.00007 -0.00001 -0.00048 -0.00049 2.06507 A44 2.08141 0.00007 0.00004 0.00046 0.00050 2.08191 A45 1.99515 0.00022 -0.00002 0.00066 0.00064 1.99580 A46 2.08306 0.00001 -0.00021 -0.00007 -0.00029 2.08277 A47 2.20494 -0.00023 0.00023 -0.00061 -0.00039 2.20456 A48 2.04291 -0.00003 -0.00017 0.00002 -0.00015 2.04275 A49 2.11220 0.00005 -0.00002 0.00020 0.00018 2.11238 A50 2.12808 -0.00002 0.00019 -0.00022 -0.00002 2.12806 A51 2.06420 -0.00008 -0.00018 -0.00010 -0.00027 2.06393 A52 2.11819 0.00005 -0.00007 0.00017 0.00010 2.11830 A53 2.10080 0.00003 0.00025 -0.00008 0.00017 2.10096 A54 1.92544 0.00014 0.00002 0.00010 0.00012 1.92556 A55 2.14685 -0.00004 0.00008 -0.00005 0.00003 2.14689 A56 2.21089 -0.00010 -0.00010 -0.00006 -0.00016 2.21073 A57 1.92799 -0.00016 -0.00015 -0.00061 -0.00076 1.92723 A58 2.09950 0.00025 0.00032 0.00129 0.00161 2.10111 A59 2.25564 -0.00009 -0.00016 -0.00075 -0.00091 2.25473 A60 2.06605 -0.00006 -0.00019 -0.00006 -0.00026 2.06579 A61 2.08208 -0.00004 -0.00015 -0.00002 -0.00017 2.08191 A62 2.13506 0.00010 0.00035 0.00008 0.00043 2.13548 A63 2.12210 -0.00022 0.00023 -0.00064 -0.00041 2.12170 A64 2.09467 0.00004 -0.00018 0.00006 -0.00012 2.09455 A65 2.06642 0.00018 -0.00005 0.00057 0.00053 2.06694 A66 1.99593 0.00003 -0.00005 -0.00000 -0.00005 1.99588 A67 2.12759 -0.00004 0.00010 -0.00007 0.00003 2.12762 A68 2.15967 0.00001 -0.00005 0.00007 0.00002 2.15969 A69 2.11273 -0.00004 0.00003 -0.00012 -0.00008 2.11265 A70 2.10370 -0.00021 -0.00019 -0.00151 -0.00171 2.10199 A71 2.06674 0.00025 0.00016 0.00162 0.00178 2.06852 A72 2.11297 -0.00012 0.00002 -0.00043 -0.00041 2.11256 A73 2.07868 0.00012 0.00022 0.00065 0.00087 2.07955 A74 2.09153 -0.00000 -0.00024 -0.00022 -0.00046 2.09107 A75 2.09346 -0.00014 -0.00001 -0.00043 -0.00044 2.09303 A76 2.09571 0.00011 0.00004 0.00061 0.00066 2.09636 A77 2.09401 0.00003 -0.00004 -0.00019 -0.00022 2.09379 A78 2.09300 -0.00006 -0.00001 -0.00013 -0.00014 2.09286 A79 2.09692 0.00001 0.00001 0.00006 0.00006 2.09698 A80 2.09327 0.00005 0.00001 0.00007 0.00008 2.09335 A81 2.08778 0.00018 0.00002 0.00052 0.00053 2.08831 A82 2.09740 -0.00014 -0.00000 -0.00049 -0.00049 2.09691 A83 2.09800 -0.00004 -0.00001 -0.00003 -0.00004 2.09796 A84 3.14144 0.00001 0.00023 0.00008 0.00030 3.14174 A85 3.14232 -0.00005 -0.00027 -0.00015 -0.00042 3.14191 D1 0.00773 0.00012 0.00095 0.00266 0.00362 0.01134 D2 3.11421 0.00007 0.00046 0.00156 0.00202 3.11623 D3 -0.00223 -0.00010 -0.00069 -0.00149 -0.00218 -0.00441 D4 -3.13449 -0.00002 -0.00170 0.00470 0.00301 -3.13148 D5 -2.78049 0.00006 0.00157 0.00355 0.00512 -2.77537 D6 -0.69936 -0.00015 0.00119 0.00241 0.00360 -0.69577 D7 1.42582 -0.00003 0.00142 0.00321 0.00463 1.43045 D8 -3.13391 -0.00007 -0.00179 -0.00381 -0.00559 -3.13951 D9 -0.00287 -0.00009 0.00030 -0.00026 0.00004 -0.00283 D10 -0.99457 -0.00009 -0.00438 -0.00887 -0.01326 -1.00782 D11 1.10029 -0.00006 -0.00387 -0.00896 -0.01283 1.08746 D12 -3.13578 -0.00013 -0.00440 -0.00923 -0.01362 3.13378 D13 2.16004 -0.00006 -0.00695 -0.01324 -0.02020 2.13984 D14 -2.02829 -0.00003 -0.00644 -0.01333 -0.01977 -2.04806 D15 0.01883 -0.00010 -0.00697 -0.01360 -0.02057 -0.00174 D16 -0.00043 0.00009 -0.00090 -0.00008 -0.00098 -0.00141 D17 -3.13902 0.00007 0.00042 0.00136 0.00178 -3.13724 D18 3.12931 0.00006 0.00144 0.00390 0.00534 3.13465 D19 -0.00928 0.00004 0.00276 0.00534 0.00810 -0.00118 D20 -0.01098 -0.00010 -0.00094 -0.00305 -0.00400 -0.01497 D21 -3.11489 -0.00006 -0.00041 -0.00192 -0.00233 -3.11722 D22 0.00938 0.00002 0.00040 0.00191 0.00231 0.01169 D23 -3.14001 0.00002 0.00109 -0.00193 -0.00084 -3.14085 D24 0.00533 0.00007 0.00039 0.00053 0.00092 0.00626 D25 -3.13822 0.00002 -0.00048 -0.00034 -0.00081 -3.13903 D26 0.00344 -0.00004 0.00106 0.00038 0.00144 0.00488 D27 -3.14129 -0.00002 -0.00032 -0.00113 -0.00145 3.14045 D28 -0.00562 -0.00002 -0.00092 -0.00058 -0.00149 -0.00711 D29 3.13797 0.00003 -0.00003 0.00031 0.00028 3.13825 D30 -0.92659 0.00011 0.00191 0.00023 0.00213 -0.92445 D31 1.26271 0.00003 0.00207 -0.00088 0.00119 1.26391 D32 -2.97947 0.00003 0.00187 -0.00062 0.00124 -2.97823 D33 -2.99437 0.00002 0.00187 0.00013 0.00200 -2.99237 D34 -0.80507 -0.00007 0.00204 -0.00097 0.00106 -0.80401 D35 1.23594 -0.00007 0.00183 -0.00072 0.00111 1.23704 D36 1.16101 0.00007 0.00195 0.00011 0.00206 1.16307 D37 -2.93288 -0.00002 0.00212 -0.00100 0.00112 -2.93176 D38 -0.89187 -0.00002 0.00191 -0.00074 0.00117 -0.89070 D39 1.13883 0.00012 -0.00107 0.00207 0.00100 1.13982 D40 -0.94863 0.00002 -0.00142 0.00189 0.00047 -0.94816 D41 -3.04468 0.00009 -0.00104 0.00230 0.00126 -3.04342 D42 -3.09517 0.00001 -0.00132 0.00150 0.00018 -3.09499 D43 1.10056 -0.00010 -0.00167 0.00132 -0.00035 1.10021 D44 -0.99549 -0.00002 -0.00129 0.00173 0.00044 -0.99505 D45 -0.98178 0.00004 -0.00131 0.00160 0.00029 -0.98149 D46 -3.06924 -0.00006 -0.00166 0.00142 -0.00024 -3.06948 D47 1.11789 0.00001 -0.00128 0.00183 0.00055 1.11845 D48 -3.10382 -0.00011 -0.00168 -0.00137 -0.00305 -3.10687 D49 0.04685 -0.00011 -0.00198 -0.00167 -0.00365 0.04321 D50 1.12490 -0.00005 -0.00161 -0.00122 -0.00282 1.12208 D51 -2.00761 -0.00005 -0.00190 -0.00152 -0.00342 -2.01103 D52 -0.99689 0.00015 -0.00130 -0.00032 -0.00161 -0.99850 D53 2.15378 0.00015 -0.00159 -0.00062 -0.00221 2.15158 D54 1.13063 -0.00002 -0.00066 -0.00271 -0.00338 1.12725 D55 -0.97847 -0.00005 -0.00061 -0.00294 -0.00355 -0.98202 D56 -3.06047 -0.00003 -0.00067 -0.00288 -0.00355 -3.06403 D57 -1.09140 0.00003 -0.00068 -0.00179 -0.00247 -1.09387 D58 3.08269 0.00001 -0.00062 -0.00202 -0.00264 3.08005 D59 1.00068 0.00003 -0.00069 -0.00196 -0.00265 0.99804 D60 -3.11959 -0.00000 -0.00031 -0.00226 -0.00257 -3.12216 D61 1.05450 -0.00002 -0.00026 -0.00249 -0.00275 1.05176 D62 -1.02750 -0.00000 -0.00032 -0.00243 -0.00275 -1.03025 D63 1.92488 -0.00004 0.00059 -0.00222 -0.00163 1.92325 D64 -1.25680 -0.00009 0.00003 -0.00345 -0.00342 -1.26022 D65 -2.15513 0.00002 0.00077 -0.00273 -0.00196 -2.15708 D66 0.94637 -0.00003 0.00021 -0.00395 -0.00375 0.94263 D67 -0.11142 0.00003 0.00045 -0.00216 -0.00170 -0.11312 D68 2.99008 -0.00002 -0.00011 -0.00338 -0.00349 2.98659 D69 0.00500 0.00001 0.00005 0.00054 0.00059 0.00559 D70 -3.13701 0.00002 -0.00004 0.00065 0.00060 -3.13641 D71 3.13793 0.00001 0.00033 0.00082 0.00116 3.13909 D72 -0.00408 0.00002 0.00024 0.00093 0.00117 -0.00291 D73 3.13669 -0.00001 -0.00002 -0.00041 -0.00043 3.13626 D74 0.00412 -0.00001 -0.00004 -0.00043 -0.00047 0.00365 D75 0.00353 -0.00001 -0.00029 -0.00069 -0.00098 0.00255 D76 -3.12904 -0.00002 -0.00031 -0.00071 -0.00102 -3.13006 D77 -3.13996 -0.00001 -0.00013 -0.00040 -0.00053 -3.14049 D78 0.00185 -0.00000 -0.00014 -0.00027 -0.00040 0.00145 D79 0.00204 -0.00001 -0.00004 -0.00051 -0.00054 0.00150 D80 -3.13933 -0.00001 -0.00005 -0.00037 -0.00041 -3.13975 D81 -0.00106 -0.00000 0.00015 0.00005 0.00020 -0.00087 D82 -3.14057 0.00001 0.00004 0.00019 0.00023 -3.14034 D83 3.13143 0.00000 0.00016 0.00008 0.00024 3.13167 D84 -0.00808 0.00001 0.00006 0.00021 0.00027 -0.00781 D85 -0.00331 0.00007 0.00033 0.00015 0.00049 -0.00282 D86 3.12788 -0.00001 0.00146 -0.00673 -0.00527 3.12261 D87 -3.13646 0.00007 -0.00041 0.00431 0.00389 -3.13257 D88 -0.00527 -0.00001 0.00071 -0.00258 -0.00187 -0.00714 D89 3.06743 -0.00000 0.01446 -0.04875 -0.03428 3.03314 D90 -0.07454 -0.00001 0.01497 -0.04975 -0.03478 -0.10933 D91 -0.08299 -0.00000 0.01524 -0.05308 -0.03784 -0.12083 D92 3.05822 -0.00001 0.01574 -0.05408 -0.03834 3.01989 D93 -3.14109 -0.00001 0.00007 -0.00013 -0.00006 -3.14115 D94 0.00075 -0.00000 -0.00013 -0.00021 -0.00033 0.00042 D95 0.00028 -0.00001 0.00008 -0.00027 -0.00018 0.00009 D96 -3.14106 -0.00001 -0.00012 -0.00034 -0.00046 -3.14153 D97 3.14064 0.00001 -0.00013 0.00034 0.00021 3.14086 D98 -0.00120 0.00001 0.00008 0.00042 0.00050 -0.00071 D99 -0.00302 0.00001 -0.00002 0.00020 0.00018 -0.00283 D100 3.13832 0.00000 0.00018 0.00028 0.00047 3.13879 D101 3.13736 -0.00001 0.00069 -0.00388 -0.00319 3.13416 D102 -0.00786 -0.00004 0.00142 -0.00802 -0.00660 -0.01446 D103 -0.00386 -0.00001 0.00019 -0.00290 -0.00270 -0.00656 D104 3.13411 -0.00003 0.00092 -0.00704 -0.00612 3.12799 D105 -3.13776 0.00002 -0.00057 0.00380 0.00323 -3.13453 D106 0.00166 0.00002 -0.00037 0.00322 0.00284 0.00450 D107 0.00347 0.00001 -0.00009 0.00283 0.00275 0.00622 D108 -3.14030 0.00002 0.00011 0.00225 0.00236 -3.13794 D109 0.00205 -0.00001 -0.00023 0.00082 0.00059 0.00264 D110 3.14123 -0.00001 0.00013 -0.00086 -0.00073 3.14050 D111 -3.13600 0.00001 -0.00095 0.00489 0.00394 -3.13206 D112 0.00319 0.00001 -0.00059 0.00321 0.00262 0.00581 D113 -0.00126 -0.00000 0.00002 -0.00070 -0.00068 -0.00194 D114 3.14032 -0.00001 0.00008 -0.00161 -0.00153 3.13878 D115 -3.14066 -0.00001 -0.00018 -0.00011 -0.00029 -3.14096 D116 0.00091 -0.00002 -0.00012 -0.00102 -0.00115 -0.00023 D117 0.00025 0.00002 0.00016 0.00137 0.00153 0.00178 D118 3.14030 0.00001 0.00020 0.00077 0.00098 3.14127 D119 -3.13894 0.00002 -0.00020 0.00305 0.00285 -3.13609 D120 0.00111 0.00001 -0.00016 0.00245 0.00229 0.00340 D121 -0.00063 -0.00001 -0.00005 -0.00143 -0.00149 -0.00212 D122 -3.14068 -0.00001 -0.00009 -0.00084 -0.00093 3.14157 D123 3.14097 -0.00000 -0.00012 -0.00052 -0.00064 3.14033 D124 0.00092 0.00000 -0.00016 0.00008 -0.00008 0.00084 Item Value Threshold Converged? Maximum Force 0.000381 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.160201 0.001800 NO RMS Displacement 0.024118 0.001200 NO Predicted change in Energy=-1.063012D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753588 -1.745847 2.525457 2 9 0 -3.580146 -1.184926 1.730973 3 9 0 -7.062880 -1.173430 -1.413206 4 8 0 -0.922258 0.325965 -1.295767 5 7 0 -2.144218 2.070838 0.751470 6 7 0 1.561317 -1.008654 0.201646 7 7 0 -1.828267 2.818719 -0.341021 8 7 0 -3.453147 3.827119 0.851869 9 7 0 8.728404 0.879317 -1.622183 10 6 0 -1.590328 -0.196506 -0.158083 11 6 0 -0.888182 -1.553821 0.211622 12 6 0 -1.454660 0.811497 1.016704 13 6 0 -3.076340 -0.460281 -0.483911 14 6 0 -0.813671 -2.504449 -0.996660 15 6 0 0.484048 -1.378831 0.822652 16 6 0 -3.993079 -0.937532 0.453792 17 6 0 -3.579633 -0.235684 -1.770110 18 6 0 2.667821 -0.971354 1.031246 19 6 0 -5.327872 -1.185523 0.178241 20 6 0 -4.912524 -0.468588 -2.101113 21 6 0 -3.114827 2.690520 1.446266 22 6 0 2.415371 -1.342595 2.328632 23 6 0 -5.759919 -0.940130 -1.113888 24 6 0 3.972673 -0.568211 0.476894 25 6 0 -2.642731 3.857074 -0.237754 26 6 0 5.098221 -0.389468 1.299811 27 6 0 4.113357 -0.354214 -0.904291 28 6 0 6.322015 -0.018749 0.766113 29 6 0 5.333373 0.017513 -1.449931 30 6 0 6.449525 0.187145 -0.617225 31 6 0 7.708385 0.569657 -1.172262 32 1 0 -1.512892 -2.022329 0.973862 33 1 0 -0.397872 1.030649 1.171035 34 1 0 -1.868518 0.405811 1.937004 35 1 0 -0.182055 -2.087303 -1.779885 36 1 0 -1.808589 -2.686440 -1.406817 37 1 0 -0.393422 -3.462931 -0.685104 38 1 0 -1.098760 1.283475 -1.340152 39 1 0 -2.900828 0.123987 -2.530938 40 1 0 -5.996316 -1.554212 0.944655 41 1 0 -5.283937 -0.290199 -3.101837 42 1 0 -3.531188 2.291551 2.358192 43 1 0 3.096439 -1.414911 3.161356 44 1 0 -2.646469 4.653716 -0.965938 45 1 0 5.023424 -0.533439 2.370114 46 1 0 3.254134 -0.485093 -1.547833 47 1 0 7.178904 0.115732 1.414123 48 1 0 5.426132 0.176186 -2.517043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441518 0.000000 3 F 8.771426 4.692061 0.000000 4 O 4.658607 4.302129 6.322122 0.000000 5 N 5.109931 3.690707 6.277288 2.954479 0.000000 6 N 2.568264 5.366987 8.775630 3.192428 4.849389 7 N 5.976449 4.836467 6.669933 2.818903 1.361135 8 N 7.180213 5.090142 6.570101 4.824502 2.192692 9 N 9.364406 12.923047 15.925517 9.672023 11.192312 10 C 3.885330 2.916312 5.698995 1.419020 2.504981 11 C 2.843609 3.113066 6.396223 2.409768 3.873915 12 C 3.700365 3.002262 6.426238 2.422130 1.460061 13 C 5.037591 2.384248 4.155078 2.432563 2.966746 14 C 3.929006 4.102987 6.402948 2.848245 5.075388 15 C 1.762639 4.168970 7.873841 3.061327 4.337403 16 C 5.241757 1.364884 3.600696 3.753308 3.543613 17 C 6.285641 3.627484 3.624881 2.757189 3.706592 18 C 2.548881 6.290653 10.035075 4.470648 5.699905 19 C 6.542747 2.337846 2.354380 4.885358 4.590003 20 C 7.425723 4.119861 2.365174 4.147544 4.716931 21 C 5.984199 3.913650 6.220435 4.232874 1.344927 22 C 1.721300 6.027294 10.191526 5.201935 5.910060 23 C 7.504651 3.592293 1.357103 5.003903 5.061501 24 C 3.993238 7.681023 11.212591 5.282256 6.667558 25 C 7.110769 5.493304 6.798925 4.067942 2.101837 26 C 4.713578 8.725406 12.484689 6.595077 7.668553 27 C 4.998786 8.174636 11.217771 5.096402 6.912283 28 C 6.089790 10.017171 13.610222 7.539872 8.720303 29 C 6.315662 9.540169 12.453385 6.265128 8.060811 30 C 6.786502 10.391867 13.604038 7.404247 8.903597 31 C 8.209987 11.787207 14.875708 8.634966 10.150274 32 H 2.760584 2.355419 6.100909 3.318817 4.147535 33 H 3.296854 3.917802 7.480549 2.618525 2.075513 34 H 3.442579 2.345754 6.379601 3.369361 2.062478 35 H 4.419049 4.968644 6.950926 2.570240 5.248617 36 H 4.786674 3.903675 5.467798 3.142054 5.234744 37 H 3.817291 4.602384 7.088979 3.874056 5.979267 38 H 5.248897 4.656402 6.450771 0.974653 2.467348 39 H 6.512923 4.509834 4.500589 2.341192 3.890616 40 H 6.935190 2.567596 2.615734 5.856673 5.293106 41 H 8.380755 5.201873 2.606954 4.760860 5.502755 42 H 5.889640 3.532944 6.221125 4.901169 2.134000 43 H 2.450069 6.831959 11.144357 6.248722 6.739620 44 H 8.043919 6.498832 7.325324 4.670237 3.142134 45 H 4.441347 8.651840 12.680767 7.037641 7.795983 46 H 4.943069 7.612339 10.340828 4.261878 6.400139 47 H 6.781241 10.842014 14.576837 8.544971 9.548935 48 H 7.138186 10.050438 12.610129 6.466530 8.460678 6 7 8 9 10 6 N 0.000000 7 N 5.141261 0.000000 8 N 6.996595 2.253905 0.000000 9 N 7.632687 10.809531 12.775001 0.000000 10 C 3.274425 3.030126 4.547488 10.477462 0.000000 11 C 2.509452 4.506472 5.995288 10.087701 1.572259 12 C 3.615714 2.451926 3.621477 10.519653 1.553898 13 C 4.720018 3.511402 4.506450 11.934914 1.544012 14 C 3.051869 5.458515 7.104410 10.143586 2.575463 15 C 1.297378 4.931568 6.527195 8.890774 2.581234 16 C 5.560571 4.407670 4.811641 13.017171 2.587802 17 C 5.560096 3.799863 4.837059 12.359323 2.560761 18 C 1.383466 6.038426 7.779702 6.869959 4.488511 19 C 6.891499 5.343296 5.393973 14.320753 3.880786 20 C 6.892386 4.839107 5.413223 13.715726 3.858287 21 C 6.090919 2.205916 1.326509 12.367617 3.637712 22 C 2.316246 6.515524 7.959037 7.771758 4.852102 23 C 7.438805 5.494011 5.649076 14.610963 4.341892 24 C 2.466655 6.766919 8.637264 5.396150 5.611447 25 C 6.445340 1.323705 1.358289 11.835810 4.188724 26 C 3.754870 7.807755 9.544955 4.829709 6.848312 27 C 2.857323 6.759266 8.821543 4.830696 5.754452 28 C 4.895179 8.700809 10.504849 3.507304 7.968119 29 C 4.243717 7.769526 9.849585 3.506937 7.046440 30 C 5.098535 8.690415 10.652256 2.585021 8.062086 31 C 6.493468 9.833462 11.802032 1.157047 9.385181 32 H 3.327854 5.026343 6.164050 10.956420 2.149633 33 H 2.989464 2.744001 4.154133 9.545359 2.166660 34 H 4.095846 3.318605 3.923507 11.188690 2.197627 35 H 2.851191 5.371164 7.253038 9.392656 2.861571 36 H 4.093701 5.607414 7.087502 11.126061 2.794056 37 H 3.260491 6.452620 8.054131 10.145982 3.518504 38 H 3.834972 1.971654 4.101002 9.839514 1.956852 39 H 5.353562 3.634240 5.045951 11.689114 2.729572 40 H 7.613640 6.176416 5.952734 15.143583 4.740477 41 H 7.634571 5.406397 5.994655 14.138700 4.724109 42 H 6.440160 3.234749 2.152457 12.966703 4.035964 43 H 3.358799 7.378550 8.701131 7.737232 5.871028 44 H 7.150605 2.104088 2.153698 12.002686 5.029186 45 H 4.112696 8.095239 9.652554 5.626828 7.088513 46 H 2.490064 6.180807 8.327146 5.642231 5.048119 47 H 5.855906 9.566390 11.275240 3.493303 8.914526 48 H 4.871541 8.021494 10.174501 3.492873 7.411768 11 12 13 14 15 11 C 0.000000 12 C 2.561989 0.000000 13 C 2.543154 2.549336 0.000000 14 C 1.539218 3.931921 3.092120 0.000000 15 C 1.512281 2.931515 3.902205 2.502197 0.000000 16 C 3.174720 3.133615 1.395516 3.829840 4.513919 17 C 3.592862 3.657653 1.399305 3.660063 4.954059 18 C 3.695431 4.491505 5.962574 4.310866 2.231236 19 C 4.455065 4.437666 2.456383 4.847471 5.850730 20 C 4.766740 4.828688 2.446831 4.707987 6.204831 21 C 4.949417 2.543895 3.695214 6.184732 5.468127 22 C 3.929352 4.619351 6.232797 4.778512 2.449346 23 C 5.086002 5.113011 2.797985 5.189047 6.552081 24 C 4.966861 5.625916 7.115011 5.369308 3.598216 25 C 5.705977 3.501530 4.346051 6.662610 6.189984 26 C 6.194909 6.668037 8.367206 6.685611 4.743112 27 C 5.263051 6.004324 7.202757 5.376583 4.147777 28 C 7.392621 7.824882 9.491396 7.759129 5.994571 29 C 6.628544 7.265817 8.478488 6.659722 5.534471 30 C 7.586823 8.095411 9.548771 7.755170 6.333438 31 C 8.962435 9.423982 10.855638 9.061258 7.743857 32 H 1.091224 2.834748 2.647540 2.145765 2.103502 33 H 2.800065 1.090251 3.483664 4.167579 2.589353 34 H 2.788936 1.087571 2.840736 4.264822 3.156152 35 H 2.179293 4.224154 3.564216 1.089215 2.778277 36 H 2.179294 4.270162 2.723001 1.091427 3.454933 37 H 2.166473 4.721558 4.031679 1.091954 2.717858 38 H 3.240771 2.429855 2.772121 3.814135 3.777681 39 H 3.793075 3.892279 2.135999 3.690380 4.996239 40 H 5.160463 5.121368 3.429832 5.615289 6.483885 41 H 5.647868 5.730574 3.428694 5.414605 7.060905 42 H 5.136159 2.881340 3.982087 6.453026 5.652584 43 H 4.959579 5.501720 7.232046 5.810779 3.506483 44 H 6.558334 4.484855 5.154620 7.389142 7.027860 45 H 6.375527 6.753232 8.588189 7.020807 4.869832 46 H 4.625650 5.516406 6.419303 4.574781 3.753844 47 H 8.325341 8.670667 10.445304 8.749770 6.885104 48 H 7.092891 7.761204 8.765315 6.959347 6.164077 16 17 18 19 20 16 C 0.000000 17 C 2.368389 0.000000 18 C 6.685969 6.886180 0.000000 19 C 1.385316 2.784709 8.043916 0.000000 20 C 2.755508 1.392985 8.217425 2.425276 0.000000 21 C 3.862524 4.373075 6.857155 4.639952 5.078934 22 C 6.689344 7.346087 1.372866 8.037827 8.607239 23 C 2.362065 2.383384 8.696515 1.384370 1.383851 24 C 7.974342 7.886502 1.473930 9.325792 9.252176 25 C 5.028908 4.469515 7.288761 5.728072 5.228329 26 C 9.147014 9.206151 2.513476 10.516418 10.572964 27 C 8.240082 7.742466 2.493339 9.539379 9.105602 28 C 10.360641 10.223606 3.785616 11.722919 11.603371 29 C 9.566556 8.922348 3.773495 10.851746 10.278071 30 C 10.557459 10.104055 4.284958 11.883773 11.477285 31 C 11.909657 11.332490 5.712919 13.223029 12.697561 32 H 2.756553 3.872066 4.311172 3.985891 4.840153 33 H 4.160972 4.514149 3.664154 5.495631 5.773799 34 H 2.918604 4.133052 4.826526 4.194367 5.131952 35 H 4.564558 3.869383 4.155670 5.579148 5.010066 36 H 3.360438 3.045453 5.378097 4.141318 3.877541 37 H 4.542274 4.663078 4.304071 5.502794 5.602986 38 H 4.065487 2.940652 4.989480 5.127070 4.265393 39 H 3.350887 1.081203 6.700655 3.865877 2.140752 40 H 2.152719 3.866370 8.684152 1.081730 3.410261 41 H 3.837688 2.163590 8.987591 3.400359 1.082228 42 H 3.777176 4.840676 7.129870 4.479989 5.423270 43 H 7.603950 8.383309 2.217617 8.939832 9.629776 44 H 5.923769 5.042194 7.991985 6.526544 5.715035 45 H 9.226750 9.552104 2.744668 10.600889 10.895831 46 H 7.532151 6.841928 2.689212 8.781842 8.185395 47 H 11.262540 11.225371 4.655988 12.634877 12.605592 48 H 9.939204 9.046068 4.638479 11.169933 10.367089 21 22 23 24 25 21 C 0.000000 22 C 6.901281 0.000000 23 C 5.170350 8.879656 0.000000 24 C 7.860767 2.540432 9.868752 0.000000 25 C 2.102295 7.694627 5.787715 7.991085 0.000000 26 C 8.772795 3.027311 11.136803 1.405703 8.962119 27 C 8.187928 3.783100 9.892866 1.404727 7.988988 28 C 9.841582 4.410885 12.261994 2.430013 9.818168 29 C 9.322286 4.964088 11.139620 2.430480 8.934755 30 C 10.099589 5.224230 12.271428 2.811131 9.812313 31 C 11.335636 6.627893 13.552788 4.239104 10.900734 32 H 5.000030 4.210545 4.854595 5.696741 6.108349 33 H 3.195742 3.858322 6.152756 4.705300 3.874630 34 H 2.648396 4.643491 5.124695 6.099193 4.152130 35 H 6.468136 4.917430 5.733422 4.966131 6.615793 36 H 6.225595 5.796666 4.329944 6.438808 6.699260 37 H 7.057885 4.633329 5.945390 5.365858 7.670853 38 H 3.715969 5.718858 5.169334 5.696475 3.197271 39 H 4.738252 7.350391 3.363745 7.534667 4.388764 40 H 5.154837 8.527406 2.161152 10.028546 6.475078 41 H 5.854482 9.480341 2.144973 9.928214 5.690239 42 H 1.078955 6.969179 5.240835 8.247754 3.158980 43 H 7.640414 1.078199 9.845720 2.948054 8.502108 44 H 3.145191 8.510708 6.403638 8.553556 1.079308 45 H 8.802189 2.731006 11.339496 2.165541 9.211271 46 H 7.720933 4.057809 9.035957 2.150053 7.439337 47 H 10.610913 5.065007 13.225689 3.409706 10.639119 48 H 9.745649 5.903554 11.328846 3.410327 9.157000 26 27 28 29 30 26 C 0.000000 27 C 2.414387 0.000000 28 C 1.385618 2.789437 0.000000 29 C 2.789625 1.387207 2.426845 0.000000 30 C 2.415270 2.415193 1.404377 1.402843 0.000000 31 C 3.720755 3.721501 2.454697 2.454107 1.427974 32 H 6.817572 6.161553 8.089701 7.543677 8.415070 33 H 5.678059 5.155192 6.813375 6.383030 7.127146 34 H 7.040877 6.665840 8.284690 7.968020 8.704122 35 H 6.344169 4.713897 7.284501 5.912619 7.106528 36 H 7.765690 6.384454 8.828643 7.636809 8.779373 37 H 6.598803 5.479345 7.685409 6.744971 7.755874 38 H 6.940513 5.480708 7.823046 6.556451 7.661669 39 H 8.883865 7.216193 9.795496 8.305539 9.544390 40 H 11.161162 10.347177 12.414943 11.686155 12.663757 41 H 11.277126 9.651033 12.236537 10.749454 12.003136 42 H 9.098063 8.722553 10.244892 9.912290 10.625265 43 H 2.919592 4.323042 4.253329 5.321624 5.299759 44 H 9.515648 8.412990 10.259904 9.241564 10.139475 45 H 1.082531 3.403245 2.126985 3.871997 3.387802 46 H 3.393947 1.081453 3.870881 2.141363 3.395358 47 H 2.144187 3.872141 1.082710 3.408583 2.159507 48 H 3.872449 2.146083 3.408770 1.082825 2.157953 31 32 33 34 35 31 C 0.000000 32 H 9.816118 0.000000 33 H 8.450736 3.256198 0.000000 34 H 10.070325 2.636281 1.771985 0.000000 35 H 8.347915 3.059161 4.298387 4.782786 0.000000 36 H 10.061311 2.489199 4.738375 4.554860 1.773065 37 H 9.063022 2.465910 4.861845 4.900870 1.770755 38 H 8.837620 4.056415 2.619394 3.478875 3.520775 39 H 10.705139 4.337817 4.559762 4.594300 3.584077 40 H 14.028934 4.507891 6.170522 4.676020 6.443053 41 H 13.162942 5.816560 6.623874 6.126943 5.568333 42 H 11.906176 4.959783 3.580068 2.549094 6.893093 43 H 6.632406 5.138095 4.706628 5.428155 5.967956 44 H 11.133063 7.043961 4.769639 5.203554 7.223377 45 H 4.579767 6.847608 5.768415 6.969121 6.836227 46 H 4.592810 5.607724 4.798632 6.259342 3.798463 47 H 2.678765 8.961722 7.635686 9.067161 8.320984 48 H 2.678046 8.072790 6.946297 8.550040 6.092500 36 37 38 39 40 36 H 0.000000 37 H 1.768193 0.000000 38 H 4.033427 4.843032 0.000000 39 H 3.217939 4.749754 2.451496 0.000000 40 H 4.934412 6.139360 6.104004 4.947539 0.000000 41 H 4.548967 6.310623 4.805797 2.485294 4.298756 42 H 6.474800 7.226429 4.539898 5.385098 4.781719 43 H 6.822338 5.582900 6.718970 8.410566 9.360094 44 H 7.400967 8.428229 3.727460 4.799205 7.308229 45 H 8.097964 6.874482 7.385688 9.340572 11.158342 46 H 5.522407 4.787117 4.703047 6.262669 9.639831 47 H 9.827762 8.634449 8.801670 10.824258 13.288926 48 H 7.859289 7.103970 6.722007 8.327135 12.060263 41 42 43 44 45 41 H 0.000000 42 H 6.288838 0.000000 43 H 10.522512 7.635992 0.000000 44 H 5.996716 4.172816 9.319001 0.000000 45 H 11.672322 9.009001 2.261930 9.841904 0.000000 46 H 8.680528 8.307068 4.802697 7.846214 4.299190 47 H 13.262017 10.969573 4.697044 11.081333 2.445698 48 H 10.736158 10.415194 6.340606 9.360613 4.954800 46 47 48 46 H 0.000000 47 H 4.953585 0.000000 48 H 2.468650 4.304640 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2698742 0.0614209 0.0587114 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 3072.1804963782 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.05D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.75D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-24775.chk" B after Tr= 0.000037 -0.001187 0.000403 Rot= 1.000000 -0.000562 -0.000092 0.000170 Ang= -0.07 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 1.20D-14 for 1095. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 3506 3331. Iteration 1 A^-1*A deviation from unit magnitude is 1.20D-14 for 1095. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1290 573. Error on total polarization charges = 0.02259 SCF Done: E(RB3LYP) = -1795.82581373 A.U. after 12 cycles NFock= 12 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 -0.000053883 0.000072943 -0.000100702 2 9 -0.000011768 0.000042297 -0.000114790 3 9 -0.000054073 -0.000030218 -0.000007418 4 8 0.000074719 0.000193459 -0.000072567 5 7 0.000082181 -0.000249876 -0.000073938 6 7 0.000185741 0.000156764 -0.000154717 7 7 0.000206563 -0.000079828 -0.000153160 8 7 -0.000160686 -0.000045696 -0.000099697 9 7 0.000061437 0.000016976 -0.000015299 10 6 -0.000134740 0.000027982 0.000186723 11 6 -0.000021426 -0.000132028 -0.000071578 12 6 -0.000124006 0.000048773 0.000017093 13 6 -0.000005025 0.000073349 -0.000174870 14 6 0.000007107 -0.000002831 -0.000079483 15 6 0.000029482 -0.000174705 0.000313801 16 6 -0.000100684 -0.000090356 0.000236808 17 6 0.000040834 -0.000027447 0.000050399 18 6 -0.000277182 -0.000137295 -0.000063927 19 6 0.000194003 -0.000020045 0.000158260 20 6 -0.000062140 -0.000001812 0.000018044 21 6 0.000031408 0.000175887 0.000077550 22 6 0.000184487 0.000017096 0.000058353 23 6 0.000091228 0.000106616 -0.000171461 24 6 0.000118960 0.000072962 0.000041384 25 6 -0.000099828 0.000033167 0.000255764 26 6 -0.000012699 -0.000017113 0.000086760 27 6 -0.000017382 -0.000009452 -0.000150003 28 6 0.000061012 0.000006021 0.000099152 29 6 -0.000015170 -0.000007404 -0.000027938 30 6 -0.000041679 0.000007825 -0.000039993 31 6 -0.000107770 -0.000032135 0.000030742 32 1 -0.000006868 0.000069285 -0.000047696 33 1 -0.000035353 -0.000018429 -0.000084972 34 1 0.000027593 0.000004599 0.000038061 35 1 0.000003781 0.000009115 -0.000004359 36 1 0.000020531 0.000010834 0.000024717 37 1 -0.000026858 0.000035196 0.000047300 38 1 -0.000006454 -0.000118051 0.000047163 39 1 0.000010585 -0.000008079 -0.000004808 40 1 -0.000026522 0.000000903 -0.000014705 41 1 -0.000018014 -0.000004005 -0.000010510 42 1 0.000018276 0.000058640 -0.000015225 43 1 0.000050880 0.000037970 -0.000030388 44 1 0.000013644 -0.000028873 -0.000008457 45 1 -0.000069035 -0.000044211 -0.000003412 46 1 -0.000010931 0.000002840 0.000020371 47 1 0.000000371 -0.000004699 0.000000743 48 1 -0.000014650 0.000003091 -0.000013113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313801 RMS 0.000091875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000254960 RMS 0.000059291 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -7.96D-06 DEPred=-1.06D-05 R= 7.48D-01 TightC=F SS= 1.41D+00 RLast= 8.81D-02 DXNew= 5.3237D-01 2.6418D-01 Trust test= 7.48D-01 RLast= 8.81D-02 DXMaxT set to 3.17D-01 ITU= 1 -1 1 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00076 0.00238 0.00309 0.00379 0.00541 Eigenvalues --- 0.00711 0.00890 0.01224 0.01471 0.01498 Eigenvalues --- 0.01547 0.01761 0.01818 0.02002 0.02049 Eigenvalues --- 0.02106 0.02113 0.02124 0.02136 0.02153 Eigenvalues --- 0.02156 0.02161 0.02182 0.02193 0.02225 Eigenvalues --- 0.02238 0.02280 0.02282 0.02288 0.02301 Eigenvalues --- 0.02468 0.02472 0.02676 0.02911 0.03560 Eigenvalues --- 0.03908 0.04696 0.04828 0.04942 0.05433 Eigenvalues --- 0.05469 0.05561 0.05645 0.06011 0.06342 Eigenvalues --- 0.06978 0.07589 0.09066 0.09410 0.12201 Eigenvalues --- 0.13855 0.15264 0.15463 0.15956 0.16000 Eigenvalues --- 0.16001 0.16002 0.16007 0.16014 0.16017 Eigenvalues --- 0.16028 0.16062 0.16160 0.16337 0.16924 Eigenvalues --- 0.18044 0.18969 0.19337 0.20483 0.21782 Eigenvalues --- 0.22390 0.22454 0.22648 0.23779 0.23925 Eigenvalues --- 0.23971 0.24377 0.24721 0.24928 0.24974 Eigenvalues --- 0.25001 0.25174 0.25660 0.25842 0.26229 Eigenvalues --- 0.26799 0.26997 0.27340 0.28638 0.30634 Eigenvalues --- 0.30953 0.31866 0.32584 0.33632 0.34580 Eigenvalues --- 0.34710 0.34880 0.34921 0.35105 0.35263 Eigenvalues --- 0.35451 0.35622 0.35631 0.35664 0.35724 Eigenvalues --- 0.35790 0.35857 0.36089 0.36125 0.36419 Eigenvalues --- 0.36498 0.39271 0.40135 0.41216 0.41748 Eigenvalues --- 0.42034 0.42737 0.43972 0.44771 0.45361 Eigenvalues --- 0.45872 0.46227 0.46672 0.47139 0.47463 Eigenvalues --- 0.47777 0.48191 0.48599 0.50028 0.50828 Eigenvalues --- 0.51056 0.51938 0.53414 0.54814 0.60161 Eigenvalues --- 0.61923 0.64744 1.29217 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 RFO step: Lambda=-8.25407630D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.52797 -0.63341 2.24291 -1.09179 -0.04568 Iteration 1 RMS(Cart)= 0.00517271 RMS(Int)= 0.00000542 Iteration 2 RMS(Cart)= 0.00000818 RMS(Int)= 0.00000282 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33091 -0.00007 0.00016 -0.00118 -0.00102 3.32988 R2 3.25279 0.00005 0.00009 0.00046 0.00055 3.25333 R3 2.57926 -0.00012 -0.00007 -0.00040 -0.00047 2.57879 R4 2.56455 0.00006 -0.00022 0.00059 0.00037 2.56493 R5 2.68156 0.00008 -0.00008 0.00063 0.00055 2.68211 R6 1.84183 -0.00012 -0.00008 -0.00000 -0.00008 1.84174 R7 2.57217 0.00002 -0.00009 0.00023 0.00014 2.57231 R8 2.75912 -0.00016 -0.00005 -0.00030 -0.00035 2.75877 R9 2.54154 0.00015 0.00016 -0.00009 0.00008 2.54162 R10 2.45169 0.00015 0.00014 0.00026 0.00040 2.45209 R11 2.61437 -0.00014 -0.00009 -0.00052 -0.00061 2.61377 R12 2.50144 0.00013 0.00006 0.00020 0.00027 2.50171 R13 2.50674 -0.00006 -0.00002 -0.00010 -0.00012 2.50662 R14 2.56679 -0.00007 -0.00001 -0.00034 -0.00035 2.56644 R15 2.18650 0.00006 0.00009 -0.00013 -0.00003 2.18647 R16 2.97114 0.00004 -0.00008 0.00004 -0.00004 2.97110 R17 2.93644 -0.00011 -0.00007 -0.00023 -0.00031 2.93613 R18 2.91776 -0.00006 -0.00026 0.00033 0.00007 2.91783 R19 2.90870 -0.00002 -0.00012 0.00013 0.00000 2.90870 R20 2.85780 0.00009 0.00005 0.00024 0.00029 2.85808 R21 2.06212 -0.00006 -0.00010 0.00006 -0.00003 2.06208 R22 2.06028 -0.00005 -0.00000 -0.00004 -0.00004 2.06023 R23 2.05521 0.00002 0.00001 -0.00000 0.00000 2.05522 R24 2.63714 0.00007 -0.00006 0.00047 0.00041 2.63755 R25 2.64430 -0.00004 -0.00001 -0.00031 -0.00032 2.64398 R26 2.05832 0.00001 0.00005 -0.00011 -0.00006 2.05826 R27 2.06250 -0.00003 -0.00009 -0.00001 -0.00010 2.06239 R28 2.06349 -0.00003 -0.00002 -0.00005 -0.00007 2.06343 R29 2.61787 -0.00013 -0.00016 -0.00011 -0.00027 2.61760 R30 2.63236 0.00000 -0.00006 0.00028 0.00022 2.63258 R31 2.04318 0.00001 0.00001 -0.00000 0.00000 2.04318 R32 2.59434 -0.00006 -0.00006 0.00019 0.00013 2.59447 R33 2.78532 -0.00006 -0.00003 0.00040 0.00037 2.78570 R34 2.61608 0.00017 0.00021 0.00010 0.00031 2.61639 R35 2.04417 0.00000 0.00002 -0.00002 -0.00000 2.04417 R36 2.61510 -0.00007 0.00004 -0.00043 -0.00039 2.61471 R37 2.04512 0.00002 0.00003 -0.00003 0.00000 2.04512 R38 2.03893 -0.00004 -0.00006 0.00001 -0.00005 2.03888 R39 2.03750 0.00001 0.00006 -0.00007 -0.00000 2.03750 R40 2.65639 -0.00005 -0.00004 -0.00001 -0.00005 2.65634 R41 2.65455 0.00006 0.00000 0.00006 0.00006 2.65461 R42 2.03960 -0.00002 -0.00002 -0.00001 -0.00002 2.03957 R43 2.61844 -0.00002 0.00013 -0.00022 -0.00009 2.61835 R44 2.04569 0.00001 -0.00016 0.00004 -0.00012 2.04557 R45 2.62144 -0.00005 -0.00005 0.00001 -0.00004 2.62140 R46 2.04365 -0.00000 0.00003 -0.00004 -0.00001 2.04364 R47 2.65389 0.00010 0.00003 0.00008 0.00011 2.65400 R48 2.04603 0.00000 -0.00003 0.00006 0.00003 2.04605 R49 2.65099 0.00005 0.00010 -0.00010 -0.00000 2.65099 R50 2.04624 0.00001 -0.00003 0.00009 0.00005 2.04629 R51 2.69848 -0.00005 -0.00011 0.00013 0.00002 2.69850 A1 1.55918 -0.00001 -0.00003 0.00016 0.00012 1.55930 A2 1.88911 -0.00009 -0.00057 -0.00030 -0.00087 1.88824 A3 2.10609 -0.00008 0.00038 -0.00046 -0.00010 2.10600 A4 1.90604 -0.00001 -0.00014 0.00027 0.00011 1.90615 A5 2.27104 0.00009 -0.00019 0.00020 -0.00001 2.27103 A6 1.96576 -0.00013 -0.00028 -0.00004 -0.00032 1.96544 A7 1.79832 -0.00012 0.00006 -0.00059 -0.00052 1.79780 A8 1.79896 -0.00006 -0.00013 -0.00013 -0.00026 1.79870 A9 1.87143 -0.00000 -0.00014 -0.00026 -0.00040 1.87103 A10 1.90306 -0.00008 0.00018 -0.00144 -0.00126 1.90181 A11 1.92498 0.00003 0.00004 0.00027 0.00031 1.92529 A12 1.92117 0.00010 -0.00018 0.00073 0.00054 1.92171 A13 1.90916 -0.00004 0.00002 0.00019 0.00021 1.90937 A14 1.93306 -0.00001 0.00007 0.00049 0.00057 1.93363 A15 1.95002 -0.00001 0.00011 0.00009 0.00019 1.95022 A16 1.98269 0.00004 -0.00013 -0.00016 -0.00029 1.98239 A17 1.85379 -0.00004 -0.00039 0.00017 -0.00022 1.85357 A18 1.92273 -0.00005 -0.00032 0.00015 -0.00017 1.92257 A19 1.88692 0.00002 0.00032 -0.00005 0.00027 1.88719 A20 1.86180 0.00003 0.00046 -0.00021 0.00025 1.86205 A21 1.96161 -0.00024 -0.00019 -0.00058 -0.00077 1.96084 A22 1.88612 0.00008 0.00026 0.00001 0.00027 1.88638 A23 1.87103 0.00008 -0.00006 0.00020 0.00014 1.87117 A24 1.89868 -0.00002 -0.00025 -0.00060 -0.00086 1.89783 A25 1.94394 0.00012 0.00022 0.00079 0.00101 1.94495 A26 1.90081 -0.00002 0.00004 0.00020 0.00024 1.90104 A27 2.15181 -0.00008 -0.00003 -0.00055 -0.00058 2.15122 A28 2.10914 -0.00000 -0.00006 0.00025 0.00019 2.10933 A29 2.02221 0.00008 0.00008 0.00030 0.00038 2.02260 A30 1.93479 0.00001 0.00017 -0.00020 -0.00003 1.93476 A31 1.93249 -0.00001 0.00002 -0.00005 -0.00002 1.93246 A32 1.91428 -0.00008 -0.00032 -0.00006 -0.00038 1.91390 A33 1.89889 0.00001 0.00008 0.00009 0.00018 1.89907 A34 1.89458 0.00004 0.00005 0.00018 0.00023 1.89481 A35 1.88776 0.00003 -0.00000 0.00004 0.00004 1.88780 A36 1.97670 0.00005 0.00011 0.00018 0.00029 1.97699 A37 2.10017 0.00012 0.00029 0.00061 0.00090 2.10107 A38 2.20565 -0.00017 -0.00041 -0.00074 -0.00115 2.20451 A39 2.08519 -0.00000 -0.00009 0.00005 -0.00004 2.08515 A40 2.03218 0.00007 0.00017 0.00026 0.00043 2.03261 A41 2.16582 -0.00007 -0.00008 -0.00031 -0.00039 2.16542 A42 2.13617 -0.00001 0.00001 -0.00006 -0.00006 2.13612 A43 2.06507 -0.00000 0.00014 -0.00024 -0.00010 2.06497 A44 2.08191 0.00001 -0.00015 0.00030 0.00015 2.08206 A45 1.99580 0.00017 0.00034 0.00012 0.00046 1.99626 A46 2.08277 0.00009 0.00011 -0.00012 -0.00002 2.08275 A47 2.20456 -0.00025 -0.00044 0.00000 -0.00044 2.20412 A48 2.04275 -0.00000 0.00010 -0.00015 -0.00006 2.04270 A49 2.11238 0.00003 0.00014 0.00025 0.00040 2.11277 A50 2.12806 -0.00003 -0.00024 -0.00010 -0.00034 2.12771 A51 2.06393 -0.00004 -0.00000 -0.00028 -0.00028 2.06365 A52 2.11830 0.00004 0.00005 0.00016 0.00021 2.11850 A53 2.10096 0.00001 -0.00005 0.00012 0.00007 2.10103 A54 1.92556 0.00005 0.00016 -0.00003 0.00013 1.92569 A55 2.14689 0.00001 -0.00017 0.00039 0.00021 2.14710 A56 2.21073 -0.00006 0.00003 -0.00036 -0.00034 2.21038 A57 1.92723 -0.00007 -0.00014 -0.00040 -0.00053 1.92670 A58 2.10111 0.00010 0.00020 0.00058 0.00077 2.10188 A59 2.25473 -0.00003 -0.00005 -0.00017 -0.00022 2.25451 A60 2.06579 -0.00003 0.00003 -0.00039 -0.00037 2.06543 A61 2.08191 -0.00001 0.00008 -0.00011 -0.00003 2.08188 A62 2.13548 0.00004 -0.00011 0.00051 0.00040 2.13588 A63 2.12170 -0.00022 -0.00027 -0.00006 -0.00033 2.12137 A64 2.09455 0.00007 0.00003 -0.00012 -0.00009 2.09445 A65 2.06694 0.00015 0.00024 0.00018 0.00042 2.06736 A66 1.99588 0.00014 0.00007 0.00048 0.00054 1.99642 A67 2.12762 -0.00010 -0.00018 -0.00032 -0.00049 2.12712 A68 2.15969 -0.00004 0.00011 -0.00016 -0.00005 2.15964 A69 2.11265 -0.00005 -0.00004 -0.00006 -0.00011 2.11254 A70 2.10199 -0.00005 -0.00041 -0.00018 -0.00059 2.10140 A71 2.06852 0.00010 0.00046 0.00024 0.00070 2.06922 A72 2.11256 -0.00008 -0.00011 -0.00022 -0.00033 2.11223 A73 2.07955 0.00002 0.00008 0.00003 0.00011 2.07966 A74 2.09107 0.00006 0.00003 0.00019 0.00022 2.09129 A75 2.09303 -0.00007 -0.00024 -0.00001 -0.00025 2.09278 A76 2.09636 0.00003 0.00022 0.00014 0.00035 2.09672 A77 2.09379 0.00004 0.00003 -0.00013 -0.00011 2.09368 A78 2.09286 -0.00004 -0.00012 0.00008 -0.00004 2.09281 A79 2.09698 0.00001 0.00007 -0.00005 0.00002 2.09700 A80 2.09335 0.00003 0.00005 -0.00003 0.00002 2.09337 A81 2.08831 0.00009 0.00029 0.00003 0.00031 2.08863 A82 2.09691 -0.00006 -0.00021 -0.00009 -0.00030 2.09661 A83 2.09796 -0.00003 -0.00008 0.00006 -0.00002 2.09794 A84 3.14174 -0.00003 -0.00027 -0.00004 -0.00032 3.14142 A85 3.14191 0.00000 0.00008 -0.00066 -0.00058 3.14133 D1 0.01134 -0.00003 0.00057 -0.00172 -0.00115 0.01020 D2 3.11623 -0.00002 0.00028 -0.00018 0.00010 3.11633 D3 -0.00441 0.00002 -0.00075 0.00160 0.00085 -0.00356 D4 -3.13148 -0.00001 -0.00065 0.00049 -0.00015 -3.13163 D5 -2.77537 -0.00003 -0.00306 -0.00217 -0.00523 -2.78061 D6 -0.69577 0.00004 -0.00326 -0.00224 -0.00550 -0.70127 D7 1.43045 -0.00000 -0.00302 -0.00239 -0.00542 1.42503 D8 -3.13951 -0.00004 0.00048 -0.00105 -0.00056 -3.14007 D9 -0.00283 -0.00004 -0.00097 0.00085 -0.00012 -0.00295 D10 -1.00782 0.00007 0.00184 0.00070 0.00254 -1.00529 D11 1.08746 -0.00005 0.00158 -0.00040 0.00117 1.08863 D12 3.13378 0.00002 0.00173 -0.00006 0.00166 3.13545 D13 2.13984 0.00007 0.00364 -0.00165 0.00199 2.14183 D14 -2.04806 -0.00005 0.00338 -0.00275 0.00063 -2.04743 D15 -0.00174 0.00001 0.00353 -0.00241 0.00112 -0.00062 D16 -0.00141 0.00008 0.00122 -0.00023 0.00099 -0.00042 D17 -3.13724 0.00002 0.00026 -0.00028 -0.00002 -3.13726 D18 3.13465 0.00009 -0.00043 0.00191 0.00148 3.13614 D19 -0.00118 0.00002 -0.00139 0.00185 0.00047 -0.00070 D20 -0.01497 0.00004 -0.00021 0.00132 0.00111 -0.01386 D21 -3.11722 0.00002 0.00008 -0.00036 -0.00028 -3.11750 D22 0.01169 -0.00002 -0.00039 -0.00005 -0.00044 0.01125 D23 -3.14085 -0.00000 0.00001 0.00021 0.00022 -3.14063 D24 0.00626 -0.00002 0.00043 -0.00122 -0.00079 0.00547 D25 -3.13903 0.00003 0.00041 0.00005 0.00046 -3.13857 D26 0.00488 -0.00009 -0.00089 -0.00048 -0.00137 0.00351 D27 3.14045 -0.00002 0.00011 -0.00043 -0.00031 3.14014 D28 -0.00711 0.00007 0.00027 0.00109 0.00136 -0.00575 D29 3.13825 0.00001 0.00029 -0.00020 0.00009 3.13834 D30 -0.92445 -0.00002 -0.00016 -0.00209 -0.00225 -0.92671 D31 1.26391 -0.00005 -0.00061 -0.00194 -0.00255 1.26135 D32 -2.97823 -0.00002 -0.00037 -0.00218 -0.00255 -2.98077 D33 -2.99237 0.00002 -0.00019 -0.00062 -0.00081 -2.99318 D34 -0.80401 -0.00001 -0.00064 -0.00047 -0.00111 -0.80512 D35 1.23704 0.00002 -0.00040 -0.00070 -0.00110 1.23594 D36 1.16307 -0.00001 -0.00018 -0.00182 -0.00200 1.16107 D37 -2.93176 -0.00004 -0.00063 -0.00167 -0.00230 -2.93405 D38 -0.89070 -0.00001 -0.00039 -0.00190 -0.00229 -0.89299 D39 1.13982 -0.00003 0.00187 0.00125 0.00313 1.14295 D40 -0.94816 0.00003 0.00185 0.00201 0.00385 -0.94431 D41 -3.04342 -0.00001 0.00182 0.00166 0.00349 -3.03994 D42 -3.09499 -0.00002 0.00170 0.00051 0.00221 -3.09278 D43 1.10021 0.00004 0.00167 0.00126 0.00293 1.10315 D44 -0.99505 -0.00000 0.00165 0.00092 0.00257 -0.99248 D45 -0.98149 -0.00001 0.00166 0.00155 0.00320 -0.97829 D46 -3.06948 0.00005 0.00163 0.00230 0.00392 -3.06555 D47 1.11845 0.00001 0.00160 0.00196 0.00356 1.12201 D48 -3.10687 0.00004 0.00147 0.00047 0.00193 -3.10493 D49 0.04321 0.00004 0.00186 0.00048 0.00234 0.04554 D50 1.12208 0.00005 0.00160 0.00051 0.00211 1.12419 D51 -2.01103 0.00005 0.00199 0.00053 0.00252 -2.00851 D52 -0.99850 -0.00005 0.00177 -0.00083 0.00094 -0.99756 D53 2.15158 -0.00004 0.00216 -0.00082 0.00134 2.15291 D54 1.12725 0.00002 -0.00131 0.00200 0.00069 1.12794 D55 -0.98202 0.00001 -0.00154 0.00205 0.00050 -0.98152 D56 -3.06403 0.00003 -0.00135 0.00206 0.00071 -3.06332 D57 -1.09387 0.00001 -0.00097 0.00203 0.00106 -1.09282 D58 3.08005 -0.00001 -0.00120 0.00207 0.00087 3.08092 D59 0.99804 0.00001 -0.00101 0.00209 0.00108 0.99911 D60 -3.12216 -0.00001 -0.00154 0.00223 0.00069 -3.12147 D61 1.05176 -0.00003 -0.00177 0.00227 0.00050 1.05226 D62 -1.03025 -0.00001 -0.00158 0.00229 0.00071 -1.02954 D63 1.92325 -0.00001 -0.00216 -0.00148 -0.00364 1.91961 D64 -1.26022 0.00001 -0.00248 0.00030 -0.00218 -1.26241 D65 -2.15708 -0.00002 -0.00239 -0.00136 -0.00374 -2.16083 D66 0.94263 -0.00000 -0.00271 0.00042 -0.00229 0.94034 D67 -0.11312 -0.00000 -0.00191 -0.00146 -0.00337 -0.11649 D68 2.98659 0.00002 -0.00223 0.00032 -0.00191 2.98468 D69 0.00559 0.00001 0.00026 0.00007 0.00033 0.00593 D70 -3.13641 0.00001 0.00040 0.00008 0.00047 -3.13594 D71 3.13909 0.00000 -0.00011 0.00006 -0.00005 3.13904 D72 -0.00291 0.00000 0.00002 0.00007 0.00009 -0.00282 D73 3.13626 0.00000 -0.00021 -0.00010 -0.00031 3.13596 D74 0.00365 0.00000 -0.00008 -0.00016 -0.00024 0.00341 D75 0.00255 0.00001 0.00015 -0.00008 0.00007 0.00262 D76 -3.13006 0.00001 0.00028 -0.00015 0.00014 -3.12993 D77 -3.14049 -0.00001 0.00000 -0.00005 -0.00004 -3.14053 D78 0.00145 -0.00001 0.00003 -0.00002 0.00001 0.00146 D79 0.00150 -0.00001 -0.00012 -0.00005 -0.00017 0.00132 D80 -3.13975 -0.00000 -0.00010 -0.00002 -0.00012 -3.13987 D81 -0.00087 -0.00001 -0.00022 0.00009 -0.00013 -0.00099 D82 -3.14034 0.00000 0.00008 -0.00003 0.00005 -3.14029 D83 3.13167 -0.00001 -0.00034 0.00015 -0.00020 3.13147 D84 -0.00781 -0.00000 -0.00005 0.00003 -0.00002 -0.00783 D85 -0.00282 -0.00000 0.00081 -0.00125 -0.00044 -0.00326 D86 3.12261 0.00003 0.00069 -0.00001 0.00068 3.12329 D87 -3.13257 -0.00003 0.00037 -0.00154 -0.00117 -3.13373 D88 -0.00714 -0.00000 0.00026 -0.00030 -0.00004 -0.00718 D89 3.03314 0.00001 0.00538 0.00009 0.00547 3.03861 D90 -0.10933 0.00001 0.00503 0.00041 0.00545 -0.10388 D91 -0.12083 0.00004 0.00583 0.00039 0.00623 -0.11460 D92 3.01989 0.00004 0.00549 0.00071 0.00621 3.02609 D93 -3.14115 -0.00001 -0.00016 -0.00000 -0.00016 -3.14131 D94 0.00042 0.00001 0.00006 0.00005 0.00011 0.00052 D95 0.00009 -0.00001 -0.00019 -0.00003 -0.00022 -0.00012 D96 -3.14153 0.00000 0.00003 0.00002 0.00005 -3.14148 D97 3.14086 0.00001 0.00032 -0.00002 0.00031 3.14116 D98 -0.00071 0.00000 0.00011 -0.00007 0.00004 -0.00067 D99 -0.00283 0.00001 0.00003 0.00010 0.00013 -0.00270 D100 3.13879 -0.00001 -0.00018 0.00005 -0.00014 3.13865 D101 3.13416 0.00000 0.00015 -0.00012 0.00003 3.13419 D102 -0.01446 0.00001 0.00031 -0.00018 0.00013 -0.01433 D103 -0.00656 0.00001 0.00048 -0.00043 0.00005 -0.00651 D104 3.12799 0.00002 0.00064 -0.00049 0.00015 3.12815 D105 -3.13453 -0.00001 -0.00007 0.00006 -0.00000 -3.13453 D106 0.00450 0.00001 0.00030 -0.00014 0.00015 0.00466 D107 0.00622 -0.00001 -0.00040 0.00037 -0.00002 0.00619 D108 -3.13794 -0.00000 -0.00003 0.00016 0.00013 -3.13781 D109 0.00264 -0.00000 -0.00031 0.00022 -0.00008 0.00255 D110 3.14050 0.00000 -0.00003 0.00009 0.00006 3.14056 D111 -3.13206 -0.00001 -0.00047 0.00028 -0.00018 -3.13224 D112 0.00581 -0.00001 -0.00019 0.00015 -0.00004 0.00577 D113 -0.00194 0.00000 0.00014 -0.00011 0.00003 -0.00191 D114 3.13878 0.00001 0.00009 -0.00008 0.00001 3.13879 D115 -3.14096 -0.00001 -0.00023 0.00010 -0.00012 -3.14108 D116 -0.00023 -0.00000 -0.00028 0.00013 -0.00015 -0.00038 D117 0.00178 -0.00001 0.00004 0.00005 0.00009 0.00187 D118 3.14127 -0.00000 0.00015 0.00010 0.00025 3.14152 D119 -3.13609 -0.00001 -0.00023 0.00018 -0.00005 -3.13615 D120 0.00340 -0.00000 -0.00012 0.00023 0.00011 0.00351 D121 -0.00212 0.00000 0.00004 -0.00011 -0.00006 -0.00219 D122 3.14157 -0.00000 -0.00007 -0.00015 -0.00022 3.14135 D123 3.14033 0.00000 0.00010 -0.00014 -0.00004 3.14030 D124 0.00084 -0.00000 -0.00001 -0.00019 -0.00020 0.00064 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.025251 0.001800 NO RMS Displacement 0.005173 0.001200 NO Predicted change in Energy=-2.858867D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754455 -1.738455 2.529302 2 9 0 -3.583109 -1.180874 1.730422 3 9 0 -7.058804 -1.173863 -1.421600 4 8 0 -0.918583 0.328714 -1.290745 5 7 0 -2.148013 2.070157 0.754282 6 7 0 1.561923 -1.009009 0.203045 7 7 0 -1.835680 2.816897 -0.340118 8 7 0 -3.461677 3.823057 0.853812 9 7 0 8.728758 0.872955 -1.626811 10 6 0 -1.589478 -0.195126 -0.154988 11 6 0 -0.887528 -1.552536 0.214654 12 6 0 -1.455608 0.812686 1.019952 13 6 0 -3.074780 -0.458862 -0.484229 14 6 0 -0.812520 -2.503113 -0.993640 15 6 0 0.484774 -1.377298 0.825828 16 6 0 -3.993479 -0.935173 0.452354 17 6 0 -3.574949 -0.235847 -1.771734 18 6 0 2.668512 -0.970190 1.031927 19 6 0 -5.327425 -1.183669 0.173890 20 6 0 -4.907168 -0.469222 -2.105588 21 6 0 -3.118731 2.688815 1.449919 22 6 0 2.416891 -1.337563 2.330648 23 6 0 -5.756390 -0.939676 -1.119706 24 6 0 3.973429 -0.568638 0.476051 25 6 0 -2.652677 3.853416 -0.236620 26 6 0 5.100691 -0.394797 1.297625 27 6 0 4.111871 -0.351448 -0.904895 28 6 0 6.324413 -0.025572 0.762845 29 6 0 5.331841 0.018801 -1.451591 30 6 0 6.449753 0.183538 -0.620269 31 6 0 7.708683 0.564248 -1.176407 32 1 0 -1.512497 -2.020837 0.976783 33 1 0 -0.399080 1.033920 1.172933 34 1 0 -1.867854 0.406666 1.940831 35 1 0 -0.180040 -2.086235 -1.776264 36 1 0 -1.807175 -2.684664 -1.404485 37 1 0 -0.393046 -3.461679 -0.681427 38 1 0 -1.099594 1.285265 -1.336650 39 1 0 -2.894245 0.122870 -2.531318 40 1 0 -5.997977 -1.551617 0.938816 41 1 0 -5.276450 -0.292167 -3.107339 42 1 0 -3.532621 2.290585 2.363263 43 1 0 3.098670 -1.407276 3.163012 44 1 0 -2.659831 4.648577 -0.966377 45 1 0 5.026663 -0.541697 2.367522 46 1 0 3.251104 -0.478510 -1.547126 47 1 0 7.182958 0.105191 1.409448 48 1 0 5.423220 0.180071 -2.518461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445624 0.000000 3 F 8.773563 4.692094 0.000000 4 O 4.654568 4.301861 6.322751 0.000000 5 N 5.106911 3.685316 6.274871 2.954024 0.000000 6 N 2.568184 5.369709 8.774029 3.189642 4.852705 7 N 5.974412 4.829370 6.661591 2.817057 1.361207 8 N 7.177288 5.081586 6.563996 4.824613 2.192779 9 N 9.363880 12.925607 15.921015 9.668523 11.198529 10 C 3.883465 2.915654 5.698751 1.419314 2.504045 11 C 2.843988 3.114778 6.395731 2.409625 3.873490 12 C 3.697410 3.000885 6.426769 2.421146 1.459876 13 C 5.038032 2.384193 4.154797 2.433091 2.964582 14 C 3.930806 4.104265 6.400478 2.849344 5.074797 15 C 1.762097 4.171876 7.873874 3.059374 4.338390 16 C 5.244221 1.364636 3.600680 3.753769 3.539620 17 C 6.284941 3.627429 3.624875 2.757963 3.706016 18 C 2.548720 6.294049 10.034040 4.466453 5.702606 19 C 6.545610 2.337827 2.354434 4.885729 4.586164 20 C 7.426111 4.120018 2.365142 4.148431 4.715956 21 C 5.980582 3.907534 6.220135 4.233435 1.344970 22 C 1.721590 6.031984 10.192888 5.197726 5.910654 23 C 7.506292 3.592292 1.357301 5.004243 5.058786 24 C 3.993257 7.684370 11.210600 5.278124 6.671784 25 C 7.108297 5.484436 6.789085 4.067159 2.101567 26 C 4.712983 8.730041 12.484168 6.592024 7.675606 27 C 4.998974 8.175914 11.212820 5.090871 6.913985 28 C 6.089234 10.021473 13.608853 7.536825 8.727780 29 C 6.315688 9.541528 12.447949 6.260169 8.063631 30 C 6.786035 10.394503 13.600213 7.400202 8.909001 31 C 8.209507 11.789813 14.871443 8.631238 10.156268 32 H 2.762088 2.358165 6.101731 3.318856 4.146037 33 H 3.294911 3.918437 7.480497 2.614748 2.075530 34 H 3.438654 2.346627 6.383572 3.369017 2.062424 35 H 4.419517 4.969648 6.948065 2.571605 5.249016 36 H 4.788731 3.904225 5.464652 3.143720 5.233046 37 H 3.820346 4.603868 7.086205 3.874860 5.978493 38 H 5.246520 4.653668 6.447226 0.974609 2.467233 39 H 6.510563 4.509624 4.500727 2.341930 3.891524 40 H 6.939733 2.568205 2.615266 5.857203 5.289000 41 H 8.380649 5.202032 2.606893 4.761986 5.502709 42 H 5.885555 3.529032 6.225878 4.902439 2.134138 43 H 2.450839 6.837378 11.146633 6.244031 6.739599 44 H 8.041846 6.489042 7.311566 4.668873 3.141794 45 H 4.439613 8.656941 12.681309 7.034663 7.803865 46 H 4.943478 7.611971 10.334093 4.254836 6.398644 47 H 6.780763 10.847358 14.576645 8.542597 9.558104 48 H 7.138489 10.050828 12.603062 6.461257 8.462082 6 7 8 9 10 6 N 0.000000 7 N 5.145511 0.000000 8 N 7.000637 2.254261 0.000000 9 N 7.632411 10.818588 12.785277 0.000000 10 C 3.274434 3.027734 4.546274 10.477264 0.000000 11 C 2.509056 4.505409 5.994311 10.086970 1.572237 12 C 3.618205 2.451756 3.621360 10.522847 1.553735 13 C 4.719536 3.505244 4.502763 11.933263 1.544047 14 C 3.049981 5.456780 7.102925 10.140746 2.575617 15 C 1.297592 4.933073 6.528319 8.890576 2.581095 16 C 5.561483 4.400243 4.804658 13.017203 2.587615 17 C 5.557426 3.793919 4.835392 12.354418 2.560785 18 C 1.383146 6.042539 7.783711 6.869692 4.487758 19 C 6.891623 5.334887 5.386150 14.319515 3.880415 20 C 6.889869 4.832132 5.410282 13.710184 3.858372 21 C 6.094023 2.206096 1.326447 12.374435 3.637508 22 C 2.316379 6.517430 7.960566 7.770942 4.851241 23 C 7.437216 5.485578 5.643058 14.606927 4.341451 24 C 2.466540 6.773015 8.643523 5.395682 5.611030 25 C 6.449754 1.323845 1.358103 11.847060 4.186615 26 C 3.754762 7.817315 9.555177 4.829326 6.848964 27 C 2.856948 6.762451 8.824861 4.830732 5.752580 28 C 4.895083 8.711100 10.516072 3.506948 7.968741 29 C 4.243406 7.774192 9.854603 3.507040 7.044970 30 C 5.098127 8.698359 10.660931 2.585012 8.061582 31 C 6.493126 9.842188 11.811798 1.157029 9.384868 32 H 3.327841 5.024176 6.161617 10.956097 2.149431 33 H 2.993288 2.744476 4.154591 9.548922 2.165866 34 H 4.097243 3.318581 3.923470 11.190786 2.198205 35 H 2.848247 5.370694 7.253011 9.388601 2.862052 36 H 4.091796 5.603647 7.084329 11.122588 2.794000 37 H 3.258801 6.451217 8.052381 10.143476 3.518374 38 H 3.836408 1.969973 4.100969 9.841275 1.956495 39 H 5.349330 3.630385 5.047025 11.682250 2.729558 40 H 7.614976 6.168006 5.943666 15.143900 4.740394 41 H 7.631241 5.400249 5.993261 14.131359 4.724357 42 H 6.442689 3.234947 2.152196 12.971962 4.036850 43 H 3.358811 7.379930 8.702123 7.735616 5.870022 44 H 7.155349 2.103919 2.153491 12.016299 5.026476 45 H 4.111906 8.105752 9.664074 5.626850 7.089181 46 H 2.489550 6.179963 8.326428 5.642474 5.044758 47 H 5.856012 9.578630 11.288911 3.492539 8.915900 48 H 4.871357 8.024316 10.177670 3.493095 7.409771 11 12 13 14 15 11 C 0.000000 12 C 2.562322 0.000000 13 C 2.543351 2.549729 0.000000 14 C 1.539220 3.932256 3.091324 0.000000 15 C 1.512433 2.932371 3.902589 2.502178 0.000000 16 C 3.175621 3.133364 1.395731 3.829860 4.515496 17 C 3.591885 3.658488 1.399133 3.657450 4.952937 18 C 3.694926 4.493012 5.962012 4.309334 2.230902 19 C 4.455380 4.437592 2.456190 4.846485 5.851852 20 C 4.765983 4.829654 2.446744 4.705239 6.204098 21 C 4.949061 2.543759 3.694690 6.184311 5.468822 22 C 3.929736 4.619280 6.233306 4.778964 2.449314 23 C 5.085464 5.113281 2.797507 5.186722 6.552004 24 C 4.966415 5.628351 7.114172 5.367261 3.598192 25 C 5.704710 3.501140 4.339957 6.660684 6.191345 26 C 6.194509 6.672344 8.367642 6.682885 4.742846 27 C 5.262128 6.004754 7.199754 5.374678 4.147723 28 C 7.392173 7.829272 9.491457 7.756240 5.994373 29 C 6.627671 7.266928 8.475567 6.657548 5.534418 30 C 7.585956 8.098203 9.547142 7.752297 6.333117 31 C 8.961622 9.427086 10.853983 9.058312 7.743604 32 H 1.091208 2.834423 2.648594 2.145955 2.103812 33 H 2.801184 1.090229 3.483383 4.168401 2.591457 34 H 2.789121 1.087574 2.843717 4.265168 3.156044 35 H 2.179249 4.224884 3.563316 1.089183 2.777670 36 H 2.179238 4.270007 2.721744 1.091372 3.454929 37 H 2.166173 4.721645 4.030819 1.091918 2.717910 38 H 3.241085 2.429744 2.769470 3.814692 3.778330 39 H 3.791341 3.893205 2.135786 3.686980 4.993867 40 H 5.161502 5.121487 3.429905 5.615041 6.486078 41 H 5.646840 5.731847 3.428679 5.411347 7.059675 42 H 5.136401 2.881432 3.984632 6.453471 5.653011 43 H 4.960210 5.501126 7.232796 5.811714 3.506533 44 H 6.556652 4.484385 5.146900 7.386472 7.029346 45 H 6.374503 6.757969 8.589106 7.017166 4.868655 46 H 4.624464 5.514546 6.414588 4.573664 3.753839 47 H 8.325162 8.676236 10.446308 8.746756 6.885060 48 H 7.092065 7.761369 8.761412 6.957658 6.164245 16 17 18 19 20 16 C 0.000000 17 C 2.368710 0.000000 18 C 6.687245 6.883355 0.000000 19 C 1.385173 2.784779 8.044675 0.000000 20 C 2.755903 1.393101 8.214980 2.425504 0.000000 21 C 3.859224 4.375023 6.859681 4.637101 5.080683 22 C 6.691992 7.344758 1.372935 8.040505 8.606744 23 C 2.362044 2.383108 8.695369 1.384535 1.383643 24 C 7.975370 7.882975 1.474127 9.326063 9.248770 25 C 5.020261 4.464216 7.293246 5.717956 5.221204 26 C 9.149339 9.203964 2.513398 10.518113 10.570933 27 C 8.238905 7.736405 2.493474 9.537121 9.099373 28 C 10.362560 10.220845 3.785541 11.724051 11.600566 29 C 9.565388 8.916178 3.773498 10.849335 10.271474 30 C 10.557609 10.099327 4.284697 11.882839 11.472224 31 C 11.909732 11.327617 5.712667 13.221899 12.692168 32 H 2.758435 3.872240 4.311350 3.987375 4.840693 33 H 4.161281 4.513260 3.666941 5.495850 5.773300 34 H 2.921366 4.136440 4.827054 4.197604 5.135963 35 H 4.564427 3.866441 4.152799 5.577929 5.006887 36 H 3.359835 3.042467 5.376551 4.139615 3.874233 37 H 4.542225 4.660394 4.303049 5.501727 5.600030 38 H 4.062690 2.937765 4.989575 5.123663 4.262289 39 H 3.351129 1.081205 6.695952 3.865949 2.140952 40 H 2.152826 3.866445 8.686469 1.081729 3.410255 41 H 3.838083 2.163820 8.984189 3.400565 1.082231 42 H 3.777497 4.845910 7.131561 4.481642 5.429230 43 H 7.607176 8.382192 2.217566 8.943373 9.629721 44 H 5.913516 5.034246 7.997187 6.513936 5.704401 45 H 9.229607 9.550639 2.743774 10.603362 10.894722 46 H 7.529305 6.834056 2.689364 8.777829 8.177369 47 H 11.265483 11.223581 4.656091 12.637145 12.603831 48 H 9.936987 9.038674 4.638618 11.166239 10.359004 21 22 23 24 25 21 C 0.000000 22 C 6.901487 0.000000 23 C 5.169736 8.880642 0.000000 24 C 7.864996 2.540390 9.866788 0.000000 25 C 2.101884 7.696599 5.778114 7.997983 0.000000 26 C 8.780135 3.026338 11.136274 1.405675 8.973067 27 C 8.189625 3.783401 9.888111 1.404761 7.992908 28 C 9.849515 4.409994 12.260725 2.429876 9.830240 29 C 9.325230 4.964069 11.134527 2.430262 8.940522 30 C 10.105344 5.223565 12.267884 2.810670 9.821884 31 C 11.342146 6.627170 13.548919 4.238652 10.911443 32 H 4.998467 4.211877 4.855389 5.696929 6.105670 33 H 3.195607 3.859265 6.152402 4.708786 3.874932 34 H 2.648376 4.642557 5.128376 6.100605 4.151786 35 H 6.468792 4.916430 5.730737 4.962593 6.615428 36 H 6.224314 5.797296 4.326937 6.436565 6.695168 37 H 7.056953 4.634675 5.942900 5.364284 7.669055 38 H 3.716428 5.717864 5.165577 5.697228 3.196487 39 H 4.741805 7.347092 3.363559 7.529104 4.386452 40 H 5.150975 8.531883 2.161099 10.030420 6.464291 41 H 5.857526 9.479032 2.144830 9.923577 5.684282 42 H 1.078929 6.968588 5.245075 8.250910 3.158501 43 H 7.639943 1.078198 9.847457 2.947587 8.503550 44 H 3.144796 8.513363 6.390677 8.561546 1.079295 45 H 8.810542 2.728676 11.339903 2.165107 9.223385 46 H 7.719393 4.058449 9.029414 2.150145 7.438926 47 H 10.620807 5.064142 13.225547 3.409743 10.653564 48 H 9.747141 5.903819 11.322280 3.410215 9.160805 26 27 28 29 30 26 C 0.000000 27 C 2.414692 0.000000 28 C 1.385572 2.789784 0.000000 29 C 2.789746 1.387187 2.427117 0.000000 30 C 2.415110 2.415143 1.404436 1.402841 0.000000 31 C 3.720514 3.721461 2.454545 2.454102 1.427983 32 H 6.817713 6.161258 8.089747 7.543348 8.414706 33 H 5.683684 5.156093 6.818801 6.384516 7.130584 34 H 7.043910 6.665584 8.287805 7.968348 8.705837 35 H 6.340021 4.710548 7.280200 5.909096 7.102277 36 H 7.762957 6.381896 8.825577 7.633904 8.776015 37 H 6.595722 5.478846 7.682252 6.743976 7.753402 38 H 6.943021 5.479471 7.825730 6.555951 7.662874 39 H 8.879628 7.208044 9.790669 8.297297 9.537615 40 H 11.164560 10.346434 12.417772 11.685248 12.664418 41 H 11.273832 9.643383 12.232310 10.741230 11.996484 42 H 9.103897 8.723500 10.251197 9.914272 10.629623 43 H 2.917682 4.323103 4.251508 5.321213 5.298458 44 H 9.528222 8.417836 10.273972 9.248625 10.150905 45 H 1.082470 3.403198 2.127328 3.872069 3.387926 46 H 3.394199 1.081446 3.871220 2.141474 3.395398 47 H 2.144371 3.872503 1.082725 3.408759 2.159508 48 H 3.872597 2.146099 3.409019 1.082852 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.815756 0.000000 33 H 8.454337 3.257256 0.000000 34 H 10.072342 2.635989 1.772121 0.000000 35 H 8.343670 3.059246 4.298965 4.783311 0.000000 36 H 10.057783 2.489566 4.738532 4.555343 1.773106 37 H 9.060414 2.465535 4.863034 4.900550 1.770843 38 H 8.839190 4.056203 2.617614 3.479087 3.522194 39 H 10.698256 4.337221 4.558217 4.597188 3.580107 40 H 14.029382 4.510114 6.171504 4.679404 6.442504 41 H 13.155820 5.816846 6.623290 6.131143 5.564516 42 H 11.911189 4.958991 3.579829 2.549324 6.894348 43 H 6.630964 5.139934 4.706814 5.426828 5.967190 44 H 11.145938 7.040833 4.770051 5.203162 7.222393 45 H 4.579932 6.847089 5.774799 6.972505 6.831275 46 H 4.592907 5.607208 4.796874 6.257244 3.796054 47 H 2.678389 8.962038 7.642367 9.071408 8.316540 48 H 2.678067 8.072478 6.946554 8.549642 6.089624 36 37 38 39 40 36 H 0.000000 37 H 1.768142 0.000000 38 H 4.033065 4.843760 0.000000 39 H 3.214611 4.746271 2.449320 0.000000 40 H 4.933323 6.139119 6.100804 4.947614 0.000000 41 H 4.545285 6.307019 4.803098 2.485750 4.298626 42 H 6.475044 7.226038 4.540886 5.391051 4.782212 43 H 6.823567 5.585012 6.717303 8.407245 9.365728 44 H 7.395633 8.425898 3.726031 4.794373 7.294887 45 H 8.094547 6.869908 7.388485 9.337081 11.162608 46 H 5.520294 4.788377 4.699337 6.252648 9.637269 47 H 9.824662 8.630767 8.805356 10.820350 13.292988 48 H 7.856606 7.103941 6.720508 8.317672 12.057995 41 42 43 44 45 41 H 0.000000 42 H 6.295954 0.000000 43 H 10.521568 7.634644 0.000000 44 H 5.986765 4.172336 9.321241 0.000000 45 H 11.670069 9.015719 2.258138 9.855761 0.000000 46 H 8.671110 8.305296 4.803252 7.846237 4.298962 47 H 13.258811 10.977674 4.695098 11.098080 2.446625 48 H 10.726263 10.415977 6.340531 9.365480 4.954900 46 47 48 46 H 0.000000 47 H 4.953939 0.000000 48 H 2.468868 4.304736 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2699954 0.0613981 0.0587275 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 3072.4352216372 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.05D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.75D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-24775.chk" B after Tr= -0.000146 0.000404 -0.000188 Rot= 1.000000 0.000140 0.000029 0.000013 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= 42232512. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1095. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1649 1447. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1095. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 1639 721. Error on total polarization charges = 0.02258 SCF Done: E(RB3LYP) = -1795.82581613 A.U. after 10 cycles NFock= 10 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 0.000093612 -0.000045316 0.000021482 2 9 0.000020865 0.000006997 -0.000014413 3 9 0.000040409 0.000000480 0.000008226 4 8 -0.000099744 0.000029055 -0.000063690 5 7 0.000093715 -0.000133717 0.000020142 6 7 0.000018610 0.000013324 -0.000078086 7 7 0.000004505 0.000096563 0.000095574 8 7 0.000016567 0.000030462 -0.000001173 9 7 0.000100235 0.000006561 -0.000045085 10 6 0.000004910 0.000021432 -0.000010767 11 6 -0.000002366 -0.000087293 0.000018877 12 6 -0.000098975 -0.000016521 0.000057709 13 6 0.000054876 0.000010056 0.000040599 14 6 -0.000008758 0.000021034 0.000001828 15 6 -0.000013118 0.000038037 0.000021059 16 6 -0.000016023 -0.000020830 0.000008466 17 6 0.000002008 -0.000016760 -0.000007135 18 6 0.000004785 -0.000071174 0.000023711 19 6 0.000090854 -0.000000063 0.000051691 20 6 0.000056780 0.000027593 -0.000007575 21 6 -0.000053306 -0.000003872 0.000043608 22 6 0.000025116 0.000069623 -0.000042785 23 6 -0.000102721 0.000000421 -0.000041534 24 6 -0.000030509 0.000007385 0.000032688 25 6 -0.000068565 0.000056370 -0.000131355 26 6 -0.000064111 -0.000000764 0.000024049 27 6 0.000024262 -0.000006502 -0.000058577 28 6 0.000056789 0.000012415 0.000049396 29 6 -0.000002283 -0.000006507 -0.000047009 30 6 0.000018084 -0.000004627 -0.000037090 31 6 -0.000151298 0.000005206 0.000058548 32 1 -0.000021744 0.000033489 -0.000030393 33 1 -0.000023995 -0.000007597 -0.000027004 34 1 0.000015395 -0.000010998 0.000017956 35 1 0.000009523 0.000005131 -0.000016678 36 1 0.000002169 0.000001508 0.000007435 37 1 -0.000005829 0.000007415 0.000019678 38 1 0.000021416 -0.000046372 0.000007884 39 1 -0.000006069 -0.000002897 -0.000019653 40 1 -0.000009258 0.000000527 -0.000000055 41 1 -0.000004838 -0.000000223 -0.000007405 42 1 0.000030596 0.000013779 -0.000003408 43 1 -0.000019644 0.000013826 -0.000001696 44 1 0.000010802 0.000002301 -0.000006549 45 1 0.000017588 -0.000033534 0.000033078 46 1 -0.000004086 -0.000005845 0.000022637 47 1 -0.000019440 -0.000013309 0.000006896 48 1 -0.000007788 0.000003734 0.000005899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151298 RMS 0.000042158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152023 RMS 0.000031806 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -2.40D-06 DEPred=-2.86D-06 R= 8.39D-01 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 5.3237D-01 6.6098D-02 Trust test= 8.39D-01 RLast= 2.20D-02 DXMaxT set to 3.17D-01 ITU= 1 1 -1 1 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00048 0.00239 0.00344 0.00382 0.00542 Eigenvalues --- 0.00718 0.00895 0.01246 0.01471 0.01494 Eigenvalues --- 0.01576 0.01761 0.01840 0.02030 0.02049 Eigenvalues --- 0.02107 0.02114 0.02129 0.02144 0.02155 Eigenvalues --- 0.02156 0.02161 0.02187 0.02192 0.02225 Eigenvalues --- 0.02238 0.02280 0.02284 0.02297 0.02331 Eigenvalues --- 0.02464 0.02474 0.02726 0.02908 0.03551 Eigenvalues --- 0.04057 0.04715 0.04832 0.05082 0.05382 Eigenvalues --- 0.05471 0.05580 0.05643 0.05885 0.06331 Eigenvalues --- 0.07210 0.07828 0.09073 0.09432 0.12574 Eigenvalues --- 0.14321 0.15449 0.15706 0.15973 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16015 0.16017 Eigenvalues --- 0.16032 0.16091 0.16208 0.16441 0.17197 Eigenvalues --- 0.18024 0.19055 0.19379 0.20750 0.22010 Eigenvalues --- 0.22471 0.22553 0.22732 0.23790 0.23922 Eigenvalues --- 0.24008 0.24352 0.24697 0.24930 0.24977 Eigenvalues --- 0.25034 0.25154 0.25619 0.25829 0.26310 Eigenvalues --- 0.26570 0.27115 0.27297 0.28638 0.30621 Eigenvalues --- 0.31023 0.31894 0.32441 0.34329 0.34583 Eigenvalues --- 0.34726 0.34890 0.34951 0.35166 0.35225 Eigenvalues --- 0.35447 0.35614 0.35644 0.35713 0.35714 Eigenvalues --- 0.35790 0.35883 0.36114 0.36192 0.36427 Eigenvalues --- 0.36635 0.39408 0.40550 0.41170 0.41665 Eigenvalues --- 0.42066 0.42711 0.44059 0.44667 0.45429 Eigenvalues --- 0.45796 0.46320 0.46612 0.47282 0.47467 Eigenvalues --- 0.47842 0.48033 0.48616 0.50081 0.50897 Eigenvalues --- 0.51346 0.52027 0.53205 0.54869 0.59842 Eigenvalues --- 0.62683 0.64627 1.29473 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 RFO step: Lambda=-3.51979565D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.74428 -0.04537 -0.44917 1.30661 -0.51926 RFO-DIIS coefs: -0.03708 Iteration 1 RMS(Cart)= 0.00469687 RMS(Int)= 0.00000908 Iteration 2 RMS(Cart)= 0.00001458 RMS(Int)= 0.00000237 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32988 0.00004 0.00014 -0.00001 0.00013 3.33001 R2 3.25333 -0.00008 -0.00015 -0.00006 -0.00022 3.25312 R3 2.57879 -0.00001 0.00004 -0.00003 0.00000 2.57879 R4 2.56493 -0.00004 0.00005 -0.00013 -0.00007 2.56485 R5 2.68211 0.00000 -0.00004 0.00000 -0.00004 2.68208 R6 1.84174 -0.00005 0.00001 -0.00009 -0.00008 1.84167 R7 2.57231 0.00006 -0.00002 0.00006 0.00004 2.57235 R8 2.75877 0.00004 0.00014 -0.00010 0.00004 2.75880 R9 2.54162 0.00006 -0.00008 0.00017 0.00009 2.54172 R10 2.45209 0.00006 0.00004 0.00003 0.00007 2.45217 R11 2.61377 0.00004 0.00010 -0.00001 0.00009 2.61385 R12 2.50171 0.00002 -0.00006 0.00007 0.00001 2.50171 R13 2.50662 0.00008 0.00013 -0.00004 0.00008 2.50671 R14 2.56644 0.00002 0.00010 -0.00004 0.00005 2.56650 R15 2.18647 0.00011 0.00004 0.00003 0.00007 2.18654 R16 2.97110 0.00004 -0.00018 0.00026 0.00008 2.97118 R17 2.93613 0.00005 0.00005 0.00005 0.00011 2.93624 R18 2.91783 -0.00012 -0.00017 -0.00013 -0.00030 2.91752 R19 2.90870 -0.00003 -0.00006 -0.00003 -0.00009 2.90862 R20 2.85808 0.00004 -0.00006 0.00012 0.00006 2.85814 R21 2.06208 -0.00002 -0.00001 -0.00005 -0.00006 2.06202 R22 2.06023 -0.00003 0.00001 -0.00006 -0.00005 2.06018 R23 2.05522 0.00001 0.00001 0.00001 0.00002 2.05524 R24 2.63755 -0.00004 -0.00012 0.00004 -0.00008 2.63746 R25 2.64398 0.00001 0.00005 -0.00001 0.00004 2.64402 R26 2.05826 0.00002 0.00004 0.00001 0.00005 2.05830 R27 2.06239 -0.00001 0.00001 -0.00002 -0.00001 2.06239 R28 2.06343 -0.00000 0.00002 -0.00002 -0.00000 2.06343 R29 2.61760 -0.00004 0.00006 -0.00011 -0.00006 2.61754 R30 2.63258 -0.00003 -0.00003 -0.00002 -0.00006 2.63252 R31 2.04318 0.00001 -0.00000 0.00002 0.00001 2.04319 R32 2.59447 -0.00009 -0.00003 -0.00008 -0.00011 2.59436 R33 2.78570 -0.00009 -0.00013 0.00001 -0.00012 2.78558 R34 2.61639 0.00007 -0.00007 0.00015 0.00008 2.61647 R35 2.04417 0.00000 -0.00000 0.00001 0.00001 2.04418 R36 2.61471 0.00004 0.00007 0.00000 0.00008 2.61479 R37 2.04512 0.00001 -0.00001 0.00002 0.00002 2.04514 R38 2.03888 -0.00002 -0.00001 -0.00003 -0.00004 2.03884 R39 2.03750 -0.00001 0.00004 -0.00008 -0.00004 2.03746 R40 2.65634 -0.00001 0.00001 0.00002 0.00003 2.65637 R41 2.65461 0.00003 -0.00007 0.00010 0.00002 2.65464 R42 2.03957 0.00001 0.00001 -0.00000 0.00001 2.03958 R43 2.61835 0.00001 0.00008 -0.00006 0.00002 2.61838 R44 2.04557 0.00004 -0.00003 0.00008 0.00005 2.04562 R45 2.62140 -0.00001 0.00003 -0.00003 -0.00001 2.62140 R46 2.04364 -0.00001 0.00004 -0.00007 -0.00003 2.04361 R47 2.65400 0.00006 -0.00004 0.00012 0.00008 2.65408 R48 2.04605 -0.00001 -0.00002 -0.00001 -0.00003 2.04602 R49 2.65099 0.00003 0.00004 -0.00001 0.00003 2.65102 R50 2.04629 -0.00001 -0.00003 0.00001 -0.00003 2.04627 R51 2.69850 -0.00005 -0.00003 -0.00006 -0.00009 2.69841 A1 1.55930 0.00001 0.00000 -0.00000 -0.00000 1.55930 A2 1.88824 0.00001 0.00005 0.00002 0.00007 1.88831 A3 2.10600 0.00004 0.00014 -0.00009 0.00003 2.10602 A4 1.90615 -0.00009 -0.00008 -0.00009 -0.00018 1.90597 A5 2.27103 0.00005 -0.00001 0.00018 0.00015 2.27118 A6 1.96544 -0.00007 -0.00008 -0.00007 -0.00015 1.96529 A7 1.79780 0.00011 0.00016 0.00003 0.00020 1.79800 A8 1.79870 0.00004 -0.00002 0.00004 0.00001 1.79871 A9 1.87103 0.00002 0.00003 0.00018 0.00020 1.87124 A10 1.90181 0.00003 0.00050 -0.00019 0.00030 1.90211 A11 1.92529 -0.00003 -0.00010 -0.00018 -0.00028 1.92501 A12 1.92171 0.00001 -0.00024 0.00038 0.00014 1.92185 A13 1.90937 -0.00004 -0.00001 -0.00027 -0.00028 1.90909 A14 1.93363 0.00000 -0.00017 0.00009 -0.00008 1.93354 A15 1.95022 -0.00002 -0.00002 -0.00004 -0.00006 1.95016 A16 1.98239 0.00007 0.00004 0.00031 0.00036 1.98275 A17 1.85357 -0.00004 -0.00001 -0.00033 -0.00034 1.85323 A18 1.92257 -0.00003 -0.00003 0.00001 -0.00002 1.92254 A19 1.88719 0.00002 -0.00004 -0.00001 -0.00005 1.88714 A20 1.86205 -0.00000 0.00005 0.00003 0.00009 1.86214 A21 1.96084 0.00004 0.00024 -0.00021 0.00003 1.96087 A22 1.88638 -0.00002 -0.00002 -0.00017 -0.00019 1.88619 A23 1.87117 0.00000 -0.00008 0.00034 0.00026 1.87143 A24 1.89783 -0.00003 0.00023 -0.00044 -0.00021 1.89761 A25 1.94495 -0.00000 -0.00024 0.00038 0.00014 1.94509 A26 1.90104 0.00001 -0.00013 0.00010 -0.00003 1.90102 A27 2.15122 -0.00004 0.00004 -0.00006 -0.00002 2.15120 A28 2.10933 0.00000 -0.00001 -0.00002 -0.00003 2.10930 A29 2.02260 0.00004 -0.00004 0.00008 0.00005 2.02265 A30 1.93476 0.00001 0.00012 -0.00001 0.00011 1.93488 A31 1.93246 -0.00000 0.00000 -0.00002 -0.00002 1.93245 A32 1.91390 -0.00003 0.00002 -0.00017 -0.00015 1.91375 A33 1.89907 0.00000 -0.00005 0.00008 0.00003 1.89910 A34 1.89481 0.00001 -0.00008 0.00011 0.00003 1.89484 A35 1.88780 0.00001 -0.00001 0.00001 -0.00000 1.88780 A36 1.97699 -0.00001 -0.00000 0.00001 0.00001 1.97699 A37 2.10107 -0.00002 -0.00019 0.00007 -0.00013 2.10095 A38 2.20451 0.00003 0.00018 -0.00010 0.00008 2.20459 A39 2.08515 -0.00003 -0.00005 -0.00000 -0.00005 2.08510 A40 2.03261 0.00004 -0.00001 0.00007 0.00007 2.03268 A41 2.16542 -0.00001 0.00006 -0.00007 -0.00001 2.16541 A42 2.13612 -0.00001 0.00000 -0.00003 -0.00002 2.13610 A43 2.06497 0.00002 0.00014 -0.00001 0.00013 2.06510 A44 2.08206 -0.00001 -0.00014 0.00004 -0.00011 2.08196 A45 1.99626 0.00006 0.00004 0.00006 0.00010 1.99636 A46 2.08275 0.00009 0.00003 0.00020 0.00023 2.08298 A47 2.20412 -0.00015 -0.00006 -0.00025 -0.00031 2.20381 A48 2.04270 0.00001 -0.00000 0.00004 0.00003 2.04273 A49 2.11277 0.00001 -0.00008 0.00009 0.00001 2.11278 A50 2.12771 -0.00001 0.00008 -0.00012 -0.00005 2.12767 A51 2.06365 -0.00001 0.00002 -0.00000 0.00001 2.06366 A52 2.11850 0.00000 -0.00008 0.00007 -0.00001 2.11849 A53 2.10103 0.00000 0.00006 -0.00007 -0.00000 2.10103 A54 1.92569 0.00001 0.00006 0.00003 0.00008 1.92577 A55 2.14710 -0.00002 -0.00012 0.00004 -0.00008 2.14701 A56 2.21038 0.00000 0.00007 -0.00006 0.00000 2.21039 A57 1.92670 0.00001 0.00005 -0.00000 0.00005 1.92675 A58 2.10188 -0.00002 -0.00004 -0.00008 -0.00013 2.10175 A59 2.25451 0.00001 0.00001 0.00008 0.00009 2.25460 A60 2.06543 0.00001 0.00005 -0.00001 0.00004 2.06546 A61 2.08188 0.00001 -0.00001 0.00003 0.00002 2.08190 A62 2.13588 -0.00002 -0.00004 -0.00002 -0.00006 2.13582 A63 2.12137 -0.00010 -0.00000 -0.00016 -0.00016 2.12121 A64 2.09445 0.00005 0.00003 0.00007 0.00010 2.09455 A65 2.06736 0.00005 -0.00003 0.00009 0.00006 2.06742 A66 1.99642 -0.00007 -0.00011 -0.00000 -0.00012 1.99630 A67 2.12712 0.00002 0.00009 -0.00008 0.00001 2.12713 A68 2.15964 0.00005 0.00002 0.00008 0.00010 2.15974 A69 2.11254 -0.00002 0.00002 -0.00005 -0.00004 2.11251 A70 2.10140 0.00002 -0.00008 0.00020 0.00013 2.10153 A71 2.06922 -0.00000 0.00006 -0.00015 -0.00009 2.06913 A72 2.11223 -0.00001 0.00006 -0.00004 0.00001 2.11224 A73 2.07966 -0.00002 0.00007 -0.00015 -0.00008 2.07958 A74 2.09129 0.00003 -0.00013 0.00020 0.00007 2.09136 A75 2.09278 -0.00002 -0.00003 -0.00003 -0.00006 2.09272 A76 2.09672 -0.00001 -0.00001 -0.00005 -0.00006 2.09666 A77 2.09368 0.00003 0.00004 0.00008 0.00012 2.09380 A78 2.09281 -0.00002 -0.00004 -0.00004 -0.00008 2.09273 A79 2.09700 0.00001 0.00002 0.00001 0.00004 2.09703 A80 2.09337 0.00002 0.00002 0.00003 0.00005 2.09342 A81 2.08863 0.00003 0.00002 0.00008 0.00010 2.08873 A82 2.09661 -0.00001 0.00001 -0.00004 -0.00003 2.09658 A83 2.09794 -0.00002 -0.00004 -0.00003 -0.00007 2.09787 A84 3.14142 -0.00000 0.00007 -0.00009 -0.00003 3.14140 A85 3.14133 0.00004 0.00022 0.00034 0.00056 3.14189 D1 0.01020 0.00002 0.00057 0.00023 0.00080 0.01100 D2 3.11633 0.00000 -0.00000 -0.00032 -0.00033 3.11600 D3 -0.00356 -0.00003 -0.00060 -0.00049 -0.00109 -0.00465 D4 -3.13163 -0.00002 -0.00081 -0.00032 -0.00113 -3.13277 D5 -2.78061 -0.00002 0.00064 0.00008 0.00072 -2.77988 D6 -0.70127 0.00002 0.00064 0.00053 0.00117 -0.70010 D7 1.42503 0.00003 0.00069 0.00040 0.00109 1.42612 D8 -3.14007 -0.00003 -0.00011 -0.00103 -0.00112 -3.14119 D9 -0.00295 -0.00004 -0.00028 -0.00060 -0.00088 -0.00383 D10 -1.00529 0.00001 -0.00063 0.00077 0.00014 -1.00514 D11 1.08863 -0.00001 -0.00022 -0.00002 -0.00023 1.08840 D12 3.13545 -0.00001 -0.00042 0.00019 -0.00023 3.13522 D13 2.14183 0.00002 -0.00041 0.00025 -0.00016 2.14168 D14 -2.04743 -0.00001 0.00001 -0.00054 -0.00053 -2.04797 D15 -0.00062 -0.00001 -0.00020 -0.00033 -0.00053 -0.00115 D16 -0.00042 0.00002 0.00001 0.00047 0.00048 0.00006 D17 -3.13726 0.00002 0.00016 0.00046 0.00062 -3.13664 D18 3.13614 0.00002 -0.00020 0.00095 0.00076 3.13689 D19 -0.00070 0.00002 -0.00005 0.00094 0.00089 0.00019 D20 -0.01386 -0.00001 -0.00037 0.00009 -0.00028 -0.01414 D21 -3.11750 0.00001 0.00026 0.00068 0.00094 -3.11656 D22 0.01125 -0.00001 -0.00011 -0.00049 -0.00060 0.01065 D23 -3.14063 0.00000 0.00013 0.00030 0.00043 -3.14020 D24 0.00547 0.00004 0.00046 0.00056 0.00102 0.00649 D25 -3.13857 0.00000 -0.00008 0.00011 0.00003 -3.13854 D26 0.00351 0.00001 0.00025 -0.00012 0.00013 0.00364 D27 3.14014 0.00000 0.00009 -0.00011 -0.00001 3.14012 D28 -0.00575 -0.00003 -0.00046 -0.00029 -0.00075 -0.00649 D29 3.13834 0.00001 0.00009 0.00017 0.00027 3.13861 D30 -0.92671 0.00004 0.00072 0.00067 0.00139 -0.92531 D31 1.26135 0.00003 0.00070 0.00091 0.00161 1.26296 D32 -2.98077 0.00005 0.00079 0.00090 0.00169 -2.97908 D33 -2.99318 -0.00002 0.00024 0.00059 0.00083 -2.99235 D34 -0.80512 -0.00003 0.00022 0.00082 0.00104 -0.80408 D35 1.23594 -0.00001 0.00031 0.00082 0.00112 1.23706 D36 1.16107 -0.00001 0.00061 0.00041 0.00102 1.16210 D37 -2.93405 -0.00001 0.00059 0.00064 0.00124 -2.93282 D38 -0.89299 0.00000 0.00068 0.00064 0.00132 -0.89168 D39 1.14295 -0.00004 -0.00025 -0.00044 -0.00068 1.14227 D40 -0.94431 -0.00003 -0.00051 0.00019 -0.00032 -0.94463 D41 -3.03994 -0.00001 -0.00036 0.00013 -0.00023 -3.04017 D42 -3.09278 0.00001 -0.00006 -0.00011 -0.00017 -3.09295 D43 1.10315 0.00003 -0.00032 0.00051 0.00019 1.10334 D44 -0.99248 0.00004 -0.00017 0.00045 0.00028 -0.99220 D45 -0.97829 -0.00002 -0.00034 -0.00014 -0.00048 -0.97877 D46 -3.06555 -0.00001 -0.00060 0.00048 -0.00012 -3.06567 D47 1.12201 0.00001 -0.00045 0.00042 -0.00003 1.12198 D48 -3.10493 -0.00001 0.00005 0.00015 0.00020 -3.10473 D49 0.04554 -0.00000 0.00008 0.00058 0.00066 0.04620 D50 1.12419 -0.00000 0.00008 0.00021 0.00029 1.12448 D51 -2.00851 0.00001 0.00011 0.00064 0.00074 -2.00777 D52 -0.99756 0.00000 0.00049 -0.00015 0.00035 -0.99722 D53 2.15291 0.00001 0.00052 0.00028 0.00080 2.15372 D54 1.12794 0.00003 -0.00090 0.00110 0.00021 1.12814 D55 -0.98152 0.00003 -0.00091 0.00102 0.00011 -0.98141 D56 -3.06332 0.00004 -0.00091 0.00113 0.00022 -3.06310 D57 -1.09282 -0.00002 -0.00092 0.00071 -0.00020 -1.09302 D58 3.08092 -0.00002 -0.00093 0.00063 -0.00031 3.08061 D59 0.99911 -0.00002 -0.00093 0.00074 -0.00019 0.99892 D60 -3.12147 -0.00001 -0.00094 0.00068 -0.00027 -3.12174 D61 1.05226 -0.00002 -0.00096 0.00059 -0.00037 1.05189 D62 -1.02954 -0.00001 -0.00096 0.00070 -0.00026 -1.02980 D63 1.91961 0.00001 0.00019 0.00024 0.00044 1.92005 D64 -1.26241 -0.00001 -0.00046 -0.00039 -0.00085 -1.26326 D65 -2.16083 0.00001 0.00017 0.00045 0.00062 -2.16021 D66 0.94034 -0.00001 -0.00048 -0.00019 -0.00067 0.93967 D67 -0.11649 0.00002 0.00014 0.00046 0.00060 -0.11589 D68 2.98468 -0.00001 -0.00052 -0.00017 -0.00069 2.98399 D69 0.00593 0.00000 0.00005 0.00017 0.00022 0.00614 D70 -3.13594 0.00000 0.00002 0.00018 0.00020 -3.13573 D71 3.13904 -0.00001 0.00002 -0.00024 -0.00022 3.13882 D72 -0.00282 -0.00001 -0.00000 -0.00023 -0.00023 -0.00305 D73 3.13596 -0.00000 -0.00000 -0.00010 -0.00010 3.13586 D74 0.00341 -0.00000 0.00006 -0.00015 -0.00009 0.00332 D75 0.00262 0.00001 0.00003 0.00030 0.00032 0.00295 D76 -3.12993 0.00001 0.00008 0.00025 0.00034 -3.12959 D77 -3.14053 0.00000 -0.00002 0.00003 0.00001 -3.14052 D78 0.00146 0.00000 -0.00004 0.00007 0.00003 0.00149 D79 0.00132 -0.00000 0.00000 0.00002 0.00002 0.00135 D80 -3.13987 0.00000 -0.00001 0.00005 0.00004 -3.13983 D81 -0.00099 -0.00001 -0.00004 -0.00017 -0.00021 -0.00121 D82 -3.14029 -0.00000 0.00002 -0.00005 -0.00003 -3.14032 D83 3.13147 -0.00000 -0.00010 -0.00012 -0.00022 3.13125 D84 -0.00783 -0.00000 -0.00003 -0.00001 -0.00004 -0.00787 D85 -0.00326 0.00003 0.00054 0.00065 0.00119 -0.00207 D86 3.12329 0.00002 0.00077 0.00047 0.00124 3.12454 D87 -3.13373 0.00001 0.00027 -0.00020 0.00007 -3.13366 D88 -0.00718 -0.00000 0.00051 -0.00038 0.00012 -0.00706 D89 3.03861 0.00000 0.00686 -0.00046 0.00640 3.04501 D90 -0.10388 0.00000 0.00681 -0.00055 0.00626 -0.09762 D91 -0.11460 0.00002 0.00714 0.00043 0.00757 -0.10703 D92 3.02609 0.00002 0.00709 0.00033 0.00742 3.03352 D93 -3.14131 -0.00000 -0.00002 -0.00011 -0.00013 -3.14144 D94 0.00052 0.00000 -0.00002 0.00013 0.00011 0.00063 D95 -0.00012 -0.00000 -0.00000 -0.00014 -0.00015 -0.00027 D96 -3.14148 0.00000 -0.00001 0.00009 0.00009 -3.14139 D97 3.14116 0.00001 0.00004 0.00018 0.00022 3.14139 D98 -0.00067 -0.00000 0.00004 -0.00005 -0.00001 -0.00068 D99 -0.00270 0.00000 -0.00003 0.00007 0.00004 -0.00266 D100 3.13865 -0.00001 -0.00003 -0.00017 -0.00020 3.13846 D101 3.13419 0.00001 0.00039 0.00014 0.00053 3.13472 D102 -0.01433 0.00002 0.00082 0.00040 0.00122 -0.01311 D103 -0.00651 0.00001 0.00044 0.00023 0.00067 -0.00584 D104 3.12815 0.00002 0.00087 0.00049 0.00136 3.12951 D105 -3.13453 -0.00001 -0.00031 -0.00022 -0.00054 -3.13507 D106 0.00466 -0.00000 -0.00005 -0.00017 -0.00022 0.00444 D107 0.00619 -0.00001 -0.00036 -0.00032 -0.00068 0.00551 D108 -3.13781 -0.00000 -0.00010 -0.00026 -0.00036 -3.13817 D109 0.00255 -0.00000 -0.00025 0.00006 -0.00019 0.00236 D110 3.14056 0.00000 0.00002 0.00011 0.00013 3.14069 D111 -3.13224 -0.00001 -0.00067 -0.00020 -0.00087 -3.13311 D112 0.00577 -0.00001 -0.00040 -0.00015 -0.00055 0.00522 D113 -0.00191 0.00000 0.00010 0.00011 0.00021 -0.00171 D114 3.13879 0.00001 0.00013 0.00025 0.00038 3.13917 D115 -3.14108 -0.00000 -0.00017 0.00005 -0.00012 -3.14120 D116 -0.00038 0.00000 -0.00013 0.00019 0.00006 -0.00032 D117 0.00187 -0.00001 -0.00002 -0.00028 -0.00030 0.00157 D118 3.14152 -0.00001 0.00004 -0.00013 -0.00009 3.14143 D119 -3.13615 -0.00001 -0.00029 -0.00032 -0.00061 -3.13676 D120 0.00351 -0.00001 -0.00023 -0.00017 -0.00040 0.00311 D121 -0.00219 0.00001 0.00010 0.00019 0.00029 -0.00189 D122 3.14135 0.00000 0.00003 0.00004 0.00008 3.14143 D123 3.14030 0.00000 0.00006 0.00005 0.00011 3.14041 D124 0.00064 -0.00000 0.00000 -0.00010 -0.00010 0.00054 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.031197 0.001800 NO RMS Displacement 0.004698 0.001200 NO Predicted change in Energy=-1.083642D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754328 -1.737964 2.528506 2 9 0 -3.581159 -1.178754 1.732157 3 9 0 -7.059631 -1.177318 -1.416886 4 8 0 -0.920702 0.328836 -1.293157 5 7 0 -2.148245 2.071509 0.751983 6 7 0 1.562327 -1.008403 0.202361 7 7 0 -1.836845 2.817521 -0.343205 8 7 0 -3.462802 3.823974 0.850423 9 7 0 8.730486 0.873311 -1.623235 10 6 0 -1.589919 -0.194381 -0.156149 11 6 0 -0.887345 -1.551461 0.213705 12 6 0 -1.455478 0.814299 1.018057 13 6 0 -3.075269 -0.458997 -0.483708 14 6 0 -0.812046 -2.502135 -0.994435 15 6 0 0.484876 -1.376046 0.825085 16 6 0 -3.992853 -0.934738 0.454189 17 6 0 -3.576578 -0.237937 -1.771131 18 6 0 2.668822 -0.970444 1.031484 19 6 0 -5.326881 -1.184250 0.177172 20 6 0 -4.908956 -0.472282 -2.103546 21 6 0 -3.118766 2.690583 1.447619 22 6 0 2.416687 -1.337041 2.330263 23 6 0 -5.757154 -0.941961 -1.116355 24 6 0 3.974095 -0.569260 0.476346 25 6 0 -2.654805 3.853394 -0.240814 26 6 0 5.102849 -0.403808 1.297632 27 6 0 4.111487 -0.344088 -0.903440 28 6 0 6.326852 -0.034227 0.763710 29 6 0 5.331687 0.026608 -1.449307 30 6 0 6.450936 0.183485 -0.618233 31 6 0 7.710055 0.564688 -1.173483 32 1 0 -1.512445 -2.019734 0.975699 33 1 0 -0.398887 1.035939 1.169810 34 1 0 -1.866648 0.408794 1.939657 35 1 0 -0.179641 -2.085280 -1.777167 36 1 0 -1.806650 -2.684056 -1.405227 37 1 0 -0.392341 -3.460505 -0.681929 38 1 0 -1.101407 1.285401 -1.339137 39 1 0 -2.896727 0.119988 -2.531862 40 1 0 -5.996590 -1.551668 0.943097 41 1 0 -5.279139 -0.296722 -3.105237 42 1 0 -3.531613 2.293286 2.361814 43 1 0 3.098021 -1.406169 3.163010 44 1 0 -2.662765 4.647735 -0.971459 45 1 0 5.030059 -0.558206 2.366583 46 1 0 3.249595 -0.465014 -1.545322 47 1 0 7.186545 0.089885 1.410069 48 1 0 5.422177 0.194429 -2.515229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443348 0.000000 3 F 8.771453 4.692146 0.000000 4 O 4.656447 4.301556 6.322203 0.000000 5 N 5.108135 3.684860 6.275396 2.954042 0.000000 6 N 2.568281 5.368868 8.774318 3.192213 4.853482 7 N 5.976065 4.829076 6.662510 2.816962 1.361228 8 N 7.178809 5.081216 6.564358 4.824230 2.192917 9 N 9.363483 12.924637 15.924053 9.672168 11.199291 10 C 3.884008 2.915429 5.698541 1.419294 2.504134 11 C 2.843972 3.114682 6.394992 2.409826 3.873696 12 C 3.698479 3.000120 6.426665 2.421439 1.459897 13 C 5.037360 2.384120 4.154750 2.432704 2.964754 14 C 3.930470 4.105317 6.400463 2.848761 5.074803 15 C 1.762166 4.170653 7.873088 3.060919 4.338698 16 C 5.242489 1.364638 3.600680 3.753392 3.539602 17 C 6.284402 3.627421 3.624856 2.757420 3.706722 18 C 2.548617 6.292584 10.033949 4.469539 5.704010 19 C 6.543429 2.337851 2.354463 4.885254 4.586295 20 C 7.425000 4.120043 2.365160 4.147853 4.716614 21 C 5.981739 3.907242 6.220649 4.233342 1.345018 22 C 1.721476 6.029673 10.191528 5.200240 5.911665 23 C 7.504534 3.592359 1.357262 5.003743 5.059241 24 C 3.993010 7.683125 11.211475 5.281738 6.673281 25 C 7.110177 5.483909 6.789235 4.066577 2.101753 26 C 4.712182 8.729339 12.485706 6.597888 7.681360 27 C 4.999166 8.174341 11.213910 5.091919 6.910845 28 C 6.088535 10.020805 13.611010 7.542517 8.732785 29 C 6.315769 9.540097 12.449709 6.261637 8.060811 30 C 6.785667 10.393410 13.602392 7.403898 8.909996 31 C 8.209085 11.788717 14.874053 8.634808 10.156968 32 H 2.762039 2.357765 6.099623 3.318682 4.146392 33 H 3.297044 3.917647 7.480309 2.615051 2.075388 34 H 3.438725 2.345829 6.383511 3.369316 2.062641 35 H 4.419473 4.970661 6.948990 2.571264 5.248895 36 H 4.788314 3.906148 5.464815 3.142449 5.233130 37 H 3.819540 4.604645 7.085610 3.874516 5.978501 38 H 5.248156 4.653394 6.447594 0.974568 2.467107 39 H 6.510723 4.509660 4.500661 2.341512 3.892596 40 H 6.937083 2.568265 2.615285 5.856771 5.289017 41 H 8.379675 5.202066 2.606938 4.761400 5.503560 42 H 5.886260 3.529021 6.226603 4.902523 2.134115 43 H 2.450629 6.834509 11.144762 6.246424 6.740223 44 H 8.043844 6.488525 7.311777 4.668100 3.141962 45 H 4.438460 8.656827 12.683002 7.042166 7.813474 46 H 4.943969 7.609895 10.334603 4.252666 6.391262 47 H 6.779775 10.846965 14.579129 8.549385 9.565470 48 H 7.138782 10.049178 12.604903 6.460932 8.456322 6 7 8 9 10 6 N 0.000000 7 N 5.146816 0.000000 8 N 7.001698 2.254203 0.000000 9 N 7.632572 10.820670 12.786777 0.000000 10 C 3.275335 3.027791 4.546213 10.478696 0.000000 11 C 2.509170 4.505519 5.994471 10.087444 1.572281 12 C 3.618667 2.451810 3.621546 10.523011 1.553792 13 C 4.720153 3.505568 4.502658 11.935218 1.543885 14 C 3.049787 5.456469 7.102793 10.141446 2.575566 15 C 1.297631 4.933690 6.528783 8.890667 2.581459 16 C 5.561373 4.400416 4.804508 13.017991 2.587418 17 C 5.558475 3.794927 4.835764 12.358017 2.560640 18 C 1.383191 6.044790 7.785631 6.869551 4.488834 19 C 6.891498 5.335290 5.386127 14.320774 3.880184 20 C 6.890728 4.833164 5.410648 13.714069 3.858184 21 C 6.094735 2.206012 1.326492 12.374870 3.637645 22 C 2.316441 6.519230 7.962060 7.770448 4.851888 23 C 7.437623 5.486373 5.643262 14.609718 4.341281 24 C 2.466686 6.775616 8.645685 5.395601 5.612382 25 C 6.451177 1.323849 1.358132 11.849761 4.186363 26 C 3.755057 7.824874 9.562663 4.829311 6.852043 27 C 2.856979 6.759607 8.821487 4.830664 5.752120 28 C 4.895389 8.718009 10.522859 3.506934 7.971641 29 C 4.243505 7.771776 9.851487 3.506991 7.044837 30 C 5.098281 8.700638 10.662660 2.585002 8.062981 31 C 6.493236 9.844181 11.813207 1.157067 9.386196 32 H 3.327922 5.024319 6.161860 10.956359 2.149185 33 H 2.993603 2.744261 4.154843 9.548456 2.165736 34 H 4.096891 3.318782 3.923977 11.189693 2.198363 35 H 2.848271 5.370292 7.252769 9.389745 2.862182 36 H 4.091718 5.603227 7.084155 11.123561 2.793860 37 H 3.258143 6.450964 8.052296 10.143667 3.518267 38 H 3.838389 1.969808 4.100575 9.844625 1.956491 39 H 5.350926 3.631839 5.047753 11.686966 2.729576 40 H 7.614529 6.168296 5.943585 15.144417 4.740182 41 H 7.632323 5.401548 5.993869 14.136298 4.724186 42 H 6.443029 3.234840 2.152218 12.971354 4.037177 43 H 3.358871 7.381464 8.703267 7.734910 5.870437 44 H 7.156896 2.103932 2.153578 12.019869 5.026113 45 H 4.112383 8.117441 9.676307 5.626815 7.093705 46 H 2.489286 6.171871 8.318130 5.642459 5.042216 47 H 5.856332 9.588302 11.298903 3.492627 8.919651 48 H 4.871400 8.018210 10.170745 3.493056 7.408503 11 12 13 14 15 11 C 0.000000 12 C 2.562533 0.000000 13 C 2.543005 2.549569 0.000000 14 C 1.539173 3.932285 3.091511 0.000000 15 C 1.512464 2.932545 3.902378 2.502147 0.000000 16 C 3.175274 3.132946 1.395686 3.830507 4.514685 17 C 3.591224 3.658666 1.399156 3.656841 4.952882 18 C 3.694952 4.493923 5.962548 4.308929 2.230860 19 C 4.454846 4.437234 2.456116 4.846980 5.850905 20 C 4.765252 4.829721 2.446724 4.704796 6.203796 21 C 4.949416 2.543913 3.694830 6.184570 5.469118 22 C 3.929685 4.619937 6.233056 4.778680 2.449281 23 C 5.084839 5.113177 2.797499 5.186820 6.551378 24 C 4.966618 5.629205 7.115293 5.367154 3.598218 25 C 5.704644 3.501320 4.339643 6.660065 6.191994 26 C 6.194710 6.676346 8.370056 6.681507 4.742807 27 C 5.262517 6.002092 7.199920 5.376488 4.147896 28 C 7.392506 7.832583 9.494018 7.755353 5.994408 29 C 6.628142 7.264568 8.476150 6.659347 5.534607 30 C 7.586338 8.098565 9.548794 7.752740 6.333180 31 C 8.962012 9.427202 10.855733 9.058899 7.743638 32 H 1.091176 2.834922 2.647299 2.145856 2.103880 33 H 2.801315 1.090201 3.483099 4.168049 2.591823 34 H 2.789362 1.087585 2.843681 4.265511 3.155564 35 H 2.179307 4.224760 3.564057 1.089208 2.777825 36 H 2.179182 4.270142 2.722037 1.091368 3.454892 37 H 2.166019 4.721669 4.030688 1.091918 2.717641 38 H 3.241130 2.429746 2.769624 3.814181 3.779345 39 H 3.790711 3.893737 2.135893 3.685798 4.994242 40 H 5.161047 5.121047 3.429842 5.615774 6.484919 41 H 5.646025 5.732042 3.428672 5.410569 7.059479 42 H 5.136984 2.881566 3.985010 6.454186 5.653116 43 H 4.960106 5.501423 7.232233 5.811550 3.506469 44 H 6.556429 4.484523 5.146530 7.385549 7.030018 45 H 6.374724 6.764945 8.592458 7.014662 4.868651 46 H 4.624804 5.508654 6.413343 4.577146 3.753995 47 H 8.325443 8.681187 10.449521 8.745151 6.885022 48 H 7.092621 7.756963 8.761315 6.960589 6.164497 16 17 18 19 20 16 C 0.000000 17 C 2.368726 0.000000 18 C 6.686738 6.884493 0.000000 19 C 1.385144 2.784771 8.044056 0.000000 20 C 2.755923 1.393071 8.215796 2.425537 0.000000 21 C 3.859260 4.375634 6.860938 4.637255 5.081266 22 C 6.690569 7.344978 1.372877 8.038781 8.606481 23 C 2.362079 2.383126 8.695464 1.384576 1.383685 24 C 7.975358 7.885023 1.474063 9.326085 9.250613 25 C 5.019922 4.464362 7.295832 5.717741 5.221345 26 C 9.150141 9.207458 2.513244 10.518735 10.573975 27 C 8.238468 7.737603 2.493498 9.537105 9.100828 28 C 10.363544 10.224718 3.785418 11.725019 11.604156 29 C 9.565278 8.918001 3.773498 10.849732 10.273641 30 C 10.558089 10.102367 4.284565 11.883616 11.475336 31 C 11.910317 11.330908 5.712489 13.222887 12.695659 32 H 2.757103 3.870468 4.311278 3.985674 4.838661 33 H 4.160802 4.513271 3.668181 5.495424 5.773241 34 H 2.921035 4.136674 4.826755 4.197303 5.136090 35 H 4.565445 3.866768 4.152725 5.579012 5.007465 36 H 3.361105 3.041386 5.376233 4.140704 3.873486 37 H 4.542461 4.659471 4.301965 5.501734 5.599132 38 H 4.062696 2.938308 4.992325 5.123768 4.262769 39 H 3.351185 1.081212 6.697897 3.865947 2.140865 40 H 2.152811 3.866443 8.685333 1.081734 3.410286 41 H 3.838112 2.163795 8.985347 3.400616 1.082239 42 H 3.777819 4.846684 7.132118 4.482065 5.429998 43 H 7.605292 8.382171 2.217537 8.941110 9.629145 44 H 5.913173 5.034315 8.000096 6.513748 5.704522 45 H 9.231033 9.554970 2.743696 10.604322 10.898323 46 H 7.528064 6.833681 2.689365 8.777256 8.177629 47 H 11.266876 11.228193 4.655904 12.638405 12.608039 48 H 9.936561 9.039813 4.638649 11.166558 10.360805 21 22 23 24 25 21 C 0.000000 22 C 6.902323 0.000000 23 C 5.170148 8.879580 0.000000 24 C 7.866297 2.540081 9.867766 0.000000 25 C 2.101951 7.698772 5.778112 8.001032 0.000000 26 C 8.785938 3.025346 11.138070 1.405693 8.981748 27 C 8.186163 3.783535 9.889027 1.404773 7.990034 28 C 9.854543 4.409173 12.263027 2.429878 9.838335 29 C 9.321969 4.964063 11.136040 2.430279 8.938054 30 C 10.106062 5.223102 12.269972 2.810600 9.824724 31 C 11.342529 6.626655 13.551345 4.238534 10.914018 32 H 4.999006 4.211768 4.853436 5.696959 6.105615 33 H 3.195741 3.860719 6.152208 4.709621 3.875188 34 H 2.648860 4.641926 5.128332 6.100176 4.152218 35 H 6.468892 4.916479 5.731710 4.962878 6.614732 36 H 6.224719 5.796975 4.327219 6.436590 6.694288 37 H 7.057212 4.633901 5.942475 5.363456 7.668536 38 H 3.716219 5.720025 5.165922 5.700567 3.195927 39 H 4.742735 7.348168 3.363545 7.532103 4.386998 40 H 5.151030 8.529568 2.161114 10.029833 6.464045 41 H 5.858302 9.479065 2.144873 9.925944 5.684674 42 H 1.078906 6.968683 5.245714 8.251352 3.158544 43 H 7.640313 1.078175 9.845942 2.947216 8.505530 44 H 3.144888 8.515853 6.390692 8.565108 1.079297 45 H 8.820571 2.727199 11.342049 2.165220 9.236767 46 H 7.711778 4.058858 9.029564 2.150095 7.430501 47 H 10.628475 5.063044 13.228260 3.409713 10.664970 48 H 9.740773 5.903995 11.323677 3.410232 9.154159 26 27 28 29 30 26 C 0.000000 27 C 2.414763 0.000000 28 C 1.385585 2.789847 0.000000 29 C 2.789857 1.387183 2.427241 0.000000 30 C 2.415117 2.415098 1.404479 1.402859 0.000000 31 C 3.720473 3.721355 2.454520 2.454025 1.427935 32 H 6.817402 6.161782 8.089608 7.543892 8.414881 33 H 5.688437 5.152312 6.822444 6.381067 7.130488 34 H 7.046021 6.662442 8.289304 7.965373 8.704928 35 H 6.339278 4.712635 7.279926 5.911201 7.103166 36 H 7.761840 6.383697 8.824950 7.635804 8.776667 37 H 6.592357 5.481385 7.679636 6.746356 7.753267 38 H 6.949732 5.478990 7.832140 6.556020 7.666277 39 H 8.884403 7.209868 9.795866 8.299846 9.541741 40 H 11.164266 10.346070 12.417811 11.685222 12.664494 41 H 11.277518 9.645415 12.236695 10.744128 12.000436 42 H 9.108278 8.719782 10.254784 9.910629 10.629357 43 H 2.916110 4.323325 4.250202 5.321239 5.297814 44 H 9.537904 8.415071 10.283229 9.246319 10.154498 45 H 1.082494 3.403332 2.127306 3.872210 3.387938 46 H 3.394213 1.081431 3.871268 2.141499 3.395383 47 H 2.144333 3.872549 1.082707 3.408890 2.159604 48 H 3.872695 2.146106 3.409129 1.082839 2.158022 31 32 33 34 35 31 C 0.000000 32 H 9.815942 0.000000 33 H 8.453877 3.258041 0.000000 34 H 10.071205 2.636745 1.772088 0.000000 35 H 8.344703 3.059237 4.298227 4.783427 0.000000 36 H 10.058614 2.489315 4.738247 4.556048 1.773141 37 H 9.060498 2.465397 4.862817 4.900792 1.770884 38 H 8.842439 4.056024 2.617361 3.479155 3.521791 39 H 10.702652 4.335624 4.558569 4.597712 3.579850 40 H 14.029647 4.508626 6.171012 4.678992 6.443716 41 H 13.160276 5.814705 6.623358 6.131378 5.564853 42 H 11.910561 4.959889 3.579911 2.549831 6.894833 43 H 6.630257 5.139765 4.707984 5.425737 5.967379 44 H 11.149326 7.040583 4.770245 5.203558 7.221396 45 H 4.579884 6.846530 5.783340 6.977243 6.829611 46 H 4.592848 5.608005 4.789178 6.251765 3.799826 47 H 2.678478 8.961673 7.647975 9.074275 8.315679 48 H 2.678014 8.073294 6.940637 8.545111 6.092797 36 37 38 39 40 36 H 0.000000 37 H 1.768135 0.000000 38 H 4.032161 4.843379 0.000000 39 H 3.212513 4.744906 2.450297 0.000000 40 H 4.934828 6.139379 6.100850 4.947618 0.000000 41 H 4.543961 6.305771 4.803715 2.485618 4.298678 42 H 6.476113 7.226722 4.540790 5.392066 4.782525 43 H 6.823312 5.584485 6.719306 8.408194 9.362753 44 H 7.394339 8.425094 3.725361 4.794798 7.294691 45 H 8.092365 6.864341 7.397710 9.342839 11.162449 46 H 5.523531 4.793966 4.694431 6.252421 9.636648 47 H 9.823349 8.626774 8.813486 10.826454 13.293149 48 H 7.859626 7.108315 6.717928 8.319254 12.058072 41 42 43 44 45 41 H 0.000000 42 H 6.296875 0.000000 43 H 10.521341 7.634130 0.000000 44 H 5.987160 4.172414 9.323639 0.000000 45 H 11.674277 9.024037 2.255240 9.870354 0.000000 46 H 8.671849 8.298115 4.803867 7.837443 4.299039 47 H 13.263889 10.983611 4.693294 11.111011 2.446502 48 H 10.728817 10.409664 6.340821 9.358496 4.955028 46 47 48 46 H 0.000000 47 H 4.953970 0.000000 48 H 2.468946 4.304868 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2700900 0.0613909 0.0587067 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 3072.3601149935 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.05D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.72D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-24775.chk" B after Tr= -0.000001 0.000005 0.000198 Rot= 1.000000 0.000154 0.000003 -0.000022 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= 42480507. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 1096. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1176 548. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1649 1447. Error on total polarization charges = 0.02258 SCF Done: E(RB3LYP) = -1795.82581698 A.U. after 11 cycles NFock= 11 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 0.000018863 0.000037348 0.000010333 2 9 0.000004123 0.000000163 -0.000007278 3 9 0.000019217 0.000005042 0.000008395 4 8 0.000004261 0.000000941 -0.000012814 5 7 0.000058805 -0.000013357 0.000046049 6 7 -0.000009104 0.000011056 -0.000019644 7 7 -0.000046366 -0.000000194 -0.000029840 8 7 -0.000000862 -0.000036813 -0.000018793 9 7 0.000024234 0.000007156 -0.000012427 10 6 -0.000018887 0.000020515 -0.000003955 11 6 0.000002407 -0.000035619 0.000015684 12 6 -0.000011609 0.000008045 0.000015646 13 6 0.000015738 -0.000011426 -0.000017535 14 6 0.000000880 0.000004876 -0.000012036 15 6 -0.000001289 -0.000043532 0.000002947 16 6 -0.000024820 -0.000010734 0.000012632 17 6 -0.000004782 -0.000002331 -0.000000793 18 6 0.000000097 0.000030377 0.000008043 19 6 0.000041109 0.000001752 0.000029020 20 6 0.000014041 0.000004351 0.000005635 21 6 -0.000055370 -0.000002350 0.000013787 22 6 0.000017211 -0.000024030 -0.000026653 23 6 -0.000042029 -0.000005578 -0.000030980 24 6 -0.000009779 -0.000004260 0.000012695 25 6 0.000034759 0.000061849 0.000008213 26 6 -0.000022862 0.000000048 0.000003096 27 6 0.000016054 0.000011948 -0.000034155 28 6 0.000007538 0.000002231 0.000024998 29 6 0.000000977 -0.000002879 -0.000002430 30 6 0.000009136 0.000001304 -0.000026228 31 6 -0.000043901 -0.000007056 0.000015493 32 1 0.000000571 0.000013518 -0.000002155 33 1 0.000004888 -0.000010906 -0.000006190 34 1 0.000004878 0.000002518 -0.000005876 35 1 -0.000000776 0.000001425 0.000001150 36 1 0.000000685 0.000001449 0.000002164 37 1 -0.000005146 0.000002233 0.000008691 38 1 0.000002675 -0.000002727 0.000004032 39 1 -0.000000796 0.000002604 0.000001906 40 1 -0.000007311 0.000000345 -0.000001321 41 1 -0.000005313 -0.000001180 -0.000001576 42 1 0.000009946 0.000007121 0.000004203 43 1 -0.000013520 -0.000004573 -0.000001307 44 1 0.000004179 -0.000002295 -0.000004833 45 1 0.000019719 -0.000008728 0.000009492 46 1 -0.000004849 -0.000006814 0.000013348 47 1 -0.000004726 -0.000004421 0.000002368 48 1 -0.000002892 0.000001589 -0.000001203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061849 RMS 0.000017758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033517 RMS 0.000009639 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -8.49D-07 DEPred=-1.08D-06 R= 7.83D-01 TightC=F SS= 1.41D+00 RLast= 1.55D-02 DXNew= 5.3237D-01 4.6493D-02 Trust test= 7.83D-01 RLast= 1.55D-02 DXMaxT set to 3.17D-01 ITU= 1 1 1 -1 1 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00062 0.00240 0.00360 0.00403 0.00529 Eigenvalues --- 0.00706 0.00882 0.01274 0.01416 0.01485 Eigenvalues --- 0.01622 0.01766 0.01858 0.01998 0.02050 Eigenvalues --- 0.02101 0.02114 0.02130 0.02146 0.02155 Eigenvalues --- 0.02156 0.02161 0.02185 0.02193 0.02224 Eigenvalues --- 0.02237 0.02280 0.02284 0.02296 0.02417 Eigenvalues --- 0.02463 0.02481 0.02882 0.03208 0.03575 Eigenvalues --- 0.04043 0.04694 0.04821 0.05276 0.05456 Eigenvalues --- 0.05483 0.05594 0.05635 0.05793 0.06316 Eigenvalues --- 0.07170 0.07874 0.09065 0.09427 0.12490 Eigenvalues --- 0.14210 0.15237 0.15699 0.15935 0.15989 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16016 Eigenvalues --- 0.16028 0.16143 0.16192 0.16534 0.17299 Eigenvalues --- 0.17934 0.19129 0.19157 0.20639 0.22007 Eigenvalues --- 0.22335 0.22499 0.22630 0.23712 0.23944 Eigenvalues --- 0.24003 0.24314 0.24689 0.24822 0.24984 Eigenvalues --- 0.24996 0.25200 0.25465 0.25838 0.26310 Eigenvalues --- 0.26783 0.27193 0.27736 0.28672 0.29873 Eigenvalues --- 0.30959 0.31902 0.32398 0.34074 0.34582 Eigenvalues --- 0.34728 0.34847 0.35013 0.35043 0.35201 Eigenvalues --- 0.35420 0.35517 0.35633 0.35672 0.35717 Eigenvalues --- 0.35789 0.35836 0.36049 0.36158 0.36398 Eigenvalues --- 0.36573 0.39503 0.40882 0.41179 0.41695 Eigenvalues --- 0.42089 0.42669 0.43743 0.44537 0.45461 Eigenvalues --- 0.45657 0.46371 0.46513 0.47310 0.47480 Eigenvalues --- 0.47834 0.47912 0.48662 0.49962 0.50956 Eigenvalues --- 0.51122 0.52124 0.53190 0.54615 0.59802 Eigenvalues --- 0.62426 0.64483 1.29201 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 RFO step: Lambda=-5.79772035D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84889 0.17473 -0.14233 -0.11696 0.29169 RFO-DIIS coefs: -0.03664 -0.01937 Iteration 1 RMS(Cart)= 0.00385242 RMS(Int)= 0.00000670 Iteration 2 RMS(Cart)= 0.00001093 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33001 -0.00000 -0.00022 0.00023 0.00001 3.33002 R2 3.25312 -0.00002 -0.00006 -0.00003 -0.00008 3.25303 R3 2.57879 -0.00001 -0.00006 0.00004 -0.00001 2.57878 R4 2.56485 -0.00002 0.00028 -0.00033 -0.00005 2.56480 R5 2.68208 0.00001 0.00015 -0.00015 -0.00001 2.68207 R6 1.84167 -0.00000 0.00004 -0.00006 -0.00002 1.84165 R7 2.57235 0.00003 0.00004 0.00002 0.00006 2.57241 R8 2.75880 0.00001 0.00008 -0.00006 0.00002 2.75883 R9 2.54172 0.00003 -0.00016 0.00024 0.00008 2.54179 R10 2.45217 0.00001 0.00007 -0.00003 0.00003 2.45220 R11 2.61385 0.00001 -0.00002 0.00003 0.00002 2.61387 R12 2.50171 -0.00000 -0.00003 0.00004 0.00001 2.50172 R13 2.50671 0.00001 0.00010 -0.00009 0.00001 2.50672 R14 2.56650 0.00000 0.00001 -0.00001 -0.00000 2.56649 R15 2.18654 0.00003 -0.00002 0.00005 0.00003 2.18657 R16 2.97118 0.00001 -0.00017 0.00019 0.00002 2.97120 R17 2.93624 0.00002 -0.00003 0.00012 0.00009 2.93633 R18 2.91752 -0.00001 -0.00001 -0.00008 -0.00009 2.91743 R19 2.90862 -0.00001 0.00001 -0.00005 -0.00004 2.90857 R20 2.85814 -0.00000 -0.00001 0.00000 -0.00001 2.85813 R21 2.06202 -0.00001 0.00004 -0.00007 -0.00003 2.06200 R22 2.06018 0.00000 0.00000 -0.00000 0.00000 2.06018 R23 2.05524 -0.00001 0.00002 -0.00003 -0.00001 2.05523 R24 2.63746 0.00001 0.00003 -0.00003 0.00000 2.63747 R25 2.64402 0.00000 -0.00004 0.00004 -0.00000 2.64402 R26 2.05830 -0.00000 -0.00000 0.00001 0.00001 2.05832 R27 2.06239 -0.00000 0.00003 -0.00004 -0.00001 2.06238 R28 2.06343 -0.00000 0.00001 -0.00001 0.00000 2.06343 R29 2.61754 -0.00002 0.00008 -0.00012 -0.00005 2.61750 R30 2.63252 -0.00000 0.00007 -0.00007 -0.00001 2.63251 R31 2.04319 -0.00000 -0.00000 0.00001 0.00000 2.04320 R32 2.59436 -0.00002 0.00005 -0.00008 -0.00004 2.59433 R33 2.78558 -0.00002 -0.00003 -0.00002 -0.00005 2.78553 R34 2.61647 0.00003 -0.00011 0.00017 0.00006 2.61653 R35 2.04418 0.00000 -0.00001 0.00002 0.00001 2.04419 R36 2.61479 0.00000 -0.00006 0.00007 0.00002 2.61480 R37 2.04514 0.00000 -0.00003 0.00004 0.00001 2.04515 R38 2.03884 -0.00000 0.00002 -0.00003 -0.00002 2.03882 R39 2.03746 -0.00001 0.00000 -0.00004 -0.00003 2.03742 R40 2.65637 0.00000 0.00001 0.00001 0.00002 2.65639 R41 2.65464 0.00001 -0.00007 0.00008 0.00001 2.65464 R42 2.03958 0.00000 0.00001 -0.00000 0.00000 2.03958 R43 2.61838 -0.00000 -0.00001 0.00002 0.00001 2.61838 R44 2.04562 0.00001 0.00002 -0.00000 0.00002 2.04564 R45 2.62140 -0.00001 0.00004 -0.00005 -0.00001 2.62139 R46 2.04361 -0.00000 0.00002 -0.00003 -0.00001 2.04360 R47 2.65408 0.00003 -0.00004 0.00009 0.00005 2.65413 R48 2.04602 -0.00000 0.00001 -0.00002 -0.00001 2.04601 R49 2.65102 0.00000 -0.00001 0.00001 -0.00000 2.65102 R50 2.04627 0.00000 -0.00000 -0.00001 -0.00001 2.04626 R51 2.69841 -0.00002 0.00004 -0.00009 -0.00005 2.69836 A1 1.55930 0.00000 0.00005 -0.00006 -0.00001 1.55929 A2 1.88831 -0.00000 0.00006 -0.00007 -0.00001 1.88830 A3 2.10602 0.00000 -0.00006 0.00009 0.00002 2.10604 A4 1.90597 -0.00002 0.00006 -0.00016 -0.00011 1.90586 A5 2.27118 0.00001 0.00003 0.00007 0.00009 2.27127 A6 1.96529 -0.00001 -0.00001 -0.00006 -0.00007 1.96522 A7 1.79800 0.00002 -0.00004 0.00015 0.00011 1.79812 A8 1.79871 0.00003 -0.00004 0.00011 0.00006 1.79877 A9 1.87124 0.00000 -0.00003 -0.00002 -0.00005 1.87119 A10 1.90211 -0.00000 -0.00001 0.00016 0.00015 1.90227 A11 1.92501 -0.00000 -0.00000 -0.00001 -0.00001 1.92500 A12 1.92185 -0.00001 0.00004 -0.00013 -0.00009 1.92176 A13 1.90909 -0.00001 0.00006 -0.00018 -0.00012 1.90898 A14 1.93354 0.00002 -0.00007 0.00018 0.00011 1.93365 A15 1.95016 -0.00000 -0.00004 -0.00000 -0.00004 1.95012 A16 1.98275 -0.00001 0.00001 -0.00006 -0.00005 1.98270 A17 1.85323 -0.00000 0.00018 -0.00025 -0.00007 1.85315 A18 1.92254 0.00000 0.00011 -0.00014 -0.00003 1.92251 A19 1.88714 0.00000 -0.00015 0.00025 0.00010 1.88725 A20 1.86214 0.00000 -0.00012 0.00023 0.00011 1.86225 A21 1.96087 0.00003 0.00007 0.00011 0.00018 1.96104 A22 1.88619 -0.00000 -0.00005 0.00006 0.00001 1.88620 A23 1.87143 -0.00001 -0.00003 0.00007 0.00004 1.87147 A24 1.89761 -0.00001 0.00017 -0.00033 -0.00016 1.89745 A25 1.94509 -0.00001 -0.00009 0.00006 -0.00003 1.94506 A26 1.90102 0.00000 -0.00007 0.00003 -0.00004 1.90098 A27 2.15120 -0.00001 -0.00011 0.00007 -0.00003 2.15117 A28 2.10930 0.00001 0.00009 -0.00008 0.00001 2.10931 A29 2.02265 0.00000 0.00002 0.00000 0.00002 2.02267 A30 1.93488 0.00000 0.00002 -0.00000 0.00002 1.93489 A31 1.93245 -0.00000 -0.00002 0.00002 -0.00000 1.93245 A32 1.91375 -0.00001 0.00010 -0.00020 -0.00010 1.91365 A33 1.89910 0.00000 -0.00006 0.00009 0.00003 1.89913 A34 1.89484 0.00001 -0.00005 0.00010 0.00006 1.89490 A35 1.88780 0.00000 0.00000 0.00000 0.00000 1.88780 A36 1.97699 -0.00000 0.00002 0.00002 0.00003 1.97703 A37 2.10095 0.00001 -0.00011 0.00014 0.00003 2.10097 A38 2.20459 -0.00001 0.00010 -0.00014 -0.00004 2.20455 A39 2.08510 -0.00001 -0.00001 -0.00003 -0.00003 2.08507 A40 2.03268 0.00001 0.00001 0.00003 0.00004 2.03272 A41 2.16541 0.00000 -0.00001 -0.00001 -0.00001 2.16540 A42 2.13610 -0.00000 -0.00001 0.00000 -0.00001 2.13609 A43 2.06510 -0.00000 0.00005 -0.00004 0.00001 2.06510 A44 2.08196 0.00000 -0.00004 0.00004 0.00000 2.08196 A45 1.99636 0.00001 -0.00003 0.00006 0.00003 1.99638 A46 2.08298 0.00002 -0.00005 0.00013 0.00009 2.08306 A47 2.20381 -0.00003 0.00008 -0.00019 -0.00011 2.20370 A48 2.04273 0.00000 -0.00007 0.00009 0.00002 2.04275 A49 2.11278 0.00001 -0.00005 0.00010 0.00005 2.11283 A50 2.12767 -0.00001 0.00012 -0.00019 -0.00007 2.12760 A51 2.06366 0.00000 -0.00006 0.00007 0.00001 2.06367 A52 2.11849 0.00000 -0.00006 0.00008 0.00002 2.11851 A53 2.10103 -0.00000 0.00011 -0.00015 -0.00003 2.10100 A54 1.92577 -0.00001 0.00000 0.00002 0.00002 1.92579 A55 2.14701 0.00001 0.00004 -0.00004 -0.00001 2.14701 A56 2.21039 0.00001 -0.00004 0.00003 -0.00001 2.21038 A57 1.92675 0.00001 -0.00002 0.00005 0.00003 1.92677 A58 2.10175 -0.00002 0.00005 -0.00014 -0.00010 2.10165 A59 2.25460 0.00001 -0.00002 0.00010 0.00008 2.25468 A60 2.06546 0.00000 -0.00006 0.00007 0.00000 2.06547 A61 2.08190 0.00001 -0.00007 0.00010 0.00003 2.08193 A62 2.13582 -0.00001 0.00013 -0.00016 -0.00003 2.13579 A63 2.12121 -0.00001 0.00007 -0.00009 -0.00002 2.12119 A64 2.09455 0.00000 -0.00001 0.00001 -0.00001 2.09455 A65 2.06742 0.00001 -0.00005 0.00008 0.00003 2.06745 A66 1.99630 -0.00002 0.00003 -0.00011 -0.00009 1.99622 A67 2.12713 0.00000 0.00004 -0.00005 -0.00001 2.12713 A68 2.15974 0.00002 -0.00007 0.00016 0.00009 2.15984 A69 2.11251 -0.00001 0.00002 -0.00004 -0.00002 2.11249 A70 2.10153 0.00002 -0.00002 0.00013 0.00011 2.10164 A71 2.06913 -0.00001 -0.00000 -0.00009 -0.00009 2.06904 A72 2.11224 0.00000 0.00003 -0.00003 0.00000 2.11224 A73 2.07958 -0.00002 0.00006 -0.00017 -0.00011 2.07947 A74 2.09136 0.00002 -0.00009 0.00020 0.00011 2.09147 A75 2.09272 -0.00000 0.00004 -0.00007 -0.00002 2.09270 A76 2.09666 -0.00001 -0.00003 0.00002 -0.00002 2.09664 A77 2.09380 0.00001 -0.00001 0.00005 0.00004 2.09384 A78 2.09273 -0.00001 0.00002 -0.00005 -0.00002 2.09271 A79 2.09703 0.00000 -0.00001 0.00003 0.00002 2.09705 A80 2.09342 0.00000 -0.00001 0.00002 0.00001 2.09343 A81 2.08873 0.00001 -0.00007 0.00010 0.00003 2.08876 A82 2.09658 -0.00000 0.00006 -0.00007 -0.00001 2.09658 A83 2.09787 -0.00001 0.00001 -0.00003 -0.00003 2.09784 A84 3.14140 -0.00000 0.00012 -0.00014 -0.00002 3.14138 A85 3.14189 0.00000 -0.00002 0.00014 0.00012 3.14201 D1 0.01100 -0.00002 -0.00031 -0.00032 -0.00063 0.01037 D2 3.11600 -0.00001 -0.00018 0.00010 -0.00008 3.11593 D3 -0.00465 0.00002 0.00026 0.00031 0.00057 -0.00408 D4 -3.13277 0.00000 -0.00046 0.00007 -0.00039 -3.13316 D5 -2.77988 0.00000 0.00052 -0.00004 0.00048 -2.77941 D6 -0.70010 -0.00001 0.00055 -0.00012 0.00043 -0.69967 D7 1.42612 0.00001 0.00045 0.00020 0.00065 1.42678 D8 -3.14119 0.00001 -0.00018 0.00018 0.00000 -3.14119 D9 -0.00383 0.00002 0.00031 0.00017 0.00048 -0.00336 D10 -1.00514 0.00000 -0.00041 0.00004 -0.00037 -1.00551 D11 1.08840 -0.00000 -0.00020 -0.00026 -0.00045 1.08794 D12 3.13522 -0.00000 -0.00032 -0.00015 -0.00047 3.13474 D13 2.14168 -0.00001 -0.00102 0.00006 -0.00095 2.14073 D14 -2.04797 -0.00001 -0.00080 -0.00024 -0.00104 -2.04900 D15 -0.00115 -0.00001 -0.00093 -0.00013 -0.00106 -0.00220 D16 0.00006 -0.00001 -0.00037 0.00022 -0.00015 -0.00008 D17 -3.13664 -0.00000 -0.00013 0.00019 0.00005 -3.13659 D18 3.13689 -0.00000 0.00017 0.00020 0.00038 3.13728 D19 0.00019 0.00001 0.00041 0.00017 0.00058 0.00077 D20 -0.01414 0.00001 0.00026 0.00025 0.00051 -0.01363 D21 -3.11656 -0.00000 0.00013 -0.00021 -0.00009 -3.11664 D22 0.01065 0.00001 -0.00005 -0.00000 -0.00006 0.01059 D23 -3.14020 0.00000 0.00011 0.00010 0.00021 -3.13999 D24 0.00649 -0.00003 -0.00016 -0.00051 -0.00067 0.00582 D25 -3.13854 -0.00000 -0.00014 0.00010 -0.00005 -3.13859 D26 0.00364 -0.00001 0.00025 -0.00050 -0.00024 0.00340 D27 3.14012 -0.00001 0.00001 -0.00046 -0.00045 3.13967 D28 -0.00649 0.00002 -0.00005 0.00064 0.00059 -0.00591 D29 3.13861 -0.00000 -0.00007 0.00002 -0.00005 3.13856 D30 -0.92531 -0.00000 -0.00018 0.00027 0.00009 -0.92522 D31 1.26296 -0.00000 -0.00006 0.00003 -0.00003 1.26293 D32 -2.97908 -0.00000 -0.00009 0.00012 0.00003 -2.97905 D33 -2.99235 0.00000 -0.00018 0.00016 -0.00002 -2.99237 D34 -0.80408 -0.00000 -0.00005 -0.00009 -0.00014 -0.80422 D35 1.23706 0.00000 -0.00009 0.00001 -0.00008 1.23699 D36 1.16210 -0.00001 -0.00016 0.00014 -0.00002 1.16208 D37 -2.93282 -0.00001 -0.00003 -0.00011 -0.00014 -2.93296 D38 -0.89168 -0.00001 -0.00007 -0.00001 -0.00008 -0.89176 D39 1.14227 -0.00000 -0.00021 -0.00020 -0.00041 1.14187 D40 -0.94463 -0.00000 -0.00030 -0.00012 -0.00042 -0.94505 D41 -3.04017 0.00001 -0.00027 0.00002 -0.00025 -3.04042 D42 -3.09295 -0.00000 -0.00022 -0.00020 -0.00043 -3.09337 D43 1.10334 -0.00000 -0.00031 -0.00013 -0.00044 1.10290 D44 -0.99220 0.00001 -0.00028 0.00001 -0.00027 -0.99247 D45 -0.97877 -0.00001 -0.00016 -0.00040 -0.00056 -0.97933 D46 -3.06567 -0.00001 -0.00024 -0.00033 -0.00057 -3.06624 D47 1.12198 -0.00000 -0.00022 -0.00019 -0.00040 1.12157 D48 -3.10473 -0.00001 0.00001 -0.00031 -0.00030 -3.10503 D49 0.04620 -0.00001 -0.00008 -0.00010 -0.00018 0.04602 D50 1.12448 -0.00000 0.00000 -0.00016 -0.00016 1.12432 D51 -2.00777 -0.00000 -0.00009 0.00005 -0.00004 -2.00781 D52 -0.99722 0.00000 -0.00005 0.00001 -0.00004 -0.99726 D53 2.15372 0.00000 -0.00014 0.00022 0.00008 2.15379 D54 1.12814 -0.00000 0.00000 0.00012 0.00012 1.12826 D55 -0.98141 -0.00000 0.00008 -0.00001 0.00007 -0.98134 D56 -3.06310 0.00000 0.00002 0.00011 0.00013 -3.06297 D57 -1.09302 0.00001 -0.00006 0.00031 0.00024 -1.09278 D58 3.08061 0.00000 0.00001 0.00019 0.00020 3.08080 D59 0.99892 0.00001 -0.00004 0.00030 0.00026 0.99918 D60 -3.12174 -0.00000 0.00011 -0.00003 0.00007 -3.12167 D61 1.05189 -0.00000 0.00018 -0.00016 0.00002 1.05191 D62 -1.02980 -0.00000 0.00013 -0.00004 0.00008 -1.02972 D63 1.92005 -0.00000 0.00023 -0.00016 0.00007 1.92012 D64 -1.26326 0.00001 0.00038 0.00033 0.00071 -1.26255 D65 -2.16021 -0.00001 0.00027 -0.00033 -0.00005 -2.16026 D66 0.93967 0.00001 0.00042 0.00016 0.00058 0.94025 D67 -0.11589 -0.00000 0.00009 0.00003 0.00012 -0.11577 D68 2.98399 0.00001 0.00024 0.00052 0.00075 2.98474 D69 0.00614 -0.00000 -0.00003 0.00012 0.00009 0.00623 D70 -3.13573 0.00000 -0.00009 0.00016 0.00007 -3.13566 D71 3.13882 -0.00000 0.00006 -0.00008 -0.00003 3.13880 D72 -0.00305 -0.00000 -0.00000 -0.00004 -0.00004 -0.00310 D73 3.13586 -0.00000 0.00005 -0.00010 -0.00006 3.13580 D74 0.00332 -0.00000 0.00007 -0.00014 -0.00007 0.00325 D75 0.00295 0.00000 -0.00004 0.00009 0.00005 0.00300 D76 -3.12959 -0.00000 -0.00002 0.00006 0.00004 -3.12955 D77 -3.14052 0.00000 -0.00003 0.00003 0.00001 -3.14052 D78 0.00149 0.00000 -0.00005 0.00008 0.00003 0.00152 D79 0.00135 0.00000 0.00003 -0.00001 0.00002 0.00137 D80 -3.13983 0.00000 0.00001 0.00004 0.00005 -3.13978 D81 -0.00121 -0.00000 0.00005 -0.00009 -0.00004 -0.00125 D82 -3.14032 -0.00000 -0.00000 0.00000 0.00000 -3.14032 D83 3.13125 0.00000 0.00003 -0.00006 -0.00003 3.13122 D84 -0.00787 0.00000 -0.00002 0.00004 0.00001 -0.00785 D85 -0.00207 -0.00002 -0.00018 -0.00024 -0.00042 -0.00249 D86 3.12454 -0.00000 0.00063 0.00001 0.00064 3.12518 D87 -3.13366 -0.00002 -0.00036 -0.00035 -0.00071 -3.13437 D88 -0.00706 0.00000 0.00045 -0.00009 0.00035 -0.00670 D89 3.04501 0.00001 0.00613 -0.00007 0.00606 3.05107 D90 -0.09762 0.00001 0.00626 -0.00015 0.00612 -0.09151 D91 -0.10703 0.00000 0.00632 0.00004 0.00636 -0.10067 D92 3.03352 0.00000 0.00645 -0.00003 0.00642 3.03994 D93 -3.14144 0.00000 0.00003 -0.00002 0.00001 -3.14143 D94 0.00063 -0.00000 -0.00002 0.00001 -0.00001 0.00062 D95 -0.00027 0.00000 0.00005 -0.00007 -0.00001 -0.00028 D96 -3.14139 -0.00000 0.00000 -0.00004 -0.00004 -3.14142 D97 3.14139 -0.00000 -0.00007 0.00007 -0.00000 3.14139 D98 -0.00068 0.00000 -0.00002 0.00004 0.00002 -0.00066 D99 -0.00266 -0.00000 -0.00002 -0.00002 -0.00004 -0.00270 D100 3.13846 0.00000 0.00003 -0.00006 -0.00002 3.13843 D101 3.13472 0.00000 0.00036 0.00016 0.00052 3.13523 D102 -0.01311 0.00001 0.00077 0.00024 0.00101 -0.01211 D103 -0.00584 0.00000 0.00023 0.00023 0.00046 -0.00538 D104 3.12951 0.00001 0.00064 0.00031 0.00095 3.13046 D105 -3.13507 -0.00000 -0.00031 -0.00017 -0.00048 -3.13555 D106 0.00444 -0.00000 -0.00020 -0.00014 -0.00034 0.00411 D107 0.00551 -0.00000 -0.00019 -0.00024 -0.00043 0.00508 D108 -3.13817 -0.00000 -0.00007 -0.00021 -0.00028 -3.13845 D109 0.00236 -0.00000 -0.00013 -0.00005 -0.00017 0.00219 D110 3.14069 0.00000 0.00005 0.00002 0.00008 3.14076 D111 -3.13311 -0.00000 -0.00052 -0.00013 -0.00065 -3.13376 D112 0.00522 -0.00000 -0.00035 -0.00006 -0.00041 0.00481 D113 -0.00171 0.00000 0.00004 0.00007 0.00011 -0.00160 D114 3.13917 0.00000 0.00009 0.00014 0.00023 3.13941 D115 -3.14120 -0.00000 -0.00008 0.00004 -0.00004 -3.14124 D116 -0.00032 0.00000 -0.00002 0.00011 0.00008 -0.00024 D117 0.00157 -0.00000 -0.00003 -0.00013 -0.00016 0.00141 D118 3.14143 -0.00000 0.00002 -0.00013 -0.00011 3.14132 D119 -3.13676 -0.00000 -0.00021 -0.00020 -0.00041 -3.13717 D120 0.00311 -0.00000 -0.00016 -0.00020 -0.00036 0.00275 D121 -0.00189 0.00000 0.00007 0.00012 0.00019 -0.00170 D122 3.14143 0.00000 0.00003 0.00012 0.00015 3.14157 D123 3.14041 0.00000 0.00001 0.00005 0.00007 3.14048 D124 0.00054 0.00000 -0.00003 0.00005 0.00002 0.00057 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.025980 0.001800 NO RMS Displacement 0.003853 0.001200 NO Predicted change in Energy=-2.493824D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754158 -1.737132 2.529485 2 9 0 -3.581149 -1.177851 1.732784 3 9 0 -7.059659 -1.178268 -1.416235 4 8 0 -0.920583 0.327109 -1.293606 5 7 0 -2.147026 2.072010 0.750531 6 7 0 1.561907 -1.008845 0.202807 7 7 0 -1.834582 2.817467 -0.344780 8 7 0 -3.461066 3.825033 0.847075 9 7 0 8.728978 0.876699 -1.622998 10 6 0 -1.589931 -0.194979 -0.156159 11 6 0 -0.887730 -1.551987 0.214702 12 6 0 -1.455188 0.814449 1.017432 13 6 0 -3.075271 -0.459602 -0.483543 14 6 0 -0.812693 -2.503506 -0.992759 15 6 0 0.484583 -1.376428 0.825823 16 6 0 -3.992875 -0.934672 0.454674 17 6 0 -3.576540 -0.239389 -1.771124 18 6 0 2.668500 -0.970619 1.031801 19 6 0 -5.326896 -1.184267 0.177824 20 6 0 -4.908932 -0.473846 -2.103384 21 6 0 -3.117974 2.691759 1.445048 22 6 0 2.416562 -1.336852 2.330700 23 6 0 -5.757185 -0.942816 -1.115890 24 6 0 3.973661 -0.569241 0.476607 25 6 0 -2.651896 3.853946 -0.243302 26 6 0 5.104131 -0.410544 1.296882 27 6 0 4.109188 -0.336956 -0.902188 28 6 0 6.327876 -0.040112 0.762948 29 6 0 5.329108 0.034625 -1.448069 30 6 0 6.449977 0.185096 -0.617998 31 6 0 7.708755 0.567335 -1.173242 32 1 0 -1.512983 -2.019438 0.977056 33 1 0 -0.398460 1.035417 1.169211 34 1 0 -1.866736 0.409747 1.939209 35 1 0 -0.180070 -2.087439 -1.775742 36 1 0 -1.807335 -2.685373 -1.403469 37 1 0 -0.393375 -3.461784 -0.679454 38 1 0 -1.100625 1.283762 -1.340094 39 1 0 -2.896651 0.117960 -2.532096 40 1 0 -5.996680 -1.551103 0.943968 41 1 0 -5.279116 -0.298956 -3.105197 42 1 0 -3.531663 2.295087 2.359124 43 1 0 3.097835 -1.405228 3.163536 44 1 0 -2.658854 4.648001 -0.974271 45 1 0 5.033120 -0.571360 2.365016 46 1 0 3.245959 -0.452937 -1.543176 47 1 0 7.188916 0.078666 1.408505 48 1 0 5.418108 0.208177 -2.513193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443244 0.000000 3 F 8.771361 4.692159 0.000000 4 O 4.656379 4.301459 6.322140 0.000000 5 N 5.107946 3.685530 6.276396 2.954206 0.000000 6 N 2.568325 5.368466 8.773904 3.191673 4.852613 7 N 5.975562 4.830045 6.664484 2.817366 1.361261 8 N 7.178879 5.082101 6.565475 4.824111 2.192969 9 N 9.363385 12.923687 15.923150 9.670811 11.195976 10 C 3.884028 2.915321 5.698471 1.419291 2.504332 11 C 2.843992 3.114332 6.394711 2.409787 3.873796 12 C 3.698389 3.000117 6.426800 2.421610 1.459909 13 C 5.037355 2.384093 4.154726 2.432652 2.965407 14 C 3.930465 4.104912 6.400013 2.848602 5.074924 15 C 1.762169 4.170394 7.872844 3.060802 4.338520 16 C 5.242433 1.364632 3.600667 3.753339 3.540456 17 C 6.284379 3.627411 3.624853 2.757363 3.707401 18 C 2.548589 6.292253 10.033597 4.469131 5.703157 19 C 6.543332 2.337857 2.354470 4.885178 4.587255 20 C 7.424954 4.120050 2.365166 4.147794 4.717450 21 C 5.982014 3.907838 6.221007 4.233240 1.345059 22 C 1.721432 6.029538 10.191341 5.200086 5.911312 23 C 7.504484 3.592397 1.357234 5.003700 5.060232 24 C 3.992929 7.682678 11.211062 5.281166 6.671885 25 C 7.109831 5.485199 6.791710 4.066836 2.101878 26 C 4.711837 8.729998 12.486320 6.599389 7.683804 27 C 4.999309 8.172605 11.212278 5.088495 6.904694 28 C 6.088256 10.021169 13.611405 7.543502 8.734139 29 C 6.315871 9.538376 12.448039 6.258438 8.054649 30 C 6.785570 10.392656 13.601699 7.402822 8.907400 31 C 8.208969 11.787816 14.873205 8.633520 10.153884 32 H 2.762184 2.357267 6.099264 3.318603 4.146477 33 H 3.296346 3.917356 7.480408 2.615297 2.075404 34 H 3.438983 2.345696 6.383356 3.369440 2.062677 35 H 4.419329 4.970357 6.948711 2.571158 5.248998 36 H 4.788375 3.905781 5.464287 3.142204 5.233335 37 H 3.819495 4.604036 7.084958 3.874383 5.978547 38 H 5.247825 4.653506 6.448060 0.974557 2.467185 39 H 6.510712 4.509642 4.500665 2.341462 3.893056 40 H 6.937023 2.568334 2.615241 5.856721 5.290010 41 H 8.379641 5.202077 2.606936 4.761369 5.504371 42 H 5.886941 3.529313 6.226098 4.902357 2.134140 43 H 2.450511 6.834295 11.144527 6.246181 6.739610 44 H 8.043313 6.489940 7.314904 4.668369 3.142075 45 H 4.437971 8.658705 12.684695 7.045519 7.819748 46 H 4.944168 7.607025 10.331891 4.246272 6.381280 47 H 6.779368 10.847963 14.580155 8.551438 9.569021 48 H 7.138996 10.046693 12.602390 6.456047 8.447309 6 7 8 9 10 6 N 0.000000 7 N 5.145547 0.000000 8 N 7.000837 2.254143 0.000000 9 N 7.632545 10.816156 12.782454 0.000000 10 C 3.274952 3.028244 4.546221 10.477595 0.000000 11 C 2.509156 4.505738 5.994523 10.087454 1.572290 12 C 3.618131 2.451864 3.621628 10.521073 1.553839 13 C 4.719762 3.506814 4.503053 11.934167 1.543840 14 C 3.049937 5.456821 7.102766 10.142311 2.575519 15 C 1.297650 4.933314 6.528690 8.890634 2.581417 16 C 5.560984 4.401807 4.805371 13.017040 2.587355 17 C 5.558066 3.796478 4.836097 12.356916 2.560606 18 C 1.383200 6.043370 7.784856 6.869493 4.488552 19 C 6.891082 5.336970 5.387235 14.319852 3.880096 20 C 6.890319 4.834983 5.411274 13.713035 3.858137 21 C 6.094171 2.205987 1.326497 12.371646 3.637586 22 C 2.316453 6.518342 7.961955 7.770337 4.851838 23 C 7.437232 5.488274 5.644269 14.608789 4.341238 24 C 2.466734 6.773489 8.644192 5.395565 5.611953 25 C 6.449952 1.323853 1.358129 11.844486 4.186783 26 C 3.755305 7.826930 9.565827 4.829308 6.853339 27 C 2.856762 6.751998 8.814239 4.830630 5.749492 28 C 4.895576 8.718861 10.524725 3.506932 7.972478 29 C 4.243351 7.764014 9.843884 3.506965 7.042361 30 C 5.098279 8.697008 10.659473 2.584993 8.062125 31 C 6.493196 9.839956 11.809284 1.157083 9.385155 32 H 3.328018 5.024573 6.161962 10.956535 2.149128 33 H 2.992654 2.744143 4.155152 9.546295 2.165660 34 H 4.096717 3.318848 3.924134 11.188232 2.198381 35 H 2.848245 5.370583 7.252684 9.390451 2.862195 36 H 4.091779 5.603821 7.084149 11.124318 2.793762 37 H 3.258592 6.451208 8.052250 10.145444 3.518181 38 H 3.837404 1.970176 4.100421 9.842095 1.956476 39 H 5.350525 3.633137 5.047748 11.685777 2.729565 40 H 7.614171 6.169954 5.944877 15.143598 4.740126 41 H 7.631935 5.403407 5.994418 14.135267 4.724164 42 H 6.442835 3.234819 2.152210 12.968903 4.037004 43 H 3.358885 7.380255 8.702920 7.734848 5.870283 44 H 7.155434 2.103934 2.153630 12.013588 5.026565 45 H 4.112889 8.123575 9.684194 5.626766 7.096674 46 H 2.488679 6.159837 8.306535 5.642499 5.037478 47 H 5.856587 9.591587 11.303654 3.492658 8.921390 48 H 4.871149 8.006993 10.159370 3.493026 7.404779 11 12 13 14 15 11 C 0.000000 12 C 2.562500 0.000000 13 C 2.542870 2.549667 0.000000 14 C 1.539150 3.932238 3.091295 0.000000 15 C 1.512459 2.932468 3.902251 2.502093 0.000000 16 C 3.174995 3.133047 1.395687 3.830126 4.514480 17 C 3.591117 3.658791 1.399153 3.656628 4.952748 18 C 3.694917 4.493493 5.962240 4.308978 2.230831 19 C 4.454523 4.437334 2.456087 4.846513 5.850651 20 C 4.765079 4.829859 2.446712 4.704485 6.203620 21 C 4.949456 2.544014 3.694910 6.184497 5.469186 22 C 3.929641 4.619872 6.232958 4.778551 2.449238 23 C 5.084600 5.113338 2.797503 5.186416 6.551178 24 C 4.966639 5.628453 7.114868 5.367458 3.598218 25 C 5.704924 3.501442 4.340928 6.660446 6.191715 26 C 6.194868 6.678575 8.371077 6.680700 4.742895 27 C 5.262407 5.997745 7.197690 5.378388 4.147805 28 C 7.392652 7.833972 9.494677 7.754905 5.994479 29 C 6.628063 7.260406 8.473969 6.661167 5.534536 30 C 7.586355 8.097058 9.547987 7.753413 6.333159 31 C 8.962001 9.425389 10.854745 9.059676 7.743587 32 H 1.091163 2.834765 2.647108 2.145903 2.103949 33 H 2.800916 1.090201 3.483101 4.167695 2.591269 34 H 2.789404 1.087580 2.843598 4.265499 3.155748 35 H 2.179302 4.224772 3.563961 1.089214 2.777668 36 H 2.179155 4.270073 2.721760 1.091362 3.454847 37 H 2.165924 4.721551 4.030390 1.091918 2.717605 38 H 3.241017 2.429793 2.769878 3.814046 3.778980 39 H 3.790697 3.893849 2.135896 3.685719 4.994152 40 H 5.160737 5.121171 3.429839 5.615310 6.484693 41 H 5.645891 5.732204 3.428675 5.410302 7.059326 42 H 5.137013 2.881696 3.984641 6.454023 5.653429 43 H 4.960029 5.501159 7.232055 5.811474 3.506397 44 H 6.556706 4.484619 5.147992 7.385980 7.029600 45 H 6.375103 6.770124 8.594927 7.012943 4.868926 46 H 4.624438 5.501251 6.409431 4.580442 3.753691 47 H 8.325647 8.684172 10.450985 8.744108 6.885122 48 H 7.092474 7.750811 8.758019 6.963320 6.164388 16 17 18 19 20 16 C 0.000000 17 C 2.368741 0.000000 18 C 6.686426 6.884157 0.000000 19 C 1.385119 2.784770 8.043711 0.000000 20 C 2.755935 1.393067 8.215451 2.425552 0.000000 21 C 3.859701 4.375577 6.860544 4.637754 5.081333 22 C 6.690449 7.344839 1.372858 8.038614 8.606320 23 C 2.362102 2.383140 8.695143 1.384610 1.383694 24 C 7.974943 7.884582 1.474038 9.325658 9.250184 25 C 5.021579 4.465938 7.294444 5.719839 5.223399 26 C 9.150931 9.208474 2.513214 10.519375 10.574840 27 C 8.236611 7.735307 2.493475 9.535410 9.098796 28 C 10.364033 10.225394 3.785387 11.725408 11.604733 29 C 9.563438 8.915717 3.773474 10.848026 10.271584 30 C 10.557351 10.101531 4.284516 11.882897 11.474554 31 C 11.909420 11.329879 5.712415 13.222016 12.694694 32 H 2.756713 3.870315 4.311359 3.985250 4.838433 33 H 4.160725 4.513413 3.667329 5.495392 5.773397 34 H 2.920920 4.136590 4.826714 4.197149 5.135975 35 H 4.565206 3.866693 4.152582 5.578706 5.007311 36 H 3.360689 3.041068 5.376246 4.140183 3.873065 37 H 4.541910 4.659197 4.302253 5.501058 5.598714 38 H 4.062974 2.938695 4.991435 5.124121 4.263215 39 H 3.351200 1.081215 6.697557 3.865948 2.140865 40 H 2.152819 3.866445 8.685047 1.081737 3.410283 41 H 3.838129 2.163808 8.985015 3.400630 1.082244 42 H 3.777697 4.846084 7.132226 4.481834 5.429349 43 H 7.605099 8.381964 2.217545 8.940883 9.628927 44 H 5.915043 5.036239 7.998370 6.516220 5.707106 45 H 9.233092 9.557410 2.743774 10.606102 10.900481 46 H 7.524905 6.829645 2.689230 8.774425 8.174137 47 H 11.268056 11.229703 4.655863 12.639427 12.609383 48 H 9.933829 9.036298 4.638630 11.164032 10.357647 21 22 23 24 25 21 C 0.000000 22 C 6.902549 0.000000 23 C 5.170490 8.879436 0.000000 24 C 7.865322 2.539970 9.867369 0.000000 25 C 2.102007 7.697995 5.780411 7.998803 0.000000 26 C 8.789155 3.024872 11.138804 1.405702 8.984096 27 C 8.180128 3.783693 9.887267 1.404777 7.981856 28 C 9.856595 4.408827 12.263507 2.429876 9.839336 29 C 9.315777 4.964169 11.134255 2.430281 8.929451 30 C 10.103722 5.222985 12.269266 2.810573 9.820638 31 C 11.339607 6.626526 13.550475 4.238482 10.909156 32 H 4.999039 4.211840 4.853122 5.697085 6.105984 33 H 3.196141 3.860190 6.152319 4.708510 3.875212 34 H 2.649032 4.642254 5.128220 6.099825 4.152389 35 H 6.468809 4.916172 5.731472 4.963011 6.615009 36 H 6.224577 5.796882 4.326721 6.436817 6.694920 37 H 7.057127 4.633801 5.941896 5.364167 7.668836 38 H 3.716068 5.719524 5.166378 5.699333 3.196128 39 H 4.742478 7.348027 3.363561 7.531648 4.388174 40 H 5.151689 8.529454 2.161108 10.029466 6.466200 41 H 5.858296 9.478907 2.144865 9.925535 5.686767 42 H 1.078898 6.969445 5.245254 8.250947 3.158583 43 H 7.640340 1.078157 9.845744 2.947123 8.504402 44 H 3.144961 8.514761 6.393508 8.562413 1.079300 45 H 8.828059 2.726449 11.343957 2.165305 9.243707 46 H 7.701834 4.059079 9.026580 2.150023 7.417790 47 H 10.633041 5.062558 13.229418 3.409704 10.668775 48 H 9.731421 5.904210 11.320972 3.410236 9.141608 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.385590 2.789869 0.000000 29 C 2.789901 1.387179 2.427286 0.000000 30 C 2.415130 2.415077 1.404506 1.402857 0.000000 31 C 3.720461 3.721303 2.454516 2.453982 1.427909 32 H 6.817405 6.162070 8.089663 7.544177 8.415040 33 H 5.690835 5.147133 6.823885 6.376267 7.128692 34 H 7.048294 6.659036 8.290817 7.962069 8.703878 35 H 6.338436 4.714342 7.279413 5.912831 7.103683 36 H 7.761128 6.385263 8.824536 7.637356 8.777230 37 H 6.590792 5.485183 7.678775 6.749997 7.754675 38 H 6.951497 5.473631 7.833139 6.550838 7.664208 39 H 8.885544 7.207310 9.796642 8.297299 9.540845 40 H 11.164830 10.344613 12.418154 11.683744 12.663862 41 H 11.278411 9.643389 12.237313 10.742056 11.999671 42 H 9.111845 8.714723 10.257263 9.905436 10.627721 43 H 2.915307 4.323673 4.249651 5.321528 5.297734 44 H 9.539966 8.406032 10.283854 9.236627 10.149643 45 H 1.082504 3.403412 2.127261 3.872266 3.387931 46 H 3.394190 1.081426 3.871285 2.141558 3.395405 47 H 2.144321 3.872566 1.082701 3.408935 2.159645 48 H 3.872734 2.146109 3.409168 1.082835 2.158021 31 32 33 34 35 31 C 0.000000 32 H 9.816090 0.000000 33 H 8.451812 3.257487 0.000000 34 H 10.069867 2.636630 1.772060 0.000000 35 H 8.345321 3.059277 4.297984 4.783475 0.000000 36 H 10.059279 2.489380 4.737920 4.555962 1.773162 37 H 9.062127 2.465341 4.862345 4.900708 1.770924 38 H 8.840039 4.055904 2.617503 3.479174 3.521677 39 H 10.701545 4.335569 4.558767 4.597655 3.579897 40 H 14.028875 4.508212 6.170972 4.678875 6.443402 41 H 13.159320 5.814517 6.623588 6.131282 5.564746 42 H 11.908389 4.959870 3.580450 2.550062 6.894695 43 H 6.630176 5.139804 4.707245 5.425871 5.967121 44 H 11.143552 7.040983 4.770185 5.203712 7.221694 45 H 4.579838 6.846519 5.789105 6.982256 6.828009 46 H 4.592859 5.608299 4.780589 6.245869 3.803072 47 H 2.678516 8.961653 7.651202 9.077229 8.314649 48 H 2.677971 8.073669 6.933750 8.540110 6.095350 36 37 38 39 40 36 H 0.000000 37 H 1.768134 0.000000 38 H 4.032058 4.843228 0.000000 39 H 3.212333 4.744812 2.450647 0.000000 40 H 4.934333 6.138667 6.101209 4.947623 0.000000 41 H 4.543581 6.305409 4.804204 2.485640 4.298663 42 H 6.475754 7.226574 4.540587 5.391396 4.782484 43 H 6.823269 5.584491 6.718662 8.407983 9.362583 44 H 7.395111 8.425433 3.725588 4.796315 7.297233 45 H 8.090881 6.860772 7.402171 9.345487 11.164039 46 H 5.526217 4.800410 4.685100 6.247843 9.634222 47 H 9.822405 8.624702 8.816095 10.828136 13.294054 48 H 7.862007 7.113688 6.710211 8.315270 12.055888 41 42 43 44 45 41 H 0.000000 42 H 6.296146 0.000000 43 H 10.521129 7.634766 0.000000 44 H 5.989908 4.172471 9.322151 0.000000 45 H 11.676457 9.031725 2.253508 9.877198 0.000000 46 H 8.668364 8.289496 4.804366 7.823685 4.299062 47 H 13.265290 10.988494 4.692443 11.114631 2.446406 48 H 10.725589 10.401590 6.341293 9.344391 4.955080 46 47 48 46 H 0.000000 47 H 4.953981 0.000000 48 H 2.469056 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): 0.2700342 0.0614088 0.0587114 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 3072.4067456314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.05D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.70D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-24775.chk" B after Tr= 0.000014 0.000254 -0.000050 Rot= 1.000000 0.000103 0.000008 -0.000028 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= 42548268. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1095. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1648 1446. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1095. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3681 3011. Error on total polarization charges = 0.02258 SCF Done: E(RB3LYP) = -1795.82581712 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000010255 -0.000018227 -0.000010085 2 9 -0.000003818 -0.000001803 0.000000549 3 9 0.000006880 0.000002458 0.000004283 4 8 -0.000008290 0.000029535 0.000006481 5 7 -0.000003719 0.000015360 -0.000002582 6 7 -0.000013828 -0.000017024 0.000009658 7 7 0.000036383 0.000006508 -0.000011323 8 7 0.000033576 -0.000001645 0.000033811 9 7 -0.000006301 0.000004238 0.000000420 10 6 -0.000015422 0.000009224 0.000001252 11 6 0.000012992 -0.000012729 0.000012973 12 6 0.000005921 0.000012198 -0.000009116 13 6 0.000005384 -0.000000633 -0.000019584 14 6 0.000000635 -0.000009518 -0.000004875 15 6 -0.000011516 0.000014384 0.000007228 16 6 -0.000015992 -0.000001734 0.000007954 17 6 -0.000003893 0.000003872 0.000001062 18 6 0.000019374 0.000004137 -0.000001643 19 6 0.000008764 0.000000300 0.000008513 20 6 -0.000003333 -0.000003393 0.000004856 21 6 -0.000037542 -0.000004971 -0.000002060 22 6 -0.000007021 0.000014577 -0.000001370 23 6 -0.000007542 -0.000000291 -0.000009127 24 6 -0.000005325 -0.000012445 0.000003714 25 6 -0.000022817 -0.000040501 -0.000014682 26 6 0.000001815 0.000003617 -0.000005756 27 6 0.000013295 0.000014262 -0.000019502 28 6 -0.000011109 -0.000004535 0.000009543 29 6 -0.000001658 -0.000000212 0.000006098 30 6 0.000004252 0.000004281 -0.000012640 31 6 0.000000322 -0.000007791 -0.000001818 32 1 0.000010702 -0.000002530 0.000000788 33 1 -0.000000975 0.000003357 -0.000002370 34 1 0.000000063 0.000001556 -0.000005935 35 1 -0.000003605 -0.000001049 0.000005233 36 1 0.000000126 -0.000001009 -0.000002088 37 1 -0.000002845 -0.000001399 -0.000001360 38 1 0.000009451 0.000004105 -0.000000638 39 1 -0.000001266 0.000002249 0.000004133 40 1 -0.000002676 -0.000000288 0.000000150 41 1 -0.000002065 -0.000000046 0.000000261 42 1 -0.000000704 0.000001107 0.000003801 43 1 -0.000010076 -0.000004794 0.000003293 44 1 0.000002639 -0.000001612 0.000000914 45 1 0.000017256 0.000003673 -0.000000533 46 1 0.000003943 -0.000003971 0.000004745 47 1 0.000000365 -0.000000929 0.000001517 48 1 -0.000001056 0.000000079 -0.000004140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040501 RMS 0.000010511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042486 RMS 0.000008352 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -1.39D-07 DEPred=-2.49D-07 R= 5.58D-01 Trust test= 5.58D-01 RLast= 1.31D-02 DXMaxT set to 3.17D-01 ITU= 0 1 1 1 -1 1 1 0 1 0 0 0 0 0 0 0 1 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00069 0.00239 0.00339 0.00389 0.00521 Eigenvalues --- 0.00681 0.00878 0.01259 0.01322 0.01488 Eigenvalues --- 0.01628 0.01769 0.01842 0.01947 0.02052 Eigenvalues --- 0.02110 0.02119 0.02132 0.02145 0.02155 Eigenvalues --- 0.02158 0.02161 0.02183 0.02193 0.02224 Eigenvalues --- 0.02237 0.02280 0.02283 0.02296 0.02391 Eigenvalues --- 0.02468 0.02486 0.02869 0.03457 0.03720 Eigenvalues --- 0.04342 0.04760 0.04822 0.05254 0.05415 Eigenvalues --- 0.05500 0.05589 0.05658 0.05861 0.06382 Eigenvalues --- 0.07329 0.07978 0.09060 0.09396 0.12342 Eigenvalues --- 0.13948 0.14719 0.15631 0.15818 0.15989 Eigenvalues --- 0.16001 0.16002 0.16005 0.16008 0.16016 Eigenvalues --- 0.16028 0.16137 0.16187 0.16335 0.17316 Eigenvalues --- 0.17864 0.19029 0.19322 0.20314 0.21964 Eigenvalues --- 0.22136 0.22486 0.22575 0.23659 0.23885 Eigenvalues --- 0.24004 0.24319 0.24708 0.24787 0.24976 Eigenvalues --- 0.25005 0.25171 0.25533 0.25857 0.26168 Eigenvalues --- 0.26781 0.27161 0.28299 0.28653 0.29467 Eigenvalues --- 0.30943 0.31889 0.32449 0.34340 0.34581 Eigenvalues --- 0.34729 0.34833 0.34950 0.35020 0.35233 Eigenvalues --- 0.35410 0.35551 0.35633 0.35664 0.35713 Eigenvalues --- 0.35789 0.35830 0.36048 0.36130 0.36363 Eigenvalues --- 0.36684 0.39799 0.40954 0.41141 0.42052 Eigenvalues --- 0.42139 0.42665 0.43951 0.44497 0.45482 Eigenvalues --- 0.45708 0.46273 0.46502 0.47279 0.47484 Eigenvalues --- 0.47858 0.48016 0.48646 0.49861 0.50935 Eigenvalues --- 0.51285 0.52515 0.53182 0.54427 0.59801 Eigenvalues --- 0.63802 0.64407 1.28995 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.16010516D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.62601 0.36566 0.04793 -0.06410 0.01666 RFO-DIIS coefs: -0.01557 0.03271 -0.00931 Iteration 1 RMS(Cart)= 0.00056662 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33002 -0.00001 -0.00014 0.00013 -0.00001 3.33001 R2 3.25303 -0.00000 -0.00002 0.00002 0.00000 3.25304 R3 2.57878 -0.00000 -0.00003 0.00003 0.00001 2.57879 R4 2.56480 -0.00001 0.00019 -0.00021 -0.00002 2.56478 R5 2.68207 0.00001 0.00009 -0.00009 0.00000 2.68207 R6 1.84165 0.00000 0.00003 -0.00002 0.00000 1.84165 R7 2.57241 -0.00000 0.00001 -0.00000 0.00001 2.57242 R8 2.75883 -0.00003 0.00004 -0.00008 -0.00004 2.75879 R9 2.54179 0.00001 -0.00012 0.00014 0.00002 2.54181 R10 2.45220 -0.00000 0.00002 -0.00003 -0.00001 2.45219 R11 2.61387 0.00002 -0.00001 0.00002 0.00002 2.61389 R12 2.50172 -0.00001 -0.00002 0.00001 -0.00001 2.50171 R13 2.50672 -0.00003 0.00005 -0.00009 -0.00003 2.50668 R14 2.56649 0.00001 0.00001 -0.00000 0.00001 2.56650 R15 2.18657 -0.00000 -0.00003 0.00002 -0.00001 2.18656 R16 2.97120 0.00004 -0.00009 0.00018 0.00009 2.97129 R17 2.93633 -0.00002 -0.00005 0.00002 -0.00003 2.93630 R18 2.91743 0.00002 0.00002 0.00002 0.00003 2.91747 R19 2.90857 0.00001 0.00002 -0.00000 0.00002 2.90859 R20 2.85813 0.00000 0.00000 -0.00000 -0.00000 2.85813 R21 2.06200 -0.00000 0.00004 -0.00004 -0.00000 2.06200 R22 2.06018 -0.00000 -0.00000 0.00001 0.00000 2.06018 R23 2.05523 -0.00001 0.00002 -0.00002 -0.00001 2.05522 R24 2.63747 0.00002 0.00002 0.00000 0.00002 2.63749 R25 2.64402 0.00000 -0.00002 0.00002 -0.00000 2.64401 R26 2.05832 -0.00001 -0.00001 -0.00001 -0.00001 2.05830 R27 2.06238 0.00000 0.00003 -0.00003 0.00000 2.06238 R28 2.06343 0.00000 0.00001 -0.00001 0.00000 2.06343 R29 2.61750 -0.00001 0.00007 -0.00007 -0.00000 2.61749 R30 2.63251 0.00000 0.00004 -0.00004 0.00001 2.63252 R31 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04320 R32 2.59433 0.00001 0.00003 -0.00003 0.00000 2.59433 R33 2.78553 0.00002 -0.00002 0.00002 0.00001 2.78554 R34 2.61653 0.00000 -0.00009 0.00010 0.00000 2.61654 R35 2.04419 0.00000 -0.00001 0.00001 0.00000 2.04419 R36 2.61480 -0.00000 -0.00004 0.00003 -0.00001 2.61480 R37 2.04515 0.00000 -0.00002 0.00002 0.00000 2.04515 R38 2.03882 0.00000 0.00002 -0.00001 0.00001 2.03883 R39 2.03742 -0.00000 0.00001 -0.00001 -0.00000 2.03742 R40 2.65639 0.00001 -0.00000 0.00001 0.00000 2.65639 R41 2.65464 0.00002 -0.00004 0.00005 0.00001 2.65465 R42 2.03958 -0.00000 0.00000 -0.00001 -0.00000 2.03958 R43 2.61838 -0.00001 -0.00002 0.00001 -0.00001 2.61838 R44 2.04564 -0.00000 0.00003 -0.00002 0.00001 2.04564 R45 2.62139 -0.00001 0.00003 -0.00004 -0.00001 2.62138 R46 2.04360 -0.00001 0.00001 -0.00002 -0.00000 2.04359 R47 2.65413 0.00001 -0.00003 0.00004 0.00001 2.65414 R48 2.04601 0.00000 0.00001 -0.00000 0.00001 2.04601 R49 2.65102 -0.00001 -0.00001 0.00000 -0.00001 2.65100 R50 2.04626 0.00000 0.00000 0.00000 0.00001 2.04627 R51 2.69836 -0.00001 0.00004 -0.00005 -0.00000 2.69835 A1 1.55929 0.00001 0.00004 -0.00003 0.00001 1.55930 A2 1.88830 0.00001 0.00008 -0.00002 0.00006 1.88836 A3 2.10604 -0.00003 -0.00007 0.00001 -0.00007 2.10597 A4 1.90586 0.00003 0.00008 -0.00002 0.00005 1.90591 A5 2.27127 0.00000 0.00001 0.00002 0.00002 2.27130 A6 1.96522 0.00002 0.00002 0.00001 0.00004 1.96525 A7 1.79812 -0.00003 -0.00007 0.00002 -0.00005 1.79807 A8 1.79877 0.00001 -0.00005 0.00007 0.00002 1.79879 A9 1.87119 0.00001 0.00004 0.00003 0.00006 1.87125 A10 1.90227 -0.00002 -0.00009 0.00000 -0.00009 1.90218 A11 1.92500 0.00000 -0.00003 0.00004 0.00001 1.92501 A12 1.92176 0.00001 0.00012 -0.00011 0.00001 1.92178 A13 1.90898 -0.00000 0.00006 -0.00004 0.00002 1.90899 A14 1.93365 0.00000 -0.00009 0.00008 -0.00001 1.93364 A15 1.95012 -0.00000 -0.00003 0.00003 0.00000 1.95012 A16 1.98270 0.00001 0.00007 -0.00005 0.00002 1.98272 A17 1.85315 0.00000 0.00013 -0.00009 0.00003 1.85319 A18 1.92251 -0.00000 0.00010 -0.00009 0.00001 1.92252 A19 1.88725 -0.00000 -0.00015 0.00013 -0.00002 1.88723 A20 1.86225 -0.00001 -0.00014 0.00009 -0.00005 1.86220 A21 1.96104 -0.00004 -0.00005 -0.00001 -0.00007 1.96098 A22 1.88620 0.00001 -0.00007 0.00008 0.00000 1.88621 A23 1.87147 0.00001 0.00001 0.00001 0.00002 1.87149 A24 1.89745 0.00001 0.00015 -0.00013 0.00002 1.89747 A25 1.94506 0.00001 -0.00002 0.00002 -0.00000 1.94506 A26 1.90098 -0.00000 -0.00001 0.00005 0.00004 1.90101 A27 2.15117 0.00000 -0.00005 0.00005 -0.00000 2.15117 A28 2.10931 0.00001 0.00005 -0.00003 0.00001 2.10932 A29 2.02267 -0.00001 0.00001 -0.00002 -0.00001 2.02266 A30 1.93489 -0.00000 -0.00000 -0.00003 -0.00003 1.93486 A31 1.93245 0.00000 -0.00002 0.00003 0.00001 1.93246 A32 1.91365 0.00000 0.00011 -0.00009 0.00001 1.91366 A33 1.89913 -0.00000 -0.00005 0.00005 -0.00000 1.89913 A34 1.89490 0.00000 -0.00004 0.00006 0.00001 1.89491 A35 1.88780 -0.00000 0.00000 -0.00001 -0.00001 1.88779 A36 1.97703 -0.00001 -0.00001 -0.00001 -0.00002 1.97700 A37 2.10097 0.00000 -0.00010 0.00010 0.00000 2.10098 A38 2.20455 0.00001 0.00010 -0.00008 0.00001 2.20456 A39 2.08507 0.00000 0.00001 -0.00001 0.00000 2.08507 A40 2.03272 -0.00001 -0.00001 0.00000 -0.00001 2.03271 A41 2.16540 0.00000 -0.00000 0.00001 0.00001 2.16540 A42 2.13609 0.00000 -0.00001 0.00001 0.00000 2.13609 A43 2.06510 -0.00000 0.00002 -0.00005 -0.00003 2.06507 A44 2.08196 0.00000 -0.00002 0.00004 0.00003 2.08199 A45 1.99638 -0.00002 -0.00004 0.00000 -0.00003 1.99635 A46 2.08306 0.00000 -0.00004 0.00005 0.00001 2.08307 A47 2.20370 0.00002 0.00008 -0.00005 0.00003 2.20373 A48 2.04275 0.00000 -0.00005 0.00006 0.00000 2.04276 A49 2.11283 0.00000 -0.00005 0.00006 0.00001 2.11284 A50 2.12760 -0.00000 0.00011 -0.00012 -0.00001 2.12759 A51 2.06367 0.00000 -0.00004 0.00005 0.00001 2.06368 A52 2.11851 0.00000 -0.00004 0.00005 0.00001 2.11852 A53 2.10100 -0.00000 0.00008 -0.00010 -0.00002 2.10098 A54 1.92579 -0.00002 -0.00001 -0.00003 -0.00004 1.92575 A55 2.14701 0.00001 0.00004 -0.00000 0.00003 2.14704 A56 2.21038 0.00001 -0.00003 0.00004 0.00001 2.21039 A57 1.92677 0.00001 -0.00001 0.00003 0.00001 1.92678 A58 2.10165 -0.00001 0.00005 -0.00009 -0.00004 2.10161 A59 2.25468 0.00001 -0.00003 0.00006 0.00003 2.25470 A60 2.06547 -0.00000 -0.00004 0.00004 -0.00000 2.06546 A61 2.08193 0.00000 -0.00005 0.00006 0.00001 2.08194 A62 2.13579 0.00000 0.00010 -0.00010 -0.00001 2.13578 A63 2.12119 0.00001 0.00003 -0.00001 0.00002 2.12121 A64 2.09455 -0.00000 0.00001 -0.00002 -0.00000 2.09454 A65 2.06745 -0.00001 -0.00005 0.00003 -0.00002 2.06743 A66 1.99622 0.00001 0.00005 -0.00003 0.00002 1.99624 A67 2.12713 -0.00001 0.00003 -0.00005 -0.00002 2.12711 A68 2.15984 -0.00000 -0.00008 0.00008 -0.00000 2.15983 A69 2.11249 0.00000 0.00002 -0.00001 0.00000 2.11249 A70 2.10164 0.00002 -0.00002 0.00007 0.00005 2.10169 A71 2.06904 -0.00002 0.00000 -0.00006 -0.00005 2.06899 A72 2.11224 0.00001 0.00002 -0.00001 0.00001 2.11226 A73 2.07947 -0.00001 0.00006 -0.00010 -0.00004 2.07943 A74 2.09147 -0.00000 -0.00008 0.00011 0.00002 2.09149 A75 2.09270 0.00000 0.00005 -0.00003 0.00002 2.09272 A76 2.09664 -0.00000 -0.00003 0.00002 -0.00001 2.09663 A77 2.09384 -0.00000 -0.00002 0.00001 -0.00000 2.09383 A78 2.09271 -0.00000 0.00003 -0.00002 0.00001 2.09272 A79 2.09705 -0.00000 -0.00002 0.00002 -0.00000 2.09705 A80 2.09343 0.00000 -0.00001 0.00001 -0.00000 2.09342 A81 2.08876 -0.00000 -0.00007 0.00005 -0.00002 2.08875 A82 2.09658 0.00000 0.00005 -0.00004 0.00001 2.09659 A83 2.09784 -0.00000 0.00001 -0.00001 0.00000 2.09784 A84 3.14138 0.00000 0.00010 -0.00008 0.00002 3.14140 A85 3.14201 -0.00001 -0.00001 -0.00014 -0.00014 3.14186 D1 0.01037 0.00001 -0.00002 0.00032 0.00030 0.01067 D2 3.11593 0.00000 -0.00017 0.00030 0.00013 3.11605 D3 -0.00408 -0.00001 -0.00001 -0.00025 -0.00025 -0.00433 D4 -3.13316 -0.00000 -0.00005 -0.00008 -0.00013 -3.13328 D5 -2.77941 0.00000 0.00038 0.00002 0.00041 -2.77900 D6 -0.69967 0.00001 0.00049 -0.00009 0.00041 -0.69926 D7 1.42678 0.00000 0.00031 0.00004 0.00034 1.42712 D8 -3.14119 -0.00001 -0.00022 -0.00006 -0.00028 -3.14146 D9 -0.00336 -0.00001 0.00003 -0.00015 -0.00013 -0.00348 D10 -1.00551 0.00000 -0.00006 -0.00005 -0.00011 -1.00563 D11 1.08794 -0.00000 0.00004 -0.00017 -0.00013 1.08781 D12 3.13474 0.00001 -0.00000 -0.00007 -0.00008 3.13467 D13 2.14073 -0.00000 -0.00036 0.00007 -0.00030 2.14043 D14 -2.04900 -0.00001 -0.00026 -0.00006 -0.00032 -2.04932 D15 -0.00220 0.00000 -0.00031 0.00005 -0.00026 -0.00246 D16 -0.00008 -0.00001 -0.00020 0.00006 -0.00014 -0.00022 D17 -3.13659 0.00000 -0.00009 0.00017 0.00007 -3.13652 D18 3.13728 -0.00000 0.00008 -0.00005 0.00003 3.13731 D19 0.00077 0.00001 0.00018 0.00006 0.00024 0.00101 D20 -0.01363 -0.00001 0.00005 -0.00030 -0.00026 -0.01389 D21 -3.11664 -0.00000 0.00021 -0.00028 -0.00007 -3.11671 D22 0.01059 0.00000 -0.00005 0.00011 0.00006 0.01065 D23 -3.13999 0.00000 -0.00006 0.00016 0.00010 -3.13989 D24 0.00582 0.00002 0.00015 0.00020 0.00036 0.00618 D25 -3.13859 -0.00000 -0.00008 0.00003 -0.00006 -3.13865 D26 0.00340 0.00002 0.00027 0.00006 0.00033 0.00373 D27 3.13967 0.00001 0.00016 -0.00005 0.00011 3.13978 D28 -0.00591 -0.00002 -0.00027 -0.00017 -0.00044 -0.00635 D29 3.13856 -0.00000 -0.00003 0.00001 -0.00002 3.13855 D30 -0.92522 -0.00001 -0.00020 -0.00014 -0.00034 -0.92556 D31 1.26293 -0.00001 -0.00003 -0.00028 -0.00031 1.26262 D32 -2.97905 -0.00001 -0.00008 -0.00026 -0.00034 -2.97939 D33 -2.99237 0.00000 -0.00017 -0.00010 -0.00027 -2.99264 D34 -0.80422 0.00001 -0.00001 -0.00024 -0.00025 -0.80446 D35 1.23699 0.00001 -0.00005 -0.00022 -0.00027 1.23672 D36 1.16208 -0.00000 -0.00018 -0.00011 -0.00028 1.16179 D37 -2.93296 0.00000 -0.00001 -0.00025 -0.00026 -2.93321 D38 -0.89176 0.00000 -0.00005 -0.00023 -0.00028 -0.89203 D39 1.14187 -0.00001 -0.00008 0.00000 -0.00007 1.14179 D40 -0.94505 0.00000 -0.00005 0.00000 -0.00005 -0.94510 D41 -3.04042 -0.00001 -0.00012 0.00002 -0.00010 -3.04052 D42 -3.09337 0.00000 -0.00002 -0.00003 -0.00005 -3.09342 D43 1.10290 0.00001 0.00000 -0.00003 -0.00002 1.10288 D44 -0.99247 -0.00000 -0.00006 -0.00001 -0.00007 -0.99255 D45 -0.97933 0.00000 0.00007 -0.00010 -0.00002 -0.97935 D46 -3.06624 0.00001 0.00010 -0.00009 0.00000 -3.06624 D47 1.12157 -0.00000 0.00003 -0.00008 -0.00005 1.12152 D48 -3.10503 0.00001 0.00014 -0.00015 -0.00000 -3.10503 D49 0.04602 0.00001 0.00007 -0.00019 -0.00012 0.04590 D50 1.12432 -0.00000 0.00008 -0.00017 -0.00009 1.12423 D51 -2.00781 -0.00000 0.00000 -0.00021 -0.00021 -2.00802 D52 -0.99726 -0.00001 -0.00005 -0.00007 -0.00011 -0.99737 D53 2.15379 -0.00001 -0.00013 -0.00011 -0.00023 2.15356 D54 1.12826 0.00000 0.00014 0.00007 0.00021 1.12847 D55 -0.98134 0.00000 0.00021 0.00001 0.00022 -0.98112 D56 -3.06297 0.00000 0.00015 0.00006 0.00021 -3.06276 D57 -1.09278 -0.00000 -0.00001 0.00018 0.00017 -1.09261 D58 3.08080 -0.00000 0.00006 0.00012 0.00018 3.08099 D59 0.99918 -0.00000 0.00000 0.00017 0.00018 0.99935 D60 -3.12167 0.00000 0.00018 0.00005 0.00024 -3.12143 D61 1.05191 0.00000 0.00026 -0.00001 0.00025 1.05216 D62 -1.02972 0.00000 0.00020 0.00004 0.00024 -1.02947 D63 1.92012 0.00000 0.00024 0.00016 0.00040 1.92052 D64 -1.26255 -0.00000 0.00007 0.00013 0.00020 -1.26235 D65 -2.16026 0.00001 0.00034 0.00009 0.00043 -2.15983 D66 0.94025 0.00000 0.00017 0.00006 0.00023 0.94048 D67 -0.11577 0.00000 0.00013 0.00025 0.00038 -0.11539 D68 2.98474 -0.00000 -0.00004 0.00022 0.00018 2.98492 D69 0.00623 -0.00000 -0.00005 -0.00000 -0.00005 0.00618 D70 -3.13566 -0.00000 -0.00009 0.00004 -0.00005 -3.13572 D71 3.13880 0.00000 0.00003 0.00004 0.00006 3.13886 D72 -0.00310 0.00000 -0.00001 0.00007 0.00006 -0.00304 D73 3.13580 0.00000 0.00006 -0.00003 0.00003 3.13583 D74 0.00325 0.00000 0.00006 -0.00005 0.00002 0.00327 D75 0.00300 -0.00000 -0.00002 -0.00007 -0.00008 0.00291 D76 -3.12955 -0.00000 -0.00001 -0.00008 -0.00009 -3.12964 D77 -3.14052 0.00000 -0.00002 0.00001 -0.00001 -3.14053 D78 0.00152 0.00000 -0.00004 0.00004 -0.00000 0.00152 D79 0.00137 -0.00000 0.00002 -0.00003 -0.00001 0.00136 D80 -3.13978 0.00000 -0.00000 0.00000 0.00000 -3.13978 D81 -0.00125 0.00000 0.00004 0.00002 0.00005 -0.00119 D82 -3.14032 0.00000 -0.00001 0.00003 0.00002 -3.14030 D83 3.13122 0.00000 0.00003 0.00003 0.00006 3.13128 D84 -0.00785 0.00000 -0.00002 0.00005 0.00003 -0.00783 D85 -0.00249 0.00001 0.00003 0.00014 0.00017 -0.00232 D86 3.12518 -0.00000 0.00008 -0.00005 0.00003 3.12521 D87 -3.13437 0.00001 0.00004 0.00009 0.00013 -3.13425 D88 -0.00670 -0.00000 0.00009 -0.00010 -0.00001 -0.00672 D89 3.05107 -0.00000 0.00062 -0.00008 0.00054 3.05162 D90 -0.09151 -0.00000 0.00066 -0.00003 0.00063 -0.09088 D91 -0.10067 -0.00000 0.00062 -0.00003 0.00059 -0.10008 D92 3.03994 0.00000 0.00066 0.00002 0.00068 3.04061 D93 -3.14143 0.00000 0.00001 0.00001 0.00002 -3.14140 D94 0.00062 -0.00000 0.00000 -0.00003 -0.00002 0.00059 D95 -0.00028 0.00000 0.00003 -0.00002 0.00001 -0.00027 D96 -3.14142 -0.00000 0.00003 -0.00006 -0.00004 -3.14146 D97 3.14139 -0.00000 -0.00004 -0.00001 -0.00005 3.14134 D98 -0.00066 -0.00000 -0.00003 0.00003 0.00000 -0.00066 D99 -0.00270 -0.00000 0.00001 -0.00002 -0.00001 -0.00271 D100 3.13843 0.00000 0.00002 0.00002 0.00004 3.13847 D101 3.13523 0.00000 0.00000 0.00011 0.00011 3.13535 D102 -0.01211 0.00000 0.00005 0.00010 0.00015 -0.01195 D103 -0.00538 -0.00000 -0.00004 0.00007 0.00003 -0.00536 D104 3.13046 -0.00000 0.00001 0.00005 0.00007 3.13053 D105 -3.13555 -0.00000 0.00000 -0.00011 -0.00011 -3.13565 D106 0.00411 -0.00000 0.00001 -0.00015 -0.00014 0.00397 D107 0.00508 0.00000 0.00004 -0.00006 -0.00002 0.00506 D108 -3.13845 -0.00000 0.00005 -0.00010 -0.00005 -3.13850 D109 0.00219 0.00000 0.00001 -0.00002 -0.00001 0.00218 D110 3.14076 -0.00000 0.00001 -0.00001 -0.00000 3.14076 D111 -3.13376 0.00000 -0.00004 -0.00001 -0.00005 -3.13380 D112 0.00481 0.00000 -0.00005 0.00001 -0.00004 0.00477 D113 -0.00160 -0.00000 -0.00002 0.00001 -0.00001 -0.00161 D114 3.13941 -0.00000 -0.00002 0.00002 0.00000 3.13941 D115 -3.14124 0.00000 -0.00002 0.00005 0.00003 -3.14122 D116 -0.00024 0.00000 -0.00002 0.00006 0.00003 -0.00020 D117 0.00141 -0.00000 0.00001 -0.00003 -0.00002 0.00139 D118 3.14132 -0.00000 0.00003 -0.00009 -0.00006 3.14126 D119 -3.13717 0.00000 0.00002 -0.00004 -0.00002 -3.13719 D120 0.00275 -0.00000 0.00004 -0.00010 -0.00006 0.00268 D121 -0.00170 0.00000 -0.00001 0.00004 0.00003 -0.00168 D122 3.14157 0.00000 -0.00003 0.00010 0.00007 -3.14155 D123 3.14048 0.00000 -0.00001 0.00003 0.00002 3.14049 D124 0.00057 0.00000 -0.00003 0.00009 0.00006 0.00062 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002888 0.001800 NO RMS Displacement 0.000567 0.001200 YES Predicted change in Energy=-5.510285D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754429 -1.737680 2.529685 2 9 0 -3.581382 -1.177983 1.732742 3 9 0 -7.059545 -1.177877 -1.416639 4 8 0 -0.920331 0.327041 -1.293235 5 7 0 -2.146956 2.071979 0.750430 6 7 0 1.561910 -1.009088 0.203038 7 7 0 -1.834102 2.817278 -0.344876 8 7 0 -3.461014 3.824974 0.846307 9 7 0 8.728487 0.877722 -1.623394 10 6 0 -1.589861 -0.195060 -0.155900 11 6 0 -0.887752 -1.552120 0.215148 12 6 0 -1.455242 0.814437 1.017626 13 6 0 -3.075187 -0.459612 -0.483492 14 6 0 -0.812944 -2.503874 -0.992154 15 6 0 0.484628 -1.376636 0.826135 16 6 0 -3.992941 -0.934683 0.454598 17 6 0 -3.576328 -0.239203 -1.771088 18 6 0 2.668594 -0.970835 1.031925 19 6 0 -5.326949 -1.184157 0.177590 20 6 0 -4.908700 -0.473563 -2.103507 21 6 0 -3.118228 2.691742 1.444498 22 6 0 2.416753 -1.337095 2.330838 23 6 0 -5.757087 -0.942573 -1.116152 24 6 0 3.973684 -0.569363 0.476621 25 6 0 -2.651644 3.853620 -0.243932 26 6 0 5.104395 -0.411257 1.296679 27 6 0 4.108880 -0.336273 -0.902076 28 6 0 6.328019 -0.040601 0.762635 29 6 0 5.328682 0.035532 -1.448060 30 6 0 6.449781 0.185437 -0.618207 31 6 0 7.708419 0.567982 -1.173553 32 1 0 -1.512958 -2.019394 0.977649 33 1 0 -0.398528 1.035364 1.169566 34 1 0 -1.867003 0.409843 1.939351 35 1 0 -0.180185 -2.088091 -1.775169 36 1 0 -1.807621 -2.685535 -1.402875 37 1 0 -0.393903 -3.462220 -0.678685 38 1 0 -1.100033 1.283767 -1.339582 39 1 0 -2.896333 0.118233 -2.531923 40 1 0 -5.996850 -1.550994 0.943631 41 1 0 -5.278786 -0.298537 -3.105334 42 1 0 -3.532215 2.295214 2.358503 43 1 0 3.098058 -1.405453 3.163648 44 1 0 -2.658362 4.647575 -0.975012 45 1 0 5.033731 -0.572743 2.364738 46 1 0 3.245468 -0.451845 -1.542887 47 1 0 7.189242 0.077713 1.408038 48 1 0 5.417410 0.209705 -2.513109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443831 0.000000 3 F 8.771832 4.692145 0.000000 4 O 4.656459 4.301491 6.322180 0.000000 5 N 5.108551 3.685752 6.276248 2.953978 0.000000 6 N 2.568299 5.368610 8.773901 3.191488 4.852660 7 N 5.975888 4.830278 6.664473 2.817027 1.361265 8 N 7.179613 5.082306 6.564973 4.823718 2.192928 9 N 9.363440 12.923716 15.922632 9.670157 11.195381 10 C 3.884294 2.915349 5.698494 1.419292 2.504247 11 C 2.843989 3.114275 6.394827 2.409881 3.873786 12 C 3.698955 3.000266 6.426755 2.421521 1.459889 13 C 5.037723 2.384110 4.154730 2.432676 2.965321 14 C 3.930275 4.104545 6.399882 2.848905 5.074901 15 C 1.762166 4.170591 7.872998 3.060744 4.338654 16 C 5.242929 1.364635 3.600657 3.753371 3.540507 17 C 6.284707 3.627417 3.624852 2.757407 3.707117 18 C 2.548601 6.292555 10.033695 4.468918 5.703287 19 C 6.543844 2.337850 2.354463 4.885215 4.587256 20 C 7.425328 4.120047 2.365160 4.147843 4.717200 21 C 5.982882 3.907988 6.220454 4.232936 1.345067 22 C 1.721433 6.029980 10.191623 5.199940 5.911592 23 C 7.504942 3.592396 1.357225 5.003747 5.060109 24 C 3.992949 7.682921 11.211016 5.280843 6.671873 25 C 7.110339 5.485315 6.791229 4.066355 2.101835 26 C 4.711891 8.730449 12.486443 6.599247 7.684201 27 C 4.999328 8.172568 11.211905 5.087824 6.904053 28 C 6.088305 10.021526 13.611375 7.543231 8.734320 29 C 6.315896 9.538310 12.447551 6.257724 8.053921 30 C 6.785621 10.392791 13.601398 7.402315 8.907081 31 C 8.209022 11.787899 14.872791 8.632943 10.153430 32 H 2.762105 2.357226 6.099622 3.318715 4.146434 33 H 3.296818 3.917477 7.480377 2.615222 2.075391 34 H 3.439804 2.345842 6.383261 3.369370 2.062670 35 H 4.419056 4.970098 6.948571 2.571563 5.249097 36 H 4.788273 3.905257 5.464058 3.142438 5.233145 37 H 3.819207 4.603558 7.084744 3.874699 5.978539 38 H 5.247800 4.653652 6.448365 0.974560 2.466876 39 H 6.510941 4.509638 4.500677 2.341482 3.892626 40 H 6.937592 2.568330 2.615227 5.856760 5.290080 41 H 8.379991 5.202075 2.606920 4.761427 5.504055 42 H 5.888027 3.529461 6.225441 4.902126 2.134169 43 H 2.450486 6.834775 11.144852 6.246021 6.739906 44 H 8.043726 6.490071 7.314461 4.667873 3.142034 45 H 4.438098 8.659440 12.685123 7.045653 7.820666 46 H 4.944137 7.606766 10.331329 4.245334 6.380221 47 H 6.779422 10.848435 14.580235 8.551269 9.569437 48 H 7.139011 10.046451 12.601668 6.455139 8.446205 6 7 8 9 10 6 N 0.000000 7 N 5.145307 0.000000 8 N 7.000838 2.254155 0.000000 9 N 7.632544 10.815024 12.781614 0.000000 10 C 3.274927 3.028125 4.546021 10.477247 0.000000 11 C 2.509159 4.505645 5.994429 10.087439 1.572338 12 C 3.618288 2.451799 3.621575 10.520804 1.553824 13 C 4.719737 3.506781 4.502766 11.933757 1.543858 14 C 3.050049 5.456774 7.102572 10.142611 2.575567 15 C 1.297644 4.933223 6.528802 8.890643 2.581477 16 C 5.561042 4.401926 4.805280 13.016819 2.587381 17 C 5.558002 3.796249 4.835451 12.356286 2.560631 18 C 1.383208 6.043149 7.785008 6.869511 4.488563 19 C 6.891130 5.337081 5.387048 14.319573 3.880123 20 C 6.890264 4.834829 5.410602 13.712379 3.858164 21 C 6.094347 2.206036 1.326480 12.371227 3.637417 22 C 2.316436 6.518284 7.962345 7.770415 4.851914 23 C 7.437231 5.488275 5.643820 14.608306 4.341271 24 C 2.466750 6.773076 8.644166 5.395579 5.611882 25 C 6.449787 1.323847 1.358132 11.843406 4.186519 26 C 3.755350 7.826933 9.566334 4.829321 6.853452 27 C 2.856749 6.750880 8.813406 4.830616 5.749119 28 C 4.895601 8.718616 10.524963 3.506950 7.972477 29 C 4.243339 7.762770 9.842904 3.506950 7.041952 30 C 5.098295 8.696206 10.659029 2.584987 8.061908 31 C 6.493206 9.838991 11.808644 1.157080 9.384875 32 H 3.327996 5.024499 6.161883 10.956546 2.149196 33 H 2.992872 2.744016 4.155146 9.546092 2.165659 34 H 4.097023 3.318813 3.924123 11.188229 2.198361 35 H 2.848235 5.370644 7.252607 9.390608 2.862304 36 H 4.091842 5.603660 7.083732 11.124522 2.793713 37 H 3.258911 6.451178 8.052079 10.146210 3.518233 38 H 3.837031 1.969759 4.100010 9.840997 1.956518 39 H 5.350402 3.632679 5.046904 11.684977 2.729562 40 H 7.614263 6.170132 5.944827 15.143442 4.740156 41 H 7.631863 5.403173 5.993589 14.134477 4.724197 42 H 6.443180 3.234873 2.152202 12.968794 4.036884 43 H 3.358878 7.380203 8.703382 7.735011 5.870352 44 H 7.155162 2.103917 2.153631 12.012182 5.026306 45 H 4.113014 8.124123 9.685362 5.626746 7.097058 46 H 2.488602 6.158280 8.305199 5.642493 5.036871 47 H 5.856622 9.591592 11.304223 3.492689 8.921488 48 H 4.871118 8.005316 10.157867 3.493003 7.404196 11 12 13 14 15 11 C 0.000000 12 C 2.562539 0.000000 13 C 2.542940 2.549662 0.000000 14 C 1.539159 3.932295 3.091195 0.000000 15 C 1.512457 2.932672 3.902351 2.502106 0.000000 16 C 3.175021 3.133103 1.395699 3.829860 4.514641 17 C 3.591285 3.658700 1.399152 3.656742 4.952846 18 C 3.694945 4.493710 5.962286 4.309084 2.230859 19 C 4.454579 4.437358 2.456100 4.846256 5.850819 20 C 4.765236 4.829782 2.446715 4.704518 6.203736 21 C 4.949413 2.544016 3.694595 6.184338 5.469428 22 C 3.929648 4.620169 6.233124 4.778555 2.449245 23 C 5.084715 5.113312 2.797516 5.186288 6.551328 24 C 4.966663 5.628572 7.114804 5.367629 3.598244 25 C 5.704743 3.501363 4.340593 6.660209 6.191674 26 C 6.194926 6.679000 8.371196 6.680771 4.742955 27 C 5.262396 5.997403 7.197308 5.378751 4.147804 28 C 7.392685 7.834237 9.494667 7.755021 5.994518 29 C 6.628043 7.260022 8.473522 6.661532 5.534532 30 C 7.586368 8.096974 9.547736 7.753671 6.333187 31 C 8.962003 9.425216 10.854414 9.059958 7.743608 32 H 1.091162 2.834700 2.647340 2.145895 2.103912 33 H 2.800951 1.090201 3.483110 4.167851 2.591458 34 H 2.789463 1.087575 2.843559 4.265502 3.156093 35 H 2.179284 4.224942 3.563904 1.089207 2.777575 36 H 2.179171 4.269988 2.721529 1.091364 3.454867 37 H 2.165943 4.721621 4.030266 1.091918 2.717713 38 H 3.241065 2.429584 2.770107 3.814361 3.778787 39 H 3.790894 3.893680 2.135876 3.686034 4.994206 40 H 5.160772 5.121225 3.429856 5.614991 6.484888 41 H 5.646083 5.732103 3.428681 5.410433 7.059440 42 H 5.137036 2.881748 3.984329 6.453881 5.653819 43 H 4.960024 5.501442 7.232233 5.811467 3.506396 44 H 6.556505 4.484535 5.147688 7.385735 7.029484 45 H 6.375255 6.770949 8.595334 7.012959 4.869074 46 H 4.624370 5.500579 6.408826 4.580921 3.753630 47 H 8.325694 8.684600 10.451081 8.744169 6.885172 48 H 7.092425 7.750170 8.757370 6.963772 6.164363 16 17 18 19 20 16 C 0.000000 17 C 2.368741 0.000000 18 C 6.686603 6.884128 0.000000 19 C 1.385117 2.784772 8.043886 0.000000 20 C 2.755930 1.393070 8.215449 2.425547 0.000000 21 C 3.859532 4.374961 6.860904 4.637467 5.080678 22 C 6.690769 7.344943 1.372860 8.038955 8.606473 23 C 2.362103 2.383145 8.695236 1.384612 1.383691 24 C 7.975027 7.884407 1.474043 9.325726 9.250026 25 C 5.021440 4.465248 7.294389 5.719627 5.222723 26 C 9.151207 9.208461 2.513235 10.519633 10.574840 27 C 8.236392 7.734793 2.493482 9.535169 9.098299 28 C 10.364192 10.225228 3.785399 11.725540 11.604572 29 C 9.563162 8.915101 3.773482 10.847712 10.270968 30 C 10.557273 10.101105 4.284539 11.882780 11.474123 31 C 11.909270 11.329347 5.712437 13.221815 12.694146 32 H 2.756899 3.870675 4.311357 3.985504 4.838820 33 H 4.160777 4.513356 3.667563 5.495418 5.773346 34 H 2.920934 4.136473 4.827145 4.197126 5.135858 35 H 4.565010 3.866806 4.152538 5.578489 5.007331 36 H 3.360254 3.041126 5.376332 4.139767 3.873035 37 H 4.541569 4.659294 4.302566 5.500702 5.598713 38 H 4.063190 2.938991 4.990975 5.124380 4.263535 39 H 3.351192 1.081213 6.697425 3.865950 2.140883 40 H 2.152823 3.866449 8.685293 1.081738 3.410276 41 H 3.838124 2.163816 8.984974 3.400622 1.082245 42 H 3.777480 4.845487 7.132807 4.481459 5.428662 43 H 7.605448 8.382075 2.217561 8.941267 9.629097 44 H 5.914937 5.035573 7.998174 6.516053 5.706450 45 H 9.233658 9.557689 2.743855 10.606655 10.900779 46 H 7.524469 6.828923 2.689198 8.773975 8.173446 47 H 11.268327 11.229638 4.655875 12.639673 12.609324 48 H 9.933358 9.035454 4.638634 11.163510 10.356794 21 22 23 24 25 21 C 0.000000 22 C 6.903125 0.000000 23 C 5.169986 8.879699 0.000000 24 C 7.865545 2.539993 9.867325 0.000000 25 C 2.102012 7.698157 5.779966 7.998559 0.000000 26 C 8.789880 3.024910 11.138934 1.405703 8.984365 27 C 8.179631 3.783738 9.886897 1.404783 7.980792 28 C 9.857090 4.408873 12.263490 2.429874 9.839334 29 C 9.315183 4.964223 11.133783 2.430291 8.928232 30 C 10.103618 5.223053 12.268985 2.810592 9.819959 31 C 11.339349 6.626599 13.550090 4.238499 10.908278 32 H 4.998964 4.211803 4.853470 5.697092 6.105829 33 H 3.196239 3.860431 6.152308 4.708669 3.875187 34 H 2.649058 4.642803 5.128146 6.100167 4.152348 35 H 6.468783 4.916032 5.731348 4.963035 6.614886 36 H 6.224173 5.796916 4.326478 6.436938 6.694480 37 H 7.056990 4.633916 5.941695 5.364622 7.668633 38 H 3.715724 5.719151 5.166688 5.698709 3.195636 39 H 4.741741 7.348015 3.363573 7.531352 4.387242 40 H 5.151519 8.529878 2.161104 10.029619 6.466109 41 H 5.857538 9.479024 2.144854 9.925319 5.685939 42 H 1.078901 6.970270 5.244669 8.251412 3.158593 43 H 7.640988 1.078156 9.846041 2.947182 8.504618 44 H 3.144962 8.514794 6.393103 8.561992 1.079299 45 H 8.829390 2.726528 11.344387 2.165340 9.244611 46 H 7.700858 4.059086 9.026013 2.150005 7.416214 47 H 10.633833 5.062597 13.229510 3.409701 10.669091 48 H 9.730379 5.904266 11.320274 3.410246 9.139853 26 27 28 29 30 26 C 0.000000 27 C 2.414788 0.000000 28 C 1.385585 2.789850 0.000000 29 C 2.789897 1.387175 2.427272 0.000000 30 C 2.415139 2.415073 1.404509 1.402851 0.000000 31 C 3.720471 3.721298 2.454527 2.453978 1.427908 32 H 6.817423 6.162088 8.089672 7.544192 8.415061 33 H 5.691313 5.146826 6.824202 6.375937 7.128664 34 H 7.048945 6.658947 8.291317 7.961943 8.704042 35 H 6.338360 4.714577 7.279381 5.913069 7.103797 36 H 7.761179 6.385516 8.824611 7.637609 8.777407 37 H 6.591034 5.486028 7.679136 6.750866 7.755326 38 H 6.951109 5.472542 7.832575 6.549674 7.663316 39 H 8.885394 7.206663 9.796327 8.296534 9.540266 40 H 11.165182 10.344466 12.418392 11.683533 12.663853 41 H 11.278337 9.642824 12.237061 10.741347 11.999139 42 H 9.112821 8.714496 10.258024 9.905130 10.627898 43 H 2.915371 4.323774 4.249745 5.321652 5.297868 44 H 9.540061 8.404738 10.283650 9.235128 10.148707 45 H 1.082507 3.403431 2.127226 3.872264 3.387919 46 H 3.394171 1.081423 3.871263 2.141567 3.395406 47 H 2.144313 3.872550 1.082703 3.408924 2.159647 48 H 3.872733 2.146106 3.409159 1.082838 2.158016 31 32 33 34 35 31 C 0.000000 32 H 9.816109 0.000000 33 H 8.451701 3.257350 0.000000 34 H 10.069950 2.636552 1.772079 0.000000 35 H 8.345462 3.059250 4.298268 4.783585 0.000000 36 H 10.059472 2.489470 4.737941 4.555805 1.773158 37 H 9.062839 2.465254 4.862543 4.900715 1.770927 38 H 8.839047 4.055975 2.617182 3.478993 3.522113 39 H 10.700852 4.335928 4.558638 4.597483 3.580224 40 H 14.028790 4.508419 6.171021 4.678887 6.443131 41 H 13.158653 5.814942 6.623517 6.131143 5.564852 42 H 11.908427 4.959838 3.580613 2.550147 6.894687 43 H 6.630324 5.139746 4.707448 5.426419 5.966974 44 H 11.142381 7.040831 4.770129 5.203666 7.221551 45 H 4.579816 6.846602 5.789981 6.983305 6.827886 46 H 4.592863 5.608291 4.779947 6.245465 3.803466 47 H 2.678530 8.961662 7.651681 9.077894 8.314563 48 H 2.677965 8.073678 6.933177 8.539738 6.095694 36 37 38 39 40 36 H 0.000000 37 H 1.768132 0.000000 38 H 4.032374 4.843532 0.000000 39 H 3.212656 4.745134 2.450886 0.000000 40 H 4.933854 6.138218 6.101455 4.947626 0.000000 41 H 4.543690 6.305522 4.804534 2.485675 4.298649 42 H 6.475342 7.226450 4.540306 5.390720 4.782217 43 H 6.823300 5.584586 6.718255 8.407965 9.363066 44 H 7.394683 8.425222 3.725118 4.795367 7.297188 45 H 8.090914 6.860810 7.402140 9.345623 11.164687 46 H 5.526543 4.801481 4.683701 6.246992 9.633864 47 H 9.822439 8.624942 8.815671 10.827916 13.294412 48 H 7.862322 7.114738 6.708788 8.314268 12.055474 41 42 43 44 45 41 H 0.000000 42 H 6.295361 0.000000 43 H 10.521260 7.635687 0.000000 44 H 5.989067 4.172475 9.322233 0.000000 45 H 11.676681 9.033308 2.253551 9.877952 0.000000 46 H 8.667621 8.288797 4.804432 7.821877 4.299074 47 H 13.265135 10.989556 4.692519 11.114759 2.446343 48 H 10.724628 10.400853 6.341427 9.342298 4.955081 46 47 48 46 H 0.000000 47 H 4.953962 0.000000 48 H 2.469071 4.304905 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2700182 0.0614119 0.0587117 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 3072.4096888570 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.05D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.69D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-24775.chk" B after Tr= 0.000034 -0.000006 -0.000063 Rot= 1.000000 -0.000006 0.000001 -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= 42525675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1095. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1648 1446. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1095. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 3328 2901. Error on total polarization charges = 0.02258 SCF Done: E(RB3LYP) = -1795.82581716 A.U. after 8 cycles NFock= 8 Conv=0.69D-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 0.000004094 0.000007994 -0.000000184 2 9 -0.000002087 -0.000000619 -0.000001214 3 9 0.000001817 -0.000000041 0.000001900 4 8 -0.000002927 -0.000001200 -0.000003943 5 7 0.000004937 0.000000668 0.000006937 6 7 -0.000006907 0.000007294 0.000004528 7 7 -0.000008031 -0.000003545 -0.000006605 8 7 -0.000012001 -0.000010905 -0.000005935 9 7 0.000002441 0.000001689 -0.000002703 10 6 -0.000004229 0.000003287 0.000000879 11 6 0.000005743 -0.000007811 0.000004663 12 6 0.000000412 -0.000000111 0.000000669 13 6 0.000003108 0.000002021 -0.000007463 14 6 -0.000001238 -0.000003865 -0.000001849 15 6 -0.000004254 -0.000004375 0.000001032 16 6 -0.000008422 -0.000003188 0.000006157 17 6 -0.000000001 0.000000500 0.000002233 18 6 0.000009432 -0.000001521 -0.000001451 19 6 0.000007291 -0.000000301 0.000006531 20 6 -0.000002641 -0.000000694 0.000002223 21 6 0.000001533 0.000004299 0.000003727 22 6 -0.000003028 -0.000004392 -0.000003770 23 6 -0.000001923 0.000002955 -0.000004265 24 6 -0.000007563 -0.000002994 0.000003231 25 6 0.000015861 0.000008384 0.000010980 26 6 0.000002394 0.000001468 -0.000001530 27 6 0.000008494 0.000006644 -0.000012197 28 6 -0.000002875 -0.000002579 0.000006964 29 6 -0.000002012 -0.000000464 -0.000002082 30 6 0.000003784 0.000001675 -0.000006872 31 6 -0.000009115 -0.000002434 0.000001614 32 1 0.000002255 0.000002154 -0.000001843 33 1 -0.000000736 0.000000767 0.000000274 34 1 0.000001342 0.000000813 -0.000000354 35 1 -0.000000828 -0.000000284 -0.000000972 36 1 0.000001318 -0.000000960 -0.000000961 37 1 -0.000000889 0.000000205 -0.000001249 38 1 0.000001186 0.000004089 -0.000000331 39 1 -0.000001621 0.000000802 0.000001153 40 1 -0.000001441 -0.000000250 0.000000459 41 1 -0.000000707 0.000000547 0.000000017 42 1 0.000002119 0.000000080 0.000001391 43 1 -0.000007376 -0.000005227 0.000002086 44 1 -0.000000370 -0.000001070 0.000000444 45 1 0.000011580 0.000003064 -0.000002298 46 1 0.000004431 -0.000001310 0.000001734 47 1 -0.000000802 -0.000001222 0.000000406 48 1 -0.000001551 -0.000000036 -0.000002158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015861 RMS 0.000004414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012589 RMS 0.000003268 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -3.88D-08 DEPred=-5.51D-08 R= 7.04D-01 Trust test= 7.04D-01 RLast= 2.32D-03 DXMaxT set to 3.17D-01 ITU= 0 0 1 1 1 -1 1 1 0 1 0 0 0 0 0 0 0 1 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00084 0.00234 0.00300 0.00437 0.00537 Eigenvalues --- 0.00700 0.00882 0.01243 0.01296 0.01484 Eigenvalues --- 0.01616 0.01767 0.01836 0.01925 0.02050 Eigenvalues --- 0.02109 0.02119 0.02128 0.02146 0.02155 Eigenvalues --- 0.02158 0.02161 0.02182 0.02193 0.02225 Eigenvalues --- 0.02237 0.02280 0.02283 0.02297 0.02390 Eigenvalues --- 0.02471 0.02522 0.02861 0.03649 0.03715 Eigenvalues --- 0.04669 0.04802 0.05015 0.05282 0.05465 Eigenvalues --- 0.05579 0.05588 0.05728 0.06107 0.06605 Eigenvalues --- 0.07460 0.08025 0.09063 0.09404 0.12410 Eigenvalues --- 0.13584 0.14633 0.15397 0.15702 0.15982 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16016 Eigenvalues --- 0.16029 0.16092 0.16155 0.16190 0.17315 Eigenvalues --- 0.18005 0.19086 0.19562 0.20215 0.21935 Eigenvalues --- 0.22147 0.22507 0.22591 0.23660 0.23803 Eigenvalues --- 0.23989 0.24285 0.24734 0.24830 0.24869 Eigenvalues --- 0.25000 0.25104 0.25517 0.25848 0.25885 Eigenvalues --- 0.26623 0.27155 0.27376 0.28636 0.29534 Eigenvalues --- 0.30991 0.31861 0.32515 0.34443 0.34579 Eigenvalues --- 0.34731 0.34805 0.34873 0.35014 0.35257 Eigenvalues --- 0.35416 0.35572 0.35633 0.35661 0.35714 Eigenvalues --- 0.35789 0.35831 0.36039 0.36115 0.36314 Eigenvalues --- 0.36788 0.39653 0.40841 0.41449 0.41962 Eigenvalues --- 0.42036 0.42698 0.44049 0.44465 0.45490 Eigenvalues --- 0.45745 0.46116 0.46473 0.47189 0.47460 Eigenvalues --- 0.47840 0.47978 0.48516 0.49623 0.50394 Eigenvalues --- 0.51079 0.52076 0.53216 0.54166 0.59876 Eigenvalues --- 0.63602 0.64381 1.28907 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-3.58165455D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.68486 0.28217 0.12848 -0.08169 0.02789 RFO-DIIS coefs: 0.05469 -0.20843 0.10836 0.00366 Iteration 1 RMS(Cart)= 0.00046501 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33001 -0.00000 -0.00003 0.00001 -0.00001 3.33000 R2 3.25304 -0.00001 -0.00002 0.00000 -0.00002 3.25302 R3 2.57879 -0.00000 -0.00000 0.00000 -0.00000 2.57878 R4 2.56478 -0.00000 0.00004 -0.00004 0.00001 2.56479 R5 2.68207 0.00000 0.00002 -0.00001 0.00001 2.68209 R6 1.84165 0.00000 0.00000 0.00001 0.00001 1.84166 R7 2.57242 0.00000 0.00001 -0.00000 0.00001 2.57243 R8 2.75879 -0.00000 0.00002 -0.00003 -0.00001 2.75878 R9 2.54181 0.00000 -0.00002 0.00002 -0.00000 2.54181 R10 2.45219 0.00000 0.00001 0.00000 0.00001 2.45220 R11 2.61389 0.00001 0.00000 0.00002 0.00002 2.61390 R12 2.50171 -0.00000 -0.00000 -0.00001 -0.00001 2.50170 R13 2.50668 -0.00000 0.00002 -0.00002 -0.00000 2.50668 R14 2.56650 0.00000 0.00000 0.00001 0.00001 2.56650 R15 2.18656 0.00000 -0.00000 0.00000 0.00000 2.18657 R16 2.97129 0.00001 -0.00002 0.00006 0.00004 2.97133 R17 2.93630 0.00000 0.00002 -0.00001 0.00001 2.93631 R18 2.91747 0.00000 -0.00001 0.00002 0.00000 2.91747 R19 2.90859 0.00001 -0.00000 0.00002 0.00002 2.90860 R20 2.85813 0.00000 0.00001 -0.00000 0.00000 2.85813 R21 2.06200 -0.00000 0.00001 -0.00001 -0.00001 2.06199 R22 2.06018 -0.00000 -0.00001 0.00000 -0.00000 2.06018 R23 2.05522 -0.00000 0.00001 -0.00001 -0.00000 2.05522 R24 2.63749 0.00001 -0.00000 0.00002 0.00002 2.63750 R25 2.64401 -0.00000 -0.00000 -0.00000 -0.00000 2.64401 R26 2.05830 -0.00000 0.00000 -0.00000 -0.00000 2.05830 R27 2.06238 -0.00000 0.00001 -0.00001 0.00000 2.06238 R28 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R29 2.61749 -0.00000 0.00001 -0.00002 -0.00001 2.61749 R30 2.63252 0.00000 0.00000 -0.00000 0.00000 2.63252 R31 2.04320 -0.00000 0.00000 -0.00000 -0.00000 2.04320 R32 2.59433 0.00001 -0.00000 0.00000 0.00000 2.59433 R33 2.78554 0.00001 -0.00001 0.00001 0.00000 2.78554 R34 2.61654 0.00000 -0.00002 0.00002 0.00000 2.61654 R35 2.04419 0.00000 -0.00000 0.00000 0.00000 2.04419 R36 2.61480 -0.00000 -0.00000 -0.00000 -0.00000 2.61479 R37 2.04515 0.00000 -0.00000 0.00000 0.00000 2.04515 R38 2.03883 -0.00000 0.00000 -0.00000 -0.00000 2.03883 R39 2.03742 -0.00000 -0.00001 0.00001 -0.00000 2.03742 R40 2.65639 0.00001 0.00001 0.00001 0.00001 2.65641 R41 2.65465 0.00001 -0.00000 0.00002 0.00001 2.65467 R42 2.03958 -0.00000 0.00000 -0.00000 0.00000 2.03958 R43 2.61838 -0.00001 -0.00001 0.00000 -0.00001 2.61837 R44 2.04564 -0.00000 0.00002 -0.00002 0.00000 2.04564 R45 2.62138 -0.00000 0.00001 -0.00001 -0.00001 2.62137 R46 2.04359 -0.00001 -0.00000 -0.00000 -0.00001 2.04359 R47 2.65414 0.00000 0.00000 0.00001 0.00001 2.65415 R48 2.04601 0.00000 -0.00000 0.00000 0.00000 2.04601 R49 2.65100 -0.00000 -0.00000 0.00000 -0.00000 2.65100 R50 2.04627 0.00000 -0.00000 0.00000 0.00000 2.04627 R51 2.69835 -0.00001 0.00001 -0.00002 -0.00001 2.69834 A1 1.55930 0.00000 0.00001 0.00001 0.00001 1.55931 A2 1.88836 0.00000 0.00004 0.00000 0.00004 1.88840 A3 2.10597 -0.00000 -0.00002 -0.00001 -0.00002 2.10594 A4 1.90591 0.00000 -0.00001 0.00002 0.00001 1.90592 A5 2.27130 0.00000 0.00003 -0.00001 0.00002 2.27132 A6 1.96525 0.00000 -0.00000 0.00001 0.00001 1.96526 A7 1.79807 -0.00000 0.00002 -0.00002 -0.00000 1.79807 A8 1.79879 0.00000 0.00000 0.00001 0.00001 1.79880 A9 1.87125 0.00000 0.00001 0.00002 0.00003 1.87128 A10 1.90218 0.00000 0.00002 -0.00001 0.00001 1.90219 A11 1.92501 -0.00000 -0.00003 0.00002 -0.00001 1.92499 A12 1.92178 -0.00000 0.00004 -0.00006 -0.00002 1.92176 A13 1.90899 0.00000 -0.00003 0.00003 0.00000 1.90900 A14 1.93364 0.00000 -0.00001 -0.00000 -0.00002 1.93363 A15 1.95012 0.00000 -0.00001 0.00003 0.00002 1.95014 A16 1.98272 -0.00000 0.00004 -0.00002 0.00002 1.98274 A17 1.85319 -0.00000 0.00000 -0.00002 -0.00001 1.85318 A18 1.92252 0.00000 0.00003 -0.00000 0.00003 1.92254 A19 1.88723 -0.00000 -0.00004 0.00002 -0.00002 1.88721 A20 1.86220 -0.00000 -0.00003 -0.00001 -0.00004 1.86216 A21 1.96098 0.00000 0.00003 -0.00003 0.00000 1.96098 A22 1.88621 -0.00000 -0.00005 0.00003 -0.00002 1.88619 A23 1.87149 0.00000 0.00002 -0.00002 0.00001 1.87149 A24 1.89747 0.00000 0.00000 0.00002 0.00002 1.89748 A25 1.94506 -0.00000 0.00000 -0.00002 -0.00001 1.94504 A26 1.90101 -0.00000 -0.00002 0.00002 0.00000 1.90101 A27 2.15117 0.00000 -0.00001 0.00000 -0.00001 2.15116 A28 2.10932 0.00000 0.00000 0.00001 0.00001 2.10934 A29 2.02266 -0.00000 0.00001 -0.00001 -0.00000 2.02265 A30 1.93486 0.00000 0.00000 -0.00000 0.00000 1.93486 A31 1.93246 0.00000 -0.00001 0.00002 0.00001 1.93246 A32 1.91366 0.00000 0.00001 -0.00001 0.00000 1.91367 A33 1.89913 -0.00000 -0.00001 -0.00000 -0.00001 1.89912 A34 1.89491 -0.00000 -0.00001 0.00001 0.00000 1.89491 A35 1.88779 -0.00000 0.00000 -0.00001 -0.00001 1.88779 A36 1.97700 -0.00000 0.00000 -0.00001 -0.00001 1.97699 A37 2.10098 -0.00001 -0.00004 0.00001 -0.00002 2.10095 A38 2.20456 0.00001 0.00003 -0.00000 0.00003 2.20460 A39 2.08507 0.00000 0.00000 -0.00000 0.00000 2.08507 A40 2.03271 -0.00000 -0.00000 -0.00000 -0.00000 2.03271 A41 2.16540 -0.00000 -0.00000 0.00000 0.00000 2.16540 A42 2.13609 0.00000 -0.00000 0.00001 0.00000 2.13609 A43 2.06507 -0.00000 0.00001 -0.00001 -0.00000 2.06507 A44 2.08199 -0.00000 -0.00000 0.00000 0.00000 2.08199 A45 1.99635 -0.00001 -0.00001 -0.00001 -0.00002 1.99633 A46 2.08307 0.00000 0.00000 0.00001 0.00002 2.08309 A47 2.20373 0.00001 0.00001 -0.00000 0.00000 2.20373 A48 2.04276 0.00000 -0.00001 0.00001 -0.00000 2.04275 A49 2.11284 0.00000 -0.00001 0.00002 0.00001 2.11284 A50 2.12759 -0.00000 0.00003 -0.00003 -0.00000 2.12759 A51 2.06368 0.00000 -0.00001 0.00001 -0.00000 2.06368 A52 2.11852 -0.00000 -0.00001 0.00001 -0.00000 2.11852 A53 2.10098 0.00000 0.00002 -0.00002 0.00000 2.10098 A54 1.92575 -0.00000 0.00001 -0.00002 -0.00001 1.92574 A55 2.14704 -0.00000 0.00000 0.00000 0.00000 2.14704 A56 2.21039 0.00000 -0.00001 0.00002 0.00000 2.21039 A57 1.92678 0.00000 0.00001 0.00000 0.00001 1.92679 A58 2.10161 -0.00001 -0.00000 -0.00004 -0.00004 2.10157 A59 2.25470 0.00001 -0.00000 0.00004 0.00003 2.25474 A60 2.06546 -0.00000 -0.00001 0.00000 -0.00000 2.06546 A61 2.08194 0.00000 -0.00001 0.00001 -0.00000 2.08194 A62 2.13578 0.00000 0.00002 -0.00002 0.00000 2.13579 A63 2.12121 0.00001 0.00000 0.00001 0.00001 2.12122 A64 2.09454 0.00000 0.00001 0.00000 0.00001 2.09455 A65 2.06743 -0.00001 -0.00001 -0.00001 -0.00002 2.06742 A66 1.99624 0.00000 -0.00001 0.00001 -0.00000 1.99624 A67 2.12711 -0.00000 0.00002 -0.00002 -0.00000 2.12711 A68 2.15983 0.00000 -0.00001 0.00001 0.00001 2.15984 A69 2.11249 0.00000 0.00000 0.00000 0.00000 2.11249 A70 2.10169 0.00001 0.00002 0.00003 0.00005 2.10174 A71 2.06899 -0.00001 -0.00002 -0.00003 -0.00005 2.06894 A72 2.11226 0.00001 0.00001 0.00001 0.00002 2.11227 A73 2.07943 -0.00000 0.00000 -0.00002 -0.00002 2.07942 A74 2.09149 -0.00000 -0.00001 0.00001 -0.00000 2.09149 A75 2.09272 0.00000 0.00001 -0.00000 0.00001 2.09272 A76 2.09663 -0.00000 -0.00002 0.00000 -0.00002 2.09661 A77 2.09383 0.00000 0.00001 0.00000 0.00001 2.09384 A78 2.09272 -0.00000 0.00000 -0.00001 -0.00001 2.09271 A79 2.09705 -0.00000 -0.00000 -0.00000 -0.00000 2.09704 A80 2.09342 0.00000 0.00000 0.00001 0.00001 2.09343 A81 2.08875 0.00000 -0.00001 0.00001 -0.00000 2.08874 A82 2.09659 0.00000 0.00001 -0.00000 0.00001 2.09660 A83 2.09784 -0.00000 -0.00000 -0.00001 -0.00001 2.09784 A84 3.14140 0.00000 0.00002 -0.00001 0.00001 3.14140 A85 3.14186 -0.00000 0.00008 -0.00012 -0.00003 3.14183 D1 0.01067 -0.00000 -0.00007 -0.00000 -0.00007 0.01059 D2 3.11605 -0.00000 -0.00010 -0.00001 -0.00011 3.11594 D3 -0.00433 0.00000 0.00004 0.00001 0.00005 -0.00427 D4 -3.13328 0.00000 -0.00003 0.00004 0.00002 -3.13327 D5 -2.77900 0.00000 0.00019 0.00007 0.00027 -2.77873 D6 -0.69926 -0.00000 0.00026 0.00001 0.00027 -0.69899 D7 1.42712 -0.00000 0.00024 0.00002 0.00025 1.42738 D8 -3.14146 0.00000 -0.00010 0.00002 -0.00008 -3.14155 D9 -0.00348 0.00000 0.00004 0.00001 0.00006 -0.00343 D10 -1.00563 -0.00000 -0.00013 -0.00003 -0.00016 -1.00578 D11 1.08781 0.00000 -0.00014 -0.00001 -0.00014 1.08767 D12 3.13467 -0.00000 -0.00017 0.00002 -0.00015 3.13452 D13 2.14043 -0.00000 -0.00030 -0.00003 -0.00033 2.14010 D14 -2.04932 -0.00000 -0.00031 -0.00000 -0.00032 -2.04964 D15 -0.00246 -0.00000 -0.00035 0.00002 -0.00032 -0.00279 D16 -0.00022 0.00000 -0.00003 0.00006 0.00003 -0.00019 D17 -3.13652 -0.00000 0.00001 -0.00001 -0.00000 -3.13652 D18 3.13731 0.00000 0.00013 0.00006 0.00019 3.13749 D19 0.00101 0.00000 0.00017 -0.00001 0.00016 0.00117 D20 -0.01389 0.00000 0.00008 -0.00001 0.00007 -0.01382 D21 -3.11671 0.00000 0.00011 0.00000 0.00011 -3.11660 D22 0.01065 -0.00000 -0.00004 0.00002 -0.00003 0.01062 D23 -3.13989 -0.00000 0.00002 -0.00002 -0.00001 -3.13989 D24 0.00618 -0.00001 -0.00004 -0.00008 -0.00013 0.00605 D25 -3.13865 0.00000 -0.00002 0.00004 0.00002 -3.13862 D26 0.00373 -0.00001 0.00000 -0.00010 -0.00010 0.00363 D27 3.13978 -0.00000 -0.00004 -0.00003 -0.00007 3.13972 D28 -0.00635 0.00001 0.00003 0.00012 0.00015 -0.00620 D29 3.13855 -0.00000 0.00000 -0.00001 -0.00001 3.13854 D30 -0.92556 0.00000 0.00023 0.00001 0.00024 -0.92532 D31 1.26262 0.00000 0.00030 0.00001 0.00031 1.26292 D32 -2.97939 0.00000 0.00028 -0.00002 0.00026 -2.97913 D33 -2.99264 -0.00000 0.00018 0.00004 0.00022 -2.99243 D34 -0.80446 0.00000 0.00024 0.00004 0.00028 -0.80418 D35 1.23672 -0.00000 0.00023 0.00001 0.00024 1.23695 D36 1.16179 0.00000 0.00019 0.00006 0.00025 1.16204 D37 -2.93321 0.00000 0.00025 0.00006 0.00031 -2.93290 D38 -0.89203 0.00000 0.00024 0.00003 0.00027 -0.89177 D39 1.14179 -0.00000 -0.00019 0.00009 -0.00010 1.14169 D40 -0.94510 -0.00000 -0.00015 0.00006 -0.00009 -0.94519 D41 -3.04052 -0.00000 -0.00013 0.00004 -0.00010 -3.04062 D42 -3.09342 -0.00000 -0.00014 0.00008 -0.00006 -3.09348 D43 1.10288 0.00000 -0.00011 0.00005 -0.00006 1.10282 D44 -0.99255 -0.00000 -0.00009 0.00003 -0.00006 -0.99261 D45 -0.97935 0.00000 -0.00016 0.00008 -0.00008 -0.97943 D46 -3.06624 0.00000 -0.00012 0.00005 -0.00007 -3.06631 D47 1.12152 0.00000 -0.00010 0.00002 -0.00008 1.12145 D48 -3.10503 0.00000 -0.00010 0.00006 -0.00003 -3.10506 D49 0.04590 -0.00000 -0.00006 -0.00003 -0.00009 0.04581 D50 1.12423 -0.00000 -0.00007 0.00001 -0.00007 1.12416 D51 -2.00802 -0.00000 -0.00003 -0.00009 -0.00012 -2.00814 D52 -0.99737 0.00000 -0.00010 0.00006 -0.00004 -0.99741 D53 2.15356 0.00000 -0.00006 -0.00003 -0.00009 2.15347 D54 1.12847 0.00000 0.00009 -0.00001 0.00008 1.12855 D55 -0.98112 0.00000 0.00010 -0.00002 0.00008 -0.98104 D56 -3.06276 0.00000 0.00009 -0.00001 0.00008 -3.06268 D57 -1.09261 -0.00000 0.00002 -0.00001 0.00001 -1.09259 D58 3.08099 -0.00000 0.00003 -0.00001 0.00002 3.08101 D59 0.99935 -0.00000 0.00002 -0.00000 0.00002 0.99937 D60 -3.12143 0.00000 0.00006 -0.00000 0.00006 -3.12138 D61 1.05216 0.00000 0.00007 -0.00001 0.00006 1.05222 D62 -1.02947 0.00000 0.00006 -0.00000 0.00006 -1.02941 D63 1.92052 -0.00000 0.00009 0.00002 0.00012 1.92064 D64 -1.26235 -0.00000 0.00006 0.00001 0.00007 -1.26228 D65 -2.15983 0.00000 0.00013 0.00005 0.00018 -2.15965 D66 0.94048 0.00000 0.00010 0.00003 0.00013 0.94061 D67 -0.11539 0.00000 0.00009 0.00006 0.00015 -0.11525 D68 2.98492 0.00000 0.00005 0.00005 0.00010 2.98502 D69 0.00618 -0.00000 0.00001 -0.00003 -0.00002 0.00616 D70 -3.13572 -0.00000 -0.00000 -0.00003 -0.00003 -3.13575 D71 3.13886 0.00000 -0.00003 0.00006 0.00003 3.13889 D72 -0.00304 0.00000 -0.00004 0.00006 0.00002 -0.00302 D73 3.13583 0.00000 0.00000 0.00002 0.00003 3.13585 D74 0.00327 0.00000 -0.00000 0.00002 0.00002 0.00328 D75 0.00291 -0.00000 0.00004 -0.00007 -0.00003 0.00289 D76 -3.12964 -0.00000 0.00003 -0.00007 -0.00003 -3.12968 D77 -3.14053 -0.00000 0.00000 -0.00002 -0.00002 -3.14055 D78 0.00152 0.00000 -0.00000 -0.00001 -0.00001 0.00151 D79 0.00136 -0.00000 0.00002 -0.00002 -0.00001 0.00136 D80 -3.13978 -0.00000 0.00001 -0.00001 0.00000 -3.13977 D81 -0.00119 0.00000 -0.00001 0.00003 0.00002 -0.00118 D82 -3.14030 0.00000 -0.00002 0.00003 0.00001 -3.14029 D83 3.13128 0.00000 -0.00001 0.00003 0.00003 3.13131 D84 -0.00783 0.00000 -0.00001 0.00003 0.00002 -0.00781 D85 -0.00232 -0.00000 -0.00001 -0.00002 -0.00003 -0.00235 D86 3.12521 -0.00000 0.00007 -0.00006 0.00001 3.12522 D87 -3.13425 -0.00000 -0.00008 0.00002 -0.00005 -3.13430 D88 -0.00672 -0.00000 0.00000 -0.00001 -0.00001 -0.00673 D89 3.05162 -0.00000 0.00014 0.00000 0.00014 3.05175 D90 -0.09088 -0.00000 0.00013 0.00004 0.00017 -0.09071 D91 -0.10008 -0.00000 0.00021 -0.00004 0.00016 -0.09991 D92 3.04061 -0.00000 0.00020 -0.00001 0.00019 3.04081 D93 -3.14140 -0.00000 -0.00001 0.00000 -0.00000 -3.14141 D94 0.00059 0.00000 0.00001 -0.00002 -0.00000 0.00059 D95 -0.00027 -0.00000 -0.00000 -0.00001 -0.00001 -0.00028 D96 -3.14146 0.00000 0.00002 -0.00003 -0.00001 -3.14147 D97 3.14134 0.00000 0.00001 -0.00001 -0.00000 3.14134 D98 -0.00066 -0.00000 -0.00001 0.00001 -0.00000 -0.00066 D99 -0.00271 0.00000 0.00001 -0.00000 0.00001 -0.00271 D100 3.13847 -0.00000 -0.00001 0.00002 0.00000 3.13848 D101 3.13535 0.00000 0.00000 0.00005 0.00005 3.13540 D102 -0.01195 -0.00000 0.00005 0.00003 0.00008 -0.01187 D103 -0.00536 -0.00000 0.00001 0.00002 0.00002 -0.00533 D104 3.13053 -0.00000 0.00005 -0.00001 0.00005 3.13058 D105 -3.13565 -0.00000 -0.00001 -0.00004 -0.00005 -3.13571 D106 0.00397 -0.00000 -0.00000 -0.00007 -0.00007 0.00390 D107 0.00506 0.00000 -0.00002 -0.00000 -0.00002 0.00504 D108 -3.13850 -0.00000 -0.00001 -0.00003 -0.00004 -3.13854 D109 0.00218 0.00000 0.00001 -0.00001 0.00000 0.00219 D110 3.14076 -0.00000 0.00002 -0.00002 0.00000 3.14076 D111 -3.13380 0.00000 -0.00003 0.00001 -0.00002 -3.13383 D112 0.00477 0.00000 -0.00003 0.00000 -0.00002 0.00475 D113 -0.00161 -0.00000 0.00001 -0.00001 -0.00000 -0.00161 D114 3.13941 -0.00000 0.00003 -0.00002 0.00001 3.13941 D115 -3.14122 0.00000 -0.00000 0.00002 0.00002 -3.14120 D116 -0.00020 0.00000 0.00002 0.00001 0.00002 -0.00018 D117 0.00139 -0.00000 -0.00002 -0.00001 -0.00003 0.00136 D118 3.14126 -0.00000 0.00000 -0.00005 -0.00004 3.14122 D119 -3.13719 -0.00000 -0.00003 0.00000 -0.00003 -3.13722 D120 0.00268 -0.00000 -0.00000 -0.00004 -0.00004 0.00264 D121 -0.00168 0.00000 0.00001 0.00002 0.00003 -0.00165 D122 -3.14155 0.00000 -0.00001 0.00006 0.00004 -3.14150 D123 3.14049 0.00000 -0.00001 0.00003 0.00002 3.14051 D124 0.00062 0.00000 -0.00003 0.00007 0.00003 0.00066 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002008 0.001800 NO RMS Displacement 0.000465 0.001200 YES Predicted change in Energy=-1.071063D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754307 -1.737992 2.529421 2 9 0 -3.581000 -1.177955 1.732940 3 9 0 -7.059940 -1.177784 -1.415576 4 8 0 -0.920624 0.326860 -1.293741 5 7 0 -2.146667 2.072029 0.750031 6 7 0 1.561913 -1.009047 0.202941 7 7 0 -1.833773 2.817282 -0.345301 8 7 0 -3.460833 3.824945 0.845704 9 7 0 8.728536 0.878383 -1.622752 10 6 0 -1.589905 -0.195135 -0.156203 11 6 0 -0.887752 -1.552196 0.214847 12 6 0 -1.455018 0.814453 1.017219 13 6 0 -3.075314 -0.459667 -0.483444 14 6 0 -0.812915 -2.503970 -0.992448 15 6 0 0.484593 -1.376709 0.825915 16 6 0 -3.992860 -0.934679 0.454890 17 6 0 -3.576774 -0.239246 -1.770913 18 6 0 2.668576 -0.970975 1.031880 19 6 0 -5.326945 -1.184102 0.178221 20 6 0 -4.909239 -0.473564 -2.102996 21 6 0 -3.118011 2.691783 1.444004 22 6 0 2.416651 -1.337466 2.330713 23 6 0 -5.757395 -0.942523 -1.115420 24 6 0 3.973703 -0.569414 0.476724 25 6 0 -2.651316 3.853625 -0.244430 26 6 0 5.104425 -0.411649 1.296842 27 6 0 4.108938 -0.335849 -0.901897 28 6 0 6.328061 -0.040844 0.762936 29 6 0 5.328750 0.036107 -1.447745 30 6 0 6.449842 0.185697 -0.617828 31 6 0 7.708477 0.568446 -1.173025 32 1 0 -1.512963 -2.019482 0.977332 33 1 0 -0.398268 1.035322 1.168982 34 1 0 -1.866666 0.409959 1.939036 35 1 0 -0.180105 -2.088215 -1.775436 36 1 0 -1.807574 -2.685607 -1.403224 37 1 0 -0.393925 -3.462330 -0.678952 38 1 0 -1.100102 1.283635 -1.340023 39 1 0 -2.896962 0.118172 -2.531918 40 1 0 -5.996677 -1.550891 0.944435 41 1 0 -5.279570 -0.298538 -3.104733 42 1 0 -3.532040 2.295287 2.358005 43 1 0 3.097877 -1.406001 3.163571 44 1 0 -2.658022 4.647538 -0.975556 45 1 0 5.033815 -0.573530 2.364846 46 1 0 3.245533 -0.451193 -1.542754 47 1 0 7.189276 0.077198 1.408398 48 1 0 5.417484 0.210647 -2.512735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443300 0.000000 3 F 8.771505 4.692140 0.000000 4 O 4.656777 4.301495 6.322183 0.000000 5 N 5.108634 3.685894 6.276256 2.953946 0.000000 6 N 2.568287 5.368331 8.774076 3.191816 4.852412 7 N 5.976011 4.830508 6.664748 2.817016 1.361270 8 N 7.179734 5.082385 6.564622 4.823535 2.192921 9 N 9.363454 12.923384 15.923150 9.670507 11.194861 10 C 3.884367 2.915348 5.698501 1.419298 2.504251 11 C 2.843964 3.114200 6.394870 2.409931 3.873795 12 C 3.699033 3.000291 6.426714 2.421540 1.459885 13 C 5.037605 2.384117 4.154733 2.432672 2.965355 14 C 3.930199 4.104674 6.400244 2.848855 5.074927 15 C 1.762158 4.170282 7.872982 3.061001 4.338558 16 C 5.242575 1.364633 3.600656 3.753375 3.540598 17 C 6.284693 3.627420 3.624854 2.757408 3.707068 18 C 2.548601 6.292180 10.033785 4.469367 5.703146 19 C 6.543437 2.337844 2.354464 4.885217 4.587323 20 C 7.425215 4.120047 2.365161 4.147846 4.717161 21 C 5.982966 3.908032 6.220093 4.232803 1.345067 22 C 1.721422 6.029477 10.191465 5.200390 5.911606 23 C 7.504658 3.592391 1.357227 5.003747 5.060117 24 C 3.992950 7.682574 11.211253 5.281315 6.671645 25 C 7.110464 5.485536 6.791364 4.066254 2.101835 26 C 4.711896 8.730064 12.486632 6.599829 7.684139 27 C 4.999349 8.172310 11.212339 5.088145 6.903573 28 C 6.088309 10.021148 13.611653 7.543776 8.734151 29 C 6.315917 9.538048 12.448060 6.258029 8.053388 30 C 6.785637 10.392471 13.601827 7.402740 8.906697 31 C 8.209034 11.787571 14.873275 8.633326 10.152968 32 H 2.762016 2.357093 6.099460 3.318728 4.146529 33 H 3.297043 3.917452 7.480351 2.615297 2.075375 34 H 3.439731 2.345823 6.383137 3.369384 2.062671 35 H 4.419001 4.970248 6.949138 2.571573 5.249093 36 H 4.788205 3.905583 5.464525 3.142232 5.233220 37 H 3.819088 4.603590 7.085021 3.874704 5.978563 38 H 5.248014 4.653749 6.448563 0.974562 2.466817 39 H 6.511088 4.509641 4.500679 2.341484 3.892517 40 H 6.937073 2.568329 2.615223 5.856765 5.290172 41 H 8.379939 5.202075 2.606922 4.761431 5.503986 42 H 5.888081 3.529379 6.224807 4.901984 2.134171 43 H 2.450446 6.834187 11.144591 6.246502 6.739963 44 H 8.043870 6.490316 7.314703 4.667767 3.142034 45 H 4.438157 8.659080 12.685252 7.046368 7.820864 46 H 4.944154 7.606570 10.331839 4.245496 6.379603 47 H 6.779413 10.848023 14.580466 8.551863 9.569359 48 H 7.139030 10.046227 12.602286 6.455313 8.445517 6 7 8 9 10 6 N 0.000000 7 N 5.145099 0.000000 8 N 7.000614 2.254153 0.000000 9 N 7.632564 10.814507 12.781088 0.000000 10 C 3.274964 3.028182 4.545903 10.477281 0.000000 11 C 2.509185 4.505669 5.994362 10.087491 1.572358 12 C 3.618020 2.451783 3.621571 10.520375 1.553827 13 C 4.719832 3.506979 4.502573 11.933954 1.543860 14 C 3.050172 5.456800 7.102495 10.142824 2.575604 15 C 1.297648 4.933167 6.528705 8.890669 2.581514 16 C 5.560981 4.402178 4.805186 13.016824 2.587384 17 C 5.558308 3.796417 4.835057 12.356848 2.560641 18 C 1.383219 6.043067 7.784932 6.869520 4.488666 19 C 6.891126 5.337359 5.386879 14.319703 3.880125 20 C 6.890566 4.835044 5.410166 13.713034 3.858174 21 C 6.094101 2.206044 1.326479 12.370694 3.637316 22 C 2.316431 6.518365 7.962447 7.770441 4.852026 23 C 7.437389 5.488535 5.643488 14.608739 4.341274 24 C 2.466772 6.772902 8.644007 5.395586 5.611988 25 C 6.449576 1.323843 1.358135 11.842840 4.186507 26 C 3.755383 7.826955 9.566395 4.829326 6.853632 27 C 2.856781 6.750395 8.812930 4.830598 5.749145 28 C 4.895629 8.718520 10.524904 3.506959 7.972628 29 C 4.243368 7.762219 9.842356 3.506936 7.041970 30 C 5.098326 8.695849 10.658683 2.584982 8.061988 31 C 6.493229 9.838543 11.808198 1.157081 9.384929 32 H 3.327990 5.024595 6.161887 10.956566 2.149200 33 H 2.992489 2.743922 4.155215 9.545520 2.165672 34 H 4.096677 3.318807 3.924140 11.187674 2.198354 35 H 2.848368 5.370643 7.252518 9.390841 2.862377 36 H 4.091950 5.603719 7.083659 11.124739 2.793724 37 H 3.259084 6.451202 8.052011 10.146518 3.518266 38 H 3.837115 1.969725 4.099843 9.841051 1.956552 39 H 5.350854 3.632748 5.046429 11.685748 2.729576 40 H 7.614177 6.170423 5.944735 15.143438 4.740160 41 H 7.632261 5.403361 5.993068 14.135361 4.724209 42 H 6.442925 3.234881 2.152203 12.968260 4.036748 43 H 3.358882 7.380344 8.703561 7.735090 5.870468 44 H 7.154974 2.103912 2.153637 12.011622 5.026300 45 H 4.113102 8.124424 9.685732 5.626717 7.097360 46 H 2.488620 6.157611 8.304543 5.642472 5.036819 47 H 5.856644 9.591608 11.304294 3.492719 8.921668 48 H 4.871137 8.004564 10.157105 3.492994 7.404147 11 12 13 14 15 11 C 0.000000 12 C 2.562541 0.000000 13 C 2.542962 2.549653 0.000000 14 C 1.539167 3.932300 3.091392 0.000000 15 C 1.512459 2.932555 3.902349 2.502137 0.000000 16 C 3.175003 3.133101 1.395707 3.830079 4.514492 17 C 3.591367 3.658662 1.399151 3.657034 4.952983 18 C 3.694974 4.493550 5.962375 4.309148 2.230879 19 C 4.454578 4.437338 2.456105 4.846544 5.850691 20 C 4.765312 4.829739 2.446717 4.704863 6.203840 21 C 4.949367 2.544024 3.694390 6.184304 5.469316 22 C 3.929641 4.620156 6.233112 4.778517 2.449246 23 C 5.084754 5.113273 2.797517 5.186629 6.551314 24 C 4.966708 5.628342 7.114956 5.367744 3.598270 25 C 5.704735 3.501351 4.340668 6.660200 6.191605 26 C 6.194978 6.678908 8.371371 6.680836 4.742991 27 C 5.262464 5.996982 7.197493 5.378994 4.147842 28 C 7.392736 7.834060 9.494858 7.755120 5.994548 29 C 6.628109 7.259571 8.473722 6.661782 5.534567 30 C 7.586429 8.096636 9.547939 7.753856 6.333222 31 C 8.962057 9.424825 10.854616 9.060158 7.743635 32 H 1.091158 2.834808 2.647230 2.145886 2.103881 33 H 2.800931 1.090200 3.483113 4.167769 2.591338 34 H 2.789471 1.087574 2.843499 4.265556 3.155890 35 H 2.179291 4.224903 3.564217 1.089207 2.777605 36 H 2.179185 4.270042 2.721758 1.091364 3.454896 37 H 2.165953 4.721629 4.030391 1.091918 2.717762 38 H 3.241087 2.429544 2.770251 3.814345 3.778886 39 H 3.791012 3.893634 2.135873 3.686306 4.994461 40 H 5.160757 5.121213 3.429865 5.615270 6.484694 41 H 5.646178 5.732053 3.428682 5.410793 7.059605 42 H 5.136975 2.881770 3.983994 6.453839 5.653690 43 H 4.959998 5.501463 7.232188 5.811396 3.506386 44 H 6.556494 4.484519 5.147801 7.385713 7.029430 45 H 6.375362 6.771081 8.595562 7.013007 4.869170 46 H 4.624437 5.500045 6.409003 4.581237 3.753660 47 H 8.325736 8.684491 10.451273 8.744230 6.885195 48 H 7.092484 7.749608 8.757566 6.964071 6.164389 16 17 18 19 20 16 C 0.000000 17 C 2.368745 0.000000 18 C 6.686476 6.884437 0.000000 19 C 1.385114 2.784776 8.043788 0.000000 20 C 2.755931 1.393072 8.215726 2.425550 0.000000 21 C 3.859396 4.374596 6.860774 4.637250 5.080269 22 C 6.690500 7.345105 1.372862 8.038659 8.606554 23 C 2.362100 2.383144 8.695326 1.384613 1.383689 24 C 7.974962 7.884832 1.474044 9.325717 9.250449 25 C 5.021618 4.465223 7.294312 5.719819 5.222744 26 C 9.151123 9.208912 2.513248 10.519577 10.575264 27 C 8.236419 7.735288 2.493496 9.535307 9.098853 28 C 10.364132 10.225727 3.785406 11.725532 11.605073 29 C 9.563203 8.915638 3.773497 10.847881 10.271589 30 C 10.557272 10.101644 4.284553 11.882877 11.474715 31 C 11.909273 11.329904 5.712444 13.221934 12.694778 32 H 2.756743 3.870582 4.311335 3.985335 4.838695 33 H 4.160760 4.513358 3.667363 5.495390 5.773339 34 H 2.920863 4.136382 4.826835 4.197027 5.135746 35 H 4.565315 3.867308 4.152617 5.578903 5.007904 36 H 3.360626 3.041372 5.376394 4.140225 3.873389 37 H 4.541690 4.659525 4.302639 5.500887 5.598990 38 H 4.063333 2.939172 4.991204 5.124548 4.263731 39 H 3.351195 1.081212 6.697919 3.865953 2.140884 40 H 2.152825 3.866453 8.685077 1.081739 3.410277 41 H 3.838126 2.163817 8.985363 3.400625 1.082246 42 H 3.777153 4.844979 7.132651 4.480993 5.428052 43 H 7.605107 8.382208 2.217578 8.940872 9.629126 44 H 5.915160 5.035608 7.998133 6.516316 5.706556 45 H 9.233592 9.558163 2.743923 10.606577 10.901189 46 H 7.524538 6.829411 2.689199 8.774184 8.174025 47 H 11.268241 11.230137 4.655874 12.639621 12.609810 48 H 9.933436 9.036004 4.638644 11.163751 10.357473 21 22 23 24 25 21 C 0.000000 22 C 6.903157 0.000000 23 C 5.169641 8.879574 0.000000 24 C 7.865331 2.539998 9.867542 0.000000 25 C 2.102021 7.698252 5.780085 7.998389 0.000000 26 C 8.789846 3.024923 11.139119 1.405709 8.984410 27 C 8.179156 3.783760 9.887272 1.404791 7.980288 28 C 9.856945 4.408886 12.263746 2.429878 9.839252 29 C 9.314644 4.964249 11.134216 2.430307 8.927646 30 C 10.103238 5.223078 12.269356 2.810605 9.819583 31 C 11.338882 6.626620 13.550500 4.238506 10.907796 32 H 4.998998 4.211728 4.853313 5.697087 6.105894 33 H 3.196326 3.860506 6.152284 4.708346 3.875151 34 H 2.649083 4.642597 5.128029 6.099790 4.152354 35 H 6.468730 4.916017 5.731875 4.963174 6.614857 36 H 6.224169 5.796883 4.326922 6.437052 6.694495 37 H 7.056961 4.633840 5.941947 5.364766 7.668626 38 H 3.715595 5.719442 5.166875 5.698934 3.195535 39 H 4.741339 7.348371 3.363572 7.531981 4.387089 40 H 5.151366 8.529444 2.161104 10.029483 6.466347 41 H 5.857078 9.479201 2.144854 9.925888 5.685904 42 H 1.078901 6.970263 5.244073 8.251176 3.158601 43 H 7.641073 1.078155 9.845832 2.947218 8.504785 44 H 3.144971 8.514927 6.393313 8.561862 1.079300 45 H 8.829636 2.726592 11.344541 2.165377 9.244959 46 H 7.700241 4.059097 9.026446 2.149999 7.415520 47 H 10.633790 5.062597 13.229731 3.409698 10.669138 48 H 9.729671 5.904290 11.320786 3.410258 9.139039 26 27 28 29 30 26 C 0.000000 27 C 2.414787 0.000000 28 C 1.385581 2.789839 0.000000 29 C 2.789905 1.387171 2.427273 0.000000 30 C 2.415146 2.415065 1.404514 1.402850 0.000000 31 C 3.720472 3.721282 2.454532 2.453968 1.427901 32 H 6.817408 6.162133 8.089662 7.544235 8.415082 33 H 5.691195 5.146217 6.823965 6.375298 7.128195 34 H 7.048658 6.658451 8.290958 7.961411 8.703571 35 H 6.338456 4.714843 7.279511 5.913342 7.104008 36 H 7.761249 6.385750 8.824713 7.637855 8.777594 37 H 6.591075 5.486379 7.679238 6.751230 7.755577 38 H 6.951490 5.472547 7.832897 6.549662 7.663465 39 H 8.886075 7.207339 9.797061 8.297259 9.541019 40 H 11.164969 10.344502 12.418226 11.683595 12.663816 41 H 11.278919 9.643544 12.237743 10.742162 11.999928 42 H 9.112744 8.714034 10.257843 9.904607 10.627508 43 H 2.915416 4.323829 4.249799 5.321720 5.297938 44 H 9.540165 8.404243 10.283625 9.234542 10.148358 45 H 1.082508 3.403454 2.127191 3.872272 3.387905 46 H 3.394164 1.081420 3.871249 2.141560 3.395396 47 H 2.144299 3.872539 1.082704 3.408929 2.159658 48 H 3.872743 2.146101 3.409166 1.082839 2.158022 31 32 33 34 35 31 C 0.000000 32 H 9.816127 0.000000 33 H 8.451170 3.257468 0.000000 34 H 10.069430 2.636695 1.772077 0.000000 35 H 8.345686 3.059242 4.298101 4.783583 0.000000 36 H 10.059676 2.489491 4.737900 4.555954 1.773154 37 H 9.063121 2.465225 4.862484 4.900760 1.770928 38 H 8.839143 4.056003 2.617123 3.478959 3.522123 39 H 10.701621 4.335880 4.558651 4.597399 3.580744 40 H 14.028773 4.508254 6.170989 4.678798 6.443518 41 H 13.159503 5.814828 6.623513 6.131026 5.565475 42 H 11.907955 4.959855 3.580757 2.550190 6.894628 43 H 6.630394 5.139635 4.707597 5.426222 5.966940 44 H 11.141916 7.040886 4.770077 5.203669 7.221513 45 H 4.579787 6.846625 5.790165 6.983208 6.827969 46 H 4.592846 5.608355 4.779176 6.244920 3.803811 47 H 2.678551 8.961632 7.651545 9.077577 8.314661 48 H 2.677964 8.073731 6.932395 8.539136 6.096013 36 37 38 39 40 36 H 0.000000 37 H 1.768127 0.000000 38 H 4.032293 4.843540 0.000000 39 H 3.212771 4.745384 2.451045 0.000000 40 H 4.934336 6.138389 6.101617 4.947629 0.000000 41 H 4.544005 6.305832 4.804729 2.485675 4.298650 42 H 6.475333 7.226412 4.540173 5.390223 4.781810 43 H 6.823229 5.584456 6.718595 8.408317 9.362503 44 H 7.394672 8.425204 3.725023 4.795258 7.297500 45 H 8.090971 6.860774 7.402705 9.346335 11.164432 46 H 5.526840 4.801953 4.683511 6.247630 9.633997 47 H 9.822506 8.624977 8.816071 10.828665 13.294183 48 H 7.862618 7.115194 6.708613 8.314983 12.055626 41 42 43 44 45 41 H 0.000000 42 H 6.294704 0.000000 43 H 10.521393 7.635723 0.000000 44 H 5.989121 4.172484 9.322450 0.000000 45 H 11.677234 9.033495 2.253625 9.878369 0.000000 46 H 8.668360 8.288219 4.804472 7.821172 4.299099 47 H 13.265807 10.989463 4.692554 11.114878 2.446274 48 H 10.725516 10.400183 6.341496 9.341451 4.955091 46 47 48 46 H 0.000000 47 H 4.953948 0.000000 48 H 2.469062 4.304920 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2700379 0.0614130 0.0587095 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 3072.4069982128 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.05D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.69D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-24775.chk" B after Tr= -0.000009 0.000005 0.000044 Rot= 1.000000 0.000005 -0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42503088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3416 679. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2416 957. Error on total polarization charges = 0.02258 SCF Done: E(RB3LYP) = -1795.82581716 A.U. after 9 cycles NFock= 9 Conv=0.19D-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 0.000000411 0.000001716 0.000001000 2 9 -0.000001803 -0.000000879 -0.000000064 3 9 0.000003294 0.000000460 0.000002152 4 8 0.000002677 -0.000005632 0.000000595 5 7 0.000004983 -0.000002428 0.000001731 6 7 -0.000004583 0.000003918 0.000000782 7 7 -0.000000100 -0.000000823 0.000002699 8 7 0.000001046 0.000002065 0.000004247 9 7 0.000001417 0.000000340 -0.000001973 10 6 -0.000002547 0.000002736 -0.000000164 11 6 0.000001945 -0.000002008 0.000001630 12 6 0.000001228 0.000001739 0.000001869 13 6 0.000000930 0.000001317 -0.000003548 14 6 0.000000174 0.000000911 -0.000000323 15 6 0.000002105 -0.000003085 -0.000001723 16 6 -0.000005609 -0.000002285 0.000002544 17 6 0.000000689 -0.000000768 0.000002272 18 6 0.000002531 -0.000001823 -0.000002399 19 6 0.000005980 0.000000004 0.000004858 20 6 -0.000001600 0.000000173 0.000002030 21 6 -0.000003173 0.000001687 -0.000005043 22 6 -0.000001702 -0.000001452 -0.000001461 23 6 -0.000004445 0.000001384 -0.000004041 24 6 -0.000003763 0.000000516 0.000000836 25 6 -0.000002635 -0.000001807 0.000002174 26 6 0.000001358 -0.000000552 -0.000001130 27 6 0.000003225 0.000002016 -0.000005306 28 6 -0.000000374 -0.000000989 0.000001703 29 6 -0.000001623 0.000000041 -0.000001461 30 6 0.000002100 0.000000369 -0.000002691 31 6 -0.000004389 -0.000000204 -0.000000061 32 1 0.000000787 0.000002048 -0.000001459 33 1 -0.000000215 -0.000000476 0.000000100 34 1 0.000001441 0.000000329 0.000000394 35 1 -0.000000360 0.000000259 -0.000001365 36 1 -0.000000149 0.000000598 0.000000106 37 1 -0.000000428 0.000000637 -0.000000333 38 1 -0.000000905 0.000000801 0.000001281 39 1 -0.000000477 0.000000419 0.000000599 40 1 -0.000000780 -0.000000153 0.000000337 41 1 -0.000000728 0.000000562 0.000000619 42 1 0.000001206 -0.000000464 0.000000787 43 1 -0.000003661 -0.000003092 0.000001006 44 1 0.000000024 -0.000000038 0.000001725 45 1 0.000005275 0.000002596 -0.000003225 46 1 0.000002287 -0.000000171 -0.000000039 47 1 -0.000000050 -0.000000585 -0.000001173 48 1 -0.000001012 0.000000073 -0.000001094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005980 RMS 0.000002156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007699 RMS 0.000001779 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -5.25D-09 DEPred=-1.07D-08 R= 4.90D-01 Trust test= 4.90D-01 RLast= 1.34D-03 DXMaxT set to 3.17D-01 ITU= 0 0 0 1 1 1 -1 1 1 0 1 0 0 0 0 0 0 0 1 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00078 0.00243 0.00284 0.00462 0.00533 Eigenvalues --- 0.00703 0.00883 0.01239 0.01378 0.01485 Eigenvalues --- 0.01645 0.01772 0.01828 0.01933 0.02048 Eigenvalues --- 0.02107 0.02115 0.02131 0.02146 0.02154 Eigenvalues --- 0.02158 0.02161 0.02182 0.02193 0.02225 Eigenvalues --- 0.02237 0.02280 0.02283 0.02299 0.02391 Eigenvalues --- 0.02471 0.02523 0.02866 0.03732 0.03898 Eigenvalues --- 0.04722 0.04835 0.05213 0.05298 0.05470 Eigenvalues --- 0.05583 0.05608 0.05823 0.06154 0.06885 Eigenvalues --- 0.07501 0.08110 0.09067 0.09409 0.12434 Eigenvalues --- 0.13413 0.14480 0.15286 0.15670 0.15949 Eigenvalues --- 0.15994 0.16001 0.16005 0.16011 0.16014 Eigenvalues --- 0.16027 0.16045 0.16173 0.16250 0.17281 Eigenvalues --- 0.17956 0.19131 0.19336 0.20249 0.21924 Eigenvalues --- 0.22225 0.22494 0.22659 0.23617 0.23881 Eigenvalues --- 0.23991 0.24181 0.24690 0.24794 0.24996 Eigenvalues --- 0.25049 0.25153 0.25482 0.25828 0.25994 Eigenvalues --- 0.26951 0.27223 0.27746 0.28686 0.29416 Eigenvalues --- 0.30972 0.31710 0.33317 0.34355 0.34579 Eigenvalues --- 0.34721 0.34748 0.34872 0.35104 0.35244 Eigenvalues --- 0.35444 0.35576 0.35633 0.35656 0.35713 Eigenvalues --- 0.35788 0.35830 0.35987 0.36098 0.36278 Eigenvalues --- 0.36747 0.39873 0.40698 0.41470 0.41843 Eigenvalues --- 0.42008 0.42772 0.43941 0.44297 0.45395 Eigenvalues --- 0.45517 0.46018 0.46433 0.46826 0.47425 Eigenvalues --- 0.47713 0.47906 0.48449 0.48999 0.49987 Eigenvalues --- 0.51047 0.51908 0.53218 0.54253 0.59947 Eigenvalues --- 0.63151 0.64457 1.28782 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.91204045D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.66209 -0.34691 -0.60757 0.23791 0.05449 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00117075 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000104 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 3.33000 -0.00000 -0.00002 -0.00003 -0.00005 3.32994 R2 3.25302 -0.00000 0.00002 -0.00005 -0.00003 3.25299 R3 2.57878 -0.00000 0.00000 -0.00003 -0.00003 2.57876 R4 2.56479 -0.00000 0.00002 -0.00000 0.00002 2.56480 R5 2.68209 -0.00000 0.00001 0.00001 0.00002 2.68211 R6 1.84166 0.00000 0.00002 -0.00003 -0.00001 1.84164 R7 2.57243 -0.00000 -0.00001 0.00003 0.00002 2.57244 R8 2.75878 -0.00000 -0.00003 0.00001 -0.00002 2.75877 R9 2.54181 0.00000 -0.00002 0.00003 0.00001 2.54182 R10 2.45220 -0.00000 -0.00001 0.00005 0.00003 2.45223 R11 2.61390 0.00000 0.00001 -0.00001 -0.00001 2.61390 R12 2.50170 0.00000 -0.00001 0.00002 0.00001 2.50171 R13 2.50668 -0.00000 -0.00002 0.00003 0.00001 2.50669 R14 2.56650 -0.00000 0.00000 -0.00001 -0.00000 2.56650 R15 2.18657 0.00000 -0.00001 0.00003 0.00001 2.18658 R16 2.97133 -0.00000 0.00004 -0.00005 -0.00000 2.97132 R17 2.93631 0.00000 -0.00004 0.00005 0.00001 2.93632 R18 2.91747 0.00000 0.00006 -0.00009 -0.00004 2.91744 R19 2.90860 -0.00000 0.00003 -0.00005 -0.00001 2.90859 R20 2.85813 -0.00000 0.00000 0.00001 0.00001 2.85814 R21 2.06199 -0.00000 0.00001 -0.00002 -0.00002 2.06198 R22 2.06018 -0.00000 0.00000 -0.00001 -0.00001 2.06017 R23 2.05522 -0.00000 -0.00000 0.00000 0.00000 2.05522 R24 2.63750 0.00001 0.00002 0.00000 0.00002 2.63753 R25 2.64401 -0.00000 -0.00000 -0.00001 -0.00001 2.64400 R26 2.05830 0.00000 -0.00001 0.00002 0.00001 2.05831 R27 2.06238 -0.00000 0.00001 -0.00001 -0.00000 2.06238 R28 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R29 2.61749 -0.00000 0.00001 -0.00004 -0.00002 2.61746 R30 2.63252 0.00000 0.00001 -0.00000 0.00001 2.63253 R31 2.04320 -0.00000 -0.00000 0.00001 0.00000 2.04320 R32 2.59433 0.00001 0.00002 -0.00001 0.00000 2.59434 R33 2.78554 0.00001 0.00002 -0.00002 0.00001 2.78555 R34 2.61654 0.00000 -0.00002 0.00004 0.00003 2.61657 R35 2.04419 0.00000 -0.00000 0.00000 0.00000 2.04419 R36 2.61479 -0.00000 -0.00001 0.00000 -0.00001 2.61478 R37 2.04515 0.00000 -0.00000 0.00000 0.00000 2.04515 R38 2.03883 -0.00000 0.00001 -0.00002 -0.00001 2.03882 R39 2.03742 -0.00000 0.00001 -0.00002 -0.00001 2.03740 R40 2.65641 0.00000 0.00000 0.00002 0.00002 2.65642 R41 2.65467 0.00001 0.00001 0.00000 0.00001 2.65468 R42 2.03958 -0.00000 -0.00000 0.00000 -0.00000 2.03958 R43 2.61837 -0.00000 -0.00001 0.00001 -0.00000 2.61837 R44 2.04564 -0.00000 -0.00001 -0.00000 -0.00001 2.04564 R45 2.62137 -0.00000 -0.00000 -0.00000 -0.00001 2.62137 R46 2.04359 -0.00000 -0.00000 -0.00001 -0.00001 2.04358 R47 2.65415 0.00000 -0.00001 0.00003 0.00002 2.65416 R48 2.04601 -0.00000 0.00001 -0.00001 -0.00001 2.04601 R49 2.65100 -0.00000 -0.00001 0.00001 0.00000 2.65100 R50 2.04627 0.00000 0.00001 -0.00001 -0.00000 2.04627 R51 2.69834 -0.00000 0.00001 -0.00003 -0.00002 2.69832 A1 1.55931 -0.00000 0.00001 -0.00001 0.00001 1.55931 A2 1.88840 -0.00000 0.00004 -0.00007 -0.00002 1.88838 A3 2.10594 0.00000 -0.00005 0.00003 -0.00001 2.10593 A4 1.90592 -0.00000 0.00006 -0.00008 -0.00002 1.90589 A5 2.27132 0.00000 -0.00001 0.00005 0.00004 2.27136 A6 1.96526 0.00000 0.00005 -0.00008 -0.00003 1.96523 A7 1.79807 0.00000 -0.00006 0.00007 0.00001 1.79807 A8 1.79880 -0.00000 -0.00001 -0.00001 -0.00002 1.79878 A9 1.87128 -0.00000 0.00004 -0.00007 -0.00003 1.87125 A10 1.90219 0.00000 -0.00008 0.00009 0.00000 1.90219 A11 1.92499 -0.00000 0.00001 -0.00005 -0.00004 1.92496 A12 1.92176 -0.00000 0.00001 0.00001 0.00002 1.92178 A13 1.90900 0.00000 0.00006 -0.00006 -0.00000 1.90900 A14 1.93363 0.00000 -0.00004 0.00008 0.00004 1.93367 A15 1.95014 -0.00000 0.00003 -0.00004 -0.00002 1.95012 A16 1.98274 -0.00000 0.00002 -0.00001 0.00001 1.98275 A17 1.85318 0.00000 0.00004 -0.00008 -0.00004 1.85314 A18 1.92254 0.00000 0.00003 -0.00003 -0.00000 1.92254 A19 1.88721 0.00000 -0.00005 0.00006 0.00001 1.88722 A20 1.86216 0.00000 -0.00008 0.00012 0.00004 1.86220 A21 1.96098 0.00000 -0.00007 0.00006 -0.00002 1.96097 A22 1.88619 0.00000 -0.00000 -0.00002 -0.00002 1.88617 A23 1.87149 -0.00000 -0.00002 0.00006 0.00005 1.87154 A24 1.89748 -0.00000 0.00007 -0.00013 -0.00005 1.89743 A25 1.94504 0.00000 -0.00001 0.00005 0.00004 1.94509 A26 1.90101 -0.00000 0.00002 -0.00003 -0.00000 1.90101 A27 2.15116 0.00001 0.00000 -0.00002 -0.00002 2.15114 A28 2.10934 -0.00000 0.00001 -0.00001 0.00000 2.10934 A29 2.02265 -0.00000 -0.00001 0.00003 0.00002 2.02267 A30 1.93486 0.00000 -0.00002 0.00005 0.00003 1.93489 A31 1.93246 -0.00000 0.00001 -0.00002 -0.00001 1.93245 A32 1.91367 -0.00000 0.00005 -0.00008 -0.00003 1.91363 A33 1.89912 -0.00000 -0.00002 0.00002 0.00000 1.89913 A34 1.89491 -0.00000 -0.00001 0.00003 0.00002 1.89493 A35 1.88779 0.00000 -0.00001 0.00001 -0.00000 1.88779 A36 1.97699 0.00000 -0.00002 0.00004 0.00002 1.97701 A37 2.10095 -0.00000 -0.00002 0.00003 0.00001 2.10096 A38 2.20460 -0.00000 0.00003 -0.00006 -0.00003 2.20457 A39 2.08507 0.00000 0.00001 -0.00002 -0.00000 2.08507 A40 2.03271 -0.00000 -0.00002 0.00004 0.00002 2.03273 A41 2.16540 -0.00000 0.00001 -0.00003 -0.00002 2.16539 A42 2.13609 0.00000 0.00001 -0.00001 -0.00000 2.13609 A43 2.06507 -0.00000 -0.00002 0.00003 0.00001 2.06509 A44 2.08199 -0.00000 0.00001 -0.00003 -0.00001 2.08197 A45 1.99633 -0.00000 -0.00004 0.00004 0.00001 1.99634 A46 2.08309 -0.00000 -0.00002 0.00004 0.00002 2.08310 A47 2.20373 0.00001 0.00006 -0.00008 -0.00002 2.20371 A48 2.04275 0.00000 -0.00001 0.00001 0.00000 2.04275 A49 2.11284 0.00000 -0.00001 0.00003 0.00003 2.11287 A50 2.12759 -0.00000 0.00002 -0.00004 -0.00003 2.12756 A51 2.06368 -0.00000 -0.00000 -0.00001 -0.00001 2.06367 A52 2.11852 0.00000 -0.00000 0.00001 0.00000 2.11852 A53 2.10098 -0.00000 0.00001 0.00000 0.00001 2.10099 A54 1.92574 0.00000 -0.00003 0.00005 0.00002 1.92576 A55 2.14704 -0.00000 0.00002 -0.00003 -0.00001 2.14703 A56 2.21039 -0.00000 0.00001 -0.00002 -0.00001 2.21037 A57 1.92679 0.00000 -0.00000 0.00000 0.00000 1.92680 A58 2.10157 -0.00001 -0.00001 -0.00005 -0.00005 2.10152 A59 2.25474 0.00000 0.00000 0.00005 0.00005 2.25479 A60 2.06546 -0.00000 -0.00001 -0.00001 -0.00002 2.06544 A61 2.08194 0.00000 -0.00001 0.00001 0.00000 2.08194 A62 2.13579 -0.00000 0.00001 -0.00000 0.00001 2.13580 A63 2.12122 0.00001 0.00003 -0.00002 0.00001 2.12123 A64 2.09455 -0.00000 0.00000 -0.00001 -0.00001 2.09454 A65 2.06742 -0.00001 -0.00003 0.00003 -0.00000 2.06741 A66 1.99624 0.00000 0.00004 -0.00003 0.00001 1.99625 A67 2.12711 -0.00000 -0.00001 -0.00001 -0.00002 2.12708 A68 2.15984 -0.00000 -0.00003 0.00004 0.00001 2.15985 A69 2.11249 0.00000 0.00001 -0.00001 -0.00000 2.11249 A70 2.10174 0.00000 0.00001 0.00004 0.00005 2.10180 A71 2.06894 -0.00001 -0.00002 -0.00003 -0.00005 2.06889 A72 2.11227 0.00000 0.00001 -0.00000 0.00001 2.11228 A73 2.07942 -0.00000 0.00002 -0.00003 -0.00002 2.07940 A74 2.09149 -0.00000 -0.00003 0.00003 0.00001 2.09150 A75 2.09272 0.00000 0.00002 -0.00003 -0.00001 2.09272 A76 2.09661 -0.00000 -0.00001 -0.00000 -0.00001 2.09661 A77 2.09384 -0.00000 -0.00001 0.00003 0.00002 2.09386 A78 2.09271 -0.00000 0.00001 -0.00002 -0.00001 2.09269 A79 2.09704 -0.00000 -0.00001 0.00001 -0.00000 2.09704 A80 2.09343 0.00000 0.00000 0.00002 0.00002 2.09345 A81 2.08874 -0.00000 -0.00002 0.00004 0.00002 2.08876 A82 2.09660 0.00000 0.00001 -0.00002 -0.00001 2.09659 A83 2.09784 -0.00000 0.00001 -0.00002 -0.00001 2.09783 A84 3.14140 -0.00000 0.00002 -0.00003 -0.00001 3.14140 A85 3.14183 0.00000 -0.00013 0.00022 0.00008 3.14191 D1 0.01059 -0.00000 0.00019 -0.00026 -0.00008 0.01052 D2 3.11594 -0.00000 0.00001 0.00002 0.00003 3.11597 D3 -0.00427 0.00000 -0.00015 0.00021 0.00006 -0.00421 D4 -3.13327 0.00000 0.00015 0.00003 0.00018 -3.13309 D5 -2.77873 0.00000 0.00013 0.00001 0.00014 -2.77859 D6 -0.69899 -0.00000 0.00012 0.00003 0.00015 -0.69884 D7 1.42738 0.00000 0.00003 0.00015 0.00018 1.42755 D8 -3.14155 0.00000 -0.00008 -0.00016 -0.00025 3.14139 D9 -0.00343 0.00000 -0.00009 0.00013 0.00004 -0.00339 D10 -1.00578 -0.00000 -0.00004 -0.00003 -0.00007 -1.00585 D11 1.08767 0.00000 0.00001 -0.00016 -0.00016 1.08751 D12 3.13452 -0.00000 0.00003 -0.00017 -0.00014 3.13437 D13 2.14010 -0.00000 -0.00003 -0.00039 -0.00041 2.13968 D14 -2.04964 -0.00000 0.00002 -0.00053 -0.00050 -2.05014 D15 -0.00279 -0.00000 0.00004 -0.00054 -0.00049 -0.00328 D16 -0.00019 -0.00000 -0.00001 -0.00008 -0.00008 -0.00027 D17 -3.13652 0.00000 -0.00003 0.00010 0.00007 -3.13645 D18 3.13749 -0.00000 -0.00002 0.00026 0.00024 3.13773 D19 0.00117 0.00000 -0.00004 0.00043 0.00039 0.00156 D20 -0.01382 0.00000 -0.00017 0.00023 0.00007 -0.01375 D21 -3.11660 0.00000 0.00003 -0.00007 -0.00005 -3.11665 D22 0.01062 -0.00000 0.00005 -0.00006 -0.00002 0.01061 D23 -3.13989 -0.00000 -0.00006 0.00002 -0.00003 -3.13992 D24 0.00605 0.00000 0.00017 -0.00015 0.00002 0.00607 D25 -3.13862 -0.00000 0.00001 -0.00005 -0.00005 -3.13867 D26 0.00363 0.00000 0.00010 -0.00001 0.00009 0.00372 D27 3.13972 0.00000 0.00012 -0.00019 -0.00007 3.13965 D28 -0.00620 -0.00000 -0.00017 0.00011 -0.00007 -0.00627 D29 3.13854 -0.00000 -0.00001 0.00001 -0.00000 3.13854 D30 -0.92532 0.00000 -0.00005 -0.00014 -0.00019 -0.92551 D31 1.26292 -0.00000 0.00003 -0.00023 -0.00020 1.26272 D32 -2.97913 -0.00000 -0.00003 -0.00014 -0.00017 -2.97930 D33 -2.99243 0.00000 0.00002 -0.00021 -0.00019 -2.99262 D34 -0.80418 0.00000 0.00009 -0.00029 -0.00020 -0.80438 D35 1.23695 0.00000 0.00003 -0.00021 -0.00017 1.23678 D36 1.16204 -0.00000 0.00002 -0.00028 -0.00025 1.16179 D37 -2.93290 -0.00000 0.00010 -0.00036 -0.00026 -2.93316 D38 -0.89177 -0.00000 0.00004 -0.00027 -0.00023 -0.89200 D39 1.14169 0.00000 0.00007 -0.00010 -0.00003 1.14166 D40 -0.94519 0.00000 0.00006 -0.00002 0.00004 -0.94515 D41 -3.04062 0.00000 -0.00001 0.00006 0.00005 -3.04056 D42 -3.09348 -0.00000 0.00008 -0.00013 -0.00005 -3.09353 D43 1.10282 -0.00000 0.00007 -0.00005 0.00002 1.10284 D44 -0.99261 -0.00000 0.00000 0.00003 0.00003 -0.99257 D45 -0.97943 0.00000 0.00013 -0.00014 -0.00001 -0.97945 D46 -3.06631 0.00000 0.00013 -0.00007 0.00006 -3.06626 D47 1.12145 0.00000 0.00005 0.00002 0.00007 1.12152 D48 -3.10506 -0.00000 0.00005 -0.00007 -0.00002 -3.10508 D49 0.04581 -0.00000 -0.00008 0.00011 0.00003 0.04585 D50 1.12416 0.00000 -0.00004 0.00008 0.00003 1.12420 D51 -2.00814 0.00000 -0.00018 0.00027 0.00009 -2.00805 D52 -0.99741 0.00000 -0.00007 0.00005 -0.00001 -0.99742 D53 2.15347 0.00000 -0.00020 0.00024 0.00004 2.15351 D54 1.12855 -0.00000 0.00007 -0.00003 0.00004 1.12858 D55 -0.98104 -0.00000 0.00010 -0.00007 0.00003 -0.98102 D56 -3.06268 -0.00000 0.00007 -0.00002 0.00005 -3.06262 D57 -1.09259 0.00000 0.00000 0.00004 0.00004 -1.09255 D58 3.08101 0.00000 0.00003 -0.00000 0.00003 3.08103 D59 0.99937 0.00000 0.00000 0.00005 0.00005 0.99943 D60 -3.12138 -0.00000 0.00011 -0.00012 -0.00001 -3.12139 D61 1.05222 -0.00000 0.00013 -0.00016 -0.00002 1.05220 D62 -1.02941 -0.00000 0.00011 -0.00010 0.00000 -1.02941 D63 1.92064 -0.00000 0.00016 -0.00014 0.00002 1.92066 D64 -1.26228 0.00000 -0.00005 0.00019 0.00014 -1.26214 D65 -2.15965 -0.00000 0.00023 -0.00023 0.00000 -2.15965 D66 0.94061 -0.00000 0.00002 0.00010 0.00012 0.94073 D67 -0.11525 -0.00000 0.00015 -0.00012 0.00003 -0.11521 D68 2.98502 0.00000 -0.00006 0.00021 0.00015 2.98517 D69 0.00616 -0.00000 -0.00007 0.00009 0.00003 0.00619 D70 -3.13575 -0.00000 -0.00007 0.00009 0.00002 -3.13573 D71 3.13889 -0.00000 0.00006 -0.00008 -0.00003 3.13887 D72 -0.00302 -0.00000 0.00006 -0.00009 -0.00003 -0.00305 D73 3.13585 0.00000 0.00005 -0.00005 -0.00000 3.13585 D74 0.00328 0.00000 0.00004 -0.00005 -0.00001 0.00328 D75 0.00289 0.00000 -0.00008 0.00013 0.00005 0.00294 D76 -3.12968 0.00000 -0.00008 0.00012 0.00004 -3.12964 D77 -3.14055 0.00000 -0.00002 0.00001 -0.00001 -3.14055 D78 0.00151 0.00000 -0.00002 0.00002 0.00000 0.00151 D79 0.00136 -0.00000 -0.00001 0.00001 -0.00000 0.00135 D80 -3.13977 0.00000 -0.00001 0.00002 0.00001 -3.13977 D81 -0.00118 -0.00000 0.00005 -0.00009 -0.00004 -0.00121 D82 -3.14029 -0.00000 0.00001 -0.00002 -0.00000 -3.14030 D83 3.13131 0.00000 0.00006 -0.00009 -0.00003 3.13128 D84 -0.00781 0.00000 0.00002 -0.00001 0.00000 -0.00780 D85 -0.00235 -0.00000 0.00009 -0.00014 -0.00004 -0.00239 D86 3.12522 -0.00000 -0.00024 0.00007 -0.00017 3.12505 D87 -3.13430 -0.00000 0.00021 -0.00023 -0.00002 -3.13432 D88 -0.00673 -0.00000 -0.00012 -0.00003 -0.00015 -0.00688 D89 3.05175 -0.00000 -0.00186 -0.00020 -0.00206 3.04969 D90 -0.09071 -0.00000 -0.00182 -0.00028 -0.00210 -0.09281 D91 -0.09991 -0.00000 -0.00198 -0.00010 -0.00208 -0.10199 D92 3.04081 -0.00000 -0.00194 -0.00018 -0.00212 3.03869 D93 -3.14141 -0.00000 0.00001 -0.00003 -0.00002 -3.14143 D94 0.00059 0.00000 -0.00001 0.00003 0.00002 0.00061 D95 -0.00028 -0.00000 0.00001 -0.00004 -0.00003 -0.00032 D96 -3.14147 0.00000 -0.00001 0.00002 0.00001 -3.14146 D97 3.14134 0.00000 -0.00003 0.00007 0.00004 3.14138 D98 -0.00066 -0.00000 -0.00001 0.00001 -0.00000 -0.00067 D99 -0.00271 0.00000 0.00001 0.00000 0.00001 -0.00270 D100 3.13848 -0.00000 0.00003 -0.00006 -0.00003 3.13844 D101 3.13540 -0.00000 -0.00011 0.00001 -0.00010 3.13531 D102 -0.01187 -0.00000 -0.00026 0.00006 -0.00020 -0.01207 D103 -0.00533 -0.00000 -0.00015 0.00009 -0.00006 -0.00539 D104 3.13058 -0.00000 -0.00030 0.00014 -0.00016 3.13042 D105 -3.13571 0.00000 0.00010 -0.00003 0.00008 -3.13563 D106 0.00390 -0.00000 0.00002 0.00003 0.00004 0.00394 D107 0.00504 0.00000 0.00014 -0.00011 0.00004 0.00508 D108 -3.13854 -0.00000 0.00006 -0.00005 0.00001 -3.13854 D109 0.00219 0.00000 0.00006 -0.00001 0.00005 0.00223 D110 3.14076 0.00000 -0.00003 0.00002 -0.00001 3.14075 D111 -3.13383 0.00000 0.00021 -0.00006 0.00015 -3.13368 D112 0.00475 0.00000 0.00012 -0.00003 0.00009 0.00483 D113 -0.00161 -0.00000 -0.00005 0.00004 -0.00001 -0.00161 D114 3.13941 -0.00000 -0.00008 0.00007 -0.00001 3.13940 D115 -3.14120 0.00000 0.00004 -0.00001 0.00003 -3.14117 D116 -0.00018 0.00000 -0.00000 0.00002 0.00002 -0.00016 D117 0.00136 0.00000 0.00004 -0.00006 -0.00002 0.00135 D118 3.14122 -0.00000 -0.00001 -0.00003 -0.00003 3.14119 D119 -3.13722 0.00000 0.00013 -0.00009 0.00004 -3.13717 D120 0.00264 0.00000 0.00008 -0.00005 0.00003 0.00267 D121 -0.00165 -0.00000 -0.00005 0.00004 -0.00000 -0.00165 D122 -3.14150 0.00000 0.00000 0.00001 0.00001 -3.14149 D123 3.14051 0.00000 -0.00001 0.00001 0.00000 3.14052 D124 0.00066 0.00000 0.00004 -0.00002 0.00002 0.00068 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.007544 0.001800 NO RMS Displacement 0.001171 0.001200 YES Predicted change in Energy=-9.085922D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754485 -1.738428 2.529255 2 9 0 -3.581224 -1.178231 1.732738 3 9 0 -7.059705 -1.177490 -1.416285 4 8 0 -0.920487 0.327211 -1.293277 5 7 0 -2.146696 2.071960 0.750722 6 7 0 1.561876 -1.009032 0.202837 7 7 0 -1.833566 2.817452 -0.344391 8 7 0 -3.461184 3.824678 0.846241 9 7 0 8.728521 0.878193 -1.623067 10 6 0 -1.589900 -0.195020 -0.155910 11 6 0 -0.887791 -1.552170 0.214884 12 6 0 -1.455125 0.814317 1.017748 13 6 0 -3.075243 -0.459476 -0.483422 14 6 0 -0.813109 -2.503748 -0.992567 15 6 0 0.484622 -1.376862 0.825861 16 6 0 -3.992915 -0.934707 0.454696 17 6 0 -3.576500 -0.238827 -1.770923 18 6 0 2.668610 -0.971140 1.031686 19 6 0 -5.326941 -1.184090 0.177773 20 6 0 -4.908921 -0.473075 -2.103253 21 6 0 -3.118413 2.691436 1.444432 22 6 0 2.416808 -1.337918 2.330464 23 6 0 -5.757204 -0.942236 -1.115894 24 6 0 3.973705 -0.569475 0.476519 25 6 0 -2.651321 3.853645 -0.243625 26 6 0 5.103920 -0.409518 1.296928 27 6 0 4.109441 -0.338077 -0.902426 28 6 0 6.327552 -0.038750 0.762991 29 6 0 5.329243 0.033844 -1.448311 30 6 0 6.449826 0.185595 -0.618096 31 6 0 7.708442 0.568334 -1.173315 32 1 0 -1.512999 -2.019509 0.977326 33 1 0 -0.398383 1.035135 1.169600 34 1 0 -1.866819 0.409649 1.939469 35 1 0 -0.180314 -2.087942 -1.775543 36 1 0 -1.807814 -2.685234 -1.403295 37 1 0 -0.394195 -3.462187 -0.679217 38 1 0 -1.099844 1.284015 -1.339279 39 1 0 -2.896580 0.118725 -2.531770 40 1 0 -5.996807 -1.551047 0.943790 41 1 0 -5.279100 -0.297867 -3.105015 42 1 0 -3.532647 2.294758 2.358256 43 1 0 3.098095 -1.406785 3.163237 44 1 0 -2.657871 4.647684 -0.974615 45 1 0 5.032933 -0.569538 2.365184 46 1 0 3.246427 -0.455116 -1.543495 47 1 0 7.188359 0.081003 1.408679 48 1 0 5.418355 0.206680 -2.513545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443718 0.000000 3 F 8.771745 4.692140 0.000000 4 O 4.656624 4.301470 6.322125 0.000000 5 N 5.108727 3.685915 6.276345 2.953924 0.000000 6 N 2.568291 5.368492 8.773916 3.191556 4.852443 7 N 5.975943 4.830555 6.664912 2.816984 1.361279 8 N 7.180010 5.082262 6.564302 4.823375 2.192948 9 N 9.363425 12.923626 15.922835 9.670351 11.195101 10 C 3.884374 2.915316 5.698470 1.419311 2.504236 11 C 2.843954 3.114208 6.394812 2.409915 3.873794 12 C 3.699126 3.000292 6.426751 2.421558 1.459877 13 C 5.037733 2.384113 4.154722 2.432636 2.965380 14 C 3.930177 4.104478 6.399879 2.848909 5.074900 15 C 1.762131 4.170489 7.872982 3.060873 4.338647 16 C 5.242859 1.364619 3.600655 3.753353 3.540649 17 C 6.284725 3.627416 3.624856 2.757345 3.707124 18 C 2.548592 6.292438 10.033706 4.469092 5.703207 19 C 6.543738 2.337837 2.354471 4.885167 4.587383 20 C 7.425322 4.120055 2.365164 4.147786 4.717229 21 C 5.983300 3.907895 6.219814 4.232670 1.345072 22 C 1.721408 6.029856 10.191574 5.200163 5.911720 23 C 7.504874 3.592393 1.357236 5.003679 5.060178 24 C 3.992938 7.682813 11.211089 5.281035 6.671707 25 C 7.110532 5.485482 6.791267 4.066115 2.101850 26 C 4.711922 8.729981 12.486196 6.598894 7.682936 27 C 4.999314 8.172898 11.212426 5.088766 6.905101 28 C 6.088323 10.021111 13.611195 7.542959 8.733163 29 C 6.315884 9.538586 12.448069 6.258532 8.054771 30 C 6.785616 10.392709 13.601564 7.402528 8.906864 31 C 8.209001 11.787798 14.872966 8.633130 10.153155 32 H 2.762060 2.357106 6.099534 3.318705 4.146449 33 H 3.297032 3.917472 7.480356 2.615246 2.075347 34 H 3.439959 2.345908 6.383272 3.369420 2.062700 35 H 4.418970 4.970091 6.948670 2.571653 5.249139 36 H 4.788190 3.905221 5.464048 3.142337 5.233118 37 H 3.819045 4.603383 7.084641 3.874737 5.978525 38 H 5.247786 4.653729 6.448634 0.974556 2.466751 39 H 6.511011 4.509641 4.500677 2.341426 3.892583 40 H 6.937489 2.568360 2.615196 5.856736 5.290256 41 H 8.379998 5.202084 2.606933 4.761369 5.504066 42 H 5.888576 3.529205 6.224452 4.901868 2.134166 43 H 2.450394 6.834608 11.144752 6.246299 6.740158 44 H 8.043861 6.490272 7.314634 4.667604 3.142044 45 H 4.438281 8.658764 12.684676 7.044977 7.818636 46 H 4.944082 7.607457 10.332201 4.247095 6.382423 47 H 6.779436 10.847792 14.579834 8.550705 9.567657 48 H 7.138975 10.046956 12.602457 6.456353 8.447764 6 7 8 9 10 6 N 0.000000 7 N 5.144946 0.000000 8 N 7.000704 2.254162 0.000000 9 N 7.632583 10.814500 12.781555 0.000000 10 C 3.274907 3.028182 4.545764 10.477316 0.000000 11 C 2.509186 4.505649 5.994285 10.087526 1.572356 12 C 3.618146 2.451773 3.621596 10.520676 1.553833 13 C 4.719729 3.507043 4.502325 11.933859 1.543841 14 C 3.050200 5.456797 7.102287 10.142867 2.575582 15 C 1.297666 4.933128 6.528845 8.890691 2.581525 16 C 5.560995 4.402275 4.804975 13.016859 2.587364 17 C 5.558044 3.796532 4.834761 12.356501 2.560618 18 C 1.383216 6.042897 7.785154 6.869517 4.488614 19 C 6.891087 5.337477 5.386617 14.319638 3.880087 20 C 6.890320 4.835180 5.409818 13.712633 3.858154 21 C 6.094271 2.206037 1.326484 12.371226 3.637179 22 C 2.316436 6.518254 7.962795 7.770410 4.852009 23 C 7.437234 5.488662 5.643150 14.608471 4.341235 24 C 2.466785 6.772707 8.644238 5.395579 5.611941 25 C 6.449495 1.323848 1.358133 11.843013 4.186406 26 C 3.755333 7.825342 9.565173 4.829317 6.853027 27 C 2.856898 6.751896 8.814801 4.830584 5.749803 28 C 4.895599 8.717112 10.523895 3.506951 7.972130 29 C 4.243458 7.763566 9.844135 3.506929 7.042530 30 C 5.098344 8.695756 10.659049 2.584977 8.061990 31 C 6.493239 9.838474 11.808596 1.157087 9.384935 32 H 3.328026 5.024529 6.161747 10.956617 2.149162 33 H 2.992636 2.743824 4.155341 9.545888 2.165634 34 H 4.096889 3.318831 3.924229 11.188048 2.198391 35 H 2.848378 5.370692 7.252374 9.390875 2.862394 36 H 4.091959 5.603704 7.083290 11.124777 2.793676 37 H 3.259172 6.451183 8.051822 10.146610 3.518230 38 H 3.836788 1.969665 4.099681 9.840833 1.956543 39 H 5.350490 3.632871 5.046168 11.685269 2.729571 40 H 7.614229 6.170557 5.944520 15.143488 4.740145 41 H 7.631946 5.403514 5.992714 14.134806 4.724192 42 H 6.443216 3.234870 2.152196 12.968956 4.036618 43 H 3.358890 7.380305 8.704068 7.735083 5.870469 44 H 7.154795 2.103903 2.153641 12.011638 5.026193 45 H 4.113045 8.121718 9.683302 5.626672 7.096344 46 H 2.488816 6.160672 8.307799 5.642464 5.038165 47 H 5.856580 9.589397 11.302398 3.492721 8.920872 48 H 4.871254 8.006980 10.159935 3.493003 7.405097 11 12 13 14 15 11 C 0.000000 12 C 2.562561 0.000000 13 C 2.542943 2.549675 0.000000 14 C 1.539160 3.932315 3.091201 0.000000 15 C 1.512463 2.932695 3.902366 2.502131 0.000000 16 C 3.174990 3.133127 1.395719 3.829833 4.514598 17 C 3.591303 3.658692 1.399144 3.656779 4.952890 18 C 3.694963 4.493689 5.962315 4.309160 2.230869 19 C 4.454539 4.437358 2.456092 4.846222 5.850765 20 C 4.765258 4.829775 2.446714 4.704564 6.203777 21 C 4.949309 2.544045 3.694149 6.184119 5.469510 22 C 3.929626 4.620304 6.233157 4.778500 2.449223 23 C 5.084700 5.113295 2.797498 5.186290 6.551313 24 C 4.966717 5.628499 7.114861 5.367794 3.598279 25 C 5.704656 3.501352 4.340533 6.660058 6.191619 26 C 6.194923 6.678082 8.370833 6.681229 4.742949 27 C 5.262578 5.998289 7.197915 5.378638 4.147934 28 C 7.392702 7.833434 9.494373 7.755466 5.994525 29 C 6.628210 7.260733 8.474065 6.661499 5.534646 30 C 7.586455 8.096884 9.547837 7.753904 6.333241 31 C 8.962079 9.425085 10.854502 9.060198 7.743647 32 H 1.091150 2.834705 2.647280 2.145882 2.103908 33 H 2.800920 1.090194 3.483091 4.167812 2.591444 34 H 2.789520 1.087575 2.843602 4.265562 3.156108 35 H 2.179306 4.225012 3.564000 1.089209 2.777603 36 H 2.179169 4.269976 2.721496 1.091363 3.454886 37 H 2.165922 4.721625 4.030214 1.091917 2.717749 38 H 3.241039 2.429489 2.770280 3.814390 3.778708 39 H 3.790941 3.893677 2.135876 3.686104 4.994296 40 H 5.160751 5.121259 3.429869 5.614966 6.484842 41 H 5.646114 5.732095 3.428681 5.410492 7.059498 42 H 5.136941 2.881799 3.983737 6.453646 5.653979 43 H 4.959961 5.501657 7.232262 5.811330 3.506346 44 H 6.556392 4.484508 5.147675 7.385556 7.029376 45 H 6.375291 6.769456 8.594719 7.013692 4.869129 46 H 4.624627 5.502364 6.409936 4.580420 3.753802 47 H 8.325659 8.683340 10.450535 8.744736 6.885138 48 H 7.092627 7.751386 8.758218 6.963544 6.164493 16 17 18 19 20 16 C 0.000000 17 C 2.368761 0.000000 18 C 6.686565 6.884206 0.000000 19 C 1.385101 2.784777 8.043840 0.000000 20 C 2.755952 1.393076 8.215527 2.425564 0.000000 21 C 3.859177 4.374334 6.861083 4.636995 5.079972 22 C 6.690713 7.345007 1.372864 8.038868 8.606515 23 C 2.362102 2.383132 8.695245 1.384627 1.383682 24 C 7.975017 7.884536 1.474048 9.325718 9.250165 25 C 5.021537 4.465078 7.294287 5.719728 5.222592 26 C 9.150824 9.208177 2.513266 10.519284 10.574604 27 C 8.236863 7.735491 2.493501 9.535611 9.098959 28 C 10.363871 10.225018 3.785420 11.725251 11.604409 29 C 9.563585 8.915755 3.773506 10.848124 10.271608 30 C 10.557310 10.101304 4.284555 11.882832 11.474348 31 C 11.909295 11.329544 5.712435 13.221863 12.694375 32 H 2.756795 3.870625 4.311367 3.985394 4.838771 33 H 4.160772 4.513323 3.667507 5.495395 5.773319 34 H 2.920980 4.136489 4.827087 4.197145 5.135872 35 H 4.565068 3.866953 4.152607 5.578546 5.007486 36 H 3.360230 3.041103 5.376395 4.139743 3.873042 37 H 4.541442 4.659285 4.302706 5.500558 5.598698 38 H 4.063364 2.939249 4.990836 5.124582 4.263811 39 H 3.351216 1.081213 6.697564 3.865954 2.140880 40 H 2.152829 3.866455 8.685245 1.081740 3.410277 41 H 3.838148 2.163824 8.985081 3.400643 1.082247 42 H 3.776881 4.844697 7.133124 4.480667 5.427714 43 H 7.605358 8.382140 2.217601 8.941131 9.629124 44 H 5.915096 5.035471 7.997988 6.516250 5.706419 45 H 9.233051 9.557148 2.743998 10.606104 10.900307 46 H 7.525346 6.830142 2.689183 8.774782 8.174555 47 H 11.267769 11.229174 4.655884 12.639158 12.608919 48 H 9.934044 9.036448 4.638644 11.164176 10.357753 21 22 23 24 25 21 C 0.000000 22 C 6.903580 0.000000 23 C 5.169339 8.879664 0.000000 24 C 7.865655 2.539989 9.867387 0.000000 25 C 2.102009 7.698324 5.779952 7.998348 0.000000 26 C 8.788881 3.025011 11.138650 1.405718 8.982852 27 C 8.180927 3.783684 9.887429 1.404798 7.982008 28 C 9.856193 4.408937 12.263272 2.429884 9.837895 29 C 9.316311 4.964187 11.134296 2.430319 8.929253 30 C 10.103685 5.223057 12.269123 2.810603 9.819658 31 C 11.339354 6.626587 13.550231 4.238493 10.907900 32 H 4.998855 4.211762 4.853387 5.697133 6.105771 33 H 3.196471 3.860608 6.152271 4.708533 3.875168 34 H 2.649170 4.642880 5.128151 6.100051 4.152404 35 H 6.468626 4.915982 5.731447 4.963204 6.614764 36 H 6.223810 5.796866 4.326468 6.437087 6.694272 37 H 7.056793 4.633837 5.941608 5.364891 7.668491 38 H 3.715441 5.719126 5.166923 5.698548 3.195393 39 H 4.741122 7.348145 3.363557 7.531549 4.386956 40 H 5.151161 8.529784 2.161101 10.029603 6.466292 41 H 5.856789 9.479090 2.144854 9.925500 5.685757 42 H 1.078896 6.970877 5.243710 8.251672 3.158583 43 H 7.641641 1.078148 9.845968 2.947241 8.504976 44 H 3.144963 8.514890 6.393202 8.561678 1.079299 45 H 8.827580 2.726852 11.343891 2.165415 9.242196 46 H 7.703226 4.058961 9.026932 2.149992 7.418795 47 H 10.632270 5.062679 13.229062 3.409699 10.666875 48 H 9.732215 5.904193 11.321068 3.410266 9.141803 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.385581 2.789844 0.000000 29 C 2.789925 1.387168 2.427292 0.000000 30 C 2.415148 2.415053 1.404523 1.402851 0.000000 31 C 3.720462 3.721260 2.454525 2.453954 1.427891 32 H 6.817465 6.162184 8.089721 7.544286 8.415131 33 H 5.690217 5.147764 6.823252 6.376656 7.128502 34 H 7.048056 6.659665 8.290530 7.962512 8.703903 35 H 6.338794 4.714483 7.279812 5.913060 7.104041 36 H 7.761582 6.385446 8.825013 7.637604 8.777631 37 H 6.591904 5.485674 7.679959 6.750666 7.755686 38 H 6.950132 5.473452 7.831697 6.550419 7.663169 39 H 8.885154 7.207479 9.796166 8.297305 9.540541 40 H 11.164852 10.344856 12.418114 11.683897 12.663889 41 H 11.278150 9.643532 12.236952 10.742051 11.999425 42 H 9.112070 8.715811 10.257371 9.906300 10.628123 43 H 2.915644 4.323721 4.249952 5.321635 5.297947 44 H 9.538375 8.405922 10.282012 9.236119 10.148275 45 H 1.082505 3.403482 2.127157 3.872288 3.387886 46 H 3.394166 1.081416 3.871249 2.141557 3.395385 47 H 2.144291 3.872541 1.082701 3.408948 2.159673 48 H 3.872761 2.146095 3.409188 1.082837 2.158032 31 32 33 34 35 31 C 0.000000 32 H 9.816169 0.000000 33 H 8.451495 3.257329 0.000000 34 H 10.069768 2.636611 1.772072 0.000000 35 H 8.345714 3.059252 4.298259 4.783678 0.000000 36 H 10.059708 2.489470 4.737872 4.555860 1.773156 37 H 9.063220 2.465192 4.862514 4.900740 1.770939 38 H 8.838872 4.055938 2.616957 3.478931 3.522209 39 H 10.701124 4.335908 4.558611 4.597502 3.580414 40 H 14.028819 4.508338 6.171036 4.678943 6.443185 41 H 13.158952 5.814901 6.623490 6.131155 5.565024 42 H 11.908594 4.959723 3.580945 2.550295 6.894526 43 H 6.630390 5.139633 4.707751 5.426547 5.966865 44 H 11.141859 7.040758 4.770057 5.203710 7.221387 45 H 4.579747 6.846736 5.788229 6.981878 6.828551 46 H 4.592827 5.608386 4.781879 6.246931 3.802961 47 H 2.678558 8.961688 7.650240 9.076673 8.315102 48 H 2.677967 8.073771 6.934431 8.540744 6.095493 36 37 38 39 40 36 H 0.000000 37 H 1.768124 0.000000 38 H 4.032401 4.843558 0.000000 39 H 3.212640 4.745188 2.451162 0.000000 40 H 4.933848 6.138067 6.101658 4.947632 0.000000 41 H 4.543699 6.305530 4.804826 2.485671 4.298649 42 H 6.474924 7.226239 4.540032 5.389995 4.781529 43 H 6.823166 5.584373 6.718314 8.408116 9.362906 44 H 7.394460 8.425051 3.724875 4.795120 7.297468 45 H 8.091565 6.862180 7.400653 9.345108 11.164179 46 H 5.526159 4.800373 4.685761 6.248401 9.634574 47 H 9.822952 8.626043 8.814353 10.827491 13.293920 48 H 7.862146 7.114147 6.710177 8.315421 12.056065 41 42 43 44 45 41 H 0.000000 42 H 6.294373 0.000000 43 H 10.521315 7.636501 0.000000 44 H 5.988983 4.172472 9.322529 0.000000 45 H 11.676254 9.031799 2.254211 9.875329 0.000000 46 H 8.668777 8.291038 4.804268 7.824508 4.299124 47 H 13.264784 10.988283 4.692786 11.112286 2.446214 48 H 10.725668 10.402642 6.341351 9.344316 4.955105 46 47 48 46 H 0.000000 47 H 4.953946 0.000000 48 H 2.469058 4.304945 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2700270 0.0614121 0.0587110 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 3072.4073712675 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.05D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.70D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-24775.chk" B after Tr= 0.000029 -0.000037 -0.000021 Rot= 1.000000 -0.000041 -0.000002 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42548268. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2660 184. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2463 893. Error on total polarization charges = 0.02258 SCF Done: E(RB3LYP) = -1795.82581717 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 -0.000004432 -0.000007109 0.000002137 2 9 0.000000096 -0.000002216 0.000006896 3 9 0.000007343 0.000003037 0.000003203 4 8 0.000001901 -0.000007091 0.000009030 5 7 -0.000012854 0.000009139 -0.000006399 6 7 -0.000006960 -0.000013033 0.000008736 7 7 -0.000003579 -0.000001354 0.000003746 8 7 0.000001807 -0.000011399 0.000000274 9 7 -0.000011463 -0.000000408 0.000003334 10 6 0.000007590 0.000001136 -0.000011331 11 6 0.000001957 0.000006632 0.000000815 12 6 0.000009393 0.000000167 -0.000003561 13 6 -0.000005540 -0.000003334 0.000006324 14 6 0.000000508 -0.000003496 0.000000978 15 6 -0.000000196 0.000013656 -0.000014969 16 6 0.000000958 0.000005038 -0.000009438 17 6 -0.000003897 0.000003310 -0.000001652 18 6 0.000005665 0.000007173 0.000003821 19 6 -0.000006761 0.000001051 -0.000004377 20 6 0.000000499 -0.000001326 0.000002432 21 6 0.000006289 0.000005784 0.000005447 22 6 0.000000193 0.000001868 -0.000001276 23 6 -0.000008866 -0.000005518 0.000003281 24 6 0.000003718 -0.000002830 -0.000000161 25 6 0.000008223 -0.000000499 0.000002531 26 6 -0.000001170 -0.000002981 -0.000005066 27 6 -0.000001123 0.000000731 0.000004028 28 6 -0.000004405 0.000000330 -0.000011169 29 6 -0.000003123 0.000000442 0.000003905 30 6 -0.000000141 0.000001017 0.000004704 31 6 0.000017584 -0.000000357 -0.000008418 32 1 0.000001359 -0.000004326 0.000003863 33 1 0.000003311 0.000000477 0.000004013 34 1 -0.000002093 0.000001044 -0.000001944 35 1 -0.000000773 0.000000071 0.000001168 36 1 0.000000450 -0.000000818 -0.000001016 37 1 0.000001068 -0.000001300 -0.000003566 38 1 -0.000001854 0.000006815 -0.000003221 39 1 0.000000132 0.000000986 0.000002953 40 1 0.000000947 -0.000000297 0.000001013 41 1 -0.000000482 0.000000602 0.000001608 42 1 -0.000002260 -0.000003316 0.000002035 43 1 0.000006905 -0.000000464 0.000001223 44 1 -0.000001433 0.000000528 0.000001699 45 1 -0.000005000 0.000000307 -0.000000882 46 1 -0.000001951 0.000001042 -0.000003418 47 1 0.000002096 0.000000847 -0.000001554 48 1 0.000000364 0.000000240 -0.000001783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017584 RMS 0.000005020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012567 RMS 0.000003067 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -6.67D-09 DEPred=-9.09D-09 R= 7.34D-01 Trust test= 7.34D-01 RLast= 4.40D-03 DXMaxT set to 3.17D-01 ITU= 0 0 0 0 1 1 1 -1 1 1 0 1 0 0 0 0 0 0 0 1 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00107 0.00234 0.00254 0.00491 0.00537 Eigenvalues --- 0.00727 0.00893 0.01336 0.01438 0.01484 Eigenvalues --- 0.01652 0.01770 0.01884 0.01937 0.02044 Eigenvalues --- 0.02095 0.02113 0.02131 0.02149 0.02155 Eigenvalues --- 0.02158 0.02163 0.02183 0.02193 0.02225 Eigenvalues --- 0.02239 0.02280 0.02284 0.02305 0.02425 Eigenvalues --- 0.02471 0.02522 0.02871 0.03827 0.04021 Eigenvalues --- 0.04778 0.04892 0.05159 0.05335 0.05466 Eigenvalues --- 0.05593 0.05639 0.05952 0.06287 0.06792 Eigenvalues --- 0.07441 0.08086 0.09061 0.09433 0.12550 Eigenvalues --- 0.13130 0.14750 0.15303 0.15753 0.15973 Eigenvalues --- 0.15984 0.16000 0.16005 0.16011 0.16012 Eigenvalues --- 0.16028 0.16034 0.16149 0.16328 0.17317 Eigenvalues --- 0.17951 0.19133 0.19474 0.20448 0.21932 Eigenvalues --- 0.22395 0.22485 0.22767 0.23703 0.23929 Eigenvalues --- 0.24044 0.24318 0.24742 0.24919 0.24991 Eigenvalues --- 0.25021 0.25075 0.25741 0.25812 0.25973 Eigenvalues --- 0.26823 0.27301 0.27364 0.28733 0.30068 Eigenvalues --- 0.30870 0.31688 0.32995 0.34328 0.34578 Eigenvalues --- 0.34719 0.34797 0.34905 0.35072 0.35320 Eigenvalues --- 0.35432 0.35526 0.35631 0.35655 0.35713 Eigenvalues --- 0.35787 0.35861 0.35882 0.36120 0.36289 Eigenvalues --- 0.36606 0.39787 0.40733 0.41460 0.41602 Eigenvalues --- 0.42131 0.42752 0.43514 0.44191 0.45204 Eigenvalues --- 0.45513 0.45933 0.46386 0.46760 0.47398 Eigenvalues --- 0.47638 0.47908 0.48302 0.49019 0.50087 Eigenvalues --- 0.51044 0.51867 0.53421 0.54227 0.60032 Eigenvalues --- 0.62523 0.64443 1.29168 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-8.75747903D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66469 0.33311 -0.04007 0.04227 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00036552 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32994 0.00001 0.00002 0.00003 0.00005 3.32999 R2 3.25299 0.00001 0.00001 0.00002 0.00002 3.25301 R3 2.57876 0.00001 0.00001 0.00002 0.00003 2.57878 R4 2.56480 -0.00001 -0.00000 -0.00003 -0.00003 2.56477 R5 2.68211 -0.00000 -0.00001 -0.00002 -0.00003 2.68208 R6 1.84164 0.00001 0.00000 0.00001 0.00001 1.84166 R7 2.57244 -0.00001 -0.00001 -0.00001 -0.00002 2.57242 R8 2.75877 0.00000 0.00001 -0.00000 0.00000 2.75877 R9 2.54182 -0.00000 -0.00000 -0.00000 -0.00000 2.54181 R10 2.45223 -0.00001 -0.00001 -0.00003 -0.00004 2.45220 R11 2.61390 0.00000 0.00000 0.00001 0.00001 2.61391 R12 2.50171 -0.00001 -0.00000 -0.00001 -0.00001 2.50170 R13 2.50669 -0.00001 -0.00000 -0.00002 -0.00002 2.50667 R14 2.56650 0.00000 0.00000 0.00000 0.00000 2.56650 R15 2.18658 -0.00001 -0.00000 -0.00001 -0.00001 2.18657 R16 2.97132 0.00000 -0.00000 0.00001 0.00001 2.97133 R17 2.93632 0.00000 -0.00000 -0.00000 -0.00000 2.93632 R18 2.91744 0.00001 0.00001 0.00003 0.00004 2.91748 R19 2.90859 0.00001 0.00000 0.00001 0.00002 2.90861 R20 2.85814 -0.00000 -0.00000 -0.00001 -0.00001 2.85813 R21 2.06198 0.00000 0.00001 0.00000 0.00001 2.06198 R22 2.06017 0.00000 0.00000 0.00000 0.00001 2.06018 R23 2.05522 -0.00000 0.00000 -0.00000 -0.00000 2.05522 R24 2.63753 0.00000 -0.00001 0.00000 -0.00001 2.63752 R25 2.64400 0.00000 0.00000 0.00000 0.00001 2.64401 R26 2.05831 -0.00000 -0.00000 -0.00000 -0.00000 2.05830 R27 2.06238 -0.00000 0.00000 0.00000 0.00000 2.06238 R28 2.06342 0.00000 0.00000 0.00000 0.00000 2.06343 R29 2.61746 0.00001 0.00001 0.00001 0.00001 2.61748 R30 2.63253 0.00000 -0.00000 -0.00000 -0.00001 2.63253 R31 2.04320 -0.00000 -0.00000 -0.00000 -0.00000 2.04319 R32 2.59434 -0.00000 -0.00000 0.00000 0.00000 2.59434 R33 2.78555 -0.00000 -0.00000 -0.00000 -0.00000 2.78554 R34 2.61657 -0.00001 -0.00001 -0.00001 -0.00002 2.61655 R35 2.04419 -0.00000 -0.00000 -0.00000 -0.00000 2.04419 R36 2.61478 0.00000 0.00000 0.00000 0.00001 2.61479 R37 2.04515 -0.00000 -0.00000 -0.00000 -0.00000 2.04515 R38 2.03882 0.00000 0.00000 0.00001 0.00001 2.03883 R39 2.03740 0.00001 0.00000 0.00001 0.00001 2.03742 R40 2.65642 -0.00001 -0.00001 -0.00001 -0.00002 2.65641 R41 2.65468 -0.00000 -0.00001 0.00000 -0.00000 2.65468 R42 2.03958 0.00000 0.00000 -0.00000 -0.00000 2.03958 R43 2.61837 0.00000 0.00000 -0.00000 0.00000 2.61837 R44 2.04564 0.00000 0.00000 -0.00000 0.00000 2.04564 R45 2.62137 0.00000 0.00000 -0.00000 -0.00000 2.62137 R46 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R47 2.65416 -0.00001 -0.00001 -0.00001 -0.00002 2.65415 R48 2.04601 0.00000 0.00000 0.00000 0.00001 2.04601 R49 2.65100 0.00000 -0.00000 -0.00000 -0.00000 2.65100 R50 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R51 2.69832 0.00001 0.00001 0.00001 0.00001 2.69834 A1 1.55931 0.00000 -0.00000 -0.00000 -0.00001 1.55931 A2 1.88838 0.00000 0.00000 0.00002 0.00003 1.88840 A3 2.10593 0.00000 0.00001 0.00000 0.00001 2.10594 A4 1.90589 0.00001 0.00001 0.00001 0.00002 1.90591 A5 2.27136 -0.00001 -0.00001 -0.00001 -0.00003 2.27133 A6 1.96523 0.00001 0.00001 0.00003 0.00003 1.96527 A7 1.79807 -0.00000 0.00000 -0.00001 -0.00001 1.79806 A8 1.79878 0.00000 0.00000 0.00001 0.00001 1.79879 A9 1.87125 -0.00000 0.00001 -0.00000 0.00000 1.87126 A10 1.90219 0.00000 0.00000 0.00000 0.00000 1.90220 A11 1.92496 0.00000 0.00001 0.00001 0.00003 1.92498 A12 1.92178 -0.00001 -0.00001 -0.00002 -0.00003 1.92175 A13 1.90900 0.00001 -0.00000 0.00002 0.00002 1.90901 A14 1.93367 -0.00000 -0.00001 -0.00001 -0.00002 1.93365 A15 1.95012 0.00000 0.00001 0.00001 0.00001 1.95013 A16 1.98275 -0.00000 -0.00000 -0.00002 -0.00002 1.98273 A17 1.85314 0.00000 0.00001 0.00002 0.00004 1.85317 A18 1.92254 0.00000 0.00000 0.00000 0.00000 1.92254 A19 1.88722 -0.00000 -0.00000 0.00000 -0.00000 1.88722 A20 1.86220 -0.00000 -0.00001 -0.00002 -0.00003 1.86217 A21 1.96097 0.00001 0.00001 0.00001 0.00002 1.96098 A22 1.88617 -0.00000 0.00001 0.00001 0.00002 1.88619 A23 1.87154 -0.00001 -0.00002 -0.00003 -0.00004 1.87150 A24 1.89743 0.00000 0.00002 0.00004 0.00005 1.89748 A25 1.94509 -0.00000 -0.00001 -0.00003 -0.00005 1.94504 A26 1.90101 0.00000 -0.00000 0.00000 0.00000 1.90101 A27 2.15114 0.00001 0.00001 0.00003 0.00004 2.15118 A28 2.10934 -0.00000 -0.00000 -0.00001 -0.00001 2.10932 A29 2.02267 -0.00001 -0.00001 -0.00002 -0.00002 2.02265 A30 1.93489 -0.00000 -0.00001 -0.00002 -0.00002 1.93486 A31 1.93245 0.00000 0.00000 0.00001 0.00001 1.93246 A32 1.91363 0.00000 0.00001 0.00002 0.00004 1.91367 A33 1.89913 -0.00000 -0.00000 -0.00001 -0.00001 1.89912 A34 1.89493 -0.00000 -0.00001 -0.00001 -0.00001 1.89491 A35 1.88779 -0.00000 0.00000 -0.00000 -0.00000 1.88778 A36 1.97701 -0.00000 -0.00001 -0.00001 -0.00002 1.97699 A37 2.10096 -0.00000 -0.00000 -0.00001 -0.00001 2.10095 A38 2.20457 0.00000 0.00001 0.00002 0.00003 2.20459 A39 2.08507 0.00000 0.00000 0.00001 0.00001 2.08508 A40 2.03273 -0.00000 -0.00001 -0.00002 -0.00003 2.03270 A41 2.16539 0.00000 0.00001 0.00001 0.00002 2.16540 A42 2.13609 0.00000 -0.00000 0.00001 0.00001 2.13610 A43 2.06509 -0.00000 -0.00000 -0.00002 -0.00002 2.06507 A44 2.08197 0.00000 0.00000 0.00001 0.00001 2.08199 A45 1.99634 -0.00000 -0.00000 -0.00002 -0.00002 1.99632 A46 2.08310 -0.00000 -0.00001 -0.00002 -0.00002 2.08308 A47 2.20371 0.00001 0.00001 0.00003 0.00004 2.20375 A48 2.04275 0.00000 -0.00000 0.00000 0.00000 2.04276 A49 2.11287 -0.00000 -0.00001 -0.00001 -0.00002 2.11285 A50 2.12756 0.00000 0.00001 0.00000 0.00001 2.12757 A51 2.06367 0.00000 0.00000 0.00001 0.00001 2.06368 A52 2.11852 -0.00000 -0.00000 -0.00000 -0.00000 2.11852 A53 2.10099 -0.00000 -0.00000 -0.00001 -0.00001 2.10098 A54 1.92576 -0.00000 -0.00001 -0.00001 -0.00002 1.92575 A55 2.14703 0.00000 0.00000 -0.00000 0.00000 2.14703 A56 2.21037 0.00000 0.00000 0.00001 0.00002 2.21039 A57 1.92680 -0.00000 -0.00000 0.00001 0.00000 1.92680 A58 2.10152 0.00001 0.00002 -0.00000 0.00002 2.10153 A59 2.25479 -0.00000 -0.00002 -0.00000 -0.00002 2.25477 A60 2.06544 0.00000 0.00001 0.00001 0.00001 2.06546 A61 2.08194 0.00000 -0.00000 0.00000 0.00000 2.08195 A62 2.13580 -0.00000 -0.00000 -0.00001 -0.00002 2.13578 A63 2.12123 -0.00000 -0.00000 0.00001 0.00000 2.12123 A64 2.09454 0.00000 0.00000 0.00000 0.00000 2.09455 A65 2.06741 -0.00000 0.00000 -0.00001 -0.00001 2.06740 A66 1.99625 -0.00000 -0.00000 -0.00000 -0.00001 1.99624 A67 2.12708 0.00000 0.00001 0.00001 0.00002 2.12710 A68 2.15985 -0.00000 -0.00000 -0.00001 -0.00001 2.15984 A69 2.11249 0.00000 0.00000 0.00000 0.00000 2.11249 A70 2.10180 -0.00001 -0.00002 -0.00000 -0.00002 2.10177 A71 2.06889 0.00000 0.00002 -0.00000 0.00002 2.06890 A72 2.11228 -0.00000 -0.00000 0.00000 -0.00000 2.11228 A73 2.07940 0.00000 0.00001 0.00000 0.00001 2.07941 A74 2.09150 -0.00000 -0.00000 -0.00001 -0.00001 2.09149 A75 2.09272 0.00000 0.00000 0.00001 0.00001 2.09273 A76 2.09661 0.00000 0.00000 -0.00000 0.00000 2.09661 A77 2.09386 -0.00000 -0.00000 -0.00001 -0.00001 2.09384 A78 2.09269 0.00000 0.00000 0.00001 0.00001 2.09271 A79 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A80 2.09345 -0.00000 -0.00001 -0.00001 -0.00001 2.09344 A81 2.08876 -0.00000 -0.00000 -0.00002 -0.00002 2.08874 A82 2.09659 0.00000 0.00000 0.00001 0.00001 2.09660 A83 2.09783 0.00000 0.00000 0.00001 0.00001 2.09784 A84 3.14140 0.00000 0.00000 0.00000 0.00001 3.14140 A85 3.14191 -0.00000 -0.00002 -0.00006 -0.00008 3.14183 D1 0.01052 0.00000 0.00001 0.00005 0.00006 0.01058 D2 3.11597 0.00000 -0.00001 -0.00001 -0.00002 3.11595 D3 -0.00421 -0.00000 -0.00001 -0.00003 -0.00004 -0.00425 D4 -3.13309 0.00000 -0.00005 0.00002 -0.00003 -3.13312 D5 -2.77859 0.00000 -0.00006 0.00002 -0.00004 -2.77864 D6 -0.69884 -0.00000 -0.00007 -0.00001 -0.00008 -0.69892 D7 1.42755 -0.00000 -0.00007 -0.00001 -0.00008 1.42747 D8 3.14139 0.00000 0.00009 0.00009 0.00019 3.14158 D9 -0.00339 0.00000 -0.00001 -0.00000 -0.00001 -0.00340 D10 -1.00585 -0.00000 0.00003 -0.00007 -0.00004 -1.00589 D11 1.08751 0.00000 0.00006 -0.00001 0.00004 1.08756 D12 3.13437 -0.00000 0.00005 -0.00002 0.00003 3.13441 D13 2.13968 -0.00000 0.00015 0.00005 0.00020 2.13988 D14 -2.05014 0.00000 0.00018 0.00010 0.00029 -2.04985 D15 -0.00328 0.00000 0.00018 0.00010 0.00028 -0.00300 D16 -0.00027 0.00000 0.00003 -0.00001 0.00003 -0.00025 D17 -3.13645 -0.00000 -0.00003 -0.00003 -0.00006 -3.13651 D18 3.13773 -0.00000 -0.00008 -0.00011 -0.00019 3.13754 D19 0.00156 -0.00000 -0.00014 -0.00014 -0.00028 0.00127 D20 -0.01375 -0.00000 -0.00001 -0.00005 -0.00006 -0.01381 D21 -3.11665 -0.00000 0.00002 0.00001 0.00003 -3.11662 D22 0.01061 0.00000 0.00000 0.00002 0.00003 0.01063 D23 -3.13992 -0.00000 0.00001 -0.00003 -0.00002 -3.13994 D24 0.00607 -0.00000 -0.00002 0.00001 -0.00001 0.00606 D25 -3.13867 0.00000 0.00002 0.00000 0.00002 -3.13865 D26 0.00372 -0.00000 -0.00004 0.00001 -0.00003 0.00368 D27 3.13965 0.00000 0.00002 0.00004 0.00006 3.13970 D28 -0.00627 0.00000 0.00004 -0.00001 0.00003 -0.00624 D29 3.13854 -0.00000 0.00000 -0.00001 -0.00001 3.13853 D30 -0.92551 -0.00000 0.00008 0.00003 0.00011 -0.92541 D31 1.26272 0.00000 0.00008 0.00002 0.00010 1.26283 D32 -2.97930 -0.00000 0.00007 0.00001 0.00008 -2.97922 D33 -2.99262 0.00000 0.00008 0.00004 0.00012 -2.99250 D34 -0.80438 0.00000 0.00008 0.00004 0.00011 -0.80427 D35 1.23678 -0.00000 0.00007 0.00002 0.00009 1.23687 D36 1.16179 0.00000 0.00010 0.00005 0.00015 1.16194 D37 -2.93316 0.00000 0.00010 0.00005 0.00015 -2.93302 D38 -0.89200 0.00000 0.00009 0.00003 0.00012 -0.89188 D39 1.14166 0.00000 0.00001 0.00002 0.00003 1.14169 D40 -0.94515 0.00000 -0.00001 -0.00003 -0.00004 -0.94519 D41 -3.04056 0.00000 -0.00001 -0.00003 -0.00005 -3.04061 D42 -3.09353 0.00000 0.00002 -0.00000 0.00002 -3.09351 D43 1.10284 -0.00000 -0.00001 -0.00005 -0.00005 1.10279 D44 -0.99257 -0.00000 -0.00001 -0.00005 -0.00006 -0.99263 D45 -0.97945 0.00000 0.00001 0.00000 0.00001 -0.97944 D46 -3.06626 -0.00000 -0.00002 -0.00004 -0.00006 -3.06632 D47 1.12152 -0.00000 -0.00002 -0.00005 -0.00007 1.12145 D48 -3.10508 0.00000 0.00001 -0.00004 -0.00004 -3.10512 D49 0.04585 -0.00000 -0.00001 -0.00009 -0.00010 0.04575 D50 1.12420 -0.00000 -0.00001 -0.00006 -0.00007 1.12413 D51 -2.00805 -0.00000 -0.00002 -0.00011 -0.00013 -2.00818 D52 -0.99742 0.00000 0.00001 -0.00004 -0.00003 -0.99745 D53 2.15351 0.00000 -0.00000 -0.00008 -0.00009 2.15342 D54 1.12858 -0.00000 -0.00002 -0.00003 -0.00006 1.12853 D55 -0.98102 -0.00000 -0.00002 -0.00002 -0.00004 -0.98106 D56 -3.06262 -0.00000 -0.00003 -0.00004 -0.00007 -3.06269 D57 -1.09255 0.00000 -0.00002 -0.00002 -0.00004 -1.09259 D58 3.08103 0.00000 -0.00002 -0.00001 -0.00002 3.08101 D59 0.99943 -0.00000 -0.00003 -0.00002 -0.00005 0.99938 D60 -3.12139 0.00000 -0.00001 -0.00000 -0.00001 -3.12139 D61 1.05220 0.00000 -0.00000 0.00001 0.00001 1.05221 D62 -1.02941 0.00000 -0.00001 -0.00000 -0.00002 -1.02942 D63 1.92066 -0.00000 -0.00002 0.00007 0.00005 1.92071 D64 -1.26214 -0.00000 -0.00005 0.00001 -0.00004 -1.26219 D65 -2.15965 0.00000 -0.00002 0.00007 0.00005 -2.15960 D66 0.94073 0.00000 -0.00005 0.00001 -0.00004 0.94069 D67 -0.11521 0.00000 -0.00003 0.00007 0.00004 -0.11517 D68 2.98517 -0.00000 -0.00006 0.00000 -0.00006 2.98512 D69 0.00619 -0.00000 -0.00001 -0.00003 -0.00003 0.00615 D70 -3.13573 -0.00000 -0.00001 -0.00002 -0.00003 -3.13576 D71 3.13887 0.00000 0.00001 0.00002 0.00002 3.13889 D72 -0.00305 0.00000 0.00001 0.00002 0.00003 -0.00302 D73 3.13585 -0.00000 -0.00000 0.00001 0.00001 3.13586 D74 0.00328 -0.00000 0.00000 0.00001 0.00001 0.00329 D75 0.00294 -0.00000 -0.00001 -0.00003 -0.00005 0.00289 D76 -3.12964 -0.00000 -0.00001 -0.00003 -0.00005 -3.12968 D77 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D78 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D79 0.00135 0.00000 0.00000 -0.00000 0.00000 0.00135 D80 -3.13977 -0.00000 -0.00000 -0.00000 -0.00001 -3.13977 D81 -0.00121 0.00000 0.00001 0.00002 0.00003 -0.00118 D82 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14029 D83 3.13128 0.00000 0.00001 0.00003 0.00003 3.13131 D84 -0.00780 -0.00000 -0.00000 0.00001 0.00000 -0.00780 D85 -0.00239 0.00000 0.00001 0.00001 0.00002 -0.00237 D86 3.12505 -0.00000 0.00006 -0.00005 0.00001 3.12506 D87 -3.13432 0.00000 0.00000 0.00007 0.00007 -3.13425 D88 -0.00688 0.00000 0.00005 0.00001 0.00006 -0.00682 D89 3.04969 0.00000 0.00067 -0.00001 0.00065 3.05035 D90 -0.09281 0.00000 0.00068 -0.00001 0.00067 -0.09214 D91 -0.10199 -0.00000 0.00067 -0.00007 0.00060 -0.10139 D92 3.03869 -0.00000 0.00068 -0.00006 0.00062 3.03931 D93 -3.14143 0.00000 0.00001 0.00001 0.00002 -3.14141 D94 0.00061 -0.00000 -0.00001 -0.00001 -0.00002 0.00059 D95 -0.00032 0.00000 0.00001 0.00001 0.00003 -0.00029 D96 -3.14146 -0.00000 -0.00000 -0.00001 -0.00001 -3.14147 D97 3.14138 -0.00000 -0.00001 -0.00002 -0.00004 3.14134 D98 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D99 -0.00270 -0.00000 -0.00000 -0.00000 -0.00001 -0.00270 D100 3.13844 0.00000 0.00001 0.00002 0.00003 3.13847 D101 3.13531 -0.00000 0.00003 -0.00002 0.00001 3.13532 D102 -0.01207 -0.00000 0.00006 -0.00004 0.00002 -0.01206 D103 -0.00539 -0.00000 0.00002 -0.00002 -0.00001 -0.00540 D104 3.13042 -0.00000 0.00005 -0.00005 -0.00000 3.13042 D105 -3.13563 0.00000 -0.00002 0.00002 0.00000 -3.13563 D106 0.00394 0.00000 -0.00001 -0.00000 -0.00001 0.00393 D107 0.00508 0.00000 -0.00001 0.00003 0.00002 0.00509 D108 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13853 D109 0.00223 -0.00000 -0.00002 0.00000 -0.00001 0.00222 D110 3.14075 -0.00000 0.00000 -0.00001 -0.00000 3.14075 D111 -3.13368 0.00000 -0.00005 0.00003 -0.00002 -3.13370 D112 0.00483 0.00000 -0.00003 0.00002 -0.00001 0.00483 D113 -0.00161 -0.00000 0.00000 -0.00001 -0.00001 -0.00162 D114 3.13940 -0.00000 0.00000 -0.00002 -0.00002 3.13938 D115 -3.14117 0.00000 -0.00001 0.00002 0.00001 -3.14117 D116 -0.00016 -0.00000 -0.00001 -0.00000 -0.00001 -0.00017 D117 0.00135 0.00000 0.00001 0.00002 0.00002 0.00137 D118 3.14119 0.00000 0.00001 0.00001 0.00002 3.14121 D119 -3.13717 0.00000 -0.00001 0.00002 0.00001 -3.13716 D120 0.00267 0.00000 -0.00001 0.00002 0.00001 0.00268 D121 -0.00165 -0.00000 0.00000 -0.00001 -0.00001 -0.00167 D122 -3.14149 -0.00000 -0.00001 -0.00000 -0.00001 -3.14150 D123 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D124 0.00068 -0.00000 -0.00001 0.00001 0.00000 0.00068 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002333 0.001800 NO RMS Displacement 0.000366 0.001200 YES Predicted change in Energy=-8.499754D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754390 -1.738325 2.529319 2 9 0 -3.581183 -1.178270 1.732772 3 9 0 -7.059861 -1.177489 -1.416015 4 8 0 -0.920547 0.327000 -1.293503 5 7 0 -2.146653 2.071944 0.750433 6 7 0 1.561878 -1.009010 0.202916 7 7 0 -1.833578 2.817388 -0.344715 8 7 0 -3.460895 3.824807 0.846155 9 7 0 8.728501 0.878235 -1.623002 10 6 0 -1.589905 -0.195115 -0.156069 11 6 0 -0.887767 -1.552225 0.214844 12 6 0 -1.455059 0.814318 1.017496 13 6 0 -3.075299 -0.459587 -0.483451 14 6 0 -0.812978 -2.503887 -0.992544 15 6 0 0.484598 -1.376804 0.825878 16 6 0 -3.992930 -0.934758 0.454731 17 6 0 -3.576661 -0.238933 -1.770915 18 6 0 2.668579 -0.971022 1.031812 19 6 0 -5.326992 -1.184112 0.177912 20 6 0 -4.909105 -0.473170 -2.103144 21 6 0 -3.118176 2.691538 1.444304 22 6 0 2.416716 -1.337732 2.330599 23 6 0 -5.757344 -0.942292 -1.115722 24 6 0 3.973677 -0.569395 0.476632 25 6 0 -2.651177 3.853687 -0.243824 26 6 0 5.104055 -0.410086 1.296930 27 6 0 4.109251 -0.337353 -0.902220 28 6 0 6.327686 -0.039333 0.762979 29 6 0 5.329057 0.034548 -1.448112 30 6 0 6.449813 0.185638 -0.618011 31 6 0 7.708442 0.568339 -1.173247 32 1 0 -1.512965 -2.019561 0.977304 33 1 0 -0.398314 1.035139 1.169348 34 1 0 -1.866770 0.409712 1.939235 35 1 0 -0.180194 -2.088064 -1.775518 36 1 0 -1.807653 -2.685475 -1.403303 37 1 0 -0.393988 -3.462280 -0.679154 38 1 0 -1.099937 1.283799 -1.339640 39 1 0 -2.896785 0.118615 -2.531801 40 1 0 -5.996798 -1.551029 0.944001 41 1 0 -5.279356 -0.297960 -3.104879 42 1 0 -3.532361 2.294874 2.358161 43 1 0 3.097976 -1.406513 3.163408 44 1 0 -2.657754 4.647729 -0.974809 45 1 0 5.033182 -0.570615 2.365118 46 1 0 3.246116 -0.453882 -1.543223 47 1 0 7.188624 0.079917 1.408589 48 1 0 5.418046 0.207868 -2.513280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443574 0.000000 3 F 8.771700 4.692127 0.000000 4 O 4.656710 4.301530 6.322158 0.000000 5 N 5.108682 3.686022 6.276299 2.953953 0.000000 6 N 2.568285 5.368443 8.774036 3.191649 4.852345 7 N 5.975967 4.830669 6.664890 2.817065 1.361269 8 N 7.179840 5.082454 6.564521 4.823500 2.192926 9 N 9.363472 12.923574 15.922978 9.670396 11.194959 10 C 3.884395 2.915390 5.698503 1.419296 2.504250 11 C 2.843960 3.114231 6.394910 2.409911 3.873790 12 C 3.699090 3.000405 6.426747 2.421548 1.459879 13 C 5.037705 2.384128 4.154732 2.432665 2.965384 14 C 3.930171 4.104579 6.400172 2.848871 5.074926 15 C 1.762156 4.170425 7.873035 3.060908 4.338552 16 C 5.242775 1.364633 3.600649 3.753384 3.540682 17 C 6.284759 3.627423 3.624849 2.757380 3.707057 18 C 2.548607 6.292362 10.033795 4.469203 5.703094 19 C 6.543659 2.337834 2.354460 4.885210 4.587399 20 C 7.425329 4.120048 2.365156 4.147817 4.717165 21 C 5.983119 3.908070 6.219943 4.232753 1.345070 22 C 1.721421 6.029727 10.191580 5.200266 5.911611 23 C 7.504843 3.592392 1.357220 5.003730 5.060162 24 C 3.992960 7.682742 11.211193 5.281130 6.671587 25 C 7.110472 5.485657 6.791411 4.066255 2.101833 26 C 4.711961 8.730030 12.486385 6.599202 7.683222 27 C 4.999327 8.172705 11.212443 5.088549 6.904513 28 C 6.088362 10.021146 13.611386 7.543222 8.733388 29 C 6.315901 9.538413 12.448106 6.258353 8.054242 30 C 6.785658 10.392656 13.601699 7.402599 8.906740 31 C 8.209051 11.787758 14.873118 8.633201 10.153042 32 H 2.762018 2.357123 6.099600 3.318715 4.146498 33 H 3.297022 3.917561 7.480377 2.615306 2.075366 34 H 3.439876 2.345959 6.383189 3.369388 2.062668 35 H 4.418980 4.970166 6.948972 2.571575 5.249100 36 H 4.788180 3.905386 5.464419 3.142295 5.233214 37 H 3.819044 4.603510 7.084991 3.874705 5.978561 38 H 5.247914 4.653824 6.448602 0.974563 2.466818 39 H 6.511086 4.509645 4.500675 2.341436 3.892461 40 H 6.937352 2.568327 2.615207 5.856768 5.290275 41 H 8.380032 5.202077 2.606921 4.761394 5.503972 42 H 5.888313 3.529338 6.224545 4.901913 2.134168 43 H 2.450421 6.834470 11.144740 6.246411 6.740048 44 H 8.043838 6.490454 7.314806 4.667778 3.142031 45 H 4.438307 8.658891 12.684911 7.045432 7.819230 46 H 4.944096 7.607161 10.332133 4.246554 6.381427 47 H 6.779483 10.847897 14.580081 8.551082 9.568110 48 H 7.138988 10.046714 12.602435 6.455990 8.446968 6 7 8 9 10 6 N 0.000000 7 N 5.144934 0.000000 8 N 7.000556 2.254156 0.000000 9 N 7.632573 10.814428 12.781252 0.000000 10 C 3.274909 3.028224 4.545858 10.477285 0.000000 11 C 2.509180 4.505684 5.994331 10.087489 1.572362 12 C 3.618007 2.451772 3.621570 10.520514 1.553832 13 C 4.719785 3.507091 4.502507 11.933903 1.543865 14 C 3.050200 5.456856 7.102439 10.142783 2.575603 15 C 1.297646 4.933101 6.528712 8.890678 2.581506 16 C 5.561008 4.402330 4.805177 13.016864 2.587407 17 C 5.558202 3.796509 4.834919 12.356656 2.560634 18 C 1.383221 6.042872 7.784914 6.869531 4.488628 19 C 6.891139 5.337516 5.386848 14.319687 3.880138 20 C 6.890476 4.835154 5.410017 13.712810 3.858174 21 C 6.094096 2.206042 1.326475 12.370942 3.637248 22 C 2.316428 6.518230 7.962517 7.770464 4.852020 23 C 7.437355 5.488678 5.643392 14.608606 4.341284 24 C 2.466771 6.772675 8.643981 5.395595 5.611938 25 C 6.449436 1.323843 1.358135 11.842826 4.186502 26 C 3.755342 7.825749 9.565347 4.829326 6.853212 27 C 2.856845 6.751328 8.814051 4.830596 5.749553 28 C 4.895597 8.717458 10.524011 3.506957 7.972275 29 C 4.243412 7.763055 9.843423 3.506939 7.042312 30 C 5.098335 8.695710 10.658773 2.584980 8.061974 31 C 6.493236 9.838437 11.808330 1.157081 9.384923 32 H 3.327995 5.024600 6.161839 10.956571 2.149199 33 H 2.992472 2.743863 4.155250 9.545711 2.165675 34 H 4.096731 3.318800 3.924147 11.187888 2.198356 35 H 2.848398 5.370693 7.252462 9.390796 2.862369 36 H 4.091969 5.603819 7.083575 11.124695 2.793725 37 H 3.259140 6.451241 8.051964 10.146464 3.518268 38 H 3.836887 1.969772 4.099822 9.840883 1.956552 39 H 5.350690 3.632786 5.046253 11.685470 2.729554 40 H 7.614234 6.170596 5.944745 15.143489 4.740185 41 H 7.632141 5.403451 5.992886 14.135044 4.724204 42 H 6.442981 3.234876 2.152199 12.968627 4.036649 43 H 3.358887 7.380278 8.703744 7.735154 5.870490 44 H 7.154791 2.103909 2.153636 12.011497 5.026309 45 H 4.113060 8.122448 9.683818 5.626690 7.096666 46 H 2.488740 6.159621 8.306642 5.642468 5.037684 47 H 5.856593 9.589992 11.302777 3.492718 8.921119 48 H 4.871196 8.006143 10.158919 3.493008 7.404743 11 12 13 14 15 11 C 0.000000 12 C 2.562537 0.000000 13 C 2.542984 2.549677 0.000000 14 C 1.539168 3.932304 3.091348 0.000000 15 C 1.512456 2.932577 3.902370 2.502135 0.000000 16 C 3.175035 3.133171 1.395715 3.829996 4.514578 17 C 3.591396 3.658656 1.399149 3.657023 4.952970 18 C 3.694974 4.493555 5.962359 4.309168 2.230883 19 C 4.454614 4.437396 2.456106 4.846451 5.850775 20 C 4.765353 4.829747 2.446720 4.704838 6.203851 21 C 4.949326 2.544028 3.694275 6.184223 5.469355 22 C 3.929635 4.620195 6.233156 4.778505 2.449242 23 C 5.084801 5.113311 2.797523 5.186569 6.551370 24 C 4.966702 5.628355 7.114905 5.367756 3.598271 25 C 5.704724 3.501341 4.340695 6.660203 6.191558 26 C 6.194943 6.678265 8.371023 6.681090 4.742975 27 C 5.262503 5.997767 7.197782 5.378696 4.147878 28 C 7.392703 7.833558 9.494542 7.755318 5.994536 29 C 6.628135 7.260268 8.473956 6.661515 5.534594 30 C 7.586429 8.096735 9.547888 7.753834 6.333232 31 C 8.962054 9.424947 10.854562 9.060123 7.743643 32 H 1.091155 2.834756 2.647302 2.145892 2.103883 33 H 2.800910 1.090199 3.483131 4.167785 2.591327 34 H 2.789474 1.087574 2.843524 4.265544 3.155968 35 H 2.179295 4.224930 3.564128 1.089207 2.777607 36 H 2.179184 4.270028 2.721696 1.091364 3.454892 37 H 2.165955 4.721630 4.030372 1.091918 2.717765 38 H 3.241060 2.429529 2.770290 3.814365 3.778760 39 H 3.791031 3.893595 2.135866 3.686337 4.994401 40 H 5.160801 5.121294 3.429872 5.615170 6.484813 41 H 5.646219 5.732049 3.428685 5.410786 7.059598 42 H 5.136911 2.881772 3.983807 6.453710 5.653766 43 H 4.959981 5.501560 7.232259 5.811345 3.506376 44 H 6.556490 4.484506 5.147860 7.385738 7.029357 45 H 6.375334 6.769890 8.595007 7.013489 4.869170 46 H 4.624517 5.501515 6.409637 4.580613 3.753720 47 H 8.325684 8.683637 10.450789 8.744547 6.885169 48 H 7.092522 7.750725 8.758002 6.963613 6.164420 16 17 18 19 20 16 C 0.000000 17 C 2.368746 0.000000 18 C 6.686557 6.884349 0.000000 19 C 1.385109 2.784771 8.043861 0.000000 20 C 2.755933 1.393073 8.215662 2.425549 0.000000 21 C 3.859336 4.374415 6.860833 4.637163 5.080079 22 C 6.690652 7.345089 1.372865 8.038822 8.606579 23 C 2.362104 2.383143 8.695338 1.384619 1.383686 24 C 7.975011 7.884686 1.474046 9.325747 9.250315 25 C 5.021701 4.465206 7.294167 5.719900 5.222739 26 C 9.150940 9.208463 2.513260 10.519412 10.574869 27 C 8.236720 7.735474 2.493502 9.535531 9.098979 28 C 10.363972 10.225289 3.785417 11.725371 11.604669 29 C 9.563462 8.915761 3.773505 10.848062 10.271651 30 C 10.557317 10.101466 4.284566 11.882880 11.474522 31 C 11.909313 11.329715 5.712455 13.221923 12.694564 32 H 2.756829 3.870683 4.311347 3.985449 4.838828 33 H 4.160822 4.513347 3.667347 5.495442 5.773339 34 H 2.920943 4.136385 4.826928 4.197102 5.135768 35 H 4.565204 3.867208 4.152636 5.578759 5.007777 36 H 3.360467 3.041397 5.376410 4.140058 3.873381 37 H 4.541636 4.659540 4.302684 5.500831 5.599001 38 H 4.063394 2.939196 4.990963 5.124601 4.263759 39 H 3.351195 1.081212 6.697755 3.865948 2.140886 40 H 2.152826 3.866449 8.685210 1.081739 3.410271 41 H 3.838128 2.163819 8.985260 3.400626 1.082246 42 H 3.776995 4.844730 7.132807 4.480795 5.427775 43 H 7.605290 8.382218 2.217597 8.941070 9.629177 44 H 5.915272 5.035637 7.997920 6.516438 5.706605 45 H 9.233249 9.557520 2.743971 10.606293 10.900640 46 H 7.525082 6.829959 2.689198 8.774607 8.174444 47 H 11.267944 11.229526 4.655882 12.639342 12.609251 48 H 9.933839 9.036342 4.638645 11.164047 10.357706 21 22 23 24 25 21 C 0.000000 22 C 6.903301 0.000000 23 C 5.169494 8.879681 0.000000 24 C 7.865396 2.540013 9.867493 0.000000 25 C 2.102012 7.698183 5.780129 7.998212 0.000000 26 C 8.789020 3.025027 11.138856 1.405710 8.983168 27 C 8.180224 3.783722 9.887428 1.404797 7.981334 28 C 9.856276 4.408964 12.263474 2.429880 9.838152 29 C 9.315654 4.964226 11.134315 2.430316 8.928621 30 C 10.103420 5.223106 12.269255 2.810616 9.819502 31 C 11.339101 6.626644 13.550377 4.238515 10.907752 32 H 4.998925 4.211732 4.853454 5.697096 6.105876 33 H 3.196390 3.860494 6.152315 4.708364 3.875133 34 H 2.649095 4.642734 5.128083 6.099892 4.152349 35 H 6.468663 4.916007 5.731730 4.963182 6.614851 36 H 6.224035 5.796872 4.326829 6.437059 6.694517 37 H 7.056895 4.633829 5.941929 5.364805 7.668624 38 H 3.715557 5.719258 5.166920 5.698660 3.195542 39 H 4.741136 7.348276 3.363570 7.531751 4.387018 40 H 5.151325 8.529675 2.161100 10.029577 6.466456 41 H 5.856866 9.479191 2.144851 9.925700 5.685872 42 H 1.078900 6.970517 5.243820 8.251352 3.158593 43 H 7.641328 1.078155 9.845971 2.947268 8.504804 44 H 3.144961 8.514794 6.393407 8.561597 1.079299 45 H 8.828034 2.726822 11.344155 2.165394 9.242857 46 H 7.702156 4.059013 9.026827 2.150000 7.417659 47 H 10.632589 5.062701 13.229328 3.409697 10.667403 48 H 9.731299 5.904238 11.321015 3.410265 9.140831 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385581 2.789831 0.000000 29 C 2.789907 1.387168 2.427270 0.000000 30 C 2.415150 2.415062 1.404514 1.402850 0.000000 31 C 3.720473 3.721278 2.454531 2.453968 1.427899 32 H 6.817442 6.162122 8.089688 7.544221 8.415091 33 H 5.690431 5.147161 6.823393 6.376132 7.128334 34 H 7.048193 6.659189 8.290617 7.962085 8.703750 35 H 6.338677 4.714549 7.279681 5.913080 7.103980 36 H 7.761466 6.385492 8.824884 7.637614 8.777568 37 H 6.591606 5.485808 7.679662 6.750729 7.755556 38 H 6.950558 5.473126 7.832066 6.550141 7.663251 39 H 8.885501 7.207494 9.796498 8.297344 9.540753 40 H 11.164911 10.344746 12.418168 11.683802 12.663886 41 H 11.278462 9.643609 12.237264 10.742153 11.999657 42 H 9.112119 8.715098 10.257371 9.905631 10.627807 43 H 2.915641 4.323785 4.249973 5.321701 5.298008 44 H 9.538761 8.405276 10.282344 9.235508 10.148169 45 H 1.082505 3.403462 2.127169 3.872271 3.387893 46 H 3.394159 1.081418 3.871238 2.141553 3.395390 47 H 2.144294 3.872530 1.082704 3.408928 2.159659 48 H 3.872745 2.146095 3.409168 1.082839 2.158027 31 32 33 34 35 31 C 0.000000 32 H 9.816132 0.000000 33 H 8.451340 3.257380 0.000000 34 H 10.069627 2.636637 1.772075 0.000000 35 H 8.345645 3.059248 4.298164 4.783599 0.000000 36 H 10.059637 2.489492 4.737905 4.555901 1.773152 37 H 9.063079 2.465239 4.862485 4.900752 1.770930 38 H 8.838954 4.055984 2.617084 3.478949 3.522127 39 H 10.701344 4.335963 4.558605 4.597373 3.580679 40 H 14.028830 4.508369 6.171067 4.678902 6.443374 41 H 13.159201 5.814966 6.623500 6.131038 5.565351 42 H 11.908292 4.959746 3.580847 2.550202 6.894525 43 H 6.630461 5.139617 4.707652 5.426415 5.966900 44 H 11.141761 7.040884 4.770041 5.203663 7.221520 45 H 4.579765 6.846716 5.788736 6.982246 6.828382 46 H 4.592839 5.608321 4.780910 6.246192 3.803172 47 H 2.678553 8.961666 7.650575 9.076922 8.314935 48 H 2.677974 8.073694 6.933698 8.540151 6.095563 36 37 38 39 40 36 H 0.000000 37 H 1.768125 0.000000 38 H 4.032375 4.843539 0.000000 39 H 3.212886 4.745430 2.451033 0.000000 40 H 4.934140 6.138322 6.101681 4.947625 0.000000 41 H 4.544041 6.305861 4.804745 2.485679 4.298643 42 H 6.475114 7.226306 4.540120 5.389971 4.781659 43 H 6.823180 5.584378 6.718459 8.408245 9.362776 44 H 7.394739 8.425219 3.725041 4.795231 7.297647 45 H 8.091394 6.861742 7.401299 9.345546 11.164285 46 H 5.526316 4.800775 4.684993 6.248222 9.634390 47 H 9.822786 8.625650 8.814892 10.827910 13.294027 48 H 7.862201 7.114334 6.709632 8.315330 12.055918 41 42 43 44 45 41 H 0.000000 42 H 6.294409 0.000000 43 H 10.521407 7.636103 0.000000 44 H 5.989144 4.172476 9.322399 0.000000 45 H 11.676628 9.032144 2.254111 9.876069 0.000000 46 H 8.668723 8.290007 4.804355 7.823377 4.299111 47 H 13.265169 10.988505 4.692788 11.112905 2.446235 48 H 10.725682 10.401746 6.341430 9.343330 4.955090 46 47 48 46 H 0.000000 47 H 4.953938 0.000000 48 H 2.469049 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): 0.2700282 0.0614124 0.0587105 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 3072.4014251308 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.05D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.70D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-24775.chk" B after Tr= -0.000021 0.000006 0.000009 Rot= 1.000000 0.000012 0.000001 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42548268. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2558 1596. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2380 1762. Error on total polarization charges = 0.02258 SCF Done: E(RB3LYP) = -1795.82581717 A.U. after 8 cycles NFock= 8 Conv=0.55D-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 -0.000000396 0.000000019 -0.000000389 2 9 0.000001093 0.000000418 -0.000000267 3 9 -0.000001235 0.000000084 0.000000975 4 8 0.000001009 0.000001120 -0.000000055 5 7 -0.000001593 -0.000000982 -0.000000273 6 7 0.000001507 -0.000000026 -0.000001711 7 7 -0.000000133 -0.000000050 0.000001569 8 7 -0.000002316 -0.000000287 -0.000000858 9 7 0.000000459 0.000000122 -0.000001767 10 6 0.000000383 -0.000001698 0.000000202 11 6 -0.000001204 0.000001371 -0.000000773 12 6 -0.000001056 -0.000001332 0.000000225 13 6 -0.000000822 0.000000528 0.000002064 14 6 -0.000000227 0.000000643 0.000000296 15 6 0.000000970 -0.000001010 -0.000000086 16 6 0.000000467 -0.000000211 0.000001192 17 6 0.000000438 0.000000515 0.000001293 18 6 -0.000001379 -0.000000092 -0.000000142 19 6 0.000000407 0.000000140 0.000000852 20 6 -0.000001428 0.000000411 0.000000527 21 6 0.000003506 -0.000000498 0.000003334 22 6 0.000001727 -0.000001025 -0.000000690 23 6 0.000001103 0.000000441 0.000000565 24 6 0.000000423 0.000000517 -0.000000699 25 6 0.000001106 0.000001842 0.000001221 26 6 0.000000029 -0.000000795 -0.000000373 27 6 -0.000000865 -0.000000859 -0.000000014 28 6 0.000001608 0.000000414 -0.000002275 29 6 -0.000000825 0.000000144 -0.000002040 30 6 -0.000000049 -0.000000177 0.000000128 31 6 -0.000000936 0.000000294 -0.000000991 32 1 -0.000000428 -0.000000106 -0.000000206 33 1 0.000000028 -0.000000333 0.000000192 34 1 0.000000414 -0.000000563 0.000001230 35 1 -0.000000154 0.000000170 -0.000000755 36 1 -0.000000198 0.000000342 0.000000145 37 1 0.000000008 0.000000364 -0.000000404 38 1 -0.000000496 -0.000000621 0.000000387 39 1 -0.000000850 0.000000106 0.000000165 40 1 0.000000317 -0.000000182 0.000000884 41 1 -0.000000249 0.000000656 0.000000892 42 1 0.000000600 -0.000000517 0.000000899 43 1 0.000001462 -0.000000309 -0.000001016 44 1 -0.000000353 0.000000205 0.000001274 45 1 -0.000001030 -0.000000304 -0.000001212 46 1 -0.000000376 0.000000921 -0.000001341 47 1 0.000000212 -0.000000265 -0.000001375 48 1 -0.000000676 0.000000457 -0.000000798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003506 RMS 0.000000952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001999 RMS 0.000000554 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -4.84D-09 DEPred=-8.50D-09 R= 5.69D-01 Trust test= 5.69D-01 RLast= 1.52D-03 DXMaxT set to 3.17D-01 ITU= 0 0 0 0 0 1 1 1 -1 1 1 0 1 0 0 0 0 0 0 0 ITU= 1 1 1 0 1 1 -1 0 Eigenvalues --- 0.00104 0.00244 0.00302 0.00498 0.00548 Eigenvalues --- 0.00736 0.00893 0.01353 0.01440 0.01492 Eigenvalues --- 0.01660 0.01775 0.01882 0.01961 0.02045 Eigenvalues --- 0.02102 0.02114 0.02138 0.02152 0.02155 Eigenvalues --- 0.02158 0.02162 0.02184 0.02194 0.02226 Eigenvalues --- 0.02239 0.02280 0.02284 0.02305 0.02429 Eigenvalues --- 0.02471 0.02533 0.02889 0.03837 0.04058 Eigenvalues --- 0.04783 0.04920 0.05285 0.05455 0.05506 Eigenvalues --- 0.05623 0.05651 0.05887 0.06244 0.06878 Eigenvalues --- 0.07334 0.08091 0.09050 0.09438 0.12498 Eigenvalues --- 0.13669 0.14764 0.15459 0.15724 0.15940 Eigenvalues --- 0.15991 0.16002 0.16004 0.16011 0.16018 Eigenvalues --- 0.16029 0.16052 0.16164 0.16325 0.17351 Eigenvalues --- 0.17918 0.19142 0.19266 0.20698 0.21952 Eigenvalues --- 0.22422 0.22549 0.22778 0.23825 0.23971 Eigenvalues --- 0.24168 0.24270 0.24768 0.24960 0.25002 Eigenvalues --- 0.25042 0.25279 0.25721 0.25864 0.26495 Eigenvalues --- 0.26946 0.27301 0.27970 0.28842 0.30703 Eigenvalues --- 0.30836 0.31773 0.32693 0.34285 0.34578 Eigenvalues --- 0.34713 0.34877 0.34939 0.35089 0.35399 Eigenvalues --- 0.35417 0.35617 0.35638 0.35653 0.35714 Eigenvalues --- 0.35789 0.35858 0.35968 0.36133 0.36288 Eigenvalues --- 0.36597 0.39994 0.40942 0.41365 0.41630 Eigenvalues --- 0.42122 0.42790 0.43830 0.44260 0.45190 Eigenvalues --- 0.45584 0.46114 0.46450 0.46848 0.47428 Eigenvalues --- 0.47694 0.48007 0.48551 0.49018 0.50113 Eigenvalues --- 0.51031 0.51812 0.53487 0.54238 0.59795 Eigenvalues --- 0.62414 0.64432 1.29201 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-3.51729639D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.81683 0.08808 0.03393 0.00183 0.03636 RFO-DIIS coefs: 0.02298 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008961 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32999 0.00000 -0.00000 0.00000 -0.00000 3.32999 R2 3.25301 0.00000 0.00000 0.00000 0.00000 3.25302 R3 2.57878 -0.00000 -0.00000 -0.00000 -0.00000 2.57878 R4 2.56477 0.00000 0.00001 -0.00000 0.00000 2.56478 R5 2.68208 0.00000 0.00000 0.00000 0.00000 2.68208 R6 1.84166 -0.00000 -0.00000 -0.00000 -0.00000 1.84165 R7 2.57242 0.00000 -0.00000 0.00000 -0.00000 2.57242 R8 2.75877 0.00000 0.00000 -0.00000 0.00000 2.75877 R9 2.54181 -0.00000 -0.00000 -0.00000 -0.00000 2.54181 R10 2.45220 0.00000 0.00000 -0.00000 0.00000 2.45220 R11 2.61391 -0.00000 -0.00000 0.00000 -0.00000 2.61391 R12 2.50170 0.00000 0.00000 -0.00000 0.00000 2.50170 R13 2.50667 0.00000 0.00000 0.00000 0.00000 2.50668 R14 2.56650 0.00000 -0.00000 0.00000 0.00000 2.56650 R15 2.18657 0.00000 0.00000 0.00000 0.00000 2.18657 R16 2.97133 -0.00000 -0.00001 0.00000 -0.00001 2.97132 R17 2.93632 -0.00000 -0.00000 -0.00000 -0.00000 2.93631 R18 2.91748 -0.00000 -0.00001 0.00000 -0.00000 2.91748 R19 2.90861 -0.00000 -0.00000 -0.00000 -0.00000 2.90860 R20 2.85813 0.00000 0.00000 -0.00000 0.00000 2.85813 R21 2.06198 0.00000 0.00000 0.00000 0.00000 2.06199 R22 2.06018 -0.00000 -0.00000 0.00000 -0.00000 2.06018 R23 2.05522 0.00000 0.00000 0.00000 0.00000 2.05522 R24 2.63752 -0.00000 -0.00000 -0.00000 -0.00000 2.63752 R25 2.64401 -0.00000 -0.00000 0.00000 0.00000 2.64401 R26 2.05830 0.00000 0.00000 0.00000 0.00000 2.05830 R27 2.06238 -0.00000 -0.00000 -0.00000 -0.00000 2.06238 R28 2.06343 -0.00000 -0.00000 -0.00000 -0.00000 2.06343 R29 2.61748 -0.00000 0.00000 -0.00000 0.00000 2.61748 R30 2.63253 0.00000 -0.00000 0.00000 0.00000 2.63253 R31 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R32 2.59434 -0.00000 -0.00000 -0.00000 -0.00000 2.59434 R33 2.78554 -0.00000 0.00000 -0.00000 -0.00000 2.78554 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 2.61479 -0.00000 -0.00000 -0.00000 -0.00000 2.61479 R37 2.04515 -0.00000 -0.00000 0.00000 -0.00000 2.04515 R38 2.03883 -0.00000 -0.00000 0.00000 -0.00000 2.03883 R39 2.03742 0.00000 -0.00000 0.00000 0.00000 2.03742 R40 2.65641 -0.00000 -0.00000 -0.00000 -0.00000 2.65641 R41 2.65468 -0.00000 -0.00000 0.00000 -0.00000 2.65468 R42 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R43 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R44 2.04564 -0.00000 -0.00000 0.00000 -0.00000 2.04564 R45 2.62137 0.00000 0.00000 -0.00000 0.00000 2.62137 R46 2.04358 0.00000 0.00000 0.00000 0.00000 2.04359 R47 2.65415 -0.00000 -0.00000 -0.00000 -0.00000 2.65415 R48 2.04601 -0.00000 -0.00000 0.00000 -0.00000 2.04601 R49 2.65100 0.00000 0.00000 0.00000 0.00000 2.65101 R50 2.04627 -0.00000 -0.00000 -0.00000 -0.00000 2.04627 R51 2.69834 -0.00000 0.00000 -0.00000 0.00000 2.69834 A1 1.55931 -0.00000 -0.00000 0.00000 0.00000 1.55931 A2 1.88840 -0.00000 -0.00001 0.00000 -0.00001 1.88840 A3 2.10594 0.00000 0.00001 -0.00000 0.00000 2.10594 A4 1.90591 -0.00000 -0.00000 0.00000 0.00000 1.90591 A5 2.27133 -0.00000 -0.00000 -0.00000 -0.00000 2.27132 A6 1.96527 -0.00000 -0.00000 -0.00000 -0.00001 1.96526 A7 1.79806 0.00000 0.00000 -0.00000 0.00000 1.79806 A8 1.79879 -0.00000 -0.00000 0.00000 0.00000 1.79879 A9 1.87126 -0.00000 -0.00000 0.00000 0.00000 1.87126 A10 1.90220 0.00000 -0.00000 -0.00000 -0.00000 1.90220 A11 1.92498 0.00000 -0.00000 0.00001 0.00001 1.92499 A12 1.92175 0.00000 0.00001 -0.00001 -0.00000 1.92175 A13 1.90901 0.00000 -0.00000 0.00000 -0.00000 1.90901 A14 1.93365 -0.00000 -0.00000 -0.00001 -0.00001 1.93364 A15 1.95013 0.00000 -0.00000 0.00000 0.00000 1.95014 A16 1.98273 0.00000 0.00000 -0.00000 0.00000 1.98273 A17 1.85317 -0.00000 -0.00000 -0.00000 -0.00000 1.85317 A18 1.92254 -0.00000 -0.00000 -0.00000 -0.00000 1.92254 A19 1.88722 0.00000 -0.00000 -0.00000 -0.00000 1.88722 A20 1.86217 0.00000 0.00000 0.00000 0.00000 1.86218 A21 1.96098 -0.00000 -0.00000 -0.00000 -0.00000 1.96098 A22 1.88619 0.00000 -0.00000 0.00000 0.00000 1.88619 A23 1.87150 -0.00000 0.00000 -0.00000 0.00000 1.87150 A24 1.89748 -0.00000 -0.00000 -0.00000 -0.00000 1.89748 A25 1.94504 0.00000 0.00001 0.00000 0.00001 1.94505 A26 1.90101 -0.00000 -0.00000 -0.00000 -0.00000 1.90101 A27 2.15118 -0.00000 -0.00000 -0.00000 -0.00001 2.15117 A28 2.10932 0.00000 0.00000 0.00000 0.00000 2.10933 A29 2.02265 0.00000 0.00000 -0.00000 0.00000 2.02265 A30 1.93486 0.00000 0.00000 0.00000 0.00001 1.93487 A31 1.93246 -0.00000 -0.00000 -0.00000 -0.00000 1.93246 A32 1.91367 -0.00000 -0.00000 -0.00000 -0.00000 1.91366 A33 1.89912 -0.00000 0.00000 0.00000 0.00000 1.89912 A34 1.89491 -0.00000 -0.00000 -0.00000 -0.00000 1.89491 A35 1.88778 0.00000 0.00000 -0.00000 0.00000 1.88778 A36 1.97699 0.00000 0.00000 -0.00000 0.00000 1.97700 A37 2.10095 -0.00000 0.00000 0.00000 0.00000 2.10095 A38 2.20459 -0.00000 -0.00000 -0.00000 -0.00000 2.20459 A39 2.08508 -0.00000 -0.00000 -0.00000 -0.00000 2.08507 A40 2.03270 0.00000 0.00000 0.00000 0.00001 2.03271 A41 2.16540 -0.00000 -0.00000 0.00000 -0.00000 2.16540 A42 2.13610 -0.00000 -0.00000 0.00000 -0.00000 2.13610 A43 2.06507 0.00000 0.00000 0.00000 0.00001 2.06507 A44 2.08199 -0.00000 -0.00000 -0.00000 -0.00000 2.08198 A45 1.99632 0.00000 0.00001 0.00000 0.00001 1.99633 A46 2.08308 0.00000 -0.00000 0.00000 0.00000 2.08308 A47 2.20375 -0.00000 -0.00000 -0.00000 -0.00001 2.20374 A48 2.04276 0.00000 -0.00000 0.00000 -0.00000 2.04276 A49 2.11285 -0.00000 -0.00000 0.00000 -0.00000 2.11285 A50 2.12757 0.00000 0.00000 -0.00000 0.00000 2.12757 A51 2.06368 -0.00000 -0.00000 -0.00000 -0.00000 2.06368 A52 2.11852 -0.00000 -0.00000 -0.00000 -0.00000 2.11852 A53 2.10098 0.00000 0.00000 0.00000 0.00000 2.10099 A54 1.92575 0.00000 0.00000 -0.00000 -0.00000 1.92575 A55 2.14703 -0.00000 -0.00000 0.00000 -0.00000 2.14703 A56 2.21039 0.00000 -0.00000 0.00000 0.00000 2.21039 A57 1.92680 -0.00000 -0.00000 -0.00000 -0.00000 1.92680 A58 2.10153 0.00000 0.00001 0.00000 0.00001 2.10154 A59 2.25477 -0.00000 -0.00001 0.00000 -0.00001 2.25476 A60 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 A61 2.08195 0.00000 -0.00000 0.00000 -0.00000 2.08195 A62 2.13578 0.00000 0.00000 -0.00000 0.00000 2.13578 A63 2.12123 -0.00000 -0.00000 -0.00000 -0.00001 2.12123 A64 2.09455 0.00000 -0.00000 0.00000 0.00000 2.09455 A65 2.06740 0.00000 0.00000 0.00000 0.00000 2.06741 A66 1.99624 -0.00000 0.00000 -0.00000 -0.00000 1.99624 A67 2.12710 0.00000 0.00000 0.00000 0.00000 2.12710 A68 2.15984 0.00000 -0.00000 0.00000 0.00000 2.15984 A69 2.11249 -0.00000 -0.00000 -0.00000 -0.00000 2.11249 A70 2.10177 -0.00000 -0.00001 -0.00000 -0.00001 2.10176 A71 2.06890 0.00000 0.00001 0.00000 0.00001 2.06892 A72 2.11228 -0.00000 -0.00000 -0.00000 -0.00000 2.11228 A73 2.07941 0.00000 0.00001 0.00000 0.00001 2.07942 A74 2.09149 -0.00000 -0.00000 -0.00000 -0.00000 2.09149 A75 2.09273 -0.00000 -0.00000 -0.00000 -0.00000 2.09273 A76 2.09661 0.00000 0.00000 -0.00000 0.00000 2.09661 A77 2.09384 0.00000 -0.00000 0.00000 0.00000 2.09384 A78 2.09271 -0.00000 -0.00000 -0.00000 -0.00000 2.09271 A79 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A80 2.09344 0.00000 -0.00000 0.00000 0.00000 2.09344 A81 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A82 2.09660 -0.00000 -0.00000 -0.00000 -0.00000 2.09660 A83 2.09784 0.00000 -0.00000 0.00000 -0.00000 2.09784 A84 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 A85 3.14183 0.00000 0.00001 -0.00000 0.00001 3.14185 D1 0.01058 -0.00000 -0.00000 0.00000 0.00000 0.01058 D2 3.11595 0.00000 0.00000 0.00001 0.00001 3.11596 D3 -0.00425 0.00000 0.00000 0.00001 0.00001 -0.00424 D4 -3.13312 -0.00000 0.00000 0.00000 0.00001 -3.13311 D5 -2.77864 -0.00000 -0.00006 -0.00000 -0.00006 -2.77869 D6 -0.69892 0.00000 -0.00005 -0.00001 -0.00006 -0.69897 D7 1.42747 -0.00000 -0.00005 -0.00001 -0.00006 1.42741 D8 3.14158 -0.00000 0.00001 -0.00000 0.00001 3.14159 D9 -0.00340 -0.00000 -0.00001 -0.00000 -0.00001 -0.00341 D10 -1.00589 0.00000 0.00004 -0.00001 0.00003 -1.00586 D11 1.08756 -0.00000 0.00003 -0.00001 0.00003 1.08759 D12 3.13441 -0.00000 0.00003 -0.00000 0.00003 3.13444 D13 2.13988 0.00000 0.00006 -0.00001 0.00006 2.13994 D14 -2.04985 0.00000 0.00006 -0.00001 0.00005 -2.04980 D15 -0.00300 0.00000 0.00006 -0.00001 0.00005 -0.00295 D16 -0.00025 0.00000 0.00001 0.00001 0.00002 -0.00022 D17 -3.13651 0.00000 -0.00000 -0.00000 -0.00000 -3.13651 D18 3.13754 0.00000 -0.00001 0.00001 0.00000 3.13754 D19 0.00127 -0.00000 -0.00002 0.00000 -0.00002 0.00125 D20 -0.01381 -0.00000 0.00000 -0.00002 -0.00001 -0.01382 D21 -3.11662 -0.00000 -0.00000 -0.00002 -0.00002 -3.11664 D22 0.01063 0.00000 -0.00000 0.00002 0.00002 0.01065 D23 -3.13994 0.00000 -0.00000 0.00001 0.00000 -3.13994 D24 0.00606 -0.00000 0.00000 -0.00001 -0.00000 0.00605 D25 -3.13865 0.00000 0.00000 0.00001 0.00001 -3.13864 D26 0.00368 -0.00000 -0.00001 -0.00002 -0.00003 0.00366 D27 3.13970 -0.00000 0.00000 -0.00000 0.00000 3.13971 D28 -0.00624 0.00000 0.00000 0.00001 0.00002 -0.00622 D29 3.13853 0.00000 0.00000 0.00000 0.00000 3.13854 D30 -0.92541 -0.00000 0.00000 -0.00001 -0.00001 -0.92541 D31 1.26283 -0.00000 0.00000 -0.00001 -0.00001 1.26282 D32 -2.97922 -0.00000 0.00001 -0.00001 -0.00000 -2.97923 D33 -2.99250 -0.00000 0.00000 -0.00000 -0.00000 -2.99251 D34 -0.80427 -0.00000 -0.00000 -0.00000 -0.00001 -0.80427 D35 1.23687 -0.00000 0.00000 -0.00001 -0.00000 1.23687 D36 1.16194 0.00000 -0.00000 0.00001 0.00001 1.16194 D37 -2.93302 0.00000 -0.00000 0.00001 0.00000 -2.93301 D38 -0.89188 0.00000 0.00000 0.00001 0.00001 -0.89187 D39 1.14169 0.00000 0.00002 0.00001 0.00003 1.14172 D40 -0.94519 0.00000 0.00002 0.00001 0.00003 -0.94515 D41 -3.04061 0.00000 0.00002 0.00001 0.00003 -3.04058 D42 -3.09351 0.00000 0.00002 0.00002 0.00003 -3.09348 D43 1.10279 0.00000 0.00002 0.00001 0.00004 1.10283 D44 -0.99263 0.00000 0.00002 0.00001 0.00004 -0.99260 D45 -0.97944 -0.00000 0.00002 0.00001 0.00003 -0.97941 D46 -3.06632 -0.00000 0.00002 0.00001 0.00003 -3.06629 D47 1.12145 -0.00000 0.00002 0.00001 0.00003 1.12148 D48 -3.10512 0.00000 0.00002 0.00001 0.00003 -3.10509 D49 0.04575 0.00000 0.00003 0.00000 0.00003 0.04578 D50 1.12413 0.00000 0.00002 -0.00000 0.00002 1.12415 D51 -2.00818 0.00000 0.00004 -0.00001 0.00003 -2.00816 D52 -0.99745 0.00000 0.00002 0.00001 0.00002 -0.99742 D53 2.15342 0.00000 0.00003 0.00000 0.00003 2.15345 D54 1.12853 0.00000 -0.00001 -0.00001 -0.00002 1.12851 D55 -0.98106 -0.00000 -0.00001 -0.00001 -0.00003 -0.98108 D56 -3.06269 0.00000 -0.00001 -0.00001 -0.00002 -3.06271 D57 -1.09259 0.00000 -0.00001 -0.00001 -0.00002 -1.09261 D58 3.08101 -0.00000 -0.00001 -0.00001 -0.00003 3.08098 D59 0.99938 0.00000 -0.00001 -0.00001 -0.00002 0.99936 D60 -3.12139 -0.00000 -0.00002 -0.00001 -0.00002 -3.12142 D61 1.05221 -0.00000 -0.00002 -0.00001 -0.00003 1.05218 D62 -1.02942 -0.00000 -0.00002 -0.00001 -0.00003 -1.02945 D63 1.92071 -0.00000 -0.00004 0.00000 -0.00004 1.92067 D64 -1.26219 -0.00000 -0.00004 0.00001 -0.00003 -1.26221 D65 -2.15960 -0.00000 -0.00004 0.00001 -0.00004 -2.15964 D66 0.94069 0.00000 -0.00004 0.00002 -0.00002 0.94067 D67 -0.11517 -0.00000 -0.00004 0.00001 -0.00004 -0.11521 D68 2.98512 0.00000 -0.00004 0.00001 -0.00002 2.98509 D69 0.00615 0.00000 0.00001 -0.00000 0.00000 0.00616 D70 -3.13576 0.00000 0.00001 -0.00000 0.00001 -3.13575 D71 3.13889 0.00000 -0.00001 0.00000 -0.00000 3.13889 D72 -0.00302 0.00000 -0.00001 0.00001 -0.00000 -0.00302 D73 3.13586 -0.00000 -0.00000 0.00000 -0.00000 3.13586 D74 0.00329 0.00000 -0.00000 0.00000 0.00000 0.00329 D75 0.00289 -0.00000 0.00001 -0.00001 0.00000 0.00290 D76 -3.12968 0.00000 0.00001 -0.00000 0.00001 -3.12967 D77 -3.14055 -0.00000 0.00000 -0.00000 0.00000 -3.14055 D78 0.00151 -0.00000 -0.00000 -0.00000 -0.00000 0.00151 D79 0.00135 -0.00000 0.00000 -0.00000 0.00000 0.00135 D80 -3.13977 -0.00000 -0.00000 -0.00000 -0.00000 -3.13978 D81 -0.00118 -0.00000 -0.00001 0.00000 -0.00000 -0.00118 D82 -3.14029 0.00000 -0.00000 0.00000 -0.00000 -3.14029 D83 3.13131 -0.00000 -0.00001 -0.00000 -0.00001 3.13130 D84 -0.00780 -0.00000 -0.00000 -0.00000 -0.00001 -0.00781 D85 -0.00237 -0.00000 0.00000 -0.00002 -0.00002 -0.00239 D86 3.12506 -0.00000 -0.00000 -0.00001 -0.00001 3.12504 D87 -3.13425 -0.00000 0.00000 -0.00000 -0.00000 -3.13426 D88 -0.00682 0.00000 -0.00000 0.00000 0.00000 -0.00682 D89 3.05035 0.00000 -0.00010 0.00001 -0.00009 3.05026 D90 -0.09214 -0.00000 -0.00011 0.00001 -0.00010 -0.09224 D91 -0.10139 -0.00000 -0.00010 -0.00001 -0.00011 -0.10150 D92 3.03931 -0.00000 -0.00011 -0.00001 -0.00012 3.03919 D93 -3.14141 0.00000 -0.00000 0.00000 0.00000 -3.14141 D94 0.00059 -0.00000 0.00000 -0.00000 -0.00000 0.00059 D95 -0.00029 -0.00000 -0.00000 0.00000 0.00000 -0.00029 D96 -3.14147 -0.00000 0.00000 -0.00000 0.00000 -3.14147 D97 3.14134 0.00000 0.00001 -0.00000 0.00000 3.14135 D98 -0.00067 0.00000 -0.00000 0.00000 0.00000 -0.00066 D99 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D100 3.13847 -0.00000 -0.00000 0.00000 -0.00000 3.13847 D101 3.13532 -0.00000 -0.00001 -0.00000 -0.00002 3.13530 D102 -0.01206 -0.00000 -0.00002 -0.00001 -0.00003 -0.01209 D103 -0.00540 -0.00000 -0.00001 -0.00001 -0.00001 -0.00541 D104 3.13042 -0.00000 -0.00001 -0.00001 -0.00002 3.13039 D105 -3.13563 0.00000 0.00001 0.00000 0.00002 -3.13561 D106 0.00393 0.00000 0.00002 0.00001 0.00003 0.00395 D107 0.00509 0.00000 0.00001 0.00001 0.00001 0.00510 D108 -3.13853 0.00000 0.00001 0.00001 0.00002 -3.13851 D109 0.00222 0.00000 0.00000 0.00000 0.00000 0.00222 D110 3.14075 0.00000 -0.00000 0.00000 0.00000 3.14075 D111 -3.13370 0.00000 0.00001 0.00000 0.00001 -3.13369 D112 0.00483 0.00000 0.00001 0.00001 0.00001 0.00484 D113 -0.00162 0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D114 3.13938 0.00000 -0.00000 0.00000 -0.00000 3.13938 D115 -3.14117 -0.00000 -0.00001 -0.00000 -0.00001 -3.14118 D116 -0.00017 -0.00000 -0.00001 -0.00000 -0.00001 -0.00018 D117 0.00137 0.00000 0.00000 0.00001 0.00001 0.00138 D118 3.14121 0.00000 0.00001 0.00000 0.00001 3.14122 D119 -3.13716 0.00000 0.00001 0.00000 0.00001 -3.13715 D120 0.00268 0.00000 0.00001 0.00000 0.00001 0.00269 D121 -0.00167 -0.00000 -0.00000 -0.00001 -0.00001 -0.00168 D122 -3.14150 -0.00000 -0.00001 -0.00000 -0.00001 -3.14152 D123 3.14052 -0.00000 -0.00000 -0.00001 -0.00001 3.14051 D124 0.00068 -0.00000 -0.00001 -0.00000 -0.00001 0.00067 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000533 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy=-3.911839D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7622 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7214 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3646 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3572 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4193 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9746 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3613 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4599 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3451 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2976 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3832 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3238 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3265 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3581 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1571 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5724 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5538 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5439 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5392 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5125 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0912 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0902 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0876 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3957 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3991 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0892 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0914 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0919 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3851 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3931 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0812 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3729 -DE/DX = 0.0 ! ! R33 R(18,24) 1.474 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3846 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0817 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3837 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0822 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0789 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0782 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4057 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4048 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0793 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3856 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0825 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3872 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0814 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4045 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0827 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4029 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0828 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4279 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.3418 -DE/DX = 0.0 ! ! A2 A(10,4,38) 108.1975 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.6614 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.2007 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.1375 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.6015 -DE/DX = 0.0 ! ! A7 A(5,7,25) 103.0215 -DE/DX = 0.0 ! ! A8 A(21,8,25) 103.0632 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.215 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.9879 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.2934 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1079 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.3784 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.7898 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.7344 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.6022 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.179 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.1536 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.1296 -DE/DX = 0.0 ! ! A20 A(15,11,32) 106.6947 -DE/DX = 0.0 ! ! A21 A(5,12,10) 112.3561 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.0706 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.2289 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.7178 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.4427 -DE/DX = 0.0 ! ! A26 A(33,12,34) 108.92 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.2535 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.8554 -DE/DX = 0.0 ! ! A29 A(16,13,17) 115.8891 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.8596 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7219 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.645 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8115 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.5706 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.1621 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.2734 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.3757 -DE/DX = 0.0 ! ! A38 A(6,15,11) 126.3139 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.4663 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.4652 -DE/DX = 0.0 ! ! A41 A(13,16,19) 124.0685 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.3894 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.3196 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.289 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.3806 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.3518 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.2653 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.0414 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0577 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.9009 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.2401 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.3824 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.3774 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.3371 -DE/DX = 0.0 ! ! A55 A(5,21,42) 123.016 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.646 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.3975 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.4089 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.1887 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.342 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.2868 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.3712 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.5377 -DE/DX = 0.0 ! ! A64 A(18,24,27) 120.0088 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.4535 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.3762 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.8739 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.7496 -DE/DX = 0.0 ! ! A69 A(24,26,28) 121.037 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.4227 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.5395 -DE/DX = 0.0 ! ! A72 A(24,27,29) 121.0249 -DE/DX = 0.0 ! ! A73 A(24,27,46) 119.1415 -DE/DX = 0.0 ! ! A74 A(29,27,46) 119.8335 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9046 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.1267 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9684 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.9033 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.1514 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.9453 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.676 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1265 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.1975 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.989 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0138 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.606 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.5305 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2438 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) -179.5146 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -159.2041 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -40.045 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 81.7881 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 179.9993 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.1946 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -57.6334 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 62.3124 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.5883 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 122.6062 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -117.4479 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.172 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.0142 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.7087 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) 179.7676 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 0.0731 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.7913 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.569 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.6091 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.9056 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.347 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.8313 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.2111 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) 179.8918 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.3574 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8247 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -53.022 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 72.3545 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.6968 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.4577 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.0812 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.8675 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 66.574 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.0495 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.1008 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 65.4141 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -54.1554 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -174.2142 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -177.2453 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 63.1852 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -56.8736 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -56.1176 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -175.687 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.2541 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.9103 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.6214 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.408 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -115.0603 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -57.1496 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.382 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.6599 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.2103 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.479 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -62.6009 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 176.5289 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 57.2602 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.8427 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.2871 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.9816 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.0485 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -72.3179 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -123.736 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 53.8977 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.599 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 171.0347 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.3525 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.6657 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.8452 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.173 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.6717 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.1883 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.1658 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.3175 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.9402 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.0865 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.0775 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8958 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0676 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9255 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4109 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.447 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) -0.1359 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.0527 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.5795 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.3909 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) 174.7721 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) -5.2792 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) -5.8093 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) 174.1394 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9897 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0341 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0167 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9929 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9858 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0382 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1548 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8212 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) 179.6404 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) -0.6908 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) -0.3091 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) 179.3597 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) -179.6585 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.2251 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) 0.2918 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.8247 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) 0.1272 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) 179.9516 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) -179.5477 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) 0.2766 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) -0.0929 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) 179.8732 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) -179.9756 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0096 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0784 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) 179.978 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) -179.7462 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) 0.1533 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) -0.0954 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9949 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9384 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) 0.039 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754390 -1.738325 2.529319 2 9 0 -3.581183 -1.178270 1.732772 3 9 0 -7.059861 -1.177489 -1.416015 4 8 0 -0.920547 0.327000 -1.293503 5 7 0 -2.146653 2.071944 0.750433 6 7 0 1.561878 -1.009010 0.202916 7 7 0 -1.833578 2.817388 -0.344715 8 7 0 -3.460895 3.824807 0.846155 9 7 0 8.728501 0.878235 -1.623002 10 6 0 -1.589905 -0.195115 -0.156069 11 6 0 -0.887767 -1.552225 0.214844 12 6 0 -1.455059 0.814318 1.017496 13 6 0 -3.075299 -0.459587 -0.483451 14 6 0 -0.812978 -2.503887 -0.992544 15 6 0 0.484598 -1.376804 0.825878 16 6 0 -3.992930 -0.934758 0.454731 17 6 0 -3.576661 -0.238933 -1.770915 18 6 0 2.668579 -0.971022 1.031812 19 6 0 -5.326992 -1.184112 0.177912 20 6 0 -4.909105 -0.473170 -2.103144 21 6 0 -3.118176 2.691538 1.444304 22 6 0 2.416716 -1.337732 2.330599 23 6 0 -5.757344 -0.942292 -1.115722 24 6 0 3.973677 -0.569395 0.476632 25 6 0 -2.651177 3.853687 -0.243824 26 6 0 5.104055 -0.410086 1.296930 27 6 0 4.109251 -0.337353 -0.902220 28 6 0 6.327686 -0.039333 0.762979 29 6 0 5.329057 0.034548 -1.448112 30 6 0 6.449813 0.185638 -0.618011 31 6 0 7.708442 0.568339 -1.173247 32 1 0 -1.512965 -2.019561 0.977304 33 1 0 -0.398314 1.035139 1.169348 34 1 0 -1.866770 0.409712 1.939235 35 1 0 -0.180194 -2.088064 -1.775518 36 1 0 -1.807653 -2.685475 -1.403303 37 1 0 -0.393988 -3.462280 -0.679154 38 1 0 -1.099937 1.283799 -1.339640 39 1 0 -2.896785 0.118615 -2.531801 40 1 0 -5.996798 -1.551029 0.944001 41 1 0 -5.279356 -0.297960 -3.104879 42 1 0 -3.532361 2.294874 2.358161 43 1 0 3.097976 -1.406513 3.163408 44 1 0 -2.657754 4.647729 -0.974809 45 1 0 5.033182 -0.570615 2.365118 46 1 0 3.246116 -0.453882 -1.543223 47 1 0 7.188624 0.079917 1.408589 48 1 0 5.418046 0.207868 -2.513280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443574 0.000000 3 F 8.771700 4.692127 0.000000 4 O 4.656710 4.301530 6.322158 0.000000 5 N 5.108682 3.686022 6.276299 2.953953 0.000000 6 N 2.568285 5.368443 8.774036 3.191649 4.852345 7 N 5.975967 4.830669 6.664890 2.817065 1.361269 8 N 7.179840 5.082454 6.564521 4.823500 2.192926 9 N 9.363472 12.923574 15.922978 9.670396 11.194959 10 C 3.884395 2.915390 5.698503 1.419296 2.504250 11 C 2.843960 3.114231 6.394910 2.409911 3.873790 12 C 3.699090 3.000405 6.426747 2.421548 1.459879 13 C 5.037705 2.384128 4.154732 2.432665 2.965384 14 C 3.930171 4.104579 6.400172 2.848871 5.074926 15 C 1.762156 4.170425 7.873035 3.060908 4.338552 16 C 5.242775 1.364633 3.600649 3.753384 3.540682 17 C 6.284759 3.627423 3.624849 2.757380 3.707057 18 C 2.548607 6.292362 10.033795 4.469203 5.703094 19 C 6.543659 2.337834 2.354460 4.885210 4.587399 20 C 7.425329 4.120048 2.365156 4.147817 4.717165 21 C 5.983119 3.908070 6.219943 4.232753 1.345070 22 C 1.721421 6.029727 10.191580 5.200266 5.911611 23 C 7.504843 3.592392 1.357220 5.003730 5.060162 24 C 3.992960 7.682742 11.211193 5.281130 6.671587 25 C 7.110472 5.485657 6.791411 4.066255 2.101833 26 C 4.711961 8.730030 12.486385 6.599202 7.683222 27 C 4.999327 8.172705 11.212443 5.088549 6.904513 28 C 6.088362 10.021146 13.611386 7.543222 8.733388 29 C 6.315901 9.538413 12.448106 6.258353 8.054242 30 C 6.785658 10.392656 13.601699 7.402599 8.906740 31 C 8.209051 11.787758 14.873118 8.633201 10.153042 32 H 2.762018 2.357123 6.099600 3.318715 4.146498 33 H 3.297022 3.917561 7.480377 2.615306 2.075366 34 H 3.439876 2.345959 6.383189 3.369388 2.062668 35 H 4.418980 4.970166 6.948972 2.571575 5.249100 36 H 4.788180 3.905386 5.464419 3.142295 5.233214 37 H 3.819044 4.603510 7.084991 3.874705 5.978561 38 H 5.247914 4.653824 6.448602 0.974563 2.466818 39 H 6.511086 4.509645 4.500675 2.341436 3.892461 40 H 6.937352 2.568327 2.615207 5.856768 5.290275 41 H 8.380032 5.202077 2.606921 4.761394 5.503972 42 H 5.888313 3.529338 6.224545 4.901913 2.134168 43 H 2.450421 6.834470 11.144740 6.246411 6.740048 44 H 8.043838 6.490454 7.314806 4.667778 3.142031 45 H 4.438307 8.658891 12.684911 7.045432 7.819230 46 H 4.944096 7.607161 10.332133 4.246554 6.381427 47 H 6.779483 10.847897 14.580081 8.551082 9.568110 48 H 7.138988 10.046714 12.602435 6.455990 8.446968 6 7 8 9 10 6 N 0.000000 7 N 5.144934 0.000000 8 N 7.000556 2.254156 0.000000 9 N 7.632573 10.814428 12.781252 0.000000 10 C 3.274909 3.028224 4.545858 10.477285 0.000000 11 C 2.509180 4.505684 5.994331 10.087489 1.572362 12 C 3.618007 2.451772 3.621570 10.520514 1.553832 13 C 4.719785 3.507091 4.502507 11.933903 1.543865 14 C 3.050200 5.456856 7.102439 10.142783 2.575603 15 C 1.297646 4.933101 6.528712 8.890678 2.581506 16 C 5.561008 4.402330 4.805177 13.016864 2.587407 17 C 5.558202 3.796509 4.834919 12.356656 2.560634 18 C 1.383221 6.042872 7.784914 6.869531 4.488628 19 C 6.891139 5.337516 5.386848 14.319687 3.880138 20 C 6.890476 4.835154 5.410017 13.712810 3.858174 21 C 6.094096 2.206042 1.326475 12.370942 3.637248 22 C 2.316428 6.518230 7.962517 7.770464 4.852020 23 C 7.437355 5.488678 5.643392 14.608606 4.341284 24 C 2.466771 6.772675 8.643981 5.395595 5.611938 25 C 6.449436 1.323843 1.358135 11.842826 4.186502 26 C 3.755342 7.825749 9.565347 4.829326 6.853212 27 C 2.856845 6.751328 8.814051 4.830596 5.749553 28 C 4.895597 8.717458 10.524011 3.506957 7.972275 29 C 4.243412 7.763055 9.843423 3.506939 7.042312 30 C 5.098335 8.695710 10.658773 2.584980 8.061974 31 C 6.493236 9.838437 11.808330 1.157081 9.384923 32 H 3.327995 5.024600 6.161839 10.956571 2.149199 33 H 2.992472 2.743863 4.155250 9.545711 2.165675 34 H 4.096731 3.318800 3.924147 11.187888 2.198356 35 H 2.848398 5.370693 7.252462 9.390796 2.862369 36 H 4.091969 5.603819 7.083575 11.124695 2.793725 37 H 3.259140 6.451241 8.051964 10.146464 3.518268 38 H 3.836887 1.969772 4.099822 9.840883 1.956552 39 H 5.350690 3.632786 5.046253 11.685470 2.729554 40 H 7.614234 6.170596 5.944745 15.143489 4.740185 41 H 7.632141 5.403451 5.992886 14.135044 4.724204 42 H 6.442981 3.234876 2.152199 12.968627 4.036649 43 H 3.358887 7.380278 8.703744 7.735154 5.870490 44 H 7.154791 2.103909 2.153636 12.011497 5.026309 45 H 4.113060 8.122448 9.683818 5.626690 7.096666 46 H 2.488740 6.159621 8.306642 5.642468 5.037684 47 H 5.856593 9.589992 11.302777 3.492718 8.921119 48 H 4.871196 8.006143 10.158919 3.493008 7.404743 11 12 13 14 15 11 C 0.000000 12 C 2.562537 0.000000 13 C 2.542984 2.549677 0.000000 14 C 1.539168 3.932304 3.091348 0.000000 15 C 1.512456 2.932577 3.902370 2.502135 0.000000 16 C 3.175035 3.133171 1.395715 3.829996 4.514578 17 C 3.591396 3.658656 1.399149 3.657023 4.952970 18 C 3.694974 4.493555 5.962359 4.309168 2.230883 19 C 4.454614 4.437396 2.456106 4.846451 5.850775 20 C 4.765353 4.829747 2.446720 4.704838 6.203851 21 C 4.949326 2.544028 3.694275 6.184223 5.469355 22 C 3.929635 4.620195 6.233156 4.778505 2.449242 23 C 5.084801 5.113311 2.797523 5.186569 6.551370 24 C 4.966702 5.628355 7.114905 5.367756 3.598271 25 C 5.704724 3.501341 4.340695 6.660203 6.191558 26 C 6.194943 6.678265 8.371023 6.681090 4.742975 27 C 5.262503 5.997767 7.197782 5.378696 4.147878 28 C 7.392703 7.833558 9.494542 7.755318 5.994536 29 C 6.628135 7.260268 8.473956 6.661515 5.534594 30 C 7.586429 8.096735 9.547888 7.753834 6.333232 31 C 8.962054 9.424947 10.854562 9.060123 7.743643 32 H 1.091155 2.834756 2.647302 2.145892 2.103883 33 H 2.800910 1.090199 3.483131 4.167785 2.591327 34 H 2.789474 1.087574 2.843524 4.265544 3.155968 35 H 2.179295 4.224930 3.564128 1.089207 2.777607 36 H 2.179184 4.270028 2.721696 1.091364 3.454892 37 H 2.165955 4.721630 4.030372 1.091918 2.717765 38 H 3.241060 2.429529 2.770290 3.814365 3.778760 39 H 3.791031 3.893595 2.135866 3.686337 4.994401 40 H 5.160801 5.121294 3.429872 5.615170 6.484813 41 H 5.646219 5.732049 3.428685 5.410786 7.059598 42 H 5.136911 2.881772 3.983807 6.453710 5.653766 43 H 4.959981 5.501560 7.232259 5.811345 3.506376 44 H 6.556490 4.484506 5.147860 7.385738 7.029357 45 H 6.375334 6.769890 8.595007 7.013489 4.869170 46 H 4.624517 5.501515 6.409637 4.580613 3.753720 47 H 8.325684 8.683637 10.450789 8.744547 6.885169 48 H 7.092522 7.750725 8.758002 6.963613 6.164420 16 17 18 19 20 16 C 0.000000 17 C 2.368746 0.000000 18 C 6.686557 6.884349 0.000000 19 C 1.385109 2.784771 8.043861 0.000000 20 C 2.755933 1.393073 8.215662 2.425549 0.000000 21 C 3.859336 4.374415 6.860833 4.637163 5.080079 22 C 6.690652 7.345089 1.372865 8.038822 8.606579 23 C 2.362104 2.383143 8.695338 1.384619 1.383686 24 C 7.975011 7.884686 1.474046 9.325747 9.250315 25 C 5.021701 4.465206 7.294167 5.719900 5.222739 26 C 9.150940 9.208463 2.513260 10.519412 10.574869 27 C 8.236720 7.735474 2.493502 9.535531 9.098979 28 C 10.363972 10.225289 3.785417 11.725371 11.604669 29 C 9.563462 8.915761 3.773505 10.848062 10.271651 30 C 10.557317 10.101466 4.284566 11.882880 11.474522 31 C 11.909313 11.329715 5.712455 13.221923 12.694564 32 H 2.756829 3.870683 4.311347 3.985449 4.838828 33 H 4.160822 4.513347 3.667347 5.495442 5.773339 34 H 2.920943 4.136385 4.826928 4.197102 5.135768 35 H 4.565204 3.867208 4.152636 5.578759 5.007777 36 H 3.360467 3.041397 5.376410 4.140058 3.873381 37 H 4.541636 4.659540 4.302684 5.500831 5.599001 38 H 4.063394 2.939196 4.990963 5.124601 4.263759 39 H 3.351195 1.081212 6.697755 3.865948 2.140886 40 H 2.152826 3.866449 8.685210 1.081739 3.410271 41 H 3.838128 2.163819 8.985260 3.400626 1.082246 42 H 3.776995 4.844730 7.132807 4.480795 5.427775 43 H 7.605290 8.382218 2.217597 8.941070 9.629177 44 H 5.915272 5.035637 7.997920 6.516438 5.706605 45 H 9.233249 9.557520 2.743971 10.606293 10.900640 46 H 7.525082 6.829959 2.689198 8.774607 8.174444 47 H 11.267944 11.229526 4.655882 12.639342 12.609251 48 H 9.933839 9.036342 4.638645 11.164047 10.357706 21 22 23 24 25 21 C 0.000000 22 C 6.903301 0.000000 23 C 5.169494 8.879681 0.000000 24 C 7.865396 2.540013 9.867493 0.000000 25 C 2.102012 7.698183 5.780129 7.998212 0.000000 26 C 8.789020 3.025027 11.138856 1.405710 8.983168 27 C 8.180224 3.783722 9.887428 1.404797 7.981334 28 C 9.856276 4.408964 12.263474 2.429880 9.838152 29 C 9.315654 4.964226 11.134315 2.430316 8.928621 30 C 10.103420 5.223106 12.269255 2.810616 9.819502 31 C 11.339101 6.626644 13.550377 4.238515 10.907752 32 H 4.998925 4.211732 4.853454 5.697096 6.105876 33 H 3.196390 3.860494 6.152315 4.708364 3.875133 34 H 2.649095 4.642734 5.128083 6.099892 4.152349 35 H 6.468663 4.916007 5.731730 4.963182 6.614851 36 H 6.224035 5.796872 4.326829 6.437059 6.694517 37 H 7.056895 4.633829 5.941929 5.364805 7.668624 38 H 3.715557 5.719258 5.166920 5.698660 3.195542 39 H 4.741136 7.348276 3.363570 7.531751 4.387018 40 H 5.151325 8.529675 2.161100 10.029577 6.466456 41 H 5.856866 9.479191 2.144851 9.925700 5.685872 42 H 1.078900 6.970517 5.243820 8.251352 3.158593 43 H 7.641328 1.078155 9.845971 2.947268 8.504804 44 H 3.144961 8.514794 6.393407 8.561597 1.079299 45 H 8.828034 2.726822 11.344155 2.165394 9.242857 46 H 7.702156 4.059013 9.026827 2.150000 7.417659 47 H 10.632589 5.062701 13.229328 3.409697 10.667403 48 H 9.731299 5.904238 11.321015 3.410265 9.140831 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385581 2.789831 0.000000 29 C 2.789907 1.387168 2.427270 0.000000 30 C 2.415150 2.415062 1.404514 1.402850 0.000000 31 C 3.720473 3.721278 2.454531 2.453968 1.427899 32 H 6.817442 6.162122 8.089688 7.544221 8.415091 33 H 5.690431 5.147161 6.823393 6.376132 7.128334 34 H 7.048193 6.659189 8.290617 7.962085 8.703750 35 H 6.338677 4.714549 7.279681 5.913080 7.103980 36 H 7.761466 6.385492 8.824884 7.637614 8.777568 37 H 6.591606 5.485808 7.679662 6.750729 7.755556 38 H 6.950558 5.473126 7.832066 6.550141 7.663251 39 H 8.885501 7.207494 9.796498 8.297344 9.540753 40 H 11.164911 10.344746 12.418168 11.683802 12.663886 41 H 11.278462 9.643609 12.237264 10.742153 11.999657 42 H 9.112119 8.715098 10.257371 9.905631 10.627807 43 H 2.915641 4.323785 4.249973 5.321701 5.298008 44 H 9.538761 8.405276 10.282344 9.235508 10.148169 45 H 1.082505 3.403462 2.127169 3.872271 3.387893 46 H 3.394159 1.081418 3.871238 2.141553 3.395390 47 H 2.144294 3.872530 1.082704 3.408928 2.159659 48 H 3.872745 2.146095 3.409168 1.082839 2.158027 31 32 33 34 35 31 C 0.000000 32 H 9.816132 0.000000 33 H 8.451340 3.257380 0.000000 34 H 10.069627 2.636637 1.772075 0.000000 35 H 8.345645 3.059248 4.298164 4.783599 0.000000 36 H 10.059637 2.489492 4.737905 4.555901 1.773152 37 H 9.063079 2.465239 4.862485 4.900752 1.770930 38 H 8.838954 4.055984 2.617084 3.478949 3.522127 39 H 10.701344 4.335963 4.558605 4.597373 3.580679 40 H 14.028830 4.508369 6.171067 4.678902 6.443374 41 H 13.159201 5.814966 6.623500 6.131038 5.565351 42 H 11.908292 4.959746 3.580847 2.550202 6.894525 43 H 6.630461 5.139617 4.707652 5.426415 5.966900 44 H 11.141761 7.040884 4.770041 5.203663 7.221520 45 H 4.579765 6.846716 5.788736 6.982246 6.828382 46 H 4.592839 5.608321 4.780910 6.246192 3.803172 47 H 2.678553 8.961666 7.650575 9.076922 8.314935 48 H 2.677974 8.073694 6.933698 8.540151 6.095563 36 37 38 39 40 36 H 0.000000 37 H 1.768125 0.000000 38 H 4.032375 4.843539 0.000000 39 H 3.212886 4.745430 2.451033 0.000000 40 H 4.934140 6.138322 6.101681 4.947625 0.000000 41 H 4.544041 6.305861 4.804745 2.485679 4.298643 42 H 6.475114 7.226306 4.540120 5.389971 4.781659 43 H 6.823180 5.584378 6.718459 8.408245 9.362776 44 H 7.394739 8.425219 3.725041 4.795231 7.297647 45 H 8.091394 6.861742 7.401299 9.345546 11.164285 46 H 5.526316 4.800775 4.684993 6.248222 9.634390 47 H 9.822786 8.625650 8.814892 10.827910 13.294027 48 H 7.862201 7.114334 6.709632 8.315330 12.055918 41 42 43 44 45 41 H 0.000000 42 H 6.294409 0.000000 43 H 10.521407 7.636103 0.000000 44 H 5.989144 4.172476 9.322399 0.000000 45 H 11.676628 9.032144 2.254111 9.876069 0.000000 46 H 8.668723 8.290007 4.804355 7.823377 4.299111 47 H 13.265169 10.988505 4.692788 11.112905 2.446235 48 H 10.725682 10.401746 6.341430 9.343330 4.955090 46 47 48 46 H 0.000000 47 H 4.953938 0.000000 48 H 2.469049 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): 0.2700282 0.0614124 0.0587105 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.89686 -24.71164 -24.70680 -19.13433 -14.42233 Alpha occ. eigenvalues -- -14.36169 -14.32897 -14.32846 -14.32615 -10.28488 Alpha occ. eigenvalues -- -10.28094 -10.27312 -10.25720 -10.25484 -10.23955 Alpha occ. eigenvalues -- -10.23810 -10.23017 -10.22958 -10.22843 -10.21748 Alpha occ. eigenvalues -- -10.21565 -10.21125 -10.20840 -10.20626 -10.20568 Alpha occ. eigenvalues -- -10.20236 -10.20086 -10.19825 -10.19570 -10.19468 Alpha occ. eigenvalues -- -10.16875 -7.98310 -5.94567 -5.94203 -5.93952 Alpha occ. eigenvalues -- -1.24914 -1.24466 -1.10475 -1.04826 -0.98518 Alpha occ. eigenvalues -- -0.93104 -0.92737 -0.89305 -0.88987 -0.86706 Alpha occ. eigenvalues -- -0.83521 -0.81627 -0.81022 -0.78464 -0.77822 Alpha occ. eigenvalues -- -0.77588 -0.75751 -0.73928 -0.68474 -0.66941 Alpha occ. eigenvalues -- -0.65255 -0.65081 -0.65010 -0.63844 -0.62027 Alpha occ. eigenvalues -- -0.61390 -0.59961 -0.58207 -0.57228 -0.55905 Alpha occ. eigenvalues -- -0.55386 -0.54743 -0.53555 -0.52746 -0.51273 Alpha occ. eigenvalues -- -0.50930 -0.49878 -0.49127 -0.48811 -0.48359 Alpha occ. eigenvalues -- -0.47722 -0.46980 -0.46447 -0.46019 -0.45308 Alpha occ. eigenvalues -- -0.45169 -0.44751 -0.44524 -0.44188 -0.43807 Alpha occ. eigenvalues -- -0.42616 -0.41530 -0.41435 -0.40764 -0.40171 Alpha occ. eigenvalues -- -0.39293 -0.39032 -0.38379 -0.38202 -0.37890 Alpha occ. eigenvalues -- -0.37557 -0.37479 -0.37139 -0.36619 -0.36042 Alpha occ. eigenvalues -- -0.35222 -0.34089 -0.31800 -0.30873 -0.30687 Alpha occ. eigenvalues -- -0.30456 -0.29568 -0.29031 -0.28635 -0.28227 Alpha occ. eigenvalues -- -0.27843 -0.26636 -0.24033 Alpha virt. eigenvalues -- -0.07949 -0.04751 -0.03720 -0.03180 -0.02574 Alpha virt. eigenvalues -- -0.02417 -0.01045 -0.00912 -0.00021 0.00370 Alpha virt. eigenvalues -- 0.00744 0.00763 0.01142 0.01316 0.01456 Alpha virt. eigenvalues -- 0.01696 0.02264 0.02423 0.02568 0.02716 Alpha virt. eigenvalues -- 0.03179 0.03307 0.04023 0.04411 0.04589 Alpha virt. eigenvalues -- 0.04723 0.05064 0.05156 0.05320 0.05961 Alpha virt. eigenvalues -- 0.06372 0.06682 0.06924 0.07264 0.07464 Alpha virt. eigenvalues -- 0.07624 0.07828 0.08261 0.08513 0.08933 Alpha virt. eigenvalues -- 0.09099 0.09300 0.09626 0.09817 0.10496 Alpha virt. eigenvalues -- 0.10544 0.10722 0.10760 0.11132 0.11363 Alpha virt. eigenvalues -- 0.11501 0.11682 0.11927 0.12010 0.12258 Alpha virt. eigenvalues -- 0.12529 0.12560 0.12637 0.12802 0.12880 Alpha virt. eigenvalues -- 0.13012 0.13118 0.13323 0.13698 0.13774 Alpha virt. eigenvalues -- 0.13908 0.14039 0.14356 0.14563 0.14838 Alpha virt. eigenvalues -- 0.15007 0.15211 0.15544 0.15629 0.15705 Alpha virt. eigenvalues -- 0.15995 0.16429 0.16552 0.16690 0.16859 Alpha virt. eigenvalues -- 0.16878 0.17267 0.17405 0.17643 0.17809 Alpha virt. eigenvalues -- 0.17951 0.18179 0.18410 0.18694 0.19049 Alpha virt. eigenvalues -- 0.19170 0.19484 0.19587 0.19684 0.19851 Alpha virt. eigenvalues -- 0.20388 0.20467 0.20787 0.20956 0.21119 Alpha virt. eigenvalues -- 0.21555 0.21753 0.22197 0.22532 0.22592 Alpha virt. eigenvalues -- 0.22806 0.22986 0.23119 0.23381 0.23650 Alpha virt. eigenvalues -- 0.23974 0.24122 0.24169 0.24506 0.24638 Alpha virt. eigenvalues -- 0.24790 0.25196 0.25588 0.25762 0.25892 Alpha virt. eigenvalues -- 0.26123 0.26256 0.26378 0.26517 0.26825 Alpha virt. eigenvalues -- 0.27047 0.27227 0.27618 0.27671 0.27957 Alpha virt. eigenvalues -- 0.28110 0.28263 0.28413 0.28809 0.29236 Alpha virt. eigenvalues -- 0.29363 0.29633 0.29785 0.30209 0.30440 Alpha virt. eigenvalues -- 0.30596 0.30902 0.31084 0.31472 0.31666 Alpha virt. eigenvalues -- 0.31959 0.32157 0.32481 0.32557 0.32917 Alpha virt. eigenvalues -- 0.33354 0.33762 0.33932 0.34511 0.34635 Alpha virt. eigenvalues -- 0.35097 0.35207 0.35234 0.35470 0.36194 Alpha virt. eigenvalues -- 0.36377 0.36488 0.36773 0.37105 0.37709 Alpha virt. eigenvalues -- 0.37948 0.38278 0.38874 0.39288 0.39519 Alpha virt. eigenvalues -- 0.40183 0.40375 0.40703 0.40843 0.41406 Alpha virt. eigenvalues -- 0.41622 0.42009 0.42460 0.42816 0.43157 Alpha virt. eigenvalues -- 0.43443 0.43939 0.44481 0.44814 0.44973 Alpha virt. eigenvalues -- 0.45178 0.45891 0.46484 0.46783 0.47204 Alpha virt. eigenvalues -- 0.47914 0.48061 0.48475 0.49964 0.50187 Alpha virt. eigenvalues -- 0.50389 0.51222 0.51984 0.52571 0.53824 Alpha virt. eigenvalues -- 0.54158 0.54902 0.55386 0.55726 0.56003 Alpha virt. eigenvalues -- 0.56658 0.57372 0.57605 0.57924 0.58274 Alpha virt. eigenvalues -- 0.58818 0.59285 0.59794 0.60023 0.60239 Alpha virt. eigenvalues -- 0.60986 0.61215 0.61776 0.62146 0.62242 Alpha virt. eigenvalues -- 0.63195 0.63587 0.63635 0.63974 0.64055 Alpha virt. eigenvalues -- 0.64471 0.64582 0.65395 0.65577 0.65963 Alpha virt. eigenvalues -- 0.66455 0.67053 0.67894 0.68267 0.68979 Alpha virt. eigenvalues -- 0.69096 0.69261 0.69929 0.70261 0.70598 Alpha virt. eigenvalues -- 0.71059 0.71550 0.71911 0.72052 0.72611 Alpha virt. eigenvalues -- 0.73041 0.73440 0.74049 0.74368 0.75181 Alpha virt. eigenvalues -- 0.75470 0.75926 0.76253 0.76693 0.77185 Alpha virt. eigenvalues -- 0.77531 0.77768 0.78414 0.78589 0.78852 Alpha virt. eigenvalues -- 0.79217 0.80044 0.80647 0.80919 0.81931 Alpha virt. eigenvalues -- 0.82389 0.82963 0.83034 0.83608 0.84374 Alpha virt. eigenvalues -- 0.84733 0.86562 0.86698 0.87221 0.87438 Alpha virt. eigenvalues -- 0.88114 0.88299 0.88657 0.89214 0.89484 Alpha virt. eigenvalues -- 0.89763 0.89945 0.90344 0.91015 0.91503 Alpha virt. eigenvalues -- 0.91882 0.92018 0.92686 0.93182 0.93519 Alpha virt. eigenvalues -- 0.94209 0.94497 0.95370 0.95459 0.96189 Alpha virt. eigenvalues -- 0.96607 0.97125 0.97360 0.97714 0.98390 Alpha virt. eigenvalues -- 0.98481 0.99425 0.99717 1.00518 1.01186 Alpha virt. eigenvalues -- 1.01373 1.02032 1.02381 1.03379 1.03561 Alpha virt. eigenvalues -- 1.03848 1.04711 1.05498 1.06077 1.06179 Alpha virt. eigenvalues -- 1.06402 1.06957 1.06986 1.07754 1.08435 Alpha virt. eigenvalues -- 1.09554 1.10370 1.10581 1.11916 1.12406 Alpha virt. eigenvalues -- 1.13337 1.13952 1.14622 1.15909 1.16918 Alpha virt. eigenvalues -- 1.17527 1.17771 1.18274 1.19133 1.20969 Alpha virt. eigenvalues -- 1.21512 1.23636 1.24128 1.25936 1.27300 Alpha virt. eigenvalues -- 1.27394 1.27986 1.29445 1.29911 1.30179 Alpha virt. eigenvalues -- 1.30854 1.31658 1.32414 1.33906 1.34544 Alpha virt. eigenvalues -- 1.35260 1.36670 1.37439 1.37909 1.39337 Alpha virt. eigenvalues -- 1.40000 1.41430 1.43506 1.44241 1.44335 Alpha virt. eigenvalues -- 1.45127 1.45663 1.46711 1.47671 1.48433 Alpha virt. eigenvalues -- 1.49442 1.49745 1.50028 1.50791 1.51236 Alpha virt. eigenvalues -- 1.51870 1.51912 1.52056 1.52573 1.53028 Alpha virt. eigenvalues -- 1.54225 1.54938 1.55141 1.55548 1.56023 Alpha virt. eigenvalues -- 1.56681 1.57458 1.58281 1.58936 1.59701 Alpha virt. eigenvalues -- 1.60056 1.60707 1.61314 1.61705 1.62210 Alpha virt. eigenvalues -- 1.63100 1.63671 1.65008 1.65418 1.66740 Alpha virt. eigenvalues -- 1.67293 1.67797 1.68043 1.68708 1.68830 Alpha virt. eigenvalues -- 1.69922 1.69945 1.70604 1.71869 1.72488 Alpha virt. eigenvalues -- 1.73312 1.73930 1.74211 1.74554 1.75617 Alpha virt. eigenvalues -- 1.75744 1.76062 1.76356 1.77689 1.78411 Alpha virt. eigenvalues -- 1.79002 1.79476 1.80334 1.81435 1.81802 Alpha virt. eigenvalues -- 1.83252 1.83636 1.84534 1.85925 1.87768 Alpha virt. eigenvalues -- 1.88167 1.89256 1.89450 1.90112 1.90927 Alpha virt. eigenvalues -- 1.91277 1.92210 1.93151 1.93538 1.94628 Alpha virt. eigenvalues -- 1.95053 1.95604 1.95801 1.96194 1.96781 Alpha virt. eigenvalues -- 1.97552 1.98370 1.98693 1.99396 1.99569 Alpha virt. eigenvalues -- 1.99803 2.01369 2.01740 2.03547 2.04716 Alpha virt. eigenvalues -- 2.05125 2.06307 2.07264 2.07935 2.08353 Alpha virt. eigenvalues -- 2.09072 2.09229 2.09722 2.10259 2.11712 Alpha virt. eigenvalues -- 2.12268 2.12616 2.13800 2.14502 2.15141 Alpha virt. eigenvalues -- 2.16490 2.17422 2.19689 2.21135 2.21297 Alpha virt. eigenvalues -- 2.22862 2.23573 2.24819 2.27030 2.28858 Alpha virt. eigenvalues -- 2.29167 2.31402 2.31755 2.32478 2.33454 Alpha virt. eigenvalues -- 2.34281 2.35269 2.35549 2.36179 2.38139 Alpha virt. eigenvalues -- 2.39578 2.41163 2.43416 2.43838 2.44606 Alpha virt. eigenvalues -- 2.45119 2.45649 2.46292 2.46941 2.47578 Alpha virt. eigenvalues -- 2.49509 2.51847 2.52792 2.55239 2.55793 Alpha virt. eigenvalues -- 2.58425 2.59420 2.60004 2.60274 2.61004 Alpha virt. eigenvalues -- 2.62143 2.62292 2.63100 2.63646 2.64279 Alpha virt. eigenvalues -- 2.65605 2.66623 2.67531 2.68700 2.69234 Alpha virt. eigenvalues -- 2.70170 2.71173 2.71415 2.71687 2.72560 Alpha virt. eigenvalues -- 2.72794 2.73732 2.74430 2.74876 2.76133 Alpha virt. eigenvalues -- 2.76524 2.76898 2.77821 2.78965 2.79377 Alpha virt. eigenvalues -- 2.80049 2.80296 2.81280 2.81605 2.82294 Alpha virt. eigenvalues -- 2.82690 2.84071 2.84657 2.85079 2.86149 Alpha virt. eigenvalues -- 2.86612 2.87206 2.88664 2.89827 2.90606 Alpha virt. eigenvalues -- 2.91148 2.91592 2.92646 2.93150 2.95243 Alpha virt. eigenvalues -- 2.95593 2.96057 2.97351 2.97698 2.98269 Alpha virt. eigenvalues -- 2.98950 3.01175 3.02748 3.03991 3.05462 Alpha virt. eigenvalues -- 3.06074 3.07504 3.08269 3.09114 3.10218 Alpha virt. eigenvalues -- 3.11793 3.13123 3.13942 3.14549 3.15625 Alpha virt. eigenvalues -- 3.17241 3.18807 3.19541 3.20230 3.20841 Alpha virt. eigenvalues -- 3.22883 3.25780 3.26388 3.27335 3.29819 Alpha virt. eigenvalues -- 3.33654 3.35430 3.37171 3.39538 3.42960 Alpha virt. eigenvalues -- 3.43429 3.47458 3.50226 3.51897 3.53804 Alpha virt. eigenvalues -- 3.54627 3.55923 3.57220 3.58126 3.61369 Alpha virt. eigenvalues -- 3.63732 3.67542 3.68810 3.71307 3.74323 Alpha virt. eigenvalues -- 3.77310 3.78157 3.78957 3.81430 3.82181 Alpha virt. eigenvalues -- 3.82817 3.84490 3.84677 3.89131 3.91017 Alpha virt. eigenvalues -- 3.91978 3.92604 3.93867 3.95431 3.96631 Alpha virt. eigenvalues -- 3.97180 3.99175 4.00525 4.01691 4.03196 Alpha virt. eigenvalues -- 4.04913 4.06153 4.07938 4.10246 4.11145 Alpha virt. eigenvalues -- 4.12489 4.15520 4.16806 4.19604 4.20588 Alpha virt. eigenvalues -- 4.23803 4.28008 4.33608 4.46920 4.47834 Alpha virt. eigenvalues -- 4.58901 4.60791 4.66234 4.80359 4.81445 Alpha virt. eigenvalues -- 4.82558 4.85718 4.87882 5.07419 5.09555 Alpha virt. eigenvalues -- 5.23544 5.42912 5.49836 5.71405 6.32253 Alpha virt. eigenvalues -- 6.39127 6.43146 6.51998 6.70657 6.80302 Alpha virt. eigenvalues -- 8.06935 17.31456 17.52277 17.54818 23.55686 Alpha virt. eigenvalues -- 23.58856 23.75908 23.77300 23.86113 23.86730 Alpha virt. eigenvalues -- 23.89004 23.90051 23.92419 23.93071 23.93935 Alpha virt. eigenvalues -- 23.94164 23.97505 24.00748 24.01064 24.06018 Alpha virt. eigenvalues -- 24.08521 24.08578 24.09656 24.16152 24.17009 Alpha virt. eigenvalues -- 24.45118 35.47948 35.52658 35.65978 35.67705 Alpha virt. eigenvalues -- 35.88055 50.00565 66.78771 66.82812 189.25884 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.568126 -0.007136 0.000015 -0.005357 -0.057184 0.457762 2 F -0.007136 8.991119 -0.000826 -0.000004 0.013382 -0.000474 3 F 0.000015 -0.000826 9.167808 -0.000003 -0.000022 0.000000 4 O -0.005357 -0.000004 -0.000003 7.880009 0.031479 0.002560 5 N -0.057184 0.013382 -0.000022 0.031479 7.859978 -0.020291 6 N 0.457762 -0.000474 0.000000 0.002560 -0.020291 7.154315 7 N -0.012157 -0.003264 -0.000067 0.060699 0.224285 -0.007674 8 N -0.000041 0.000115 0.000029 -0.000280 0.037121 -0.000430 9 N 0.000047 0.000000 0.000000 -0.000000 -0.000000 -0.000010 10 C -0.437873 -0.078654 0.002676 0.667335 -0.662024 -0.194983 11 C 0.058918 -0.052135 0.001493 -0.127411 -0.210274 -0.476125 12 C 0.582287 -0.112039 0.001042 -0.234097 -1.341714 0.147847 13 C -0.192528 -0.343943 -0.000535 -0.373250 0.080124 -0.069722 14 C -0.034079 0.009512 -0.000263 -0.035026 -0.052713 0.220880 15 C -3.502281 0.001050 -0.000025 -0.155046 0.048599 -0.724542 16 C -0.071411 0.691810 -0.027877 -0.034715 0.567444 -0.047198 17 C 0.064879 0.063593 -0.063217 0.133823 0.470065 0.010094 18 C 3.595820 0.002548 0.000000 -0.046042 -0.013406 0.718053 19 C -0.082105 -0.075346 -0.222821 0.064821 0.048998 -0.009231 20 C 0.024801 0.007822 -0.213932 0.121464 -0.042684 0.008200 21 C 0.009776 -0.003776 -0.000595 -0.017523 -0.039763 0.006052 22 C -3.936471 -0.001792 -0.000002 0.002102 0.004885 -0.506905 23 C -0.007197 0.051615 0.579986 0.008920 0.102969 -0.001732 24 C 0.273802 0.000271 -0.000000 -0.013491 -0.001841 -0.450333 25 C -0.002686 -0.000542 0.000091 0.004576 -0.182621 0.001661 26 C -0.599123 0.000077 -0.000000 -0.002587 -0.000608 -0.237795 27 C 0.842440 -0.000233 0.000000 0.005948 0.000195 0.582819 28 C -0.213698 0.000005 -0.000000 -0.000601 -0.000323 -0.055361 29 C 0.196625 -0.000019 0.000000 0.008214 0.001485 0.180096 30 C -0.031934 0.000000 0.000000 0.000287 0.000390 0.022410 31 C -0.020710 0.000000 -0.000000 0.000031 0.000046 -0.001620 32 H -0.084386 0.001738 0.000065 0.019111 -0.010330 -0.021511 33 H -0.080657 0.000247 0.000007 0.011585 0.140806 -0.020601 34 H -0.095885 -0.023437 -0.000246 0.003122 -0.046049 -0.028719 35 H 0.023846 0.000089 0.000013 -0.006141 -0.001944 -0.006323 36 H -0.018344 0.001403 -0.000670 0.005728 0.009106 0.034055 37 H 0.006294 -0.000644 -0.000000 -0.002748 -0.001286 -0.013033 38 H 0.002331 -0.000117 -0.000083 0.192953 -0.038149 -0.008072 39 H -0.000738 0.000855 0.000822 0.020992 0.003604 0.002492 40 H 0.001006 -0.014359 -0.017712 -0.000141 -0.001016 -0.000099 41 H -0.000181 0.000599 -0.022986 -0.000139 -0.002520 -0.000050 42 H 0.005684 -0.000083 -0.000088 0.000057 -0.109834 0.000547 43 H -0.116999 -0.000024 -0.000000 -0.000289 -0.001125 -0.003514 44 H -0.000056 0.000023 0.000002 -0.001018 0.000150 0.000091 45 H 0.031154 -0.000001 -0.000000 0.000106 -0.000034 0.003193 46 H 0.018009 -0.000017 0.000000 0.001326 -0.001286 0.038051 47 H -0.000875 0.000000 0.000000 -0.000003 -0.000003 -0.000388 48 H -0.001086 0.000000 -0.000000 -0.000067 -0.000008 -0.002112 7 8 9 10 11 12 1 S -0.012157 -0.000041 0.000047 -0.437873 0.058918 0.582287 2 F -0.003264 0.000115 0.000000 -0.078654 -0.052135 -0.112039 3 F -0.000067 0.000029 0.000000 0.002676 0.001493 0.001042 4 O 0.060699 -0.000280 -0.000000 0.667335 -0.127411 -0.234097 5 N 0.224285 0.037121 -0.000000 -0.662024 -0.210274 -1.341714 6 N -0.007674 -0.000430 -0.000010 -0.194983 -0.476125 0.147847 7 N 6.970519 -0.029821 -0.000000 -0.061425 -0.125299 -0.417403 8 N -0.029821 6.681203 -0.000000 0.000439 -0.001840 -0.022869 9 N -0.000000 -0.000000 6.997690 -0.000013 0.000028 0.000004 10 C -0.061425 0.000439 -0.000013 30.468031 -5.307975 -6.611268 11 C -0.125299 -0.001840 0.000028 -5.307975 13.864333 1.637277 12 C -0.417403 -0.022869 0.000004 -6.611268 1.637277 18.414893 13 C 0.191481 0.008263 -0.000001 5.125649 -5.015340 -3.365284 14 C -0.044846 0.001340 0.000003 0.869429 -0.911553 -0.367775 15 C -0.115978 0.006224 -0.000295 -7.517602 1.979068 2.049220 16 C 0.002526 0.006411 0.000000 -9.756181 0.572672 0.446016 17 C 0.290856 0.020840 -0.000000 2.100610 -1.359077 -3.464814 18 C 0.019870 -0.002130 -0.005714 -2.452911 0.966638 0.390169 19 C -0.003237 -0.014713 -0.000000 -0.550885 0.656687 0.009165 20 C 0.030965 0.009667 -0.000000 1.325652 0.312299 0.184813 21 C -0.122280 0.309688 0.000000 -0.298224 0.123040 -0.166528 22 C 0.014651 0.000227 0.000351 0.409491 -0.762777 -0.190908 23 C 0.036557 0.003231 0.000000 -1.551640 -0.323390 -0.536314 24 C 0.006399 -0.000124 0.051111 -0.134354 0.345392 -0.020484 25 C 0.316299 0.310147 -0.000000 0.105410 -0.023358 -0.199351 26 C 0.004663 -0.000016 0.023606 -0.018542 0.077645 -0.043909 27 C -0.011448 0.000079 0.007692 0.116239 -0.231069 0.071548 28 C 0.000479 -0.000002 -0.018624 0.012319 0.027539 -0.007909 29 C -0.002785 0.000026 0.035625 0.057036 -0.117745 0.005083 30 C -0.000249 0.000006 0.935647 0.032818 -0.030223 -0.008677 31 C 0.000014 0.000001 -0.775328 0.007074 -0.007851 -0.002726 32 H 0.010223 -0.000021 0.000001 -0.799517 0.740860 0.189685 33 H -0.005523 0.010873 -0.000000 0.109025 -0.112928 0.037907 34 H 0.022270 0.003532 0.000000 -0.014592 0.034270 0.237992 35 H 0.001534 0.000019 0.000004 -0.043834 0.069449 0.016599 36 H 0.002429 -0.000111 0.000000 0.090596 -0.279430 -0.118731 37 H -0.002379 0.000021 -0.000001 -0.164635 0.010707 0.020087 38 H 0.016719 0.005068 0.000000 0.083479 -0.029413 -0.115880 39 H -0.015610 -0.000542 -0.000000 -0.056705 0.038572 -0.005902 40 H -0.001687 0.000209 -0.000000 0.024422 0.000165 0.005558 41 H -0.000531 0.000137 -0.000000 0.044188 0.008720 0.024173 42 H -0.001324 -0.055424 0.000000 -0.018145 0.004585 0.054334 43 H 0.000135 -0.000002 0.000013 -0.003349 -0.026687 -0.002473 44 H -0.063796 -0.066203 -0.000000 0.019242 0.001275 -0.012610 45 H 0.000031 0.000001 -0.000703 0.006543 0.003714 -0.001876 46 H -0.000273 -0.000011 -0.001060 0.024278 -0.018683 -0.004470 47 H 0.000000 -0.000000 0.002098 -0.000522 -0.000134 0.000222 48 H 0.000002 -0.000000 0.002746 -0.001668 0.002338 0.000319 13 14 15 16 17 18 1 S -0.192528 -0.034079 -3.502281 -0.071411 0.064879 3.595820 2 F -0.343943 0.009512 0.001050 0.691810 0.063593 0.002548 3 F -0.000535 -0.000263 -0.000025 -0.027877 -0.063217 0.000000 4 O -0.373250 -0.035026 -0.155046 -0.034715 0.133823 -0.046042 5 N 0.080124 -0.052713 0.048599 0.567444 0.470065 -0.013406 6 N -0.069722 0.220880 -0.724542 -0.047198 0.010094 0.718053 7 N 0.191481 -0.044846 -0.115978 0.002526 0.290856 0.019870 8 N 0.008263 0.001340 0.006224 0.006411 0.020840 -0.002130 9 N -0.000001 0.000003 -0.000295 0.000000 -0.000000 -0.005714 10 C 5.125649 0.869429 -7.517602 -9.756181 2.100610 -2.452911 11 C -5.015340 -0.911553 1.979068 0.572672 -1.359077 0.966638 12 C -3.365284 -0.367775 2.049220 0.446016 -3.464814 0.390169 13 C 22.335674 0.442066 -2.509944 -2.754610 0.043066 -0.774649 14 C 0.442066 7.450107 -0.691075 -0.509819 0.142706 -0.350156 15 C -2.509944 -0.691075 22.282451 2.226378 -1.688831 -6.454172 16 C -2.754610 -0.509819 2.226378 32.637071 -5.128669 0.362590 17 C 0.043066 0.142706 -1.688831 -5.128669 13.858723 -0.067690 18 C -0.774649 -0.350156 -6.454172 0.362590 -0.067690 16.231862 19 C -3.913689 -0.143049 0.318503 -11.435343 2.036333 0.046924 20 C -3.215963 0.066928 -0.031704 -3.977818 -0.274093 -0.000060 21 C -0.151628 -0.007650 0.049351 0.088516 -0.127474 0.036951 22 C 0.352528 -0.114684 1.621180 0.018063 -0.054840 -6.556233 23 C -0.353894 -0.055672 0.033994 3.528270 -1.506473 0.002451 24 C -0.033791 -0.111396 -0.561791 -0.010975 0.002828 1.299097 25 C 0.094359 -0.000376 -0.020432 -0.031035 0.010447 0.004392 26 C 0.000357 -0.070137 -1.166718 0.005974 0.000057 -0.678124 27 C -0.007613 0.093378 -0.310423 -0.021640 0.021676 0.579861 28 C 0.000454 -0.013448 0.025437 -0.000505 0.000012 -0.195124 29 C -0.006035 0.045853 0.024301 -0.003782 0.010953 -0.257379 30 C 0.003132 -0.002799 0.019699 -0.001441 0.002005 -0.469385 31 C 0.000516 -0.000476 0.067200 -0.000124 0.000282 0.286282 32 H -0.600484 -0.235117 0.288375 -0.010421 -0.066173 0.243010 33 H 0.031388 -0.039862 -0.070535 0.037670 0.090775 -0.050032 34 H 0.092475 0.011475 0.200167 0.047654 -0.075043 -0.110907 35 H -0.070520 0.364259 -0.037413 0.009917 0.011600 0.046342 36 H 0.202272 0.493491 -0.154392 0.068689 0.064004 0.018532 37 H -0.034342 0.430829 0.155893 0.003233 -0.027683 -0.041645 38 H 0.050644 0.016904 0.047794 0.017064 0.016509 -0.034316 39 H -0.084751 0.004709 0.018617 0.050739 0.355152 0.003113 40 H 0.049227 0.006092 -0.008515 -0.271404 0.048827 -0.000764 41 H 0.000802 -0.000107 0.005439 -0.009408 0.006899 -0.000082 42 H -0.021304 -0.000613 -0.001774 0.014964 -0.006109 0.004110 43 H 0.004395 0.005116 0.084373 0.000398 -0.001781 -0.143892 44 H 0.001965 0.000580 -0.000381 -0.002535 -0.003515 0.000252 45 H 0.000496 -0.000676 -0.021806 -0.000133 0.000192 -0.004214 46 H -0.007678 0.001999 -0.012543 -0.007101 0.007960 -0.035511 47 H -0.000040 0.000031 0.000045 0.000006 -0.000011 -0.009591 48 H 0.000103 0.000537 -0.002680 0.000148 -0.000390 0.002378 19 20 21 22 23 24 1 S -0.082105 0.024801 0.009776 -3.936471 -0.007197 0.273802 2 F -0.075346 0.007822 -0.003776 -0.001792 0.051615 0.000271 3 F -0.222821 -0.213932 -0.000595 -0.000002 0.579986 -0.000000 4 O 0.064821 0.121464 -0.017523 0.002102 0.008920 -0.013491 5 N 0.048998 -0.042684 -0.039763 0.004885 0.102969 -0.001841 6 N -0.009231 0.008200 0.006052 -0.506905 -0.001732 -0.450333 7 N -0.003237 0.030965 -0.122280 0.014651 0.036557 0.006399 8 N -0.014713 0.009667 0.309688 0.000227 0.003231 -0.000124 9 N -0.000000 -0.000000 0.000000 0.000351 0.000000 0.051111 10 C -0.550885 1.325652 -0.298224 0.409491 -1.551640 -0.134354 11 C 0.656687 0.312299 0.123040 -0.762777 -0.323390 0.345392 12 C 0.009165 0.184813 -0.166528 -0.190908 -0.536314 -0.020484 13 C -3.913689 -3.215963 -0.151628 0.352528 -0.353894 -0.033791 14 C -0.143049 0.066928 -0.007650 -0.114684 -0.055672 -0.111396 15 C 0.318503 -0.031704 0.049351 1.621180 0.033994 -0.561791 16 C -11.435343 -3.977818 0.088516 0.018063 3.528270 -0.010975 17 C 2.036333 -0.274093 -0.127474 -0.054840 -1.506473 0.002828 18 C 0.046924 -0.000060 0.036951 -6.556233 0.002451 1.299097 19 C 20.865149 -0.103230 0.105683 -0.028738 -2.932071 0.001267 20 C -0.103230 12.521219 -0.028866 -0.011119 -0.892262 -0.000772 21 C 0.105683 -0.028866 5.858657 -0.017480 0.026541 -0.000982 22 C -0.028738 -0.011119 -0.017480 17.334581 0.003283 -0.807927 23 C -2.932071 -0.892262 0.026541 0.003283 10.992594 -0.000302 24 C 0.001267 -0.000772 -0.000982 -0.807927 -0.000302 10.828855 25 C 0.011274 -0.036816 -0.076486 0.004140 0.015314 0.001441 26 C -0.000074 -0.000340 -0.001288 2.216678 0.000134 0.659852 27 C -0.002309 0.005819 0.002277 -2.597711 -0.000339 0.334034 28 C -0.000087 -0.000011 -0.000322 -0.489033 0.000011 -2.364507 29 C 0.000255 0.001479 0.000353 -0.116835 -0.000091 -2.208196 30 C -0.000139 0.000221 -0.000249 -0.166701 0.000012 0.404879 31 C -0.000003 0.000015 -0.000042 -0.068669 0.000000 -2.429015 32 H 0.394633 0.041089 -0.003790 -0.006884 -0.013969 0.020603 33 H -0.016589 0.008560 -0.022191 0.050245 0.013495 0.021221 34 H -0.035649 -0.007023 0.003693 0.057805 0.000239 0.001987 35 H -0.002787 0.007466 0.000423 -0.015115 0.000564 0.008989 36 H -0.049488 -0.054825 -0.001627 0.004219 0.048192 0.001250 37 H 0.016160 -0.001889 0.000586 0.002834 -0.005039 -0.001924 38 H -0.023071 0.045841 0.005166 0.001569 0.014002 -0.007128 39 H 0.099482 -0.149773 0.007563 -0.000220 0.025264 -0.001280 40 H 0.769055 -0.049114 -0.001064 -0.000352 -0.288853 -0.000022 41 H -0.085359 0.548426 -0.000132 0.000111 -0.227946 0.000038 42 H 0.004608 0.000223 0.440561 -0.002713 0.004762 -0.000379 43 H -0.000657 -0.000151 -0.000794 0.543904 0.000067 -0.036787 44 H 0.000296 -0.002320 0.025897 0.000016 -0.000100 0.000097 45 H 0.000004 -0.000001 0.000000 -0.061582 -0.000003 -0.045633 46 H -0.000298 0.001672 -0.000143 0.015293 0.000024 -0.188821 47 H 0.000001 -0.000000 0.000003 0.025800 -0.000000 0.067220 48 H 0.000015 -0.000070 0.000013 0.003726 -0.000005 0.089082 25 26 27 28 29 30 1 S -0.002686 -0.599123 0.842440 -0.213698 0.196625 -0.031934 2 F -0.000542 0.000077 -0.000233 0.000005 -0.000019 0.000000 3 F 0.000091 -0.000000 0.000000 -0.000000 0.000000 0.000000 4 O 0.004576 -0.002587 0.005948 -0.000601 0.008214 0.000287 5 N -0.182621 -0.000608 0.000195 -0.000323 0.001485 0.000390 6 N 0.001661 -0.237795 0.582819 -0.055361 0.180096 0.022410 7 N 0.316299 0.004663 -0.011448 0.000479 -0.002785 -0.000249 8 N 0.310147 -0.000016 0.000079 -0.000002 0.000026 0.000006 9 N -0.000000 0.023606 0.007692 -0.018624 0.035625 0.935647 10 C 0.105410 -0.018542 0.116239 0.012319 0.057036 0.032818 11 C -0.023358 0.077645 -0.231069 0.027539 -0.117745 -0.030223 12 C -0.199351 -0.043909 0.071548 -0.007909 0.005083 -0.008677 13 C 0.094359 0.000357 -0.007613 0.000454 -0.006035 0.003132 14 C -0.000376 -0.070137 0.093378 -0.013448 0.045853 -0.002799 15 C -0.020432 -1.166718 -0.310423 0.025437 0.024301 0.019699 16 C -0.031035 0.005974 -0.021640 -0.000505 -0.003782 -0.001441 17 C 0.010447 0.000057 0.021676 0.000012 0.010953 0.002005 18 C 0.004392 -0.678124 0.579861 -0.195124 -0.257379 -0.469385 19 C 0.011274 -0.000074 -0.002309 -0.000087 0.000255 -0.000139 20 C -0.036816 -0.000340 0.005819 -0.000011 0.001479 0.000221 21 C -0.076486 -0.001288 0.002277 -0.000322 0.000353 -0.000249 22 C 0.004140 2.216678 -2.597711 -0.489033 -0.116835 -0.166701 23 C 0.015314 0.000134 -0.000339 0.000011 -0.000091 0.000012 24 C 0.001441 0.659852 0.334034 -2.364507 -2.208196 0.404879 25 C 5.351406 0.000916 -0.001937 0.000130 -0.000525 -0.000035 26 C 0.000916 8.966941 -1.809591 0.404441 -0.501950 -0.011500 27 C -0.001937 -1.809591 9.194006 -0.215782 -0.092134 -0.361679 28 C 0.000130 0.404441 -0.215782 11.036428 -2.556999 -0.098390 29 C -0.000525 -0.501950 -0.092134 -2.556999 11.545044 0.698732 30 C -0.000035 -0.011500 -0.361679 -0.098390 0.698732 14.948938 31 C 0.000012 -1.214024 -0.326673 1.091536 -0.637741 -11.914458 32 H -0.002237 0.018023 -0.041926 0.000296 -0.007640 -0.004033 33 H -0.005292 0.020548 -0.028997 0.006561 -0.013017 0.004150 34 H -0.011726 -0.002350 -0.011460 -0.000078 -0.002273 -0.000723 35 H -0.000320 0.005855 0.002677 0.001404 -0.009197 0.000712 36 H 0.001087 0.001873 0.000268 -0.000021 -0.000421 0.000161 37 H -0.000097 -0.002110 0.001406 0.000004 0.001994 0.000025 38 H -0.011467 -0.001564 0.006223 -0.000154 0.001040 0.001459 39 H 0.002542 -0.000219 0.000812 -0.000081 0.000885 -0.000048 40 H 0.000065 -0.000026 0.000061 -0.000002 0.000011 0.000000 41 H -0.002171 0.000004 -0.000035 0.000000 -0.000014 0.000000 42 H 0.026455 -0.000180 0.000457 -0.000044 0.000088 -0.000010 43 H 0.000127 0.022234 -0.059006 -0.014064 -0.008125 0.003786 44 H 0.435955 0.000007 -0.000085 0.000006 -0.000047 -0.000006 45 H -0.000010 0.380495 0.011056 0.091227 -0.032100 -0.034134 46 H 0.000265 -0.022209 0.426790 -0.039314 0.164186 -0.052649 47 H 0.000002 0.009749 0.012996 0.228888 0.073851 0.024292 48 H -0.000006 0.033514 0.003407 0.055522 0.240922 -0.010361 31 32 33 34 35 36 1 S -0.020710 -0.084386 -0.080657 -0.095885 0.023846 -0.018344 2 F 0.000000 0.001738 0.000247 -0.023437 0.000089 0.001403 3 F -0.000000 0.000065 0.000007 -0.000246 0.000013 -0.000670 4 O 0.000031 0.019111 0.011585 0.003122 -0.006141 0.005728 5 N 0.000046 -0.010330 0.140806 -0.046049 -0.001944 0.009106 6 N -0.001620 -0.021511 -0.020601 -0.028719 -0.006323 0.034055 7 N 0.000014 0.010223 -0.005523 0.022270 0.001534 0.002429 8 N 0.000001 -0.000021 0.010873 0.003532 0.000019 -0.000111 9 N -0.775328 0.000001 -0.000000 0.000000 0.000004 0.000000 10 C 0.007074 -0.799517 0.109025 -0.014592 -0.043834 0.090596 11 C -0.007851 0.740860 -0.112928 0.034270 0.069449 -0.279430 12 C -0.002726 0.189685 0.037907 0.237992 0.016599 -0.118731 13 C 0.000516 -0.600484 0.031388 0.092475 -0.070520 0.202272 14 C -0.000476 -0.235117 -0.039862 0.011475 0.364259 0.493491 15 C 0.067200 0.288375 -0.070535 0.200167 -0.037413 -0.154392 16 C -0.000124 -0.010421 0.037670 0.047654 0.009917 0.068689 17 C 0.000282 -0.066173 0.090775 -0.075043 0.011600 0.064004 18 C 0.286282 0.243010 -0.050032 -0.110907 0.046342 0.018532 19 C -0.000003 0.394633 -0.016589 -0.035649 -0.002787 -0.049488 20 C 0.000015 0.041089 0.008560 -0.007023 0.007466 -0.054825 21 C -0.000042 -0.003790 -0.022191 0.003693 0.000423 -0.001627 22 C -0.068669 -0.006884 0.050245 0.057805 -0.015115 0.004219 23 C 0.000000 -0.013969 0.013495 0.000239 0.000564 0.048192 24 C -2.429015 0.020603 0.021221 0.001987 0.008989 0.001250 25 C 0.000012 -0.002237 -0.005292 -0.011726 -0.000320 0.001087 26 C -1.214024 0.018023 0.020548 -0.002350 0.005855 0.001873 27 C -0.326673 -0.041926 -0.028997 -0.011460 0.002677 0.000268 28 C 1.091536 0.000296 0.006561 -0.000078 0.001404 -0.000021 29 C -0.637741 -0.007640 -0.013017 -0.002273 -0.009197 -0.000421 30 C -11.914458 -0.004033 0.004150 -0.000723 0.000712 0.000161 31 C 23.939294 -0.000519 0.000793 -0.000018 -0.000604 0.000009 32 H -0.000519 0.748053 -0.010445 -0.011179 0.007820 -0.028713 33 H 0.000793 -0.010445 0.599687 -0.040721 -0.001475 0.005845 34 H -0.000018 -0.011179 -0.040721 0.557876 -0.000614 -0.001572 35 H -0.000604 0.007820 -0.001475 -0.000614 0.488348 -0.033431 36 H 0.000009 -0.028713 0.005845 -0.001572 -0.033431 0.589566 37 H 0.000138 -0.011549 -0.002492 0.001245 -0.025860 -0.043239 38 H 0.000126 -0.006744 -0.002859 0.005634 0.004347 -0.004093 39 H -0.000001 -0.001638 0.003112 -0.003019 -0.003366 0.002349 40 H 0.000000 -0.002768 -0.000112 -0.000312 0.000012 -0.001110 41 H 0.000000 0.001914 -0.000446 0.001134 0.000557 -0.003176 42 H -0.000003 0.001806 -0.001787 -0.017635 0.000057 -0.000364 43 H 0.001584 0.000417 0.000531 0.001028 -0.000329 0.000426 44 H 0.000001 -0.000232 -0.000275 0.000412 -0.000031 0.000056 45 H 0.051960 -0.000321 -0.001643 0.000119 0.000159 -0.000037 46 H 0.062693 -0.002378 -0.001825 -0.001061 -0.003468 -0.000550 47 H -0.143447 0.000068 0.000031 -0.000000 -0.000034 -0.000001 48 H -0.129853 0.000159 -0.000212 0.000072 0.000399 0.000037 37 38 39 40 41 42 1 S 0.006294 0.002331 -0.000738 0.001006 -0.000181 0.005684 2 F -0.000644 -0.000117 0.000855 -0.014359 0.000599 -0.000083 3 F -0.000000 -0.000083 0.000822 -0.017712 -0.022986 -0.000088 4 O -0.002748 0.192953 0.020992 -0.000141 -0.000139 0.000057 5 N -0.001286 -0.038149 0.003604 -0.001016 -0.002520 -0.109834 6 N -0.013033 -0.008072 0.002492 -0.000099 -0.000050 0.000547 7 N -0.002379 0.016719 -0.015610 -0.001687 -0.000531 -0.001324 8 N 0.000021 0.005068 -0.000542 0.000209 0.000137 -0.055424 9 N -0.000001 0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 C -0.164635 0.083479 -0.056705 0.024422 0.044188 -0.018145 11 C 0.010707 -0.029413 0.038572 0.000165 0.008720 0.004585 12 C 0.020087 -0.115880 -0.005902 0.005558 0.024173 0.054334 13 C -0.034342 0.050644 -0.084751 0.049227 0.000802 -0.021304 14 C 0.430829 0.016904 0.004709 0.006092 -0.000107 -0.000613 15 C 0.155893 0.047794 0.018617 -0.008515 0.005439 -0.001774 16 C 0.003233 0.017064 0.050739 -0.271404 -0.009408 0.014964 17 C -0.027683 0.016509 0.355152 0.048827 0.006899 -0.006109 18 C -0.041645 -0.034316 0.003113 -0.000764 -0.000082 0.004110 19 C 0.016160 -0.023071 0.099482 0.769055 -0.085359 0.004608 20 C -0.001889 0.045841 -0.149773 -0.049114 0.548426 0.000223 21 C 0.000586 0.005166 0.007563 -0.001064 -0.000132 0.440561 22 C 0.002834 0.001569 -0.000220 -0.000352 0.000111 -0.002713 23 C -0.005039 0.014002 0.025264 -0.288853 -0.227946 0.004762 24 C -0.001924 -0.007128 -0.001280 -0.000022 0.000038 -0.000379 25 C -0.000097 -0.011467 0.002542 0.000065 -0.002171 0.026455 26 C -0.002110 -0.001564 -0.000219 -0.000026 0.000004 -0.000180 27 C 0.001406 0.006223 0.000812 0.000061 -0.000035 0.000457 28 C 0.000004 -0.000154 -0.000081 -0.000002 0.000000 -0.000044 29 C 0.001994 0.001040 0.000885 0.000011 -0.000014 0.000088 30 C 0.000025 0.001459 -0.000048 0.000000 0.000000 -0.000010 31 C 0.000138 0.000126 -0.000001 0.000000 0.000000 -0.000003 32 H -0.011549 -0.006744 -0.001638 -0.002768 0.001914 0.001806 33 H -0.002492 -0.002859 0.003112 -0.000112 -0.000446 -0.001787 34 H 0.001245 0.005634 -0.003019 -0.000312 0.001134 -0.017635 35 H -0.025860 0.004347 -0.003366 0.000012 0.000557 0.000057 36 H -0.043239 -0.004093 0.002349 -0.001110 -0.003176 -0.000364 37 H 0.555424 -0.001201 0.001122 0.000234 0.000184 -0.000049 38 H -0.001201 0.427468 -0.007771 -0.000020 0.000687 0.000717 39 H 0.001122 -0.007771 0.488409 0.002272 -0.018555 0.000645 40 H 0.000234 -0.000020 0.002272 0.486536 -0.001985 -0.000351 41 H 0.000184 0.000687 -0.018555 -0.001985 0.486011 -0.000319 42 H -0.000049 0.000717 0.000645 -0.000351 -0.000319 0.467796 43 H -0.000614 -0.000124 0.000002 -0.000011 0.000001 -0.000039 44 H 0.000017 -0.000936 0.000050 0.000014 -0.000100 0.000249 45 H 0.000039 0.000087 -0.000004 0.000000 0.000000 -0.000001 46 H 0.002021 -0.003084 0.000319 -0.000002 -0.000034 0.000033 47 H 0.000000 -0.000026 0.000001 0.000000 -0.000000 0.000000 48 H -0.000093 0.000071 -0.000008 -0.000000 0.000001 -0.000001 43 44 45 46 47 48 1 S -0.116999 -0.000056 0.031154 0.018009 -0.000875 -0.001086 2 F -0.000024 0.000023 -0.000001 -0.000017 0.000000 0.000000 3 F -0.000000 0.000002 -0.000000 0.000000 0.000000 -0.000000 4 O -0.000289 -0.001018 0.000106 0.001326 -0.000003 -0.000067 5 N -0.001125 0.000150 -0.000034 -0.001286 -0.000003 -0.000008 6 N -0.003514 0.000091 0.003193 0.038051 -0.000388 -0.002112 7 N 0.000135 -0.063796 0.000031 -0.000273 0.000000 0.000002 8 N -0.000002 -0.066203 0.000001 -0.000011 -0.000000 -0.000000 9 N 0.000013 -0.000000 -0.000703 -0.001060 0.002098 0.002746 10 C -0.003349 0.019242 0.006543 0.024278 -0.000522 -0.001668 11 C -0.026687 0.001275 0.003714 -0.018683 -0.000134 0.002338 12 C -0.002473 -0.012610 -0.001876 -0.004470 0.000222 0.000319 13 C 0.004395 0.001965 0.000496 -0.007678 -0.000040 0.000103 14 C 0.005116 0.000580 -0.000676 0.001999 0.000031 0.000537 15 C 0.084373 -0.000381 -0.021806 -0.012543 0.000045 -0.002680 16 C 0.000398 -0.002535 -0.000133 -0.007101 0.000006 0.000148 17 C -0.001781 -0.003515 0.000192 0.007960 -0.000011 -0.000390 18 C -0.143892 0.000252 -0.004214 -0.035511 -0.009591 0.002378 19 C -0.000657 0.000296 0.000004 -0.000298 0.000001 0.000015 20 C -0.000151 -0.002320 -0.000001 0.001672 -0.000000 -0.000070 21 C -0.000794 0.025897 0.000000 -0.000143 0.000003 0.000013 22 C 0.543904 0.000016 -0.061582 0.015293 0.025800 0.003726 23 C 0.000067 -0.000100 -0.000003 0.000024 -0.000000 -0.000005 24 C -0.036787 0.000097 -0.045633 -0.188821 0.067220 0.089082 25 C 0.000127 0.435955 -0.000010 0.000265 0.000002 -0.000006 26 C 0.022234 0.000007 0.380495 -0.022209 0.009749 0.033514 27 C -0.059006 -0.000085 0.011056 0.426790 0.012996 0.003407 28 C -0.014064 0.000006 0.091227 -0.039314 0.228888 0.055522 29 C -0.008125 -0.000047 -0.032100 0.164186 0.073851 0.240922 30 C 0.003786 -0.000006 -0.034134 -0.052649 0.024292 -0.010361 31 C 0.001584 0.000001 0.051960 0.062693 -0.143447 -0.129853 32 H 0.000417 -0.000232 -0.000321 -0.002378 0.000068 0.000159 33 H 0.000531 -0.000275 -0.001643 -0.001825 0.000031 -0.000212 34 H 0.001028 0.000412 0.000119 -0.001061 -0.000000 0.000072 35 H -0.000329 -0.000031 0.000159 -0.003468 -0.000034 0.000399 36 H 0.000426 0.000056 -0.000037 -0.000550 -0.000001 0.000037 37 H -0.000614 0.000017 0.000039 0.002021 0.000000 -0.000093 38 H -0.000124 -0.000936 0.000087 -0.003084 -0.000026 0.000071 39 H 0.000002 0.000050 -0.000004 0.000319 0.000001 -0.000008 40 H -0.000011 0.000014 0.000000 -0.000002 0.000000 -0.000000 41 H 0.000001 -0.000100 0.000000 -0.000034 -0.000000 0.000001 42 H -0.000039 0.000249 -0.000001 0.000033 0.000000 -0.000001 43 H 0.426931 0.000003 -0.021956 0.000951 0.004264 -0.000307 44 H 0.000003 0.461801 -0.000002 0.000019 0.000000 -0.000000 45 H -0.021956 -0.000002 0.570087 -0.006308 -0.033457 0.003665 46 H 0.000951 0.000019 -0.006308 0.529842 0.003554 -0.030824 47 H 0.004264 0.000000 -0.033457 0.003554 0.499615 -0.003880 48 H -0.000307 -0.000000 0.003665 -0.030824 -0.003880 0.501498 Mulliken charges: 1 1 S -0.150445 2 F -0.119008 3 F -0.182075 4 O -0.191267 5 N 0.193944 6 N 0.317671 7 N -0.174549 8 N -0.220333 9 N -0.254918 10 C 1.035542 11 C 0.013035 12 C -1.150230 13 C 0.790103 14 C -0.884857 15 C 0.207539 16 C -1.290077 17 C 0.030115 18 C -0.107118 19 C 0.281656 20 C -0.179807 21 C -0.009894 22 C -0.171991 23 C -0.795198 24 C 1.012544 25 C -0.088988 26 C -0.468661 27 C -0.192074 28 C -0.698218 29 C -0.719091 30 C 2.096058 31 C -1.835702 32 H 0.256978 33 H 0.325457 34 H 0.258087 35 H 0.189345 36 H 0.148702 37 H 0.174052 38 H 0.332372 39 H 0.215739 40 H 0.268035 41 H 0.246251 42 H 0.205834 43 H 0.342412 44 H 0.205775 45 H 0.112306 46 H 0.142316 47 H 0.239674 48 H 0.242960 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.150445 2 F -0.119008 3 F -0.182075 4 O 0.141105 5 N 0.193944 6 N 0.317671 7 N -0.174549 8 N -0.220333 9 N -0.254918 10 C 1.035542 11 C 0.270013 12 C -0.566686 13 C 0.790103 14 C -0.372758 15 C 0.207539 16 C -1.290077 17 C 0.245854 18 C -0.107118 19 C 0.549691 20 C 0.066444 21 C 0.195940 22 C 0.170421 23 C -0.795198 24 C 1.012544 25 C 0.116787 26 C -0.356355 27 C -0.049758 28 C -0.458543 29 C -0.476131 30 C 2.096058 31 C -1.835702 Electronic spatial extent (au): = 17716.4576 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4337 Y= -3.7969 Z= 5.8368 Tot= 8.8323 Quadrupole moment (field-independent basis, Debye-Ang): XX= -271.1008 YY= -196.9275 ZZ= -170.3491 XY= -4.5938 XZ= 27.8717 YZ= -5.9527 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.3084 YY= 15.8650 ZZ= 42.4434 XY= -4.5938 XZ= 27.8717 YZ= -5.9527 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -665.2291 YYY= 0.1657 ZZZ= -33.9223 XYY= 19.0697 XXY= -134.2267 XXZ= 250.5371 XZZ= -21.9761 YZZ= 13.4933 YYZ= -40.7391 XYZ= 37.0573 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28224.5166 YYYY= -3220.7068 ZZZZ= -1996.1537 XXXY= -727.7824 XXXZ= 1782.7876 YYYX= 419.4570 YYYZ= -55.2478 ZZZX= 69.2444 ZZZY= 94.1118 XXYY= -4146.7489 XXZZ= -3565.4979 YYZZ= -872.2464 XXYZ= 69.0029 YYXZ= 83.9349 ZZXY= -46.5200 N-N= 3.072401425131D+03 E-N=-1.035261390603D+04 KE= 1.789676156028D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RB3LYP\6-311++G(d,p)\C22H17F2N 5O1S1\JACOL\24-Jun-2023\0\\# b3lyp/6-311++g(d,p) nosymm opt freq scrf( cpcm, solvent=water)\\gaussian input\\0,1\S,0.7543904538,-1.7383250454 ,2.5293188094\F,-3.581183092,-1.1782702329,1.7327721492\F,-7.059861227 7,-1.1774894507,-1.4160145192\O,-0.9205471004,0.3270000886,-1.29350257 43\N,-2.1466530657,2.0719436282,0.7504328965\N,1.5618775099,-1.0090102 358,0.2029160393\N,-1.8335784437,2.8173882994,-0.344714859\N,-3.460894 5321,3.8248066779,0.846155229\N,8.7285013418,0.8782352981,-1.623001925 4\C,-1.5899054287,-0.195114998,-0.1560688963\C,-0.8877674003,-1.552225 2358,0.2148443174\C,-1.4550594512,0.8143183434,1.0174957161\C,-3.07529 8777,-0.459587066,-0.4834507374\C,-0.8129780929,-2.5038865596,-0.99254 3887\C,0.4845979405,-1.3768042032,0.8258783314\C,-3.992930296,-0.93475 75981,0.454731483\C,-3.576660748,-0.2389330151,-1.7709152578\C,2.66857 90553,-0.9710223003,1.0318121262\C,-5.326991572,-1.1841118986,0.177912 4257\C,-4.9091053412,-0.4731703652,-2.1031441806\C,-3.1181759474,2.691 5384795,1.4443044908\C,2.416715529,-1.3377321578,2.3305987791\C,-5.757 3437626,-0.9422924007,-1.1157215511\C,3.973677145,-0.5693945189,0.4766 315117\C,-2.651177171,3.8536868814,-0.2438237632\C,5.10405461,-0.41008 63014,1.2969295191\C,4.1092509463,-0.337352711,-0.90221997\C,6.3276859 845,-0.0393334715,0.7629785998\C,5.3290566661,0.0345475109,-1.44811218 23\C,6.4498125879,0.1856380246,-0.61801149\C,7.7084421741,0.5683392685 ,-1.1732466128\H,-1.5129651479,-2.0195612049,0.9773041184\H,-0.3983135 899,1.0351393957,1.1693483088\H,-1.8667701583,0.4097117764,1.939235343 6\H,-0.1801937023,-2.0880641952,-1.7755176964\H,-1.8076528598,-2.68547 49159,-1.4033028187\H,-0.3939880046,-3.4622804117,-0.6791540623\H,-1.0 999366878,1.2837985568,-1.3396398091\H,-2.8967846149,0.1186150595,-2.5 318013301\H,-5.9967978361,-1.5510289241,0.9440007343\H,-5.2793559044,- 0.2979602824,-3.1048791894\H,-3.5323614119,2.2948740636,2.3581608239\H ,3.0979760973,-1.4065130699,3.1634085\H,-2.6577541213,4.6477294269,-0. 9748090339\H,5.0331824879,-0.5706149888,2.3651175276\H,3.2461164743,-0 .4538819028,-1.5432227653\H,7.1886235491,0.079917115,1.4085892127\H,5. 4180459365,0.2078677674,-2.5132798813\\Version=ES64L-G16RevA.03\HF=-17 95.8258172\RMSD=5.524e-09\RMSF=9.521e-07\Dipole=-2.1377922,-1.4938136, 2.2963565\Quadrupole=-43.3508443,11.7952276,31.5556167,-3.4153529,20.7 219163,-4.4256847\PG=C01 [X(C22H17F2N5O1S1)]\\@ O WAD SOME POWER THE GIFTIE GIE US TO SEE OURSELS AS OTHERS SEE US..... IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE') Job cpu time: 1 days 16 hours 10 minutes 3.1 seconds. Elapsed time: 0 days 10 hours 3 minutes 15.2 seconds. File lengths (MBytes): RWF= 558 Int= 0 D2E= 0 Chk= 52 Scr= 1 Normal termination of Gaussian 16 at Sat Jun 24 08:17:12 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-24775.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.7543904538,-1.7383250454,2.5293188094 F,0,-3.581183092,-1.1782702329,1.7327721492 F,0,-7.0598612277,-1.1774894507,-1.4160145192 O,0,-0.9205471004,0.3270000886,-1.2935025743 N,0,-2.1466530657,2.0719436282,0.7504328965 N,0,1.5618775099,-1.0090102358,0.2029160393 N,0,-1.8335784437,2.8173882994,-0.344714859 N,0,-3.4608945321,3.8248066779,0.846155229 N,0,8.7285013418,0.8782352981,-1.6230019254 C,0,-1.5899054287,-0.195114998,-0.1560688963 C,0,-0.8877674003,-1.5522252358,0.2148443174 C,0,-1.4550594512,0.8143183434,1.0174957161 C,0,-3.075298777,-0.459587066,-0.4834507374 C,0,-0.8129780929,-2.5038865596,-0.992543887 C,0,0.4845979405,-1.3768042032,0.8258783314 C,0,-3.992930296,-0.9347575981,0.454731483 C,0,-3.576660748,-0.2389330151,-1.7709152578 C,0,2.6685790553,-0.9710223003,1.0318121262 C,0,-5.326991572,-1.1841118986,0.1779124257 C,0,-4.9091053412,-0.4731703652,-2.1031441806 C,0,-3.1181759474,2.6915384795,1.4443044908 C,0,2.416715529,-1.3377321578,2.3305987791 C,0,-5.7573437626,-0.9422924007,-1.1157215511 C,0,3.973677145,-0.5693945189,0.4766315117 C,0,-2.651177171,3.8536868814,-0.2438237632 C,0,5.10405461,-0.4100863014,1.2969295191 C,0,4.1092509463,-0.337352711,-0.90221997 C,0,6.3276859845,-0.0393334715,0.7629785998 C,0,5.3290566661,0.0345475109,-1.4481121823 C,0,6.4498125879,0.1856380246,-0.61801149 C,0,7.7084421741,0.5683392685,-1.1732466128 H,0,-1.5129651479,-2.0195612049,0.9773041184 H,0,-0.3983135899,1.0351393957,1.1693483088 H,0,-1.8667701583,0.4097117764,1.9392353436 H,0,-0.1801937023,-2.0880641952,-1.7755176964 H,0,-1.8076528598,-2.6854749159,-1.4033028187 H,0,-0.3939880046,-3.4622804117,-0.6791540623 H,0,-1.0999366878,1.2837985568,-1.3396398091 H,0,-2.8967846149,0.1186150595,-2.5318013301 H,0,-5.9967978361,-1.5510289241,0.9440007343 H,0,-5.2793559044,-0.2979602824,-3.1048791894 H,0,-3.5323614119,2.2948740636,2.3581608239 H,0,3.0979760973,-1.4065130699,3.1634085 H,0,-2.6577541213,4.6477294269,-0.9748090339 H,0,5.0331824879,-0.5706149888,2.3651175276 H,0,3.2461164743,-0.4538819028,-1.5432227653 H,0,7.1886235491,0.079917115,1.4085892127 H,0,5.4180459365,0.2078677674,-2.5132798813 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7622 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.7214 calculate D2E/DX2 analytically ! ! R3 R(2,16) 1.3646 calculate D2E/DX2 analytically ! ! R4 R(3,23) 1.3572 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.4193 calculate D2E/DX2 analytically ! ! R6 R(4,38) 0.9746 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3613 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4599 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.3451 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.2976 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.3832 calculate D2E/DX2 analytically ! ! R12 R(7,25) 1.3238 calculate D2E/DX2 analytically ! ! R13 R(8,21) 1.3265 calculate D2E/DX2 analytically ! ! R14 R(8,25) 1.3581 calculate D2E/DX2 analytically ! ! R15 R(9,31) 1.1571 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.5724 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.5538 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.5439 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5392 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.5125 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) 1.3991 calculate D2E/DX2 analytically ! ! R26 R(14,35) 1.0892 calculate D2E/DX2 analytically ! ! R27 R(14,36) 1.0914 calculate D2E/DX2 analytically ! ! R28 R(14,37) 1.0919 calculate D2E/DX2 analytically ! ! R29 R(16,19) 1.3851 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.3931 calculate D2E/DX2 analytically ! ! R31 R(17,39) 1.0812 calculate D2E/DX2 analytically ! ! R32 R(18,22) 1.3729 calculate D2E/DX2 analytically ! ! R33 R(18,24) 1.474 calculate D2E/DX2 analytically ! ! R34 R(19,23) 1.3846 calculate D2E/DX2 analytically ! ! R35 R(19,40) 1.0817 calculate D2E/DX2 analytically ! ! R36 R(20,23) 1.3837 calculate D2E/DX2 analytically ! ! R37 R(20,41) 1.0822 calculate D2E/DX2 analytically ! ! R38 R(21,42) 1.0789 calculate D2E/DX2 analytically ! ! R39 R(22,43) 1.0782 calculate D2E/DX2 analytically ! ! R40 R(24,26) 1.4057 calculate D2E/DX2 analytically ! ! R41 R(24,27) 1.4048 calculate D2E/DX2 analytically ! ! R42 R(25,44) 1.0793 calculate D2E/DX2 analytically ! ! R43 R(26,28) 1.3856 calculate D2E/DX2 analytically ! ! R44 R(26,45) 1.0825 calculate D2E/DX2 analytically ! ! R45 R(27,29) 1.3872 calculate D2E/DX2 analytically ! ! R46 R(27,46) 1.0814 calculate D2E/DX2 analytically ! ! R47 R(28,30) 1.4045 calculate D2E/DX2 analytically ! ! R48 R(28,47) 1.0827 calculate D2E/DX2 analytically ! ! R49 R(29,30) 1.4029 calculate D2E/DX2 analytically ! ! R50 R(29,48) 1.0828 calculate D2E/DX2 analytically ! ! R51 R(30,31) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(15,1,22) 89.3418 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 108.1975 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 120.6614 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.2007 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 130.1375 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 112.6015 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 103.0215 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 103.0632 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 107.215 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 108.9879 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.2934 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 110.1079 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.3784 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 110.7898 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 111.7344 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 113.6022 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 106.179 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 110.1536 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 108.1296 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 106.6947 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 112.3561 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 108.0706 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.2289 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.7178 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 111.4427 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 108.92 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 123.2535 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 120.8554 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 115.8891 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 110.8596 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.7219 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 109.645 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 108.8115 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.5706 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.1621 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.2734 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 120.3757 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 126.3139 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 119.4663 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 116.4652 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 124.0685 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 122.3894 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 118.3196 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 119.289 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.3806 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 119.3518 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.2653 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.0414 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 121.0577 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.9009 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.2401 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.3824 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 120.3774 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.3371 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 123.016 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 126.646 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.3975 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.4089 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 129.1887 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.342 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.2868 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 122.3712 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.5377 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 120.0088 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 118.4535 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 114.3762 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.8739 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.7496 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 121.037 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.4227 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 118.5395 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 121.0249 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 119.1415 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 119.8335 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 119.9046 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.1267 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.9684 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 119.9033 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.1514 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.9453 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 119.676 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 120.1265 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 120.1975 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 179.989 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 180.0138 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.606 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) 178.5305 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.2438 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) -179.5146 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -159.2041 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -40.045 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 81.7881 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) 179.9993 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) -0.1946 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -57.6334 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 62.3124 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) 179.5883 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 122.6062 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -117.4479 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) -0.172 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) -0.0142 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) -179.7087 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) 179.7676 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) 0.0731 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.7913 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) -178.569 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) 0.6091 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) -179.9056 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) 0.347 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) -179.8313 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 0.2111 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) 179.8918 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.3574 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) 179.8247 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -53.022 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 72.3545 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -170.6968 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -171.4577 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -46.0812 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 70.8675 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 66.574 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -168.0495 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -51.1008 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 65.4141 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -54.1554 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -174.2142 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -177.2453 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 63.1852 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -56.8736 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -56.1176 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -175.687 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 64.2541 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -177.9103 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 2.6214 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 64.408 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -115.0603 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -57.1496 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 123.382 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 64.6599 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -56.2103 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -175.479 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -62.6009 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) 176.5289 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 57.2602 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -178.8427 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 60.2871 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -58.9816 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 110.0485 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -72.3179 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -123.736 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 53.8977 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -6.599 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 171.0347 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) 0.3525 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) -179.6657 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) 179.8452 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.173 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) 179.6717 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 0.1883 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.1658 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.3175 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) -179.9402 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) 0.0865 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.0775 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.8958 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) -0.0676 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) -179.9255 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.4109 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.447 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) -0.1359 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) 179.0527 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) -179.5795 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) -0.3909 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) 174.7721 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) -5.2792 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) -5.8093 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) 174.1394 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) -179.9897 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) 0.0341 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) -0.0167 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) -179.9929 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.9858 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.0382 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.1548 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.8212 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) 179.6404 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) -0.6908 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) -0.3091 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) 179.3597 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) -179.6585 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) 0.2251 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) 0.2918 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) -179.8247 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) 0.1272 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) 179.9516 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) -179.5477 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) 0.2766 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) -0.0929 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) 179.8732 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) -179.9756 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) -0.0096 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) 0.0784 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) 179.978 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) -179.7462 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) 0.1533 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) -0.0954 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) -179.9949 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) 179.9384 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) 0.039 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 0.754390 -1.738325 2.529319 2 9 0 -3.581183 -1.178270 1.732772 3 9 0 -7.059861 -1.177489 -1.416015 4 8 0 -0.920547 0.327000 -1.293503 5 7 0 -2.146653 2.071944 0.750433 6 7 0 1.561878 -1.009010 0.202916 7 7 0 -1.833578 2.817388 -0.344715 8 7 0 -3.460895 3.824807 0.846155 9 7 0 8.728501 0.878235 -1.623002 10 6 0 -1.589905 -0.195115 -0.156069 11 6 0 -0.887767 -1.552225 0.214844 12 6 0 -1.455059 0.814318 1.017496 13 6 0 -3.075299 -0.459587 -0.483451 14 6 0 -0.812978 -2.503887 -0.992544 15 6 0 0.484598 -1.376804 0.825878 16 6 0 -3.992930 -0.934758 0.454731 17 6 0 -3.576661 -0.238933 -1.770915 18 6 0 2.668579 -0.971022 1.031812 19 6 0 -5.326992 -1.184112 0.177912 20 6 0 -4.909105 -0.473170 -2.103144 21 6 0 -3.118176 2.691538 1.444304 22 6 0 2.416716 -1.337732 2.330599 23 6 0 -5.757344 -0.942292 -1.115722 24 6 0 3.973677 -0.569395 0.476632 25 6 0 -2.651177 3.853687 -0.243824 26 6 0 5.104055 -0.410086 1.296930 27 6 0 4.109251 -0.337353 -0.902220 28 6 0 6.327686 -0.039333 0.762979 29 6 0 5.329057 0.034548 -1.448112 30 6 0 6.449813 0.185638 -0.618011 31 6 0 7.708442 0.568339 -1.173247 32 1 0 -1.512965 -2.019561 0.977304 33 1 0 -0.398314 1.035139 1.169348 34 1 0 -1.866770 0.409712 1.939235 35 1 0 -0.180194 -2.088064 -1.775518 36 1 0 -1.807653 -2.685475 -1.403303 37 1 0 -0.393988 -3.462280 -0.679154 38 1 0 -1.099937 1.283799 -1.339640 39 1 0 -2.896785 0.118615 -2.531801 40 1 0 -5.996798 -1.551029 0.944001 41 1 0 -5.279356 -0.297960 -3.104879 42 1 0 -3.532361 2.294874 2.358161 43 1 0 3.097976 -1.406513 3.163408 44 1 0 -2.657754 4.647729 -0.974809 45 1 0 5.033182 -0.570615 2.365118 46 1 0 3.246116 -0.453882 -1.543223 47 1 0 7.188624 0.079917 1.408589 48 1 0 5.418046 0.207868 -2.513280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443574 0.000000 3 F 8.771700 4.692127 0.000000 4 O 4.656710 4.301530 6.322158 0.000000 5 N 5.108682 3.686022 6.276299 2.953953 0.000000 6 N 2.568285 5.368443 8.774036 3.191649 4.852345 7 N 5.975967 4.830669 6.664890 2.817065 1.361269 8 N 7.179840 5.082454 6.564521 4.823500 2.192926 9 N 9.363472 12.923574 15.922978 9.670396 11.194959 10 C 3.884395 2.915390 5.698503 1.419296 2.504250 11 C 2.843960 3.114231 6.394910 2.409911 3.873790 12 C 3.699090 3.000405 6.426747 2.421548 1.459879 13 C 5.037705 2.384128 4.154732 2.432665 2.965384 14 C 3.930171 4.104579 6.400172 2.848871 5.074926 15 C 1.762156 4.170425 7.873035 3.060908 4.338552 16 C 5.242775 1.364633 3.600649 3.753384 3.540682 17 C 6.284759 3.627423 3.624849 2.757380 3.707057 18 C 2.548607 6.292362 10.033795 4.469203 5.703094 19 C 6.543659 2.337834 2.354460 4.885210 4.587399 20 C 7.425329 4.120048 2.365156 4.147817 4.717165 21 C 5.983119 3.908070 6.219943 4.232753 1.345070 22 C 1.721421 6.029727 10.191580 5.200266 5.911611 23 C 7.504843 3.592392 1.357220 5.003730 5.060162 24 C 3.992960 7.682742 11.211193 5.281130 6.671587 25 C 7.110472 5.485657 6.791411 4.066255 2.101833 26 C 4.711961 8.730030 12.486385 6.599202 7.683222 27 C 4.999327 8.172705 11.212443 5.088549 6.904513 28 C 6.088362 10.021146 13.611386 7.543222 8.733388 29 C 6.315901 9.538413 12.448106 6.258353 8.054242 30 C 6.785658 10.392656 13.601699 7.402599 8.906740 31 C 8.209051 11.787758 14.873118 8.633201 10.153042 32 H 2.762018 2.357123 6.099600 3.318715 4.146498 33 H 3.297022 3.917561 7.480377 2.615306 2.075366 34 H 3.439876 2.345959 6.383189 3.369388 2.062668 35 H 4.418980 4.970166 6.948972 2.571575 5.249100 36 H 4.788180 3.905386 5.464419 3.142295 5.233214 37 H 3.819044 4.603510 7.084991 3.874705 5.978561 38 H 5.247914 4.653824 6.448602 0.974563 2.466818 39 H 6.511086 4.509645 4.500675 2.341436 3.892461 40 H 6.937352 2.568327 2.615207 5.856768 5.290275 41 H 8.380032 5.202077 2.606921 4.761394 5.503972 42 H 5.888313 3.529338 6.224545 4.901913 2.134168 43 H 2.450421 6.834470 11.144740 6.246411 6.740048 44 H 8.043838 6.490454 7.314806 4.667778 3.142031 45 H 4.438307 8.658891 12.684911 7.045432 7.819230 46 H 4.944096 7.607161 10.332133 4.246554 6.381427 47 H 6.779483 10.847897 14.580081 8.551082 9.568110 48 H 7.138988 10.046714 12.602435 6.455990 8.446968 6 7 8 9 10 6 N 0.000000 7 N 5.144934 0.000000 8 N 7.000556 2.254156 0.000000 9 N 7.632573 10.814428 12.781252 0.000000 10 C 3.274909 3.028224 4.545858 10.477285 0.000000 11 C 2.509180 4.505684 5.994331 10.087489 1.572362 12 C 3.618007 2.451772 3.621570 10.520514 1.553832 13 C 4.719785 3.507091 4.502507 11.933903 1.543865 14 C 3.050200 5.456856 7.102439 10.142783 2.575603 15 C 1.297646 4.933101 6.528712 8.890678 2.581506 16 C 5.561008 4.402330 4.805177 13.016864 2.587407 17 C 5.558202 3.796509 4.834919 12.356656 2.560634 18 C 1.383221 6.042872 7.784914 6.869531 4.488628 19 C 6.891139 5.337516 5.386848 14.319687 3.880138 20 C 6.890476 4.835154 5.410017 13.712810 3.858174 21 C 6.094096 2.206042 1.326475 12.370942 3.637248 22 C 2.316428 6.518230 7.962517 7.770464 4.852020 23 C 7.437355 5.488678 5.643392 14.608606 4.341284 24 C 2.466771 6.772675 8.643981 5.395595 5.611938 25 C 6.449436 1.323843 1.358135 11.842826 4.186502 26 C 3.755342 7.825749 9.565347 4.829326 6.853212 27 C 2.856845 6.751328 8.814051 4.830596 5.749553 28 C 4.895597 8.717458 10.524011 3.506957 7.972275 29 C 4.243412 7.763055 9.843423 3.506939 7.042312 30 C 5.098335 8.695710 10.658773 2.584980 8.061974 31 C 6.493236 9.838437 11.808330 1.157081 9.384923 32 H 3.327995 5.024600 6.161839 10.956571 2.149199 33 H 2.992472 2.743863 4.155250 9.545711 2.165675 34 H 4.096731 3.318800 3.924147 11.187888 2.198356 35 H 2.848398 5.370693 7.252462 9.390796 2.862369 36 H 4.091969 5.603819 7.083575 11.124695 2.793725 37 H 3.259140 6.451241 8.051964 10.146464 3.518268 38 H 3.836887 1.969772 4.099822 9.840883 1.956552 39 H 5.350690 3.632786 5.046253 11.685470 2.729554 40 H 7.614234 6.170596 5.944745 15.143489 4.740185 41 H 7.632141 5.403451 5.992886 14.135044 4.724204 42 H 6.442981 3.234876 2.152199 12.968627 4.036649 43 H 3.358887 7.380278 8.703744 7.735154 5.870490 44 H 7.154791 2.103909 2.153636 12.011497 5.026309 45 H 4.113060 8.122448 9.683818 5.626690 7.096666 46 H 2.488740 6.159621 8.306642 5.642468 5.037684 47 H 5.856593 9.589992 11.302777 3.492718 8.921119 48 H 4.871196 8.006143 10.158919 3.493008 7.404743 11 12 13 14 15 11 C 0.000000 12 C 2.562537 0.000000 13 C 2.542984 2.549677 0.000000 14 C 1.539168 3.932304 3.091348 0.000000 15 C 1.512456 2.932577 3.902370 2.502135 0.000000 16 C 3.175035 3.133171 1.395715 3.829996 4.514578 17 C 3.591396 3.658656 1.399149 3.657023 4.952970 18 C 3.694974 4.493555 5.962359 4.309168 2.230883 19 C 4.454614 4.437396 2.456106 4.846451 5.850775 20 C 4.765353 4.829747 2.446720 4.704838 6.203851 21 C 4.949326 2.544028 3.694275 6.184223 5.469355 22 C 3.929635 4.620195 6.233156 4.778505 2.449242 23 C 5.084801 5.113311 2.797523 5.186569 6.551370 24 C 4.966702 5.628355 7.114905 5.367756 3.598271 25 C 5.704724 3.501341 4.340695 6.660203 6.191558 26 C 6.194943 6.678265 8.371023 6.681090 4.742975 27 C 5.262503 5.997767 7.197782 5.378696 4.147878 28 C 7.392703 7.833558 9.494542 7.755318 5.994536 29 C 6.628135 7.260268 8.473956 6.661515 5.534594 30 C 7.586429 8.096735 9.547888 7.753834 6.333232 31 C 8.962054 9.424947 10.854562 9.060123 7.743643 32 H 1.091155 2.834756 2.647302 2.145892 2.103883 33 H 2.800910 1.090199 3.483131 4.167785 2.591327 34 H 2.789474 1.087574 2.843524 4.265544 3.155968 35 H 2.179295 4.224930 3.564128 1.089207 2.777607 36 H 2.179184 4.270028 2.721696 1.091364 3.454892 37 H 2.165955 4.721630 4.030372 1.091918 2.717765 38 H 3.241060 2.429529 2.770290 3.814365 3.778760 39 H 3.791031 3.893595 2.135866 3.686337 4.994401 40 H 5.160801 5.121294 3.429872 5.615170 6.484813 41 H 5.646219 5.732049 3.428685 5.410786 7.059598 42 H 5.136911 2.881772 3.983807 6.453710 5.653766 43 H 4.959981 5.501560 7.232259 5.811345 3.506376 44 H 6.556490 4.484506 5.147860 7.385738 7.029357 45 H 6.375334 6.769890 8.595007 7.013489 4.869170 46 H 4.624517 5.501515 6.409637 4.580613 3.753720 47 H 8.325684 8.683637 10.450789 8.744547 6.885169 48 H 7.092522 7.750725 8.758002 6.963613 6.164420 16 17 18 19 20 16 C 0.000000 17 C 2.368746 0.000000 18 C 6.686557 6.884349 0.000000 19 C 1.385109 2.784771 8.043861 0.000000 20 C 2.755933 1.393073 8.215662 2.425549 0.000000 21 C 3.859336 4.374415 6.860833 4.637163 5.080079 22 C 6.690652 7.345089 1.372865 8.038822 8.606579 23 C 2.362104 2.383143 8.695338 1.384619 1.383686 24 C 7.975011 7.884686 1.474046 9.325747 9.250315 25 C 5.021701 4.465206 7.294167 5.719900 5.222739 26 C 9.150940 9.208463 2.513260 10.519412 10.574869 27 C 8.236720 7.735474 2.493502 9.535531 9.098979 28 C 10.363972 10.225289 3.785417 11.725371 11.604669 29 C 9.563462 8.915761 3.773505 10.848062 10.271651 30 C 10.557317 10.101466 4.284566 11.882880 11.474522 31 C 11.909313 11.329715 5.712455 13.221923 12.694564 32 H 2.756829 3.870683 4.311347 3.985449 4.838828 33 H 4.160822 4.513347 3.667347 5.495442 5.773339 34 H 2.920943 4.136385 4.826928 4.197102 5.135768 35 H 4.565204 3.867208 4.152636 5.578759 5.007777 36 H 3.360467 3.041397 5.376410 4.140058 3.873381 37 H 4.541636 4.659540 4.302684 5.500831 5.599001 38 H 4.063394 2.939196 4.990963 5.124601 4.263759 39 H 3.351195 1.081212 6.697755 3.865948 2.140886 40 H 2.152826 3.866449 8.685210 1.081739 3.410271 41 H 3.838128 2.163819 8.985260 3.400626 1.082246 42 H 3.776995 4.844730 7.132807 4.480795 5.427775 43 H 7.605290 8.382218 2.217597 8.941070 9.629177 44 H 5.915272 5.035637 7.997920 6.516438 5.706605 45 H 9.233249 9.557520 2.743971 10.606293 10.900640 46 H 7.525082 6.829959 2.689198 8.774607 8.174444 47 H 11.267944 11.229526 4.655882 12.639342 12.609251 48 H 9.933839 9.036342 4.638645 11.164047 10.357706 21 22 23 24 25 21 C 0.000000 22 C 6.903301 0.000000 23 C 5.169494 8.879681 0.000000 24 C 7.865396 2.540013 9.867493 0.000000 25 C 2.102012 7.698183 5.780129 7.998212 0.000000 26 C 8.789020 3.025027 11.138856 1.405710 8.983168 27 C 8.180224 3.783722 9.887428 1.404797 7.981334 28 C 9.856276 4.408964 12.263474 2.429880 9.838152 29 C 9.315654 4.964226 11.134315 2.430316 8.928621 30 C 10.103420 5.223106 12.269255 2.810616 9.819502 31 C 11.339101 6.626644 13.550377 4.238515 10.907752 32 H 4.998925 4.211732 4.853454 5.697096 6.105876 33 H 3.196390 3.860494 6.152315 4.708364 3.875133 34 H 2.649095 4.642734 5.128083 6.099892 4.152349 35 H 6.468663 4.916007 5.731730 4.963182 6.614851 36 H 6.224035 5.796872 4.326829 6.437059 6.694517 37 H 7.056895 4.633829 5.941929 5.364805 7.668624 38 H 3.715557 5.719258 5.166920 5.698660 3.195542 39 H 4.741136 7.348276 3.363570 7.531751 4.387018 40 H 5.151325 8.529675 2.161100 10.029577 6.466456 41 H 5.856866 9.479191 2.144851 9.925700 5.685872 42 H 1.078900 6.970517 5.243820 8.251352 3.158593 43 H 7.641328 1.078155 9.845971 2.947268 8.504804 44 H 3.144961 8.514794 6.393407 8.561597 1.079299 45 H 8.828034 2.726822 11.344155 2.165394 9.242857 46 H 7.702156 4.059013 9.026827 2.150000 7.417659 47 H 10.632589 5.062701 13.229328 3.409697 10.667403 48 H 9.731299 5.904238 11.321015 3.410265 9.140831 26 27 28 29 30 26 C 0.000000 27 C 2.414784 0.000000 28 C 1.385581 2.789831 0.000000 29 C 2.789907 1.387168 2.427270 0.000000 30 C 2.415150 2.415062 1.404514 1.402850 0.000000 31 C 3.720473 3.721278 2.454531 2.453968 1.427899 32 H 6.817442 6.162122 8.089688 7.544221 8.415091 33 H 5.690431 5.147161 6.823393 6.376132 7.128334 34 H 7.048193 6.659189 8.290617 7.962085 8.703750 35 H 6.338677 4.714549 7.279681 5.913080 7.103980 36 H 7.761466 6.385492 8.824884 7.637614 8.777568 37 H 6.591606 5.485808 7.679662 6.750729 7.755556 38 H 6.950558 5.473126 7.832066 6.550141 7.663251 39 H 8.885501 7.207494 9.796498 8.297344 9.540753 40 H 11.164911 10.344746 12.418168 11.683802 12.663886 41 H 11.278462 9.643609 12.237264 10.742153 11.999657 42 H 9.112119 8.715098 10.257371 9.905631 10.627807 43 H 2.915641 4.323785 4.249973 5.321701 5.298008 44 H 9.538761 8.405276 10.282344 9.235508 10.148169 45 H 1.082505 3.403462 2.127169 3.872271 3.387893 46 H 3.394159 1.081418 3.871238 2.141553 3.395390 47 H 2.144294 3.872530 1.082704 3.408928 2.159659 48 H 3.872745 2.146095 3.409168 1.082839 2.158027 31 32 33 34 35 31 C 0.000000 32 H 9.816132 0.000000 33 H 8.451340 3.257380 0.000000 34 H 10.069627 2.636637 1.772075 0.000000 35 H 8.345645 3.059248 4.298164 4.783599 0.000000 36 H 10.059637 2.489492 4.737905 4.555901 1.773152 37 H 9.063079 2.465239 4.862485 4.900752 1.770930 38 H 8.838954 4.055984 2.617084 3.478949 3.522127 39 H 10.701344 4.335963 4.558605 4.597373 3.580679 40 H 14.028830 4.508369 6.171067 4.678902 6.443374 41 H 13.159201 5.814966 6.623500 6.131038 5.565351 42 H 11.908292 4.959746 3.580847 2.550202 6.894525 43 H 6.630461 5.139617 4.707652 5.426415 5.966900 44 H 11.141761 7.040884 4.770041 5.203663 7.221520 45 H 4.579765 6.846716 5.788736 6.982246 6.828382 46 H 4.592839 5.608321 4.780910 6.246192 3.803172 47 H 2.678553 8.961666 7.650575 9.076922 8.314935 48 H 2.677974 8.073694 6.933698 8.540151 6.095563 36 37 38 39 40 36 H 0.000000 37 H 1.768125 0.000000 38 H 4.032375 4.843539 0.000000 39 H 3.212886 4.745430 2.451033 0.000000 40 H 4.934140 6.138322 6.101681 4.947625 0.000000 41 H 4.544041 6.305861 4.804745 2.485679 4.298643 42 H 6.475114 7.226306 4.540120 5.389971 4.781659 43 H 6.823180 5.584378 6.718459 8.408245 9.362776 44 H 7.394739 8.425219 3.725041 4.795231 7.297647 45 H 8.091394 6.861742 7.401299 9.345546 11.164285 46 H 5.526316 4.800775 4.684993 6.248222 9.634390 47 H 9.822786 8.625650 8.814892 10.827910 13.294027 48 H 7.862201 7.114334 6.709632 8.315330 12.055918 41 42 43 44 45 41 H 0.000000 42 H 6.294409 0.000000 43 H 10.521407 7.636103 0.000000 44 H 5.989144 4.172476 9.322399 0.000000 45 H 11.676628 9.032144 2.254111 9.876069 0.000000 46 H 8.668723 8.290007 4.804355 7.823377 4.299111 47 H 13.265169 10.988505 4.692788 11.112905 2.446235 48 H 10.725682 10.401746 6.341430 9.343330 4.955090 46 47 48 46 H 0.000000 47 H 4.953938 0.000000 48 H 2.469049 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): 0.2700282 0.0614124 0.0587105 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 3072.4014251308 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.05D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.70D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-24775.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= 42548268. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2558 1596. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2380 1762. Error on total polarization charges = 0.02258 SCF Done: E(RB3LYP) = -1795.82581717 A.U. after 2 cycles NFock= 2 Conv=0.27D-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 0.18175618D+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= 78.3553, EpsInf= 1.7778) 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= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 7.80D-14 1.00D-09 XBig12= 5.09D+02 1.19D+01. AX will form 72 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 7.80D-14 1.00D-09 XBig12= 1.10D+02 1.76D+00. 144 vectors produced by pass 2 Test12= 7.80D-14 1.00D-09 XBig12= 2.27D+00 1.50D-01. 144 vectors produced by pass 3 Test12= 7.80D-14 1.00D-09 XBig12= 1.50D-02 1.07D-02. 144 vectors produced by pass 4 Test12= 7.80D-14 1.00D-09 XBig12= 5.35D-05 5.03D-04. 142 vectors produced by pass 5 Test12= 7.80D-14 1.00D-09 XBig12= 1.06D-07 3.22D-05. 74 vectors produced by pass 6 Test12= 7.80D-14 1.00D-09 XBig12= 1.68D-10 1.41D-06. 4 vectors produced by pass 7 Test12= 7.80D-14 1.00D-09 XBig12= 2.76D-13 7.59D-08. 3 vectors produced by pass 8 Test12= 7.80D-14 1.00D-09 XBig12= 1.33D-13 1.64D-08. 3 vectors produced by pass 9 Test12= 7.80D-14 1.00D-09 XBig12= 1.54D-13 1.96D-08. 3 vectors produced by pass 10 Test12= 7.80D-14 1.00D-09 XBig12= 1.70D-13 2.19D-08. 3 vectors produced by pass 11 Test12= 7.80D-14 1.00D-09 XBig12= 1.01D-13 2.33D-08. 3 vectors produced by pass 12 Test12= 7.80D-14 1.00D-09 XBig12= 1.57D-13 2.53D-08. 3 vectors produced by pass 13 Test12= 7.80D-14 1.00D-09 XBig12= 8.09D-14 1.31D-08. 3 vectors produced by pass 14 Test12= 7.80D-14 1.00D-09 XBig12= 5.74D-14 1.55D-08. 3 vectors produced by pass 15 Test12= 7.80D-14 1.00D-09 XBig12= 1.78D-13 2.11D-08. 3 vectors produced by pass 16 Test12= 7.80D-14 1.00D-09 XBig12= 8.36D-14 1.43D-08. 3 vectors produced by pass 17 Test12= 7.80D-14 1.00D-09 XBig12= 2.01D-13 2.50D-08. 3 vectors produced by pass 18 Test12= 7.80D-14 1.00D-09 XBig12= 1.08D-13 1.83D-08. 3 vectors produced by pass 19 Test12= 7.80D-14 1.00D-09 XBig12= 1.04D-13 1.39D-08. 3 vectors produced by pass 20 Test12= 7.80D-14 1.00D-09 XBig12= 5.98D-14 1.10D-08. 3 vectors produced by pass 21 Test12= 7.80D-14 1.00D-09 XBig12= 5.91D-14 1.38D-08. 3 vectors produced by pass 22 Test12= 7.80D-14 1.00D-09 XBig12= 8.50D-14 1.74D-08. 3 vectors produced by pass 23 Test12= 7.80D-14 1.00D-09 XBig12= 9.81D-14 1.63D-08. 3 vectors produced by pass 24 Test12= 7.80D-14 1.00D-09 XBig12= 6.52D-14 1.30D-08. 3 vectors produced by pass 25 Test12= 7.80D-14 1.00D-09 XBig12= 1.14D-13 1.73D-08. 3 vectors produced by pass 26 Test12= 7.80D-14 1.00D-09 XBig12= 1.52D-13 1.89D-08. 3 vectors produced by pass 27 Test12= 7.80D-14 1.00D-09 XBig12= 1.04D-13 1.67D-08. 3 vectors produced by pass 28 Test12= 7.80D-14 1.00D-09 XBig12= 1.03D-13 1.69D-08. 3 vectors produced by pass 29 Test12= 7.80D-14 1.00D-09 XBig12= 8.93D-14 1.74D-08. 3 vectors produced by pass 30 Test12= 7.80D-14 1.00D-09 XBig12= 5.81D-14 1.23D-08. 3 vectors produced by pass 31 Test12= 7.80D-14 1.00D-09 XBig12= 3.77D-14 1.01D-08. 3 vectors produced by pass 32 Test12= 7.80D-14 1.00D-09 XBig12= 9.99D-14 1.57D-08. 3 vectors produced by pass 33 Test12= 7.80D-14 1.00D-09 XBig12= 1.49D-13 1.86D-08. 3 vectors produced by pass 34 Test12= 7.80D-14 1.00D-09 XBig12= 6.53D-14 1.07D-08. 3 vectors produced by pass 35 Test12= 7.80D-14 1.00D-09 XBig12= 1.39D-13 1.98D-08. 3 vectors produced by pass 36 Test12= 7.80D-14 1.00D-09 XBig12= 6.67D-14 1.23D-08. 3 vectors produced by pass 37 Test12= 7.80D-14 1.00D-09 XBig12= 9.00D-14 1.68D-08. 3 vectors produced by pass 38 Test12= 7.80D-14 1.00D-09 XBig12= 1.88D-13 2.79D-08. 3 vectors produced by pass 39 Test12= 7.80D-14 1.00D-09 XBig12= 7.35D-14 1.11D-08. 3 vectors produced by pass 40 Test12= 7.80D-14 1.00D-09 XBig12= 7.05D-14 1.28D-08. 3 vectors produced by pass 41 Test12= 7.80D-14 1.00D-09 XBig12= 1.44D-13 1.74D-08. 1 vectors produced by pass 42 Test12= 7.80D-14 1.00D-09 XBig12= 5.67D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 1046 with 147 vectors. Isotropic polarizability for W= 0.000000 439.13 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 -- -88.89686 -24.71164 -24.70680 -19.13433 -14.42233 Alpha occ. eigenvalues -- -14.36169 -14.32897 -14.32846 -14.32615 -10.28488 Alpha occ. eigenvalues -- -10.28094 -10.27312 -10.25720 -10.25484 -10.23955 Alpha occ. eigenvalues -- -10.23810 -10.23017 -10.22958 -10.22843 -10.21748 Alpha occ. eigenvalues -- -10.21565 -10.21125 -10.20840 -10.20626 -10.20568 Alpha occ. eigenvalues -- -10.20236 -10.20086 -10.19825 -10.19570 -10.19468 Alpha occ. eigenvalues -- -10.16875 -7.98310 -5.94567 -5.94203 -5.93952 Alpha occ. eigenvalues -- -1.24914 -1.24466 -1.10475 -1.04826 -0.98518 Alpha occ. eigenvalues -- -0.93104 -0.92737 -0.89305 -0.88987 -0.86706 Alpha occ. eigenvalues -- -0.83521 -0.81627 -0.81022 -0.78464 -0.77822 Alpha occ. eigenvalues -- -0.77588 -0.75751 -0.73928 -0.68474 -0.66941 Alpha occ. eigenvalues -- -0.65255 -0.65081 -0.65010 -0.63844 -0.62027 Alpha occ. eigenvalues -- -0.61390 -0.59961 -0.58207 -0.57228 -0.55905 Alpha occ. eigenvalues -- -0.55386 -0.54743 -0.53555 -0.52746 -0.51273 Alpha occ. eigenvalues -- -0.50930 -0.49878 -0.49127 -0.48811 -0.48359 Alpha occ. eigenvalues -- -0.47722 -0.46980 -0.46447 -0.46019 -0.45308 Alpha occ. eigenvalues -- -0.45169 -0.44751 -0.44524 -0.44188 -0.43807 Alpha occ. eigenvalues -- -0.42616 -0.41530 -0.41435 -0.40764 -0.40171 Alpha occ. eigenvalues -- -0.39293 -0.39032 -0.38379 -0.38202 -0.37890 Alpha occ. eigenvalues -- -0.37557 -0.37479 -0.37139 -0.36619 -0.36042 Alpha occ. eigenvalues -- -0.35222 -0.34089 -0.31800 -0.30873 -0.30687 Alpha occ. eigenvalues -- -0.30456 -0.29568 -0.29031 -0.28635 -0.28227 Alpha occ. eigenvalues -- -0.27843 -0.26636 -0.24033 Alpha virt. eigenvalues -- -0.07949 -0.04751 -0.03720 -0.03180 -0.02574 Alpha virt. eigenvalues -- -0.02417 -0.01045 -0.00912 -0.00021 0.00370 Alpha virt. eigenvalues -- 0.00744 0.00763 0.01142 0.01316 0.01456 Alpha virt. eigenvalues -- 0.01696 0.02264 0.02423 0.02568 0.02716 Alpha virt. eigenvalues -- 0.03179 0.03307 0.04023 0.04411 0.04589 Alpha virt. eigenvalues -- 0.04723 0.05064 0.05156 0.05320 0.05961 Alpha virt. eigenvalues -- 0.06372 0.06682 0.06924 0.07264 0.07464 Alpha virt. eigenvalues -- 0.07624 0.07828 0.08261 0.08513 0.08933 Alpha virt. eigenvalues -- 0.09099 0.09300 0.09626 0.09817 0.10496 Alpha virt. eigenvalues -- 0.10544 0.10722 0.10760 0.11132 0.11363 Alpha virt. eigenvalues -- 0.11501 0.11682 0.11927 0.12010 0.12258 Alpha virt. eigenvalues -- 0.12529 0.12560 0.12637 0.12802 0.12880 Alpha virt. eigenvalues -- 0.13012 0.13118 0.13323 0.13698 0.13774 Alpha virt. eigenvalues -- 0.13908 0.14039 0.14356 0.14563 0.14838 Alpha virt. eigenvalues -- 0.15007 0.15211 0.15544 0.15629 0.15705 Alpha virt. eigenvalues -- 0.15995 0.16429 0.16552 0.16690 0.16859 Alpha virt. eigenvalues -- 0.16878 0.17267 0.17405 0.17643 0.17809 Alpha virt. eigenvalues -- 0.17951 0.18179 0.18410 0.18694 0.19049 Alpha virt. eigenvalues -- 0.19170 0.19484 0.19587 0.19684 0.19851 Alpha virt. eigenvalues -- 0.20388 0.20467 0.20787 0.20956 0.21119 Alpha virt. eigenvalues -- 0.21555 0.21753 0.22197 0.22532 0.22592 Alpha virt. eigenvalues -- 0.22806 0.22986 0.23119 0.23381 0.23650 Alpha virt. eigenvalues -- 0.23974 0.24122 0.24169 0.24506 0.24638 Alpha virt. eigenvalues -- 0.24790 0.25196 0.25588 0.25762 0.25892 Alpha virt. eigenvalues -- 0.26123 0.26256 0.26378 0.26517 0.26825 Alpha virt. eigenvalues -- 0.27047 0.27227 0.27618 0.27671 0.27957 Alpha virt. eigenvalues -- 0.28110 0.28263 0.28413 0.28809 0.29236 Alpha virt. eigenvalues -- 0.29363 0.29633 0.29785 0.30209 0.30440 Alpha virt. eigenvalues -- 0.30596 0.30902 0.31084 0.31472 0.31666 Alpha virt. eigenvalues -- 0.31959 0.32157 0.32481 0.32557 0.32917 Alpha virt. eigenvalues -- 0.33354 0.33762 0.33932 0.34511 0.34635 Alpha virt. eigenvalues -- 0.35097 0.35207 0.35234 0.35470 0.36194 Alpha virt. eigenvalues -- 0.36377 0.36488 0.36773 0.37105 0.37709 Alpha virt. eigenvalues -- 0.37948 0.38278 0.38874 0.39288 0.39519 Alpha virt. eigenvalues -- 0.40183 0.40375 0.40703 0.40843 0.41406 Alpha virt. eigenvalues -- 0.41622 0.42009 0.42460 0.42816 0.43157 Alpha virt. eigenvalues -- 0.43443 0.43939 0.44481 0.44814 0.44973 Alpha virt. eigenvalues -- 0.45178 0.45891 0.46484 0.46783 0.47204 Alpha virt. eigenvalues -- 0.47914 0.48061 0.48475 0.49964 0.50187 Alpha virt. eigenvalues -- 0.50389 0.51222 0.51984 0.52571 0.53824 Alpha virt. eigenvalues -- 0.54158 0.54902 0.55386 0.55726 0.56003 Alpha virt. eigenvalues -- 0.56658 0.57372 0.57605 0.57924 0.58274 Alpha virt. eigenvalues -- 0.58818 0.59285 0.59794 0.60023 0.60239 Alpha virt. eigenvalues -- 0.60986 0.61215 0.61776 0.62146 0.62242 Alpha virt. eigenvalues -- 0.63195 0.63587 0.63635 0.63974 0.64055 Alpha virt. eigenvalues -- 0.64471 0.64582 0.65395 0.65577 0.65963 Alpha virt. eigenvalues -- 0.66455 0.67053 0.67894 0.68267 0.68979 Alpha virt. eigenvalues -- 0.69096 0.69261 0.69929 0.70261 0.70598 Alpha virt. eigenvalues -- 0.71059 0.71550 0.71911 0.72052 0.72611 Alpha virt. eigenvalues -- 0.73041 0.73440 0.74049 0.74368 0.75181 Alpha virt. eigenvalues -- 0.75470 0.75926 0.76253 0.76693 0.77185 Alpha virt. eigenvalues -- 0.77531 0.77768 0.78414 0.78589 0.78852 Alpha virt. eigenvalues -- 0.79217 0.80044 0.80647 0.80919 0.81931 Alpha virt. eigenvalues -- 0.82389 0.82963 0.83034 0.83608 0.84374 Alpha virt. eigenvalues -- 0.84733 0.86562 0.86698 0.87221 0.87438 Alpha virt. eigenvalues -- 0.88114 0.88299 0.88657 0.89214 0.89484 Alpha virt. eigenvalues -- 0.89763 0.89945 0.90344 0.91015 0.91503 Alpha virt. eigenvalues -- 0.91882 0.92018 0.92686 0.93182 0.93519 Alpha virt. eigenvalues -- 0.94209 0.94497 0.95370 0.95459 0.96189 Alpha virt. eigenvalues -- 0.96607 0.97125 0.97360 0.97714 0.98390 Alpha virt. eigenvalues -- 0.98481 0.99425 0.99717 1.00518 1.01186 Alpha virt. eigenvalues -- 1.01373 1.02032 1.02381 1.03379 1.03561 Alpha virt. eigenvalues -- 1.03848 1.04711 1.05498 1.06077 1.06179 Alpha virt. eigenvalues -- 1.06402 1.06957 1.06986 1.07754 1.08435 Alpha virt. eigenvalues -- 1.09554 1.10370 1.10581 1.11916 1.12406 Alpha virt. eigenvalues -- 1.13337 1.13952 1.14622 1.15909 1.16918 Alpha virt. eigenvalues -- 1.17527 1.17771 1.18274 1.19133 1.20969 Alpha virt. eigenvalues -- 1.21512 1.23636 1.24128 1.25936 1.27300 Alpha virt. eigenvalues -- 1.27394 1.27986 1.29445 1.29911 1.30179 Alpha virt. eigenvalues -- 1.30854 1.31658 1.32414 1.33906 1.34544 Alpha virt. eigenvalues -- 1.35260 1.36670 1.37439 1.37909 1.39337 Alpha virt. eigenvalues -- 1.40000 1.41430 1.43506 1.44241 1.44335 Alpha virt. eigenvalues -- 1.45127 1.45663 1.46711 1.47671 1.48433 Alpha virt. eigenvalues -- 1.49442 1.49745 1.50028 1.50791 1.51236 Alpha virt. eigenvalues -- 1.51870 1.51912 1.52056 1.52573 1.53028 Alpha virt. eigenvalues -- 1.54225 1.54938 1.55141 1.55548 1.56023 Alpha virt. eigenvalues -- 1.56681 1.57458 1.58281 1.58936 1.59701 Alpha virt. eigenvalues -- 1.60056 1.60707 1.61314 1.61705 1.62210 Alpha virt. eigenvalues -- 1.63100 1.63671 1.65008 1.65418 1.66740 Alpha virt. eigenvalues -- 1.67293 1.67797 1.68043 1.68708 1.68830 Alpha virt. eigenvalues -- 1.69922 1.69945 1.70604 1.71869 1.72488 Alpha virt. eigenvalues -- 1.73312 1.73930 1.74211 1.74554 1.75617 Alpha virt. eigenvalues -- 1.75744 1.76062 1.76356 1.77689 1.78411 Alpha virt. eigenvalues -- 1.79002 1.79476 1.80334 1.81435 1.81802 Alpha virt. eigenvalues -- 1.83252 1.83636 1.84534 1.85925 1.87768 Alpha virt. eigenvalues -- 1.88167 1.89256 1.89450 1.90112 1.90927 Alpha virt. eigenvalues -- 1.91277 1.92210 1.93151 1.93538 1.94628 Alpha virt. eigenvalues -- 1.95053 1.95604 1.95801 1.96194 1.96781 Alpha virt. eigenvalues -- 1.97552 1.98370 1.98693 1.99396 1.99569 Alpha virt. eigenvalues -- 1.99803 2.01369 2.01740 2.03547 2.04716 Alpha virt. eigenvalues -- 2.05125 2.06307 2.07264 2.07935 2.08353 Alpha virt. eigenvalues -- 2.09072 2.09229 2.09722 2.10259 2.11712 Alpha virt. eigenvalues -- 2.12268 2.12616 2.13800 2.14502 2.15141 Alpha virt. eigenvalues -- 2.16490 2.17422 2.19689 2.21135 2.21297 Alpha virt. eigenvalues -- 2.22862 2.23573 2.24819 2.27030 2.28858 Alpha virt. eigenvalues -- 2.29167 2.31402 2.31755 2.32478 2.33454 Alpha virt. eigenvalues -- 2.34281 2.35269 2.35549 2.36179 2.38139 Alpha virt. eigenvalues -- 2.39578 2.41163 2.43416 2.43838 2.44606 Alpha virt. eigenvalues -- 2.45119 2.45649 2.46292 2.46941 2.47578 Alpha virt. eigenvalues -- 2.49509 2.51847 2.52792 2.55239 2.55793 Alpha virt. eigenvalues -- 2.58425 2.59420 2.60004 2.60274 2.61004 Alpha virt. eigenvalues -- 2.62143 2.62292 2.63100 2.63646 2.64279 Alpha virt. eigenvalues -- 2.65605 2.66623 2.67531 2.68700 2.69234 Alpha virt. eigenvalues -- 2.70170 2.71173 2.71415 2.71687 2.72560 Alpha virt. eigenvalues -- 2.72794 2.73732 2.74430 2.74876 2.76133 Alpha virt. eigenvalues -- 2.76524 2.76898 2.77821 2.78965 2.79377 Alpha virt. eigenvalues -- 2.80049 2.80296 2.81280 2.81605 2.82294 Alpha virt. eigenvalues -- 2.82690 2.84071 2.84657 2.85079 2.86149 Alpha virt. eigenvalues -- 2.86612 2.87206 2.88664 2.89827 2.90606 Alpha virt. eigenvalues -- 2.91147 2.91592 2.92646 2.93150 2.95243 Alpha virt. eigenvalues -- 2.95593 2.96057 2.97351 2.97698 2.98269 Alpha virt. eigenvalues -- 2.98950 3.01175 3.02748 3.03991 3.05462 Alpha virt. eigenvalues -- 3.06074 3.07504 3.08269 3.09114 3.10218 Alpha virt. eigenvalues -- 3.11793 3.13123 3.13942 3.14549 3.15625 Alpha virt. eigenvalues -- 3.17241 3.18807 3.19541 3.20230 3.20841 Alpha virt. eigenvalues -- 3.22883 3.25780 3.26388 3.27335 3.29819 Alpha virt. eigenvalues -- 3.33654 3.35430 3.37171 3.39538 3.42960 Alpha virt. eigenvalues -- 3.43429 3.47458 3.50226 3.51897 3.53804 Alpha virt. eigenvalues -- 3.54627 3.55923 3.57220 3.58126 3.61369 Alpha virt. eigenvalues -- 3.63732 3.67542 3.68810 3.71307 3.74323 Alpha virt. eigenvalues -- 3.77310 3.78157 3.78957 3.81430 3.82181 Alpha virt. eigenvalues -- 3.82817 3.84490 3.84677 3.89131 3.91017 Alpha virt. eigenvalues -- 3.91978 3.92604 3.93867 3.95431 3.96631 Alpha virt. eigenvalues -- 3.97180 3.99175 4.00525 4.01691 4.03196 Alpha virt. eigenvalues -- 4.04913 4.06153 4.07938 4.10246 4.11145 Alpha virt. eigenvalues -- 4.12489 4.15520 4.16806 4.19604 4.20588 Alpha virt. eigenvalues -- 4.23803 4.28008 4.33608 4.46920 4.47834 Alpha virt. eigenvalues -- 4.58901 4.60791 4.66234 4.80359 4.81445 Alpha virt. eigenvalues -- 4.82558 4.85718 4.87882 5.07419 5.09555 Alpha virt. eigenvalues -- 5.23544 5.42912 5.49836 5.71405 6.32253 Alpha virt. eigenvalues -- 6.39127 6.43146 6.51998 6.70657 6.80302 Alpha virt. eigenvalues -- 8.06935 17.31456 17.52277 17.54818 23.55686 Alpha virt. eigenvalues -- 23.58856 23.75908 23.77300 23.86113 23.86730 Alpha virt. eigenvalues -- 23.89004 23.90051 23.92419 23.93071 23.93935 Alpha virt. eigenvalues -- 23.94164 23.97505 24.00748 24.01064 24.06018 Alpha virt. eigenvalues -- 24.08521 24.08578 24.09656 24.16152 24.17009 Alpha virt. eigenvalues -- 24.45118 35.47948 35.52658 35.65978 35.67705 Alpha virt. eigenvalues -- 35.88055 50.00565 66.78771 66.82812 189.25884 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.568125 -0.007136 0.000015 -0.005357 -0.057184 0.457762 2 F -0.007136 8.991119 -0.000826 -0.000004 0.013382 -0.000474 3 F 0.000015 -0.000826 9.167808 -0.000003 -0.000022 0.000000 4 O -0.005357 -0.000004 -0.000003 7.880010 0.031479 0.002560 5 N -0.057184 0.013382 -0.000022 0.031479 7.859978 -0.020291 6 N 0.457762 -0.000474 0.000000 0.002560 -0.020291 7.154315 7 N -0.012157 -0.003264 -0.000067 0.060699 0.224285 -0.007674 8 N -0.000041 0.000115 0.000029 -0.000280 0.037121 -0.000430 9 N 0.000047 0.000000 0.000000 -0.000000 -0.000000 -0.000010 10 C -0.437873 -0.078654 0.002676 0.667335 -0.662024 -0.194983 11 C 0.058918 -0.052135 0.001493 -0.127411 -0.210274 -0.476126 12 C 0.582287 -0.112039 0.001042 -0.234097 -1.341713 0.147847 13 C -0.192528 -0.343943 -0.000535 -0.373250 0.080124 -0.069722 14 C -0.034079 0.009512 -0.000263 -0.035026 -0.052713 0.220880 15 C -3.502281 0.001050 -0.000025 -0.155046 0.048599 -0.724542 16 C -0.071411 0.691810 -0.027877 -0.034715 0.567444 -0.047198 17 C 0.064879 0.063593 -0.063217 0.133823 0.470065 0.010094 18 C 3.595820 0.002548 0.000000 -0.046042 -0.013406 0.718053 19 C -0.082105 -0.075346 -0.222821 0.064821 0.048998 -0.009231 20 C 0.024801 0.007822 -0.213932 0.121464 -0.042684 0.008200 21 C 0.009776 -0.003776 -0.000595 -0.017523 -0.039763 0.006052 22 C -3.936470 -0.001792 -0.000002 0.002102 0.004885 -0.506905 23 C -0.007197 0.051615 0.579986 0.008920 0.102969 -0.001732 24 C 0.273802 0.000271 -0.000000 -0.013491 -0.001841 -0.450333 25 C -0.002686 -0.000542 0.000091 0.004576 -0.182621 0.001661 26 C -0.599122 0.000077 -0.000000 -0.002587 -0.000608 -0.237795 27 C 0.842439 -0.000233 0.000000 0.005948 0.000195 0.582819 28 C -0.213698 0.000005 -0.000000 -0.000601 -0.000323 -0.055361 29 C 0.196625 -0.000019 0.000000 0.008214 0.001485 0.180096 30 C -0.031934 0.000000 0.000000 0.000287 0.000390 0.022410 31 C -0.020710 0.000000 -0.000000 0.000031 0.000046 -0.001620 32 H -0.084386 0.001738 0.000065 0.019111 -0.010330 -0.021511 33 H -0.080657 0.000247 0.000007 0.011585 0.140806 -0.020601 34 H -0.095885 -0.023437 -0.000246 0.003122 -0.046049 -0.028719 35 H 0.023846 0.000089 0.000013 -0.006141 -0.001944 -0.006323 36 H -0.018344 0.001403 -0.000670 0.005728 0.009106 0.034055 37 H 0.006294 -0.000644 -0.000000 -0.002748 -0.001286 -0.013033 38 H 0.002331 -0.000117 -0.000083 0.192953 -0.038149 -0.008072 39 H -0.000738 0.000855 0.000822 0.020992 0.003604 0.002492 40 H 0.001006 -0.014359 -0.017712 -0.000141 -0.001016 -0.000099 41 H -0.000181 0.000599 -0.022986 -0.000139 -0.002520 -0.000050 42 H 0.005684 -0.000083 -0.000088 0.000057 -0.109834 0.000547 43 H -0.116999 -0.000024 -0.000000 -0.000289 -0.001125 -0.003514 44 H -0.000056 0.000023 0.000002 -0.001018 0.000150 0.000091 45 H 0.031154 -0.000001 -0.000000 0.000106 -0.000034 0.003193 46 H 0.018009 -0.000017 0.000000 0.001326 -0.001286 0.038051 47 H -0.000875 0.000000 0.000000 -0.000003 -0.000003 -0.000388 48 H -0.001086 0.000000 -0.000000 -0.000067 -0.000008 -0.002112 7 8 9 10 11 12 1 S -0.012157 -0.000041 0.000047 -0.437873 0.058918 0.582287 2 F -0.003264 0.000115 0.000000 -0.078654 -0.052135 -0.112039 3 F -0.000067 0.000029 0.000000 0.002676 0.001493 0.001042 4 O 0.060699 -0.000280 -0.000000 0.667335 -0.127411 -0.234097 5 N 0.224285 0.037121 -0.000000 -0.662024 -0.210274 -1.341713 6 N -0.007674 -0.000430 -0.000010 -0.194983 -0.476126 0.147847 7 N 6.970519 -0.029821 -0.000000 -0.061424 -0.125299 -0.417403 8 N -0.029821 6.681203 -0.000000 0.000439 -0.001840 -0.022869 9 N -0.000000 -0.000000 6.997690 -0.000013 0.000028 0.000004 10 C -0.061424 0.000439 -0.000013 30.468027 -5.307974 -6.611267 11 C -0.125299 -0.001840 0.000028 -5.307974 13.864332 1.637276 12 C -0.417403 -0.022869 0.000004 -6.611267 1.637276 18.414892 13 C 0.191481 0.008263 -0.000001 5.125648 -5.015339 -3.365284 14 C -0.044846 0.001340 0.000003 0.869428 -0.911553 -0.367775 15 C -0.115978 0.006224 -0.000295 -7.517600 1.979067 2.049220 16 C 0.002526 0.006411 0.000000 -9.756179 0.572672 0.446016 17 C 0.290856 0.020840 -0.000000 2.100610 -1.359077 -3.464814 18 C 0.019870 -0.002130 -0.005714 -2.452911 0.966638 0.390169 19 C -0.003237 -0.014713 -0.000000 -0.550885 0.656686 0.009165 20 C 0.030965 0.009667 -0.000000 1.325652 0.312299 0.184813 21 C -0.122280 0.309688 0.000000 -0.298224 0.123040 -0.166528 22 C 0.014652 0.000227 0.000351 0.409491 -0.762777 -0.190908 23 C 0.036557 0.003231 0.000000 -1.551640 -0.323390 -0.536314 24 C 0.006399 -0.000124 0.051111 -0.134354 0.345392 -0.020484 25 C 0.316299 0.310147 -0.000000 0.105410 -0.023358 -0.199351 26 C 0.004663 -0.000016 0.023606 -0.018542 0.077645 -0.043909 27 C -0.011448 0.000079 0.007692 0.116239 -0.231069 0.071548 28 C 0.000479 -0.000002 -0.018624 0.012319 0.027539 -0.007909 29 C -0.002785 0.000026 0.035625 0.057036 -0.117745 0.005083 30 C -0.000249 0.000006 0.935647 0.032818 -0.030223 -0.008677 31 C 0.000014 0.000001 -0.775328 0.007074 -0.007851 -0.002726 32 H 0.010223 -0.000021 0.000001 -0.799517 0.740860 0.189685 33 H -0.005523 0.010873 -0.000000 0.109025 -0.112928 0.037907 34 H 0.022270 0.003532 0.000000 -0.014592 0.034270 0.237992 35 H 0.001534 0.000019 0.000004 -0.043834 0.069449 0.016599 36 H 0.002429 -0.000111 0.000000 0.090596 -0.279430 -0.118731 37 H -0.002379 0.000021 -0.000001 -0.164635 0.010707 0.020087 38 H 0.016719 0.005068 0.000000 0.083479 -0.029413 -0.115880 39 H -0.015610 -0.000542 -0.000000 -0.056705 0.038572 -0.005902 40 H -0.001687 0.000209 -0.000000 0.024422 0.000165 0.005558 41 H -0.000531 0.000137 -0.000000 0.044188 0.008720 0.024173 42 H -0.001324 -0.055424 0.000000 -0.018145 0.004585 0.054334 43 H 0.000135 -0.000002 0.000013 -0.003349 -0.026687 -0.002473 44 H -0.063796 -0.066203 -0.000000 0.019242 0.001275 -0.012610 45 H 0.000031 0.000001 -0.000703 0.006543 0.003714 -0.001876 46 H -0.000273 -0.000011 -0.001060 0.024278 -0.018683 -0.004470 47 H 0.000000 -0.000000 0.002098 -0.000522 -0.000134 0.000222 48 H 0.000002 -0.000000 0.002746 -0.001668 0.002338 0.000319 13 14 15 16 17 18 1 S -0.192528 -0.034079 -3.502281 -0.071411 0.064879 3.595820 2 F -0.343943 0.009512 0.001050 0.691810 0.063593 0.002548 3 F -0.000535 -0.000263 -0.000025 -0.027877 -0.063217 0.000000 4 O -0.373250 -0.035026 -0.155046 -0.034715 0.133823 -0.046042 5 N 0.080124 -0.052713 0.048599 0.567444 0.470065 -0.013406 6 N -0.069722 0.220880 -0.724542 -0.047198 0.010094 0.718053 7 N 0.191481 -0.044846 -0.115978 0.002526 0.290856 0.019870 8 N 0.008263 0.001340 0.006224 0.006411 0.020840 -0.002130 9 N -0.000001 0.000003 -0.000295 0.000000 -0.000000 -0.005714 10 C 5.125648 0.869428 -7.517600 -9.756179 2.100610 -2.452911 11 C -5.015339 -0.911553 1.979067 0.572672 -1.359077 0.966638 12 C -3.365284 -0.367775 2.049220 0.446016 -3.464814 0.390169 13 C 22.335671 0.442066 -2.509944 -2.754609 0.043066 -0.774649 14 C 0.442066 7.450107 -0.691075 -0.509819 0.142706 -0.350156 15 C -2.509944 -0.691075 22.282449 2.226377 -1.688831 -6.454171 16 C -2.754609 -0.509819 2.226377 32.637068 -5.128668 0.362590 17 C 0.043066 0.142706 -1.688831 -5.128668 13.858722 -0.067690 18 C -0.774649 -0.350156 -6.454171 0.362590 -0.067690 16.231861 19 C -3.913688 -0.143049 0.318503 -11.435342 2.036333 0.046924 20 C -3.215963 0.066928 -0.031704 -3.977818 -0.274094 -0.000060 21 C -0.151628 -0.007650 0.049351 0.088516 -0.127474 0.036951 22 C 0.352528 -0.114684 1.621180 0.018063 -0.054840 -6.556232 23 C -0.353894 -0.055672 0.033994 3.528270 -1.506473 0.002451 24 C -0.033791 -0.111396 -0.561791 -0.010975 0.002828 1.299097 25 C 0.094359 -0.000376 -0.020432 -0.031035 0.010447 0.004392 26 C 0.000357 -0.070137 -1.166718 0.005974 0.000057 -0.678124 27 C -0.007613 0.093378 -0.310423 -0.021640 0.021676 0.579861 28 C 0.000454 -0.013448 0.025437 -0.000505 0.000012 -0.195124 29 C -0.006035 0.045853 0.024301 -0.003782 0.010953 -0.257379 30 C 0.003132 -0.002799 0.019699 -0.001441 0.002005 -0.469385 31 C 0.000516 -0.000476 0.067200 -0.000124 0.000282 0.286282 32 H -0.600483 -0.235117 0.288375 -0.010421 -0.066173 0.243010 33 H 0.031388 -0.039862 -0.070535 0.037670 0.090775 -0.050032 34 H 0.092475 0.011475 0.200167 0.047654 -0.075043 -0.110907 35 H -0.070520 0.364259 -0.037413 0.009917 0.011600 0.046342 36 H 0.202272 0.493491 -0.154392 0.068689 0.064004 0.018532 37 H -0.034342 0.430829 0.155893 0.003233 -0.027683 -0.041645 38 H 0.050643 0.016904 0.047794 0.017064 0.016509 -0.034316 39 H -0.084751 0.004709 0.018617 0.050738 0.355153 0.003113 40 H 0.049227 0.006092 -0.008515 -0.271404 0.048827 -0.000764 41 H 0.000802 -0.000107 0.005439 -0.009408 0.006899 -0.000082 42 H -0.021304 -0.000613 -0.001774 0.014964 -0.006109 0.004110 43 H 0.004395 0.005116 0.084372 0.000398 -0.001781 -0.143892 44 H 0.001965 0.000580 -0.000381 -0.002535 -0.003515 0.000252 45 H 0.000496 -0.000676 -0.021806 -0.000133 0.000192 -0.004214 46 H -0.007678 0.001999 -0.012543 -0.007101 0.007960 -0.035511 47 H -0.000040 0.000031 0.000045 0.000006 -0.000011 -0.009591 48 H 0.000103 0.000537 -0.002680 0.000148 -0.000390 0.002378 19 20 21 22 23 24 1 S -0.082105 0.024801 0.009776 -3.936470 -0.007197 0.273802 2 F -0.075346 0.007822 -0.003776 -0.001792 0.051615 0.000271 3 F -0.222821 -0.213932 -0.000595 -0.000002 0.579986 -0.000000 4 O 0.064821 0.121464 -0.017523 0.002102 0.008920 -0.013491 5 N 0.048998 -0.042684 -0.039763 0.004885 0.102969 -0.001841 6 N -0.009231 0.008200 0.006052 -0.506905 -0.001732 -0.450333 7 N -0.003237 0.030965 -0.122280 0.014652 0.036557 0.006399 8 N -0.014713 0.009667 0.309688 0.000227 0.003231 -0.000124 9 N -0.000000 -0.000000 0.000000 0.000351 0.000000 0.051111 10 C -0.550885 1.325652 -0.298224 0.409491 -1.551640 -0.134354 11 C 0.656686 0.312299 0.123040 -0.762777 -0.323390 0.345392 12 C 0.009165 0.184813 -0.166528 -0.190908 -0.536314 -0.020484 13 C -3.913688 -3.215963 -0.151628 0.352528 -0.353894 -0.033791 14 C -0.143049 0.066928 -0.007650 -0.114684 -0.055672 -0.111396 15 C 0.318503 -0.031704 0.049351 1.621180 0.033994 -0.561791 16 C -11.435342 -3.977818 0.088516 0.018063 3.528270 -0.010975 17 C 2.036333 -0.274094 -0.127474 -0.054840 -1.506473 0.002828 18 C 0.046924 -0.000060 0.036951 -6.556232 0.002451 1.299097 19 C 20.865148 -0.103230 0.105683 -0.028738 -2.932071 0.001267 20 C -0.103230 12.521219 -0.028866 -0.011119 -0.892262 -0.000772 21 C 0.105683 -0.028866 5.858657 -0.017480 0.026541 -0.000982 22 C -0.028738 -0.011119 -0.017480 17.334580 0.003283 -0.807927 23 C -2.932071 -0.892262 0.026541 0.003283 10.992593 -0.000302 24 C 0.001267 -0.000772 -0.000982 -0.807927 -0.000302 10.828855 25 C 0.011274 -0.036816 -0.076486 0.004140 0.015314 0.001441 26 C -0.000074 -0.000340 -0.001288 2.216678 0.000134 0.659853 27 C -0.002309 0.005819 0.002277 -2.597710 -0.000339 0.334034 28 C -0.000087 -0.000011 -0.000322 -0.489033 0.000011 -2.364507 29 C 0.000255 0.001479 0.000353 -0.116835 -0.000091 -2.208196 30 C -0.000139 0.000221 -0.000249 -0.166701 0.000012 0.404879 31 C -0.000003 0.000015 -0.000042 -0.068669 0.000000 -2.429015 32 H 0.394633 0.041089 -0.003790 -0.006884 -0.013969 0.020603 33 H -0.016589 0.008560 -0.022191 0.050245 0.013495 0.021221 34 H -0.035649 -0.007023 0.003693 0.057805 0.000239 0.001987 35 H -0.002787 0.007466 0.000423 -0.015115 0.000564 0.008989 36 H -0.049488 -0.054825 -0.001627 0.004219 0.048192 0.001250 37 H 0.016160 -0.001889 0.000586 0.002834 -0.005039 -0.001924 38 H -0.023071 0.045841 0.005166 0.001569 0.014002 -0.007128 39 H 0.099482 -0.149773 0.007563 -0.000220 0.025264 -0.001280 40 H 0.769055 -0.049114 -0.001064 -0.000352 -0.288853 -0.000022 41 H -0.085359 0.548426 -0.000132 0.000111 -0.227946 0.000038 42 H 0.004608 0.000223 0.440561 -0.002713 0.004762 -0.000379 43 H -0.000657 -0.000151 -0.000794 0.543904 0.000067 -0.036787 44 H 0.000296 -0.002320 0.025897 0.000016 -0.000100 0.000097 45 H 0.000004 -0.000001 0.000000 -0.061582 -0.000003 -0.045633 46 H -0.000298 0.001672 -0.000143 0.015293 0.000024 -0.188821 47 H 0.000001 -0.000000 0.000003 0.025800 -0.000000 0.067220 48 H 0.000015 -0.000070 0.000013 0.003726 -0.000005 0.089082 25 26 27 28 29 30 1 S -0.002686 -0.599122 0.842439 -0.213698 0.196625 -0.031934 2 F -0.000542 0.000077 -0.000233 0.000005 -0.000019 0.000000 3 F 0.000091 -0.000000 0.000000 -0.000000 0.000000 0.000000 4 O 0.004576 -0.002587 0.005948 -0.000601 0.008214 0.000287 5 N -0.182621 -0.000608 0.000195 -0.000323 0.001485 0.000390 6 N 0.001661 -0.237795 0.582819 -0.055361 0.180096 0.022410 7 N 0.316299 0.004663 -0.011448 0.000479 -0.002785 -0.000249 8 N 0.310147 -0.000016 0.000079 -0.000002 0.000026 0.000006 9 N -0.000000 0.023606 0.007692 -0.018624 0.035625 0.935647 10 C 0.105410 -0.018542 0.116239 0.012319 0.057036 0.032818 11 C -0.023358 0.077645 -0.231069 0.027539 -0.117745 -0.030223 12 C -0.199351 -0.043909 0.071548 -0.007909 0.005083 -0.008677 13 C 0.094359 0.000357 -0.007613 0.000454 -0.006035 0.003132 14 C -0.000376 -0.070137 0.093378 -0.013448 0.045853 -0.002799 15 C -0.020432 -1.166718 -0.310423 0.025437 0.024301 0.019699 16 C -0.031035 0.005974 -0.021640 -0.000505 -0.003782 -0.001441 17 C 0.010447 0.000057 0.021676 0.000012 0.010953 0.002005 18 C 0.004392 -0.678124 0.579861 -0.195124 -0.257379 -0.469385 19 C 0.011274 -0.000074 -0.002309 -0.000087 0.000255 -0.000139 20 C -0.036816 -0.000340 0.005819 -0.000011 0.001479 0.000221 21 C -0.076486 -0.001288 0.002277 -0.000322 0.000353 -0.000249 22 C 0.004140 2.216678 -2.597710 -0.489033 -0.116835 -0.166701 23 C 0.015314 0.000134 -0.000339 0.000011 -0.000091 0.000012 24 C 0.001441 0.659853 0.334034 -2.364507 -2.208196 0.404879 25 C 5.351406 0.000916 -0.001937 0.000130 -0.000525 -0.000035 26 C 0.000916 8.966941 -1.809591 0.404441 -0.501950 -0.011500 27 C -0.001937 -1.809591 9.194006 -0.215782 -0.092134 -0.361679 28 C 0.000130 0.404441 -0.215782 11.036429 -2.556999 -0.098390 29 C -0.000525 -0.501950 -0.092134 -2.556999 11.545045 0.698732 30 C -0.000035 -0.011500 -0.361679 -0.098390 0.698732 14.948938 31 C 0.000012 -1.214024 -0.326673 1.091536 -0.637741 -11.914458 32 H -0.002237 0.018023 -0.041926 0.000296 -0.007640 -0.004033 33 H -0.005292 0.020548 -0.028997 0.006561 -0.013017 0.004150 34 H -0.011726 -0.002350 -0.011460 -0.000078 -0.002273 -0.000723 35 H -0.000320 0.005855 0.002677 0.001404 -0.009197 0.000712 36 H 0.001087 0.001873 0.000268 -0.000021 -0.000421 0.000161 37 H -0.000097 -0.002110 0.001406 0.000004 0.001994 0.000025 38 H -0.011467 -0.001564 0.006223 -0.000154 0.001040 0.001459 39 H 0.002542 -0.000219 0.000812 -0.000081 0.000885 -0.000048 40 H 0.000065 -0.000026 0.000061 -0.000002 0.000011 0.000000 41 H -0.002171 0.000004 -0.000035 0.000000 -0.000014 0.000000 42 H 0.026455 -0.000180 0.000457 -0.000044 0.000088 -0.000010 43 H 0.000127 0.022234 -0.059006 -0.014064 -0.008125 0.003786 44 H 0.435955 0.000007 -0.000085 0.000006 -0.000047 -0.000006 45 H -0.000010 0.380495 0.011056 0.091227 -0.032100 -0.034134 46 H 0.000265 -0.022209 0.426790 -0.039314 0.164186 -0.052649 47 H 0.000002 0.009749 0.012996 0.228888 0.073851 0.024292 48 H -0.000006 0.033514 0.003407 0.055522 0.240922 -0.010361 31 32 33 34 35 36 1 S -0.020710 -0.084386 -0.080657 -0.095885 0.023846 -0.018344 2 F 0.000000 0.001738 0.000247 -0.023437 0.000089 0.001403 3 F -0.000000 0.000065 0.000007 -0.000246 0.000013 -0.000670 4 O 0.000031 0.019111 0.011585 0.003122 -0.006141 0.005728 5 N 0.000046 -0.010330 0.140806 -0.046049 -0.001944 0.009106 6 N -0.001620 -0.021511 -0.020601 -0.028719 -0.006323 0.034055 7 N 0.000014 0.010223 -0.005523 0.022270 0.001534 0.002429 8 N 0.000001 -0.000021 0.010873 0.003532 0.000019 -0.000111 9 N -0.775328 0.000001 -0.000000 0.000000 0.000004 0.000000 10 C 0.007074 -0.799517 0.109025 -0.014592 -0.043834 0.090596 11 C -0.007851 0.740860 -0.112928 0.034270 0.069449 -0.279430 12 C -0.002726 0.189685 0.037907 0.237992 0.016599 -0.118731 13 C 0.000516 -0.600483 0.031388 0.092475 -0.070520 0.202272 14 C -0.000476 -0.235117 -0.039862 0.011475 0.364259 0.493491 15 C 0.067200 0.288375 -0.070535 0.200167 -0.037413 -0.154392 16 C -0.000124 -0.010421 0.037670 0.047654 0.009917 0.068689 17 C 0.000282 -0.066173 0.090775 -0.075043 0.011600 0.064004 18 C 0.286282 0.243010 -0.050032 -0.110907 0.046342 0.018532 19 C -0.000003 0.394633 -0.016589 -0.035649 -0.002787 -0.049488 20 C 0.000015 0.041089 0.008560 -0.007023 0.007466 -0.054825 21 C -0.000042 -0.003790 -0.022191 0.003693 0.000423 -0.001627 22 C -0.068669 -0.006884 0.050245 0.057805 -0.015115 0.004219 23 C 0.000000 -0.013969 0.013495 0.000239 0.000564 0.048192 24 C -2.429015 0.020603 0.021221 0.001987 0.008989 0.001250 25 C 0.000012 -0.002237 -0.005292 -0.011726 -0.000320 0.001087 26 C -1.214024 0.018023 0.020548 -0.002350 0.005855 0.001873 27 C -0.326673 -0.041926 -0.028997 -0.011460 0.002677 0.000268 28 C 1.091536 0.000296 0.006561 -0.000078 0.001404 -0.000021 29 C -0.637741 -0.007640 -0.013017 -0.002273 -0.009197 -0.000421 30 C -11.914458 -0.004033 0.004150 -0.000723 0.000712 0.000161 31 C 23.939294 -0.000519 0.000793 -0.000018 -0.000604 0.000009 32 H -0.000519 0.748053 -0.010445 -0.011179 0.007820 -0.028713 33 H 0.000793 -0.010445 0.599687 -0.040721 -0.001475 0.005845 34 H -0.000018 -0.011179 -0.040721 0.557876 -0.000614 -0.001572 35 H -0.000604 0.007820 -0.001475 -0.000614 0.488348 -0.033431 36 H 0.000009 -0.028713 0.005845 -0.001572 -0.033431 0.589566 37 H 0.000138 -0.011549 -0.002492 0.001245 -0.025860 -0.043239 38 H 0.000126 -0.006744 -0.002859 0.005634 0.004347 -0.004093 39 H -0.000001 -0.001638 0.003112 -0.003019 -0.003366 0.002349 40 H 0.000000 -0.002768 -0.000112 -0.000312 0.000012 -0.001110 41 H 0.000000 0.001914 -0.000446 0.001134 0.000557 -0.003176 42 H -0.000003 0.001806 -0.001787 -0.017635 0.000057 -0.000364 43 H 0.001584 0.000417 0.000531 0.001028 -0.000329 0.000426 44 H 0.000001 -0.000232 -0.000275 0.000412 -0.000031 0.000056 45 H 0.051960 -0.000321 -0.001643 0.000119 0.000159 -0.000037 46 H 0.062693 -0.002378 -0.001825 -0.001061 -0.003468 -0.000550 47 H -0.143447 0.000068 0.000031 -0.000000 -0.000034 -0.000001 48 H -0.129853 0.000159 -0.000212 0.000072 0.000399 0.000037 37 38 39 40 41 42 1 S 0.006294 0.002331 -0.000738 0.001006 -0.000181 0.005684 2 F -0.000644 -0.000117 0.000855 -0.014359 0.000599 -0.000083 3 F -0.000000 -0.000083 0.000822 -0.017712 -0.022986 -0.000088 4 O -0.002748 0.192953 0.020992 -0.000141 -0.000139 0.000057 5 N -0.001286 -0.038149 0.003604 -0.001016 -0.002520 -0.109834 6 N -0.013033 -0.008072 0.002492 -0.000099 -0.000050 0.000547 7 N -0.002379 0.016719 -0.015610 -0.001687 -0.000531 -0.001324 8 N 0.000021 0.005068 -0.000542 0.000209 0.000137 -0.055424 9 N -0.000001 0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 C -0.164635 0.083479 -0.056705 0.024422 0.044188 -0.018145 11 C 0.010707 -0.029413 0.038572 0.000165 0.008720 0.004585 12 C 0.020087 -0.115880 -0.005902 0.005558 0.024173 0.054334 13 C -0.034342 0.050643 -0.084751 0.049227 0.000802 -0.021304 14 C 0.430829 0.016904 0.004709 0.006092 -0.000107 -0.000613 15 C 0.155893 0.047794 0.018617 -0.008515 0.005439 -0.001774 16 C 0.003233 0.017064 0.050738 -0.271404 -0.009408 0.014964 17 C -0.027683 0.016509 0.355153 0.048827 0.006899 -0.006109 18 C -0.041645 -0.034316 0.003113 -0.000764 -0.000082 0.004110 19 C 0.016160 -0.023071 0.099482 0.769055 -0.085359 0.004608 20 C -0.001889 0.045841 -0.149773 -0.049114 0.548426 0.000223 21 C 0.000586 0.005166 0.007563 -0.001064 -0.000132 0.440561 22 C 0.002834 0.001569 -0.000220 -0.000352 0.000111 -0.002713 23 C -0.005039 0.014002 0.025264 -0.288853 -0.227946 0.004762 24 C -0.001924 -0.007128 -0.001280 -0.000022 0.000038 -0.000379 25 C -0.000097 -0.011467 0.002542 0.000065 -0.002171 0.026455 26 C -0.002110 -0.001564 -0.000219 -0.000026 0.000004 -0.000180 27 C 0.001406 0.006223 0.000812 0.000061 -0.000035 0.000457 28 C 0.000004 -0.000154 -0.000081 -0.000002 0.000000 -0.000044 29 C 0.001994 0.001040 0.000885 0.000011 -0.000014 0.000088 30 C 0.000025 0.001459 -0.000048 0.000000 0.000000 -0.000010 31 C 0.000138 0.000126 -0.000001 0.000000 0.000000 -0.000003 32 H -0.011549 -0.006744 -0.001638 -0.002768 0.001914 0.001806 33 H -0.002492 -0.002859 0.003112 -0.000112 -0.000446 -0.001787 34 H 0.001245 0.005634 -0.003019 -0.000312 0.001134 -0.017635 35 H -0.025860 0.004347 -0.003366 0.000012 0.000557 0.000057 36 H -0.043239 -0.004093 0.002349 -0.001110 -0.003176 -0.000364 37 H 0.555424 -0.001201 0.001122 0.000234 0.000184 -0.000049 38 H -0.001201 0.427468 -0.007771 -0.000020 0.000687 0.000717 39 H 0.001122 -0.007771 0.488409 0.002272 -0.018555 0.000645 40 H 0.000234 -0.000020 0.002272 0.486536 -0.001985 -0.000351 41 H 0.000184 0.000687 -0.018555 -0.001985 0.486011 -0.000319 42 H -0.000049 0.000717 0.000645 -0.000351 -0.000319 0.467796 43 H -0.000614 -0.000124 0.000002 -0.000011 0.000001 -0.000039 44 H 0.000017 -0.000936 0.000050 0.000014 -0.000100 0.000249 45 H 0.000039 0.000087 -0.000004 0.000000 0.000000 -0.000001 46 H 0.002021 -0.003084 0.000319 -0.000002 -0.000034 0.000033 47 H 0.000000 -0.000026 0.000001 0.000000 -0.000000 0.000000 48 H -0.000093 0.000071 -0.000008 -0.000000 0.000001 -0.000001 43 44 45 46 47 48 1 S -0.116999 -0.000056 0.031154 0.018009 -0.000875 -0.001086 2 F -0.000024 0.000023 -0.000001 -0.000017 0.000000 0.000000 3 F -0.000000 0.000002 -0.000000 0.000000 0.000000 -0.000000 4 O -0.000289 -0.001018 0.000106 0.001326 -0.000003 -0.000067 5 N -0.001125 0.000150 -0.000034 -0.001286 -0.000003 -0.000008 6 N -0.003514 0.000091 0.003193 0.038051 -0.000388 -0.002112 7 N 0.000135 -0.063796 0.000031 -0.000273 0.000000 0.000002 8 N -0.000002 -0.066203 0.000001 -0.000011 -0.000000 -0.000000 9 N 0.000013 -0.000000 -0.000703 -0.001060 0.002098 0.002746 10 C -0.003349 0.019242 0.006543 0.024278 -0.000522 -0.001668 11 C -0.026687 0.001275 0.003714 -0.018683 -0.000134 0.002338 12 C -0.002473 -0.012610 -0.001876 -0.004470 0.000222 0.000319 13 C 0.004395 0.001965 0.000496 -0.007678 -0.000040 0.000103 14 C 0.005116 0.000580 -0.000676 0.001999 0.000031 0.000537 15 C 0.084372 -0.000381 -0.021806 -0.012543 0.000045 -0.002680 16 C 0.000398 -0.002535 -0.000133 -0.007101 0.000006 0.000148 17 C -0.001781 -0.003515 0.000192 0.007960 -0.000011 -0.000390 18 C -0.143892 0.000252 -0.004214 -0.035511 -0.009591 0.002378 19 C -0.000657 0.000296 0.000004 -0.000298 0.000001 0.000015 20 C -0.000151 -0.002320 -0.000001 0.001672 -0.000000 -0.000070 21 C -0.000794 0.025897 0.000000 -0.000143 0.000003 0.000013 22 C 0.543904 0.000016 -0.061582 0.015293 0.025800 0.003726 23 C 0.000067 -0.000100 -0.000003 0.000024 -0.000000 -0.000005 24 C -0.036787 0.000097 -0.045633 -0.188821 0.067220 0.089082 25 C 0.000127 0.435955 -0.000010 0.000265 0.000002 -0.000006 26 C 0.022234 0.000007 0.380495 -0.022209 0.009749 0.033514 27 C -0.059006 -0.000085 0.011056 0.426790 0.012996 0.003407 28 C -0.014064 0.000006 0.091227 -0.039314 0.228888 0.055522 29 C -0.008125 -0.000047 -0.032100 0.164186 0.073851 0.240922 30 C 0.003786 -0.000006 -0.034134 -0.052649 0.024292 -0.010361 31 C 0.001584 0.000001 0.051960 0.062693 -0.143447 -0.129853 32 H 0.000417 -0.000232 -0.000321 -0.002378 0.000068 0.000159 33 H 0.000531 -0.000275 -0.001643 -0.001825 0.000031 -0.000212 34 H 0.001028 0.000412 0.000119 -0.001061 -0.000000 0.000072 35 H -0.000329 -0.000031 0.000159 -0.003468 -0.000034 0.000399 36 H 0.000426 0.000056 -0.000037 -0.000550 -0.000001 0.000037 37 H -0.000614 0.000017 0.000039 0.002021 0.000000 -0.000093 38 H -0.000124 -0.000936 0.000087 -0.003084 -0.000026 0.000071 39 H 0.000002 0.000050 -0.000004 0.000319 0.000001 -0.000008 40 H -0.000011 0.000014 0.000000 -0.000002 0.000000 -0.000000 41 H 0.000001 -0.000100 0.000000 -0.000034 -0.000000 0.000001 42 H -0.000039 0.000249 -0.000001 0.000033 0.000000 -0.000001 43 H 0.426931 0.000003 -0.021956 0.000951 0.004264 -0.000307 44 H 0.000003 0.461801 -0.000002 0.000019 0.000000 -0.000000 45 H -0.021956 -0.000002 0.570087 -0.006308 -0.033457 0.003665 46 H 0.000951 0.000019 -0.006308 0.529842 0.003554 -0.030824 47 H 0.004264 0.000000 -0.033457 0.003554 0.499615 -0.003880 48 H -0.000307 -0.000000 0.003665 -0.030824 -0.003880 0.501498 Mulliken charges: 1 1 S -0.150445 2 F -0.119009 3 F -0.182075 4 O -0.191267 5 N 0.193944 6 N 0.317671 7 N -0.174549 8 N -0.220333 9 N -0.254918 10 C 1.035542 11 C 0.013035 12 C -1.150230 13 C 0.790103 14 C -0.884857 15 C 0.207539 16 C -1.290077 17 C 0.030115 18 C -0.107118 19 C 0.281656 20 C -0.179807 21 C -0.009894 22 C -0.171991 23 C -0.795198 24 C 1.012544 25 C -0.088988 26 C -0.468661 27 C -0.192074 28 C -0.698218 29 C -0.719091 30 C 2.096058 31 C -1.835702 32 H 0.256978 33 H 0.325457 34 H 0.258087 35 H 0.189345 36 H 0.148702 37 H 0.174052 38 H 0.332372 39 H 0.215739 40 H 0.268035 41 H 0.246251 42 H 0.205834 43 H 0.342412 44 H 0.205775 45 H 0.112306 46 H 0.142316 47 H 0.239674 48 H 0.242960 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.150445 2 F -0.119009 3 F -0.182075 4 O 0.141105 5 N 0.193944 6 N 0.317671 7 N -0.174549 8 N -0.220333 9 N -0.254918 10 C 1.035542 11 C 0.270013 12 C -0.566686 13 C 0.790103 14 C -0.372758 15 C 0.207539 16 C -1.290077 17 C 0.245854 18 C -0.107118 19 C 0.549691 20 C 0.066444 21 C 0.195940 22 C 0.170421 23 C -0.795198 24 C 1.012544 25 C 0.116787 26 C -0.356355 27 C -0.049758 28 C -0.458543 29 C -0.476131 30 C 2.096058 31 C -1.835702 APT charges: 1 1 S -0.201961 2 F -0.735365 3 F -0.789732 4 O -0.927931 5 N -0.367820 6 N -0.696206 7 N -0.462092 8 N -0.660721 9 N -0.727306 10 C 0.725158 11 C 0.079611 12 C 0.331202 13 C -0.248559 14 C 0.007671 15 C 0.499735 16 C 0.798393 17 C 0.029395 18 C 0.065507 19 C -0.280248 20 C -0.213816 21 C 0.429087 22 C -0.024547 23 C 0.905566 24 C 0.465596 25 C 0.348201 26 C -0.259803 27 C -0.284537 28 C 0.101941 29 C 0.126301 30 C -0.227245 31 C 0.651030 32 H 0.005797 33 H -0.014180 34 H 0.055397 35 H 0.021965 36 H -0.012315 37 H -0.014435 38 H 0.511080 39 H 0.117560 40 H 0.120261 41 H 0.088696 42 H 0.125247 43 H 0.129429 44 H 0.091895 45 H 0.068117 46 H 0.108253 47 H 0.072075 48 H 0.068652 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.201961 2 F -0.735365 3 F -0.789732 4 O -0.416851 5 N -0.367820 6 N -0.696206 7 N -0.462092 8 N -0.660721 9 N -0.727306 10 C 0.725158 11 C 0.085408 12 C 0.372419 13 C -0.248559 14 C 0.002886 15 C 0.499735 16 C 0.798393 17 C 0.146955 18 C 0.065507 19 C -0.159987 20 C -0.125120 21 C 0.554334 22 C 0.104882 23 C 0.905566 24 C 0.465596 25 C 0.440096 26 C -0.191685 27 C -0.176285 28 C 0.174016 29 C 0.194953 30 C -0.227245 31 C 0.651030 Electronic spatial extent (au): = 17716.4576 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4337 Y= -3.7969 Z= 5.8368 Tot= 8.8323 Quadrupole moment (field-independent basis, Debye-Ang): XX= -271.1008 YY= -196.9275 ZZ= -170.3491 XY= -4.5938 XZ= 27.8717 YZ= -5.9527 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.3084 YY= 15.8650 ZZ= 42.4434 XY= -4.5938 XZ= 27.8717 YZ= -5.9527 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -665.2289 YYY= 0.1657 ZZZ= -33.9223 XYY= 19.0697 XXY= -134.2266 XXZ= 250.5371 XZZ= -21.9761 YZZ= 13.4933 YYZ= -40.7391 XYZ= 37.0573 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28224.5154 YYYY= -3220.7069 ZZZZ= -1996.1537 XXXY= -727.7821 XXXZ= 1782.7871 YYYX= 419.4570 YYYZ= -55.2478 ZZZX= 69.2444 ZZZY= 94.1118 XXYY= -4146.7489 XXZZ= -3565.4978 YYZZ= -872.2464 XXYZ= 69.0028 YYXZ= 83.9349 ZZXY= -46.5200 N-N= 3.072401425131D+03 E-N=-1.035261390678D+04 KE= 1.789676156477D+03 Exact polarizability: 565.807 50.925 315.532 -47.982 -49.354 436.065 Approx polarizability: 608.548 58.189 348.852 -59.027 -68.096 536.359 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0015 -0.0014 -0.0012 2.1750 4.1487 8.5009 Low frequencies --- 13.6086 19.4477 24.0187 Diagonal vibrational polarizability: 72.2265241 190.1062731 87.7625588 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 13.5247 19.3174 23.9089 Red. masses -- 8.6623 3.8991 7.9335 Frc consts -- 0.0009 0.0009 0.0027 IR Inten -- 0.6833 0.0697 0.6817 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.15 -0.04 -0.00 -0.04 -0.02 -0.03 0.02 -0.11 2 9 0.03 0.05 0.04 0.00 -0.02 -0.00 0.11 0.01 0.02 3 9 -0.07 0.09 0.15 -0.02 0.05 0.02 -0.07 -0.05 0.22 4 8 -0.01 -0.11 -0.08 0.00 -0.02 -0.01 -0.07 0.05 -0.12 5 7 0.11 -0.01 -0.10 0.03 -0.02 0.00 -0.03 0.01 -0.05 6 7 -0.02 -0.05 -0.01 -0.01 -0.02 -0.01 0.03 0.05 -0.08 7 7 0.12 -0.05 -0.12 0.03 -0.01 0.01 -0.13 0.02 -0.07 8 7 0.18 0.05 -0.13 0.04 -0.00 0.02 -0.08 -0.04 0.04 9 7 -0.07 0.26 0.10 -0.01 0.04 0.02 0.16 -0.14 0.18 10 6 0.01 -0.05 -0.04 0.00 -0.02 -0.01 -0.01 0.03 -0.09 11 6 -0.02 -0.06 -0.02 -0.01 -0.02 -0.02 0.02 0.04 -0.13 12 6 0.07 -0.03 -0.08 0.02 -0.02 -0.00 0.03 0.03 -0.10 13 6 -0.01 -0.02 0.01 -0.00 -0.00 -0.00 -0.02 0.01 -0.01 14 6 -0.04 -0.08 -0.01 -0.01 -0.02 -0.02 0.05 0.08 -0.17 15 6 -0.02 -0.08 -0.02 -0.00 -0.03 -0.02 0.01 0.04 -0.11 16 6 0.00 0.03 0.05 -0.00 0.00 0.00 0.04 -0.00 0.04 17 6 -0.04 -0.04 0.02 -0.01 0.01 0.00 -0.10 -0.00 0.02 18 6 -0.02 -0.07 -0.01 -0.01 -0.01 -0.01 0.00 0.04 -0.05 19 6 -0.01 0.07 0.10 -0.01 0.02 0.01 0.02 -0.02 0.12 20 6 -0.06 -0.00 0.07 -0.01 0.03 0.01 -0.12 -0.02 0.09 21 6 0.14 0.05 -0.10 0.03 -0.01 0.01 0.00 -0.02 0.02 22 6 -0.02 -0.12 -0.02 -0.01 -0.02 -0.01 -0.03 0.03 -0.06 23 6 -0.05 0.05 0.10 -0.01 0.04 0.01 -0.05 -0.03 0.14 24 6 -0.03 -0.02 0.02 -0.01 0.01 -0.01 0.03 0.03 -0.00 25 6 0.16 -0.01 -0.14 0.04 -0.00 0.02 -0.16 -0.01 -0.02 26 6 -0.02 -0.08 0.02 -0.07 0.24 0.03 -0.00 0.01 0.04 27 6 -0.05 0.11 0.04 0.05 -0.21 -0.04 0.09 0.02 0.00 28 6 -0.03 -0.02 0.04 -0.07 0.25 0.04 0.03 -0.03 0.09 29 6 -0.06 0.18 0.06 0.05 -0.21 -0.03 0.12 -0.02 0.05 30 6 -0.05 0.12 0.06 -0.01 0.02 0.01 0.09 -0.05 0.09 31 6 -0.06 0.19 0.08 -0.01 0.03 0.02 0.13 -0.10 0.14 32 1 -0.03 -0.04 -0.02 -0.01 -0.02 -0.02 0.03 -0.00 -0.16 33 1 0.08 -0.06 -0.10 0.02 -0.03 -0.01 0.03 0.06 -0.16 34 1 0.07 0.02 -0.06 0.01 -0.02 -0.00 0.10 0.02 -0.07 35 1 -0.03 -0.11 -0.01 -0.01 -0.02 -0.02 0.06 0.12 -0.14 36 1 -0.04 -0.06 -0.01 -0.01 -0.01 -0.02 0.06 0.09 -0.19 37 1 -0.07 -0.09 0.00 -0.02 -0.02 -0.03 0.05 0.07 -0.20 38 1 0.02 -0.10 -0.09 0.01 -0.01 -0.00 -0.11 0.04 -0.12 39 1 -0.06 -0.08 -0.01 -0.01 0.01 0.00 -0.15 0.01 -0.03 40 1 -0.00 0.11 0.13 -0.01 0.02 0.01 0.07 -0.03 0.16 41 1 -0.09 -0.02 0.07 -0.02 0.05 0.01 -0.18 -0.03 0.11 42 1 0.14 0.09 -0.08 0.03 -0.01 0.01 0.08 -0.03 0.05 43 1 -0.02 -0.15 -0.02 -0.00 -0.03 -0.02 -0.05 0.01 -0.04 44 1 0.18 -0.03 -0.16 0.05 0.00 0.02 -0.24 -0.01 -0.02 45 1 -0.01 -0.19 0.00 -0.13 0.43 0.06 -0.05 0.02 0.04 46 1 -0.05 0.16 0.03 0.09 -0.39 -0.07 0.11 0.03 -0.03 47 1 -0.03 -0.07 0.04 -0.12 0.43 0.07 0.01 -0.05 0.12 48 1 -0.07 0.28 0.07 0.09 -0.38 -0.05 0.17 -0.03 0.05 4 5 6 A A A Frequencies -- 36.4032 41.9125 49.1370 Red. masses -- 9.7795 6.9097 7.6977 Frc consts -- 0.0076 0.0072 0.0110 IR Inten -- 0.2142 2.5122 0.2845 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.05 0.05 0.03 -0.10 -0.01 -0.09 0.23 0.04 2 9 0.03 -0.12 -0.04 -0.04 0.31 0.06 -0.00 0.02 -0.03 3 9 -0.05 0.39 0.06 0.05 -0.01 -0.05 -0.02 0.07 -0.01 4 8 0.06 -0.07 0.01 0.04 0.01 -0.01 0.01 -0.08 -0.06 5 7 -0.05 -0.09 -0.02 -0.02 0.01 0.01 0.05 -0.08 0.01 6 7 0.04 -0.05 0.02 0.01 -0.01 0.01 0.01 -0.13 -0.04 7 7 -0.10 -0.10 -0.04 -0.20 -0.03 -0.07 -0.08 -0.10 -0.04 8 7 -0.23 -0.21 -0.12 -0.09 -0.05 0.10 0.19 0.01 0.24 9 7 0.01 0.04 -0.03 -0.02 0.09 0.00 -0.04 0.04 0.00 10 6 0.04 -0.07 0.01 0.03 0.03 -0.00 0.01 -0.08 -0.06 11 6 0.05 -0.05 0.03 0.00 0.02 0.02 0.01 -0.09 -0.06 12 6 0.01 -0.05 -0.00 0.06 0.05 -0.02 0.06 -0.09 -0.05 13 6 0.04 -0.04 -0.01 0.03 0.04 -0.01 0.01 -0.05 -0.05 14 6 0.05 -0.07 0.05 -0.02 -0.01 0.04 0.03 -0.07 -0.07 15 6 0.04 -0.03 0.03 0.01 -0.01 0.01 -0.01 -0.05 -0.03 16 6 0.02 -0.02 -0.01 -0.00 0.17 0.02 -0.00 0.00 -0.03 17 6 0.03 0.07 0.02 0.08 -0.11 -0.05 0.01 -0.08 -0.06 18 6 0.04 -0.00 0.02 0.02 -0.07 -0.01 -0.03 0.03 0.00 19 6 -0.00 0.11 0.00 -0.00 0.16 0.01 -0.01 0.05 -0.02 20 6 0.00 0.20 0.03 0.09 -0.13 -0.06 0.00 -0.05 -0.04 21 6 -0.13 -0.16 -0.07 0.04 -0.00 0.11 0.21 -0.02 0.18 22 6 0.04 0.05 0.04 0.04 -0.13 -0.02 -0.09 0.23 0.05 23 6 -0.02 0.23 0.03 0.05 0.01 -0.03 -0.01 0.02 -0.02 24 6 0.04 -0.01 0.01 0.02 -0.06 -0.01 -0.02 -0.01 0.00 25 6 -0.20 -0.17 -0.10 -0.24 -0.07 -0.01 0.01 -0.04 0.10 26 6 0.05 -0.02 -0.00 0.01 -0.03 -0.01 -0.01 -0.03 -0.00 27 6 0.02 0.01 0.01 0.02 -0.07 -0.01 -0.02 0.01 0.00 28 6 0.04 -0.01 -0.01 0.00 0.00 -0.00 -0.02 -0.02 -0.00 29 6 0.01 0.02 0.00 0.01 -0.04 -0.01 -0.03 0.01 0.00 30 6 0.02 0.01 -0.01 0.00 -0.00 -0.00 -0.02 0.00 0.00 31 6 0.02 0.03 -0.02 -0.01 0.05 0.00 -0.03 0.02 0.00 32 1 0.05 -0.04 0.04 -0.01 0.06 0.03 -0.00 -0.09 -0.07 33 1 0.00 0.00 -0.01 0.06 0.09 -0.09 0.06 -0.09 -0.10 34 1 0.03 -0.05 0.00 0.14 0.04 0.01 0.10 -0.10 -0.04 35 1 0.05 -0.09 0.04 -0.02 -0.04 0.03 0.05 -0.07 -0.05 36 1 0.05 -0.08 0.05 -0.03 -0.00 0.05 0.04 -0.07 -0.09 37 1 0.05 -0.07 0.06 -0.04 -0.01 0.06 0.02 -0.08 -0.06 38 1 0.03 -0.08 -0.01 -0.05 -0.01 -0.07 -0.03 -0.09 -0.08 39 1 0.04 0.05 0.02 0.11 -0.21 -0.07 0.02 -0.13 -0.07 40 1 -0.02 0.13 0.00 -0.03 0.27 0.04 -0.02 0.10 -0.00 41 1 -0.00 0.29 0.05 0.12 -0.25 -0.10 0.01 -0.07 -0.05 42 1 -0.12 -0.17 -0.07 0.18 0.02 0.18 0.34 0.01 0.25 43 1 0.03 0.10 0.05 0.05 -0.19 -0.04 -0.13 0.40 0.10 44 1 -0.26 -0.20 -0.13 -0.38 -0.10 -0.05 -0.06 -0.04 0.11 45 1 0.06 -0.04 -0.00 0.01 -0.02 -0.00 -0.00 -0.06 -0.01 46 1 0.01 0.02 0.02 0.02 -0.09 -0.01 -0.03 0.02 0.01 47 1 0.05 -0.02 -0.02 -0.00 0.03 -0.00 -0.01 -0.04 -0.01 48 1 0.00 0.03 0.00 0.01 -0.04 -0.01 -0.03 0.03 0.01 7 8 9 A A A Frequencies -- 57.1312 67.4502 71.7004 Red. masses -- 9.5663 6.1100 7.0921 Frc consts -- 0.0184 0.0164 0.0215 IR Inten -- 0.7127 0.7886 0.5678 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 0.17 0.02 -0.02 0.05 -0.03 0.10 0.04 -0.03 2 9 0.05 -0.02 0.01 -0.05 0.19 0.06 -0.15 -0.03 0.02 3 9 0.03 -0.10 0.03 -0.01 0.02 0.02 -0.08 0.07 -0.06 4 8 0.00 0.07 0.01 -0.01 -0.01 -0.00 -0.06 -0.05 0.06 5 7 -0.01 0.05 0.01 0.04 -0.05 0.05 -0.08 -0.01 0.01 6 7 0.04 -0.16 -0.05 -0.00 -0.04 -0.05 0.00 0.01 -0.08 7 7 0.04 0.08 0.04 0.23 0.08 0.19 -0.05 -0.05 -0.01 8 7 -0.10 -0.01 -0.07 -0.11 -0.16 -0.07 0.07 0.10 0.02 9 7 -0.08 0.40 0.10 0.04 -0.04 0.04 0.19 0.06 0.22 10 6 0.00 0.06 0.01 0.00 -0.03 -0.01 -0.07 -0.04 0.06 11 6 -0.01 0.05 -0.01 -0.00 -0.04 -0.04 -0.03 -0.01 0.09 12 6 0.00 0.06 0.01 0.03 -0.06 0.02 -0.11 -0.03 0.05 13 6 0.00 0.06 0.02 -0.00 -0.02 0.00 -0.07 -0.06 0.03 14 6 -0.04 0.07 -0.03 -0.01 -0.02 -0.06 -0.12 -0.10 0.16 15 6 -0.00 0.00 -0.02 -0.00 -0.04 -0.05 0.02 0.03 -0.02 16 6 0.03 -0.00 0.01 -0.03 0.09 0.03 -0.11 -0.03 0.01 17 6 -0.02 0.09 0.03 0.02 -0.13 -0.03 -0.03 -0.08 0.01 18 6 0.03 -0.16 -0.04 -0.02 0.02 -0.04 0.04 0.00 -0.12 19 6 0.04 -0.05 0.02 -0.03 0.11 0.04 -0.11 0.01 -0.02 20 6 -0.01 0.04 0.04 0.02 -0.13 -0.02 -0.03 -0.04 -0.02 21 6 -0.09 -0.00 -0.06 -0.16 -0.19 -0.11 -0.00 0.08 0.03 22 6 -0.02 -0.00 -0.00 -0.03 0.08 -0.02 0.09 0.01 -0.11 23 6 0.02 -0.04 0.03 -0.01 0.00 0.01 -0.07 0.01 -0.03 24 6 0.05 -0.25 -0.05 -0.01 0.03 -0.03 0.05 -0.01 -0.12 25 6 -0.01 0.04 -0.01 0.14 0.01 0.12 0.04 0.02 -0.00 26 6 0.04 -0.23 -0.04 -0.02 0.02 -0.02 0.02 -0.02 -0.08 27 6 0.07 -0.27 -0.05 0.00 0.04 -0.03 0.11 0.01 -0.11 28 6 0.02 -0.14 -0.01 -0.01 0.01 -0.00 0.04 -0.02 -0.02 29 6 0.05 -0.18 -0.03 0.01 0.04 -0.01 0.14 0.02 -0.06 30 6 0.02 -0.08 -0.00 0.01 0.02 0.00 0.10 0.01 -0.01 31 6 -0.03 0.16 0.04 0.02 -0.01 0.02 0.14 0.03 0.09 32 1 -0.01 0.04 -0.02 -0.00 -0.05 -0.04 0.03 0.04 0.17 33 1 -0.00 0.06 0.02 0.03 -0.07 0.00 -0.12 -0.04 0.10 34 1 -0.00 0.06 0.01 0.04 -0.08 0.01 -0.16 -0.01 0.04 35 1 -0.04 0.07 -0.03 -0.02 -0.01 -0.06 -0.21 -0.13 0.06 36 1 -0.04 0.09 -0.03 -0.01 -0.02 -0.05 -0.15 -0.17 0.27 37 1 -0.05 0.05 -0.05 -0.00 -0.02 -0.08 -0.05 -0.06 0.19 38 1 0.03 0.07 0.03 0.07 0.01 0.06 -0.07 -0.05 0.05 39 1 -0.04 0.14 0.04 0.05 -0.21 -0.05 -0.00 -0.11 0.02 40 1 0.06 -0.11 0.01 -0.06 0.21 0.07 -0.14 0.05 -0.03 41 1 -0.03 0.06 0.05 0.04 -0.22 -0.05 0.00 -0.05 -0.03 42 1 -0.15 -0.03 -0.10 -0.33 -0.31 -0.24 -0.01 0.13 0.05 43 1 -0.04 0.05 0.02 -0.04 0.14 -0.01 0.13 0.01 -0.14 44 1 0.01 0.05 0.00 0.24 0.09 0.20 0.08 0.00 -0.02 45 1 0.04 -0.24 -0.04 -0.03 0.01 -0.02 -0.02 -0.03 -0.08 46 1 0.08 -0.31 -0.06 0.01 0.06 -0.04 0.13 0.03 -0.15 47 1 0.01 -0.08 0.00 -0.02 -0.00 0.01 0.02 -0.03 0.02 48 1 0.06 -0.16 -0.02 0.02 0.04 -0.01 0.18 0.04 -0.05 10 11 12 A A A Frequencies -- 93.2002 119.9294 138.6154 Red. masses -- 5.9062 4.1978 8.4266 Frc consts -- 0.0302 0.0356 0.0954 IR Inten -- 3.6966 3.4154 6.3610 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.03 0.02 0.01 -0.01 0.02 -0.01 0.01 0.05 2 9 -0.03 -0.02 -0.03 0.09 -0.01 -0.07 0.17 -0.08 -0.03 3 9 -0.10 0.13 0.05 -0.01 -0.01 0.04 0.06 0.14 0.10 4 8 -0.06 0.03 -0.04 0.02 -0.08 -0.12 0.10 0.07 0.08 5 7 -0.11 -0.01 -0.05 -0.01 0.02 -0.08 -0.11 0.03 -0.02 6 7 0.05 0.10 0.07 -0.01 0.03 0.02 -0.05 -0.10 -0.00 7 7 -0.02 0.05 0.01 0.00 0.15 0.02 -0.06 0.04 -0.01 8 7 0.04 0.10 0.05 -0.04 -0.01 0.12 -0.01 0.11 0.00 9 7 -0.07 0.10 -0.13 -0.00 0.01 0.01 0.08 -0.11 0.30 10 6 -0.04 -0.02 -0.04 0.01 0.00 -0.08 0.04 0.03 0.02 11 6 0.06 0.03 -0.03 -0.02 0.02 0.06 0.00 0.00 0.01 12 6 -0.12 -0.01 -0.04 0.04 0.05 -0.13 -0.09 0.04 0.03 13 6 -0.02 -0.11 -0.06 0.01 0.00 -0.07 0.09 -0.05 -0.04 14 6 0.21 0.08 -0.06 -0.09 -0.17 0.20 0.06 0.06 -0.03 15 6 0.03 0.08 0.04 -0.01 0.03 0.03 -0.03 -0.04 0.04 16 6 -0.03 -0.04 -0.03 0.04 -0.01 -0.05 0.12 -0.05 -0.01 17 6 -0.02 -0.20 -0.07 -0.02 0.02 -0.06 0.12 -0.16 -0.06 18 6 0.05 0.01 0.08 -0.00 0.00 0.01 -0.04 -0.09 -0.04 19 6 -0.06 0.03 0.00 0.04 -0.02 -0.02 0.11 -0.00 0.03 20 6 -0.04 -0.15 -0.05 -0.04 0.02 -0.02 0.11 -0.16 -0.03 21 6 -0.07 0.03 -0.02 -0.04 -0.08 -0.02 -0.08 0.08 -0.02 22 6 0.03 -0.06 0.05 0.02 -0.03 0.00 0.00 -0.05 -0.02 23 6 -0.06 0.00 0.00 -0.00 -0.00 0.00 0.10 -0.01 0.03 24 6 0.06 -0.03 0.07 -0.00 -0.00 0.00 -0.08 -0.04 -0.09 25 6 0.07 0.11 0.07 -0.01 0.13 0.14 0.00 0.08 0.01 26 6 0.08 -0.04 0.05 -0.00 -0.00 0.00 -0.10 -0.00 -0.09 27 6 0.04 -0.07 0.06 -0.00 -0.00 0.00 -0.12 -0.01 -0.09 28 6 0.07 -0.04 0.01 -0.00 -0.01 0.00 -0.12 0.05 -0.10 29 6 0.03 -0.08 0.03 -0.00 -0.01 0.00 -0.14 0.05 -0.10 30 6 0.04 -0.05 0.01 -0.00 -0.01 0.00 -0.14 0.06 -0.10 31 6 -0.00 0.02 -0.05 -0.00 -0.00 0.00 -0.07 -0.00 0.02 32 1 0.05 -0.03 -0.08 -0.03 0.15 0.13 -0.04 -0.02 -0.04 33 1 -0.13 -0.00 0.01 0.05 0.08 -0.20 -0.11 0.08 0.11 34 1 -0.15 -0.03 -0.06 0.12 0.05 -0.10 -0.14 0.04 0.01 35 1 0.23 0.15 0.00 -0.12 -0.31 0.10 0.11 0.10 0.03 36 1 0.25 0.02 -0.13 -0.12 -0.22 0.28 0.08 0.09 -0.11 37 1 0.26 0.10 -0.06 -0.10 -0.13 0.34 0.03 0.05 -0.06 38 1 -0.08 0.03 -0.02 0.06 -0.08 -0.17 0.04 0.06 0.06 39 1 -0.01 -0.27 -0.10 -0.05 0.03 -0.08 0.13 -0.21 -0.08 40 1 -0.07 0.13 0.04 0.07 -0.04 -0.00 0.10 0.06 0.05 41 1 -0.03 -0.20 -0.06 -0.07 0.04 -0.00 0.10 -0.22 -0.04 42 1 -0.12 0.00 -0.06 -0.04 -0.19 -0.07 -0.11 0.10 -0.02 43 1 0.03 -0.14 0.05 0.03 -0.06 -0.01 0.02 -0.03 -0.03 44 1 0.15 0.16 0.12 -0.01 0.23 0.24 0.05 0.10 0.02 45 1 0.10 -0.02 0.05 -0.00 0.00 0.00 -0.08 -0.02 -0.10 46 1 0.03 -0.08 0.08 -0.01 -0.00 0.00 -0.13 -0.02 -0.07 47 1 0.09 -0.03 -0.01 -0.00 -0.01 -0.00 -0.12 0.07 -0.12 48 1 0.00 -0.10 0.03 -0.00 -0.01 0.00 -0.16 0.07 -0.10 13 14 15 A A A Frequencies -- 145.4622 158.7897 182.5516 Red. masses -- 8.1244 6.0521 6.9417 Frc consts -- 0.1013 0.0899 0.1363 IR Inten -- 9.7785 4.4039 2.6430 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.07 0.04 0.05 0.04 0.11 -0.02 0.03 -0.01 2 9 -0.02 0.02 0.00 -0.11 0.06 0.01 -0.09 -0.21 0.04 3 9 0.00 -0.03 -0.03 -0.05 -0.09 -0.05 -0.03 0.15 -0.06 4 8 -0.02 -0.04 -0.04 -0.06 -0.06 -0.08 -0.11 0.03 -0.06 5 7 0.09 -0.02 0.02 0.03 -0.00 -0.04 0.26 0.15 0.05 6 7 -0.09 0.26 0.09 0.03 -0.11 0.06 -0.01 0.03 -0.01 7 7 0.05 -0.03 0.00 0.01 0.04 -0.02 0.10 0.15 0.00 8 7 0.01 -0.09 -0.00 -0.00 -0.03 0.03 -0.08 -0.10 -0.02 9 7 0.03 0.20 0.29 0.11 -0.13 0.11 -0.01 -0.03 -0.00 10 6 0.00 -0.02 -0.01 -0.02 -0.02 -0.03 -0.01 0.07 0.02 11 6 0.01 0.00 0.01 0.03 0.00 0.01 -0.01 0.08 0.01 12 6 0.07 -0.03 -0.02 0.04 0.01 -0.07 0.19 0.10 -0.03 13 6 -0.01 0.01 0.00 -0.05 0.01 0.00 -0.02 -0.01 0.09 14 6 0.17 0.03 0.00 0.22 0.07 -0.04 -0.05 0.07 0.02 15 6 -0.04 0.08 0.08 0.01 0.00 0.09 -0.01 0.05 -0.00 16 6 -0.01 0.01 -0.00 -0.07 0.02 -0.00 -0.04 -0.09 0.04 17 6 -0.01 0.04 0.01 -0.09 0.09 0.03 0.04 -0.15 0.04 18 6 -0.07 0.23 0.05 0.06 -0.16 0.02 -0.00 -0.03 -0.01 19 6 -0.01 -0.00 -0.01 -0.07 -0.00 -0.02 -0.04 -0.06 -0.02 20 6 -0.01 0.05 0.01 -0.09 0.11 0.02 0.07 -0.19 -0.03 21 6 0.07 -0.06 0.02 0.02 -0.05 -0.02 0.15 -0.00 0.03 22 6 -0.00 0.11 0.03 0.08 -0.13 0.03 -0.00 -0.05 -0.02 23 6 -0.01 0.01 -0.01 -0.08 0.01 -0.02 -0.00 -0.05 -0.03 24 6 -0.08 0.12 -0.03 0.03 -0.10 -0.02 -0.00 -0.03 -0.01 25 6 0.00 -0.07 -0.01 -0.01 0.02 0.03 -0.11 -0.00 -0.03 26 6 -0.04 0.00 -0.08 0.03 -0.01 -0.04 -0.01 -0.02 0.00 27 6 -0.09 -0.01 -0.06 -0.02 -0.03 -0.02 -0.01 -0.02 -0.00 28 6 -0.02 -0.17 -0.13 -0.01 0.11 -0.06 -0.02 0.02 0.01 29 6 -0.06 -0.17 -0.12 -0.06 0.10 -0.04 -0.01 0.02 0.01 30 6 -0.04 -0.21 -0.14 -0.05 0.14 -0.06 -0.02 0.03 0.01 31 6 -0.03 -0.06 -0.01 -0.01 0.05 -0.02 -0.02 0.01 0.01 32 1 -0.02 -0.04 -0.04 -0.01 -0.06 -0.06 -0.01 0.09 0.03 33 1 0.09 -0.05 -0.07 0.05 0.00 -0.14 0.23 0.01 -0.17 34 1 0.11 -0.03 -0.00 0.10 0.02 -0.04 0.27 0.15 0.03 35 1 0.26 0.07 0.09 0.39 0.11 0.12 -0.09 0.07 -0.01 36 1 0.22 0.02 -0.12 0.30 0.13 -0.24 -0.06 0.05 0.06 37 1 0.15 0.03 0.03 0.14 0.04 -0.02 -0.02 0.08 0.01 38 1 0.01 -0.03 -0.03 -0.03 -0.06 -0.09 -0.08 0.04 -0.06 39 1 -0.02 0.06 0.02 -0.10 0.13 0.03 0.08 -0.20 0.06 40 1 -0.01 -0.02 -0.02 -0.06 -0.04 -0.03 -0.08 -0.03 -0.03 41 1 -0.01 0.07 0.01 -0.09 0.17 0.03 0.13 -0.26 -0.06 42 1 0.09 -0.07 0.02 0.04 -0.10 -0.03 0.25 -0.04 0.06 43 1 0.04 0.04 -0.01 0.10 -0.14 0.02 0.00 -0.09 -0.02 44 1 -0.04 -0.08 -0.02 -0.03 0.05 0.06 -0.28 -0.04 -0.07 45 1 -0.02 0.06 -0.07 0.07 -0.03 -0.04 -0.02 -0.02 0.00 46 1 -0.12 0.03 -0.02 -0.03 -0.07 -0.00 -0.00 -0.03 -0.00 47 1 0.01 -0.21 -0.17 -0.01 0.16 -0.08 -0.02 0.03 0.01 48 1 -0.08 -0.23 -0.13 -0.10 0.12 -0.04 -0.01 0.03 0.01 16 17 18 A A A Frequencies -- 196.7271 214.1627 223.6933 Red. masses -- 6.1371 4.0794 1.8513 Frc consts -- 0.1399 0.1102 0.0546 IR Inten -- 2.1490 4.6841 0.0371 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.06 -0.02 0.06 0.04 0.02 -0.03 0.04 -0.04 2 9 -0.11 -0.04 0.16 0.02 0.01 0.00 -0.01 0.02 0.05 3 9 0.09 0.03 -0.11 0.02 0.01 0.00 0.05 0.01 -0.03 4 8 -0.02 -0.13 -0.03 0.01 -0.04 0.01 -0.02 -0.01 -0.02 5 7 -0.10 0.01 -0.17 0.00 -0.01 0.00 -0.03 -0.04 -0.03 6 7 0.01 -0.09 -0.03 -0.10 0.04 -0.04 0.00 0.08 -0.02 7 7 -0.08 0.13 -0.09 0.00 -0.01 0.00 -0.01 -0.03 -0.01 8 7 -0.01 0.08 0.07 0.00 -0.01 0.00 0.02 -0.00 0.01 9 7 -0.02 0.05 -0.01 -0.12 -0.01 -0.13 -0.02 -0.03 0.01 10 6 0.03 -0.06 0.04 -0.00 -0.01 0.01 0.00 -0.02 -0.00 11 6 0.02 -0.09 -0.02 -0.02 0.00 0.04 0.02 0.01 -0.01 12 6 0.02 0.08 -0.09 0.00 -0.00 0.00 0.00 -0.01 -0.01 13 6 0.02 -0.06 0.14 0.01 -0.00 0.00 0.01 -0.02 0.03 14 6 -0.01 0.02 -0.12 0.16 0.02 0.04 0.06 -0.02 0.03 15 6 0.02 -0.13 -0.03 -0.05 0.05 0.05 0.00 0.08 -0.02 16 6 -0.01 -0.04 0.12 0.01 -0.00 0.00 0.01 -0.01 0.04 17 6 0.08 0.01 0.14 0.02 0.01 0.00 0.03 0.01 0.04 18 6 -0.02 0.04 -0.00 -0.06 -0.00 -0.13 -0.00 -0.01 -0.01 19 6 -0.01 -0.02 0.03 0.02 -0.01 0.00 0.02 -0.02 0.01 20 6 0.10 0.06 0.07 0.02 0.01 0.00 0.04 0.04 0.03 21 6 -0.06 -0.01 -0.08 0.00 -0.01 0.00 -0.01 -0.02 -0.01 22 6 -0.02 0.11 0.01 0.05 -0.04 -0.12 -0.01 -0.06 -0.03 23 6 0.07 0.02 0.01 0.02 0.00 0.00 0.04 0.01 0.01 24 6 -0.02 0.06 0.00 -0.07 -0.01 -0.12 -0.00 -0.03 -0.00 25 6 -0.02 0.17 0.06 0.00 -0.01 0.00 0.02 -0.00 0.01 26 6 -0.01 0.03 0.00 -0.15 -0.04 -0.01 -0.01 -0.03 0.00 27 6 -0.00 0.04 -0.00 0.02 0.02 -0.10 -0.01 -0.03 -0.00 28 6 0.00 -0.04 0.00 -0.10 -0.04 0.13 -0.02 0.01 0.01 29 6 0.02 -0.03 -0.00 0.08 0.02 0.04 -0.03 0.01 0.00 30 6 0.02 -0.06 0.00 0.01 -0.02 0.14 -0.04 0.03 0.01 31 6 0.01 -0.03 0.00 -0.01 -0.02 0.12 -0.04 0.01 0.01 32 1 0.01 -0.13 -0.05 -0.05 -0.02 -0.00 0.05 0.00 0.01 33 1 0.01 0.18 -0.15 0.00 -0.00 -0.01 -0.00 0.02 -0.02 34 1 0.09 0.14 -0.03 0.01 0.00 0.01 0.02 -0.01 -0.01 35 1 0.14 0.01 -0.00 0.45 -0.05 0.24 -0.35 0.19 -0.19 36 1 0.01 0.21 -0.24 0.26 0.17 -0.25 0.01 -0.47 0.34 37 1 -0.18 -0.07 -0.17 -0.06 -0.05 0.15 0.57 0.18 -0.04 38 1 -0.01 -0.13 -0.10 0.02 -0.04 -0.01 -0.01 -0.01 -0.00 39 1 0.13 0.01 0.18 0.02 0.01 0.01 0.04 0.02 0.06 40 1 -0.06 -0.03 -0.02 0.01 -0.01 -0.00 -0.00 -0.02 -0.00 41 1 0.14 0.10 0.06 0.01 0.02 0.01 0.04 0.07 0.03 42 1 -0.07 -0.10 -0.12 0.00 -0.01 0.00 -0.02 -0.03 -0.02 43 1 -0.04 0.21 0.04 0.11 -0.08 -0.18 -0.01 -0.12 -0.03 44 1 0.01 0.27 0.17 0.01 -0.01 0.01 0.04 0.01 0.03 45 1 -0.02 0.04 0.00 -0.27 -0.05 -0.03 -0.02 -0.04 0.00 46 1 -0.00 0.06 -0.01 0.08 0.04 -0.18 -0.02 -0.04 0.00 47 1 0.01 -0.06 0.01 -0.16 -0.07 0.21 -0.02 0.02 0.01 48 1 0.03 -0.04 -0.00 0.20 0.05 0.05 -0.02 0.01 0.00 19 20 21 A A A Frequencies -- 235.7247 237.6379 276.9826 Red. masses -- 7.5126 2.0533 5.6020 Frc consts -- 0.2460 0.0683 0.2532 IR Inten -- 1.0334 0.2993 0.9663 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 -0.01 0.07 -0.03 0.07 0.03 0.02 -0.10 2 9 0.07 -0.30 -0.06 0.02 0.00 -0.04 -0.08 -0.01 0.01 3 9 0.07 -0.21 -0.07 -0.03 -0.02 0.02 -0.04 -0.04 0.02 4 8 -0.00 -0.02 -0.01 0.02 -0.01 0.02 0.03 0.09 0.03 5 7 -0.02 -0.02 -0.02 0.03 0.03 -0.01 0.04 0.09 0.06 6 7 -0.00 0.03 -0.00 -0.02 -0.08 0.01 0.13 -0.17 -0.10 7 7 -0.01 -0.01 -0.01 0.00 0.04 -0.01 0.01 0.07 0.03 8 7 0.01 0.00 0.01 -0.02 -0.00 0.00 -0.05 0.04 -0.03 9 7 -0.00 -0.01 0.00 -0.03 0.03 -0.02 -0.11 0.06 0.07 10 6 0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.03 0.01 -0.01 11 6 0.00 0.00 -0.00 -0.01 -0.03 0.02 0.09 -0.01 -0.04 12 6 -0.01 -0.01 -0.01 0.01 0.02 -0.01 -0.01 0.02 0.04 13 6 -0.01 0.06 0.03 -0.01 0.01 -0.03 0.01 -0.03 -0.01 14 6 0.03 -0.01 0.01 -0.02 0.06 -0.06 0.19 -0.18 0.09 15 6 -0.00 0.03 -0.00 -0.00 -0.08 0.04 0.10 -0.05 -0.09 16 6 -0.04 0.18 0.06 -0.01 0.01 -0.03 -0.01 -0.00 -0.01 17 6 0.01 -0.00 0.01 -0.02 0.00 -0.03 -0.02 -0.00 0.00 18 6 0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.06 -0.07 -0.03 19 6 -0.11 0.48 0.13 -0.01 0.02 -0.01 -0.02 0.02 -0.01 20 6 0.03 -0.05 -0.01 -0.03 -0.01 -0.02 -0.03 0.03 0.01 21 6 -0.01 -0.01 -0.01 0.02 0.01 -0.00 0.01 0.08 0.03 22 6 -0.00 -0.02 -0.01 0.04 0.05 0.01 0.04 -0.02 -0.03 23 6 -0.03 0.17 0.05 -0.03 0.00 -0.01 -0.04 0.01 -0.00 24 6 0.00 -0.01 -0.00 -0.02 0.03 -0.03 -0.00 0.07 0.04 25 6 0.01 0.01 0.01 -0.03 0.02 -0.00 -0.05 0.03 -0.03 26 6 0.00 -0.01 -0.00 -0.04 0.02 -0.00 -0.03 0.11 0.06 27 6 -0.00 -0.01 -0.00 -0.00 0.03 -0.02 -0.08 0.10 0.05 28 6 -0.00 0.00 0.00 -0.02 -0.02 0.02 -0.02 -0.02 0.02 29 6 -0.00 0.00 0.00 0.02 -0.00 0.00 -0.08 -0.02 0.01 30 6 -0.01 0.01 0.00 0.02 -0.04 0.02 -0.05 -0.15 -0.00 31 6 -0.01 0.01 0.00 0.01 -0.03 0.02 -0.08 -0.14 0.00 32 1 0.01 -0.00 -0.00 -0.02 -0.06 -0.02 0.10 0.02 -0.00 33 1 -0.01 0.01 0.01 0.02 -0.01 -0.02 -0.01 -0.02 0.09 34 1 -0.02 -0.01 -0.01 0.01 0.04 0.00 -0.07 0.02 0.01 35 1 0.02 -0.01 0.01 -0.45 0.36 -0.24 0.25 -0.28 0.08 36 1 0.03 -0.04 0.01 -0.09 -0.30 0.26 0.24 -0.32 0.04 37 1 0.04 -0.00 0.03 0.46 0.20 -0.27 0.23 -0.10 0.30 38 1 -0.00 -0.03 -0.03 0.02 -0.01 0.01 -0.02 0.09 0.06 39 1 0.05 -0.13 -0.02 -0.04 -0.00 -0.04 -0.03 0.00 -0.01 40 1 -0.14 0.56 0.15 -0.00 0.02 0.00 -0.01 0.03 0.00 41 1 0.09 -0.32 -0.08 -0.04 -0.02 -0.02 -0.03 0.05 0.01 42 1 -0.02 -0.02 -0.02 0.03 -0.01 -0.00 0.02 0.11 0.04 43 1 0.00 -0.04 -0.01 0.06 0.12 -0.00 0.00 0.06 0.01 44 1 0.02 0.02 0.02 -0.05 0.02 0.00 -0.09 -0.01 -0.07 45 1 -0.00 -0.01 -0.00 -0.06 0.03 -0.01 -0.05 0.18 0.07 46 1 -0.00 -0.02 -0.00 0.01 0.06 -0.04 -0.12 0.15 0.10 47 1 -0.00 0.01 0.00 -0.03 -0.04 0.04 0.01 -0.02 -0.03 48 1 -0.00 0.00 0.00 0.05 -0.00 0.01 -0.07 -0.02 0.01 22 23 24 A A A Frequencies -- 282.0872 283.6837 298.7212 Red. masses -- 6.9824 5.5590 8.7230 Frc consts -- 0.3274 0.2636 0.4586 IR Inten -- 0.4701 0.7735 6.2912 Atom AN X Y Z X Y Z X Y Z 1 16 0.11 -0.09 -0.07 0.17 0.07 0.01 -0.05 0.07 -0.07 2 9 -0.04 0.00 -0.01 -0.02 -0.00 0.01 -0.21 -0.05 -0.01 3 9 -0.04 -0.03 0.02 -0.00 0.00 -0.01 -0.10 -0.05 0.16 4 8 0.06 0.02 0.05 -0.06 0.07 -0.08 0.43 -0.13 0.24 5 7 0.03 0.06 0.02 -0.05 -0.10 -0.05 0.05 -0.01 -0.14 6 7 0.04 0.08 -0.03 0.10 0.04 -0.01 0.01 0.12 -0.02 7 7 0.00 0.06 0.01 -0.01 -0.09 -0.03 -0.00 0.07 -0.11 8 7 -0.04 0.02 -0.01 0.06 -0.03 0.02 0.02 -0.06 0.07 9 7 -0.06 -0.17 0.02 -0.15 -0.03 0.08 -0.01 0.00 0.01 10 6 0.03 -0.01 0.01 0.02 0.03 -0.04 0.07 -0.03 0.08 11 6 0.05 -0.03 -0.01 0.05 0.08 -0.01 -0.00 -0.00 0.06 12 6 -0.01 0.02 0.02 0.01 -0.03 -0.04 0.01 0.01 0.01 13 6 0.01 -0.02 -0.02 0.01 0.00 0.00 0.03 0.03 -0.02 14 6 0.05 -0.07 0.01 -0.21 0.12 -0.05 -0.04 0.12 -0.03 15 6 0.07 -0.04 -0.05 0.09 0.05 -0.02 0.01 0.09 -0.03 16 6 -0.01 -0.00 -0.02 0.00 0.00 0.00 -0.02 0.01 -0.05 17 6 -0.02 -0.00 -0.01 -0.00 -0.00 0.00 -0.02 -0.00 -0.02 18 6 0.00 0.16 0.01 0.08 -0.01 -0.01 0.01 -0.00 -0.01 19 6 -0.02 0.01 -0.02 0.00 0.00 -0.00 -0.01 0.00 -0.06 20 6 -0.03 0.01 -0.00 0.00 -0.01 -0.00 -0.04 -0.03 -0.03 21 6 0.01 0.04 0.01 -0.01 -0.08 -0.03 0.07 -0.10 -0.06 22 6 -0.00 0.33 0.04 0.16 -0.04 -0.02 -0.00 -0.12 -0.05 23 6 -0.04 0.00 -0.01 -0.00 -0.00 -0.00 -0.06 -0.02 -0.03 24 6 0.03 -0.11 -0.01 0.02 0.01 0.03 0.01 0.00 0.02 25 6 -0.04 0.03 -0.01 0.06 -0.04 0.02 -0.02 0.05 0.04 26 6 0.03 -0.22 0.00 -0.02 0.02 0.07 0.01 0.02 0.02 27 6 0.01 -0.21 -0.02 -0.07 0.00 0.04 -0.01 0.01 0.02 28 6 -0.04 0.00 0.04 -0.04 -0.02 0.05 0.00 0.00 -0.00 29 6 -0.05 -0.02 0.01 -0.10 -0.02 0.02 -0.02 -0.00 0.00 30 6 -0.13 0.20 0.06 -0.12 -0.06 0.04 -0.01 -0.01 -0.01 31 6 -0.14 0.16 0.07 -0.15 -0.07 0.04 -0.01 -0.01 -0.01 32 1 0.07 -0.03 0.01 0.08 0.12 0.03 0.05 -0.06 0.07 33 1 -0.00 -0.02 0.06 0.00 0.03 -0.05 0.00 -0.02 0.10 34 1 -0.05 0.03 0.01 0.05 -0.07 -0.04 -0.10 0.11 0.01 35 1 0.07 -0.11 0.00 -0.18 0.01 -0.08 -0.03 0.19 0.02 36 1 0.05 -0.07 -0.01 -0.29 0.41 0.01 -0.04 0.21 -0.05 37 1 0.02 -0.06 0.05 -0.44 -0.02 -0.16 -0.07 0.07 -0.15 38 1 0.02 0.01 0.03 -0.06 0.07 -0.02 0.34 -0.16 -0.01 39 1 -0.03 -0.00 -0.02 -0.00 -0.00 0.01 -0.04 0.00 -0.04 40 1 -0.00 0.01 -0.00 0.00 0.01 -0.00 0.02 0.00 -0.04 41 1 -0.03 0.03 -0.00 0.01 -0.01 -0.00 -0.01 -0.03 -0.04 42 1 0.03 0.05 0.02 -0.03 -0.09 -0.04 0.12 -0.21 -0.08 43 1 -0.02 0.45 0.07 0.19 -0.07 -0.06 -0.00 -0.24 -0.06 44 1 -0.07 0.02 -0.03 0.11 -0.01 0.05 -0.08 0.12 0.11 45 1 0.05 -0.38 -0.02 -0.04 0.04 0.07 0.01 0.04 0.02 46 1 0.02 -0.33 -0.01 -0.12 -0.00 0.10 -0.02 0.01 0.03 47 1 -0.02 0.01 0.02 -0.00 -0.01 -0.01 0.01 0.01 -0.02 48 1 -0.03 -0.02 0.01 -0.08 -0.01 0.02 -0.03 -0.00 -0.00 25 26 27 A A A Frequencies -- 314.9727 335.0160 353.2119 Red. masses -- 7.6378 6.8917 4.4107 Frc consts -- 0.4464 0.4557 0.3242 IR Inten -- 2.3552 13.1144 3.7406 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.06 0.09 -0.00 0.01 -0.01 -0.01 -0.03 -0.04 2 9 -0.23 -0.08 0.08 0.23 0.08 -0.04 0.07 -0.02 -0.04 3 9 0.01 -0.02 0.14 -0.02 0.03 -0.21 -0.09 0.08 -0.09 4 8 -0.01 0.40 -0.02 -0.04 0.20 0.22 0.07 0.01 0.03 5 7 -0.02 -0.10 -0.13 0.10 -0.02 -0.19 -0.10 -0.09 -0.02 6 7 -0.05 -0.06 0.05 0.00 0.01 -0.01 0.02 -0.07 -0.03 7 7 -0.02 -0.05 -0.10 0.01 0.09 -0.16 -0.04 -0.10 -0.00 8 7 0.08 -0.06 0.04 0.04 -0.10 0.07 0.05 0.01 0.00 9 7 0.04 0.01 -0.05 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 0.08 0.11 -0.09 -0.06 -0.04 0.09 0.04 0.07 0.04 11 6 0.01 0.07 -0.07 -0.00 -0.03 0.02 -0.01 0.05 0.04 12 6 0.02 -0.03 -0.04 -0.08 -0.06 0.04 0.16 0.09 -0.01 13 6 0.05 0.05 0.01 -0.05 -0.07 0.01 -0.05 0.19 0.07 14 6 0.02 -0.09 0.06 0.00 -0.04 0.02 0.08 0.04 0.08 15 6 -0.04 -0.05 0.05 0.00 0.01 -0.01 0.01 -0.00 -0.01 16 6 0.03 0.02 0.01 -0.04 -0.03 0.02 -0.04 0.07 0.01 17 6 0.02 0.02 0.01 -0.04 -0.04 0.02 -0.07 0.09 0.06 18 6 -0.04 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.01 19 6 0.05 0.03 -0.05 -0.08 -0.02 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 0.01 21 6 0.03 -0.13 -0.07 0.13 -0.14 -0.09 -0.07 -0.04 -0.02 22 6 -0.03 0.06 0.04 0.00 -0.01 -0.01 -0.03 0.07 0.01 23 6 0.03 0.00 -0.02 -0.07 -0.01 0.06 -0.07 -0.11 -0.00 24 6 -0.04 -0.00 -0.05 0.01 -0.00 0.01 0.00 -0.00 0.00 25 6 0.04 -0.01 0.01 -0.04 0.05 0.02 0.07 -0.03 0.02 26 6 -0.04 -0.01 -0.05 0.01 0.00 0.01 0.00 0.00 0.00 27 6 0.02 0.01 -0.06 -0.00 -0.00 0.01 -0.00 0.01 0.00 28 6 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 29 6 0.05 0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 30 6 0.04 0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 31 6 0.06 0.02 0.01 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 32 1 -0.11 0.19 -0.09 0.03 -0.06 0.03 -0.01 0.07 0.05 33 1 -0.00 0.00 0.07 -0.07 -0.20 0.17 0.16 0.30 -0.29 34 1 -0.07 -0.06 -0.09 -0.30 0.14 0.02 0.46 0.07 0.12 35 1 -0.00 -0.20 -0.02 0.07 -0.08 0.05 0.08 0.07 0.10 36 1 0.02 -0.19 0.11 0.02 0.01 -0.03 0.11 -0.07 0.04 37 1 0.05 -0.03 0.20 -0.07 -0.06 0.06 0.16 0.09 0.13 38 1 -0.12 0.40 0.18 -0.23 0.17 0.24 0.10 0.01 -0.00 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 0.11 0.01 -0.27 -0.02 42 1 0.05 -0.19 -0.09 0.22 -0.28 -0.11 -0.12 -0.02 -0.04 43 1 -0.03 0.12 0.04 0.00 -0.02 -0.01 -0.05 0.14 0.04 44 1 0.05 0.05 0.08 -0.13 0.13 0.11 0.17 -0.00 0.04 45 1 -0.06 -0.03 -0.06 0.01 0.00 0.01 0.00 -0.00 0.00 46 1 0.06 0.02 -0.11 -0.01 -0.00 0.02 -0.00 0.01 0.01 47 1 -0.05 -0.02 0.04 0.01 0.00 -0.01 0.00 0.00 -0.00 48 1 0.08 0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 28 29 30 A A A Frequencies -- 383.1938 395.1038 406.9678 Red. masses -- 6.3115 5.1125 2.8867 Frc consts -- 0.5460 0.4702 0.2817 IR Inten -- 0.9127 6.6225 0.4482 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.03 0.08 -0.06 -0.06 -0.06 0.01 -0.01 0.00 2 9 -0.00 -0.00 0.06 -0.00 0.02 0.00 -0.00 -0.01 0.02 3 9 -0.07 0.00 -0.21 -0.01 -0.07 -0.06 0.01 0.03 -0.03 4 8 0.24 0.09 -0.04 0.04 0.01 -0.03 0.04 -0.02 -0.05 5 7 -0.03 0.03 0.08 -0.01 -0.02 0.02 0.02 0.01 0.00 6 7 -0.01 0.11 0.08 0.05 -0.09 -0.02 0.00 -0.01 -0.00 7 7 -0.01 -0.01 0.07 0.01 -0.05 0.02 0.01 0.01 -0.00 8 7 -0.03 0.06 -0.04 0.02 -0.02 -0.00 -0.01 -0.01 0.00 9 7 0.00 -0.01 -0.02 -0.00 0.02 -0.01 -0.00 0.01 0.00 10 6 0.13 0.02 -0.11 0.04 0.04 -0.01 0.01 0.02 -0.04 11 6 0.07 -0.04 -0.15 0.03 0.16 0.13 -0.00 0.03 -0.01 12 6 0.08 0.02 -0.05 0.04 0.03 -0.04 -0.07 -0.03 -0.00 13 6 0.06 -0.09 -0.01 0.06 -0.19 -0.05 -0.01 0.03 0.00 14 6 -0.07 -0.14 -0.13 -0.01 0.22 0.16 0.00 0.02 0.01 15 6 0.00 -0.02 0.01 0.03 0.04 0.02 -0.00 0.01 0.00 16 6 0.02 -0.05 0.02 0.03 -0.09 -0.03 0.01 0.01 0.02 17 6 -0.05 -0.10 0.04 0.03 -0.19 -0.04 -0.02 0.03 0.01 18 6 0.00 0.03 0.04 0.01 -0.04 0.01 0.00 -0.01 -0.00 19 6 -0.05 -0.02 0.09 -0.01 0.02 0.01 0.00 -0.01 0.03 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 -0.00 -0.02 0.01 0.02 -0.00 0.01 22 6 0.03 -0.10 0.02 -0.06 0.10 0.05 0.00 0.01 0.00 23 6 -0.12 -0.00 0.09 -0.06 0.12 0.05 0.01 -0.03 0.02 24 6 -0.03 0.01 -0.05 -0.02 -0.02 -0.04 -0.00 -0.00 -0.00 25 6 -0.00 -0.00 -0.02 0.03 -0.04 0.00 -0.01 -0.01 0.00 26 6 -0.04 -0.01 -0.04 -0.04 -0.00 -0.03 0.04 -0.18 -0.03 27 6 0.00 -0.01 -0.06 -0.01 0.03 -0.04 -0.05 0.19 0.03 28 6 -0.02 -0.02 0.00 -0.03 0.02 0.00 -0.05 0.18 0.03 29 6 0.02 0.01 -0.02 0.02 0.01 -0.02 0.04 -0.17 -0.03 30 6 0.01 0.01 0.01 0.01 -0.02 0.00 0.00 -0.01 0.00 31 6 0.02 0.02 0.03 0.03 -0.03 0.02 0.00 -0.02 0.00 32 1 0.00 0.00 -0.18 0.03 0.22 0.17 -0.01 0.04 -0.01 33 1 0.07 0.11 -0.11 0.05 0.08 -0.14 -0.08 -0.11 0.19 34 1 0.18 -0.08 -0.04 0.15 0.00 -0.00 -0.24 -0.08 -0.10 35 1 -0.12 -0.28 -0.25 -0.01 0.28 0.18 -0.01 0.01 0.00 36 1 -0.13 -0.09 -0.00 -0.01 0.26 0.14 0.00 -0.00 0.01 37 1 -0.14 -0.16 -0.09 -0.01 0.20 0.09 0.01 0.02 0.02 38 1 0.20 0.09 -0.00 0.02 0.01 -0.05 0.09 -0.02 -0.06 39 1 -0.10 -0.12 -0.02 0.04 -0.29 -0.08 -0.03 0.06 0.01 40 1 0.03 -0.02 0.16 0.02 -0.00 0.03 0.02 0.00 0.04 41 1 -0.12 0.06 0.16 -0.08 0.27 0.10 -0.02 -0.06 0.02 42 1 -0.08 0.16 0.06 -0.01 -0.01 0.01 0.02 -0.01 0.01 43 1 0.05 -0.20 -0.01 -0.12 0.19 0.11 -0.01 0.06 0.02 44 1 0.03 -0.05 -0.07 0.05 -0.04 0.00 -0.03 -0.01 -0.00 45 1 -0.08 -0.00 -0.04 -0.06 -0.02 -0.04 0.10 -0.40 -0.06 46 1 0.03 -0.02 -0.09 0.00 0.07 -0.06 -0.09 0.39 0.05 47 1 -0.04 -0.04 0.03 -0.06 0.04 0.03 -0.10 0.40 0.06 48 1 0.05 0.01 -0.01 0.04 0.02 -0.02 0.10 -0.40 -0.06 31 32 33 A A A Frequencies -- 408.3641 442.5276 468.2366 Red. masses -- 2.8083 5.8161 5.1297 Frc consts -- 0.2759 0.6711 0.6626 IR Inten -- 1.4818 0.2887 0.9383 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.03 0.01 -0.08 -0.02 -0.02 -0.04 0.03 -0.01 2 9 0.01 0.01 -0.05 0.03 0.02 -0.04 0.00 0.01 -0.01 3 9 -0.02 -0.05 0.07 -0.03 0.01 0.05 -0.02 0.00 0.00 4 8 -0.08 0.05 0.11 -0.08 -0.06 0.02 -0.03 -0.01 -0.03 5 7 -0.04 -0.02 -0.00 0.01 0.01 -0.01 0.00 -0.00 -0.00 6 7 -0.02 0.05 0.01 0.20 0.06 0.14 0.07 -0.11 -0.00 7 7 -0.02 -0.01 0.00 -0.00 0.02 -0.01 0.00 -0.00 -0.00 8 7 0.01 0.03 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 9 7 0.00 -0.00 0.00 -0.06 0.02 -0.03 0.02 -0.12 -0.02 10 6 -0.01 -0.05 0.09 0.01 -0.04 0.06 0.02 0.01 0.01 11 6 0.01 -0.08 -0.00 0.14 -0.01 -0.03 0.04 0.02 0.04 12 6 0.15 0.07 0.01 -0.01 -0.00 0.05 -0.01 0.00 0.01 13 6 0.01 -0.06 0.00 -0.01 0.01 0.03 0.02 -0.01 0.00 14 6 -0.01 -0.06 -0.04 -0.03 -0.04 -0.03 0.01 0.04 0.04 15 6 -0.00 -0.03 -0.00 0.13 0.04 -0.01 0.05 -0.06 -0.01 16 6 -0.02 -0.03 -0.03 -0.02 0.01 -0.01 0.01 -0.01 -0.01 17 6 0.04 -0.06 -0.02 -0.00 0.09 0.04 -0.00 0.03 0.02 18 6 -0.01 0.02 -0.00 0.12 -0.03 0.17 0.01 0.06 0.04 19 6 -0.01 0.01 -0.05 -0.02 0.03 -0.03 -0.00 0.02 -0.00 20 6 0.01 0.07 -0.03 0.03 -0.05 -0.05 0.01 -0.02 0.00 21 6 -0.03 0.01 -0.01 0.01 -0.00 -0.01 0.00 -0.01 -0.00 22 6 0.01 -0.05 -0.02 0.00 -0.01 0.20 0.02 -0.15 0.00 23 6 -0.01 0.06 -0.04 0.01 -0.05 -0.06 -0.01 -0.02 -0.01 24 6 -0.00 0.01 0.01 -0.01 -0.05 -0.16 -0.08 0.31 0.02 25 6 0.02 0.01 -0.00 -0.01 0.02 0.00 -0.00 -0.00 0.00 26 6 0.03 -0.08 -0.01 -0.11 -0.00 -0.13 -0.02 0.02 -0.02 27 6 -0.02 0.08 0.02 -0.01 0.04 -0.20 -0.01 0.04 -0.04 28 6 -0.01 0.08 0.01 -0.09 0.02 0.01 0.03 -0.18 -0.03 29 6 0.02 -0.09 -0.01 0.05 0.07 -0.08 0.06 -0.18 -0.05 30 6 -0.00 0.01 -0.00 -0.00 -0.04 0.03 -0.03 0.10 0.02 31 6 -0.00 0.01 -0.00 0.04 -0.08 0.13 -0.06 0.29 0.07 32 1 0.03 -0.11 -0.01 0.21 -0.05 0.01 0.04 0.04 0.05 33 1 0.18 0.22 -0.40 -0.02 -0.01 0.10 -0.02 -0.01 0.09 34 1 0.51 0.17 0.21 -0.07 0.03 0.04 -0.08 -0.01 -0.02 35 1 0.01 -0.06 -0.03 -0.07 -0.14 -0.12 -0.00 0.06 0.04 36 1 -0.01 -0.02 -0.05 -0.10 0.08 0.08 0.00 0.06 0.05 37 1 -0.04 -0.08 -0.06 -0.13 -0.09 -0.05 0.01 0.04 0.01 38 1 -0.18 0.04 0.13 -0.11 -0.07 -0.02 0.00 -0.00 -0.01 39 1 0.07 -0.11 -0.01 -0.01 0.18 0.07 -0.02 0.08 0.02 40 1 -0.03 -0.00 -0.08 -0.06 0.09 -0.04 -0.01 0.07 0.02 41 1 0.04 0.12 -0.04 0.08 -0.05 -0.06 0.02 -0.01 -0.00 42 1 -0.05 0.03 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.00 43 1 0.02 -0.09 -0.03 -0.12 -0.06 0.31 -0.01 -0.16 0.03 44 1 0.05 0.02 0.00 -0.02 0.02 0.01 -0.00 0.00 0.00 45 1 0.06 -0.19 -0.02 -0.25 0.02 -0.14 0.01 -0.20 -0.05 46 1 -0.04 0.16 0.04 0.02 0.11 -0.25 0.05 -0.16 -0.08 47 1 -0.03 0.16 0.02 -0.15 0.07 0.08 0.09 -0.47 -0.06 48 1 0.04 -0.20 -0.03 0.16 0.15 -0.06 0.15 -0.47 -0.09 34 35 36 A A A Frequencies -- 481.4424 516.4653 526.7155 Red. masses -- 3.0282 6.3282 5.8049 Frc consts -- 0.4135 0.9945 0.9488 IR Inten -- 13.4123 9.4168 37.9134 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.02 -0.01 2 9 0.01 -0.04 -0.02 -0.22 -0.01 -0.18 0.06 -0.04 0.19 3 9 0.00 -0.02 -0.00 0.23 0.06 -0.03 0.14 0.03 0.01 4 8 -0.00 -0.03 -0.01 -0.04 -0.00 0.07 0.11 0.03 0.13 5 7 0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 0.02 6 7 0.03 -0.01 0.02 0.03 -0.00 0.03 0.05 -0.05 0.04 7 7 -0.00 -0.01 -0.02 -0.00 0.00 0.00 0.02 -0.00 0.03 8 7 0.01 -0.01 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.02 9 7 -0.01 -0.01 -0.00 -0.02 -0.01 0.00 -0.05 -0.03 0.01 10 6 -0.01 0.04 0.01 -0.07 -0.03 0.02 -0.18 -0.03 -0.08 11 6 -0.01 0.01 -0.04 -0.03 -0.03 0.02 -0.10 0.03 -0.04 12 6 -0.02 0.00 0.04 0.02 0.00 -0.02 -0.02 -0.04 -0.15 13 6 -0.04 0.19 0.05 -0.01 0.04 -0.14 -0.19 -0.02 -0.06 14 6 0.01 -0.03 -0.02 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 15 6 0.01 0.00 -0.01 0.00 0.01 0.00 -0.04 0.10 0.00 16 6 -0.05 0.20 0.05 -0.02 0.05 -0.15 -0.04 -0.02 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 0.20 0.00 -0.01 0.01 20 6 -0.02 0.09 0.02 -0.01 -0.05 0.19 -0.10 0.03 -0.19 21 6 -0.00 -0.02 -0.01 -0.00 0.00 -0.00 0.00 0.02 0.02 22 6 0.01 -0.01 0.02 0.01 -0.01 0.03 0.03 0.02 0.06 23 6 -0.03 0.11 0.03 0.09 -0.05 0.25 0.10 0.04 -0.04 24 6 -0.00 0.02 -0.01 0.01 0.01 -0.02 0.03 0.04 -0.03 25 6 0.01 0.00 0.01 0.00 0.00 -0.00 0.00 -0.02 -0.01 26 6 -0.01 0.00 -0.01 0.01 0.01 -0.01 0.02 0.03 -0.02 27 6 -0.00 0.01 -0.02 0.00 0.01 -0.03 0.02 0.03 -0.05 28 6 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.03 -0.02 -0.01 29 6 0.01 -0.01 -0.01 0.01 0.00 -0.02 0.03 -0.01 -0.05 30 6 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.01 0.01 31 6 -0.01 0.01 0.02 -0.01 0.00 0.03 -0.04 0.03 0.06 32 1 -0.00 -0.01 -0.04 -0.01 -0.05 0.03 -0.05 -0.01 -0.02 33 1 -0.03 -0.02 0.16 0.05 0.02 -0.24 0.04 -0.05 -0.56 34 1 -0.13 -0.01 -0.01 0.19 0.06 0.08 0.32 0.02 0.02 35 1 0.01 -0.07 -0.04 0.01 0.04 0.03 0.03 -0.01 0.01 36 1 0.01 -0.07 -0.02 0.01 0.00 -0.04 0.02 -0.06 -0.07 37 1 0.02 -0.01 0.03 0.01 -0.01 -0.03 0.01 0.02 0.04 38 1 -0.11 -0.06 -0.14 -0.22 -0.04 -0.02 0.05 0.02 0.07 39 1 0.14 -0.56 -0.14 -0.11 0.04 -0.26 -0.03 -0.01 -0.04 40 1 0.13 -0.57 -0.16 0.16 -0.07 0.35 -0.17 -0.04 -0.15 41 1 0.00 0.01 0.00 -0.31 -0.16 0.29 -0.21 -0.01 -0.15 42 1 -0.00 -0.04 -0.02 -0.01 0.01 -0.00 0.01 0.05 0.04 43 1 -0.00 -0.01 0.04 -0.02 -0.01 0.06 -0.03 0.08 0.12 44 1 0.01 0.01 0.02 0.01 0.00 -0.00 0.01 -0.03 -0.03 45 1 -0.01 -0.01 -0.01 -0.01 -0.00 -0.01 0.00 0.01 -0.02 46 1 0.00 -0.00 -0.02 0.00 0.00 -0.02 0.01 0.02 -0.04 47 1 0.00 -0.03 -0.00 0.01 -0.01 -0.01 0.05 -0.05 -0.03 48 1 0.03 -0.02 -0.01 0.03 -0.00 -0.02 0.08 -0.03 -0.04 37 38 39 A A A Frequencies -- 536.9907 564.3399 569.9363 Red. masses -- 8.8641 1.2742 3.8036 Frc consts -- 1.5060 0.2391 0.7279 IR Inten -- 13.3157 136.1084 36.1074 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 0.06 -0.13 0.00 0.02 -0.03 0.01 -0.03 0.03 2 9 0.00 -0.01 0.02 0.00 0.00 -0.01 0.01 0.02 -0.07 3 9 0.03 0.01 0.00 0.00 -0.00 0.01 0.01 -0.01 0.03 4 8 0.01 0.00 0.02 -0.03 0.02 -0.03 0.01 -0.01 -0.01 5 7 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.01 -0.00 -0.01 6 7 0.05 -0.01 0.04 0.00 0.01 0.02 -0.00 0.01 -0.01 7 7 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 0.29 0.08 -0.15 -0.01 0.01 -0.00 0.03 -0.10 -0.01 10 6 -0.03 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 11 6 0.01 0.00 -0.01 -0.02 -0.04 0.04 0.01 0.04 -0.06 12 6 -0.00 -0.01 -0.02 -0.01 -0.01 -0.04 -0.01 0.00 -0.01 13 6 -0.03 0.00 -0.01 -0.01 0.01 0.01 -0.02 -0.02 0.04 14 6 -0.00 -0.01 -0.01 0.00 0.01 0.02 -0.01 -0.03 -0.04 15 6 0.01 0.03 -0.02 0.00 -0.05 0.00 -0.03 0.13 0.00 16 6 -0.01 0.01 0.02 -0.02 0.02 0.00 -0.07 -0.03 -0.02 17 6 -0.02 0.00 -0.02 0.02 -0.01 -0.00 0.06 -0.01 0.04 18 6 -0.08 -0.05 0.11 0.00 0.02 0.02 0.02 -0.09 -0.03 19 6 -0.00 -0.01 0.01 -0.02 -0.02 0.01 -0.07 -0.02 0.01 20 6 -0.02 0.00 -0.03 0.01 0.00 0.01 0.06 0.01 0.04 21 6 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.00 0.01 22 6 0.06 -0.01 0.13 0.01 -0.02 0.01 -0.02 0.07 0.01 23 6 0.02 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 24 6 -0.25 -0.07 0.10 0.00 0.01 0.00 0.02 -0.12 -0.02 25 6 0.00 -0.00 -0.00 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 26 6 -0.26 -0.05 -0.01 0.01 -0.01 -0.01 -0.02 0.07 0.01 27 6 -0.18 -0.05 0.14 0.01 -0.01 -0.01 -0.02 0.08 0.01 28 6 -0.24 -0.06 -0.04 -0.00 0.01 -0.00 0.02 -0.05 0.01 29 6 -0.13 -0.06 0.15 -0.00 0.01 -0.01 0.01 -0.06 0.01 30 6 0.08 0.02 -0.04 -0.01 0.02 0.00 0.05 -0.19 -0.02 31 6 0.28 0.10 -0.06 0.01 -0.04 0.02 -0.08 0.28 0.00 32 1 0.03 -0.01 0.00 -0.02 -0.03 0.04 0.02 0.01 -0.06 33 1 0.01 -0.01 -0.08 -0.01 -0.00 -0.03 -0.01 0.01 -0.01 34 1 0.05 0.00 0.01 0.01 -0.02 -0.04 0.00 0.00 -0.01 35 1 -0.01 -0.02 -0.02 0.01 0.07 0.06 -0.01 -0.12 -0.08 36 1 -0.01 0.01 0.00 0.02 0.02 -0.03 -0.02 -0.03 0.00 37 1 -0.01 -0.01 -0.01 0.02 -0.00 -0.04 -0.04 -0.02 0.04 38 1 -0.04 -0.01 -0.01 0.79 0.20 0.53 0.44 0.08 0.24 39 1 -0.01 -0.01 -0.02 0.05 -0.01 0.03 0.10 0.00 0.08 40 1 -0.02 -0.02 -0.02 -0.02 -0.06 -0.01 -0.10 -0.02 -0.01 41 1 -0.04 -0.01 -0.02 0.01 -0.00 0.01 0.10 0.02 0.03 42 1 0.00 0.01 0.01 0.04 0.02 0.03 0.02 0.01 0.01 43 1 0.03 -0.02 0.15 -0.00 -0.06 0.02 -0.01 0.14 0.01 44 1 0.00 -0.00 -0.00 -0.03 -0.01 -0.01 -0.01 -0.01 -0.01 45 1 -0.18 -0.03 -0.00 0.02 -0.05 -0.01 -0.11 0.38 0.05 46 1 -0.13 -0.03 0.07 0.01 -0.05 -0.01 -0.09 0.38 0.05 47 1 -0.36 -0.12 0.13 0.01 -0.01 -0.01 -0.05 0.21 0.05 48 1 -0.32 -0.11 0.12 0.01 -0.01 -0.01 -0.04 0.20 0.05 40 41 42 A A A Frequencies -- 577.7095 580.2123 606.6595 Red. masses -- 7.1064 4.6457 3.8162 Frc consts -- 1.3974 0.9215 0.8275 IR Inten -- 0.7951 12.0960 24.0295 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 0.03 0.01 -0.04 0.07 -0.02 -0.05 0.08 2 9 0.00 0.01 -0.01 0.02 0.05 -0.12 -0.04 -0.01 0.08 3 9 -0.01 -0.00 0.00 0.04 -0.01 0.07 -0.00 -0.00 -0.06 4 8 0.01 -0.00 -0.00 0.07 -0.03 0.01 -0.10 -0.08 0.04 5 7 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 6 7 -0.02 0.00 -0.04 0.03 -0.06 -0.05 0.04 -0.00 -0.08 7 7 -0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.01 -0.01 -0.03 8 7 0.00 -0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 0.02 9 7 -0.07 -0.01 -0.14 0.00 0.06 0.01 0.02 0.02 -0.01 10 6 0.00 0.01 0.00 -0.04 0.03 -0.01 -0.00 0.01 0.08 11 6 -0.02 0.01 -0.01 0.02 0.12 -0.12 0.07 0.03 -0.05 12 6 0.00 0.01 0.01 -0.02 0.01 -0.03 0.03 0.07 0.12 13 6 0.01 -0.00 0.01 -0.07 -0.04 0.07 0.04 0.04 -0.06 14 6 0.00 -0.00 -0.01 -0.00 -0.03 -0.05 0.00 -0.04 -0.05 15 6 -0.02 0.02 -0.01 -0.03 0.19 -0.02 0.02 0.18 -0.03 16 6 -0.00 -0.02 -0.01 -0.15 -0.07 -0.02 0.14 -0.04 -0.03 17 6 0.01 -0.00 0.01 0.09 0.00 0.08 -0.08 -0.00 -0.09 18 6 -0.01 -0.00 -0.03 0.01 -0.05 -0.03 0.01 -0.07 -0.05 19 6 -0.01 0.00 -0.00 -0.16 -0.04 0.03 0.13 0.03 -0.01 20 6 0.01 0.00 0.01 0.11 0.01 0.04 -0.09 -0.03 -0.04 21 6 -0.00 -0.00 -0.00 0.01 -0.00 0.01 0.00 -0.03 -0.02 22 6 -0.02 0.01 -0.04 -0.01 0.02 -0.02 -0.03 0.03 -0.03 23 6 -0.01 0.00 -0.00 0.03 0.02 -0.01 -0.03 0.06 0.04 24 6 0.07 -0.02 0.13 -0.04 0.12 0.02 -0.02 0.03 0.01 25 6 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 26 6 0.04 -0.00 0.12 -0.01 -0.02 0.00 -0.03 0.01 0.02 27 6 0.07 0.01 0.10 -0.00 -0.03 0.00 -0.01 0.01 0.02 28 6 -0.13 -0.00 -0.21 -0.02 -0.00 0.00 -0.03 -0.02 0.00 29 6 -0.06 0.02 -0.24 -0.01 0.00 0.01 -0.01 -0.02 0.01 30 6 -0.07 -0.02 -0.16 -0.03 0.16 0.02 -0.01 0.04 0.00 31 6 0.21 0.01 0.52 0.05 -0.16 -0.04 0.02 -0.02 -0.03 32 1 -0.02 0.01 -0.01 0.05 0.08 -0.12 0.15 -0.05 -0.03 33 1 -0.00 0.00 0.02 -0.01 0.00 -0.04 0.03 0.09 0.12 34 1 -0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.13 0.14 35 1 0.01 -0.01 -0.00 -0.01 -0.23 -0.16 -0.02 -0.18 -0.14 36 1 0.01 -0.03 -0.02 -0.03 -0.08 0.03 -0.05 -0.00 0.04 37 1 0.01 0.01 0.02 -0.05 0.01 0.14 -0.07 -0.05 0.02 38 1 -0.06 -0.02 -0.06 0.11 -0.03 -0.07 0.53 0.04 0.34 39 1 0.01 0.00 0.01 0.16 0.01 0.14 -0.12 0.00 -0.13 40 1 -0.01 0.02 0.01 -0.27 -0.00 -0.05 0.22 0.03 0.06 41 1 0.03 0.00 0.01 0.17 0.03 0.02 -0.16 -0.14 -0.04 42 1 -0.00 -0.01 -0.00 0.01 -0.00 0.01 0.00 -0.06 -0.03 43 1 0.02 0.04 -0.07 -0.01 0.20 -0.00 -0.01 0.21 -0.04 44 1 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.02 0.02 45 1 0.24 0.09 0.14 0.06 -0.31 -0.04 -0.00 -0.08 0.01 46 1 -0.06 -0.00 0.27 0.07 -0.30 -0.04 0.01 -0.08 0.00 47 1 -0.02 0.09 -0.36 0.04 -0.29 -0.02 -0.01 -0.13 -0.00 48 1 -0.25 0.02 -0.26 0.04 -0.26 -0.02 -0.01 -0.12 -0.01 43 44 45 A A A Frequencies -- 612.2874 622.3642 639.5305 Red. masses -- 5.8261 5.2468 3.2657 Frc consts -- 1.2869 1.1974 0.7869 IR Inten -- 3.5233 13.4243 28.6599 Atom AN X Y Z X Y Z X Y Z 1 16 -0.07 -0.04 0.12 0.04 -0.00 -0.09 -0.02 -0.01 0.01 2 9 0.01 -0.05 -0.01 -0.01 -0.04 -0.00 -0.01 0.02 -0.00 3 9 0.02 0.05 0.02 -0.12 0.01 -0.03 -0.04 -0.03 -0.02 4 8 -0.00 0.03 0.03 -0.04 0.01 0.02 -0.00 0.05 0.03 5 7 -0.02 -0.02 -0.01 -0.02 -0.02 -0.01 -0.06 -0.05 -0.04 6 7 0.06 0.05 -0.15 -0.05 -0.05 0.09 0.01 0.01 -0.02 7 7 0.02 0.04 0.04 0.02 0.03 0.02 0.06 0.06 0.06 8 7 -0.03 0.01 -0.02 -0.02 0.00 -0.01 -0.05 -0.00 -0.04 9 7 0.05 0.01 -0.01 -0.03 -0.00 0.01 0.01 0.00 -0.00 10 6 0.02 -0.11 -0.02 -0.01 -0.07 -0.01 -0.00 -0.10 -0.04 11 6 0.20 -0.02 0.07 -0.09 -0.06 0.00 0.05 -0.08 0.07 12 6 -0.01 -0.09 -0.09 -0.01 -0.05 -0.04 -0.03 -0.11 -0.13 13 6 -0.01 -0.06 -0.02 0.12 -0.03 -0.00 0.03 0.04 0.02 14 6 0.01 0.05 0.06 -0.03 -0.04 -0.05 -0.00 0.01 0.02 15 6 0.15 0.01 -0.06 -0.14 0.22 0.13 0.02 0.07 0.03 16 6 -0.09 0.29 0.09 0.07 0.18 0.01 0.04 -0.01 -0.02 17 6 -0.02 -0.03 -0.03 0.07 -0.05 0.03 0.01 0.10 0.06 18 6 -0.02 0.04 -0.07 0.03 -0.17 -0.00 0.01 -0.05 -0.03 19 6 -0.02 -0.00 0.01 0.10 0.06 -0.03 0.05 -0.06 -0.03 20 6 -0.03 0.06 -0.01 0.03 0.06 0.10 0.06 -0.10 0.01 21 6 0.02 0.04 0.02 0.02 0.03 0.01 0.05 0.07 0.05 22 6 -0.06 0.00 -0.10 0.02 0.04 0.06 -0.02 0.02 -0.02 23 6 0.07 -0.25 -0.06 -0.01 -0.22 -0.05 -0.07 0.21 0.06 24 6 -0.02 -0.02 0.02 0.00 0.05 0.00 -0.00 0.01 0.01 25 6 -0.02 0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.01 -0.02 26 6 -0.05 -0.03 0.04 0.03 0.05 -0.01 -0.02 0.01 0.02 27 6 -0.01 -0.01 0.03 0.01 0.03 -0.01 0.01 0.01 0.01 28 6 -0.07 -0.01 0.00 0.05 -0.02 -0.01 -0.02 -0.01 -0.00 29 6 -0.02 -0.00 0.01 0.02 -0.02 -0.02 0.00 -0.01 -0.01 30 6 0.00 -0.01 -0.01 -0.01 0.06 0.01 -0.01 0.02 -0.00 31 6 0.03 0.02 -0.04 -0.01 -0.03 0.03 0.00 -0.00 -0.02 32 1 0.26 -0.02 0.12 -0.12 -0.07 -0.03 0.07 -0.06 0.09 33 1 -0.00 -0.06 -0.21 -0.00 -0.03 -0.12 -0.03 -0.07 -0.24 34 1 0.10 -0.07 -0.04 0.07 -0.02 0.01 0.08 -0.11 -0.08 35 1 -0.06 0.05 -0.00 -0.02 0.02 -0.02 -0.04 0.11 0.04 36 1 -0.08 0.26 0.19 -0.02 -0.02 -0.08 -0.04 0.15 0.05 37 1 -0.10 -0.05 -0.11 -0.03 -0.05 -0.09 -0.04 -0.06 -0.16 38 1 -0.03 0.04 0.15 -0.07 0.01 0.09 -0.24 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 0.16 0.11 0.17 -0.34 -0.07 41 1 -0.15 0.42 0.10 0.03 0.43 0.16 0.21 -0.50 -0.11 42 1 0.06 0.10 0.07 0.05 0.06 0.04 0.16 0.18 0.15 43 1 0.05 -0.01 -0.19 -0.11 0.34 0.19 -0.03 0.12 0.00 44 1 -0.03 -0.01 -0.03 -0.02 -0.00 -0.02 -0.03 -0.01 -0.04 45 1 -0.05 0.01 0.04 0.07 -0.09 -0.03 -0.00 -0.03 0.02 46 1 -0.02 0.01 0.04 0.04 -0.09 -0.02 0.01 -0.02 0.01 47 1 -0.09 0.02 0.02 0.10 -0.18 -0.05 -0.01 -0.06 -0.01 48 1 -0.07 0.02 0.01 0.07 -0.17 -0.04 0.01 -0.05 -0.02 46 47 48 A A A Frequencies -- 658.0552 660.5194 682.7054 Red. masses -- 4.3075 6.0959 3.9658 Frc consts -- 1.0990 1.5670 1.0891 IR Inten -- 20.2486 5.9994 19.2733 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 -0.02 0.01 0.01 -0.02 0.01 -0.01 0.03 2 9 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 3 9 0.01 -0.00 0.01 0.01 0.00 0.00 -0.09 -0.02 -0.02 4 8 0.02 0.04 -0.03 -0.00 -0.02 0.00 -0.02 -0.04 0.08 5 7 0.18 0.10 0.14 -0.11 -0.06 -0.09 0.02 0.02 0.02 6 7 -0.01 0.03 0.02 0.01 -0.01 0.05 0.06 -0.13 -0.04 7 7 -0.13 -0.04 -0.07 0.08 0.02 0.04 0.07 0.03 0.05 8 7 0.08 0.12 0.07 -0.05 -0.08 -0.04 0.12 0.07 0.08 9 7 0.01 0.00 0.02 0.01 -0.00 0.05 0.01 -0.00 0.00 10 6 0.02 -0.06 -0.04 -0.00 0.05 0.03 -0.11 -0.00 -0.01 11 6 0.03 -0.07 0.05 -0.03 0.04 -0.03 -0.07 0.07 -0.06 12 6 0.06 -0.11 -0.01 -0.03 0.09 0.02 -0.07 -0.01 -0.10 13 6 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.05 0.01 -0.01 14 6 -0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.01 -0.01 15 6 0.00 0.04 0.05 -0.01 -0.05 0.01 -0.01 0.06 -0.07 16 6 -0.03 0.01 0.01 0.01 -0.02 -0.01 0.07 0.02 -0.02 17 6 -0.00 0.02 0.01 -0.00 -0.03 -0.01 0.08 0.01 0.02 18 6 0.01 -0.08 -0.02 -0.00 0.02 0.03 -0.03 0.21 0.07 19 6 -0.02 -0.03 -0.00 -0.00 0.02 0.01 0.08 0.02 -0.02 20 6 0.01 -0.02 -0.01 -0.02 0.02 -0.00 0.07 -0.00 0.07 21 6 -0.15 -0.06 -0.12 0.09 0.03 0.07 -0.07 -0.05 -0.04 22 6 -0.01 0.02 0.01 0.01 -0.01 0.04 0.01 -0.04 0.01 23 6 -0.00 0.04 0.01 0.01 -0.04 -0.01 -0.03 -0.01 0.01 24 6 0.01 0.00 0.03 0.03 -0.00 0.06 -0.00 0.02 0.00 25 6 -0.03 0.03 -0.01 0.03 -0.02 0.01 -0.09 -0.08 -0.07 26 6 -0.07 -0.01 0.11 -0.14 -0.07 0.23 -0.00 -0.07 0.00 27 6 0.12 0.04 0.03 0.29 0.06 0.04 0.03 -0.05 -0.01 28 6 -0.11 -0.04 -0.01 -0.24 -0.05 -0.01 -0.04 0.04 0.01 29 6 0.07 0.02 -0.09 0.17 0.07 -0.20 0.00 0.04 -0.01 30 6 -0.02 0.02 -0.02 -0.02 -0.00 -0.06 0.01 -0.06 -0.01 31 6 -0.04 -0.00 -0.09 -0.10 0.01 -0.21 -0.01 0.01 -0.02 32 1 0.02 -0.05 0.06 -0.05 0.03 -0.06 -0.01 0.03 -0.04 33 1 0.08 -0.24 0.04 -0.05 0.17 0.03 -0.03 -0.06 -0.30 34 1 0.02 -0.13 -0.04 -0.03 0.10 0.03 0.10 0.02 -0.01 35 1 -0.03 0.10 0.04 0.02 -0.07 -0.03 0.04 -0.07 -0.01 36 1 -0.03 0.11 0.03 0.02 -0.09 -0.03 0.03 -0.11 -0.06 37 1 -0.03 -0.05 -0.14 0.02 0.03 0.08 0.02 0.07 0.15 38 1 0.01 0.05 0.10 0.00 -0.03 -0.09 0.02 -0.03 0.03 39 1 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.06 0.02 0.01 40 1 -0.02 -0.11 -0.04 -0.03 0.11 0.03 0.18 0.01 0.07 41 1 0.03 -0.10 -0.03 -0.05 0.10 0.02 0.13 0.01 0.05 42 1 -0.50 -0.25 -0.36 0.31 0.14 0.22 -0.21 -0.16 -0.15 43 1 -0.05 0.14 0.06 -0.02 -0.09 0.07 0.09 -0.37 -0.07 44 1 -0.06 -0.01 -0.06 0.05 0.01 0.05 -0.29 -0.23 -0.23 45 1 -0.02 -0.05 0.11 -0.08 -0.05 0.24 -0.04 0.03 0.01 46 1 0.12 -0.00 0.04 0.26 0.06 0.08 0.01 0.04 -0.00 47 1 -0.07 -0.10 -0.04 -0.22 -0.02 -0.05 -0.08 0.20 0.04 48 1 0.06 -0.05 -0.10 0.12 0.08 -0.20 -0.03 0.21 0.02 49 50 51 A A A Frequencies -- 689.2997 704.1940 732.4625 Red. masses -- 3.9197 5.5713 3.0921 Frc consts -- 1.0973 1.6278 0.9774 IR Inten -- 31.9647 8.1519 1.0440 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 0.00 0.00 0.08 -0.01 -0.01 0.02 2 9 0.01 0.00 -0.00 -0.01 -0.01 0.02 0.00 0.01 0.01 3 9 0.04 0.01 0.01 -0.09 -0.02 -0.02 -0.01 -0.00 0.00 4 8 0.01 0.01 -0.03 -0.01 -0.03 0.07 0.01 0.03 -0.03 5 7 -0.09 -0.04 -0.07 0.04 0.05 0.04 -0.01 -0.04 -0.01 6 7 -0.03 0.10 0.03 0.05 0.22 -0.03 0.04 0.02 -0.04 7 7 0.17 0.10 0.12 -0.03 -0.05 -0.02 0.00 0.03 0.01 8 7 0.16 0.08 0.12 -0.01 -0.03 -0.01 -0.01 0.03 -0.01 9 7 -0.00 0.00 -0.00 0.02 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 -0.01 -0.01 11 6 0.03 -0.02 0.02 -0.14 0.06 -0.03 -0.04 -0.09 0.06 12 6 -0.02 0.08 0.03 -0.08 0.00 -0.12 0.04 -0.09 -0.01 13 6 -0.02 0.00 0.01 0.02 0.05 -0.01 -0.06 0.23 0.05 14 6 0.01 -0.01 0.00 -0.01 0.03 0.03 -0.00 -0.01 0.02 15 6 0.02 -0.08 0.02 0.08 -0.22 -0.22 0.02 0.05 -0.03 16 6 -0.03 -0.02 0.00 0.06 -0.03 -0.02 0.04 -0.19 -0.05 17 6 -0.04 -0.01 -0.01 0.10 0.00 -0.01 0.03 -0.06 -0.03 18 6 0.02 -0.14 -0.04 0.08 -0.19 -0.01 0.02 -0.00 0.00 19 6 -0.03 -0.01 0.01 0.05 0.03 0.00 -0.02 0.03 0.02 20 6 -0.04 0.01 -0.03 0.08 0.02 0.07 -0.01 0.10 0.03 21 6 -0.04 -0.05 -0.03 -0.01 -0.01 0.01 0.00 0.02 -0.01 22 6 -0.01 0.03 -0.00 -0.01 0.05 0.04 0.01 -0.06 -0.01 23 6 0.02 -0.00 -0.01 -0.02 -0.03 0.00 0.02 -0.09 -0.02 24 6 0.00 -0.02 -0.00 0.02 -0.07 -0.01 -0.01 0.08 0.01 25 6 -0.15 -0.13 -0.12 0.04 -0.00 0.02 -0.02 0.02 -0.01 26 6 -0.00 0.05 0.00 -0.04 0.08 0.02 -0.00 -0.04 0.00 27 6 -0.02 0.04 0.01 -0.03 0.08 0.00 -0.00 -0.05 -0.02 28 6 0.02 -0.03 -0.01 -0.01 -0.07 0.00 -0.02 0.04 0.02 29 6 0.00 -0.03 0.00 0.00 -0.06 -0.01 -0.02 0.04 0.01 30 6 -0.01 0.04 0.01 -0.03 0.10 0.02 0.02 -0.08 -0.01 31 6 0.00 -0.01 0.01 0.01 -0.01 -0.02 0.00 0.02 -0.00 32 1 0.00 -0.01 0.01 -0.05 0.07 0.04 0.01 -0.04 0.12 33 1 -0.05 0.18 0.10 -0.04 -0.10 -0.30 0.03 -0.07 0.06 34 1 -0.05 0.07 0.01 0.06 0.02 -0.05 -0.01 -0.13 -0.05 35 1 -0.01 0.01 0.00 0.13 0.08 0.16 0.01 0.17 0.12 36 1 -0.00 0.02 0.01 0.13 -0.22 -0.20 0.03 0.03 -0.08 37 1 0.00 -0.02 -0.04 0.14 0.15 0.21 0.04 -0.04 -0.14 38 1 -0.08 -0.01 -0.09 0.04 -0.02 -0.02 -0.07 0.02 -0.02 39 1 -0.03 -0.02 -0.01 0.10 -0.02 -0.02 0.11 -0.35 -0.10 40 1 -0.08 0.02 -0.03 0.11 0.12 0.10 -0.14 0.50 0.14 41 1 -0.06 0.01 -0.02 0.12 0.07 0.07 -0.00 0.03 0.01 42 1 -0.12 -0.13 -0.10 -0.02 -0.04 -0.01 0.00 0.06 0.01 43 1 -0.05 0.22 0.04 -0.00 0.11 0.04 -0.08 0.42 0.11 44 1 -0.51 -0.38 -0.38 0.11 0.04 0.07 -0.03 0.00 -0.03 45 1 0.02 -0.02 -0.01 -0.05 0.01 0.01 0.01 -0.14 -0.01 46 1 -0.00 -0.02 0.00 -0.02 0.01 -0.01 0.01 -0.11 -0.02 47 1 0.05 -0.14 -0.02 0.03 -0.27 -0.01 -0.04 0.09 0.03 48 1 0.02 -0.14 -0.01 0.06 -0.27 -0.04 -0.03 0.12 0.02 52 53 54 A A A Frequencies -- 735.6814 742.6484 758.4412 Red. masses -- 2.1845 7.2081 4.7886 Frc consts -- 0.6966 2.3423 1.6229 IR Inten -- 31.4797 6.3994 10.3083 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.00 0.01 0.00 0.02 -0.03 -0.01 -0.01 2 9 0.00 -0.01 0.01 -0.04 0.04 -0.20 -0.01 0.01 -0.02 3 9 -0.01 -0.00 -0.00 0.18 0.04 -0.00 0.01 0.00 0.00 4 8 -0.00 -0.01 0.01 0.01 -0.01 0.04 0.03 0.06 -0.03 5 7 0.01 0.03 0.01 0.01 -0.00 0.01 0.03 0.15 0.04 6 7 -0.01 0.05 0.01 0.01 0.03 -0.01 0.03 -0.03 -0.02 7 7 0.00 -0.02 -0.01 -0.01 0.01 0.00 0.00 -0.11 -0.01 8 7 0.01 -0.02 0.00 -0.01 0.01 -0.00 0.05 -0.10 0.01 9 7 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.03 0.01 -0.01 10 6 -0.01 0.02 0.00 -0.02 -0.00 -0.02 -0.05 0.05 -0.01 11 6 -0.00 0.02 -0.01 -0.06 0.04 -0.04 0.05 -0.17 0.14 12 6 -0.04 0.06 -0.01 -0.01 -0.07 -0.06 -0.19 0.29 -0.15 13 6 0.02 -0.09 -0.03 0.03 -0.03 0.18 -0.01 0.04 0.03 14 6 -0.00 0.00 -0.00 -0.01 0.02 0.01 0.01 -0.10 -0.06 15 6 0.01 -0.05 -0.02 -0.00 -0.03 -0.07 0.03 0.08 0.07 16 6 -0.02 0.07 0.02 0.09 0.02 -0.02 0.01 -0.03 -0.01 17 6 0.01 0.03 -0.01 -0.30 -0.18 0.38 -0.02 -0.03 0.05 18 6 0.01 -0.05 -0.01 0.01 -0.02 0.01 0.02 0.04 -0.02 19 6 -0.00 -0.01 0.00 0.19 0.09 -0.15 0.02 0.01 -0.02 20 6 0.02 -0.03 -0.01 -0.17 -0.04 -0.01 -0.01 0.01 0.02 21 6 -0.00 -0.01 0.01 -0.00 0.01 -0.00 -0.02 -0.06 0.06 22 6 0.02 -0.09 -0.02 0.00 -0.02 0.02 0.01 0.00 -0.03 23 6 -0.01 0.03 0.01 0.01 0.01 -0.04 0.00 -0.01 -0.01 24 6 -0.03 0.12 0.02 -0.01 0.02 0.00 0.03 -0.02 -0.02 25 6 0.02 -0.02 0.01 -0.00 0.01 -0.00 0.08 -0.08 0.03 26 6 0.01 -0.05 -0.01 -0.00 -0.01 -0.01 -0.01 0.00 0.04 27 6 0.02 -0.07 -0.01 0.01 -0.01 -0.00 -0.03 0.00 -0.02 28 6 -0.02 0.07 0.01 -0.01 0.01 -0.00 -0.00 -0.02 0.03 29 6 -0.02 0.07 0.01 0.00 0.02 0.00 -0.02 -0.02 -0.01 30 6 0.03 -0.14 -0.02 0.01 -0.03 -0.00 -0.02 0.03 0.01 31 6 -0.01 0.04 0.01 -0.01 0.01 -0.00 0.02 -0.00 -0.01 32 1 -0.01 0.02 -0.02 -0.04 0.05 -0.02 0.08 -0.17 0.17 33 1 -0.03 0.05 -0.04 0.00 -0.10 -0.09 -0.18 0.23 -0.14 34 1 -0.01 0.08 0.01 0.02 -0.08 -0.05 -0.17 0.33 -0.12 35 1 0.02 -0.02 -0.00 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 0.02 0.05 0.04 0.08 0.12 -0.01 -0.22 -0.39 38 1 0.02 -0.01 -0.01 0.08 0.00 0.06 -0.06 0.04 -0.06 39 1 -0.02 0.15 0.02 -0.29 -0.18 0.41 0.01 -0.10 0.04 40 1 0.04 -0.20 -0.04 0.24 0.10 -0.11 0.00 0.09 0.01 41 1 0.01 -0.00 0.01 0.06 0.04 -0.07 0.05 -0.01 -0.01 42 1 -0.00 -0.04 -0.00 -0.03 0.02 -0.01 -0.02 -0.20 0.01 43 1 -0.17 0.76 0.20 -0.03 0.14 0.06 0.02 0.01 -0.04 44 1 0.02 -0.01 0.02 0.01 0.01 -0.00 0.11 -0.06 0.06 45 1 0.07 -0.24 -0.04 0.01 -0.06 -0.01 -0.06 0.06 0.04 46 1 0.05 -0.20 -0.03 0.02 -0.04 -0.02 -0.07 0.05 0.03 47 1 -0.04 0.13 0.02 -0.01 0.02 0.00 0.00 -0.01 0.02 48 1 -0.04 0.18 0.03 0.00 0.03 0.00 -0.01 -0.01 -0.01 55 56 57 A A A Frequencies -- 770.5430 774.2319 777.6025 Red. masses -- 3.1644 2.1383 5.7502 Frc consts -- 1.1070 0.7552 2.0486 IR Inten -- 30.6786 42.1152 11.5453 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.01 -0.05 0.01 0.01 -0.01 -0.06 -0.01 -0.01 2 9 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 8 -0.03 -0.04 0.08 -0.01 -0.02 0.03 -0.00 -0.01 0.01 5 7 0.02 0.03 0.02 0.01 0.01 0.01 -0.01 -0.03 -0.01 6 7 -0.07 0.01 0.10 -0.02 -0.02 0.01 0.01 -0.03 0.10 7 7 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.00 8 7 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.02 -0.00 9 7 0.01 -0.00 -0.01 -0.03 0.00 0.01 0.16 0.05 -0.07 10 6 -0.03 0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 11 6 0.18 0.10 -0.06 0.07 0.04 -0.03 -0.06 0.04 -0.04 12 6 -0.06 -0.02 -0.10 -0.02 -0.02 -0.04 0.04 -0.05 0.04 13 6 -0.03 0.09 0.02 -0.01 0.03 0.01 0.01 -0.03 -0.01 14 6 0.04 0.04 0.00 0.02 0.02 0.01 -0.01 0.01 -0.00 15 6 0.01 -0.12 0.15 0.00 -0.03 0.04 -0.02 -0.03 0.07 16 6 0.03 -0.05 -0.02 0.01 -0.02 -0.01 -0.00 0.02 0.00 17 6 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.01 -0.08 -0.08 -0.06 0.11 0.02 0.12 0.10 -0.05 19 6 0.02 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 20 6 -0.01 0.04 0.02 -0.00 0.02 0.01 0.00 -0.01 -0.00 21 6 -0.01 -0.00 0.01 -0.00 0.00 0.00 0.01 0.01 -0.01 22 6 -0.00 0.09 -0.05 0.01 -0.14 -0.04 0.10 -0.02 -0.11 23 6 0.01 -0.03 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 24 6 -0.01 0.07 0.01 0.00 -0.12 -0.00 0.18 -0.00 -0.08 25 6 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.01 0.02 -0.00 26 6 0.02 -0.02 0.02 -0.01 0.04 -0.04 0.01 -0.03 0.27 27 6 -0.01 -0.02 0.01 0.03 0.03 0.03 -0.19 -0.01 -0.16 28 6 0.01 0.04 0.01 0.02 -0.05 -0.04 0.02 -0.06 0.21 29 6 -0.02 0.03 0.00 0.04 -0.06 0.02 -0.14 -0.04 -0.15 30 6 0.01 -0.07 -0.01 -0.01 0.11 0.01 -0.11 0.02 0.05 31 6 0.00 0.02 0.01 -0.01 -0.04 0.01 0.12 0.02 -0.05 32 1 0.10 -0.04 -0.21 0.05 -0.01 -0.08 -0.11 0.04 -0.08 33 1 -0.04 -0.07 -0.20 -0.01 -0.03 -0.08 0.04 -0.04 0.02 34 1 0.02 -0.02 -0.07 0.01 -0.02 -0.03 0.04 -0.06 0.03 35 1 -0.09 -0.33 -0.29 -0.03 -0.12 -0.11 0.02 -0.04 -0.00 36 1 -0.12 0.13 0.35 -0.04 0.05 0.14 0.02 -0.09 -0.04 37 1 -0.15 0.00 0.15 -0.05 0.01 0.08 0.02 0.06 0.11 38 1 0.08 -0.03 0.06 0.03 -0.01 0.02 0.02 -0.01 -0.00 39 1 0.07 -0.22 -0.05 0.03 -0.08 -0.02 -0.02 0.07 0.02 40 1 -0.00 0.20 0.07 -0.00 0.07 0.03 0.02 -0.06 -0.01 41 1 0.03 -0.11 -0.02 0.01 -0.05 -0.01 -0.01 0.05 0.01 42 1 -0.03 -0.02 -0.01 -0.01 -0.00 -0.01 0.01 0.04 -0.00 43 1 0.07 -0.31 -0.15 -0.17 0.75 0.18 -0.05 0.38 0.05 44 1 0.03 0.00 0.01 0.01 0.00 0.00 -0.02 0.01 -0.01 45 1 0.05 -0.16 -0.00 -0.02 0.28 -0.00 -0.27 0.05 0.26 46 1 0.02 -0.18 0.01 -0.01 0.31 0.04 -0.40 0.04 0.10 47 1 0.03 0.01 -0.01 -0.01 -0.01 -0.02 0.09 0.02 0.10 48 1 -0.02 -0.01 -0.00 -0.00 0.01 0.02 -0.02 0.03 -0.14 58 59 60 A A A Frequencies -- 835.6764 846.6749 853.8804 Red. masses -- 1.5028 1.3426 4.5043 Frc consts -- 0.6183 0.5671 1.9350 IR Inten -- 19.1096 9.5488 38.7370 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.14 -0.03 -0.01 2 9 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 9 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 4 8 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 0.00 -0.01 5 7 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 6 7 0.00 -0.00 0.01 0.00 0.01 0.01 0.03 -0.01 0.05 7 7 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 -0.01 0.01 10 6 -0.02 0.03 0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.01 11 6 0.02 -0.01 0.01 -0.01 0.00 -0.00 -0.07 0.01 -0.00 12 6 0.00 -0.02 -0.03 0.00 -0.00 0.00 0.01 -0.01 0.03 13 6 -0.02 0.08 0.02 0.00 -0.00 -0.00 0.00 -0.04 -0.01 14 6 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.02 15 6 0.01 -0.00 0.02 0.00 -0.00 0.00 0.03 -0.01 0.06 16 6 0.01 -0.05 -0.01 -0.00 0.00 0.00 -0.00 0.02 0.01 17 6 0.02 -0.08 -0.02 -0.00 0.00 0.00 -0.00 0.01 0.01 18 6 0.01 0.00 -0.01 0.02 -0.03 -0.01 0.12 0.04 -0.07 19 6 -0.01 0.05 0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.01 20 6 0.03 -0.11 -0.02 -0.00 0.00 0.00 -0.00 0.02 0.01 21 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 22 6 0.02 0.01 -0.01 0.03 0.01 -0.00 0.35 0.09 -0.07 23 6 -0.01 0.05 0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.00 24 6 -0.00 0.00 0.00 -0.01 0.05 0.01 0.01 0.01 -0.01 25 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 26 6 -0.00 -0.00 -0.01 0.02 -0.10 -0.02 -0.05 0.02 -0.09 27 6 0.01 -0.00 0.01 -0.00 0.04 0.02 0.06 -0.04 0.12 28 6 -0.01 -0.00 -0.01 0.01 -0.09 -0.02 -0.11 0.01 -0.09 29 6 0.00 -0.00 0.02 -0.01 0.05 0.02 0.01 -0.05 0.14 30 6 0.00 0.00 -0.00 -0.00 0.03 0.00 0.02 0.02 -0.01 31 6 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.01 0.01 32 1 0.02 -0.03 0.00 -0.01 0.00 -0.00 -0.10 0.04 -0.01 33 1 0.00 -0.04 -0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.01 34 1 -0.01 -0.05 -0.05 0.00 0.00 0.00 0.03 0.00 0.05 35 1 -0.02 -0.01 -0.02 0.00 0.00 0.01 0.03 0.03 0.05 36 1 -0.01 0.03 0.03 0.00 -0.01 -0.01 0.04 -0.11 -0.13 37 1 -0.01 -0.03 -0.03 0.00 0.00 0.00 0.04 0.03 0.02 38 1 -0.02 -0.01 -0.05 0.00 0.00 -0.00 0.02 0.00 -0.02 39 1 -0.12 0.48 0.12 0.00 -0.01 -0.00 0.02 -0.07 -0.00 40 1 0.07 -0.27 -0.07 -0.00 0.01 0.00 -0.00 0.06 0.02 41 1 -0.17 0.73 0.19 0.01 -0.02 -0.01 0.05 -0.15 -0.04 42 1 -0.01 0.01 -0.00 0.00 0.00 0.00 0.02 0.02 0.01 43 1 0.03 0.02 -0.02 0.05 0.05 -0.02 0.56 0.18 -0.23 44 1 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.01 0.01 0.00 45 1 0.01 0.01 -0.01 -0.14 0.59 0.07 0.08 -0.12 -0.11 46 1 0.01 0.00 0.01 0.09 -0.31 -0.04 0.03 0.21 0.13 47 1 -0.02 0.00 -0.00 -0.16 0.58 0.08 -0.14 -0.20 -0.03 48 1 -0.01 -0.01 0.01 0.07 -0.33 -0.03 -0.18 0.17 0.17 61 62 63 A A A Frequencies -- 867.8645 867.9901 881.3647 Red. masses -- 1.7037 1.6091 1.4233 Frc consts -- 0.7560 0.7143 0.6514 IR Inten -- 39.0011 89.3879 23.4209 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 0.00 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 0.01 0.00 -0.01 5 7 0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 0.02 0.02 6 7 -0.01 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 0.01 0.00 8 7 0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.02 0.03 9 7 -0.00 0.01 0.00 -0.00 0.00 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 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 16 6 0.00 -0.01 -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 0.01 -0.08 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 19 6 -0.01 0.02 0.01 0.04 -0.17 -0.04 0.00 0.00 -0.00 20 6 -0.00 0.01 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 -0.02 0.02 0.02 -0.01 0.00 0.00 -0.01 -0.00 -0.00 23 6 0.00 -0.01 -0.00 -0.02 0.10 0.03 0.00 -0.00 -0.00 24 6 -0.03 0.13 0.02 -0.00 0.02 0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.02 26 6 0.02 -0.05 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 27 6 0.02 -0.10 -0.02 0.00 -0.01 -0.00 0.00 -0.00 -0.00 28 6 0.02 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 0.02 -0.10 -0.02 0.00 -0.01 -0.00 0.00 -0.00 -0.00 30 6 -0.02 0.08 0.01 -0.00 0.01 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 0.01 -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 -0.02 34 1 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.01 0.02 35 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 36 1 -0.00 0.01 0.01 -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 -0.01 -0.00 -0.03 0.11 0.02 0.00 0.00 0.01 40 1 0.03 -0.12 -0.03 -0.21 0.86 0.23 0.01 -0.00 0.00 41 1 0.00 -0.03 -0.01 -0.06 0.26 0.07 0.01 0.00 0.00 42 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.67 0.47 0.51 43 1 -0.01 -0.09 -0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.00 44 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.14 0.10 0.11 45 1 -0.06 0.22 0.03 -0.01 0.03 0.00 -0.00 0.00 0.00 46 1 -0.14 0.55 0.07 -0.02 0.07 0.01 -0.00 0.00 -0.00 47 1 -0.05 0.25 0.03 -0.00 0.03 0.00 0.00 0.00 0.00 48 1 -0.15 0.66 0.09 -0.02 0.08 0.01 -0.00 0.00 0.00 64 65 66 A A A Frequencies -- 902.0886 903.7362 917.0975 Red. masses -- 2.7549 1.4374 5.0731 Frc consts -- 1.3208 0.6917 2.5140 IR Inten -- 35.3135 6.2734 4.1469 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.05 -0.01 -0.01 2 9 -0.01 0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 9 -0.02 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.09 0.05 -0.14 -0.01 -0.01 0.02 0.02 0.01 -0.03 5 7 -0.01 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.01 0.01 6 7 0.02 -0.00 0.04 -0.00 0.00 -0.01 -0.15 0.02 -0.22 7 7 0.03 0.03 -0.05 0.02 0.01 0.02 0.01 0.00 -0.01 8 7 -0.00 0.00 0.01 0.02 0.02 0.02 0.00 -0.01 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 10 6 -0.18 -0.02 0.01 0.03 0.00 0.00 -0.02 -0.03 0.00 11 6 0.03 -0.02 -0.00 -0.01 0.00 0.00 0.06 -0.03 -0.02 12 6 -0.10 -0.04 0.20 0.01 0.01 -0.03 -0.03 0.00 0.04 13 6 -0.05 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.02 0.01 14 6 0.02 0.01 0.02 -0.00 -0.00 -0.00 0.05 0.05 0.04 15 6 0.02 -0.03 0.02 -0.00 0.00 -0.00 -0.04 0.00 -0.08 16 6 0.02 -0.00 0.02 -0.00 0.00 -0.00 0.00 -0.01 0.00 17 6 0.01 -0.00 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 18 6 0.01 0.00 -0.02 -0.00 -0.00 0.00 -0.17 -0.05 0.09 19 6 0.05 0.01 -0.01 -0.01 -0.00 0.00 0.01 0.00 0.00 20 6 0.03 -0.00 0.02 -0.00 -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 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 24 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.08 -0.03 0.03 25 6 -0.05 -0.01 -0.02 -0.12 -0.09 -0.09 0.00 0.00 0.00 26 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.04 -0.00 0.07 27 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.02 0.01 -0.07 28 6 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.09 0.02 0.08 29 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 0.02 -0.13 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 0.08 -0.12 -0.02 -0.01 0.02 0.00 0.07 -0.15 -0.09 33 1 -0.01 -0.01 -0.42 0.00 0.01 0.06 -0.02 0.03 -0.10 34 1 0.38 0.20 0.52 -0.05 -0.03 -0.07 0.08 0.07 0.12 35 1 -0.04 -0.02 -0.04 0.01 0.01 0.01 -0.07 -0.11 -0.13 36 1 -0.04 0.10 0.13 0.01 -0.02 -0.02 -0.08 0.19 0.30 37 1 -0.05 -0.04 -0.04 0.01 0.01 0.01 -0.11 -0.03 0.03 38 1 0.10 0.05 -0.15 -0.02 -0.01 0.02 -0.00 0.01 -0.01 39 1 0.06 -0.01 0.07 -0.01 0.00 -0.01 0.01 -0.01 0.01 40 1 0.10 0.03 0.04 -0.02 -0.00 -0.01 0.02 -0.00 0.01 41 1 0.07 0.04 0.02 -0.01 -0.00 -0.00 -0.01 0.06 0.02 42 1 -0.06 -0.10 -0.11 -0.15 -0.10 -0.10 0.01 -0.01 0.00 43 1 -0.09 -0.01 -0.02 0.02 0.00 0.00 0.54 0.11 0.10 44 1 0.11 0.16 0.17 0.66 0.46 0.50 -0.02 0.00 0.00 45 1 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.09 0.00 0.08 46 1 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.02 0.00 -0.08 47 1 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.16 -0.00 0.00 48 1 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.11 0.02 -0.12 67 68 69 A A A Frequencies -- 961.9974 965.1509 974.7860 Red. masses -- 2.9476 3.8108 6.0030 Frc consts -- 1.6072 2.0915 3.3607 IR Inten -- 6.5386 161.3831 13.3908 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 -0.01 -0.00 -0.02 0.06 -0.02 0.12 -0.01 0.00 -0.01 3 9 -0.02 -0.00 -0.01 0.13 0.02 0.05 -0.01 -0.00 -0.01 4 8 -0.01 -0.02 0.04 -0.01 -0.01 0.00 -0.00 -0.02 0.00 5 7 -0.00 -0.06 -0.01 -0.01 -0.00 0.02 -0.10 -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 0.31 -0.27 -0.15 9 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.09 0.24 0.01 -0.00 0.03 0.01 0.02 0.02 0.00 11 6 0.05 0.09 0.13 0.01 0.01 0.02 0.00 0.03 0.02 12 6 0.04 -0.08 -0.00 -0.05 -0.03 0.02 -0.02 -0.04 0.02 13 6 -0.02 -0.06 -0.01 0.09 0.05 -0.06 -0.00 -0.00 0.01 14 6 0.01 -0.14 -0.10 0.00 -0.02 -0.02 -0.01 -0.02 -0.02 15 6 0.06 -0.02 0.08 0.01 -0.00 0.01 0.01 -0.00 0.01 16 6 0.00 0.02 0.02 -0.05 0.02 -0.11 0.00 -0.00 0.01 17 6 0.01 -0.05 -0.01 -0.01 -0.03 -0.02 0.00 -0.00 0.00 18 6 -0.05 -0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 19 6 0.03 -0.01 0.02 -0.10 0.03 -0.23 0.00 -0.01 0.04 20 6 -0.00 0.06 0.00 -0.01 -0.05 0.26 -0.00 0.01 -0.04 21 6 0.02 0.01 -0.04 0.00 -0.01 0.01 -0.06 -0.12 0.18 22 6 0.00 -0.01 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 0.02 -0.01 0.00 -0.12 -0.02 -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 0.26 0.22 -0.01 0.05 0.02 -0.01 0.08 0.04 33 1 0.06 -0.15 -0.04 -0.02 -0.01 -0.21 -0.02 0.03 -0.03 34 1 0.05 -0.22 -0.06 0.14 -0.02 0.11 0.10 -0.17 0.01 35 1 -0.02 0.09 -0.00 0.00 -0.00 -0.01 0.01 0.03 0.02 36 1 0.02 -0.01 -0.20 0.00 -0.01 -0.03 0.01 -0.03 -0.07 37 1 0.06 -0.22 -0.39 0.01 -0.02 -0.03 0.03 -0.02 -0.05 38 1 0.17 -0.01 -0.29 0.05 -0.00 -0.02 -0.02 -0.02 0.01 39 1 -0.04 0.33 0.13 -0.42 0.14 -0.30 0.05 -0.00 0.04 40 1 0.05 0.04 0.06 -0.34 0.06 -0.44 0.03 -0.01 0.06 41 1 0.11 -0.32 -0.11 0.06 -0.18 0.22 -0.01 0.01 -0.04 42 1 0.01 0.02 -0.04 -0.01 0.02 0.01 -0.38 0.30 0.23 43 1 0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 44 1 0.00 -0.01 -0.00 -0.05 0.04 0.01 -0.28 0.40 -0.01 45 1 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.01 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 47 1 0.04 0.01 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 48 1 0.02 0.00 -0.03 0.00 0.00 -0.00 0.00 -0.00 -0.00 70 71 72 A A A Frequencies -- 981.8255 985.0026 999.8102 Red. masses -- 1.3278 1.4834 1.3564 Frc consts -- 0.7541 0.8480 0.7988 IR Inten -- 0.0133 2.7040 0.2173 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 3 9 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.00 0.00 0.00 0.01 0.01 -0.01 -0.00 0.00 -0.00 5 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 6 7 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.00 0.00 -0.00 7 7 -0.00 0.00 0.00 -0.01 0.00 0.02 0.00 -0.00 -0.00 8 7 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.00 0.00 9 7 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 6 -0.00 0.00 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 11 6 -0.00 -0.00 -0.00 -0.01 -0.07 -0.04 -0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 0.03 0.02 -0.01 -0.00 0.00 -0.00 13 6 -0.00 -0.00 -0.00 -0.02 0.02 0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.02 0.05 0.05 0.00 0.00 0.00 15 6 -0.00 0.00 0.00 -0.03 0.01 -0.03 0.00 -0.00 -0.00 16 6 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 0.00 17 6 0.00 -0.00 -0.00 0.03 -0.11 -0.03 0.00 -0.00 -0.00 18 6 -0.00 0.02 0.00 0.02 0.00 0.00 0.00 -0.01 -0.00 19 6 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 20 6 -0.00 0.00 0.00 -0.01 0.08 0.02 -0.00 0.00 -0.00 21 6 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.00 0.00 0.00 22 6 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 23 6 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 24 6 0.01 -0.03 -0.00 0.01 0.00 -0.01 -0.00 0.01 0.00 25 6 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 26 6 -0.02 0.10 0.02 -0.00 -0.00 -0.00 -0.01 0.06 0.01 27 6 -0.01 0.05 0.01 0.00 -0.00 0.00 0.03 -0.11 -0.01 28 6 0.02 -0.10 -0.02 -0.01 0.00 -0.01 0.01 -0.06 -0.01 29 6 0.01 -0.04 -0.01 -0.00 -0.00 0.01 -0.02 0.10 0.01 30 6 -0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 31 6 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 -0.00 -0.01 -0.00 0.01 -0.22 -0.11 0.00 0.00 0.00 33 1 0.00 -0.00 0.00 0.01 -0.00 0.10 -0.00 0.00 -0.00 34 1 -0.00 -0.00 -0.00 -0.08 0.01 -0.07 0.00 0.00 0.00 35 1 -0.00 -0.00 -0.00 -0.03 -0.06 -0.05 0.00 0.00 0.00 36 1 -0.00 0.00 0.01 -0.04 0.08 0.18 -0.00 0.00 0.00 37 1 -0.00 -0.00 0.00 -0.07 0.03 0.10 0.00 0.00 0.00 38 1 -0.00 -0.00 -0.00 -0.04 -0.00 -0.01 -0.00 -0.00 0.00 39 1 -0.00 0.01 0.00 -0.18 0.71 0.18 -0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.07 0.03 -0.00 0.00 0.00 41 1 0.00 -0.01 -0.00 0.13 -0.46 -0.13 0.00 -0.00 -0.00 42 1 -0.00 0.00 0.00 -0.02 0.01 0.01 0.00 -0.00 0.00 43 1 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.02 -0.00 44 1 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 45 1 0.15 -0.57 -0.08 -0.01 0.01 -0.00 0.07 -0.29 -0.04 46 1 0.07 -0.30 -0.05 -0.00 0.00 0.01 -0.16 0.63 0.10 47 1 -0.15 0.63 0.09 -0.01 -0.02 -0.00 -0.07 0.29 0.04 48 1 -0.07 0.29 0.04 -0.00 -0.01 0.01 0.14 -0.57 -0.08 73 74 75 A A A Frequencies -- 1007.5238 1020.9720 1029.4816 Red. masses -- 2.5444 2.5073 3.2271 Frc consts -- 1.5218 1.5399 2.0151 IR Inten -- 48.9996 83.7799 5.6924 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 2 9 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.01 0.00 -0.03 0.04 0.04 -0.08 -0.01 0.00 0.00 5 7 0.01 0.04 0.03 0.03 -0.02 -0.02 -0.02 0.00 0.03 6 7 -0.00 0.00 -0.03 0.02 0.02 -0.09 -0.01 0.01 -0.04 7 7 0.05 -0.00 -0.07 -0.09 -0.01 0.13 0.09 0.02 -0.14 8 7 -0.02 0.01 0.02 0.02 0.00 -0.03 -0.02 -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 -0.04 0.02 0.15 0.01 0.08 0.04 11 6 -0.00 0.09 0.02 -0.05 -0.02 0.10 -0.02 -0.04 0.03 12 6 -0.13 -0.04 -0.00 0.00 -0.02 -0.06 0.00 -0.04 -0.02 13 6 0.06 0.08 0.04 0.01 -0.02 0.01 0.03 -0.02 0.00 14 6 -0.07 -0.02 -0.07 -0.02 0.06 -0.10 0.02 0.02 -0.01 15 6 0.04 -0.00 0.06 0.06 0.00 0.10 -0.01 0.01 0.01 16 6 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.01 17 6 0.01 -0.07 -0.02 -0.00 0.02 -0.01 -0.01 0.01 0.01 18 6 -0.03 -0.00 -0.00 0.01 0.00 -0.00 0.03 0.00 0.00 19 6 -0.04 -0.03 0.06 0.00 0.00 -0.01 -0.02 -0.01 0.02 20 6 -0.04 0.05 -0.08 -0.01 -0.01 -0.00 -0.01 -0.00 -0.02 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 -0.03 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 0.05 -0.01 0.16 27 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.09 -0.00 -0.15 28 6 0.02 0.00 0.01 -0.01 -0.00 -0.01 -0.11 -0.00 -0.16 29 6 0.00 0.00 -0.02 -0.00 -0.00 0.01 0.05 -0.01 0.18 30 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 0.01 -0.01 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.03 0.25 0.09 -0.02 -0.39 -0.09 -0.05 -0.18 -0.08 33 1 -0.11 0.09 -0.34 0.01 -0.10 0.00 0.01 -0.04 -0.04 34 1 0.23 0.07 0.21 -0.07 0.03 -0.07 0.06 -0.18 -0.06 35 1 0.12 0.01 0.10 0.11 -0.40 -0.23 -0.01 -0.13 -0.11 36 1 0.09 -0.29 -0.33 0.02 -0.34 -0.03 -0.03 -0.01 0.11 37 1 0.13 0.14 0.15 -0.05 0.23 0.48 -0.06 0.03 0.11 38 1 -0.10 -0.00 0.16 -0.03 0.03 -0.03 0.04 0.01 -0.08 39 1 -0.10 0.39 0.10 0.02 -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 0.08 -0.09 -0.05 0.10 44 1 -0.06 0.01 0.06 0.11 -0.04 -0.11 -0.12 0.05 0.11 45 1 0.01 -0.00 0.00 -0.02 0.00 -0.00 0.31 0.06 0.19 46 1 0.01 -0.00 -0.01 0.00 0.01 -0.01 0.07 0.09 -0.38 47 1 0.02 0.01 0.01 -0.01 -0.00 -0.01 0.03 0.06 -0.37 48 1 0.00 0.01 -0.02 0.00 -0.00 0.01 0.30 0.03 0.22 76 77 78 A A A Frequencies -- 1031.5327 1055.6492 1065.5807 Red. masses -- 3.0876 3.9760 2.4649 Frc consts -- 1.9357 2.6105 1.6490 IR Inten -- 32.7876 105.9348 20.8134 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 0.02 -0.02 -0.02 0.05 0.05 -0.03 0.18 7 7 -0.13 -0.03 0.20 -0.06 -0.01 0.08 0.00 0.00 -0.01 8 7 0.03 0.00 -0.05 0.01 0.02 -0.03 -0.00 -0.00 0.00 9 7 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 10 6 0.01 -0.10 -0.06 0.09 0.19 0.07 -0.03 0.04 0.12 11 6 0.04 0.08 -0.03 -0.00 -0.10 -0.02 0.05 -0.03 0.01 12 6 -0.03 0.04 0.04 -0.14 -0.07 -0.01 0.01 -0.02 -0.05 13 6 -0.03 0.03 0.00 0.19 0.01 0.01 0.01 -0.02 0.02 14 6 -0.01 -0.05 0.01 0.05 0.01 0.05 -0.04 0.01 -0.00 15 6 -0.00 -0.01 -0.01 -0.10 0.03 -0.13 -0.02 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 -0.02 -0.00 0.00 0.05 0.00 0.01 -0.10 -0.03 0.01 19 6 0.02 0.00 -0.01 -0.12 -0.06 0.11 0.00 0.00 -0.01 20 6 0.01 0.00 0.02 -0.04 0.02 -0.13 -0.02 -0.00 -0.00 21 6 0.10 -0.04 -0.09 0.09 -0.03 -0.09 -0.02 0.01 0.02 22 6 0.01 0.00 0.00 0.02 0.01 -0.01 -0.01 0.02 -0.08 23 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 24 6 -0.01 -0.00 0.00 0.04 0.01 -0.02 -0.11 -0.04 0.05 25 6 -0.03 0.06 -0.02 -0.03 0.04 0.00 0.01 -0.01 -0.00 26 6 0.04 -0.01 0.12 -0.00 0.00 -0.02 0.01 -0.00 0.04 27 6 -0.06 -0.00 -0.11 0.01 0.00 0.02 -0.03 -0.00 -0.03 28 6 -0.05 0.00 -0.10 -0.02 -0.00 0.00 0.05 0.01 0.01 29 6 0.04 -0.00 0.10 -0.01 -0.00 0.01 0.03 0.01 -0.05 30 6 0.02 0.01 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 0.04 0.32 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 0.25 0.13 0.28 -0.13 0.14 -0.04 -0.04 -0.08 35 1 -0.01 0.20 0.14 -0.08 0.03 -0.03 0.09 0.02 0.11 36 1 0.03 0.06 -0.13 -0.06 0.20 0.23 0.05 -0.15 -0.15 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 0.11 0.13 -0.00 -0.24 0.02 0.02 -0.07 39 1 -0.03 0.12 0.03 -0.05 -0.12 -0.04 0.01 -0.03 -0.03 40 1 0.01 0.02 -0.01 -0.06 -0.07 0.17 -0.00 0.00 -0.02 41 1 0.03 -0.04 0.01 0.09 0.10 -0.17 -0.09 -0.02 0.02 42 1 0.18 -0.14 -0.11 0.19 -0.13 -0.10 -0.04 0.05 0.02 43 1 0.06 0.03 -0.04 -0.03 -0.02 0.03 0.48 0.22 -0.48 44 1 0.17 -0.06 -0.16 0.07 -0.03 -0.08 0.00 -0.01 0.00 45 1 0.26 0.04 0.15 -0.06 -0.01 -0.03 0.21 0.03 0.07 46 1 0.06 0.06 -0.29 -0.03 -0.02 0.08 0.03 0.03 -0.13 47 1 0.06 0.05 -0.26 -0.05 -0.02 0.04 0.09 0.03 -0.03 48 1 0.23 0.03 0.13 -0.05 -0.01 0.01 0.12 0.03 -0.04 79 80 81 A A A Frequencies -- 1096.8242 1106.8610 1119.6066 Red. masses -- 3.0075 2.3762 1.9843 Frc consts -- 2.1317 1.7152 1.4655 IR Inten -- 8.6920 161.5486 6.2627 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 2 9 -0.01 0.01 -0.05 0.02 -0.01 0.06 0.01 -0.01 0.03 3 9 -0.03 -0.00 -0.01 0.04 0.01 0.01 0.03 0.00 0.01 4 8 0.03 0.02 -0.06 0.03 0.02 -0.04 0.02 0.01 -0.02 5 7 0.02 0.00 -0.01 0.01 -0.00 -0.03 0.00 0.00 -0.03 6 7 -0.10 -0.03 0.03 -0.01 -0.01 0.03 -0.08 -0.01 -0.01 7 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 8 7 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.01 0.01 9 7 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 0.04 -0.03 0.17 -0.06 -0.11 0.05 -0.07 0.01 0.07 11 6 0.03 0.10 0.05 -0.05 0.13 0.11 0.14 -0.03 -0.10 12 6 -0.02 -0.04 -0.06 0.05 0.01 -0.01 0.03 -0.00 -0.02 13 6 -0.03 -0.02 0.07 0.02 0.02 -0.02 -0.01 -0.00 -0.01 14 6 0.05 -0.06 -0.03 0.09 -0.04 -0.06 -0.10 0.00 0.05 15 6 -0.12 -0.01 -0.15 -0.04 -0.02 -0.08 -0.02 0.01 0.01 16 6 0.01 -0.02 0.10 -0.02 0.02 -0.11 -0.02 0.01 -0.06 17 6 0.05 0.03 -0.07 -0.03 -0.02 0.03 -0.01 -0.00 0.01 18 6 0.06 0.01 0.00 0.01 0.00 0.01 0.01 0.01 -0.03 19 6 0.06 0.03 -0.07 -0.04 -0.02 0.04 -0.01 -0.01 0.01 20 6 -0.04 -0.02 0.04 0.02 0.02 -0.04 0.01 0.01 -0.02 21 6 -0.02 0.01 0.01 -0.04 0.02 0.04 -0.03 0.01 0.02 22 6 0.04 0.00 0.02 0.00 0.00 -0.01 0.04 0.00 0.04 23 6 0.04 0.00 0.02 -0.08 -0.01 -0.03 -0.05 -0.01 -0.02 24 6 0.09 0.03 -0.05 0.01 0.00 -0.00 0.04 0.01 -0.04 25 6 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.01 26 6 0.00 0.00 -0.02 0.00 0.00 -0.00 -0.01 -0.00 0.01 27 6 0.02 0.00 0.02 0.00 -0.00 0.00 0.03 0.00 0.02 28 6 -0.04 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 29 6 -0.02 -0.01 0.04 0.00 -0.00 0.00 -0.02 -0.01 0.04 30 6 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 32 1 0.18 0.11 0.19 0.01 0.08 0.13 0.30 0.02 0.07 33 1 -0.02 -0.07 -0.04 0.07 -0.16 0.10 0.05 -0.13 0.04 34 1 0.00 0.02 -0.02 -0.14 0.15 -0.04 -0.09 0.07 -0.04 35 1 -0.05 0.03 -0.06 -0.10 -0.14 -0.27 0.12 0.23 0.34 36 1 -0.03 0.14 0.07 -0.07 0.16 0.20 0.09 -0.17 -0.32 37 1 -0.02 -0.13 -0.17 -0.12 -0.16 -0.15 0.19 0.13 0.06 38 1 -0.04 0.01 0.02 -0.09 0.01 0.15 0.06 0.01 -0.10 39 1 0.10 0.05 -0.02 -0.06 0.01 0.01 -0.01 -0.02 0.00 40 1 -0.19 0.04 -0.29 0.35 -0.02 0.39 0.24 -0.00 0.24 41 1 -0.54 -0.18 0.19 0.40 0.14 -0.17 0.19 0.07 -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 -0.10 0.23 0.03 0.04 -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 -0.04 -0.01 46 1 -0.03 -0.03 0.11 -0.02 -0.01 0.03 0.05 0.01 -0.01 47 1 -0.05 -0.01 0.00 -0.02 -0.01 0.01 0.06 0.02 -0.08 48 1 -0.09 -0.02 0.04 0.01 0.00 0.00 -0.15 -0.04 0.03 82 83 84 A A A Frequencies -- 1139.4602 1147.1569 1159.5270 Red. masses -- 1.4223 1.5303 2.3751 Frc consts -- 1.0880 1.1865 1.8815 IR Inten -- 8.2336 49.4018 12.9573 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 0.03 0.02 -0.05 9 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.01 0.00 0.02 -0.03 -0.01 -0.02 0.06 0.01 -0.10 11 6 0.03 -0.01 -0.03 0.03 0.01 0.03 0.07 -0.03 0.12 12 6 0.00 -0.00 -0.00 0.02 0.01 0.00 -0.03 0.04 0.02 13 6 -0.01 -0.00 0.00 0.04 0.02 -0.03 -0.11 -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 0.01 0.04 0.02 0.01 -0.01 0.03 0.01 -0.02 25 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.06 0.00 0.08 26 6 0.04 0.02 -0.06 0.01 0.00 -0.01 0.00 0.00 -0.00 27 6 -0.07 -0.02 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 28 6 -0.08 -0.02 -0.02 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 29 6 0.05 0.02 -0.05 0.00 0.00 0.00 -0.00 -0.00 0.01 30 6 0.02 -0.00 0.05 -0.00 -0.00 0.01 -0.01 -0.00 0.00 31 6 -0.01 0.00 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 0.03 0.02 -0.01 0.14 -0.03 0.10 0.23 -0.06 0.22 33 1 0.01 -0.02 -0.00 0.03 -0.07 0.03 -0.10 0.36 0.05 34 1 -0.01 0.01 -0.00 -0.04 0.07 0.01 0.12 -0.29 -0.06 35 1 0.02 0.05 0.07 0.04 -0.05 -0.00 0.12 -0.21 -0.08 36 1 0.02 -0.02 -0.06 0.01 -0.08 -0.05 0.02 -0.22 -0.05 37 1 0.04 0.02 -0.00 0.02 0.05 0.07 0.01 0.15 0.25 38 1 0.01 0.00 -0.03 0.01 0.00 0.03 -0.07 -0.01 0.10 39 1 0.04 0.00 0.03 -0.44 -0.05 -0.32 0.06 0.02 0.06 40 1 0.08 0.00 0.06 -0.44 -0.02 -0.31 0.26 0.02 0.17 41 1 -0.03 -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 0.05 -0.10 43 1 0.03 0.00 -0.03 -0.03 -0.02 0.04 -0.02 -0.02 0.04 44 1 0.01 -0.01 -0.01 -0.01 -0.00 0.01 -0.28 0.14 0.24 45 1 0.36 0.10 -0.03 0.02 0.01 -0.01 -0.03 -0.01 -0.01 46 1 -0.37 -0.15 0.41 -0.05 -0.02 0.07 -0.03 -0.02 0.07 47 1 -0.31 -0.12 0.29 -0.04 -0.01 0.03 -0.01 -0.00 -0.01 48 1 0.50 0.12 0.00 0.05 0.01 0.01 0.00 -0.00 0.01 85 86 87 A A A Frequencies -- 1163.1968 1187.1403 1198.8989 Red. masses -- 1.8095 2.3289 1.4324 Frc consts -- 1.4425 1.9338 1.2131 IR Inten -- 84.5910 30.3150 27.5196 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.00 0.00 3 9 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.00 0.00 -0.01 0.01 0.01 -0.03 0.00 -0.00 0.00 5 7 0.05 -0.04 -0.03 0.01 0.01 0.03 -0.00 -0.00 0.00 6 7 0.02 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 0.01 0.01 -0.01 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.01 0.02 10 6 -0.02 -0.01 0.03 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 0.02 0.00 0.04 -0.01 -0.00 -0.01 16 6 0.01 0.00 -0.01 -0.02 -0.02 0.07 0.00 0.00 -0.00 17 6 0.01 0.00 0.01 -0.05 0.01 -0.07 0.00 -0.00 0.00 18 6 -0.00 0.00 -0.00 0.01 0.00 0.01 0.04 0.01 -0.01 19 6 -0.02 -0.01 0.01 0.06 0.02 -0.02 -0.00 -0.00 0.00 20 6 -0.02 0.00 -0.02 0.06 0.00 0.04 -0.00 -0.00 -0.00 21 6 0.01 0.07 -0.08 0.02 -0.00 -0.02 0.00 -0.00 0.00 22 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.02 0.01 -0.01 23 6 0.01 0.00 0.00 -0.03 -0.01 -0.00 0.00 0.00 0.00 24 6 -0.01 -0.00 0.01 -0.01 -0.01 0.01 -0.02 -0.01 0.02 25 6 -0.08 -0.06 0.15 -0.01 -0.00 0.02 0.00 0.00 -0.00 26 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 0.00 0.04 27 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.03 -0.00 -0.04 28 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.04 29 6 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 -0.00 -0.03 30 6 0.00 0.00 -0.00 0.01 0.00 -0.00 0.13 0.04 -0.06 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 32 1 -0.07 0.02 -0.07 -0.20 0.02 -0.20 0.03 -0.00 0.02 33 1 0.02 -0.10 -0.02 -0.09 0.19 -0.02 0.00 -0.00 0.00 34 1 -0.09 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 0.01 -0.02 0.02 0.01 -0.01 -0.00 -0.00 0.00 39 1 0.02 -0.00 0.01 -0.31 -0.02 -0.31 0.01 0.00 0.01 40 1 -0.08 -0.01 -0.05 0.28 0.02 0.16 -0.01 -0.00 -0.01 41 1 -0.11 -0.03 0.01 0.52 0.15 -0.09 -0.02 -0.01 0.00 42 1 -0.38 0.59 -0.05 0.04 -0.02 -0.02 0.00 -0.00 -0.00 43 1 0.00 0.00 -0.01 0.03 0.01 -0.04 -0.14 -0.06 0.11 44 1 -0.39 0.14 0.39 -0.06 0.02 0.05 -0.00 0.00 -0.00 45 1 0.01 0.00 0.00 0.03 0.01 0.01 0.37 0.08 0.08 46 1 0.01 0.01 -0.02 0.04 0.02 -0.07 0.13 0.07 -0.27 47 1 0.00 0.00 0.00 -0.02 -0.01 0.04 -0.35 -0.16 0.52 48 1 0.00 0.00 -0.00 -0.05 -0.01 -0.01 -0.49 -0.10 -0.09 88 89 90 A A A Frequencies -- 1219.4737 1225.3135 1235.3847 Red. masses -- 2.1906 1.8564 1.9244 Frc consts -- 1.9194 1.6421 1.7304 IR Inten -- 41.2497 45.7203 1.4806 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.01 2 9 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.01 0.00 -0.01 -0.03 -0.01 0.03 0.00 0.00 -0.00 5 7 -0.02 -0.00 0.03 0.06 -0.01 -0.07 -0.01 0.02 -0.01 6 7 0.03 0.00 0.02 0.00 -0.00 0.01 -0.02 0.00 -0.03 7 7 0.01 -0.01 -0.01 -0.04 0.04 0.01 0.01 -0.02 0.01 8 7 0.00 0.02 -0.02 -0.01 -0.05 0.07 0.01 0.01 -0.02 9 7 -0.06 -0.02 0.02 -0.03 -0.01 0.01 -0.05 -0.02 0.02 10 6 -0.03 -0.02 0.02 0.11 0.05 -0.05 -0.02 -0.00 0.01 11 6 -0.03 0.02 -0.01 0.01 -0.06 0.04 0.02 0.01 -0.01 12 6 0.01 0.01 -0.01 -0.04 -0.03 0.02 0.01 -0.01 0.00 13 6 0.03 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 -0.01 0.02 16 6 0.01 0.00 -0.01 -0.03 -0.02 0.03 0.00 0.00 -0.00 17 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 18 6 -0.00 0.01 -0.06 0.01 0.00 0.00 -0.02 -0.02 0.06 19 6 -0.01 -0.00 0.00 0.03 0.01 -0.01 -0.00 -0.00 0.00 20 6 -0.01 0.00 -0.01 0.01 -0.00 0.02 -0.00 0.00 -0.00 21 6 0.02 -0.01 -0.01 -0.03 0.03 0.01 -0.01 -0.00 0.01 22 6 0.08 0.03 -0.05 0.01 0.00 -0.01 -0.08 -0.03 0.06 23 6 0.00 -0.00 0.01 -0.01 0.00 -0.02 0.00 -0.00 0.00 24 6 -0.12 -0.03 0.02 -0.01 -0.00 -0.00 0.13 0.04 -0.05 25 6 -0.01 0.01 0.00 0.03 -0.02 -0.01 -0.01 0.00 0.00 26 6 -0.06 -0.02 0.06 -0.03 -0.01 0.03 -0.04 -0.02 0.04 27 6 -0.09 -0.03 0.03 -0.03 -0.01 0.00 -0.02 -0.00 -0.03 28 6 0.08 0.02 -0.02 0.02 0.01 -0.01 -0.00 0.00 -0.03 29 6 0.08 0.02 -0.04 0.02 0.01 -0.00 0.00 -0.00 0.04 30 6 0.15 0.05 -0.08 0.07 0.02 -0.04 0.15 0.05 -0.06 31 6 -0.02 -0.01 0.01 -0.01 -0.00 0.01 -0.02 -0.01 0.01 32 1 0.04 -0.06 -0.00 -0.09 0.14 0.07 -0.01 -0.00 -0.04 33 1 -0.02 0.08 0.05 0.02 -0.15 -0.14 0.01 -0.02 0.01 34 1 0.00 -0.14 -0.08 0.03 0.33 0.21 -0.01 -0.01 -0.01 35 1 -0.03 0.03 -0.00 0.04 -0.11 -0.07 0.00 0.02 0.03 36 1 -0.00 0.04 0.02 -0.01 -0.07 0.04 0.00 -0.00 -0.03 37 1 -0.01 -0.04 -0.04 -0.02 0.06 0.11 0.02 0.00 -0.01 38 1 -0.05 -0.00 0.07 0.10 0.00 -0.16 -0.00 -0.00 0.00 39 1 -0.01 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 40 1 -0.05 -0.00 -0.03 0.15 0.01 0.10 -0.02 -0.00 -0.01 41 1 -0.02 -0.00 -0.00 0.07 0.01 0.01 -0.01 -0.00 -0.00 42 1 0.11 -0.14 -0.02 -0.35 0.44 0.05 0.10 -0.15 0.00 43 1 -0.44 -0.18 0.36 -0.03 -0.01 0.02 0.47 0.20 -0.38 44 1 -0.09 0.06 0.06 0.32 -0.22 -0.22 -0.13 0.08 0.09 45 1 -0.29 -0.08 0.05 -0.18 -0.05 0.01 -0.48 -0.13 -0.01 46 1 -0.30 -0.12 0.31 -0.12 -0.05 0.13 -0.23 -0.09 0.26 47 1 0.20 0.07 -0.17 0.05 0.02 -0.05 -0.03 -0.01 0.02 48 1 0.27 0.07 -0.02 0.02 0.01 -0.01 -0.25 -0.06 0.01 91 92 93 A A A Frequencies -- 1240.2176 1248.7957 1274.4856 Red. masses -- 2.4502 4.2791 1.7656 Frc consts -- 2.2205 3.9317 1.6897 IR Inten -- 11.3312 117.9160 32.4628 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.01 -0.02 0.02 -0.09 0.01 -0.00 0.02 3 9 0.01 0.00 0.00 0.09 0.02 0.02 -0.06 -0.01 -0.00 4 8 -0.02 -0.00 0.01 -0.00 -0.00 0.02 0.00 0.00 -0.00 5 7 -0.02 0.15 -0.14 -0.01 -0.03 0.03 -0.00 -0.01 0.01 6 7 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 7 7 0.02 -0.11 0.07 0.00 0.02 -0.02 0.00 0.00 -0.00 8 7 0.05 0.01 -0.08 -0.01 0.00 0.01 -0.00 0.00 -0.00 9 7 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 0.05 0.05 -0.04 -0.09 -0.01 -0.11 -0.02 -0.01 -0.02 11 6 0.00 -0.04 0.03 -0.00 0.01 0.02 0.00 -0.00 0.00 12 6 0.03 -0.11 0.03 0.00 0.03 0.01 0.00 0.01 0.00 13 6 -0.02 -0.01 0.01 0.17 -0.00 0.17 0.03 -0.00 0.04 14 6 0.01 0.02 -0.02 -0.01 0.00 -0.01 -0.00 0.00 -0.00 15 6 -0.01 0.01 -0.02 0.00 -0.01 0.01 0.00 -0.00 0.00 16 6 -0.02 -0.02 0.04 0.02 -0.07 0.27 -0.11 -0.02 -0.04 17 6 0.01 0.01 -0.01 0.14 0.06 -0.10 -0.01 -0.01 0.05 18 6 0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 6 0.01 0.00 -0.01 -0.03 -0.01 0.01 0.00 0.00 -0.01 20 6 -0.00 -0.00 0.01 -0.08 -0.00 -0.06 0.04 0.01 0.01 21 6 -0.09 0.03 0.09 0.02 -0.01 -0.01 0.00 -0.00 -0.00 22 6 0.02 0.01 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 -0.02 -0.00 -0.02 -0.23 -0.03 -0.08 0.18 0.06 -0.06 24 6 -0.03 -0.01 0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 25 6 -0.02 0.00 0.02 0.00 0.00 -0.01 -0.00 0.00 -0.00 26 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 29 6 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 30 6 -0.02 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 32 1 -0.06 0.13 0.07 0.05 -0.07 0.01 0.00 0.01 0.01 33 1 0.08 -0.23 -0.11 0.01 -0.01 0.05 0.01 -0.03 -0.01 34 1 -0.01 0.26 0.18 -0.03 0.01 -0.01 -0.02 -0.02 -0.02 35 1 0.03 -0.08 -0.06 0.01 -0.02 -0.00 0.00 -0.01 -0.00 36 1 -0.01 -0.05 0.04 0.00 -0.02 -0.01 0.00 -0.01 -0.00 37 1 -0.02 0.03 0.07 0.01 0.01 0.02 -0.00 0.00 0.00 38 1 0.07 0.00 -0.12 0.01 -0.00 0.06 0.02 0.00 0.03 39 1 -0.05 0.00 -0.07 -0.41 0.05 -0.62 -0.55 -0.04 -0.43 40 1 0.11 0.00 0.08 0.24 -0.01 0.27 0.37 0.01 0.30 41 1 0.02 0.01 -0.00 -0.02 0.03 -0.10 -0.41 -0.14 0.16 42 1 0.24 -0.41 0.06 -0.03 0.05 -0.01 0.01 -0.01 -0.00 43 1 -0.11 -0.05 0.08 0.02 0.01 -0.01 0.00 0.00 0.00 44 1 -0.43 0.26 0.31 0.06 -0.03 -0.05 -0.01 0.01 0.00 45 1 0.08 0.02 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 46 1 0.04 0.02 -0.04 -0.00 -0.00 0.01 -0.00 -0.00 0.01 47 1 0.02 0.00 -0.01 -0.01 -0.00 0.01 -0.00 -0.00 0.00 48 1 0.06 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 94 95 96 A A A Frequencies -- 1297.4749 1310.3506 1323.2902 Red. masses -- 4.6107 3.0286 2.6821 Frc consts -- 4.5731 3.0639 2.7672 IR Inten -- 13.5326 59.1670 5.6798 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 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.00 -0.00 -0.03 -0.02 -0.01 -0.03 -0.02 0.01 11 6 0.04 0.01 0.01 -0.00 0.03 0.01 0.01 -0.10 -0.02 12 6 0.00 0.01 -0.00 0.03 -0.07 0.04 0.00 0.03 -0.03 13 6 0.00 0.00 0.00 0.01 -0.00 0.01 -0.02 -0.05 0.18 14 6 -0.02 -0.00 -0.01 -0.00 -0.01 0.00 0.02 0.05 -0.03 15 6 -0.03 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 16 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.09 0.04 -0.07 17 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.07 0.01 -0.09 18 6 0.25 0.00 0.20 0.00 0.00 0.00 -0.00 -0.00 -0.01 19 6 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.07 0.00 -0.08 20 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.10 0.04 -0.05 21 6 0.00 -0.00 -0.00 -0.01 -0.01 0.03 0.01 -0.05 0.03 22 6 0.00 0.04 -0.14 0.00 0.00 -0.00 0.00 -0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 0.12 24 6 -0.00 -0.04 0.31 0.00 -0.00 0.01 0.00 0.00 0.00 25 6 0.00 0.01 -0.01 -0.04 -0.18 0.21 -0.02 -0.02 0.04 26 6 -0.13 -0.02 -0.06 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 6 -0.02 0.01 -0.08 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 0.07 0.03 -0.09 0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 -0.07 -0.01 -0.09 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 30 6 0.07 0.00 0.11 0.00 -0.00 0.01 0.00 -0.00 0.01 31 6 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 0.00 0.00 -0.03 0.07 -0.12 -0.02 -0.24 0.69 0.26 33 1 0.01 -0.04 -0.01 -0.04 0.23 0.03 0.03 -0.15 0.03 34 1 -0.03 0.02 -0.01 0.10 -0.34 -0.05 -0.10 0.24 0.02 35 1 0.04 0.01 0.05 -0.01 0.02 0.01 0.04 -0.12 -0.10 36 1 -0.00 -0.02 -0.02 0.00 0.01 -0.02 -0.02 -0.07 0.13 37 1 0.03 0.02 0.01 0.01 -0.01 -0.02 -0.08 0.04 0.10 38 1 0.00 0.00 -0.00 0.01 -0.00 0.01 0.13 0.02 -0.18 39 1 -0.01 0.00 -0.01 -0.02 -0.00 -0.02 -0.03 0.01 -0.06 40 1 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.04 0.01 0.01 41 1 -0.01 -0.00 0.00 -0.03 -0.01 0.00 -0.07 -0.02 0.00 42 1 0.01 -0.02 -0.00 0.06 -0.10 0.02 0.08 -0.15 0.03 43 1 0.02 0.05 -0.17 -0.00 0.00 -0.00 -0.00 -0.01 0.00 44 1 -0.03 0.03 0.01 0.52 -0.56 -0.16 0.04 -0.06 -0.00 45 1 -0.44 -0.10 -0.10 -0.01 -0.00 -0.00 0.02 0.00 0.00 46 1 0.26 0.14 -0.49 0.01 0.00 -0.01 -0.01 -0.00 0.01 47 1 0.06 0.03 -0.07 -0.00 0.00 -0.00 0.01 0.00 -0.01 48 1 0.28 0.08 -0.06 0.00 0.00 -0.00 -0.02 -0.00 -0.00 97 98 99 A A A Frequencies -- 1325.5844 1328.8596 1345.6348 Red. masses -- 2.8959 3.6626 1.7126 Frc consts -- 2.9982 3.8107 1.8271 IR Inten -- 9.9567 25.3650 9.0723 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 4 8 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.01 0.01 -0.01 5 7 0.00 0.01 -0.01 0.01 0.13 -0.10 -0.01 0.05 -0.01 6 7 0.05 0.00 0.03 -0.01 -0.00 0.00 0.02 0.00 0.01 7 7 0.00 -0.01 0.00 0.00 -0.07 0.06 -0.01 -0.01 0.01 8 7 -0.00 -0.01 0.01 -0.01 -0.13 0.14 0.00 -0.05 0.05 9 7 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 6 0.00 0.00 0.00 -0.04 0.00 -0.06 -0.07 -0.02 0.05 11 6 -0.01 -0.00 -0.00 -0.00 0.04 0.02 -0.01 -0.08 -0.05 12 6 -0.00 -0.01 0.00 0.00 -0.06 0.05 0.02 -0.04 -0.01 13 6 0.00 0.00 -0.01 -0.01 -0.05 0.18 0.03 0.02 -0.05 14 6 0.01 0.00 0.00 -0.01 -0.01 0.01 0.03 0.04 -0.02 15 6 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.00 0.02 16 6 -0.00 -0.00 0.00 0.10 0.04 -0.08 -0.03 -0.01 0.01 17 6 0.00 -0.00 0.00 -0.08 0.00 -0.08 0.04 0.00 0.03 18 6 -0.09 -0.00 -0.08 0.00 -0.00 0.00 -0.06 -0.00 -0.04 19 6 0.00 -0.00 0.00 -0.09 0.00 -0.09 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 0.10 -0.07 0.01 0.04 -0.05 22 6 0.03 0.00 0.03 -0.00 0.00 -0.00 0.01 -0.00 0.01 23 6 0.00 0.00 -0.00 -0.01 -0.03 0.12 0.00 0.01 -0.04 24 6 0.05 0.00 0.06 0.00 0.00 0.00 0.05 0.00 0.04 25 6 0.00 0.00 -0.01 0.04 0.02 -0.08 0.02 -0.01 -0.02 26 6 -0.12 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 -0.00 27 6 0.08 0.04 -0.13 -0.00 -0.00 0.00 0.00 0.00 -0.01 28 6 0.02 0.02 -0.10 -0.00 -0.00 0.00 0.02 0.01 -0.03 29 6 -0.10 -0.02 -0.03 0.00 0.00 0.00 -0.04 -0.01 0.01 30 6 0.11 -0.01 0.26 -0.00 0.00 -0.01 -0.01 0.00 -0.02 31 6 -0.01 0.00 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.04 0.01 0.05 0.10 -0.29 -0.09 -0.04 0.62 0.36 33 1 -0.01 0.04 0.01 -0.11 0.50 0.02 -0.09 0.36 0.16 34 1 0.02 -0.02 0.00 0.16 -0.46 -0.06 0.06 -0.17 -0.05 35 1 -0.01 -0.01 -0.02 -0.01 0.02 0.03 0.00 -0.10 -0.11 36 1 0.00 0.01 0.01 0.01 -0.00 -0.06 -0.01 -0.04 0.11 37 1 -0.01 -0.00 0.00 0.02 -0.02 -0.05 -0.09 0.01 0.07 38 1 -0.01 -0.00 0.01 -0.04 -0.01 0.05 0.03 0.00 -0.04 39 1 0.00 -0.00 0.00 -0.05 0.00 -0.07 -0.02 -0.01 -0.02 40 1 -0.00 -0.00 -0.00 0.06 0.00 0.04 -0.06 -0.00 -0.05 41 1 0.00 0.00 -0.00 -0.14 -0.04 0.02 0.04 0.02 -0.02 42 1 -0.01 0.02 -0.00 -0.14 0.28 -0.07 0.00 0.06 -0.05 43 1 -0.11 -0.06 0.14 0.00 0.00 -0.00 -0.02 -0.02 0.04 44 1 -0.01 0.01 0.00 -0.08 0.10 0.01 -0.03 0.02 0.02 45 1 0.42 0.10 0.03 -0.02 -0.01 -0.00 -0.20 -0.05 -0.02 46 1 -0.25 -0.11 0.33 0.01 0.00 -0.02 0.08 0.04 -0.12 47 1 0.17 0.09 -0.33 -0.01 -0.00 0.01 -0.14 -0.06 0.18 48 1 -0.50 -0.11 -0.08 0.02 0.00 0.00 0.18 0.04 0.03 100 101 102 A A A Frequencies -- 1349.9992 1367.1161 1387.6338 Red. masses -- 2.1026 1.7475 1.7669 Frc consts -- 2.2578 1.9243 2.0045 IR Inten -- 1.9198 12.7504 46.0440 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 8 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.02 0.02 0.02 5 7 -0.01 0.03 -0.00 0.06 -0.01 -0.02 -0.02 -0.03 0.08 6 7 -0.07 -0.00 -0.04 -0.01 -0.00 -0.00 0.01 0.00 0.01 7 7 -0.01 0.00 0.01 0.05 -0.06 -0.01 -0.06 0.08 -0.00 8 7 0.00 -0.03 0.03 -0.02 0.08 -0.04 0.01 -0.04 0.02 9 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.05 -0.02 0.03 -0.04 0.01 -0.01 -0.00 -0.03 -0.02 11 6 0.02 -0.04 -0.02 -0.01 0.02 0.00 0.02 0.03 0.04 12 6 0.01 -0.02 -0.01 0.00 -0.09 -0.05 0.02 -0.07 -0.06 13 6 0.02 0.01 -0.02 0.01 -0.00 -0.01 0.00 0.01 -0.01 14 6 0.01 0.02 -0.01 0.00 -0.00 0.00 -0.01 -0.02 -0.01 15 6 0.01 -0.00 0.02 0.01 -0.00 0.01 -0.01 0.00 -0.02 16 6 -0.01 -0.01 0.01 0.01 0.00 -0.01 0.01 0.00 -0.00 17 6 0.02 0.00 0.02 0.00 -0.00 0.01 -0.00 -0.00 0.01 18 6 0.15 0.01 0.10 0.01 0.00 0.00 -0.01 -0.00 -0.00 19 6 0.02 -0.00 0.02 -0.01 -0.00 0.00 -0.01 -0.00 0.00 20 6 -0.03 -0.01 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 21 6 0.00 0.03 -0.03 0.01 -0.11 0.09 -0.01 0.08 -0.06 22 6 -0.04 -0.00 -0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 23 6 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 24 6 -0.11 -0.01 -0.10 -0.00 -0.00 -0.00 0.00 0.00 0.00 25 6 0.02 -0.01 -0.01 -0.07 0.08 0.01 0.09 -0.09 -0.03 26 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.02 -0.01 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.04 -0.02 0.07 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 0.09 0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 0.01 -0.00 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 31 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 32 1 -0.10 0.33 0.11 0.09 -0.10 0.02 -0.11 -0.19 -0.21 33 1 -0.04 0.18 0.08 -0.21 0.69 0.32 -0.10 0.25 0.32 34 1 0.02 -0.11 -0.04 0.03 0.34 0.16 0.02 0.48 0.19 35 1 0.02 -0.04 -0.03 -0.02 0.00 -0.01 0.02 0.08 0.08 36 1 -0.01 -0.03 0.05 0.01 -0.00 -0.02 -0.03 0.04 0.01 37 1 -0.03 0.01 0.03 -0.01 -0.02 -0.02 0.05 0.03 0.05 38 1 0.03 0.00 -0.04 0.07 0.01 -0.13 0.24 0.03 -0.40 39 1 -0.01 -0.00 -0.01 -0.02 -0.01 -0.01 -0.00 -0.00 0.01 40 1 -0.04 -0.00 -0.03 -0.01 -0.00 0.01 0.00 -0.00 0.01 41 1 0.02 0.01 -0.01 -0.04 -0.01 0.01 -0.03 -0.01 0.01 42 1 0.01 0.02 -0.04 -0.22 0.18 0.13 0.22 -0.21 -0.09 43 1 0.08 0.04 -0.13 0.00 0.00 -0.01 -0.01 -0.00 0.01 44 1 -0.02 0.01 0.02 0.10 -0.02 -0.11 -0.17 0.06 0.16 45 1 0.40 0.09 0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 46 1 -0.15 -0.07 0.22 -0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 0.30 0.13 -0.40 0.01 0.00 -0.01 -0.01 -0.00 0.01 48 1 -0.39 -0.08 -0.07 -0.01 -0.00 -0.00 0.01 0.00 0.00 103 104 105 A A A Frequencies -- 1397.5829 1404.6719 1424.4878 Red. masses -- 1.3441 1.3502 1.4120 Frc consts -- 1.5468 1.5696 1.6882 IR Inten -- 14.1419 13.7441 164.8797 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 3 9 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 -0.00 0.01 0.00 -0.01 -0.00 0.01 0.03 -0.05 -0.03 5 7 0.01 0.01 -0.02 -0.00 -0.01 0.01 -0.03 0.01 0.02 6 7 0.03 0.01 0.00 -0.02 -0.00 -0.01 0.01 0.00 -0.00 7 7 0.02 -0.03 0.00 -0.01 0.01 -0.00 0.00 0.01 -0.01 8 7 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.01 9 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 10 6 -0.03 -0.03 0.01 0.04 0.02 -0.02 -0.02 0.11 0.01 11 6 0.06 -0.00 0.05 -0.09 0.00 -0.06 0.04 -0.02 0.00 12 6 0.00 0.02 0.02 -0.01 -0.00 -0.00 0.01 -0.06 -0.04 13 6 0.01 0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.00 -0.02 14 6 -0.01 -0.07 -0.09 0.04 -0.05 -0.06 -0.01 -0.01 -0.01 15 6 -0.04 0.00 -0.03 0.04 -0.01 0.05 -0.02 -0.00 -0.00 16 6 -0.01 -0.00 -0.01 0.02 0.00 0.01 0.03 0.00 0.03 17 6 0.01 0.00 0.00 -0.02 -0.00 -0.00 -0.03 -0.01 0.00 18 6 -0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 -0.00 19 6 0.02 0.00 0.01 -0.03 -0.00 -0.01 -0.04 -0.01 -0.01 20 6 -0.02 -0.00 -0.00 0.03 0.01 0.00 0.04 0.01 0.01 21 6 0.00 -0.02 0.01 -0.00 0.01 -0.00 0.01 0.01 -0.02 22 6 0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 23 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.02 24 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 25 6 -0.02 0.03 0.00 0.01 -0.01 -0.00 0.01 -0.01 0.01 26 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 27 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 28 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 29 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 30 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 31 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.39 0.10 -0.27 0.57 -0.10 0.43 -0.16 0.10 -0.09 33 1 0.01 0.02 -0.05 0.01 -0.05 -0.01 -0.03 0.01 0.15 34 1 -0.01 -0.18 -0.07 0.00 0.08 0.03 0.04 0.31 0.14 35 1 0.15 0.38 0.30 -0.03 0.35 0.11 0.08 0.03 0.08 36 1 -0.22 0.22 0.31 -0.14 0.22 0.27 -0.06 0.05 0.08 37 1 0.08 0.15 0.43 -0.10 0.06 0.38 0.07 0.04 0.04 38 1 0.07 0.01 -0.10 -0.00 -0.00 -0.00 -0.44 -0.07 0.72 39 1 -0.01 0.00 -0.02 0.01 -0.01 0.03 0.02 -0.02 0.05 40 1 -0.02 0.00 -0.03 0.04 -0.00 0.05 0.04 -0.01 0.07 41 1 0.03 0.01 -0.02 -0.05 -0.02 0.03 -0.09 -0.04 0.05 42 1 -0.06 0.06 0.02 0.03 -0.03 -0.01 0.03 -0.00 -0.03 43 1 -0.01 -0.00 0.01 0.01 0.01 -0.02 0.00 -0.00 -0.00 44 1 0.04 -0.01 -0.04 -0.02 0.01 0.02 0.03 -0.03 -0.01 45 1 0.01 0.00 0.00 -0.01 -0.00 -0.01 0.01 0.00 0.00 46 1 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 47 1 -0.00 -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 -- 1437.6583 1440.3089 1478.2539 Red. masses -- 3.0237 3.4628 1.9564 Frc consts -- 3.6822 4.2324 2.5188 IR Inten -- 16.6375 28.6358 38.0518 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 -0.02 0.00 -0.04 0.00 -0.00 0.00 3 9 -0.00 0.00 -0.00 0.01 -0.00 0.02 -0.00 0.00 -0.00 4 8 0.00 -0.00 -0.00 -0.02 0.02 0.01 0.01 -0.01 -0.00 5 7 -0.00 -0.00 0.00 0.02 -0.00 -0.02 0.14 -0.11 -0.09 6 7 0.04 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 7 7 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.05 0.04 0.03 8 7 0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 0.03 -0.03 9 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 10 6 -0.00 0.00 -0.00 -0.00 -0.07 0.06 -0.02 0.01 -0.01 11 6 0.00 -0.00 0.01 0.02 -0.00 0.01 0.00 -0.00 -0.00 12 6 -0.00 -0.00 -0.00 -0.01 0.04 0.01 -0.08 0.07 -0.02 13 6 -0.00 -0.00 0.01 0.00 0.05 -0.15 0.00 -0.00 0.01 14 6 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 -0.01 15 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 0.00 16 6 -0.01 -0.00 -0.01 0.19 0.00 0.15 -0.01 0.00 -0.01 17 6 0.01 0.00 -0.00 -0.14 -0.04 0.02 0.01 0.00 0.00 18 6 -0.11 -0.03 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 19 6 0.01 0.00 -0.00 -0.17 -0.04 0.01 0.01 0.00 -0.00 20 6 -0.01 -0.00 -0.00 0.18 0.03 0.05 -0.01 -0.00 -0.01 21 6 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.09 0.05 0.08 22 6 0.04 0.02 -0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 6 0.00 -0.00 0.01 -0.04 0.04 -0.17 0.00 -0.00 0.01 24 6 0.08 0.01 0.09 0.01 0.00 0.00 -0.00 -0.00 -0.00 25 6 0.00 -0.00 0.00 -0.01 0.02 -0.00 0.03 -0.03 -0.01 26 6 0.18 0.05 -0.08 0.01 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.16 -0.05 0.05 -0.01 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.17 -0.05 0.03 -0.01 -0.00 0.00 0.00 0.00 0.00 29 6 0.15 0.05 -0.08 0.01 0.00 -0.00 -0.00 -0.00 0.00 30 6 0.04 -0.01 0.11 0.00 -0.00 0.01 -0.00 0.00 -0.00 31 6 -0.01 0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.03 -0.00 -0.03 -0.16 0.12 -0.06 -0.00 0.03 0.01 33 1 -0.00 -0.00 0.01 0.01 -0.06 0.03 -0.11 -0.07 0.48 34 1 0.00 0.01 0.01 0.10 -0.29 -0.09 0.67 -0.32 0.15 35 1 0.01 -0.00 0.00 -0.00 -0.06 -0.03 0.07 -0.01 0.05 36 1 -0.00 0.00 -0.00 0.03 -0.05 -0.04 -0.03 -0.03 0.07 37 1 0.01 0.00 -0.00 -0.01 -0.01 -0.06 0.00 -0.00 -0.03 38 1 -0.01 -0.00 0.02 0.19 0.03 -0.32 -0.08 -0.02 0.13 39 1 -0.00 0.00 -0.01 0.07 -0.04 0.23 -0.02 0.00 -0.02 40 1 -0.01 0.00 -0.02 0.13 -0.05 0.31 -0.01 0.00 -0.02 41 1 0.02 0.01 -0.01 -0.45 -0.18 0.26 0.01 0.01 -0.01 42 1 0.00 -0.00 -0.00 -0.02 0.01 0.02 0.06 -0.16 0.07 43 1 -0.11 -0.04 0.08 -0.01 -0.00 0.01 0.00 0.00 -0.00 44 1 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.10 0.05 0.08 45 1 -0.48 -0.09 -0.17 -0.03 -0.01 -0.01 0.00 0.00 0.00 46 1 0.11 0.08 -0.36 0.01 0.00 -0.02 0.00 -0.00 0.00 47 1 0.08 0.07 -0.36 0.00 0.00 -0.02 0.00 0.00 -0.00 48 1 -0.45 -0.08 -0.17 -0.02 -0.00 -0.01 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 1485.5867 1486.6033 1492.5191 Red. masses -- 1.0783 1.4713 1.1743 Frc consts -- 1.4022 1.9158 1.5412 IR Inten -- 7.1057 14.7587 13.7566 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.00 0.00 -0.00 -0.01 0.01 0.01 -0.00 0.01 0.00 5 7 0.02 -0.02 -0.01 -0.09 0.07 0.03 -0.03 0.02 0.01 6 7 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.02 0.00 -0.01 7 7 -0.01 0.01 0.00 0.05 -0.06 -0.01 0.01 -0.01 -0.00 8 7 -0.00 0.01 -0.00 0.01 -0.03 0.02 0.00 -0.01 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 -0.01 0.00 11 6 -0.02 -0.02 0.00 -0.00 -0.00 0.00 -0.03 0.02 -0.02 12 6 -0.00 0.00 0.01 -0.01 0.01 -0.06 0.00 0.00 -0.01 13 6 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 6 -0.03 -0.03 0.02 0.00 -0.02 0.01 -0.04 0.03 -0.02 15 6 -0.02 -0.01 0.01 0.00 0.00 -0.00 -0.03 -0.01 0.02 16 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 18 6 0.01 0.01 -0.02 0.00 -0.00 0.00 0.02 0.02 -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 -0.01 0.00 0.01 0.04 -0.01 -0.05 0.01 -0.01 -0.01 22 6 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.02 -0.01 0.04 23 6 0.00 0.00 -0.00 0.01 -0.00 0.01 0.00 0.00 0.00 24 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 25 6 0.01 -0.01 -0.01 -0.06 0.05 0.03 -0.01 0.01 0.01 26 6 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 27 6 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.01 -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 0.00 -0.00 0.01 0.13 -0.05 0.07 33 1 -0.01 0.09 -0.09 0.02 -0.46 0.50 0.01 -0.09 0.07 34 1 -0.08 -0.03 -0.04 0.50 0.04 0.19 0.06 0.02 0.02 35 1 -0.02 -0.34 -0.16 -0.17 -0.01 -0.13 0.54 -0.27 0.29 36 1 -0.05 0.59 -0.18 0.04 0.19 -0.18 -0.19 -0.12 0.45 37 1 0.60 0.26 0.05 0.09 0.07 0.12 0.21 -0.01 -0.40 38 1 0.00 0.00 -0.00 0.07 0.01 -0.13 0.05 0.01 -0.09 39 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 40 1 0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 41 1 -0.00 -0.00 0.00 0.02 0.01 -0.01 0.01 0.00 -0.00 42 1 0.00 -0.02 0.01 -0.01 0.08 -0.05 -0.01 0.02 -0.01 43 1 0.03 0.01 -0.01 -0.00 -0.00 -0.00 0.06 0.02 -0.02 44 1 -0.03 0.02 0.03 0.14 -0.07 -0.12 0.03 -0.02 -0.03 45 1 0.02 0.00 -0.00 0.00 0.00 0.00 0.04 0.01 -0.00 46 1 0.02 0.01 -0.02 -0.00 -0.00 0.00 0.04 0.02 -0.06 47 1 0.02 0.01 -0.02 -0.00 -0.00 0.00 0.04 0.02 -0.05 48 1 0.02 0.01 -0.00 -0.00 -0.00 0.00 0.05 0.01 -0.01 112 113 114 A A A Frequencies -- 1495.9287 1512.4736 1536.6263 Red. masses -- 2.9668 2.9867 3.5066 Frc consts -- 3.9116 4.0255 4.8784 IR Inten -- 2.2322 177.0583 124.3577 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 0.01 0.01 -0.02 -0.00 -0.00 -0.00 3 9 0.00 0.00 -0.00 -0.03 -0.01 -0.01 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 7 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.07 -0.12 0.04 6 7 -0.04 -0.01 0.01 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 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 0.00 0.00 0.00 -0.03 -0.01 -0.00 -0.00 0.00 0.00 11 6 -0.04 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 13 6 0.00 -0.00 0.00 0.17 0.04 0.01 -0.00 -0.00 -0.00 14 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 0.11 0.02 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.00 16 6 0.00 0.00 -0.00 -0.09 -0.05 0.12 0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.11 0.01 -0.14 -0.00 0.00 -0.00 18 6 -0.13 -0.08 0.22 -0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.10 0.01 -0.14 -0.00 -0.00 0.00 20 6 0.00 0.00 -0.00 -0.10 -0.05 0.09 -0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.15 0.24 -0.03 22 6 0.07 0.06 -0.18 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.18 0.03 0.05 -0.00 0.00 -0.00 24 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.18 0.16 0.09 26 6 0.05 0.01 0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 0.07 0.03 -0.11 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 0.03 0.01 -0.06 0.00 0.00 -0.00 0.00 0.00 0.00 29 6 0.05 0.00 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 0.02 0.00 0.01 -0.00 0.00 33 1 0.01 -0.03 0.01 -0.01 0.04 0.02 -0.02 0.20 -0.14 34 1 0.01 0.01 0.00 -0.00 -0.02 -0.01 -0.22 0.13 -0.05 35 1 0.29 -0.20 0.13 -0.01 0.01 -0.01 -0.00 0.00 -0.00 36 1 -0.13 0.10 0.22 0.01 -0.01 -0.01 0.00 -0.00 -0.00 37 1 0.26 0.06 -0.18 -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 0.38 0.00 -0.00 -0.00 40 1 -0.00 -0.00 -0.00 0.38 0.02 0.26 -0.00 -0.00 0.00 41 1 -0.00 -0.00 -0.00 0.47 0.13 -0.06 0.00 -0.00 0.00 42 1 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.37 -0.44 -0.09 43 1 -0.29 -0.08 0.06 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 44 1 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.40 -0.21 -0.33 45 1 -0.19 -0.05 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 46 1 -0.23 -0.10 0.31 -0.00 -0.00 0.01 -0.01 -0.00 0.01 47 1 -0.20 -0.08 0.25 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 1 -0.29 -0.08 0.05 -0.01 -0.00 0.00 -0.01 -0.00 0.00 115 116 117 A A A Frequencies -- 1542.6744 1549.8102 1589.8153 Red. masses -- 7.3624 3.1755 6.7001 Frc consts -- 10.3233 4.4939 9.9776 IR Inten -- 34.3986 50.2172 0.3091 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 4 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 7 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 7 -0.33 -0.11 0.17 -0.01 -0.00 0.00 -0.07 -0.03 0.06 7 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 7 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.03 -0.01 0.01 -0.00 0.00 -0.01 10 6 -0.01 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 -0.08 -0.03 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 12 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 13 6 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 6 0.51 0.14 -0.15 0.06 0.01 -0.01 0.10 0.03 -0.04 16 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 0.03 0.04 -0.15 -0.14 -0.06 0.15 0.00 0.03 -0.14 19 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 6 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 -0.05 -0.04 0.12 0.04 0.03 -0.11 -0.01 -0.02 0.07 23 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.03 -0.00 -0.05 0.18 0.06 -0.08 0.14 -0.02 0.35 25 6 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 26 6 0.07 0.01 0.03 -0.12 -0.02 -0.05 -0.15 -0.01 -0.17 27 6 -0.00 -0.01 0.07 -0.02 -0.02 0.09 0.00 0.04 -0.24 28 6 -0.02 0.00 -0.06 -0.05 -0.03 0.13 -0.03 -0.04 0.25 29 6 -0.08 -0.01 -0.06 -0.13 -0.03 -0.03 0.16 0.02 0.15 30 6 0.07 0.00 0.11 0.13 0.04 -0.08 -0.12 0.01 -0.29 31 6 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.00 0.02 32 1 -0.45 0.02 -0.28 -0.03 -0.00 -0.02 -0.10 0.00 -0.06 33 1 0.00 -0.00 -0.02 0.00 0.00 -0.01 0.00 -0.00 -0.00 34 1 -0.02 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 35 1 0.10 -0.03 0.06 0.01 -0.00 0.01 0.01 -0.00 0.01 36 1 -0.08 0.12 0.12 -0.01 0.02 0.02 -0.01 0.01 0.02 37 1 0.12 0.04 -0.01 0.01 0.00 -0.00 0.01 0.00 -0.00 38 1 -0.03 -0.01 0.05 -0.00 -0.00 0.01 -0.00 -0.00 0.01 39 1 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 40 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 0.02 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 43 1 0.08 0.01 0.04 -0.19 -0.06 0.05 0.04 -0.01 0.06 44 1 0.02 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 45 1 -0.18 -0.05 -0.00 0.49 0.13 0.00 0.28 0.09 -0.14 46 1 0.11 0.04 -0.09 0.24 0.10 -0.25 -0.28 -0.09 0.13 47 1 -0.06 -0.01 -0.02 0.28 0.11 -0.31 0.32 0.10 -0.21 48 1 0.16 0.04 -0.04 0.41 0.09 0.03 -0.28 -0.08 0.11 118 119 120 A A A Frequencies -- 1627.0723 1640.9148 1647.0995 Red. masses -- 8.1647 5.6433 7.5692 Frc consts -- 12.7352 8.9527 12.0987 IR Inten -- 94.0389 214.0598 149.3602 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 3 9 0.00 0.01 -0.02 -0.00 0.00 -0.00 -0.01 -0.00 0.00 4 8 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 7 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 -0.00 0.03 0.01 -0.01 0.00 0.00 0.00 7 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 10 6 0.00 -0.01 0.04 -0.00 -0.00 0.00 0.02 0.01 0.00 11 6 0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.01 0.00 12 6 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 13 6 0.02 0.10 -0.33 0.00 0.00 -0.00 -0.24 -0.06 -0.00 14 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.04 -0.01 0.01 -0.00 0.00 -0.00 16 6 -0.10 -0.07 0.19 -0.00 -0.00 0.00 0.38 0.10 -0.03 17 6 0.13 -0.04 0.26 -0.00 -0.00 -0.00 0.29 0.03 0.13 18 6 0.00 0.00 -0.00 0.03 0.01 0.00 0.00 0.00 -0.00 19 6 -0.09 0.06 -0.30 0.00 0.00 0.00 -0.30 -0.04 -0.13 20 6 0.10 0.09 -0.23 0.00 0.00 -0.00 -0.34 -0.10 0.05 21 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 22 6 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 23 6 -0.06 -0.14 0.45 -0.00 -0.00 0.00 0.20 0.06 -0.02 24 6 0.00 0.00 -0.00 -0.18 -0.05 0.06 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 -0.00 0.00 0.29 0.08 -0.04 0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.22 0.08 -0.17 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.22 -0.08 0.17 -0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.28 -0.07 0.04 -0.00 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.16 0.05 -0.06 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.03 0.04 -0.00 0.02 0.00 0.01 -0.03 0.02 -0.01 33 1 0.00 0.03 -0.02 0.00 -0.00 0.00 0.01 -0.00 -0.03 34 1 -0.03 -0.04 -0.03 0.00 -0.00 0.00 -0.03 -0.01 -0.01 35 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 36 1 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.01 0.00 37 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.01 38 1 0.02 -0.00 -0.01 0.00 0.00 -0.00 -0.01 0.00 0.02 39 1 -0.35 -0.05 -0.16 0.00 -0.00 0.00 -0.19 0.03 -0.31 40 1 0.31 0.07 0.02 -0.00 0.00 -0.00 0.17 -0.04 0.32 41 1 -0.24 -0.01 -0.17 -0.00 -0.00 0.00 0.32 0.12 -0.15 42 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 0.00 -0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.38 -0.08 -0.12 -0.00 -0.00 -0.00 46 1 0.00 0.00 -0.00 -0.11 -0.08 0.33 -0.00 -0.00 0.00 47 1 -0.00 -0.00 0.00 0.13 0.08 -0.34 0.00 0.00 -0.00 48 1 -0.00 -0.00 -0.00 0.36 0.07 0.12 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2312.7036 3047.4333 3086.4629 Red. masses -- 12.6812 1.0356 1.0834 Frc consts -- 39.9623 5.6663 6.0807 IR Inten -- 371.2116 33.4623 4.2293 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 6 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 -0.51 -0.16 0.23 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.05 0.04 -0.06 12 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 13 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 6 0.00 -0.00 -0.00 -0.00 -0.04 -0.03 -0.01 -0.01 0.01 15 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 27 6 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 28 6 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 6 -0.10 -0.03 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.71 0.22 -0.31 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.56 -0.42 0.67 33 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.14 -0.03 -0.02 34 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.04 -0.07 35 1 0.00 0.00 -0.00 -0.26 -0.18 0.32 0.09 0.06 -0.10 36 1 -0.00 0.00 0.00 0.55 0.09 0.22 0.02 -0.00 0.01 37 1 0.00 -0.00 -0.00 -0.25 0.57 -0.20 -0.03 0.06 -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 -- 3089.0312 3110.3687 3136.5999 Red. masses -- 1.0638 1.1023 1.1016 Frc consts -- 5.9807 6.2829 6.3854 IR Inten -- 23.9019 39.4106 19.2105 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 6 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 7 7 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 11 6 0.01 0.01 -0.01 0.00 0.00 -0.00 0.01 0.01 -0.01 12 6 -0.06 -0.00 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 -0.00 0.00 -0.07 0.04 -0.04 0.06 0.05 -0.05 15 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 16 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 22 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 27 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 28 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 29 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.09 -0.07 0.11 -0.03 -0.02 0.04 -0.09 -0.06 0.11 33 1 0.86 0.18 0.11 0.00 0.00 0.00 0.01 0.00 0.00 34 1 -0.18 -0.17 0.36 -0.00 -0.00 0.00 0.00 0.00 -0.01 35 1 0.02 0.01 -0.02 -0.07 -0.03 0.06 -0.51 -0.34 0.63 36 1 -0.00 -0.00 0.00 0.64 0.12 0.26 -0.34 -0.05 -0.15 37 1 -0.01 0.01 -0.00 0.26 -0.62 0.20 0.11 -0.21 0.07 38 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 41 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 45 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 46 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 48 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 127 128 129 A A A Frequencies -- 3158.4194 3190.8414 3194.2653 Red. masses -- 1.1030 1.0885 1.0905 Frc consts -- 6.4826 6.5294 6.5554 IR Inten -- 0.9609 6.9856 4.0168 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 3 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 4 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 9 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 0.06 0.04 -0.06 0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 15 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 26 6 0.00 -0.00 0.00 0.00 0.01 -0.06 -0.00 -0.00 0.01 27 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.02 28 6 -0.00 0.00 0.00 0.04 0.01 0.04 -0.01 -0.00 -0.01 29 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.08 30 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.42 -0.09 -0.07 0.00 0.00 -0.00 0.00 0.00 0.00 34 1 -0.34 -0.34 0.76 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 39 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 -0.03 0.00 -0.04 0.00 -0.00 0.00 44 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 45 1 0.00 0.00 -0.00 -0.05 -0.11 0.73 0.01 0.01 -0.08 46 1 -0.00 -0.00 -0.00 -0.04 -0.00 -0.03 -0.25 -0.03 -0.19 47 1 0.00 -0.00 0.00 -0.52 -0.07 -0.39 0.09 0.01 0.07 48 1 -0.00 -0.00 0.00 -0.01 -0.02 0.12 -0.08 -0.15 0.92 130 131 132 A A A Frequencies -- 3203.4353 3204.8388 3215.1962 Red. masses -- 1.0901 1.0954 1.0934 Frc consts -- 6.5908 6.6289 6.6596 IR Inten -- 0.9250 7.9077 0.9690 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 6 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 14 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 16 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 17 6 -0.02 -0.01 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 6 -0.02 0.01 -0.07 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 22 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 25 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 0.01 0.01 -0.06 0.00 -0.00 0.00 27 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.07 -0.01 -0.05 28 6 -0.00 -0.00 -0.00 -0.05 -0.01 -0.04 0.00 0.00 0.00 29 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 -0.03 30 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 34 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 35 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 36 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 37 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 38 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 39 1 0.28 0.15 -0.32 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 1 0.02 0.01 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 0.30 -0.15 0.82 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 43 1 -0.00 0.00 -0.00 -0.03 0.00 -0.04 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 -0.00 -0.00 0.00 -0.05 -0.10 0.65 0.00 0.01 -0.04 46 1 0.00 0.00 0.00 0.06 0.01 0.04 0.75 0.10 0.56 47 1 0.00 0.00 0.00 0.59 0.08 0.44 -0.04 -0.01 -0.03 48 1 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.03 -0.05 0.31 133 134 135 A A A Frequencies -- 3216.5132 3217.5721 3251.6705 Red. masses -- 1.0936 1.0935 1.0973 Frc consts -- 6.6660 6.6703 6.8356 IR Inten -- 2.5878 2.9061 1.7169 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 2 9 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 9 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 6 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 8 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 17 6 0.02 0.01 -0.03 0.04 0.02 -0.05 0.00 0.00 -0.00 18 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 6 0.05 0.03 -0.05 -0.03 -0.01 0.03 -0.00 0.00 -0.00 20 6 -0.01 0.00 -0.02 -0.01 0.01 -0.03 0.00 -0.00 0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.02 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 23 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 24 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 25 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.07 0.06 26 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 29 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 34 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 35 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 37 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 38 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 39 1 -0.27 -0.14 0.30 -0.49 -0.26 0.55 -0.00 -0.00 0.00 40 1 -0.54 -0.29 0.61 0.30 0.17 -0.35 -0.00 -0.00 0.00 41 1 0.09 -0.04 0.23 0.13 -0.06 0.34 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.09 0.09 -0.20 43 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 44 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.71 -0.65 45 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 47 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 48 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 136 137 138 A A A Frequencies -- 3256.4440 3260.2554 3592.1732 Red. masses -- 1.0951 1.1014 1.0679 Frc consts -- 6.8422 6.8979 8.1185 IR Inten -- 4.8583 3.6686 543.5013 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 9 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.06 0.00 5 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 7 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 14 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 18 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 0.00 0.00 -0.00 0.03 0.03 -0.08 -0.00 0.00 0.00 22 6 -0.05 0.01 -0.07 0.00 -0.00 0.00 -0.00 -0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 24 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 6 -0.00 0.00 -0.00 -0.00 -0.02 0.02 0.00 -0.00 0.00 26 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 27 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 32 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 35 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 36 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 37 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 38 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.17 0.98 -0.07 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 -0.37 -0.35 0.82 -0.00 0.00 0.00 43 1 0.63 -0.06 0.77 -0.00 0.00 -0.00 -0.00 -0.00 0.00 44 1 0.00 -0.00 0.00 -0.00 0.18 -0.16 0.00 0.00 -0.00 45 1 -0.00 -0.01 0.06 -0.00 0.00 -0.00 0.00 0.00 -0.00 46 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 48 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6683.52927******************** X 0.99974 0.01897 -0.01292 Y -0.01482 0.96346 0.26744 Z 0.01752 -0.26718 0.96349 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01296 0.00295 0.00282 Rotational constants (GHZ): 0.27003 0.06141 0.05871 Zero-point vibrational energy 934196.0 (Joules/Mol) 223.27820 (Kcal/Mol) Warning -- explicit consideration of 43 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 19.46 27.79 34.40 52.38 60.30 (Kelvin) 70.70 82.20 97.05 103.16 134.09 172.55 199.44 209.29 228.46 262.65 283.05 308.13 321.84 339.16 341.91 398.52 405.86 408.16 429.79 453.18 482.01 508.19 551.33 568.47 585.54 587.54 636.70 673.69 692.69 743.08 757.83 772.61 811.96 820.01 831.20 834.80 872.85 880.94 895.44 920.14 946.79 950.34 982.26 991.75 1013.18 1053.85 1058.48 1068.51 1091.23 1108.64 1113.95 1118.80 1202.35 1218.18 1228.54 1248.66 1248.84 1268.09 1297.90 1300.27 1319.50 1384.10 1388.64 1402.50 1412.63 1417.20 1438.50 1449.60 1468.95 1481.19 1484.15 1518.84 1533.13 1578.09 1592.53 1610.86 1639.43 1650.50 1668.30 1673.58 1708.03 1724.95 1754.55 1762.95 1777.44 1784.40 1796.74 1833.70 1866.78 1885.30 1903.92 1907.22 1911.93 1936.07 1942.35 1966.98 1996.50 2010.81 2021.01 2049.52 2068.47 2072.28 2126.88 2137.43 2138.89 2147.40 2152.31 2176.11 2210.86 2219.56 2229.83 2287.39 2340.99 2360.91 2369.81 3327.46 4384.58 4440.73 4444.43 4475.13 4512.87 4544.26 4590.91 4595.84 4609.03 4611.05 4625.95 4627.85 4629.37 4678.43 4685.30 4690.78 5168.34 Zero-point correction= 0.355816 (Hartree/Particle) Thermal correction to Energy= 0.382415 Thermal correction to Enthalpy= 0.383359 Thermal correction to Gibbs Free Energy= 0.295419 Sum of electronic and zero-point Energies= -1795.470001 Sum of electronic and thermal Energies= -1795.443402 Sum of electronic and thermal Enthalpies= -1795.442458 Sum of electronic and thermal Free Energies= -1795.530398 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 239.969 102.185 185.086 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 37.044 Vibrational 238.192 96.223 103.927 Vibration 1 0.593 1.986 7.411 Vibration 2 0.593 1.986 6.703 Vibration 3 0.593 1.985 6.280 Vibration 4 0.594 1.982 5.446 Vibration 5 0.595 1.980 5.167 Vibration 6 0.595 1.978 4.852 Vibration 7 0.596 1.975 4.554 Vibration 8 0.598 1.970 4.226 Vibration 9 0.598 1.967 4.106 Vibration 10 0.602 1.954 3.592 Vibration 11 0.609 1.933 3.102 Vibration 12 0.614 1.915 2.823 Vibration 13 0.617 1.908 2.731 Vibration 14 0.621 1.893 2.564 Vibration 15 0.630 1.864 2.302 Vibration 16 0.636 1.844 2.163 Vibration 17 0.644 1.819 2.008 Vibration 18 0.649 1.805 1.929 Vibration 19 0.655 1.786 1.835 Vibration 20 0.656 1.783 1.820 Vibration 21 0.678 1.716 1.552 Vibration 22 0.681 1.707 1.521 Vibration 23 0.682 1.704 1.511 Vibration 24 0.692 1.676 1.424 Vibration 25 0.702 1.645 1.336 Vibration 26 0.716 1.606 1.236 Vibration 27 0.729 1.569 1.152 Vibration 28 0.752 1.506 1.027 Vibration 29 0.762 1.481 0.981 Vibration 30 0.772 1.455 0.937 Vibration 31 0.773 1.452 0.932 Vibration 32 0.802 1.377 0.819 Vibration 33 0.825 1.321 0.743 Vibration 34 0.838 1.291 0.706 Vibration 35 0.871 1.214 0.618 Vibration 36 0.882 1.191 0.595 Vibration 37 0.892 1.168 0.572 Vibration 38 0.920 1.108 0.515 Vibration 39 0.926 1.096 0.504 Vibration 40 0.934 1.079 0.490 Vibration 41 0.937 1.074 0.485 Vibration 42 0.965 1.018 0.438 Vibration 43 0.972 1.006 0.429 Q Log10(Q) Ln(Q) Total Bot 0.130850-135 -135.883225 -312.882688 Total V=0 0.603725D+28 27.780839 63.967746 Vib (Bot) 0.130965-151 -151.882845 -349.723176 Vib (Bot) 1 0.153192D+02 1.185236 2.729107 Vib (Bot) 2 0.107235D+02 1.030336 2.372436 Vib (Bot) 3 0.866246D+01 0.937641 2.158999 Vib (Bot) 4 0.568517D+01 0.754744 1.737862 Vib (Bot) 5 0.493580D+01 0.693358 1.596515 Vib (Bot) 6 0.420742D+01 0.624016 1.436850 Vib (Bot) 7 0.361571D+01 0.558193 1.285287 Vib (Bot) 8 0.305874D+01 0.485543 1.118003 Vib (Bot) 9 0.287578D+01 0.458755 1.056323 Vib (Bot) 10 0.220480D+01 0.343370 0.790639 Vib (Bot) 11 0.170401D+01 0.231472 0.532983 Vib (Bot) 12 0.146745D+01 0.166563 0.383525 Vib (Bot) 13 0.139576D+01 0.144811 0.333440 Vib (Bot) 14 0.127364D+01 0.105045 0.241876 Vib (Bot) 15 0.109926D+01 0.041102 0.094642 Vib (Bot) 16 0.101482D+01 0.006389 0.014712 Vib (Bot) 17 0.925846D+00 -0.033461 -0.077047 Vib (Bot) 18 0.882883D+00 -0.054097 -0.124562 Vib (Bot) 19 0.833429D+00 -0.079132 -0.182207 Vib (Bot) 20 0.826008D+00 -0.083016 -0.191151 Vib (Bot) 21 0.695229D+00 -0.157872 -0.363514 Vib (Bot) 22 0.680815D+00 -0.166971 -0.384465 Vib (Bot) 23 0.676408D+00 -0.169791 -0.390958 Vib (Bot) 24 0.637093D+00 -0.195797 -0.450840 Vib (Bot) 25 0.598604D+00 -0.222861 -0.513156 Vib (Bot) 26 0.555993D+00 -0.254931 -0.586999 Vib (Bot) 27 0.521255D+00 -0.282950 -0.651516 Vib (Bot) 28 0.470781D+00 -0.327181 -0.753361 Vib (Bot) 29 0.452723D+00 -0.344168 -0.792475 Vib (Bot) 30 0.435716D+00 -0.360796 -0.830765 Vib (Bot) 31 0.433775D+00 -0.362735 -0.835229 Vib (Bot) 32 0.389857D+00 -0.409094 -0.941975 Vib (Bot) 33 0.360767D+00 -0.442773 -1.019523 Vib (Bot) 34 0.346956D+00 -0.459726 -1.058557 Vib (Bot) 35 0.313547D+00 -0.503698 -1.159806 Vib (Bot) 36 0.304562D+00 -0.516325 -1.188881 Vib (Bot) 37 0.295881D+00 -0.528883 -1.217799 Vib (Bot) 38 0.274240D+00 -0.561869 -1.293752 Vib (Bot) 39 0.270056D+00 -0.568546 -1.309125 Vib (Bot) 40 0.264374D+00 -0.577782 -1.330391 Vib (Bot) 41 0.262575D+00 -0.580746 -1.337217 Vib (Bot) 42 0.244447D+00 -0.611816 -1.408759 Vib (Bot) 43 0.240785D+00 -0.618371 -1.423852 Vib (V=0) 0.604253D+12 11.781219 27.127258 Vib (V=0) 1 0.158274D+02 1.199409 2.761740 Vib (V=0) 2 0.112351D+02 1.050578 2.419046 Vib (V=0) 3 0.917688D+01 0.962695 2.216687 Vib (V=0) 4 0.620712D+01 0.792890 1.825697 Vib (V=0) 5 0.546106D+01 0.737277 1.697643 Vib (V=0) 6 0.473703D+01 0.675506 1.555410 Vib (V=0) 7 0.415011D+01 0.618060 1.423136 Vib (V=0) 8 0.359934D+01 0.556223 1.280750 Vib (V=0) 9 0.341892D+01 0.533889 1.229325 Vib (V=0) 10 0.276079D+01 0.441033 1.015516 Vib (V=0) 11 0.227585D+01 0.357144 0.822354 Vib (V=0) 12 0.205029D+01 0.311816 0.717982 Vib (V=0) 13 0.198262D+01 0.297238 0.684417 Vib (V=0) 14 0.186827D+01 0.271439 0.625010 Vib (V=0) 15 0.170764D+01 0.232395 0.535110 Vib (V=0) 16 0.163131D+01 0.212536 0.489383 Vib (V=0) 17 0.155223D+01 0.190957 0.439694 Vib (V=0) 18 0.151463D+01 0.180308 0.415174 Vib (V=0) 19 0.147191D+01 0.167880 0.386559 Vib (V=0) 20 0.146555D+01 0.166001 0.382231 Vib (V=0) 21 0.135635D+01 0.132373 0.304801 Vib (V=0) 22 0.134469D+01 0.128624 0.296167 Vib (V=0) 23 0.134115D+01 0.127476 0.293525 Vib (V=0) 24 0.130987D+01 0.117228 0.269927 Vib (V=0) 25 0.127995D+01 0.107194 0.246823 Vib (V=0) 26 0.124775D+01 0.096127 0.221341 Vib (V=0) 27 0.122229D+01 0.087175 0.200728 Vib (V=0) 28 0.118676D+01 0.074362 0.171224 Vib (V=0) 29 0.117451D+01 0.069855 0.160847 Vib (V=0) 30 0.116321D+01 0.065658 0.151184 Vib (V=0) 31 0.116194D+01 0.065183 0.150089 Vib (V=0) 32 0.113403D+01 0.054623 0.125774 Vib (V=0) 33 0.111657D+01 0.047884 0.110257 Vib (V=0) 34 0.110859D+01 0.044770 0.103086 Vib (V=0) 35 0.109018D+01 0.037498 0.086342 Vib (V=0) 36 0.108546D+01 0.035612 0.082000 Vib (V=0) 37 0.108099D+01 0.033820 0.077874 Vib (V=0) 38 0.107027D+01 0.029493 0.067911 Vib (V=0) 39 0.106827D+01 0.028681 0.066040 Vib (V=0) 40 0.106559D+01 0.027591 0.063530 Vib (V=0) 41 0.106475D+01 0.027249 0.062743 Vib (V=0) 42 0.105656D+01 0.023892 0.055014 Vib (V=0) 43 0.105496D+01 0.023235 0.053500 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.278149D+08 7.444277 17.141082 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000394 0.000000020 -0.000000393 2 9 0.000001093 0.000000418 -0.000000267 3 9 -0.000001242 0.000000082 0.000000972 4 8 0.000001010 0.000001117 -0.000000054 5 7 -0.000001599 -0.000000977 -0.000000270 6 7 0.000001494 -0.000000028 -0.000001718 7 7 -0.000000136 -0.000000047 0.000001566 8 7 -0.000002308 -0.000000295 -0.000000860 9 7 0.000000451 0.000000119 -0.000001764 10 6 0.000000376 -0.000001710 0.000000207 11 6 -0.000001202 0.000001373 -0.000000772 12 6 -0.000001053 -0.000001340 0.000000221 13 6 -0.000000831 0.000000525 0.000002078 14 6 -0.000000228 0.000000643 0.000000297 15 6 0.000000942 -0.000001011 -0.000000092 16 6 0.000000478 -0.000000206 0.000001181 17 6 0.000000439 0.000000518 0.000001293 18 6 -0.000001343 -0.000000085 -0.000000138 19 6 0.000000408 0.000000139 0.000000854 20 6 -0.000001429 0.000000411 0.000000522 21 6 0.000003502 -0.000000491 0.000003331 22 6 0.000001726 -0.000001026 -0.000000680 23 6 0.000001118 0.000000443 0.000000572 24 6 0.000000441 0.000000523 -0.000000710 25 6 0.000001104 0.000001839 0.000001227 26 6 0.000000012 -0.000000797 -0.000000376 27 6 -0.000000877 -0.000000868 0.000000011 28 6 0.000001604 0.000000415 -0.000002259 29 6 -0.000000835 0.000000138 -0.000002048 30 6 -0.000000036 -0.000000172 0.000000113 31 6 -0.000000928 0.000000298 -0.000000995 32 1 -0.000000427 -0.000000105 -0.000000208 33 1 0.000000030 -0.000000331 0.000000193 34 1 0.000000415 -0.000000564 0.000001230 35 1 -0.000000155 0.000000170 -0.000000755 36 1 -0.000000196 0.000000343 0.000000145 37 1 0.000000009 0.000000364 -0.000000404 38 1 -0.000000496 -0.000000613 0.000000386 39 1 -0.000000851 0.000000106 0.000000165 40 1 0.000000317 -0.000000181 0.000000882 41 1 -0.000000249 0.000000656 0.000000892 42 1 0.000000602 -0.000000517 0.000000897 43 1 0.000001461 -0.000000309 -0.000001018 44 1 -0.000000353 0.000000203 0.000001275 45 1 -0.000001029 -0.000000305 -0.000001212 46 1 -0.000000378 0.000000922 -0.000001342 47 1 0.000000217 -0.000000265 -0.000001373 48 1 -0.000000675 0.000000458 -0.000000799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003502 RMS 0.000000952 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002006 RMS 0.000000553 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 --- 0.00107 0.00236 0.00316 0.00386 0.00518 Eigenvalues --- 0.00594 0.00884 0.00993 0.01456 0.01478 Eigenvalues --- 0.01507 0.01650 0.01661 0.01732 0.01783 Eigenvalues --- 0.01814 0.01948 0.02151 0.02283 0.02314 Eigenvalues --- 0.02340 0.02361 0.02420 0.02470 0.02483 Eigenvalues --- 0.02615 0.02757 0.02868 0.02870 0.03349 Eigenvalues --- 0.03654 0.03706 0.03818 0.04172 0.04342 Eigenvalues --- 0.04478 0.04547 0.04737 0.04903 0.05203 Eigenvalues --- 0.05381 0.05784 0.06178 0.06629 0.07242 Eigenvalues --- 0.07483 0.08178 0.08238 0.08469 0.09517 Eigenvalues --- 0.10053 0.10681 0.10981 0.11187 0.11601 Eigenvalues --- 0.11748 0.11833 0.11923 0.11991 0.12354 Eigenvalues --- 0.12692 0.13467 0.14268 0.14673 0.15772 Eigenvalues --- 0.16253 0.17132 0.17253 0.17636 0.17870 Eigenvalues --- 0.18080 0.18278 0.18820 0.19188 0.19359 Eigenvalues --- 0.19497 0.19773 0.20349 0.20556 0.20726 Eigenvalues --- 0.21862 0.22373 0.22744 0.23019 0.24004 Eigenvalues --- 0.25174 0.25987 0.26075 0.26472 0.27763 Eigenvalues --- 0.28161 0.29056 0.29242 0.30680 0.31297 Eigenvalues --- 0.32912 0.33564 0.33646 0.33867 0.34089 Eigenvalues --- 0.34217 0.34815 0.34842 0.35184 0.35571 Eigenvalues --- 0.35847 0.35949 0.36168 0.36330 0.36345 Eigenvalues --- 0.36571 0.36911 0.36954 0.36975 0.37219 Eigenvalues --- 0.37247 0.37554 0.38296 0.40356 0.41369 Eigenvalues --- 0.41503 0.42263 0.42682 0.43726 0.44985 Eigenvalues --- 0.45049 0.45821 0.46167 0.46841 0.47439 Eigenvalues --- 0.48059 0.48607 0.50572 0.51562 0.51789 Eigenvalues --- 0.55647 0.59290 1.20813 Angle between quadratic step and forces= 75.98 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32999 0.00000 0.00000 -0.00000 -0.00000 3.32999 R2 3.25301 0.00000 0.00000 0.00000 0.00000 3.25302 R3 2.57878 -0.00000 0.00000 -0.00000 -0.00000 2.57878 R4 2.56477 0.00000 0.00000 0.00000 0.00000 2.56478 R5 2.68208 0.00000 0.00000 0.00000 0.00000 2.68208 R6 1.84166 -0.00000 0.00000 -0.00000 -0.00000 1.84165 R7 2.57242 0.00000 0.00000 -0.00000 -0.00000 2.57242 R8 2.75877 0.00000 0.00000 0.00000 0.00000 2.75877 R9 2.54181 -0.00000 0.00000 -0.00000 -0.00000 2.54181 R10 2.45220 0.00000 0.00000 0.00000 0.00000 2.45220 R11 2.61391 -0.00000 0.00000 -0.00000 -0.00000 2.61391 R12 2.50170 0.00000 0.00000 0.00000 0.00000 2.50170 R13 2.50667 0.00000 0.00000 0.00000 0.00000 2.50668 R14 2.56650 0.00000 0.00000 0.00000 0.00000 2.56650 R15 2.18657 0.00000 0.00000 0.00000 0.00000 2.18657 R16 2.97133 -0.00000 0.00000 -0.00001 -0.00001 2.97132 R17 2.93632 -0.00000 0.00000 -0.00000 -0.00000 2.93632 R18 2.91748 -0.00000 0.00000 -0.00000 -0.00000 2.91748 R19 2.90861 -0.00000 0.00000 -0.00000 -0.00000 2.90860 R20 2.85813 0.00000 0.00000 0.00000 0.00000 2.85813 R21 2.06198 0.00000 0.00000 0.00000 0.00000 2.06199 R22 2.06018 -0.00000 0.00000 -0.00000 -0.00000 2.06018 R23 2.05522 0.00000 0.00000 0.00000 0.00000 2.05522 R24 2.63752 -0.00000 0.00000 -0.00000 -0.00000 2.63752 R25 2.64401 -0.00000 0.00000 -0.00000 -0.00000 2.64401 R26 2.05830 0.00000 0.00000 0.00000 0.00000 2.05830 R27 2.06238 -0.00000 0.00000 -0.00000 -0.00000 2.06238 R28 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R29 2.61748 -0.00000 0.00000 -0.00000 -0.00000 2.61747 R30 2.63253 0.00000 0.00000 0.00000 0.00000 2.63253 R31 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R32 2.59434 -0.00000 0.00000 -0.00000 -0.00000 2.59434 R33 2.78554 -0.00000 0.00000 -0.00000 -0.00000 2.78554 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 2.61479 -0.00000 0.00000 -0.00000 -0.00000 2.61479 R37 2.04515 -0.00000 0.00000 -0.00000 -0.00000 2.04515 R38 2.03883 -0.00000 0.00000 -0.00000 -0.00000 2.03883 R39 2.03742 0.00000 0.00000 0.00000 0.00000 2.03742 R40 2.65641 -0.00000 0.00000 -0.00000 -0.00000 2.65641 R41 2.65468 -0.00000 0.00000 -0.00000 -0.00000 2.65468 R42 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R43 2.61837 0.00000 0.00000 0.00000 0.00000 2.61837 R44 2.04564 -0.00000 0.00000 -0.00000 -0.00000 2.04564 R45 2.62137 0.00000 0.00000 0.00000 0.00000 2.62137 R46 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R47 2.65415 -0.00000 0.00000 -0.00000 -0.00000 2.65415 R48 2.04601 -0.00000 0.00000 -0.00000 -0.00000 2.04601 R49 2.65100 0.00000 0.00000 0.00000 0.00000 2.65101 R50 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R51 2.69834 -0.00000 0.00000 0.00000 0.00000 2.69834 A1 1.55931 -0.00000 0.00000 -0.00000 -0.00000 1.55931 A2 1.88840 -0.00000 0.00000 -0.00001 -0.00001 1.88839 A3 2.10594 0.00000 0.00000 0.00000 0.00000 2.10594 A4 1.90591 -0.00000 0.00000 0.00000 0.00000 1.90591 A5 2.27133 -0.00000 0.00000 -0.00000 -0.00000 2.27132 A6 1.96527 -0.00000 0.00000 -0.00000 -0.00000 1.96526 A7 1.79806 0.00000 0.00000 0.00000 0.00000 1.79806 A8 1.79879 -0.00000 0.00000 -0.00000 -0.00000 1.79879 A9 1.87126 -0.00000 0.00000 0.00000 0.00000 1.87126 A10 1.90220 0.00000 0.00000 -0.00000 -0.00000 1.90220 A11 1.92498 0.00000 0.00000 0.00001 0.00001 1.92499 A12 1.92175 0.00000 0.00000 0.00000 0.00000 1.92175 A13 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A14 1.93365 -0.00000 0.00000 -0.00001 -0.00001 1.93364 A15 1.95013 0.00000 0.00000 0.00000 0.00000 1.95014 A16 1.98273 0.00000 0.00000 0.00000 0.00000 1.98273 A17 1.85317 -0.00000 0.00000 -0.00000 -0.00000 1.85317 A18 1.92254 -0.00000 0.00000 -0.00000 -0.00000 1.92254 A19 1.88722 0.00000 0.00000 -0.00000 -0.00000 1.88722 A20 1.86217 0.00000 0.00000 0.00000 0.00000 1.86218 A21 1.96098 -0.00000 0.00000 -0.00000 -0.00000 1.96098 A22 1.88619 0.00000 0.00000 0.00000 0.00000 1.88619 A23 1.87150 -0.00000 0.00000 -0.00000 -0.00000 1.87150 A24 1.89748 -0.00000 0.00000 -0.00000 -0.00000 1.89748 A25 1.94504 0.00000 0.00000 0.00001 0.00001 1.94505 A26 1.90101 -0.00000 0.00000 -0.00000 -0.00000 1.90101 A27 2.15118 -0.00000 0.00000 -0.00000 -0.00000 2.15117 A28 2.10932 0.00000 0.00000 0.00000 0.00000 2.10933 A29 2.02265 0.00000 0.00000 0.00000 0.00000 2.02265 A30 1.93486 0.00000 0.00000 0.00001 0.00001 1.93487 A31 1.93246 -0.00000 0.00000 -0.00000 -0.00000 1.93246 A32 1.91367 -0.00000 0.00000 -0.00000 -0.00000 1.91366 A33 1.89912 -0.00000 0.00000 0.00000 0.00000 1.89912 A34 1.89491 -0.00000 0.00000 -0.00000 -0.00000 1.89491 A35 1.88778 0.00000 0.00000 0.00000 0.00000 1.88778 A36 1.97699 0.00000 0.00000 0.00000 0.00000 1.97700 A37 2.10095 -0.00000 0.00000 0.00000 0.00000 2.10095 A38 2.20459 -0.00000 0.00000 -0.00000 -0.00000 2.20459 A39 2.08508 -0.00000 0.00000 -0.00000 -0.00000 2.08508 A40 2.03270 0.00000 0.00000 0.00001 0.00001 2.03271 A41 2.16540 -0.00000 0.00000 -0.00000 -0.00000 2.16540 A42 2.13610 -0.00000 0.00000 -0.00000 -0.00000 2.13610 A43 2.06507 0.00000 0.00000 0.00001 0.00001 2.06507 A44 2.08199 -0.00000 0.00000 -0.00001 -0.00001 2.08198 A45 1.99632 0.00000 0.00000 0.00001 0.00001 1.99633 A46 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A47 2.20375 -0.00000 0.00000 -0.00001 -0.00001 2.20374 A48 2.04276 0.00000 0.00000 0.00000 0.00000 2.04276 A49 2.11285 -0.00000 0.00000 -0.00000 -0.00000 2.11285 A50 2.12757 0.00000 0.00000 -0.00000 -0.00000 2.12757 A51 2.06368 -0.00000 0.00000 -0.00000 -0.00000 2.06368 A52 2.11852 -0.00000 0.00000 -0.00000 -0.00000 2.11852 A53 2.10098 0.00000 0.00000 0.00000 0.00000 2.10099 A54 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A55 2.14703 -0.00000 0.00000 -0.00000 -0.00000 2.14703 A56 2.21039 0.00000 0.00000 0.00000 0.00000 2.21039 A57 1.92680 -0.00000 0.00000 -0.00000 -0.00000 1.92680 A58 2.10153 0.00000 0.00000 0.00001 0.00001 2.10154 A59 2.25477 -0.00000 0.00000 -0.00001 -0.00001 2.25476 A60 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 A61 2.08195 0.00000 0.00000 0.00000 0.00000 2.08195 A62 2.13578 0.00000 0.00000 0.00000 0.00000 2.13578 A63 2.12123 -0.00000 0.00000 -0.00001 -0.00001 2.12123 A64 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A65 2.06740 0.00000 0.00000 0.00000 0.00000 2.06741 A66 1.99624 -0.00000 0.00000 -0.00000 -0.00000 1.99624 A67 2.12710 0.00000 0.00000 0.00000 0.00000 2.12710 A68 2.15984 0.00000 0.00000 -0.00000 -0.00000 2.15984 A69 2.11249 -0.00000 0.00000 -0.00000 -0.00000 2.11249 A70 2.10177 -0.00000 0.00000 -0.00001 -0.00001 2.10176 A71 2.06890 0.00000 0.00000 0.00001 0.00001 2.06892 A72 2.11228 -0.00000 0.00000 -0.00000 -0.00000 2.11228 A73 2.07941 0.00000 0.00000 0.00001 0.00001 2.07942 A74 2.09149 -0.00000 0.00000 -0.00000 -0.00000 2.09149 A75 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A76 2.09661 0.00000 0.00000 0.00000 0.00000 2.09661 A77 2.09384 0.00000 0.00000 0.00000 0.00000 2.09385 A78 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A79 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A80 2.09344 0.00000 0.00000 0.00000 0.00000 2.09344 A81 2.08874 0.00000 0.00000 0.00000 0.00000 2.08874 A82 2.09660 -0.00000 0.00000 -0.00000 -0.00000 2.09660 A83 2.09784 0.00000 0.00000 -0.00000 -0.00000 2.09784 A84 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 A85 3.14183 0.00000 0.00000 0.00001 0.00001 3.14184 D1 0.01058 -0.00000 0.00000 -0.00000 -0.00000 0.01057 D2 3.11595 0.00000 0.00000 0.00001 0.00001 3.11595 D3 -0.00425 0.00000 0.00000 0.00001 0.00001 -0.00425 D4 -3.13312 -0.00000 0.00000 0.00001 0.00001 -3.13311 D5 -2.77864 -0.00000 0.00000 -0.00007 -0.00007 -2.77870 D6 -0.69892 0.00000 0.00000 -0.00007 -0.00007 -0.69898 D7 1.42747 -0.00000 0.00000 -0.00007 -0.00007 1.42740 D8 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D9 -0.00340 -0.00000 0.00000 -0.00001 -0.00001 -0.00341 D10 -1.00589 0.00000 0.00000 0.00003 0.00003 -1.00586 D11 1.08756 -0.00000 0.00000 0.00002 0.00002 1.08758 D12 3.13441 -0.00000 0.00000 0.00002 0.00002 3.13443 D13 2.13988 0.00000 0.00000 0.00005 0.00005 2.13993 D14 -2.04985 0.00000 0.00000 0.00004 0.00004 -2.04981 D15 -0.00300 0.00000 0.00000 0.00004 0.00004 -0.00296 D16 -0.00025 0.00000 0.00000 0.00002 0.00002 -0.00023 D17 -3.13651 0.00000 0.00000 -0.00000 -0.00000 -3.13651 D18 3.13754 0.00000 0.00000 0.00001 0.00001 3.13754 D19 0.00127 -0.00000 0.00000 -0.00002 -0.00002 0.00126 D20 -0.01381 -0.00000 0.00000 -0.00000 -0.00000 -0.01382 D21 -3.11662 -0.00000 0.00000 -0.00002 -0.00002 -3.11663 D22 0.01063 0.00000 0.00000 0.00001 0.00001 0.01064 D23 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D24 0.00606 -0.00000 0.00000 -0.00000 -0.00000 0.00605 D25 -3.13865 0.00000 0.00000 0.00001 0.00001 -3.13864 D26 0.00368 -0.00000 0.00000 -0.00002 -0.00002 0.00366 D27 3.13970 -0.00000 0.00000 0.00000 0.00000 3.13970 D28 -0.00624 0.00000 0.00000 0.00002 0.00002 -0.00622 D29 3.13853 0.00000 0.00000 0.00000 0.00000 3.13854 D30 -0.92541 -0.00000 0.00000 -0.00001 -0.00001 -0.92542 D31 1.26283 -0.00000 0.00000 -0.00001 -0.00001 1.26281 D32 -2.97922 -0.00000 0.00000 -0.00001 -0.00001 -2.97923 D33 -2.99250 -0.00000 0.00000 -0.00001 -0.00001 -2.99251 D34 -0.80427 -0.00000 0.00000 -0.00001 -0.00001 -0.80428 D35 1.23687 -0.00000 0.00000 -0.00001 -0.00001 1.23686 D36 1.16194 0.00000 0.00000 -0.00000 -0.00000 1.16193 D37 -2.93302 0.00000 0.00000 -0.00000 -0.00000 -2.93302 D38 -0.89188 0.00000 0.00000 -0.00000 -0.00000 -0.89188 D39 1.14169 0.00000 0.00000 0.00003 0.00003 1.14172 D40 -0.94519 0.00000 0.00000 0.00003 0.00003 -0.94516 D41 -3.04061 0.00000 0.00000 0.00003 0.00003 -3.04058 D42 -3.09351 0.00000 0.00000 0.00003 0.00003 -3.09348 D43 1.10279 0.00000 0.00000 0.00003 0.00003 1.10282 D44 -0.99263 0.00000 0.00000 0.00003 0.00003 -0.99260 D45 -0.97944 -0.00000 0.00000 0.00003 0.00003 -0.97941 D46 -3.06632 -0.00000 0.00000 0.00003 0.00003 -3.06629 D47 1.12145 -0.00000 0.00000 0.00003 0.00003 1.12148 D48 -3.10512 0.00000 0.00000 0.00002 0.00002 -3.10510 D49 0.04575 0.00000 0.00000 0.00003 0.00003 0.04578 D50 1.12413 0.00000 0.00000 0.00002 0.00002 1.12415 D51 -2.00818 0.00000 0.00000 0.00003 0.00003 -2.00815 D52 -0.99745 0.00000 0.00000 0.00002 0.00002 -0.99743 D53 2.15342 0.00000 0.00000 0.00003 0.00003 2.15345 D54 1.12853 0.00000 0.00000 -0.00002 -0.00002 1.12851 D55 -0.98106 -0.00000 0.00000 -0.00002 -0.00002 -0.98108 D56 -3.06269 0.00000 0.00000 -0.00002 -0.00002 -3.06271 D57 -1.09259 0.00000 0.00000 -0.00002 -0.00002 -1.09261 D58 3.08101 -0.00000 0.00000 -0.00002 -0.00002 3.08099 D59 0.99938 0.00000 0.00000 -0.00002 -0.00002 0.99936 D60 -3.12139 -0.00000 0.00000 -0.00002 -0.00002 -3.12142 D61 1.05221 -0.00000 0.00000 -0.00002 -0.00002 1.05218 D62 -1.02942 -0.00000 0.00000 -0.00002 -0.00002 -1.02945 D63 1.92071 -0.00000 0.00000 -0.00003 -0.00003 1.92068 D64 -1.26219 -0.00000 0.00000 -0.00002 -0.00002 -1.26220 D65 -2.15960 -0.00000 0.00000 -0.00003 -0.00003 -2.15963 D66 0.94069 0.00000 0.00000 -0.00001 -0.00001 0.94068 D67 -0.11517 -0.00000 0.00000 -0.00003 -0.00003 -0.11520 D68 2.98512 0.00000 0.00000 -0.00002 -0.00002 2.98510 D69 0.00615 0.00000 0.00000 0.00000 0.00000 0.00616 D70 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13575 D71 3.13889 0.00000 0.00000 -0.00000 -0.00000 3.13889 D72 -0.00302 0.00000 0.00000 -0.00000 -0.00000 -0.00302 D73 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D74 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D75 0.00289 -0.00000 0.00000 0.00000 0.00000 0.00290 D76 -3.12968 0.00000 0.00000 0.00001 0.00001 -3.12967 D77 -3.14055 -0.00000 0.00000 0.00000 0.00000 -3.14055 D78 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D79 0.00135 -0.00000 0.00000 0.00000 0.00000 0.00135 D80 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D81 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D82 -3.14029 0.00000 0.00000 -0.00000 -0.00000 -3.14029 D83 3.13131 -0.00000 0.00000 -0.00001 -0.00001 3.13130 D84 -0.00780 -0.00000 0.00000 -0.00000 -0.00000 -0.00781 D85 -0.00237 -0.00000 0.00000 -0.00001 -0.00001 -0.00238 D86 3.12506 -0.00000 0.00000 -0.00001 -0.00001 3.12505 D87 -3.13425 -0.00000 0.00000 -0.00000 -0.00000 -3.13425 D88 -0.00682 0.00000 0.00000 -0.00000 -0.00000 -0.00682 D89 3.05035 0.00000 0.00000 -0.00009 -0.00009 3.05026 D90 -0.09214 -0.00000 0.00000 -0.00010 -0.00010 -0.09224 D91 -0.10139 -0.00000 0.00000 -0.00011 -0.00011 -0.10150 D92 3.03931 -0.00000 0.00000 -0.00011 -0.00011 3.03919 D93 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D94 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D95 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D96 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 3.14134 0.00000 0.00000 0.00000 0.00000 3.14135 D98 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00066 D99 -0.00270 -0.00000 0.00000 -0.00000 -0.00000 -0.00270 D100 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D101 3.13532 -0.00000 0.00000 -0.00002 -0.00002 3.13529 D102 -0.01206 -0.00000 0.00000 -0.00003 -0.00003 -0.01209 D103 -0.00540 -0.00000 0.00000 -0.00001 -0.00001 -0.00541 D104 3.13042 -0.00000 0.00000 -0.00003 -0.00003 3.13039 D105 -3.13563 0.00000 0.00000 0.00002 0.00002 -3.13561 D106 0.00393 0.00000 0.00000 0.00003 0.00003 0.00396 D107 0.00509 0.00000 0.00000 0.00001 0.00001 0.00511 D108 -3.13853 0.00000 0.00000 0.00002 0.00002 -3.13851 D109 0.00222 0.00000 0.00000 0.00000 0.00000 0.00222 D110 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D111 -3.13370 0.00000 0.00000 0.00001 0.00001 -3.13368 D112 0.00483 0.00000 0.00000 0.00001 0.00001 0.00484 D113 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D114 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D115 -3.14117 -0.00000 0.00000 -0.00001 -0.00001 -3.14118 D116 -0.00017 -0.00000 0.00000 -0.00001 -0.00001 -0.00018 D117 0.00137 0.00000 0.00000 0.00001 0.00001 0.00138 D118 3.14121 0.00000 0.00000 0.00001 0.00001 3.14122 D119 -3.13716 0.00000 0.00000 0.00001 0.00001 -3.13715 D120 0.00268 0.00000 0.00000 0.00001 0.00001 0.00269 D121 -0.00167 -0.00000 0.00000 -0.00001 -0.00001 -0.00168 D122 -3.14150 -0.00000 0.00000 -0.00001 -0.00001 -3.14152 D123 3.14052 -0.00000 0.00000 -0.00001 -0.00001 3.14051 D124 0.00068 -0.00000 0.00000 -0.00001 -0.00001 0.00067 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000497 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-3.324965D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7622 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7214 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3646 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3572 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4193 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9746 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3613 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4599 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3451 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2976 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3832 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3238 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3265 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3581 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1571 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5724 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5538 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5439 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5392 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5125 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0912 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0902 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0876 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3957 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3991 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0892 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0914 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0919 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3851 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3931 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0812 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3729 -DE/DX = 0.0 ! ! R33 R(18,24) 1.474 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3846 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0817 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3837 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0822 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0789 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0782 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4057 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4048 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0793 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3856 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0825 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3872 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0814 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4045 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0827 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4029 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0828 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4279 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.3418 -DE/DX = 0.0 ! ! A2 A(10,4,38) 108.1975 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.6614 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.2007 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.1375 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.6015 -DE/DX = 0.0 ! ! A7 A(5,7,25) 103.0215 -DE/DX = 0.0 ! ! A8 A(21,8,25) 103.0632 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.215 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.9879 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.2934 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1079 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.3784 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.7898 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.7344 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.6022 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.179 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.1536 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.1296 -DE/DX = 0.0 ! ! A20 A(15,11,32) 106.6947 -DE/DX = 0.0 ! ! A21 A(5,12,10) 112.3561 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.0706 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.2289 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.7178 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.4427 -DE/DX = 0.0 ! ! A26 A(33,12,34) 108.92 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.2535 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.8554 -DE/DX = 0.0 ! ! A29 A(16,13,17) 115.8891 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.8596 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7219 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.645 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8115 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.5706 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.1621 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.2734 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.3757 -DE/DX = 0.0 ! ! A38 A(6,15,11) 126.3139 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.4663 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.4652 -DE/DX = 0.0 ! ! A41 A(13,16,19) 124.0685 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.3894 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.3196 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.289 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.3806 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.3518 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.2653 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.0414 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0577 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.9009 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.2401 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.3824 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.3774 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.3371 -DE/DX = 0.0 ! ! A55 A(5,21,42) 123.016 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.646 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.3975 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.4089 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.1887 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.342 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.2868 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.3712 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.5377 -DE/DX = 0.0 ! ! A64 A(18,24,27) 120.0088 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.4535 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.3762 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.8739 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.7496 -DE/DX = 0.0 ! ! A69 A(24,26,28) 121.037 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.4227 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.5395 -DE/DX = 0.0 ! ! A72 A(24,27,29) 121.0249 -DE/DX = 0.0 ! ! A73 A(24,27,46) 119.1415 -DE/DX = 0.0 ! ! A74 A(29,27,46) 119.8335 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9046 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.1267 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9684 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.9033 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.1514 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.9453 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.676 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1265 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.1975 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.989 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0138 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.606 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.5305 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2438 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) -179.5146 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -159.2041 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -40.045 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 81.7881 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 179.9993 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.1946 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -57.6334 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 62.3124 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.5883 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 122.6062 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -117.4479 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.172 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.0142 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.7087 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) 179.7676 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 0.0731 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.7913 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.569 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.6091 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.9056 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.347 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.8313 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.2111 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) 179.8918 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.3574 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8247 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -53.022 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 72.3545 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.6968 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.4577 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.0812 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.8675 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 66.574 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.0495 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.1008 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 65.4141 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -54.1554 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -174.2142 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -177.2453 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 63.1852 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -56.8736 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -56.1176 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -175.687 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.2541 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.9103 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.6214 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.408 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -115.0603 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -57.1496 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.382 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.6599 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.2103 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.479 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -62.6009 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 176.5289 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 57.2602 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.8427 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.2871 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.9816 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.0485 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -72.3179 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -123.736 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 53.8977 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.599 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 171.0347 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.3525 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.6657 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.8452 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.173 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.6717 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.1883 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.1658 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.3175 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.9402 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.0865 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.0775 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8958 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0676 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9255 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4109 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.447 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) -0.1359 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.0527 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.5795 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.3909 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) 174.7721 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) -5.2792 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) -5.8093 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) 174.1394 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9897 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0341 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0167 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9929 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9858 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0382 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1548 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8212 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) 179.6404 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) -0.6908 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) -0.3091 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) 179.3597 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) -179.6585 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.2251 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) 0.2918 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.8247 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) 0.1272 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) 179.9516 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) -179.5477 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) 0.2766 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) -0.0929 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) 179.8732 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) -179.9756 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0096 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0784 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) 179.978 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) -179.7462 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) 0.1533 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) -0.0954 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9949 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9384 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) 0.039 -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 0.347489D+01 0.883230D+01 0.294614D+02 x -0.213779D+01 -0.543373D+01 -0.181250D+02 y -0.149381D+01 -0.379689D+01 -0.126651D+02 z 0.229636D+01 0.583676D+01 0.194693D+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 0.439135D+03 0.650731D+02 0.724035D+02 aniso 0.262667D+03 0.389232D+02 0.433079D+02 xx 0.565807D+03 0.838439D+02 0.932890D+02 yx 0.509248D+02 0.754627D+01 0.839636D+01 yy 0.315532D+03 0.467570D+02 0.520242D+02 zx -0.479825D+02 -0.711027D+01 -0.791124D+01 zy -0.493540D+02 -0.731351D+01 -0.813737D+01 zz 0.436065D+03 0.646182D+02 0.718975D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.56434749 -1.09170695 3.69376380 9 -2.85619050 0.50644482 7.28450705 9 -11.59281873 -1.00342292 7.39587537 8 -2.94535441 -0.22461038 -0.81077532 7 -2.88319153 4.73533264 1.74962055 7 2.81844375 -1.99974247 -0.74271451 7 -3.92390502 5.00339856 -0.58756263 7 -5.21696222 8.15242870 1.97309781 7 10.58445333 -2.47009043 -12.88785448 6 -2.44253140 0.02395988 1.81199711 6 -0.57845820 -2.16521330 2.56138100 6 -1.18517477 2.63204805 2.30075513 6 -4.91086523 -0.23918136 3.34489669 6 -1.58664704 -4.76683642 1.73973372 6 2.08152394 -1.78718661 1.58645576 6 -5.01606544 0.00107440 5.96934285 6 -7.20557288 -0.76363063 2.14071783 6 5.38543886 -1.59560073 -1.02506938 6 -7.20935930 -0.24114023 7.37716894 6 -9.46547523 -1.02595680 3.46518740 6 -3.68048970 6.63194379 3.24226790 6 6.63824246 -1.08058816 1.18758483 6 -9.41399940 -0.75642314 6.06553688 6 6.52338499 -1.76482532 -3.56193596 6 -5.31139640 7.07180681 -0.35290229 6 9.07842171 -1.17104099 -3.98111026 6 5.04834750 -2.53605526 -5.62997967 6 10.13147328 -1.35035744 -6.37167153 6 6.08158914 -2.72199425 -8.03193783 6 8.63645652 -2.13115248 -8.42100881 6 9.71223326 -2.31822437 -10.88854477 1 -0.46362244 -2.14255009 4.62004091 1 0.46679581 2.80827282 1.08245045 1 -0.59254481 2.82521429 4.25917020 1 -1.69876103 -4.89496232 -0.31151630 1 -3.46085596 -5.10617764 2.53067931 1 -0.32256671 -6.24790919 2.42255884 1 -3.54865535 1.39879060 -1.43711121 1 -7.20576156 -0.98585295 0.10964356 1 -7.18561054 -0.03345671 9.41064384 1 -11.22302223 -1.43406309 2.50232044 1 -3.10302552 6.83278906 5.18726337 1 8.62116291 -0.72455740 1.49146226 1 -6.40976379 7.81351433 -1.90317435 1 10.26517350 -0.55155149 -2.43434241 1 3.07881226 -2.99275860 -5.33234330 1 12.10234110 -0.88467930 -6.66321031 1 4.92093389 -3.32299907 -9.60638800 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.347489D+01 0.883230D+01 0.294614D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.347489D+01 0.883230D+01 0.294614D+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 0.439135D+03 0.650731D+02 0.724035D+02 aniso 0.262667D+03 0.389232D+02 0.433079D+02 xx 0.461919D+03 0.684493D+02 0.761601D+02 yx 0.251019D+01 0.371972D+00 0.413874D+00 yy 0.298597D+03 0.442475D+02 0.492320D+02 zx -0.698699D+02 -0.103537D+02 -0.115200D+02 zy 0.322771D+02 0.478297D+01 0.532177D+01 zz 0.556889D+03 0.825224D+02 0.918186D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RB3LYP\6-311++G(d,p)\C22H17F2N 5O1S1\JACOL\24-Jun-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Ge nChk RB3LYP/6-311++G(d,p) Freq\\gaussian input\\0,1\S,0.7543904538,-1. 7383250454,2.5293188094\F,-3.581183092,-1.1782702329,1.7327721492\F,-7 .0598612277,-1.1774894507,-1.4160145192\O,-0.9205471004,0.3270000886,- 1.2935025743\N,-2.1466530657,2.0719436282,0.7504328965\N,1.5618775099, -1.0090102358,0.2029160393\N,-1.8335784437,2.8173882994,-0.344714859\N ,-3.4608945321,3.8248066779,0.846155229\N,8.7285013418,0.8782352981,-1 .6230019254\C,-1.5899054287,-0.195114998,-0.1560688963\C,-0.8877674003 ,-1.5522252358,0.2148443174\C,-1.4550594512,0.8143183434,1.0174957161\ C,-3.075298777,-0.459587066,-0.4834507374\C,-0.8129780929,-2.503886559 6,-0.992543887\C,0.4845979405,-1.3768042032,0.8258783314\C,-3.99293029 6,-0.9347575981,0.454731483\C,-3.576660748,-0.2389330151,-1.7709152578 \C,2.6685790553,-0.9710223003,1.0318121262\C,-5.326991572,-1.184111898 6,0.1779124257\C,-4.9091053412,-0.4731703652,-2.1031441806\C,-3.118175 9474,2.6915384795,1.4443044908\C,2.416715529,-1.3377321578,2.330598779 1\C,-5.7573437626,-0.9422924007,-1.1157215511\C,3.973677145,-0.5693945 189,0.4766315117\C,-2.651177171,3.8536868814,-0.2438237632\C,5.1040546 1,-0.4100863014,1.2969295191\C,4.1092509463,-0.337352711,-0.90221997\C ,6.3276859845,-0.0393334715,0.7629785998\C,5.3290566661,0.0345475109,- 1.4481121823\C,6.4498125879,0.1856380246,-0.61801149\C,7.7084421741,0. 5683392685,-1.1732466128\H,-1.5129651479,-2.0195612049,0.9773041184\H, -0.3983135899,1.0351393957,1.1693483088\H,-1.8667701583,0.4097117764,1 .9392353436\H,-0.1801937023,-2.0880641952,-1.7755176964\H,-1.807652859 8,-2.6854749159,-1.4033028187\H,-0.3939880046,-3.4622804117,-0.6791540 623\H,-1.0999366878,1.2837985568,-1.3396398091\H,-2.8967846149,0.11861 50595,-2.5318013301\H,-5.9967978361,-1.5510289241,0.9440007343\H,-5.27 93559044,-0.2979602824,-3.1048791894\H,-3.5323614119,2.2948740636,2.35 81608239\H,3.0979760973,-1.4065130699,3.1634085\H,-2.6577541213,4.6477 294269,-0.9748090339\H,5.0331824879,-0.5706149888,2.3651175276\H,3.246 1164743,-0.4538819028,-1.5432227653\H,7.1886235491,0.079917115,1.40858 92127\H,5.4180459365,0.2078677674,-2.5132798813\\Version=ES64L-G16RevA .03\HF=-1795.8258172\RMSD=2.676e-09\RMSF=9.517e-07\ZeroPoint=0.3558165 \Thermal=0.382415\Dipole=-2.1377924,-1.4938134,2.2963567\DipoleDeriv=- 0.3921891,-0.2032283,0.3363951,-0.0394373,0.1166581,0.1751672,-0.17237 44,0.1021704,-0.3303531,-0.4945105,0.014608,-0.3438806,0.0479191,-0.26 48886,0.2467265,-0.3507371,0.2534972,-1.4466962,-1.7748678,-0.3078061, -0.363843,-0.2947294,-0.2386987,-0.0389649,-0.339534,-0.0377208,-0.355 629,-0.9024847,-0.1407956,0.0849729,-0.0626633,-0.9818319,0.1782268,0. 1116652,0.1412428,-0.8994773,-0.2653867,0.2358247,-0.0823722,0.4029082 ,-0.7587968,-0.0497441,-0.1618663,0.0846844,-0.0792766,-0.8637032,-0.2 050207,0.3399604,-0.1309243,-0.3660038,0.1919409,0.2276855,0.1901362,- 0.8589104,-0.5538185,0.2554969,0.2246348,0.097156,-0.3809346,-0.093799 3,0.3339151,-0.4002474,-0.4515218,-0.5446525,0.1987625,0.1129539,0.193 7679,-0.8414221,0.0732212,0.0425918,0.209321,-0.5960884,-1.1363897,-0. 214898,0.3215272,-0.2165674,-0.4891522,0.0960129,0.3179157,0.0943663,- 0.5563772,0.8715196,0.200784,-0.1234112,0.0763467,0.660925,-0.1732584, -0.2009722,-0.1125279,0.6430305,0.1534722,-0.0148859,0.0361771,-0.0903 203,0.0993354,0.0408783,-0.0888523,-0.0870439,-0.0139744,0.2496112,-0. 2400866,0.0190973,-0.2319407,0.6409576,-0.0362615,0.122957,-0.0234135, 0.1030367,-0.139807,-0.0553499,0.1677251,0.0895387,-0.2095325,0.132642 8,-0.0513186,0.0405991,-0.396337,-0.1050593,0.0278053,-0.0931839,0.124 2514,0.0439117,-0.0278785,-0.0073474,0.0389947,0.0841606,0.3811648,0.0 30942,0.0694183,0.0719724,-0.0181942,-0.2507375,0.4201264,-0.2940598,1 .1362344,0.6610697,0.0650401,0.2939279,0.0480909,0.226803,-0.3113633,0 .3006551,-0.3241928,1.5073076,0.0826906,0.035801,0.0557208,0.0246374,- 0.136656,-0.0533368,0.1491523,-0.0246067,0.1421503,0.2060319,0.039721, -0.0113721,-0.0566573,0.0459743,0.0261131,0.2583153,0.1031088,-0.05548 54,-0.3804956,-0.0159617,-0.1723348,-0.0178122,-0.1670197,-0.0055975,- 0.1589232,0.0004354,-0.2932285,-0.4021127,-0.0534292,-0.0299303,-0.115 0368,-0.1791132,-0.0419755,0.170441,0.014678,-0.0602213,0.3752712,-0.4 565394,-0.0750898,-0.380337,0.7188919,0.0159631,-0.0408392,0.0228716,0 .1930979,0.1790436,0.2341762,-0.422324,0.1350104,-0.2173948,-0.1452869 ,-0.2488868,-0.1167317,-0.0352897,1.9033213,0.3515867,0.3601559,0.3564 557,0.2093152,-0.045994,0.2854353,-0.0599407,0.6040622,0.915644,0.2586 23,-0.3558841,0.3029411,0.1385135,-0.1431995,-0.3889251,-0.1239654,0.3 426304,0.3035727,-0.0847079,-0.2696456,-0.0927614,0.261336,-0.1148414, -0.2838401,-0.1270568,0.4796945,-0.6718684,-0.1283505,0.0793591,-0.121 9736,-0.1855864,-0.0120514,-0.0536118,-0.0448259,0.0780473,-0.2958889, -0.0793477,0.3295459,-0.1092761,-0.2020284,0.1070593,0.4507419,0.13644 41,-0.3556948,0.2679958,0.0854886,0.0300663,0.1404819,-0.0720863,-0.02 44154,-0.3030083,-0.0984573,0.1099127,0.3631979,0.1550679,-0.2871506,0 .0949758,-0.0716956,-0.0948648,0.0720892,-0.0123132,0.087401,-0.661469 4,-0.2154794,0.3774843,-0.2087723,-0.0434098,0.0923744,0.3412785,0.076 8457,0.0231447,1.3336534,0.3525374,-0.5586711,0.352253,0.2912464,-0.15 35916,-0.5527731,-0.151968,0.3281915,0.0417112,-0.0222507,0.0351515,-0 .0433812,0.0354791,-0.0005592,0.0543006,0.0480439,-0.0597991,-0.098706 5,0.0377117,-0.0530079,-0.1116724,-0.0279226,-0.0431172,-0.05233,-0.00 82055,0.0840894,0.1109895,0.0298644,0.0924506,0.0510547,0.037744,0.024 5615,0.0337136,0.0410482,0.0174566,0.0345417,-0.0328582,0.0954428,-0.0 649171,0.0572621,0.0505856,0.0740617,-0.0042922,-0.0259098,-0.1209291, -0.0600702,-0.095071,-0.0975446,0.0909419,-0.0519627,-0.1561373,-0.054 6306,-0.0069576,0.0505265,0.1117967,-0.0192398,0.1151947,-0.1405827,0. 0237735,-0.0094776,0.0444947,0.0467525,0.4265481,-0.0300418,-0.0406919 ,-0.0774077,0.7152629,0.0901957,-0.0563477,0.1267495,0.3914291,0.13573 41,-0.0199125,0.0639219,-0.0178821,0.1454472,0.0471173,0.0548804,0.045 1794,0.0715,0.0764873,-0.0458013,0.0303245,-0.0434932,0.2013493,0.0442 572,0.033078,0.0452512,0.0829455,0.0732515,-0.0183085,-0.0606848,-0.01 32914,0.1918624,0.0391823,-0.0763206,0.0345365,0.0009731,0.1599933,0.0 146524,0.0305496,0.0204547,0.1099165,0.0563107,0.0309749,0.0629261,0.1 058322,0.0305709,-0.020144,-0.0831145,-0.0392804,0.2213166,0.0113949,- 0.0454294,0.0146162,0.1363996,0.1391464,0.0221894,0.029383,0.0164296,0 .0668241,0.0704321,0.0325072,0.0659315,0.0697131,0.1210886,-0.0177982, 0.0407547,-0.0116267,0.1577152,0.0446312,0.0247023,0.0386685,-0.074452 7,0.0718795,-0.0180537,-0.0702088,-0.0151068,0.1729128,-0.0019676,-0.0 995527,-0.0092475,0.0799653,-0.0139312,-0.0354231,-0.0726029,-0.036086 8,0.1694978,-0.0029959,-0.0780837,-0.0029043,0.060658,0.0985424,-0.021 931,0.0266141,-0.0209402,0.165551,0.0389964,0.034305,0.0415107,-0.0581 363\Polar=565.8069688,50.9247784,315.5319361,-47.9824589,-49.353988,43 6.0654516\Quadrupole=-43.3508428,11.7952263,31.5556165,-3.4153508,20.7 21913,-4.4256851\PG=C01 [X(C22H17F2N5O1S1)]\NImag=0\\0.28105312,0.0581 8748,0.06734889,-0.03155093,-0.05532347,0.23675895,0.00005542,-0.00003 923,0.00005797,0.10106402,-0.00000945,-0.00000556,-0.00001703,-0.00399 045,0.03929648,0.00013001,-0.00009932,0.00013354,0.08447067,-0.0566560 1,0.31149403,-0.00002208,0.00003258,-0.00012910,-0.00304501,0.00051127 ,-0.00472145,0.33940489,-0.00000399,0.00000523,-0.00002443,0.00015158, 0.00009530,-0.00051502,0.05878887,0.03667308,-0.00000286,0.00000620,-0 .00002521,-0.00326943,-0.00016253,-0.00247506,0.06682037,0.00108164,0. 07900058,-0.00008283,0.00006754,-0.00014691,0.00089324,-0.00029110,0.0 0154283,-0.00203379,-0.00037881,-0.00035898,0.16410442,0.00001846,-0.0 0010344,0.00027912,0.00018081,0.00023576,0.00093124,-0.00107270,-0.000 30784,-0.00030030,-0.06130800,0.58368790,0.00011767,-0.00017309,-0.000 25310,0.00023088,0.00018807,0.00014686,0.00025915,-0.00005303,0.000283 36,-0.10537530,-0.06936448,0.24767466,0.00008834,0.00017302,0.00014172 ,-0.00035423,-0.00012839,0.00001901,-0.00021945,-0.00004414,-0.0000533 8,0.00078894,-0.00137296,-0.00176985,0.46070130,-0.00002019,-0.0000693 5,0.00009050,-0.00004520,0.00017953,0.00037478,-0.00031536,-0.00005488 ,-0.00006290,-0.00121198,-0.00015670,0.00323234,-0.26359148,0.63403518 ,-0.00003858,-0.00002127,0.00014194,0.00025840,0.00023939,0.00014070,- 0.00009815,-0.00002766,-0.00002396,-0.00129816,0.00454886,0.00123025,- 0.16442954,-0.10709028,0.46651076,-0.02250350,-0.02473504,0.06691943,- 0.00042369,0.00018867,-0.00003479,-0.00027697,-0.00004463,-0.00005726, -0.00311713,0.00218312,-0.00106784,0.00043577,0.00041655,0.00012647,0. 60693099,-0.00868493,0.01142694,0.03442181,-0.00009020,0.00008283,-0.0 0002401,0.00004204,0.00000929,0.00000614,0.00233703,-0.00032362,0.0005 7341,0.00039220,-0.00004563,0.00008499,0.11681081,0.13817874,-0.001310 12,0.01969037,-0.06207101,-0.00017358,0.00005648,-0.00000244,-0.000083 56,-0.00001103,-0.00001537,-0.00212346,0.00049803,0.00022323,0.0000152 4,0.00001666,0.00003943,-0.05125819,-0.08749229,0.42056047,-0.00000284 ,-0.00003497,0.00000696,0.00020623,0.00019916,0.00002074,0.00018569,0. 00003913,0.00003902,0.00129128,0.00588375,0.00101527,-0.10211397,0.013 12000,0.02857977,-0.00004325,0.00004467,-0.00002912,0.35365331,0.00001 058,0.00007748,0.00002698,-0.00023115,-0.00014893,-0.00013600,-0.00005 518,-0.00000446,-0.00000490,0.00440852,-0.01705084,-0.00341891,-0.0188 3561,-0.12704722,0.07827572,0.00021439,-0.00001569,0.00009902,-0.19572 525,0.44400559,-0.00004409,-0.00000919,0.00002400,-0.00006504,-0.00007 074,0.00037175,-0.00052606,-0.00009716,-0.00011354,0.00169068,-0.00368 166,0.00113403,0.05778583,0.03764008,-0.18155036,0.00011545,-0.0001659 5,0.00005202,-0.15179536,-0.05454392,0.35905396,0.00000877,-0.00001556 ,-0.00003043,0.00006993,0.00010343,-0.00017980,0.00027619,0.00004767,0 .00006053,-0.00049881,0.00315347,0.00022927,-0.02248251,0.03488586,0.0 2307080,-0.00008804,0.00003505,-0.00005860,-0.03598643,0.06473688,0.03 031274,0.31615668,-0.00007689,-0.00003723,-0.00002473,-0.00022110,-0.0 0019015,0.00008208,-0.00046504,-0.00008933,-0.00010177,-0.00043366,-0. 00002263,-0.00106363,0.08015698,-0.07153671,-0.02268814,-0.00002167,-0 .00024949,0.00002436,0.01454154,0.00274238,0.00864526,-0.15913557,0.45 717499,0.00003512,0.00004398,0.00000377,0.00007529,0.00005408,-0.00004 360,0.00017787,0.00003457,0.00004255,0.00017344,-0.00301924,0.00099116 ,-0.01899527,0.03964814,0.00996637,0.00000979,0.00008130,0.00001721,0. 07562837,-0.05764512,-0.01425791,-0.13256062,-0.11920378,0.38722631,-0 .00124650,-0.00011025,-0.00037243,-0.00002394,0.00000402,0.00001679,-0 .00004543,-0.00000784,-0.00000996,-0.00004650,0.00010762,-0.00007839,- 0.00003647,0.00004281,-0.00000528,0.00015678,0.00003485,0.00038199,-0. 00001654,0.00000656,0.00003106,-0.00001713,0.00004169,-0.00001821,0.94 261073,-0.00038855,-0.00001321,-0.00009572,-0.00000772,0.00000142,0.00 000503,-0.00001344,-0.00000223,-0.00000293,-0.00001298,0.00003297,-0.0 0002345,-0.00001110,0.00001338,-0.00000161,0.00004034,-0.00000782,0.00 011449,-0.00000509,0.00000196,0.00000900,-0.00000520,0.00001272,-0.000 00581,0.28002345,0.10628636,0.00056234,0.00006227,0.00013484,0.0000107 9,-0.00000161,-0.00000665,0.00001981,0.00000343,0.00000440,0.00002012, -0.00004853,0.00003520,0.00001570,-0.00001904,0.00000200,-0.00002337,- 0.00000673,-0.00019131,0.00000759,-0.00000256,-0.00001289,0.00000740,- 0.00001844,0.00000803,-0.40723461,-0.12346858,0.19861795,-0.00082228,0 .00021114,0.00006261,-0.00066529,0.00263005,-0.00568238,0.00350383,0.0 0073854,0.00099142,-0.09568297,-0.02110691,0.05523724,-0.00080298,0.01 433980,0.01530358,0.00321878,0.00017154,0.00053023,-0.00032740,0.00201 730,0.00105164,-0.00221481,0.00092539,-0.00020962,0.00000311,0.0000022 7,-0.00000247,0.43072077,-0.00060396,-0.00040158,-0.00216020,0.0009765 4,-0.00326093,-0.00295203,0.00150816,-0.00024232,0.00017480,0.00088621 ,-0.10235908,0.01136310,0.00911106,-0.03474456,-0.02322153,-0.00330090 ,-0.00115692,0.00127446,-0.00161404,0.00426637,-0.00122669,0.00019954, -0.00097566,0.00243969,-0.00015662,-0.00004732,0.00006989,0.01051958,0 .44766696,-0.00138988,0.00041437,0.00046595,-0.00145226,-0.00165499,0. 00039511,-0.00048553,-0.00026269,0.00004133,0.04983585,0.04322353,-0.1 5165443,0.00303326,0.00130950,0.01281914,0.00170004,0.00095952,-0.0007 9281,0.00211934,-0.00598781,0.00066101,-0.00004294,0.00355650,-0.00388 733,0.00004366,0.00001525,-0.00001897,0.00122451,-0.00674210,0.4562276 1,-0.00173372,0.00033179,-0.00202448,-0.00031939,0.00057028,0.00132954 ,-0.00081128,-0.00003645,-0.00011224,0.00764700,-0.01768440,0.00672619 ,0.00013863,-0.00087985,-0.00088718,-0.03270781,-0.00427026,-0.0048341 3,-0.00005444,-0.00023235,-0.00025769,0.00028349,-0.00025053,0.0001764 8,0.00014480,0.00004730,-0.00006331,-0.08159846,0.02013526,-0.00610166 ,0.50425733,0.00455249,-0.00007722,0.00251777,0.00256599,-0.00052309,0 .00108860,-0.00092125,-0.00018008,-0.00015931,0.00001877,-0.02225423,0 .01462241,-0.00019612,-0.00098913,-0.00250523,-0.00993441,-0.00659125, -0.00617279,-0.00009759,-0.00013857,-0.00012032,0.00019347,-0.00005647 ,0.00009519,0.00001324,-0.00000528,-0.00000548,0.01670134,-0.10379207, 0.00733658,0.05629645,0.42223152,-0.01954527,-0.00213924,-0.01181926,- 0.00106295,0.00080026,-0.00004281,-0.00013916,0.00000905,-0.00002222,- 0.00525283,0.03600289,-0.01550922,0.00020196,-0.00574276,-0.00495581,0 .01464054,-0.00120087,0.01382929,-0.00017987,0.00144196,-0.00057266,0. 00062657,-0.00127381,0.00123421,0.00000936,0.00000172,-0.00000552,-0.0 0227132,-0.00139680,-0.07122668,-0.06393749,-0.03933440,0.52500009,-0. 00029357,0.00015909,-0.00006101,-0.00086543,-0.00265738,0.00100471,-0. 00113873,-0.00033669,-0.00025238,-0.00138212,0.00735155,0.02299147,-0. 11490334,0.06407404,0.00820490,-0.00008315,-0.00062947,-0.00023102,0.0 0763055,-0.01192578,-0.00613809,0.00282978,0.00430649,0.00455517,0.000 03805,0.00001142,-0.00001793,-0.07802595,-0.01358089,-0.01432260,0.000 75608,0.01038861,0.01069378,0.59652236,0.00028444,-0.00079488,-0.00006 826,-0.00122895,-0.00059267,-0.00017921,0.00051295,0.00005620,0.000089 91,-0.00097541,0.00754152,0.01480281,0.05557954,-0.15950119,0.02724849 ,-0.00052138,-0.00025449,-0.00000783,0.00274387,-0.02033789,0.00763433 ,0.00096031,0.00873978,-0.00164293,-0.00004084,-0.00001203,0.00001795, -0.00920460,-0.09951077,-0.03901421,0.00219452,-0.02265122,-0.01647239 ,0.04617158,0.44965450,-0.00015820,0.00074400,-0.00019732,-0.00208511, -0.00169373,-0.00114512,0.00038515,0.00005365,0.00004642,0.00863878,-0 .01203023,-0.04784363,0.01238002,0.02411552,-0.09747896,0.00032299,-0. 00037283,-0.00007767,-0.02128782,0.02743765,-0.00521412,0.00707420,-0. 00484046,0.00436291,-0.00000943,-0.00000247,0.00000469,-0.01142449,-0. 02244789,-0.11017836,0.00272871,-0.00024061,0.00901400,-0.05005017,-0. 06958881,0.55098014,-0.00013506,-0.00007657,-0.00027305,0.01455509,0.0 0627701,-0.01494213,-0.00340582,-0.00000982,-0.00194235,-0.02775749,-0 .01253452,0.01314008,-0.00079366,0.00132044,0.00037735,-0.00021275,0.0 0001763,0.00015475,-0.00011453,-0.00071815,0.00039189,-0.00025553,0.00 054797,-0.00053393,0.00001297,0.00000410,-0.00000570,-0.13355138,-0.01 393041,-0.01652975,-0.02209869,0.00796474,-0.00959206,-0.00570604,-0.0 0663173,-0.01006893,0.57536493,0.00023926,-0.00011091,0.00044173,-0.00 243470,0.00210046,0.01095931,-0.00026443,-0.00078088,-0.00177121,-0.01 909635,-0.00316832,0.00619135,-0.00214005,-0.00030072,-0.00007192,0.00 021200,0.00009249,-0.00013217,0.00003495,-0.00019718,-0.00046465,0.000 12911,-0.00010629,-0.00005057,0.00006839,0.00002023,-0.00003006,-0.007 05213,-0.07217369,0.00042597,0.02297112,0.00495193,0.00711898,-0.02011 228,-0.00407607,-0.00848773,0.09374816,0.22334469,0.00012762,-0.000052 74,0.00000845,0.01800264,0.01891669,-0.04756888,-0.00227891,-0.0017747 7,0.00325788,0.03479563,0.01311607,-0.00508987,-0.00023689,0.00065370, 0.00026386,-0.00005867,-0.00004292,-0.00007870,-0.00000761,0.00037773, 0.00012530,-0.00017397,-0.00022535,0.00012355,-0.00001385,-0.00000408, 0.00000560,-0.02594422,-0.00250276,-0.09052951,-0.00931116,0.00124278, -0.00248796,-0.02576250,-0.00609744,-0.00683197,0.01788740,-0.11875006 ,0.62982569,-0.00170403,-0.00062637,-0.00173850,-0.00064706,0.00014398 ,-0.00018059,-0.00006324,-0.00001350,-0.00001793,0.00008493,0.00051890 ,-0.00000009,0.00009074,0.00114196,0.00064249,0.00041070,-0.00076434,- 0.00055067,-0.00007386,-0.00002237,0.00027953,-0.00020297,0.00033755,- 0.00024814,-0.00013376,-0.00004069,0.00005810,-0.00053928,0.00901574,0 .01131934,-0.07613028,0.00099942,0.00552326,-0.00112453,0.00126221,-0. 00161983,-0.00014557,0.00138372,0.00087905,0.57833767,0.00062236,-0.00 012936,0.00089723,-0.00065834,0.00032404,-0.00031024,0.00014945,0.0000 2762,0.00003903,0.00018673,0.00061434,-0.00181100,0.00029356,-0.001513 06,-0.00144151,0.00184235,0.00095682,-0.00038586,0.00000962,0.00037461 ,-0.00025285,0.00024853,-0.00041433,0.00034384,0.00006987,0.00002173,- 0.00003067,0.00600740,-0.02683837,-0.02183081,0.00369179,-0.10551270,- 0.04340743,0.00229168,-0.00200209,0.00311828,-0.00039162,-0.00049966,- 0.00082698,0.00472639,0.52145325,-0.00011662,-0.00119561,0.00102995,0. 00031920,-0.00003433,0.00003946,-0.00019835,-0.00003863,-0.00004796,0. 00073273,0.00031376,-0.00033423,-0.00029011,0.00146839,0.00105910,0.00 276992,0.00013385,-0.00108575,-0.00008575,-0.00016714,0.00029824,-0.00 026819,0.00042823,-0.00029361,0.00001788,0.00000384,-0.00000724,0.0024 4409,-0.00026242,0.00914297,0.00880285,-0.04405194,-0.13522621,-0.0012 7456,0.00170069,-0.00144270,0.00067003,0.00015875,0.00050314,0.0044570 0,-0.06460389,0.50000814,-0.04039817,0.00366080,-0.01578653,0.00049758 ,-0.00011986,-0.00014736,0.00041165,0.00008502,0.00010046,-0.00125477, -0.00342304,0.00254304,-0.00009599,-0.00126829,-0.00074317,-0.33010524 ,-0.08714436,0.13235916,0.00016056,-0.00020212,-0.00034864,0.00030026, -0.00027570,0.00014181,-0.00055178,-0.00016341,0.00020747,-0.02015930, 0.01212108,-0.01013641,-0.16365591,-0.01908754,-0.03960450,-0.00049699 ,0.00211899,0.00049825,0.00028118,0.00068177,-0.00084263,-0.00111803,- 0.00795233,-0.01213047,0.71064484,0.00669849,-0.04077566,0.01184447,-0 .00038304,0.00007945,-0.00063828,0.00054283,0.00007617,0.00009925,-0.0 0173406,0.00065053,-0.00050306,0.00011184,0.00019646,0.00010848,-0.084 45096,-0.08900123,0.05116150,0.00001117,0.00003842,0.00007704,-0.00001 327,0.00003450,-0.00003260,-0.00035496,-0.00008103,0.00015025,0.024627 50,0.00709175,0.00759398,-0.01307988,-0.06466448,0.00365384,0.00264290 ,-0.00173104,0.00063931,0.00146835,-0.00444732,0.00098234,-0.01884023, -0.00531145,-0.00997556,0.12152825,0.19074350,-0.02993678,0.00851057,- 0.09728441,0.00107717,-0.00041056,-0.00002672,0.00067061,0.00011136,0. 00014118,0.00078795,-0.00276297,0.00185200,0.00048973,-0.00084647,-0.0 0069358,0.12551683,0.04993156,-0.16725579,0.00012448,-0.00016972,-0.00 044938,0.00030971,-0.00047705,0.00017500,0.00082561,0.00024838,-0.0003 6018,-0.01091889,0.00547965,-0.00683270,-0.04516870,-0.00015653,-0.099 08367,0.00063781,-0.00031593,0.00136166,-0.00031011,-0.00049832,0.0008 1960,-0.02475351,-0.00935628,-0.01650326,-0.01974335,-0.05680858,0.390 43340,-0.00007244,0.00002008,-0.00001363,-0.08841245,0.00307222,-0.056 04675,0.00421745,-0.00264283,0.00694075,-0.00559031,-0.00268767,0.0010 4069,0.00044872,0.00036757,0.00000367,0.00031088,0.00014265,0.00014165 ,-0.00006634,-0.00013390,0.00043902,-0.00008591,0.00030579,-0.00017044 ,0.00002732,0.00000777,-0.00001162,-0.01769815,-0.00928030,0.01788890, -0.00049370,-0.00191977,0.00142812,-0.00051291,-0.00027444,0.00177886, -0.21451908,-0.04750194,0.04460865,0.00017499,-0.00016302,0.00004887,- 0.00033447,0.00025285,-0.00076411,0.66625315,0.00005004,0.00000871,0.0 0010325,0.00222796,-0.04888020,0.03862137,-0.00140332,0.00583685,0.004 77401,-0.00032743,0.00129680,-0.00015949,-0.00053322,-0.00008283,-0.00 013285,-0.00002975,-0.00004038,-0.00002099,-0.00002185,0.00007521,0.00 026027,-0.00008869,0.00022966,-0.00010505,0.00000406,0.00000221,-0.000 00298,-0.00753090,0.00005481,0.00231333,0.00062841,-0.00005495,-0.0002 9631,0.00034662,-0.00070023,0.00015440,-0.06545667,-0.09239745,0.04055 158,-0.00002479,-0.00053593,-0.00011840,-0.00005580,-0.00026527,0.0000 5959,0.12204984,0.20716234,-0.00022134,0.00013187,-0.00028981,-0.05360 996,0.03952278,-0.23348733,0.00233930,0.00365053,-0.00405383,-0.007667 84,-0.00345341,0.00257909,-0.00048497,-0.00102960,-0.00032737,0.000125 52,0.00009080,0.00007106,0.00004400,0.00026284,-0.00078316,0.00036929, -0.00021502,0.00008938,-0.00002372,-0.00000661,0.00000943,0.00970051,0 .00039300,0.01061445,-0.00169156,-0.00224425,0.00064093,-0.00146670,0. 00016004,0.00209366,0.10762445,0.05584889,-0.17669996,0.00049372,0.000 83929,-0.00032517,0.00018328,0.00118066,-0.00032538,0.01363963,-0.1075 4459,0.56245388,0.00000471,0.00002632,-0.00002835,-0.00518930,-0.00524 344,0.00858465,0.00296475,-0.00049811,-0.00162626,-0.00165450,0.000815 73,-0.00479648,0.00057173,-0.00009928,0.00028551,0.00011773,0.00008128 ,-0.00003825,0.00005009,-0.00009229,-0.00008961,0.00007793,-0.00012643 ,0.00009189,-0.00001964,-0.00000566,0.00000893,-0.01315711,0.00293782, -0.02777355,-0.00153612,-0.00152918,-0.00020202,-0.00340737,0.00109661 ,0.00037911,-0.14567322,-0.01126127,-0.03421634,0.00016997,0.00049010, -0.00020172,-0.00011981,0.00056424,0.00020938,0.06361138,0.01670222,-0 .00602013,0.67386350,-0.00005280,-0.00000053,0.00000986,-0.00275845,0. 00496982,0.00357083,-0.00286282,0.00546686,0.00300522,-0.00035485,0.00 035643,0.00005050,-0.00036834,-0.00019980,-0.00026468,0.00005982,0.000 04935,0.00003409,0.00000291,0.00010113,-0.00020652,0.00001938,-0.00014 595,0.00011305,-0.00000526,-0.00000121,0.00000201,-0.00046400,0.004375 36,-0.00549739,-0.00000936,-0.00106350,-0.00028224,-0.00150786,-0.0007 5343,-0.00053119,0.00367878,-0.07333183,0.04930664,0.00010255,-0.00022 900,0.00006962,0.00015113,0.00014891,-0.00008271,0.00199647,-0.0002423 3,0.01306239,0.12911468,0.20553618,-0.00002244,0.00002193,0.00014746,- 0.00035038,0.00144019,0.00053944,0.00732586,0.00522631,-0.00582777,-0. 00050117,0.00195701,-0.00555437,0.00026904,0.00043293,0.00030364,0.000 27302,0.00007064,0.00001799,-0.00010868,-0.00030289,0.00025029,-0.0000 5305,0.00028812,-0.00018697,0.00001893,0.00000622,-0.00000902,-0.01512 912,-0.00270644,0.00063239,0.00161751,-0.00102466,0.00062963,0.0009865 7,0.00014915,0.00048999,-0.09011016,0.03614330,-0.27842734,0.00018945, -0.00024943,0.00007478,-0.00013456,-0.00039869,-0.00050462,0.04826978, 0.02655147,-0.05214739,-0.00609177,-0.13494890,0.64695185,-0.03190785, -0.00753323,-0.00409357,-0.00006269,0.00002442,0.00003278,-0.00008384, -0.00001618,-0.00002028,0.00109101,0.00012233,-0.00019645,-0.00000436, 0.00004443,-0.00003954,-0.16935788,-0.00339636,-0.07151708,-0.00002694 ,-0.00004132,0.00000090,-0.00002215,0.00003098,-0.00004081,-0.00099123 ,-0.00033448,0.00041909,-0.00123793,-0.00036079,0.00015047,0.00216089, -0.00169360,0.00407694,-0.00016442,-0.00017289,-0.00029836,0.00010226, 0.00040786,-0.00010772,0.00004002,0.00015119,0.00007344,-0.09762187,-0 .02683780,0.01889814,0.00008785,-0.00003262,-0.00000524,-0.00007174,-0 .00002878,0.00002668,0.61112034,-0.02114378,0.00131740,0.00744138,0.00 000848,0.00000862,-0.00001751,-0.00002090,-0.00000143,-0.00000227,0.00 070052,-0.00012959,-0.00003973,-0.00008601,-0.00001553,-0.00003952,-0. 00320810,-0.07088570,0.00435150,-0.00001206,-0.00002367,-0.00000097,0. 00002068,0.00002510,0.00000253,-0.00066441,-0.00000995,0.00028337,-0.0 0123573,-0.00058217,0.00030022,-0.00290522,0.00580890,0.00100386,0.000 01971,0.00013923,-0.00004318,-0.00009256,0.00026799,-0.00011764,0.0004 0268,0.00024887,0.00040810,-0.01416847,0.00232053,0.00262671,-0.000049 27,0.00004290,-0.00000206,0.00001375,0.00001192,0.00005036,0.10737004, 0.20762777,0.05281066,0.01938785,-0.02841063,0.00001509,-0.00000591,0. 00016786,-0.00019012,-0.00003249,-0.00004089,0.00018402,0.00054891,-0. 00029278,-0.00018212,0.00010256,0.00002293,-0.07509319,0.00299540,-0.1 5323900,-0.00004431,-0.00000874,0.00009236,-0.00006289,0.00015103,-0.0 0007580,0.00147790,0.00047478,-0.00065393,-0.00170100,-0.00033022,-0.0 0032156,0.00538854,0.00253412,-0.00082601,0.00017745,-0.00020873,-0.00 045631,0.00005807,0.00060631,-0.00005864,-0.00116675,0.00005939,-0.000 24485,-0.02491891,-0.00753116,0.01600495,-0.00000970,0.00004709,-0.000 24565,-0.00017708,-0.00004416,0.00004258,-0.04638682,-0.12052263,0.634 96344,-0.00000049,0.00000417,-0.00003108,-0.01543764,-0.00041315,-0.01 856808,-0.03521515,0.00352669,-0.05095772,-0.00136014,-0.00039525,-0.0 0009808,-0.00002951,-0.00009997,0.00035500,-0.00001341,-0.00000511,-0. 00001823,0.00003231,-0.00013975,-0.00025514,0.00013938,-0.00006453,0.0 0001337,-0.00001050,-0.00000317,0.00000366,0.00357670,-0.00125419,0.00 331868,-0.00001354,0.00033808,-0.00006756,-0.00036598,0.00015105,-0.00 046215,-0.03624904,-0.02455423,0.05003254,-0.00002018,0.00022929,-0.00 012511,0.00017754,0.00002716,0.00007162,-0.32273671,-0.04673819,-0.061 13217,-0.03688693,-0.00071989,-0.03161566,-0.00000847,0.00003739,-0.00 003020,0.68544429,-0.00003143,-0.00000989,-0.00003253,0.00937389,0.007 26800,0.00565148,-0.00621049,0.00738531,-0.00871944,-0.00081914,-0.000 61413,0.00020469,0.00014003,-0.00005900,0.00002313,-0.00003624,-0.0000 0883,0.00001190,-0.00001806,-0.00013929,-0.00003652,0.00002916,-0.0000 0860,-0.00003670,-0.00000284,-0.00000189,0.00000246,-0.00018901,0.0038 1991,0.00269670,-0.00063849,-0.00011347,-0.00030145,0.00071019,0.00025 771,0.00026388,-0.01301184,0.00456109,0.00163508,-0.00000072,0.0000485 0,-0.00004974,0.00002618,0.00020721,0.00006316,-0.06556122,-0.07675482 ,-0.00093051,-0.00058913,-0.00017371,0.00033227,-0.00000341,-0.0000301 7,-0.00004527,0.13819637,0.19137726,0.00001279,-0.00000613,0.00000895, -0.05468650,-0.00322720,-0.03126566,-0.01445658,0.00012495,-0.00694506 ,0.00248293,0.00124674,-0.00097639,-0.00005196,0.00007809,0.00013801,- 0.00000585,-0.00005030,0.00001140,-0.00003020,0.00001603,-0.00002449,- 0.00000332,0.00002375,-0.00002207,-0.00000139,-0.00000072,0.00000114,0 .00005112,0.00199765,-0.00245500,-0.00059044,0.00037041,-0.00011773,-0 .00017289,-0.00037859,-0.00036233,0.00796092,-0.00932856,0.04785494,0. 00000348,0.00007247,0.00000543,-0.00000261,0.00007839,-0.00001214,0.00 823295,0.01629541,-0.11359614,-0.03126990,0.00032196,-0.02970928,-0.00 000459,-0.00000254,-0.00000648,-0.00149139,-0.15584832,0.69786083,-0.0 0001690,-0.00000312,-0.00007146,0.00237372,0.00166860,-0.00256671,-0.0 5062680,-0.02118392,0.02692427,-0.00083538,-0.00054182,-0.00010587,-0. 00008734,-0.00000098,-0.00028539,-0.00020310,0.00000461,-0.00003632,0. 00013542,0.00008343,-0.00002160,0.00003436,-0.00022020,0.00010607,-0.0 0001457,-0.00000423,0.00000625,0.00304144,-0.00056505,-0.00101631,-0.0 0044021,-0.00017407,-0.00037916,-0.00100385,0.00005676,-0.00008812,-0. 00410230,0.01774117,-0.07405779,-0.00015573,-0.00032792,-0.00002573,0. 00015015,0.00022231,0.00032690,-0.06131960,-0.02064382,0.02082667,-0.3 1419275,-0.05507761,-0.02179235,-0.00002463,-0.00003090,-0.00001020,0. 05332534,0.00003976,0.03999800,0.65049521,-0.00002805,0.00001654,-0.00 004705,0.00162785,-0.00102631,-0.00017038,-0.01115933,0.00306268,0.004 46340,-0.00078439,0.00023760,-0.00051345,-0.00001749,-0.00014490,-0.00 009631,-0.00010282,0.00000150,-0.00002477,-0.00005678,-0.00010560,-0.0 0007330,0.00002705,-0.00002702,-0.00000266,-0.00000841,-0.00000253,0.0 0000422,-0.00126210,0.00567704,0.00275114,-0.00132718,-0.00052232,-0.0 0040783,0.00140114,0.00007641,0.00017393,0.00681663,0.01215116,-0.0182 0575,-0.00015970,-0.00026630,-0.00007277,0.00004308,0.00040656,0.00013 389,-0.02049978,-0.00715314,0.00641952,-0.03949617,-0.07400495,0.01442 343,-0.00002538,-0.00000632,-0.00004114,0.01105890,0.00533364,0.023410 53,0.11208210,0.18846914,0.00001259,-0.00000456,0.00000106,-0.00263679 ,-0.00018612,-0.00325573,-0.01047928,-0.00459109,0.01476440,0.00185852 ,-0.00000477,0.00209084,0.00017331,-0.00008615,0.00002482,0.00002334,- 0.00000754,0.00000786,-0.00001309,0.00003995,0.00002086,-0.00002176,-0 .00001883,0.00003567,-0.00000276,-0.00000121,0.00000171,0.00124937,0.0 0305868,-0.00446176,-0.00052258,-0.00017068,-0.00028215,-0.00036883,0. 00022847,-0.00003901,-0.03439979,-0.00826876,0.00611209,-0.00004085,-0 .00001516,-0.00005218,-0.00002152,0.00014845,0.00007299,0.02132067,0.0 0657066,-0.00545472,-0.08262688,-0.00048166,-0.13463013,-0.00003545,-0 .00000048,-0.00003655,-0.00113145,0.01330190,-0.04215883,0.05881055,-0 .14182371,0.71123992,-0.00004355,-0.00001346,0.00000121,-0.00025019,-0 .00003464,0.00026650,-0.00053909,-0.00009976,-0.00011734,-0.00054930,0 .00164416,-0.00069932,-0.19790706,0.07913803,0.10226782,0.00006570,-0. 00013792,0.00001969,-0.02946639,-0.00374504,0.06704186,-0.11016044,0.0 6642746,-0.01970185,0.00003694,0.00001116,-0.00001598,0.00110666,-0.00 453112,0.00260043,-0.00015935,-0.00031936,-0.00172714,-0.01135029,0.01 014104,-0.00523708,0.00116942,-0.00034398,-0.00018168,0.00042770,-0.00 062946,0.00046213,-0.00043526,0.00005685,-0.00043544,0.00032202,0.0001 2768,-0.00060639,-0.00002564,-0.00010749,0.00051195,0.00005038,0.00000 957,0.00012350,-0.00002277,-0.00005028,0.00004384,-0.00030263,-0.00000 519,-0.00000258,0.41709173,0.00005971,0.00003518,0.00000672,0.00037714 ,-0.00021972,0.00005724,0.00065635,0.00013016,0.00015113,0.00016084,-0 .00119050,0.00073968,0.07756646,-0.13452363,-0.03421768,-0.00003508,0. 00021835,0.00000637,0.02472921,-0.01368612,-0.00365102,0.06407873,-0.2 8763545,0.10921147,-0.00003225,-0.00001001,0.00001425,0.00221827,-0.00 039457,-0.00200820,0.00001628,-0.00028346,0.00044597,0.01344775,-0.015 25018,-0.01133193,-0.00018910,0.00017913,0.00033468,-0.00020220,0.0001 6214,-0.00017459,0.00011832,-0.00005022,0.00026195,-0.00082078,-0.0009 1210,-0.00024173,-0.00020169,0.00033119,-0.00056727,-0.00001845,-0.000 02567,-0.00009875,-0.00006177,-0.00005649,-0.00001312,0.00033405,0.000 04251,-0.00001118,-0.10296675,0.55216801,0.00004601,0.00001193,0.00001 989,0.00004593,0.00007794,-0.00025624,0.00038083,0.00007665,0.00008243 ,0.00013613,-0.00077943,0.00073064,0.10621815,-0.04045368,-0.16413771, 0.00000808,0.00018285,-0.00001020,0.03939775,0.03493941,-0.06634276,-0 .01756180,0.10638595,-0.15350164,-0.00002468,-0.00000758,0.00001086,-0 .00097272,0.00058047,-0.00220511,0.00003646,0.00015888,0.00078999,-0.0 1092466,-0.00331454,0.00903578,-0.00013389,0.00011103,0.00019436,-0.00 016747,0.00026524,-0.00024846,0.00022432,-0.00005413,0.00033235,-0.000 23706,-0.00035999,0.00048064,0.00001217,0.00014631,-0.00030168,-0.0000 0079,-0.00001567,-0.00007193,0.00001511,-0.00000034,-0.00000103,0.0001 3537,0.00002511,-0.00001928,-0.25869964,-0.23881314,0.70721593,-0.1735 5593,-0.03109801,0.00266434,-0.00011289,0.00003266,0.00024554,-0.00034 344,-0.00005692,-0.00007228,-0.00013033,0.00077878,-0.00036911,-0.0002 1138,0.00028708,0.00014874,-0.00200926,-0.00027012,-0.01148199,-0.0000 5879,0.00001230,0.00018605,-0.00011064,0.00024819,-0.00012198,0.000569 96,0.00019301,-0.00026202,-0.00082890,-0.00154820,0.00022503,0.0033545 6,0.00021591,-0.00056390,0.00024210,-0.00027164,-0.00045815,0.00006749 ,0.00077970,-0.00012182,-0.00225881,0.00044883,0.00008446,-0.03260321, 0.00007021,-0.03521443,0.00013835,0.00006014,-0.00036158,-0.00022177,- 0.00003603,0.00015511,-0.10182043,-0.01657265,0.03235590,-0.00008070,- 0.00003739,-0.00001183,-0.00008075,-0.00008396,-0.00004022,0.00020760, -0.00018423,-0.00013648,0.49442617,-0.03599432,-0.04048160,0.00356582, 0.00001902,-0.00001305,0.00010071,-0.00006859,-0.00001172,-0.00001428, 0.00003332,0.00028367,-0.00017242,-0.00014643,0.00005009,0.00009733,0. 01261980,0.01047710,0.01394120,0.00002175,-0.00003518,0.00004325,-0.00 001558,0.00006416,-0.00004660,0.00032773,0.00007494,-0.00014916,-0.000 14631,-0.00022937,-0.00023422,-0.00020121,0.00173190,0.00173892,0.0001 8940,0.00004105,-0.00029138,0.00002989,0.00015481,0.00000266,-0.000045 07,-0.00027367,0.00041736,-0.00662033,0.00703633,0.00129819,-0.0000077 3,0.00003289,-0.00013293,-0.00005452,0.00000066,0.00001836,-0.02309006 ,-0.08246696,0.07366440,-0.00001568,-0.00001281,0.00000151,-0.00000606 ,-0.00003220,-0.00000754,0.00004125,-0.00003229,-0.00003037,0.05225489 ,0.12888106,0.02489473,0.00855766,-0.04253742,-0.00010495,0.00003184,0 .00006053,-0.00010489,-0.00001538,-0.00002084,-0.00065349,0.00044272,- 0.00015969,0.00000417,0.00010418,0.00005687,-0.06543356,0.00261188,-0. 05658972,-0.00002255,0.00005267,0.00006937,-0.00004340,0.00005363,-0.0 0001490,-0.00102848,-0.00031777,0.00046237,0.00064131,-0.00077847,-0.0 0044505,-0.00046044,0.00140078,-0.00514642,0.00000638,-0.00009574,0.00 006718,-0.00001194,0.00007367,0.00006714,-0.00080981,0.00050671,-0.000 08668,-0.00621065,0.00733595,-0.02783357,0.00008550,0.00000687,-0.0000 8078,-0.00000101,-0.00001856,0.00005188,0.05756513,0.07789133,-0.33206 327,-0.00003049,-0.00001281,0.00000136,-0.00005641,-0.00003194,0.00000 947,0.00005555,-0.00003554,-0.00004445,0.13215543,-0.12617721,0.710068 73,0.00001434,-0.00001377,0.00010802,-0.00308379,-0.00337437,0.0028235 0,-0.25550766,-0.04018500,-0.04467269,0.00138635,0.00097871,-0.0007794 5,0.00010612,0.00025349,0.00010090,0.00023372,-0.00001975,0.00006555,- 0.00014672,0.00005015,0.00034873,-0.00018452,0.00034293,-0.00013060,0. 00003361,0.00001006,-0.00001453,-0.00335699,-0.00089271,0.00041077,0.0 0058452,0.00047749,0.00023716,0.00084702,-0.00042066,-0.00016377,0.000 64286,-0.00356141,0.01555438,0.00004874,-0.00007537,0.00012179,-0.0003 0333,-0.00036733,-0.00052327,-0.00633028,0.00979436,-0.03909889,-0.046 57498,-0.01394393,0.00756724,0.00005852,0.00001910,0.00011761,-0.12556 459,0.00712341,-0.08336353,-0.17514321,-0.05891631,0.12152998,0.000415 07,-0.00051424,-0.00027448,0.00024020,0.00004440,0.00008319,0.59554079 ,0.00001168,0.00000334,0.00002986,-0.00465353,0.00633562,0.00146506,-0 .04024322,-0.05016817,0.00035284,0.00025023,0.00036275,-0.00013432,0.0 0008021,0.00010468,0.00014597,0.00007784,0.00000233,0.00000725,-0.0000 1459,-0.00002231,0.00008206,-0.00002587,0.00010720,-0.00005271,0.00000 666,0.00000237,-0.00000356,-0.00036579,-0.00100535,0.00049337,0.000252 91,0.00029715,0.00018908,0.00013997,-0.00002249,-0.00014592,-0.0038042 4,-0.00821682,0.02090766,0.00002784,0.00011906,0.00004789,-0.00007722, -0.00015066,-0.00014927,0.02561517,0.00578725,-0.01251874,-0.02847752, -0.00119387,-0.01280974,0.00001869,0.00000725,0.00002636,-0.01107706,- 0.07788222,0.04774734,-0.04052168,-0.09610969,0.07795060,0.00013172,-0 .00016650,-0.00008211,0.00004597,0.00001344,0.00002106,0.10463503,0.21 015725,0.00000270,-0.00001092,-0.00000945,0.00755361,0.00264936,0.0051 3656,-0.04430987,0.00039455,-0.08196145,0.00018941,-0.00004649,0.00007 877,0.00000812,0.00008410,-0.00024003,-0.00005943,0.00001528,-0.000002 34,0.00003883,0.00011244,0.00015546,-0.00007728,-0.00003555,0.00004787 ,0.00000283,0.00000084,-0.00000156,-0.00122246,0.00017469,-0.00231532, -0.00008469,-0.00029128,-0.00006505,-0.00011772,0.00002646,0.00021354, 0.01616275,0.02148262,-0.06566157,-0.00006586,-0.00027106,0.00008097,- 0.00007411,0.00004368,0.00005005,-0.09830431,-0.02725337,0.00764880,0. 06242595,0.00085524,0.05717088,0.00000109,-0.00002659,0.00002878,-0.01 528913,0.06424670,-0.31645209,0.05204648,0.06094855,-0.24706272,-0.000 05205,0.00007988,0.00001098,0.00002871,0.00001414,-0.00000081,0.013412 47,-0.13648383,0.67092351,0.00691492,-0.00057656,0.00258994,0.00006879 ,-0.00000306,-0.00006015,0.00013818,0.00002423,0.00003040,0.00005289,- 0.00032252,0.00027501,0.00012390,-0.00013343,0.00002117,-0.04365093,-0 .01033873,0.00400549,0.00005653,-0.00001175,-0.00009697,0.00005174,-0. 00013666,0.00006285,0.00298449,0.00076638,-0.00092495,0.00021101,0.000 50832,-0.00014719,-0.00105484,-0.00049495,0.00074836,-0.00015112,0.000 14319,0.00004534,-0.00003676,-0.00025662,0.00004580,0.00051955,-0.0002 1171,-0.00003216,0.00387842,0.00253220,-0.00921338,-0.00007391,-0.0000 2223,0.00009250,0.00007723,0.00002256,-0.00005920,-0.18743109,-0.03512 944,0.03408628,0.00003445,0.00001762,0.00000563,0.00004123,0.00002942, 0.00001721,-0.00011975,0.00010966,0.00008368,-0.00899778,-0.00621877,0 .01703880,-0.00009992,-0.00002441,-0.00001098,0.61500341,0.00052358,0. 00568703,0.00296803,0.00002272,-0.00001170,-0.00002314,0.00005002,0.00 000835,0.00001209,0.00008092,-0.00016009,0.00011136,0.00006572,-0.0000 4104,-0.00000028,-0.00491405,-0.00203613,-0.00231603,0.00000915,-0.000 00752,-0.00004551,0.00001888,-0.00005295,0.00002255,0.00090427,0.00059 087,-0.00040608,-0.00019107,0.00015043,-0.00001655,-0.00024144,0.00080 243,0.00008658,-0.00002314,0.00001636,0.00001397,-0.00003080,-0.000038 45,-0.00000344,0.00038804,-0.00001937,-0.00010617,0.00152089,0.0030584 7,-0.00106236,-0.00002658,-0.00000121,0.00002744,0.00001853,0.00000968 ,-0.00001105,-0.03766159,-0.07316135,0.01868806,0.00000021,-0.00000308 ,0.00000309,0.00001208,0.00000238,-0.00000769,-0.00004788,0.00002762,0 .00003243,-0.01021865,0.00029045,0.00760000,-0.00003194,-0.00000174,-0 .00000791,0.10570577,0.19429908,-0.00119111,0.00232375,-0.00400959,-0. 00006767,0.00001420,0.00004542,-0.00010754,-0.00001861,-0.00002309,-0. 00004118,0.00025498,-0.00017655,-0.00007562,0.00010322,0.00001329,-0.0 1669671,-0.00684005,0.01316072,-0.00003133,0.00000905,0.00006817,-0.00 003810,0.00009075,-0.00004207,-0.00110593,-0.00040237,0.00135000,-0.00 005299,-0.00048723,0.00020326,-0.00042304,-0.00013165,0.00103516,0.000 09413,-0.00009242,-0.00006629,0.00003007,0.00020173,-0.00005606,-0.000 19993,0.00020836,0.00013595,-0.00628825,-0.00047801,-0.00136434,0.0000 6816,0.00000835,-0.00006122,-0.00005075,-0.00001195,0.00005593,0.04563 990,0.02157769,-0.12009832,-0.00002121,-0.00000671,-0.00000071,-0.0000 3977,-0.00002170,-0.00001013,0.00008135,-0.00007201,-0.00005647,0.0316 3856,0.01046643,-0.01275280,0.00007990,0.00001598,0.00000032,0.0303722 4,-0.06543127,0.64431968,0.00003413,0.00005652,0.00000336,0.00005137,0 .00000682,-0.00000651,0.00008371,0.00002137,0.00001854,0.00069775,-0.0 0280730,0.00112970,-0.00572523,0.04606146,-0.01530843,0.00003615,0.000 10793,0.00002458,-0.19220615,0.14647379,0.01277094,-0.15631748,0.00678 975,0.09433951,-0.00001435,-0.00000437,0.00000631,-0.00000900,0.002156 25,-0.00339514,0.00013088,0.00007140,0.00091664,-0.00062322,-0.0017659 1,0.00558600,-0.00042655,0.00004820,0.00011577,-0.00018336,0.00023650, -0.00018636,0.00007653,-0.00004723,0.00015458,-0.00007660,-0.00001645, 0.00006417,0.00001488,0.00000648,-0.00019518,-0.00001997,-0.00001272,- 0.00006692,-0.00008054,-0.00003658,-0.00004787,0.00016229,-0.00000415, 0.00002229,0.01874298,-0.04702921,0.03310364,-0.00010105,-0.00004235,- 0.00000913,-0.00006061,-0.00006525,0.00010873,0.00005012,0.00002355,-0 .00003342,0.38158858,-0.00003418,-0.00002072,-0.00003212,-0.00010500,- 0.00002850,-0.00007451,-0.00005922,-0.00001142,-0.00001491,-0.00024103 ,0.00410319,-0.00089753,0.02329108,-0.09252532,0.06767330,-0.00005110, -0.00007130,-0.00002233,0.13134870,-0.26202001,0.00110280,0.00828216,- 0.10177297,0.00949642,0.00001253,0.00000400,-0.00000557,-0.00049540,-0 .00136826,0.00331866,-0.00006910,0.00002543,-0.00085392,-0.00215964,0. 00250770,0.00270797,0.00042226,0.00009388,-0.00018191,0.00014696,-0.00 021039,0.00016941,-0.00005949,0.00001669,-0.00008147,0.00006742,0.0000 5069,0.00013807,-0.00011424,-0.00009293,0.00008393,0.00003638,0.000004 48,0.00004998,0.00006883,0.00001984,0.00001112,-0.00011822,0.00003554, -0.00004608,-0.00902794,-0.01445602,0.03558037,0.00007404,0.00002943,0 .00000793,0.00004997,0.00003270,-0.00008320,-0.00004702,-0.00001596,0. 00002923,-0.16881695,0.68805936,-0.00000649,-0.00004402,0.00001689,0.0 0009292,0.00001329,0.00015417,-0.00006131,-0.00001350,-0.00001229,-0.0 0000946,-0.00290580,-0.00012548,0.00366913,0.03748603,-0.02738844,0.00 001003,-0.00006399,0.00002003,0.02807629,-0.02002932,-0.09794124,0.093 23147,0.01201520,-0.21379402,0.00000802,0.00000275,-0.00000384,0.00098 874,-0.00072702,-0.00006013,-0.00008388,-0.00006376,-0.00032829,0.0059 8893,0.00321042,-0.00755021,0.00005016,0.00008726,0.00011563,0.0000952 1,-0.00013394,0.00014035,-0.00004743,-0.00000011,-0.00013587,-0.000070 00,-0.00002533,-0.00028659,-0.00011114,-0.00004963,0.00001803,-0.00000 122,-0.00000407,0.00004626,-0.00004574,0.00001450,0.00004161,-0.000000 52,-0.00000313,0.00000441,-0.00148697,0.08478441,-0.06510666,0.0000717 4,0.00003755,0.00001350,0.00003777,0.00001286,0.00000058,-0.00002705,- 0.00001527,0.00001991,-0.13775916,-0.27279024,0.59322949,-0.00097008,0 .00066029,-0.00257169,-0.00004977,0.00000853,0.00004502,-0.00009677,-0 .00001659,-0.00002038,-0.00004590,0.00022734,-0.00016938,-0.00007671,0 .00009051,0.00000304,0.00228759,-0.00079747,0.00297532,-0.00003151,0.0 0000679,0.00006310,-0.00003559,0.00008643,-0.00004128,-0.00419605,-0.0 0088869,0.00148980,-0.00008261,-0.00037388,0.00011446,0.00029514,0.000 06013,0.00018615,0.00008467,-0.00008391,-0.00004754,0.00003013,0.00017 352,-0.00003656,-0.00029533,0.00015689,0.00005644,-0.00420113,-0.00129 153,0.00201901,0.00005111,0.00001761,-0.00006074,-0.00004800,-0.000010 47,0.00004499,-0.03655621,-0.00886682,-0.00890129,-0.00002002,-0.00001 520,-0.00000363,-0.00003149,-0.00002330,-0.00000970,0.00007667,-0.0000 6667,-0.00005249,0.00068123,0.00062309,-0.00446596,0.00007155,0.000019 55,0.00000490,-0.22464531,-0.02987997,-0.06084232,-0.00003143,0.000028 86,0.00001858,0.63481453,-0.00017612,0.00006967,-0.00057192,-0.0000168 7,0.00000683,0.00000004,-0.00002372,-0.00000403,-0.00000618,-0.0000360 2,0.00006782,-0.00003628,-0.00001900,0.00002606,-0.00000396,-0.0005512 9,0.00183353,0.00152008,-0.00000507,0.00000898,0.00002242,-0.00000630, 0.00002246,-0.00000521,-0.00073060,-0.00161478,0.00002048,0.00003943,- 0.00008788,0.00001263,0.00008538,-0.00021517,0.00006603,0.00000437,-0. 00002302,-0.00001800,0.00000097,0.00004160,-0.00000267,-0.00013906,0.0 0002954,0.00000044,-0.00107199,-0.00016552,0.00030889,0.00002598,-0.00 002485,-0.00000939,-0.00001130,-0.00000717,0.00000330,-0.01014947,0.00 172548,-0.00426745,-0.00000533,0.00002081,-0.00000059,-0.00000528,0.00 000112,0.00000232,0.00001822,-0.00001593,-0.00001468,-0.00052454,0.000 26985,-0.00070386,0.00001555,-0.00000904,0.00000335,-0.02327229,-0.072 37431,0.00274159,-0.00001237,0.00000619,0.00000201,0.12342031,0.174590 46,0.00036808,0.00011544,-0.00066814,0.00001502,-0.00000227,-0.0000101 4,0.00002170,0.00000376,0.00000451,0.00002775,-0.00006177,0.00003861,0 .00001510,-0.00001920,-0.00000163,0.00526865,0.00188936,-0.00143432,0. 00000576,-0.00000300,-0.00001387,0.00000789,-0.00001828,0.00000899,0.0 0084910,-0.00010943,0.00079671,-0.00002539,0.00007722,-0.00003486,0.00 014338,0.00008991,-0.00032522,-0.00001874,0.00002164,0.00000469,-0.000 00931,-0.00003139,0.00001073,0.00001053,-0.00004399,-0.00001968,0.0003 5926,-0.00022509,0.00102186,-0.00001158,-0.00000830,0.00000894,0.00000 724,0.00000371,-0.00001115,0.00460265,-0.00080669,0.01626037,0.0000021 2,0.00000765,0.00000134,0.00000814,0.00000600,0.00000189,-0.00001750,0 .00001368,0.00001137,0.00205475,0.00069768,-0.00067642,-0.00001497,-0. 00000739,0.00000027,-0.11264427,-0.00928008,-0.19263924,0.00000576,-0. 00000616,-0.00000439,-0.00914387,-0.08272416,0.72061253,-0.00336482,-0 .00107099,0.00096389,-0.00003454,0.00000600,0.00001562,-0.00004870,-0. 00000860,-0.00001094,-0.00005325,0.00012860,-0.00011300,-0.00004167,0. 00005128,-0.00000899,-0.00090212,-0.00036868,0.00222147,-0.00001671,0. 00000798,0.00003288,-0.00002003,0.00004913,-0.00002245,-0.00254159,-0. 00057277,0.00229891,0.00002336,-0.00016467,0.00004558,0.00026852,0.000 06817,-0.00007996,0.00004952,-0.00004779,-0.00000502,0.00001994,0.0000 7440,-0.00001701,-0.00015278,0.00007200,0.00001711,0.00038019,-0.00042 063,0.00172407,0.00003226,0.00000330,-0.00002364,-0.00002462,-0.000004 91,0.00002361,-0.00492231,-0.00822747,0.03777543,-0.00001000,-0.000004 29,-0.00000190,-0.00001779,-0.00001032,-0.00000527,0.00004319,-0.00004 062,-0.00002819,-0.00206653,-0.00004136,-0.00283808,0.00003620,0.00000 926,0.00000295,-0.12270178,-0.01033195,-0.02083695,-0.00001727,0.00001 620,0.00000894,0.03885103,0.01107799,-0.02398876,0.70246192,-0.0011367 4,-0.00054378,0.00003400,0.00000356,-0.00000233,0.00000244,-0.00001825 ,-0.00000282,-0.00000376,-0.00001096,0.00004815,-0.00001067,-0.0000215 1,0.00000141,-0.00000532,0.00036281,0.00026849,0.00083751,-0.00000638, 0.00000460,0.00001840,-0.00000397,0.00001611,-0.00000928,-0.00075112,- 0.00170586,0.00048592,-0.00000868,-0.00007102,-0.00000357,0.00005332,0 .00009602,0.00000354,-0.00002042,-0.00003672,0.00004551,0.00000250,0.0 0002113,-0.00001062,-0.00008114,0.00001824,0.00000214,0.00002357,-0.00 024540,0.00070298,0.00001394,0.00000662,0.00000274,-0.00000260,-0.0000 1370,0.00000057,-0.00584310,0.00197267,0.01303290,-0.00001165,-0.00000 172,-0.00000652,-0.00000057,0.00000164,0.00000172,0.00000806,-0.000000 19,-0.00001856,-0.00027120,0.00178522,-0.00139725,0.00001189,0.0000012 0,0.00000128,-0.01727577,-0.07489386,0.02776802,-0.00000665,0.00000949 ,0.00000335,0.01558195,0.01030332,0.00002165,0.13030665,0.17497584,0.0 0213196,0.00048654,0.00011403,0.00003011,-0.00000491,-0.00002161,0.000 05026,0.00000886,0.00001116,0.00006984,-0.00013310,0.00009558,0.000038 34,-0.00005025,0.00000271,-0.00168123,0.00000679,-0.00351963,0.0000183 5,-0.00000705,-0.00003504,0.00001978,-0.00004678,0.00002038,0.00289055 ,0.00057640,-0.00074835,-0.00001866,0.00018215,-0.00004402,-0.00014430 ,-0.00006358,0.00005415,-0.00004669,0.00004265,0.00001343,-0.00001035, -0.00007695,0.00001294,0.00013903,-0.00008707,-0.00001950,-0.00022656, 0.00050693,-0.00180995,-0.00002715,-0.00000964,0.00003062,0.00002414,0 .00000107,-0.00002194,0.01900871,0.00795873,-0.01716274,0.00000765,0.0 0000777,0.00000131,0.00001616,0.00001346,0.00000382,-0.00004331,0.0000 3832,0.00002779,-0.00330543,-0.00187817,0.00559146,-0.00003616,-0.0000 1008,-0.00000360,0.03174880,0.04066768,-0.29297469,0.00001663,-0.00001 375,-0.00000952,-0.05729305,-0.00795617,-0.03497849,0.04798469,-0.0632 5029,0.65566642,0.00046065,-0.00039827,0.00134147,0.00001020,-0.000000 68,-0.00001283,0.00002658,0.00000457,0.00000573,-0.00000965,-0.0000601 4,0.00004896,0.00002632,-0.00002600,0.00000270,-0.00340895,-0.00112757 ,0.00042517,0.00001063,0.00000119,-0.00001818,0.00001063,-0.00002632,0 .00001399,0.00041752,0.00017112,-0.00359225,0.00003303,0.00009513,-0.0 0003715,-0.00020370,0.00003156,0.00011392,-0.00002995,0.00002387,0.000 01525,-0.00001099,-0.00004627,0.00000809,0.00012108,-0.00003928,-0.000 00945,0.00145843,0.00074643,-0.00180233,-0.00001354,-0.00000658,0.0000 1742,0.00001390,0.00000282,-0.00001214,0.00464793,0.00113722,-0.007178 44,0.00000564,0.00000509,0.00000127,0.00000742,0.00000575,0.00000316,- 0.00002432,0.00002009,0.00001574,0.00019288,-0.00003878,0.00155049,-0. 00001903,-0.00000558,-0.00000243,-0.05638560,-0.01064990,-0.03051966,0 .00001014,-0.00000997,-0.00000613,-0.29555269,-0.07185845,0.10422946,- 0.02055787,-0.00734510,0.02573929,0.69716621,0.00012176,-0.00003402,0. 00052990,0.00000226,0.00000024,-0.00000286,0.00001322,0.00000253,0.000 00309,0.00000996,-0.00003089,0.00001548,0.00000952,-0.00001249,0.00000 042,-0.00132252,0.00018784,0.00013965,0.00000217,-0.00000250,-0.000010 97,0.00000160,-0.00001172,0.00000197,0.00123566,0.00231653,-0.00115699 ,0.00005055,0.00006486,0.00000171,-0.00002098,-0.00017377,0.00000001,- 0.00000264,0.00000957,0.00001385,0.00000387,-0.00003562,0.00000488,0.0 0003130,-0.00002210,-0.00000800,0.00063539,0.00017084,-0.00075240,-0.0 0001060,0.00001311,0.00001021,0.00000839,0.00000308,-0.00000346,0.0009 5599,0.00651775,-0.00105783,0.00000415,-0.00001054,0.00000017,0.000002 87,0.00000203,0.00000050,-0.00000752,0.00000842,0.00000545,0.00027163, -0.00021524,0.00075020,-0.00000964,0.00000393,-0.00000192,-0.01699928, 0.00335591,-0.01477843,0.00000651,-0.00000259,0.00000004,-0.06284131,- 0.08166590,0.03909770,-0.00795767,-0.00832798,0.01096840,0.12928779,0. 17404810,-0.00013640,0.00030778,-0.00073894,-0.00001839,0.00000280,0.0 0001779,-0.00003623,-0.00000631,-0.00000782,-0.00000936,0.00008523,-0. 00006316,-0.00003081,0.00003441,0.00000252,0.00027729,0.00003950,0.000 76147,-0.00001135,0.00000147,0.00002448,-0.00001309,0.00003299,-0.0000 1572,-0.01127013,-0.00300800,0.00388978,-0.00001108,-0.00014121,0.0000 6215,0.00006829,-0.00009303,0.00008673,0.00003473,-0.00002934,-0.00002 231,0.00001055,0.00006175,-0.00001171,-0.00012603,0.00005899,0.0000304 7,-0.00142974,-0.00036528,0.00078834,0.00001900,0.00001018,-0.00002428 ,-0.00001687,-0.00000516,0.00001659,-0.00672802,-0.00097750,-0.0008408 3,-0.00000684,-0.00000760,-0.00000155,-0.00001140,-0.00000807,-0.00000 335,0.00002937,-0.00002530,-0.00002014,-0.00016250,0.00019531,-0.00190 559,0.00002593,0.00000778,0.00000200,0.01275752,-0.00470387,0.05933650 ,-0.00001241,0.00001069,0.00000765,0.04209938,0.02433918,-0.16002162,0 .03004021,0.01205084,-0.03884979,0.05282936,-0.06090359,0.65967206,0.0 0208186,0.00063963,0.00001227,0.00002041,-0.00000432,-0.00000582,0.000 02268,0.00000383,0.00000522,0.00003257,-0.00005953,0.00004885,0.000019 31,-0.00002413,0.00000826,-0.00064236,-0.00020200,-0.00014479,0.000010 16,-0.00000486,-0.00001525,0.00000950,-0.00002371,0.00001069,0.0099776 5,0.00237197,-0.00297723,-0.00001867,0.00007491,-0.00002086,-0.0000742 8,-0.00002636,0.00000513,-0.00002260,0.00002034,-0.00000458,-0.0000094 3,-0.00002870,0.00000766,0.00005961,-0.00003371,-0.00000612,0.00001489 ,0.00026859,-0.00061625,-0.00001694,-0.00000155,0.00000782,0.00000995, 0.00000213,-0.00000920,0.00523792,0.00054386,-0.00552882,0.00000204,0. 00000195,0.00000130,0.00000834,0.00000384,0.00000057,-0.00002144,0.000 01971,0.00001427,-0.00255595,-0.00130066,0.00276969,-0.00001586,-0.000 00387,-0.00000187,0.01894894,-0.00770450,0.07703600,0.00000759,-0.0000 0729,-0.00000436,-0.05863549,-0.01227303,-0.00452289,-0.29222244,-0.06 134655,0.04139187,0.03662249,0.01550409,-0.06236799,0.62863472,0.00057 901,-0.00045551,-0.00013065,-0.00001019,0.00000468,0.00000224,0.000005 93,0.00000121,0.00000083,0.00001655,-0.00001587,-0.00001658,0.00000959 ,0.00000290,0.00000367,-0.00000342,-0.00014230,-0.00020308,0.00000327, -0.00000357,-0.00000970,0.00000018,-0.00000459,0.00000204,0.00126513,0 .00207449,0.00030258,0.00000766,0.00002725,0.00001780,0.00000006,-0.00 007604,-0.00001725,0.00000868,0.00000748,-0.00001614,-0.00000044,-0.00 000375,0.00000503,0.00001348,-0.00000948,-0.00000069,-0.00012494,0.000 33940,-0.00012131,-0.00000536,0.00000417,-0.00000205,0.00000136,0.0000 0355,-0.00000203,0.00003120,0.00640670,0.00041504,0.00001093,-0.000003 76,0.00000077,0.00000065,-0.00000173,0.00000088,-0.00000015,-0.0000001 8,0.00000576,-0.00061047,-0.00019299,0.00067776,-0.00000646,0.00000082 ,0.00000008,-0.00158980,0.00165845,0.02138602,0.00000102,-0.00000163,- 0.00000017,-0.01192763,-0.00714074,-0.00155837,-0.07023679,-0.08182155 ,0.02389594,0.00996818,0.01239711,-0.00838815,0.11949329,0.17575253,-0 .00014936,-0.00000010,-0.00019407,-0.00000288,0.00000100,0.00000321,-0 .00000495,-0.00000093,-0.00000140,-0.00001417,0.00001460,-0.00000960,- 0.00000431,0.00000619,-0.00000187,-0.00091571,-0.00022851,0.00091068,- 0.00000249,0.00000096,0.00000359,-0.00000241,0.00000551,-0.00000234,0. 00482957,0.00217741,-0.00535312,0.00001035,-0.00001122,0.00000281,0.00 002405,-0.00000101,-0.00001319,0.00000518,-0.00000337,-0.00000192,0.00 000082,0.00000507,-0.00000053,-0.00000861,0.00000727,0.00000082,0.0002 2084,-0.00003927,0.00041572,0.00000341,0.00000120,-0.00000519,-0.00000 200,0.00000105,0.00000214,-0.00317582,0.00084832,-0.00498419,-0.000000 43,-0.00000072,0.00000100,-0.00000153,-0.00000142,-0.00000046,0.000005 42,-0.00000443,-0.00000260,0.00158073,0.00044117,-0.00043206,0.0000033 5,0.00000102,0.00000116,0.03469337,0.01109506,-0.01343954,-0.00000204, 0.00000086,0.00000108,-0.00865160,-0.00247573,-0.00111313,0.10290042,0 .03874558,-0.16055846,-0.02224555,0.00138447,-0.03888681,-0.00463631,- 0.08540001,0.72549528,-0.00255822,-0.00031378,-0.00056762,-0.00004066, 0.00000713,0.00002488,-0.00006696,-0.00001143,-0.00001465,-0.00006798, 0.00017041,-0.00012253,-0.00005379,0.00006545,-0.00000811,0.00050822,0 .00018679,0.00083236,-0.00002546,0.00000974,0.00004569,-0.00002545,0.0 0006297,-0.00002884,-0.01689056,-0.01075629,0.01740215,0.00001257,-0.0 0023653,0.00006215,0.00023685,0.00004095,-0.00000907,0.00006171,-0.000 06247,-0.00001195,0.00001892,0.00010624,-0.00001911,-0.00020069,0.0001 0506,0.00002191,-0.00070037,-0.00065787,0.00162670,0.00004331,0.000007 00,-0.00003568,-0.00002958,-0.00000693,0.00002945,-0.00350973,-0.00136 705,0.00358064,-0.00001541,-0.00000605,-0.00000237,-0.00002152,-0.0000 1321,-0.00000543,0.00005650,-0.00004951,-0.00003942,0.00196515,0.00097 030,-0.00252947,0.00004918,0.00001003,0.00000394,-0.00429038,0.0045498 2,-0.02744780,-0.00002229,0.00002115,0.00001299,0.01312175,-0.00292927 ,0.03158094,-0.05672407,-0.01762287,0.01368650,-0.11129682,-0.01581464 ,0.02587917,-0.22123335,-0.02138746,-0.11898819,0.62794388,-0.00070387 ,-0.00007641,-0.00028343,0.00000433,-0.00000369,0.00000876,-0.00002161 ,-0.00000419,-0.00000497,-0.00003854,0.00005945,-0.00003789,-0.0000230 7,0.00001927,-0.00000625,0.00032137,-0.00008137,0.00019802,-0.00000149 ,0.00000280,0.00001896,-0.00000724,0.00002281,-0.00001038,-0.01072294, 0.01419476,0.00457374,-0.00000370,-0.00007801,0.00001717,0.00008250,0. 00002005,-0.00001018,-0.00000377,-0.00001705,0.00000818,0.00001279,0.0 0002791,-0.00000660,-0.00006800,0.00003585,0.00000622,-0.00028555,-0.0 0025413,0.00053098,0.00000808,-0.00000241,-0.00000923,-0.00001393,-0.0 0000411,0.00000619,-0.00099718,-0.00130616,0.00106601,-0.00000237,0.00 000451,0.00000044,-0.00000727,-0.00000458,0.00000083,0.00001862,-0.000 01442,-0.00000983,0.00037646,0.00022159,-0.00074540,0.00001546,0.00000 214,0.00000205,0.00440392,-0.00517092,-0.00013818,-0.00000947,0.000005 96,0.00000254,-0.00918321,0.00366897,0.01075304,-0.01112349,0.00511035 ,-0.00325633,-0.00911496,-0.06933806,0.03973830,-0.02818439,-0.0667992 9,-0.00991981,0.11761784,0.17256811,0.00027420,-0.00038262,0.00114021, 0.00001977,-0.00000376,-0.00001840,0.00004042,0.00000700,0.00000871,0. 00001025,-0.00009450,0.00006921,0.00003447,-0.00003959,0.00000090,-0.0 0161869,-0.00042861,-0.00010932,0.00001363,-0.00000238,-0.00002645,0.0 0001491,-0.00003743,0.00001756,0.01722545,0.00453162,0.01489443,0.0000 3279,0.00015662,-0.00005373,-0.00017913,0.00001663,0.00002209,-0.00004 010,0.00003418,0.00002536,-0.00001153,-0.00007283,0.00001270,0.0001510 3,-0.00006412,-0.00001970,0.00146340,0.00053861,-0.00135072,-0.0000235 2,-0.00000567,0.00002692,0.00001972,0.00000334,-0.00001882,0.00262306, 0.00119166,-0.00227048,0.00000983,0.00000417,0.00000109,0.00001197,0.0 0000817,0.00000417,-0.00003291,0.00002925,0.00002247,0.00061754,0.0001 5171,0.00093057,-0.00002968,-0.00000566,-0.00000252,-0.02815762,-0.000 37741,-0.05207008,0.00001422,-0.00001290,-0.00000813,0.07597179,0.0211 3222,-0.01481288,-0.03061489,-0.01400477,0.05395448,-0.02201862,0.0279 2838,-0.29667857,-0.07104758,0.00180799,-0.19284450,0.00845459,-0.0683 0267,0.62884403,0.00186920,0.00011939,0.00068931,0.00003529,-0.0000060 1,-0.00002423,0.00006515,0.00001121,0.00001434,0.00006098,-0.00015450, 0.00011443,0.00005332,-0.00006144,0.00000720,-0.00062850,-0.00016191,- 0.00049964,0.00002430,-0.00000923,-0.00004504,0.00002433,-0.00006028,0 .00002663,-0.92970944,-0.27013174,0.39245166,0.00000070,0.00022664,-0. 00006426,-0.00021854,-0.00002524,-0.00000893,-0.00005675,0.00005920,0. 00001435,-0.00001760,-0.00010021,0.00002002,0.00019641,-0.00009973,-0. 00002793,0.00096533,0.00060303,-0.00135085,-0.00003986,-0.00000618,0.0 0003486,0.00002809,0.00000818,-0.00002768,0.00208508,0.00141050,-0.002 59050,0.00001497,0.00000470,0.00000265,0.00002075,0.00001227,0.0000044 9,-0.00005350,0.00004672,0.00003618,-0.00096088,-0.00056686,0.00181338 ,-0.00004787,-0.00000988,-0.00000436,-0.00543820,-0.00128462,0.0011111 5,0.00002123,-0.00001830,-0.00001177,0.01088094,0.00066802,0.00018370, 0.00231129,0.00028654,-0.01047088,-0.01427415,-0.00724491,0.02687046,- 0.05025861,-0.01317371,0.00765905,-0.23142043,-0.05086634,0.06315101,1 .21336579,0.00061174,0.00002802,0.00016012,0.00000767,-0.00000100,-0.0 0000765,0.00001874,0.00000315,0.00000425,0.00002155,-0.00004662,0.0000 3654,0.00001725,-0.00001891,0.00000427,-0.00014510,0.00003345,-0.00014 444,0.00000525,-0.00000208,-0.00001303,0.00000775,-0.00001875,0.000009 08,-0.27013113,-0.12265823,0.11914825,-0.00000615,0.00006157,-0.000027 21,-0.00007765,0.00003337,0.00000715,-0.00001077,0.00001569,-0.0000020 4,-0.00000940,-0.00002315,0.00000574,0.00005937,-0.00003311,-0.0000020 2,0.00025403,0.00008316,-0.00038546,-0.00000885,-0.00000560,0.00000756 ,0.00000951,0.00000218,-0.00000790,0.00083500,-0.00068119,-0.00094818, 0.00000193,0.00000359,0.00000104,0.00000629,0.00000416,0.00000082,-0.0 0001684,0.00001426,0.00000995,-0.00036952,-0.00011430,0.00054696,-0.00 001337,-0.00000451,-0.00000163,-0.00104885,-0.00180834,0.00057614,0.00 000648,-0.00000566,-0.00000358,0.00122625,0.00761630,0.00204937,-0.000 33650,0.00800945,-0.00157575,-0.00909397,-0.00368875,0.00898679,-0.011 30812,-0.00281757,-0.00051863,-0.05084159,-0.07329646,0.02357959,0.338 55679,0.19500018,-0.00088386,-0.00010682,-0.00017331,-0.00001656,0.000 00222,0.00000901,-0.00002863,-0.00000502,-0.00000623,-0.00002970,0.000 07131,-0.00004885,-0.00002247,0.00002791,-0.00000295,0.00010869,0.0000 4086,0.00032988,-0.00001142,0.00000357,0.00001802,-0.00001074,0.000026 78,-0.00001103,0.39246177,0.11915232,-0.21271259,0.00000488,-0.0001024 7,0.00002587,0.00009195,0.00001075,0.00001061,0.00002779,-0.00002497,- 0.00000854,0.00000840,0.00004392,-0.00000769,-0.00008291,0.00004437,0. 00000937,-0.00027471,-0.00023867,0.00058767,0.00001651,0.00000523,-0.0 0001366,-0.00001310,-0.00000245,0.00001324,-0.00083678,-0.00063934,0.0 0121394,-0.00000538,-0.00000477,-0.00000173,-0.00000882,-0.00000634,-0 .00000270,0.00002270,-0.00002084,-0.00001587,0.00045720,0.00027987,-0. 00084021,0.00002117,0.00000560,0.00000215,0.00083281,0.00062534,-0.003 93726,-0.00000880,0.00000823,0.00000537,-0.00288042,0.00132237,-0.0065 0690,-0.00739028,-0.00096440,0.00173455,0.03931679,0.01205573,-0.01822 223,-0.00459585,-0.00349748,0.01670852,0.06285323,0.02349426,-0.116267 10,-0.47940794,-0.15049933,0.33695891,-0.00040601,-0.00023289,-0.00100 916,-0.00267550,0.00072990,0.00201083,0.00015361,0.00002950,0.00004743 ,-0.00049209,0.00435476,-0.00156024,0.00002960,-0.00013568,-0.00013656 ,-0.00499052,-0.00090615,-0.00373765,-0.00006013,0.00011822,0.00005444 ,-0.00004398,-0.00002127,0.00004528,-0.00001793,-0.00000600,0.00000811 ,0.00735286,0.00470638,-0.00948743,-0.13587869,-0.06612936,0.10258004, 0.00012126,-0.00027048,0.00014141,0.00036884,0.00015775,-0.00055346,0. 00010277,0.00067693,0.00062392,-0.02022216,-0.01361006,0.02222044,-0.0 0171631,0.00115831,-0.00177475,-0.00021223,0.00004225,0.00000288,-0.00 025528,0.00002566,0.00098343,-0.00000447,-0.00005749,0.00011937,0.0001 7675,0.00005881,0.00003522,-0.00003943,0.00003971,0.00002546,-0.000465 62,-0.00008875,0.00022968,-0.00014924,-0.00003989,0.00007643,-0.000263 00,0.00009034,-0.00043341,0.00004846,-0.00004781,0.00001063,-0.0001017 8,-0.00003173,0.00010371,0.00002791,0.00001323,0.00001748,-0.00002526, -0.00001790,-0.00005872,-0.00000539,-0.00000462,-0.00000321,-0.0000149 5,0.00000138,0.00001382,0.00002223,0.00000748,-0.00001102,0.15745631,- 0.00004702,0.00064921,-0.00060334,-0.00092133,0.00046411,-0.00101189,- 0.00019793,-0.00001586,-0.00005494,0.00217585,-0.00711260,0.00213206,0 .00027820,0.00020027,-0.00013735,-0.00091556,0.00077551,-0.00026000,-0 .00002726,-0.00016953,-0.00008663,0.00007990,0.00004953,-0.00008692,0. 00000130,0.00000130,-0.00000028,-0.01573941,-0.01196317,0.01891335,-0. 06497608,-0.09661126,0.07887211,-0.00066776,0.00028818,0.00049681,-0.0 0059451,0.00082904,-0.00062948,0.01312428,0.00820520,-0.01713338,-0.00 164318,-0.00283263,0.00304500,0.00146945,-0.00033857,0.00196977,0.0002 8238,0.00012395,0.00033103,0.00014475,0.00044112,0.00015229,0.00007882 ,-0.00000625,-0.00016912,-0.00027756,-0.00013527,-0.00006601,0.0001192 7,-0.00011794,-0.00004234,-0.00023104,-0.00024992,0.00024710,0.0001876 8,0.00009257,-0.00014042,-0.00002141,-0.00000705,-0.00006028,-0.000069 01,0.00010929,-0.00007195,-0.00000222,-0.00004159,0.00000614,0.0000171 2,-0.00002182,-0.00000310,-0.00001006,0.00001029,-0.00000681,-0.000008 94,0.00001175,0.00000149,0.00000195,0.00001360,0.00000193,-0.00000105, -0.00001014,-0.00000088,0.06851406,0.10870221,-0.00108217,-0.00024505, 0.00088604,0.00226204,-0.00076739,-0.00055189,0.00006526,-0.00000002,0 .00000776,-0.00065541,0.00248628,0.00000512,-0.00006856,0.00009663,0.0 0006572,-0.00249682,-0.00001136,-0.00129856,-0.00004090,0.00012561,0.0 0004904,-0.00007110,0.00003872,0.00000175,-0.00000762,-0.00000221,0.00 000353,0.00423423,0.00310249,-0.00616778,0.10484470,0.08188704,-0.1745 3525,-0.00011160,-0.00039374,-0.00003661,0.00013436,0.00012730,0.00013 403,0.01481456,0.00870163,-0.02064928,-0.01066996,-0.00733757,0.009915 52,-0.00050055,0.00022475,-0.00017050,-0.00023563,-0.00002288,-0.00020 198,-0.00043934,-0.00001317,0.00087599,-0.00016348,0.00001229,-0.00009 830,0.00018289,0.00006240,-0.00000586,0.00002971,0.00000414,-0.0000120 1,0.00018321,-0.00003755,-0.00066901,-0.00008858,-0.00007926,0.0001421 2,-0.00018334,0.00008528,-0.00021138,0.00000272,-0.00002067,0.00004269 ,-0.00003651,-0.00004135,0.00004582,0.00001386,-0.00000999,-0.00000097 ,-0.00001205,-0.00000188,-0.00002842,0.00000133,0.00000175,0.00000048, -0.00000914,0.00000910,0.00000735,0.00001166,-0.00000192,-0.00000527,- 0.10920308,-0.08419738,0.19369640,-0.00001877,0.00066769,0.00002243,-0 .00016647,-0.00015136,-0.00008600,-0.00013047,-0.00002381,-0.00003286, 0.00125935,0.00097670,0.00061290,-0.01780485,0.00732372,-0.00018839,-0 .00017816,0.00072514,0.00025984,0.00083240,-0.00164819,0.00104635,0.00 038888,0.00144659,-0.00074503,-0.00001048,-0.00000399,0.00000479,-0.00 347237,-0.00251634,-0.00012749,-0.00007086,-0.00004397,-0.00034298,-0. 29693877,-0.05852433,-0.03410930,0.00043253,-0.00017979,-0.00041171,0. 00007876,-0.00012244,0.00001541,-0.00021582,0.00099722,0.00011009,0.00 027170,0.00018270,0.00009913,0.00010636,-0.00022271,0.00027414,-0.0001 1363,-0.00008520,-0.00006100,-0.00007390,0.00002686,-0.00003328,-0.000 07900,-0.00001978,-0.00005034,0.00098235,-0.00149009,-0.00264310,-0.00 007518,-0.00009507,-0.00001420,0.00013597,0.00002939,-0.00000051,0.000 03809,-0.00002064,-0.00002610,-0.00079394,0.00103281,0.00059583,-0.000 02483,0.00001487,0.00000579,-0.00002079,0.00003319,0.00001435,0.000013 77,-0.00000880,-0.00001536,0.00000735,-0.00001865,-0.00000360,-0.00001 856,0.00000927,0.00001578,0.00001615,0.00000430,-0.00000737,0.00000033 ,0.00011296,-0.00000159,0.32451625,0.00036521,-0.00043457,0.00037781,- 0.00028768,-0.00046886,0.00011470,-0.00054604,-0.00012683,-0.00012410, 0.00115010,0.00123490,0.00200738,0.04051891,-0.00526395,0.00331163,0.0 0077735,0.00040945,-0.00008528,-0.00042022,0.00333710,-0.00175385,-0.0 0022605,-0.00372704,0.00075909,-0.00004758,-0.00001514,0.00002012,-0.0 2116419,-0.00551466,-0.00261052,-0.00075907,0.00054505,0.00012550,-0.0 6424814,-0.05967046,-0.00684055,0.00119794,-0.00196783,-0.00346198,0.0 0020455,0.00001411,-0.00005934,-0.00015151,-0.00150844,0.00021449,0.00 029024,0.00033327,-0.00018378,-0.00067921,-0.00044099,0.00038672,0.000 15244,-0.00015647,-0.00013517,-0.00010382,0.00011992,0.00001618,-0.000 33450,0.00022941,-0.00013283,-0.00076070,0.00187387,0.00411670,-0.0001 4553,-0.00006007,-0.00000904,0.00043069,0.00009666,-0.00005225,0.00017 604,0.00009365,-0.00010185,0.00154782,-0.00101766,-0.00143719,-0.00010 563,-0.00003236,0.00002128,-0.00007283,-0.00001037,0.00006214,0.000029 18,0.00001049,-0.00003440,0.00003693,0.00000381,-0.00000692,-0.0000843 8,-0.00000996,0.00004324,0.00007094,0.00001811,-0.00003150,0.00003246, -0.00003576,-0.00005535,0.05385874,0.07379870,0.00001571,0.00041374,-0 .00027220,0.00099614,0.00042184,0.00090616,-0.00036995,-0.00009039,-0. 00006734,-0.00004166,0.00075359,0.00346100,-0.00717536,0.00207410,0.00 036035,0.00015167,0.00038887,-0.00016020,-0.00013508,-0.00072640,0.000 32112,-0.00018890,0.00066400,-0.00067712,-0.00000160,-0.00000062,0.000 00083,-0.02472003,-0.00939942,-0.00677797,-0.00008396,0.00097205,0.000 40393,-0.03109761,-0.00573912,-0.05369831,0.00077367,-0.00281036,-0.00 297921,0.00002236,0.00008165,-0.00013008,-0.00004259,-0.00044809,0.000 88573,-0.00044164,0.00038515,-0.00155334,-0.00071369,-0.00027643,0.000 20180,0.00019628,0.00006575,0.00002594,-0.00004200,0.00005823,0.000086 52,-0.00024606,0.00027257,-0.00001161,0.00062844,-0.00095299,-0.000405 19,-0.00018110,-0.00009355,-0.00005387,0.00026670,0.00004449,-0.000054 31,-0.00002086,0.00000871,-0.00001361,-0.00061973,0.00020349,0.0004589 1,-0.00000781,0.00001045,0.00000836,0.00001497,-0.00002284,-0.00000165 ,-0.00000313,0.00000520,-0.00000270,-0.00000940,0.00002383,0.00000230, 0.00000341,-0.00002270,-0.00000007,-0.00000031,0.00000472,-0.00000140, 0.00001810,0.00007139,0.00003284,0.03785691,0.00875560,0.05429461,0.00 009908,0.00000287,-0.00013389,-0.00126968,-0.00176009,0.00117122,0.000 18203,0.00002997,0.00005757,0.00150197,-0.00004579,0.00003130,0.006711 33,0.00993925,-0.01962667,-0.00019418,0.00015866,-0.00010460,-0.001871 89,0.00263430,0.00052741,0.00005523,-0.00054639,-0.00011731,0.00002056 ,0.00000660,-0.00000898,0.00030712,0.00159706,-0.00428756,0.00012298,0 .00026256,0.00067260,-0.09295884,-0.04155404,0.09665528,0.00015984,0.0 0019836,0.00024871,-0.00013181,0.00014205,-0.00012275,-0.00003745,-0.0 0026683,0.00049672,-0.00093319,-0.00009885,-0.00205635,-0.00007787,-0. 00000506,0.00002246,0.00022921,0.00010342,0.00007104,0.00006460,-0.000 02623,0.00020719,0.00014282,0.00001022,0.00004263,0.00060291,0.0004529 6,-0.00027243,-0.00010603,-0.00020177,-0.00009464,-0.00013993,-0.00006 054,-0.00000230,-0.00009553,0.00000173,0.00002578,0.00044227,0.0010430 0,-0.00093312,0.00003807,0.00000785,-0.00000500,0.00003316,0.00000871, -0.00002105,-0.00001785,-0.00000385,0.00001138,-0.00001647,-0.00000439 ,0.00000318,0.00003612,0.00000699,-0.00001792,-0.00003124,-0.00000874, 0.00001336,0.00013438,0.00003730,-0.00002451,-0.00855964,-0.01052937,0 .02546332,0.09612585,0.00013321,-0.00028650,0.00008173,-0.00135578,-0. 00180365,0.00123441,0.00008847,0.00001635,0.00004405,0.00073045,-0.001 87268,-0.00745464,-0.01244217,-0.01682875,0.03008055,0.00002043,-0.000 01424,0.00003178,0.00432173,-0.00358803,-0.00129859,-0.00006480,0.0000 2756,-0.00027568,-0.00000970,-0.00000274,0.00000392,0.00880483,0.01137 088,-0.01373878,0.00036069,0.00063634,-0.00000374,-0.03484427,-0.08588 053,0.08035466,-0.00004095,0.00012532,0.00100479,-0.00017306,0.0000336 9,0.00013823,0.00012239,-0.00004043,-0.00012117,-0.00093876,0.00033432 ,-0.00192400,-0.00014282,0.00006151,-0.00006050,-0.00010451,-0.0000024 9,-0.00002455,0.00002267,-0.00006418,0.00027131,0.00012566,-0.00001839 ,0.00007694,-0.00074347,0.00089579,0.00032088,0.00001355,0.00004716,0. 00008075,-0.00007896,-0.00005039,0.00001539,0.00003228,-0.00000399,-0. 00001237,-0.00048771,-0.00089653,0.00192318,-0.00001600,-0.00000100,0. 00000471,-0.00001496,-0.00000307,0.00000679,0.00000695,0.00000087,-0.0 0000603,0.00000634,-0.00000296,-0.00000089,-0.00001426,-0.00001008,0.0 0000813,0.00001321,0.00000698,-0.00000513,0.00007145,-0.00085009,-0.00 038378,-0.00236097,-0.00168260,0.00434727,0.03801556,0.10182306,-0.000 03158,0.00000736,0.00011137,0.00216000,0.00146951,0.00116333,0.0001370 7,0.00003893,0.00005253,0.00003617,-0.00232572,-0.00538916,0.00121752, 0.00354314,-0.00585276,-0.00019601,0.00002451,0.00003076,-0.00046317,0 .00014530,0.00129008,-0.00036504,0.00024917,-0.00017986,-0.00000684,-0 .00000261,0.00000318,0.00952863,0.00952969,-0.01610654,0.00004544,0.00 087956,0.00041971,0.08792485,0.08718759,-0.24569055,-0.00009998,-0.000 11882,0.00098852,-0.00023536,-0.00009633,-0.00002429,0.00029076,-0.000 25719,0.00008001,-0.00126351,-0.00008009,-0.00186310,-0.00020684,0.000 15043,-0.00019639,0.00000829,-0.00001200,0.00009766,-0.00000757,-0.000 10839,0.00011166,0.00021986,-0.00001921,0.00007762,0.00060088,-0.00122 194,0.00062550,0.00004059,0.00008799,-0.00003386,-0.00015860,-0.000050 70,0.00008836,0.00002736,-0.00000321,-0.00001617,0.00044786,-0.0000988 4,-0.00004583,-0.00001094,-0.00000815,0.00000319,-0.00001407,0.0000005 0,0.00001002,0.00000246,0.00000345,-0.00000307,0.00000707,-0.00000218, -0.00000070,-0.00001241,-0.00000350,0.00000373,0.00000993,0.00000468,- 0.00000473,0.00002354,-0.00073678,-0.00000081,-0.00159093,-0.00280274, 0.00596793,-0.09805312,-0.09466484,0.26299607,0.00001550,-0.00002330,0 .00010321,-0.00002094,-0.00002218,0.00004341,-0.00004687,-0.00000435,- 0.00001130,0.00032263,-0.00062165,-0.00041723,-0.00001571,0.00003243,0 .00005544,0.00026359,-0.00012643,-0.00043686,0.00002767,-0.00012375,-0 .00003282,0.00003548,-0.00000258,-0.00002185,0.00000388,0.00000075,-0. 00000216,-0.00027243,-0.00085274,0.00143036,-0.00132836,0.00056736,0.0 0079706,0.00002351,0.00010925,-0.00006712,-0.00019053,0.00009924,-0.00 006148,-0.13983862,-0.06136090,0.11295901,-0.00008727,0.00068415,-0.00 056502,0.00009417,0.00008353,-0.00005191,0.00003276,0.00007036,0.00015 141,0.00008350,0.00003540,-0.00007215,0.00005242,0.00000138,-0.0000141 9,-0.00001690,-0.00003491,-0.00000697,0.00000722,-0.00000861,-0.000008 65,0.00000646,0.00002475,0.00003837,0.00003523,0.00000738,-0.00002582, 0.00001192,-0.00005111,0.00001187,-0.00002017,0.00002740,-0.00002068,- 0.00000301,0.00003264,-0.00000121,0.00001263,0.00001637,-0.00000155,0. 00000219,-0.00000888,0.00000380,-0.00000252,-0.00000605,-0.00000028,0. 00000643,0.00000503,-0.00000174,-0.00000557,-0.00000083,0.00000319,0.0 0088101,0.00005959,-0.00017112,0.00000503,-0.00000225,0.00000917,0.000 00508,-0.00002508,-0.00005468,0.14699086,0.00009745,0.00004880,0.00004 491,0.00024054,-0.00007828,0.00004830,0.00001725,0.00000052,0.00000556 ,0.00054501,-0.00143943,0.00013434,-0.00003906,0.00002873,0.00004761,- 0.00001568,-0.00038762,-0.00006180,-0.00000628,0.00005048,0.00003063,- 0.00002944,0.00000430,0.00001085,-0.00001081,-0.00000339,0.00000536,0. 00040443,0.00118567,0.00012789,0.01295891,0.00819217,-0.01643662,-0.00 017347,0.00006304,-0.00001485,0.00000906,-0.00007244,0.00009914,-0.063 27758,-0.08738246,0.07805465,0.00034073,0.00078922,0.00080941,-0.00014 498,0.00006926,-0.00019697,-0.00001406,-0.00001459,-0.00002288,-0.0001 0075,-0.00001343,-0.00002359,-0.00001263,-0.00000652,0.00002115,0.0000 3769,0.00002367,0.00001516,0.00000248,0.00001328,-0.00000215,-0.000026 79,0.00007686,0.00004234,-0.00002279,-0.00001267,0.00002085,0.00003588 ,-0.00000490,-0.00003306,0.00001479,-0.00002570,0.00002133,-0.00002423 ,-0.00000719,0.00000721,-0.00000209,-0.00002171,0.00001006,0.00000620, 0.00000477,-0.00000935,0.00000205,0.00001300,0.00000046,-0.00001738,-0 .00000408,0.00001050,0.00001631,0.00000275,-0.00000831,0.00010222,-0.0 0246367,-0.00363121,-0.00000870,-0.00000759,-0.00001904,-0.00001320,0. 00010839,0.00008639,0.06773195,0.09375625,0.00011204,-0.00001233,0.000 17527,0.00034495,-0.00012669,0.00007032,0.00004806,0.00001040,0.000017 10,-0.00069293,0.00091035,0.00083145,-0.00000718,-0.00008836,-0.000065 04,0.00027096,0.00019541,0.00087421,-0.00002130,0.00011491,0.00000800, -0.00001649,-0.00003361,0.00004982,-0.00000180,-0.00000041,0.00000011, 0.00002022,0.00184184,-0.00066827,0.01476049,0.00841059,-0.02067311,0. 00000236,0.00003415,0.00001852,-0.00008526,-0.00018426,0.00000387,0.11 105222,0.07468787,-0.18322312,0.00195902,0.00089964,0.00038514,-0.0002 7097,0.00009618,-0.00025236,0.00002465,0.00001303,-0.00006970,-0.00069 758,0.00002431,-0.00004084,0.00003196,0.00001437,0.00004091,0.00003672 ,0.00001356,0.00003467,-0.00004963,0.00004003,0.00002009,0.00002613,0. 00001845,0.00022695,-0.00003892,-0.00003112,-0.00001534,0.00004604,0.0 0000048,-0.00001320,0.00003708,-0.00005224,0.00001982,-0.00002720,0.00 001167,-0.00000201,-0.00000754,-0.00000532,-0.00001553,0.00001943,0.00 000051,-0.00000924,-0.00000204,0.00000275,0.00000624,-0.00000257,0.000 00314,0.00001235,0.00000548,-0.00000082,0.00000030,-0.00036697,-0.0037 9226,-0.00307341,-0.00000291,-0.00004050,-0.00001542,-0.00001036,0.000 06968,0.00011628,-0.12379069,-0.08059255,0.20055852,0.00005365,-0.0002 0474,0.00024150,0.00005527,-0.00010068,0.00007988,0.00001279,0.0000040 0,-0.00000883,0.00006384,-0.00025709,0.00018942,0.00001086,-0.00005000 ,-0.00004119,0.00045612,0.00015643,-0.00049001,0.00001346,-0.00002189, -0.00002300,0.00002597,-0.00003101,0.00001638,-0.00001867,-0.00000573, 0.00000834,-0.00025415,0.00027192,-0.00057195,0.00322092,0.00068491,0. 00161069,0.00005042,-0.00014525,0.00008819,-0.00058674,0.00091027,0.00 055557,-0.26957463,-0.04046067,-0.08927951,-0.00009546,0.00027487,0.00 034506,0.00009281,0.00051413,-0.00010399,-0.00059180,0.00061057,0.0000 8772,0.00011792,-0.00008334,-0.00014353,-0.00007663,-0.00005279,-0.000 09718,0.00024110,0.00018485,-0.00000106,-0.00002174,0.00000852,0.00001 867,-0.00013350,-0.00001584,-0.00010677,-0.00007357,-0.00013881,0.0001 4994,0.00005249,0.00001293,-0.00004036,0.00000991,-0.00001202,-0.00001 140,-0.00003613,-0.00000982,0.00001130,-0.00002344,-0.00000870,0.00002 427,0.00000647,0.00000575,-0.00001101,0.00001158,0.00000280,-0.0000042 3,-0.00002870,-0.00001168,0.00001211,0.00002614,0.00000872,-0.00001170 ,0.00051735,-0.00031771,-0.00042181,-0.00001313,0.00001265,0.00000601, 0.00000638,0.00001418,0.00001574,-0.01528982,-0.00150945,-0.00703967,0 .29175055,-0.00045576,-0.00020680,-0.00033087,0.00013562,-0.00011052,0 .00028495,-0.00033322,-0.00005567,-0.00007002,0.00025696,-0.00008225,0 .00007402,0.00003372,0.00007726,0.00002901,-0.00026471,0.00023120,-0.0 0007496,-0.00001424,0.00000121,0.00003987,-0.00002350,0.00003044,-0.00 002275,-0.00003757,-0.00001196,0.00001674,-0.00115469,0.00028417,0.000 08037,-0.01894171,-0.00449801,-0.00723928,0.00002918,0.00015727,-0.000 09771,0.00032436,-0.00047399,-0.00012626,-0.03815852,-0.05363721,-0.01 478997,0.00117234,-0.00157547,-0.00255812,0.00034137,0.00021727,-0.000 62508,0.00041486,-0.00026864,0.00031630,0.00006018,-0.00006632,-0.0001 9774,-0.00015048,-0.00005236,-0.00005694,0.00004229,0.00003845,0.00007 687,0.00005498,-0.00003480,-0.00001227,-0.00043166,-0.00002095,-0.0003 3100,0.00027828,0.00000107,0.00011606,0.00012077,0.00005795,-0.0000780 8,-0.00001036,0.00000497,0.00001112,-0.00008120,-0.00002371,0.00001580 ,-0.00004770,-0.00001289,0.00004519,0.00002396,0.00000598,-0.00003079, 0.00001982,0.00000086,-0.00000368,-0.00005804,-0.00001840,0.00003426,0 .00005408,0.00001838,-0.00002349,0.00032616,0.00067916,0.00054244,0.00 002708,0.00007742,0.00005972,-0.00003606,0.00000789,-0.00000286,-0.011 07850,-0.00238315,-0.00537741,0.04165608,0.05552444,-0.00025536,-0.000 24169,-0.00043958,0.00003831,-0.00006905,0.00015689,-0.00018931,-0.000 02477,-0.00004175,-0.00001175,-0.00014938,0.00012052,0.00004667,0.0000 4232,0.00001433,0.00048879,-0.00004160,0.00032903,0.00001260,-0.000011 73,0.00001304,-0.00000103,-0.00000589,-0.00000570,-0.00006244,-0.00001 916,0.00002703,-0.00057267,0.00062667,0.00063729,-0.02350123,-0.004343 55,-0.01103259,-0.00001252,0.00016584,-0.00008024,-0.00003141,0.000006 37,0.00024079,-0.08792364,-0.01537587,-0.08263480,0.00169946,-0.003155 52,-0.00257750,0.00034665,0.00014612,-0.00044090,0.00012349,0.00014754 ,0.00032248,-0.00045883,0.00024141,-0.00049775,0.00001613,0.00000302,- 0.00002545,-0.00004699,-0.00001361,0.00004248,0.00001993,-0.00001126,0 .00000691,-0.00081435,-0.00005458,-0.00006095,0.00014144,-0.00000687,- 0.00000026,0.00023871,0.00013265,-0.00014777,-0.00000598,0.00000123,-0 .00000510,-0.00015319,-0.00005312,0.00001858,-0.00006995,-0.00002637,0 .00006531,0.00005603,0.00001563,-0.00006279,0.00002823,0.00000160,-0.0 0000475,-0.00009343,-0.00002777,0.00007188,0.00009189,0.00002772,-0.00 003916,-0.00020240,0.00089462,0.00081160,0.00001127,0.00007927,0.00003 927,-0.00002647,-0.00000682,-0.00001564,0.02112840,0.00247769,0.010326 87,0.09815109,0.02013405,0.08877434,0.00010949,-0.00001325,0.00014324, 0.00003895,-0.00006511,0.00013539,-0.00016788,-0.00002698,-0.00003997, 0.00025839,-0.00023481,-0.00024704,0.00003847,0.00011313,0.00007055,0. 00022432,0.00000029,-0.00006294,0.00001077,-0.00005217,0.00003658,-0.0 0001005,0.00004281,-0.00004871,0.00000940,0.00000286,-0.00000427,0.000 07053,-0.00036473,0.00076515,-0.00195823,0.00057121,-0.00025718,-0.000 04249,0.00005999,-0.00018161,0.00009175,0.00024634,0.00019279,-0.08568 309,0.08923474,-0.03020197,0.00002379,-0.00096608,-0.00014959,0.000246 68,0.00020259,-0.00031753,-0.00002154,0.00001400,0.00022165,-0.0000276 2,0.00010594,0.00000409,-0.00010628,-0.00003130,-0.00005056,0.00005790 ,0.00006183,0.00001290,0.00008325,-0.00005390,-0.00001594,0.00007869,0 .00001385,0.00008347,0.00012596,-0.00002380,0.00009867,-0.00002948,-0. 00000674,0.00002491,-0.00003989,0.00003324,0.00000281,0.00002252,0.000 00318,-0.00000454,0.00001148,0.00000298,-0.00000977,-0.00000372,-0.000 00323,0.00000565,-0.00000596,-0.00000154,0.00000090,0.00001296,0.00000 750,-0.00000774,-0.00001331,-0.00000482,0.00000593,-0.00007083,0.00011 613,-0.00013972,0.00001836,0.00002065,0.00003979,-0.00001617,-0.000008 50,-0.00002110,0.00816115,-0.01700121,0.00457637,-0.01006894,0.0259793 2,-0.00804140,0.08853046,-0.00024263,0.00010255,-0.00021484,0.00005848 ,-0.00000093,-0.00009558,0.00016629,0.00003166,0.00003429,0.00016593,- 0.00020565,-0.00005863,0.00005616,-0.00054828,-0.00035226,-0.00082918, 0.00021014,0.00016574,0.00006871,0.00000804,-0.00018387,0.00013721,-0. 00020805,0.00012442,0.00000238,0.00000090,-0.00000086,-0.00079472,-0.0 0069008,-0.00348102,0.00682455,-0.01761962,0.00477448,0.00053061,-0.00 027919,0.00085423,-0.00048962,0.00000358,-0.00010518,0.08814183,-0.248 22556,0.06917577,0.00131812,0.00019330,0.00062663,-0.00002219,0.000004 86,0.00015117,0.00000859,0.00006893,-0.00004931,0.00000332,-0.00008747 ,0.00003979,0.00002070,0.00000162,-0.00003904,0.00009068,0.00003781,0. 00000213,-0.00025924,0.00011592,0.00012616,0.00009131,-0.00003628,-0.0 0010372,-0.00012262,-0.00003855,0.00002065,-0.00002285,0.00000312,-0.0 0000183,0.00008357,-0.00006843,-0.00007196,0.00000677,-0.00000880,-0.0 0000082,0.00000215,0.00000127,0.00000048,-0.00000539,0.00000218,0.0000 0356,-0.00000151,0.00000081,0.00000095,0.00000343,0.00000013,-0.000003 36,-0.00000413,-0.00000146,0.00000101,0.00009932,0.00094198,0.00009235 ,-0.00001988,-0.00002956,0.00000003,0.00003853,0.00000799,0.00001812,0 .00459669,-0.00995362,0.00307407,-0.00182843,0.00615415,-0.00163148,-0 .09789251,0.26992848,0.00000372,0.00011505,0.00005541,0.00000952,0.000 00256,0.00000337,0.00004458,0.00000976,0.00000708,-0.00035830,0.000914 19,0.00044020,0.00014677,-0.00065549,-0.00054818,-0.00013922,0.0001863 9,0.00001168,0.00000553,0.00015723,-0.00011338,0.00010084,-0.00019862, 0.00015425,0.00001367,0.00000385,-0.00000600,-0.00029734,-0.00260226,- 0.00536692,0.01044070,-0.02514843,0.00570081,0.00066122,-0.00068868,0. 00093734,-0.00051684,0.00001127,-0.00011617,-0.03103885,0.07166487,-0. 06978401,0.00074878,-0.00058534,0.00076221,0.00006200,0.00006713,-0.00 000282,0.00000225,0.00006935,0.00001481,0.00003613,-0.00008969,0.00015 547,-0.00004468,-0.00000783,-0.00005125,0.00010610,0.00006336,0.000026 33,-0.00024145,0.00008463,0.00012547,0.00017948,0.00000012,0.00000636, -0.00003542,-0.00005062,0.00006979,-0.00006078,-0.00002881,0.00001852, 0.00011157,-0.00010528,-0.00004187,0.00002817,0.00001710,-0.00000052,0 .00001029,0.00002000,-0.00001325,-0.00001176,-0.00001150,0.00001136,-0 .00000270,-0.00001292,-0.00000023,0.00001965,0.00001448,-0.00001423,-0 .00002042,-0.00000587,0.00000836,0.00013310,0.00071346,0.00138483,-0.0 0001925,-0.00001090,0.00004988,0.00004971,0.00002051,0.00004680,-0.010 48147,0.01884729,-0.00623397,-0.00322285,0.00999310,-0.00401701,0.0335 4531,-0.07272271,0.07609802,0.00002933,0.00000673,-0.00011049,-0.00005 405,0.00006552,-0.00042788,0.00034740,0.00006984,0.00004081,-0.0360065 5,0.09734811,0.01331392,-0.00089247,-0.00064209,0.00373746,-0.00014842 ,0.00001216,0.00003415,-0.00239965,-0.00317562,-0.00135288,0.00177859, 0.00070962,-0.00129935,-0.00000175,-0.00000127,0.00000144,0.00131748,- 0.02198212,0.00119181,-0.00103796,0.00002306,0.00129008,0.00143418,-0. 00019258,0.00147153,-0.00035791,-0.00113881,0.00143452,-0.00010369,0.0 0022686,0.00001748,0.00022862,0.00000976,0.00025597,-0.00078267,0.0001 9768,0.00048230,-0.00026334,-0.00013140,0.00057637,0.00005567,-0.00005 998,-0.00008777,0.00027136,-0.00002897,0.00018898,-0.00012656,0.000202 57,-0.00030672,0.00090177,-0.00058149,-0.00035452,-0.00001907,-0.00002 083,0.00001110,-0.00012103,-0.00001839,-0.00024755,0.00000793,-0.00001 018,-0.00001162,-0.00254378,0.00180597,-0.00016500,-0.00000958,0.00001 789,0.00000839,-0.00000317,0.00000464,0.00000681,0.00000631,-0.0000097 6,-0.00000681,-0.00000114,-0.00000440,-0.00000373,-0.00000831,0.000006 50,0.00000596,0.00000263,0.00000043,-0.00000191,0.00044854,-0.00020607 ,0.00009544,-0.00026016,0.00001189,-0.00045176,-0.00032706,0.00023604, 0.00008328,0.00009201,-0.00014986,-0.00021317,0.00007116,0.00006997,-0 .00003463,0.00004791,0.00002187,-0.00001178,0.03927731,0.00000119,0.00 001398,-0.00013432,-0.00009271,0.00014352,-0.00069192,0.00082658,0.000 16941,0.00013667,0.07460840,-0.44107660,0.03076053,0.00044411,0.003711 91,-0.00336704,-0.00039208,0.00023687,-0.00026184,-0.00043000,0.004059 52,-0.00105972,-0.00309001,-0.00029045,0.00362448,-0.00004009,-0.00001 239,0.00001756,-0.00207234,-0.01591064,0.00818455,-0.00082195,0.000664 98,-0.00016526,0.00063592,0.00360596,-0.00249349,0.00100305,0.00044750 ,-0.00181402,-0.00022514,0.00023195,-0.00005263,0.00072264,-0.00004390 ,0.00088682,0.00032035,-0.00015820,0.00158204,0.00008546,0.00008329,0. 00028047,0.00007214,0.00007271,-0.00013606,0.00045318,0.00018564,-0.00 030531,0.00022911,0.00016646,-0.00033994,-0.00244628,0.00117818,0.0017 5558,-0.00029574,-0.00005067,-0.00016475,-0.00054367,-0.00012884,-0.00 014981,0.00011652,0.00004764,-0.00009370,0.00313829,-0.00504976,0.0023 8586,-0.00008058,-0.00002134,0.00002237,-0.00004115,-0.00001948,0.0000 4938,0.00001959,0.00001050,-0.00003097,0.00002129,0.00000920,-0.000006 95,-0.00006128,-0.00002142,0.00003298,0.00005720,0.00001724,-0.0000255 2,0.00014291,0.00046702,-0.00030134,0.00014042,0.00011475,0.00042032,0 .00026447,-0.00126854,-0.00088422,0.00013868,-0.00009702,-0.00007583,0 .00004225,-0.00007208,-0.00000375,-0.00003547,0.00020911,0.00001251,-0 .07178714,0.44819313,0.00002707,0.00003923,-0.00004727,-0.00007503,-0. 00010349,-0.00011885,0.00002330,0.00001191,-0.00003454,0.02074030,-0.0 0675263,-0.03364258,0.00332904,-0.00138442,-0.00553864,-0.00004139,-0. 00013304,0.00017077,-0.00113195,0.00443668,-0.00339603,-0.00207966,0.0 0095421,0.00119905,-0.00000394,-0.00000115,0.00000155,-0.00534916,0.03 709060,-0.00764294,0.00359814,0.00241968,-0.00575723,-0.00062301,0.001 45284,-0.00071157,0.00008418,-0.00022107,0.00008685,0.00058601,-0.0009 5732,-0.00019906,0.00069561,0.00006336,0.00025193,0.00020633,0.0000733 2,0.00001434,-0.00019177,0.00005247,0.00076714,-0.00012417,-0.00002139 ,-0.00007622,-0.00004489,0.00002163,-0.00009685,0.00012949,0.00010812, -0.00022176,0.00012979,0.00006185,-0.00020049,-0.00006297,-0.00007375, 0.00001356,0.00002023,-0.00005009,0.00010268,0.00001144,0.00001065,-0. 00001304,0.00080956,-0.00175318,0.00181418,-0.00001507,0.00000124,0.00 000254,-0.00000175,-0.00001015,0.00000252,0.00000747,0.00000086,-0.000 00701,-0.00000335,0.00000717,0.00000085,-0.00000560,-0.00000314,0.0000 0797,0.00000614,0.00000015,-0.00000275,-0.00085428,0.00165538,-0.00044 287,-0.00034409,-0.00023551,-0.00082014,-0.00017688,0.00033843,0.00067 718,-0.00034744,0.00005206,0.00045260,0.00000913,0.00009204,0.00003293 ,-0.00015297,-0.00016554,0.00019577,-0.01803458,-0.03675536,0.05361669 ,-0.00000477,0.00000747,0.00002602,0.00036728,0.00051351,-0.00155820,- 0.00170062,-0.00063965,0.00087014,-0.00226913,0.00009244,-0.00151650,0 .00001555,0.00002545,-0.00011344,0.00005190,-0.00003242,0.00001903,-0. 00010210,0.00013309,0.00004962,-0.00007847,0.00005025,0.00002254,0.000 00503,0.00000146,-0.00000217,-0.00125034,0.00072406,0.00031545,-0.0001 6160,-0.00003344,0.00009424,0.00025873,-0.00034004,0.00030995,0.011647 61,0.00340180,-0.00666452,0.00003514,0.00000523,0.00000072,-0.00007353 ,0.00001789,-0.00012528,-0.00062663,-0.00106138,-0.00150068,-0.1656298 6,-0.06312796,0.12642638,-0.00000441,0.00000143,0.00002084,-0.00040556 ,0.00040229,-0.00065160,-0.01432439,-0.00980275,0.02046047,0.00004931, -0.00000651,-0.00001100,0.00002969,0.00000725,0.00001146,-0.00242900,- 0.00149371,-0.00259357,-0.00001400,-0.00000699,0.00001022,0.00001199,- 0.00003566,0.00003332,0.00000983,0.00000211,-0.00000221,0.00000461,0.0 0000135,-0.00000580,-0.00000253,-0.00000111,0.00000375,-0.00000220,-0. 00000032,0.00000094,0.00000732,0.00000227,-0.00000412,-0.00000706,-0.0 0000191,0.00000320,0.00006504,-0.00007772,0.00003862,0.00002217,0.0000 4065,0.00000136,0.00002258,0.00012288,0.00010913,-0.00005427,0.0000400 2,0.00000785,0.00001550,0.00000171,-0.00000686,0.00000231,-0.00003503, 0.00000405,-0.00087323,-0.00098524,-0.00069027,0.17623871,0.00001833,- 0.00000916,0.00001489,-0.00011001,-0.00007361,0.00020569,-0.00023229,- 0.00017128,0.00010856,-0.00078942,-0.00066921,-0.00128968,0.00003555,0 .00012039,-0.00000654,0.00001876,-0.00001302,0.00000034,0.00001148,0.0 0000344,0.00002492,-0.00003505,0.00000585,0.00001477,0.00000317,0.0000 0091,-0.00000136,0.00002518,-0.00362787,-0.00058946,0.00060268,0.00032 808,0.00035066,-0.00063467,-0.00004057,-0.00006362,-0.00290183,0.00306 111,0.00437247,0.00005542,0.00014170,0.00001014,-0.00002539,-0.0001671 3,-0.00000194,-0.00067387,0.00512444,0.00178393,-0.06249132,-0.0719717 9,0.07111380,0.00001283,0.00000200,0.00002340,0.00039784,-0.00119679,- 0.00045495,-0.00285303,0.00282214,0.00375655,0.00000709,-0.00002369,-0 .00000573,0.00003455,0.00000334,0.00000840,-0.00167064,0.00629157,0.00 083148,-0.00001081,-0.00000402,0.00000746,0.00003539,-0.00002806,-0.00 000943,0.00000813,0.00000214,-0.00000159,0.00000350,0.00000409,-0.0000 0281,-0.00000221,-0.00000124,0.00000285,-0.00000049,-0.00000160,0.0000 0010,0.00000442,0.00000227,-0.00000300,-0.00000457,-0.00000157,0.00000 187,0.00001641,-0.00000939,0.00000282,0.00004108,-0.00007897,-0.000148 99,-0.00000181,0.00000918,0.00000251,0.00003065,-0.00003279,-0.0000009 2,-0.00011549,-0.00010317,0.00001271,-0.00004225,-0.00001144,-0.000037 49,-0.00075152,-0.00012665,-0.00051181,0.07083730,0.06426282,0.0000125 5,-0.00000811,0.00001703,0.00077980,0.00075068,-0.00203276,-0.00080672 ,-0.00032704,0.00035674,0.00176215,-0.00047650,0.00284988,0.00006611,0 .00008627,-0.00018141,0.00004174,-0.00004241,0.00003942,-0.00001728,0. 00028024,0.00016938,-0.00012535,0.00000510,0.00007275,0.00000451,0.000 00132,-0.00000202,0.00278122,0.00023719,-0.00170011,0.00004867,0.00010 389,0.00003266,-0.00029840,-0.00002589,0.00005564,0.01722072,0.0096942 5,-0.01682937,-0.00002674,-0.00002317,-0.00000967,-0.00005130,0.000000 66,-0.00006389,-0.00336282,0.00129566,-0.00222144,0.12571004,0.0714093 0,-0.19964581,-0.00001349,-0.00001407,0.00001354,-0.00056257,-0.000438 16,-0.00028077,-0.00708799,-0.00298946,0.00947231,-0.00002551,0.000028 18,0.00000622,0.00003320,0.00000629,0.00002269,-0.00223168,0.00097184, 0.00104075,-0.00001248,-0.00000678,0.00000879,0.00012033,-0.00012130,0 .00002979,0.00000893,0.00000220,-0.00000253,0.00000450,0.00000235,-0.0 0000528,-0.00000208,-0.00000095,0.00000357,-0.00000181,-0.00000092,0.0 0000080,0.00000637,0.00000328,-0.00000336,-0.00000639,-0.00000224,0.00 000280,0.00005112,-0.00011196,0.00005489,-0.00002819,-0.00007358,-0.00 005973,-0.00001124,0.00008295,0.00011104,-0.00005674,0.00002207,0.0000 3342,0.00002942,0.00004475,-0.00000763,0.00001041,-0.00002337,0.000028 29,-0.00104300,-0.00098534,-0.00049035,-0.13365468,-0.07833227,0.20876 960,-0.00000534,0.00000009,-0.00001513,0.00266658,0.00132009,0.0014328 0,0.00137306,0.00096790,0.00145281,-0.00072538,-0.00032835,0.00032973, -0.00000718,-0.00004571,-0.00000715,-0.00001827,0.00000884,-0.00000732 ,0.00002325,-0.00001620,-0.00004839,0.00002794,-0.00004272,0.00001409, -0.00000347,-0.00000096,0.00000156,0.00076193,-0.00018925,0.00088149,- 0.00000582,-0.00010293,-0.00001227,-0.00003430,0.00013492,0.00004349,- 0.00431327,-0.00144365,-0.00257711,-0.00000825,0.00001414,-0.00002485, 0.00004293,0.00004718,0.00005167,-0.01251366,-0.00985180,0.02154748,-0 .00057715,0.00045264,-0.00094491,-0.00000544,-0.00000278,-0.00001910,- 0.16631564,-0.06627788,0.12522432,0.00001486,-0.00034105,-0.00294546,- 0.00004788,0.00004498,0.00003125,-0.00003086,-0.00000470,-0.00000915,0 .00970617,0.00352175,-0.00836293,0.00001112,0.00000675,-0.00000838,0.0 0001224,-0.00000522,-0.00001120,-0.00000794,-0.00000401,0.00000123,-0. 00000361,-0.00000253,0.00000414,0.00000203,0.00000227,-0.00000285,0.00 000158,0.00000102,-0.00000046,-0.00000505,-0.00000238,0.00000343,0.000 00504,0.00000139,-0.00000240,-0.00001254,0.00001888,-0.00000841,-0.000 01099,-0.00004147,-0.00004003,-0.00001077,-0.00003010,-0.00002000,0.00 000110,-0.00000137,0.00000156,-0.00000076,-0.00001846,-0.00000773,-0.0 0001157,0.00001823,0.00000925,-0.00000427,0.00014149,-0.00000050,0.000 01898,-0.00003494,0.00005306,0.16954155,0.00000127,0.00000439,-0.00000 264,0.00142428,-0.00368391,-0.00115447,0.00100903,-0.00357915,-0.00138 474,0.00005219,-0.00026667,-0.00001129,-0.00000700,-0.00001962,0.00000 399,-0.00000278,-0.00000282,-0.00000035,-0.00000281,0.00000604,-0.0000 1621,0.00000801,-0.00000350,0.00001189,-0.00000122,-0.00000038,0.00000 047,0.00003652,0.00049690,0.00024847,0.00000771,-0.00000935,-0.0000480 9,-0.00004290,0.00000082,0.00004757,-0.00148483,0.00414282,0.00034544, -0.00000198,-0.00001024,-0.00001635,0.00001465,0.00001221,0.00001613,- 0.00260346,0.00258048,0.00444695,0.00046110,-0.00111968,-0.00049539,-0 .00000345,0.00000305,-0.00000496,-0.06629474,-0.06711097,0.07563839,-0 .00025992,0.00416020,0.00154261,-0.00000814,-0.00000261,0.00000536,-0. 00001038,-0.00000429,-0.00000416,-0.00392977,0.00272905,0.00275685,0.0 0000372,0.00000133,-0.00000294,0.00001064,-0.00000157,-0.00000708,-0.0 0000270,-0.00000026,0.00000048,-0.00000168,0.00000093,0.00000142,0.000 00090,-0.00000009,-0.00000098,0.00000090,-0.00000075,-0.00000031,-0.00 000165,-0.00000085,0.00000091,0.00000178,0.00000064,-0.00000046,-0.000 00945,0.00000219,0.00001877,-0.00000043,-0.00000905,-0.00000789,0.0000 0463,0.00000947,-0.00000317,-0.00000030,-0.00000102,0.00000211,-0.0000 0092,-0.00000085,-0.00000724,-0.00000157,0.00000638,0.00000355,-0.0000 5444,0.00000663,0.00000453,-0.00004079,0.00007994,0.00002861,0.0719344 4,0.06131746,-0.00000045,-0.00000053,-0.00000290,0.00095302,-0.0012449 3,0.00124230,0.00125162,-0.00142353,0.00226506,-0.00016095,-0.00015722 ,0.00009849,-0.00000118,-0.00001600,0.00000692,0.00000058,-0.00000128, -0.00000090,0.00000358,-0.00000384,-0.00000859,0.00000573,-0.00000242, 0.00000340,-0.00000059,-0.00000017,0.00000022,-0.00008942,0.00002267,0 .00035602,0.00003704,-0.00000199,-0.00001186,0.00001955,0.00003535,0.0 0001055,-0.00240115,0.00049632,0.00063175,-0.00000220,-0.00000405,-0.0 0000781,0.00001682,0.00000122,0.00000680,-0.00580958,-0.00224327,0.007 53261,-0.00102478,-0.00054427,-0.00028709,-0.00000108,0.00000214,-0.00 000212,0.12555625,0.07572820,-0.20041554,-0.00307572,0.00148264,-0.003 71340,-0.00000451,-0.00000168,0.00000244,-0.00000507,-0.00000103,-0.00 000268,0.01937286,0.00944884,-0.01340456,0.00000195,0.00000141,-0.0000 0143,0.00000321,0.00000111,-0.00000342,-0.00000149,-0.00000029,0.00000 029,-0.00000064,-0.00000075,0.00000075,0.00000049,0.00000011,-0.000000 58,0.00000043,0.00000026,-0.00000022,-0.00000075,-0.00000079,0.0000005 0,0.00000088,0.00000041,-0.00000027,-0.00001346,0.00000426,0.00000624, 0.00000138,0.00000187,-0.00000146,-0.00000725,-0.00001173,-0.00000144, 0.00000185,-0.00000029,0.00000244,-0.00000160,-0.00000069,-0.00000133, -0.00000166,0.00000384,0.00000200,-0.00002139,0.00001985,-0.00000339,0 .00007639,0.00004079,0.00002800,-0.13552275,-0.08208033,0.20623372,-0. 00000130,0.00000093,-0.00001531,0.00018433,0.00025602,-0.00019253,0.00 228968,0.00175228,-0.00073015,-0.00005923,-0.00016312,0.00018932,0.000 00811,-0.00004669,-0.00000255,-0.00002373,0.00000682,-0.00000715,0.000 02342,-0.00000329,-0.00005632,0.00003321,-0.00006023,0.00002881,-0.000 00495,-0.00000146,0.00000224,0.00059753,0.00037790,-0.00124895,-0.0001 3878,-0.00016223,-0.00005127,-0.00036022,0.00011000,0.00003725,-0.0042 8135,-0.00235960,-0.00086684,-0.00001443,0.00001648,-0.00002588,0.0000 4222,0.00008544,0.00007953,-0.00148975,-0.00038634,0.00063932,-0.00550 852,0.00545470,-0.02792259,-0.00001334,-0.00000227,-0.00002638,-0.0020 1743,-0.00236725,0.00250860,-0.08725416,0.01056617,-0.08989806,-0.0000 6623,0.00006403,0.00003862,-0.00004207,-0.00000890,-0.00001012,0.00903 124,-0.00375207,0.01859183,0.00001690,0.00000576,-0.00001279,0.0000180 4,-0.00001480,-0.00001370,-0.00001126,-0.00000312,0.00000244,-0.000005 42,-0.00000302,0.00000580,0.00000304,0.00000194,-0.00000411,0.00000228 ,0.00000126,-0.00000046,-0.00000754,-0.00000265,0.00000470,0.00000718, 0.00000194,-0.00000323,0.00000179,-0.00000768,0.00000126,-0.00002493,- 0.00011336,-0.00007957,0.00001080,0.00000584,0.00001454,-0.00000109,0. 00000054,0.00000491,0.00000439,-0.00002332,-0.00000524,-0.00001352,0.0 0002135,0.00001048,0.00002226,0.00009702,-0.00000347,0.00113646,0.0011 8320,0.00068262,0.00047010,-0.00020214,0.00084574,0.08743972,-0.000000 17,0.00000131,-0.00001096,0.00022776,-0.00054864,-0.00014922,0.0016261 8,-0.00323229,-0.00161638,-0.00001665,0.00002780,0.00004374,0.00001609 ,-0.00002200,-0.00000525,-0.00001984,-0.00000224,-0.00000337,-0.000000 38,0.00000086,-0.00000213,0.00000140,-0.00000055,0.00000680,-0.0000012 5,-0.00000043,0.00000049,0.00004181,0.00036934,-0.00019687,-0.00013621 ,-0.00000534,-0.00004497,0.00003944,0.00005146,0.00002664,-0.00245869, 0.00566321,0.00106017,0.00001281,0.00001075,0.00000323,0.00000164,0.00 003011,0.00003351,-0.00037108,-0.00063561,-0.00018091,-0.00193473,0.00 359567,-0.00598275,-0.00000286,-0.00000335,-0.00000158,-0.00247598,0.0 0370223,0.00213739,0.01038581,-0.04343217,0.04949741,-0.00001273,-0.00 000313,0.00000236,-0.00000996,0.00000151,-0.00000325,0.00396304,0.0026 3095,0.00994546,0.00000360,0.00000064,-0.00000377,-0.00000016,-0.00000 663,-0.00000910,-0.00000259,-0.00000200,0.00000031,-0.00000146,-0.0000 0101,0.00000115,0.00000043,0.00000116,-0.00000073,0.00000064,0.0000011 4,-0.00000009,-0.00000181,-0.00000084,0.00000106,0.00000180,0.00000045 ,-0.00000070,-0.00000557,-0.00001660,0.00000410,0.00000913,0.00000916, 0.00000376,-0.00000459,-0.00000909,-0.00001175,0.00000094,0.00000169,0 .00000358,-0.00001383,0.00000175,-0.00000519,-0.00000428,0.00000219,-0 .00000112,0.00001678,0.00001978,0.00003229,0.00128532,-0.00391860,-0.0 0107220,0.00015737,0.00026890,0.00045117,-0.01031875,0.03545027,-0.000 00161,0.00000198,-0.00000829,-0.00011761,-0.00014159,-0.00022203,-0.00 029315,-0.00150994,0.00136300,-0.00013461,-0.00005544,0.00001472,-0.00 000291,-0.00002790,-0.00000312,-0.00001830,0.00000502,-0.00000533,0.00 001236,-0.00000483,-0.00002727,0.00001472,-0.00002446,0.00001160,-0.00 000266,-0.00000077,0.00000117,0.00034604,0.00018294,-0.00009546,-0.000 07753,-0.00006225,-0.00002749,-0.00007766,0.00006511,0.00002799,-0.000 73387,0.00102268,0.00199964,-0.00000473,0.00001306,-0.00001237,0.00002 284,0.00003276,0.00004359,0.00084451,-0.00011836,0.00062735,-0.0001346 9,0.00086786,-0.00091522,-0.00000542,-0.00000095,-0.00001212,0.0028544 6,0.00227176,-0.00109051,-0.08890398,0.04979068,-0.30262918,-0.0000299 1,0.00003070,0.00002008,-0.00002059,-0.00000359,-0.00000570,-0.0107484 1,0.00270822,-0.01576260,0.00000795,0.00000338,-0.00000631,0.00000290, -0.00000513,-0.00000950,-0.00000575,-0.00000204,0.00000112,-0.00000282 ,-0.00000145,0.00000304,0.00000147,0.00000123,-0.00000199,0.00000120,0 .00000082,-0.00000026,-0.00000385,-0.00000201,0.00000233,0.00000377,0. 00000121,-0.00000167,0.00000219,-0.00001000,0.00000289,0.00000013,-0.0 0002668,-0.00002026,0.00000731,-0.00000211,0.00000028,-0.00000074,0.00 000057,0.00000390,-0.00000202,-0.00001488,-0.00000783,-0.00000957,0.00 000961,0.00000271,0.00002828,0.00006193,0.00001129,0.00018226,-0.00123 065,0.00030173,-0.00048659,0.00013091,-0.00055889,0.09748720,-0.053953 75,0.31698227,0.00000039,0.00000061,-0.00000028,-0.00000946,0.00002130 ,-0.00002123,-0.00001249,-0.00000479,-0.00000472,0.00003285,0.00009319 ,-0.00031431,-0.00666571,-0.01070527,0.01756913,0.00000322,-0.00000681 ,-0.00000116,0.00074050,0.00397931,0.00341240,0.00563672,0.00129758,-0 .01219279,0.00000132,0.00000037,-0.00000054,0.00015615,0.00027934,0.00 015151,-0.00000366,0.00001635,-0.00001710,-0.00032155,-0.00158804,-0.0 0020172,-0.00000566,0.00001726,-0.00000268,0.00000666,-0.00000045,0.00 000643,-0.00000859,0.00000996,-0.00000140,0.00001944,-0.00001035,0.000 00876,-0.00000152,0.00000002,0.00000661,0.00000595,-0.00001645,0.00000 071,0.00000691,0.00000539,0.00000560,-0.00000672,-0.00000776,-0.000007 31,-0.09082057,-0.03221589,0.10667959,0.00000211,0.00000443,0.00000270 ,0.00000475,0.00000608,-0.00000658,-0.00000378,-0.00000178,0.00000217, 0.00252213,0.00481308,0.00074917,0.00000166,0.00000329,0.00000011,0.00 000173,0.00000386,-0.00000134,-0.00000030,-0.00000145,0.00000052,-0.00 000080,-0.00000187,-0.00000006,0.00000159,0.00000273,-0.00000053,-0.00 000182,-0.00000099,0.00000071,-0.00000102,0.00000760,-0.00000015,-0.00 002377,0.00006397,0.00008182,-0.00008661,0.00028513,-0.00007370,0.0000 0026,-0.00000080,-0.00000274,-0.00000009,-0.00000050,-0.00000127,-0.00 000084,-0.00000372,-0.00000226,0.00011530,-0.00031905,0.00001323,-0.00 000084,-0.00000460,-0.00000368,0.00000050,-0.00000141,-0.00000077,-0.0 0000174,0.00000054,-0.00000037,0.08780553,0.00000389,-0.00000005,0.000 00046,0.00003692,0.00009455,0.00005320,0.00001763,0.00000201,0.0000048 8,-0.00001947,-0.00007842,0.00006303,0.00626965,0.00847733,-0.01671695 ,-0.00000167,0.00000471,-0.00000013,0.00474152,0.00024648,-0.00094251, -0.01272030,-0.00645728,0.02025064,-0.00000112,-0.00000038,0.00000051, 0.00007080,0.00003019,-0.00010260,0.00000361,-0.00001120,-0.00000374,- 0.00083500,0.00061197,-0.00091858,-0.00000979,0.00000863,0.00003432,-0 .00000254,-0.00000034,-0.00000079,0.00000569,0.00000038,0.00000539,-0. 00006206,-0.00008354,-0.00014689,-0.00001331,0.00000544,-0.00001630,0. 00000053,-0.00000303,-0.00000090,0.00000132,0.00000236,0.00000493,0.00 001813,0.00000154,0.00000369,-0.03437182,-0.09048245,0.09910870,-0.000 00397,-0.00000261,-0.00000077,-0.00001997,-0.00000357,0.00000199,0.000 00275,0.00000341,-0.00000205,0.00374837,-0.00310931,0.00395955,-0.0000 0191,-0.00000049,0.00000032,-0.00000081,-0.00000314,0.00000070,0.00000 058,0.00000039,-0.00000080,0.00000049,0.00000148,-0.00000002,-0.000001 61,-0.00000169,0.00000098,0.00000163,0.00000063,-0.00000066,0.00000327 ,-0.00000714,0.00000224,-0.00009596,0.00000109,0.00019468,-0.00004680, 0.00000389,0.00006811,0.00000013,0.00000084,0.00000208,0.00000062,-0.0 0000124,-0.00000036,-0.00000147,0.00000195,0.00000197,0.00001448,0.000 12857,0.00001892,0.00000081,-0.00000073,0.00000397,0.00000108,0.000000 72,0.00000052,0.00000164,0.00000013,0.00000068,0.03391023,0.09009482,0 .00000539,-0.00000225,0.00000202,-0.00002053,-0.00006050,0.00014140,0. 00004476,0.00000767,0.00001079,-0.00003056,-0.00006139,0.00007909,0.00 143301,0.00579816,-0.00802689,-0.00000074,0.00000487,-0.00000187,0.002 43353,0.00031645,0.00244467,0.00073062,0.00171138,-0.00528830,-0.00000 133,-0.00000040,0.00000057,0.00013761,-0.00007694,-0.00011841,0.000010 81,-0.00002629,-0.00000825,-0.00064262,-0.00012217,-0.00048647,0.00001 330,0.00005407,0.00003389,-0.00000562,0.00000008,-0.00000251,0.0000042 3,0.00000573,0.00001192,-0.00009174,-0.00013279,-0.00018046,-0.0000384 1,0.00001396,-0.00004139,0.00000071,-0.00000819,-0.00000450,-0.0000302 9,0.00001027,0.00000160,0.00004178,-0.00000119,-0.00000048,0.10911382, 0.09635291,-0.26510857,-0.00000698,-0.00000025,-0.00000126,-0.00004952 ,-0.00001094,0.00001252,0.00000434,0.00000215,-0.00000284,0.00188144,0 .00242724,0.00177087,-0.00000291,0.00000033,0.00000071,-0.00000145,0.0 0000055,0.00000177,0.00000103,-0.00000026,-0.00000124,0.00000077,-0.00 000073,-0.00000040,-0.00000224,0.00000069,0.00000154,0.00000200,0.0000 0029,-0.00000092,0.00000277,-0.00000905,0.00000081,-0.00004914,-0.0000 3740,0.00020405,0.00028050,-0.00038931,0.00026949,-0.00000049,0.000001 20,0.00000241,-0.00000031,-0.00000308,-0.00000251,-0.00000373,0.000002 22,0.00000175,0.00000995,0.00010086,0.00005670,0.00000060,-0.00000300, 0.00000593,0.00000274,-0.00000571,-0.00000035,0.00000314,0.00000024,0. 00000225,-0.11558553,-0.10599765,0.27410663,-0.01065883,0.00222777,-0. 01560859,-0.00002787,0.00000744,0.00001200,-0.00003486,-0.00000586,-0. 00000789,0.00003851,0.00010490,-0.00006582,-0.00002409,0.00003511,-0.0 0000359,0.00193628,-0.00153841,0.00237581,-0.00001274,0.00000400,0.000 02207,-0.00001357,0.00002777,-0.00001389,0.00000032,0.00000487,0.00000 204,0.00002460,-0.00023492,-0.00000543,0.00032496,-0.00018413,-0.00128 233,0.00002660,-0.00003401,-0.00000344,0.00001483,0.00004921,-0.000001 95,-0.00042340,0.00018275,-0.00007139,-0.00477725,-0.00176201,0.002434 50,0.00003023,0.00000198,-0.00001066,-0.00000770,-0.00000582,0.0000164 7,0.00930418,0.00057194,0.00523894,-0.00000790,-0.00000295,-0.00000226 ,-0.00001484,-0.00000645,-0.00000061,0.00002994,-0.00002048,-0.0000169 3,-0.17098517,0.00805628,-0.15345824,0.00002621,0.00000569,0.00000042, -0.00043550,0.00065415,-0.00078247,-0.00001008,0.00001122,0.00000400,- 0.00065882,-0.00041634,0.00073933,0.00009004,0.00003611,-0.00005339,0. 00001706,0.00011067,-0.00007812,-0.00003763,-0.00004014,-0.00008906,-0 .00001063,-0.00001008,0.00004636,0.00001267,-0.00001519,-0.00001636,0. 00022158,0.00014738,-0.00007420,-0.00002117,-0.00000961,0.00001687,0.0 0002595,-0.00001299,-0.00000824,0.00002203,-0.00000390,-0.00003899,-0. 00000610,-0.00011096,-0.00011805,0.00001948,-0.00001270,0.00001842,0.0 0000956,-0.00001964,-0.00000975,0.00000257,0.00000198,0.00000232,-0.00 000291,-0.00000101,-0.00000074,-0.00000383,-0.00000073,-0.00000208,0.0 0000014,-0.00000076,-0.00000116,0.17740292,-0.00338295,-0.00182015,-0. 00568222,-0.00000693,0.00000901,0.00003896,-0.00003916,-0.00000620,-0. 00000811,-0.00004328,0.00006617,-0.00000466,0.00002674,0.00001899,0.00 001508,-0.00060513,0.00612408,0.00309960,-0.00000392,0.00000702,0.0000 0693,-0.00000705,0.00000625,-0.00000140,0.00001125,-0.00002194,-0.0000 0187,-0.00041274,-0.00022655,-0.00031808,-0.00049506,0.00217502,0.0003 5898,-0.00005916,-0.00007960,-0.00004046,-0.00000826,0.00014647,-0.000 00826,0.00057552,0.00001547,0.00017281,-0.00250063,-0.00007159,0.00111 717,0.00001563,-0.00000519,-0.00005356,-0.00003286,-0.00001591,0.00000 882,0.00657482,0.00070338,0.00227261,-0.00001082,-0.00000121,-0.000002 07,-0.00001242,-0.00001078,-0.00000537,0.00000876,-0.00000703,-0.00000 494,0.00769681,-0.02702415,0.02204710,0.00002645,0.00000310,0.00000393 ,0.00038544,-0.00264094,-0.00081907,-0.00000151,-0.00000054,0.00000218 ,-0.00016587,-0.00005657,0.00050620,0.00010335,0.00002608,-0.00012290, 0.00015388,-0.00032537,-0.00031604,-0.00015342,0.00016598,-0.00004360, 0.00003764,0.00003698,0.00010985,-0.00001608,0.00008836,-0.00000946,0. 00008590,-0.00004390,-0.00008437,0.00001778,0.00002566,-0.00000887,-0. 00000305,0.00000359,0.00000302,0.00000756,-0.00002490,-0.00006874,0.00 001901,0.00013025,0.00012045,0.00000091,-0.00001435,-0.00002169,0.0000 1670,-0.00002739,-0.00001599,-0.00000051,0.00001206,0.00000377,-0.0000 0333,-0.00000211,-0.00000089,-0.00000450,-0.00000206,-0.00000239,0.000 00075,0.00000027,-0.00000033,-0.00682140,0.02244621,0.00643859,-0.0010 7833,0.00713835,0.00000646,-0.00000124,-0.00000231,0.00000951,0.000001 56,0.00000207,-0.00012999,-0.00000387,0.00001889,0.00001430,-0.0000110 1,0.00000231,-0.00137752,0.00237051,-0.00407909,0.00000360,0.00000489, -0.00000452,0.00000300,-0.00000907,0.00000623,-0.00008250,-0.00003145, 0.00002272,0.00003992,0.00010454,-0.00007168,-0.00036265,0.00024961,0. 00113293,-0.00002543,0.00000502,-0.00000116,-0.00000530,-0.00001963,0. 00000054,0.00032290,-0.00006334,0.00007872,0.00498730,0.00167703,-0.00 197923,-0.00000956,-0.00000226,0.00000071,-0.00000129,-0.00000137,-0.0 0000699,-0.01799187,-0.00200654,-0.00668051,0.00000056,0.00000207,0.00 000138,0.00000338,0.00000362,0.00000124,-0.00001042,0.00000645,0.00000 569,-0.15170834,0.02188662,-0.23524557,-0.00000707,-0.00000237,0.00000 075,-0.00037615,-0.00088917,0.00027478,0.00000353,-0.00000623,-0.00000 084,-0.00029317,-0.00000362,-0.00048519,0.00011984,0.00001997,-0.00008 670,0.00020977,-0.00013648,0.00029746,-0.00006533,0.00002736,0.0000364 1,-0.00012843,-0.00002584,0.00011066,0.00010145,0.00005458,0.00001385, -0.00014827,-0.00007727,-0.00000322,0.00001846,-0.00000574,-0.00001447 ,-0.00001299,0.00000765,0.00000507,-0.00000992,0.00000224,0.00005146,- 0.00000428,0.00007352,0.00010461,-0.00000936,0.00000328,-0.00001496,-0 .00000079,-0.00000923,0.00001124,0.00000011,0.00000124,0.00000169,0.00 000058,0.00000038,0.00000022,0.00000107,-0.00000010,0.00000044,-0.0000 0040,0.00000022,0.00000027,0.15975402,-0.02244197,0.23891389,0.0000058 3,-0.00000858,0.00000410,0.00002524,0.00000877,0.00001261,0.00001394,0 .00000287,0.00000312,0.00005459,-0.00002570,0.00003328,0.00093818,0.00 624226,0.00207098,-0.00000909,0.00000555,-0.00000137,0.00010182,0.0122 6275,-0.01649947,0.00059569,-0.01652635,0.01149556,-0.00000105,-0.0000 0048,0.00000050,-0.00001059,0.00007620,-0.00019297,-0.00000065,0.00000 241,0.00006003,0.00139360,0.00040977,-0.00055521,-0.00002314,0.0000087 3,0.00001272,-0.00001490,0.00001229,-0.00001435,0.00002085,-0.00000496 ,0.00001243,-0.00001475,-0.00000943,-0.00002399,0.00000340,0.00000298, -0.00001019,0.00000418,-0.00000608,0.00000137,-0.00000236,0.00000103,- 0.00000249,0.00001165,0.00000038,0.00000242,-0.00003598,0.00221388,0.0 0586844,-0.00000498,0.00000284,-0.00000429,-0.00001391,-0.00000391,0.0 0000652,0.00000454,-0.00000059,-0.00000352,-0.04545193,0.00891677,0.00 713310,-0.00000310,0.00000251,0.00000106,-0.00000166,0.00000060,0.0000 0101,0.00000088,-0.00000140,-0.00000102,0.00000124,-0.00000101,-0.0000 0015,-0.00000210,0.00000060,0.00000112,0.00000160,0.00000058,-0.000000 73,0.00000312,-0.00001325,0.00000229,-0.00000734,-0.00016335,0.0001476 9,-0.00019947,0.00035583,-0.00005729,-0.00000086,0.00000346,0.00000403 ,0.00000110,-0.00000096,0.,-0.00000152,0.00000732,0.00000739,-0.000118 86,0.00004550,-0.00005814,-0.00000171,0.00000210,0.00000220,0.00000060 ,-0.00000020,-0.00000032,0.00000129,0.00000104,0.00000118,0.00091232,- 0.00064527,0.00040602,-0.00000108,-0.00000045,0.00000048,0.04182515,-0 .00000118,0.00000182,-0.00000179,-0.00002770,-0.00002272,0.00000770,-0 .00003785,-0.00000664,-0.00000861,0.00004832,-0.00015600,-0.00010701,0 .00534110,-0.00099716,0.00048039,0.00000165,-0.00000922,0.00000259,-0. 00337298,-0.01467323,0.01436937,-0.00189163,0.00473170,-0.00414991,0.0 0000288,0.00000081,-0.00000124,0.00004717,0.00025023,0.00002164,-0.000 02552,0.00000197,-0.00001372,-0.00042581,0.00037292,0.00129244,0.00002 316,-0.00001777,-0.00000667,0.00001551,-0.00001116,0.00001842,-0.00002 638,0.00000109,-0.00002802,0.00003232,0.00000952,-0.00002857,-0.000005 43,-0.00001726,0.00001432,0.00000695,-0.00000108,0.00001066,-0.0000183 1,0.00000255,-0.00000291,-0.00001268,0.00000373,0.00000198,0.00272338, 0.00220058,-0.00001134,0.00001409,-0.00000178,0.00000261,0.00002588,0. 00000131,0.00000900,-0.00000967,-0.00000333,0.00000585,0.01058924,-0.2 1230778,0.15250401,0.00000538,0.00000318,-0.00000085,0.00000314,0.0000 0237,-0.00000305,-0.00000160,-0.00000177,0.00000185,-0.00000167,-0.000 00109,0.00000043,0.00000420,0.00000291,-0.00000224,-0.00000413,-0.0000 0140,0.00000160,0.00000555,-0.00000104,0.00000447,-0.00001888,-0.00007 899,0.00006808,0.00025284,-0.00035182,0.00001271,-0.00000227,0.0000007 9,-0.00000103,-0.00000256,0.00000196,-0.00000028,0.00000205,-0.0000108 4,-0.00000795,-0.00014773,0.00017782,0.00014935,0.00000533,0.00000384, 0.00001058,-0.00000384,-0.00000125,-0.00000119,-0.00000488,0.00000040, -0.00000197,0.00006809,0.00052184,0.00013783,0.00000210,0.00000088,-0. 00000062,-0.01317741,0.22037973,0.00000131,-0.00000029,-0.00000105,-0. 00000293,-0.00000891,0.00000887,-0.00000269,-0.00000086,-0.00000060,0. 00004343,0.00002767,-0.00002891,0.00312619,-0.00104109,0.00382801,-0.0 0000499,0.00000124,-0.00000105,-0.00213318,-0.00550600,0.00415871,-0.0 0213375,0.01511846,-0.01356547,0.00000031,0.00000004,-0.00000007,-0.00 004347,0.00015634,-0.00006044,-0.00000547,0.00000729,0.00003028,0.0001 2806,0.00020264,0.00086001,0.00000304,0.00000106,0.00000228,-0.0000042 2,0.00000573,-0.00000383,0.00000187,-0.00000015,0.00000210,0.00000005, -0.00000588,-0.00002016,-0.00000381,-0.00000799,-0.00000557,0.00000583 ,-0.00000316,0.00000314,-0.00000654,-0.00000020,-0.00000320,0.00000293 ,-0.00000028,0.00000134,0.00535185,0.00070001,-0.00170191,0.00000059,- 0.00000198,-0.00000107,-0.00000068,0.00000077,0.00000576,-0.00000112,- 0.00000080,0.00000025,0.00583879,0.15425440,-0.18511264,0.00000025,0.0 0000207,0.00000028,-0.00000003,0.00000164,-0.00000045,-0.00000005,-0.0 0000112,0.00000004,-0.00000006,-0.00000111,0.00000007,0.00000030,0.000 00134,-0.00000014,-0.00000044,-0.00000022,0.00000004,0.00000387,-0.000 00141,0.00000190,-0.00002810,-0.00004934,0.00008832,0.00006929,-0.0001 6338,0.00007812,-0.00000040,0.00000058,0.00000057,-0.00000027,-0.00000 019,0.00000037,0.00000014,0.00000137,0.00000178,-0.00009198,-0.0000075 0,-0.00002595,0.00000010,0.00000255,0.00000456,-0.00000053,-0.00000066 ,-0.00000025,-0.00000111,0.00000144,0.00000083,-0.00024666,0.00106536, 0.00011434,0.00000023,0.00000025,-0.00000017,-0.00986599,-0.16474952,0 .19134103,-0.00002961,0.00005618,0.00019009,0.00000727,-0.00000175,-0. 00000604,0.00001426,0.00000245,0.00000310,0.00001276,-0.00003408,0.000 02356,0.00000969,-0.00001290,-0.00000175,0.00030384,0.00010698,0.00011 178,0.00000431,-0.00000213,-0.00000897,0.00000509,-0.00001208,0.000005 29,-0.00052298,-0.00006429,-0.00007802,0.00000826,0.00005612,-0.000008 32,-0.00003834,-0.00003524,0.00001949,-0.00001022,0.00001296,0.0000048 6,-0.00000450,-0.00002458,0.00000442,0.00005048,-0.00002302,-0.0000065 2,0.00011518,-0.00000708,0.00014919,-0.00000797,-0.00000149,0.00000847 ,0.00000726,0.00000113,-0.00000626,0.00053827,0.00083790,0.00009337,0. 00000318,0.00000151,0.00000060,0.00000433,0.00000370,0.00000131,-0.000 01074,0.00000895,0.00000725,-0.00102581,-0.00028150,-0.00024096,-0.000 01029,-0.00000247,-0.00000081,0.00663632,0.00423775,-0.02484860,0.0000 0443,-0.00000341,-0.00000232,-0.05849371,-0.00713607,0.01609346,-0.003 82553,-0.00217978,-0.00262783,0.00086416,-0.00478907,0.02923607,-0.000 96591,0.00007039,-0.00011534,-0.00374987,-0.00295392,0.00142604,0.0003 0215,-0.00025889,0.00135252,0.00000238,-0.00000286,0.00000445,0.000001 44,0.00001469,0.00000287,-0.00000243,0.00000263,0.00000194,-0.00000104 ,0.00000159,0.00000042,0.00000578,0.00001382,0.00002074,-0.00000320,-0 .00000016,-0.00000437,-0.00000084,0.00001201,0.00000072,-0.00000136,-0 .00000105,-0.00000135,0.00000109,0.00000038,0.00000017,0.00000171,0.00 000035,0.00000084,-0.00000020,0.00000034,0.00000050,-0.00141569,-0.001 02342,0.00075404,0.00000047,-0.00000082,-0.00000005,0.06006336,0.00011 317,-0.00018588,-0.00006144,0.00000205,-0.00000067,-0.00000046,0.00000 317,0.00000041,0.00000072,0.00000669,-0.00001011,0.00000562,0.00000368 ,-0.00000517,0.00000011,0.00033862,-0.00004608,0.00001347,0.00000148,- 0.00000088,-0.00000243,0.00000160,-0.00000389,0.00000149,-0.00010670,- 0.00025053,-0.00004072,-0.00001585,0.00001293,-0.00001152,-0.00001993, 0.00007641,0.00002608,-0.00000335,0.00000464,-0.00000132,-0.00000082,- 0.00000164,0.00000143,0.00002385,-0.00001004,0.00000191,-0.00004323,-0 .00005276,0.00009346,-0.00000391,-0.00000079,0.00000043,0.00000053,0.0 0000017,-0.00000151,0.00037843,-0.00300670,-0.00015579,-0.00000007,0.0 0000043,0.00000019,0.00000132,-0.00000005,-0.00000028,-0.00000286,0.00 000312,0.00000262,-0.00051643,0.00007367,-0.00020055,-0.00000204,-0.00 000023,-0.00000049,0.00078509,0.00401082,-0.00375189,0.00000167,-0.000 00174,-0.00000085,-0.00740770,-0.04483597,0.04308004,-0.00211818,0.006 05598,0.00039871,-0.00067479,0.00244945,0.00887288,0.00017845,-0.00112 538,-0.00024609,-0.00302728,0.00669988,0.00110900,-0.00005099,0.000567 24,0.00046380,0.00000153,0.00000114,0.00000288,0.00000256,0.00000177,- 0.00000084,-0.00000238,0.00000048,0.00000101,-0.00000438,0.00000168,-0 .00000096,0.00000186,0.00000646,0.00000960,-0.00000068,0.00000023,-0.0 0000138,0.00000025,0.00000367,0.00000091,-0.00000022,0.00000012,-0.000 00021,0.00000039,0.00000010,0.00000002,0.00000037,0.00000025,0.0000002 4,-0.00000059,0.00000023,-0.00000004,-0.00100157,0.00034060,0.00037446 ,0.,-0.00000021,-0.00000008,0.01162738,0.03417211,-0.00016565,-0.00010 579,0.00024815,-0.00000051,-0.00000011,-0.00000015,0.00000016,0.,0.000 00013,-0.00000443,0.00000079,-0.00000034,-0.00000094,-0.00000029,-0.00 000102,-0.00028565,-0.00003882,0.00008562,-0.00000010,0.00000045,0.000 00081,-0.00000017,0.00000035,-0.00000020,0.00024762,0.00004794,-0.0000 8487,0.00001199,0.00000440,0.00000191,-0.00002942,-0.00002709,0.000043 51,0.00000013,0.00000070,0.00000128,0.00000010,-0.00000243,0.00000059, 0.00000875,0.00000062,0.00000198,0.00018597,0.00003688,0.00004663,-0.0 0000034,0.00000035,0.00000071,0.00000029,0.00000100,0.00000005,0.00130 514,-0.00008145,-0.00027279,-0.00000017,0.00000008,-0.00000008,0.00000 019,-0.00000050,-0.00000027,0.00000028,-0.00000034,-0.00000017,0.00034 736,0.00026610,-0.00018340,-0.00000013,-0.00000009,-0.00000032,0.00315 646,0.00302483,-0.01330743,0.00000039,0.00000033,0.00000029,0.01696666 ,0.04359909,-0.33194102,-0.00339471,0.00007118,0.00004645,-0.00091499, 0.00149869,-0.00819954,-0.00031107,-0.00030597,0.00041564,0.00163183,0 .00116826,0.00165560,-0.00026354,0.00003726,-0.00028861,-0.00001055,0. 00000055,-0.00000766,0.00000046,-0.00000184,-0.00000137,0.00000014,-0. 00000042,0.00000014,-0.00000140,-0.00000064,0.00000086,-0.00000052,0.0 0000121,0.00000194,-0.00000013,0.00000039,-0.00000040,-0.00000099,-0.0 0000085,-0.00000040,0.00000014,-0.00000034,0.00000007,0.,0.,-0.0000000 3,0.00000002,0.00000011,0.00000007,-0.00000006,0.00000008,-0.00000003, 0.00116681,0.00025285,0.00036913,-0.00000013,0.00000002,-0.00000006,-0 .02019168,-0.04889752,0.35139846,-0.00008479,-0.00007238,-0.00004553,0 .00000428,-0.00000125,-0.00000475,0.00000949,0.00000143,0.00000198,0.0 0004732,-0.00003002,0.00001696,0.00000541,-0.00000953,0.00000030,-0.00 142143,-0.00043204,0.00208490,0.00000438,-0.00000419,-0.00000733,0.000 00371,-0.00000744,0.00000235,-0.00022381,-0.00003513,0.00027987,-0.000 01636,0.00002614,0.00000258,-0.00001985,-0.00000019,0.00000933,-0.0000 0674,0.00000757,0.00000392,-0.00000062,-0.00001043,-0.00000118,0.00002 570,-0.00001376,-0.00000336,-0.00010113,-0.00002405,0.00007154,-0.0000 0438,-0.00000146,0.00000889,0.00000556,-0.00000197,-0.00000524,-0.0012 6778,0.00055803,0.00001645,0.00000332,0.00000128,-0.00000077,0.0000028 6,0.00000355,0.00000115,-0.00000657,0.00000644,0.00000497,0.00012998,0 .00009699,-0.00035201,-0.00000765,-0.00000233,-0.00000133,0.00650552,0 .00040455,0.00182449,0.00000205,-0.00000114,-0.00000250,0.00101474,-0. 00142190,0.00120870,-0.23616691,-0.02833560,-0.13792415,0.00012942,0.0 0023170,0.00055956,-0.01683490,-0.00260775,-0.01624391,-0.00189395,-0. 00261314,0.00263649,-0.00061108,-0.00019675,-0.00082728,0.00000916,0.0 0000483,0.00000582,0.00000309,0.00000619,0.00000146,-0.00000020,0.0000 0019,0.00000020,-0.00000055,0.00000224,-0.00000756,0.00000655,0.000007 59,0.00000688,-0.00000174,0.00000278,-0.00000263,0.00000301,0.00001326 ,0.00000009,-0.00000197,-0.00000090,-0.00000192,0.00000082,0.00000034, 0.00000017,0.00000081,0.00000071,0.00000064,-0.00000073,-0.00000010,0. 00000032,-0.00000449,0.00003707,-0.00002298,0.00000017,-0.00000035,0.0 0000003,0.00025555,0.00000766,0.00030727,0.24970008,-0.00000923,0.0002 1774,-0.00007166,0.00000169,-0.00000057,-0.00000095,0.00000288,0.00000 012,0.00000092,0.00001255,-0.00001227,0.00001077,0.00000457,0.00000040 ,-0.00000041,0.00006167,-0.00016169,0.00039157,-0.00000241,-0.00000035 ,-0.00000157,0.00000004,-0.00000413,0.00000258,-0.00001468,-0.00025594 ,0.00007309,-0.00001460,0.00001396,-0.00001053,-0.00001591,0.00004636, 0.00000449,0.00000268,0.00000209,-0.00000663,0.00000359,-0.00000187,-0 .00000149,0.00001776,-0.00000075,0.00000831,-0.00013333,-0.00027800,0. 00004207,-0.00000400,-0.00000110,0.00000008,-0.00000118,0.00000211,0.0 0000157,0.00086546,-0.00303847,-0.00053813,0.00000009,0.00000067,0.000 00145,-0.00000100,0.00000004,-0.00000093,-0.00000290,0.00000039,0.0000 0024,-0.00007680,0.00007249,0.00004268,-0.00000093,-0.00000001,-0.0000 0039,0.00412395,0.00448423,0.00301456,0.00000256,-0.00000254,0.0000005 9,-0.00150629,0.00577033,0.00186821,-0.02843493,-0.04305413,-0.0157890 8,0.00016527,-0.00118070,0.00009498,-0.00668885,0.00271586,-0.00503413 ,-0.00271177,0.00666014,0.00164265,-0.00038816,0.00061430,-0.00019992, 0.00000782,-0.00000241,0.00000314,0.00000122,0.00000394,-0.00000499,-0 .00000199,0.00000316,0.00000248,-0.00000309,0.00000286,-0.00001125,0.0 0000397,0.00000502,0.00000403,-0.00000021,-0.00000090,-0.00000092,-0.0 0000226,0.00000125,-0.00000130,-0.00000020,0.00000045,0.00000012,0.000 00016,0.00000021,0.00000012,0.00000063,-0.00000043,0.00000006,0.000001 98,0.00000081,0.00000074,0.00002474,-0.00010822,-0.00004258,0.00000047 ,-0.00000067,-0.00000020,0.00020896,0.00011628,0.00021495,0.03294764,0 .03228408,-0.00001732,-0.00018226,0.00074660,-0.00001081,0.00000132,0. 00000872,-0.00002036,-0.00000329,-0.00000430,-0.00006458,0.00005859,-0 .00003234,-0.00001339,0.00002073,0.00000289,-0.00099173,-0.00019627,0. 00057689,-0.00000504,0.00000427,0.00001446,-0.00000790,0.00001736,-0.0 0000685,0.00007673,0.00002049,-0.00025238,0.00003904,-0.00007017,0.000 01164,0.00002276,0.00001722,0.00001317,0.00001560,-0.00001807,-0.00000 470,0.00000396,0.00002620,-0.00000367,-0.00004650,0.00003641,0.0000018 3,0.00094179,0.00022803,-0.00006002,0.00001001,0.00000378,-0.00001389, -0.00000810,-0.00000265,0.00000894,-0.00128292,-0.00070378,-0.00020521 ,-0.00000457,-0.00000202,0.,-0.00000638,-0.00000370,-0.00000038,0.0000 1552,-0.00001321,-0.00001096,-0.00008413,-0.00002674,0.00016738,0.0000 1495,0.00000259,0.00000078,-0.02512937,-0.00354407,-0.01370870,-0.0000 0586,0.00000459,0.00000415,0.00173822,0.00204703,-0.00498116,-0.136313 20,-0.01549129,-0.15960088,0.00076944,0.00009641,-0.00057784,0.0124386 6,0.00195022,0.01110039,0.00273846,0.00172304,0.00017669,0.00060354,0. 00015315,0.00060436,-0.00003115,-0.00000946,-0.00001011,-0.00000381,-0 .00002009,-0.00000720,0.00000117,-0.00000141,-0.00000178,-0.00000045,- 0.00000636,0.00002651,-0.00001445,-0.00001882,-0.00001766,0.00000378,- 0.00000160,0.00000601,-0.00000758,-0.00002421,-0.00000131,0.00000254,0 .00000126,0.00000284,-0.00000162,-0.00000058,-0.00000032,-0.00000249,- 0.00000044,-0.00000126,0.00000030,-0.00000051,-0.00000052,-0.00002074, -0.00004920,0.00007849,-0.00000031,0.00000101,0.,-0.00128064,-0.000194 00,-0.00071109,0.14627512,0.01514303,0.16589085,-0.00014449,-0.0000410 5,0.00004326,-0.00000511,0.00000120,0.00000330,-0.00000823,-0.00000142 ,-0.00000178,-0.00001094,0.00002170,-0.00001450,-0.00000610,0.00000807 ,0.00000002,-0.00051756,-0.00010607,0.00024009,-0.00000275,0.00000145, 0.00000551,-0.00000315,0.00000734,-0.00000317,0.00030664,-0.00003912,- 0.00019733,0.00000522,-0.00003046,0.00000816,0.00000533,-0.00001338,0. 00003638,0.00000652,-0.00000772,-0.00000201,0.00000236,0.00001337,-0.0 0000244,-0.00002156,0.00001355,0.00000380,-0.00008912,0.00001005,-0.00 008731,0.00000540,0.00000016,-0.00000452,-0.00000355,-0.00000101,0.000 00357,-0.00010059,0.00013763,-0.00117166,-0.00000175,-0.00000043,-0.00 000007,-0.00000287,-0.00000176,-0.00000054,0.00000644,-0.00000557,-0.0 0000448,0.00003464,0.00000878,-0.00000340,0.00000595,0.00000129,0.0000 0027,-0.00240255,-0.00293590,0.00297785,-0.00000261,0.00000232,0.00000 153,-0.01654843,-0.00266174,-0.01749988,-0.00008438,0.00014292,0.00077 048,-0.23663025,-0.02936308,-0.13574881,0.00130897,-0.00133900,0.00112 008,0.00605653,0.00004158,0.00501436,0.00042431,0.00093223,0.00048464, -0.00001578,-0.00000202,-0.00000853,-0.00000120,-0.00000858,-0.0000010 9,0.00000232,-0.00000156,-0.00000129,0.00000109,-0.00000219,0.00000113 ,-0.00000383,-0.00000711,-0.00001061,0.00000156,-0.00000042,0.00000197 ,-0.00000086,-0.00000799,-0.00000077,0.00000092,0.00000063,0.00000088, -0.00000066,-0.00000022,-0.00000010,-0.00000093,-0.00000021,-0.0000004 9,0.00000013,-0.00000022,-0.00000027,0.00000346,0.00000963,-0.00001125 ,-0.00000023,0.00000049,0.,0.00081333,0.00127964,0.00015859,-0.0000641 1,0.00021157,-0.00007707,0.24737747,-0.00004669,0.00000680,0.00000635, -0.00000027,-0.00000016,0.00000117,-0.00000241,-0.00000037,-0.00000046 ,-0.00000317,0.00000399,-0.00000365,-0.00000157,0.00000166,-0.00000011 ,-0.00009889,-0.00032185,-0.00001150,-0.00000102,0.00000032,0.00000130 ,-0.00000089,0.00000165,-0.00000070,-0.00013302,0.00053224,0.00004740, -0.00000700,-0.00001000,0.00000235,-0.00000524,0.00002556,0.00000754,0 .00000122,-0.00000246,-0.00000100,0.00000021,0.00000479,-0.00000164,-0 .00000015,0.00000680,0.00000220,-0.00003045,-0.00001552,-0.00000501,0. 00000137,-0.00000034,-0.00000183,-0.00000110,-0.00000032,0.00000129,-0 .00008753,0.00012508,-0.00030562,-0.00000071,-0.00000002,0.00000014,-0 .00000091,-0.00000039,-0.00000021,0.00000184,-0.00000124,-0.00000070,- 0.00000770,0.00003346,0.00001762,0.00000203,0.00000020,-0.00000002,-0. 00278077,0.00693407,0.00190298,-0.00000057,0.00000058,0.00000030,-0.00 682935,0.00335926,-0.00524188,0.00020759,-0.00107550,0.00001130,-0.029 44940,-0.04230766,-0.01609659,-0.00154218,0.00548813,0.00179605,0.0041 9825,0.00348640,0.00365429,0.00115511,-0.00347081,-0.00052117,-0.00000 234,0.00000309,0.00000088,-0.00000064,-0.00000089,-0.00000001,0.000001 18,-0.00000040,-0.00000027,-0.00000016,-0.00000106,-0.00000014,-0.0000 0164,-0.00000207,-0.00000140,0.00000073,0.00000006,0.00000067,0.000000 22,-0.00000166,0.00000022,0.00000024,0.00000025,0.00000020,-0.00000021 ,0.00000004,0.,-0.00000029,-0.00000012,-0.00000015,0.00000005,-0.00000 002,-0.00000004,0.00000271,-0.00002464,-0.00001254,-0.00000002,0.00000 014,0.00000004,0.00132396,-0.00417006,-0.00066486,0.00019778,-0.000806 39,-0.00015770,0.03382235,0.03168025,-0.00002299,0.00001087,-0.0000480 2,0.00000054,-0.00000027,-0.00000005,0.00000004,0.,0.,0.00000077,-0.00 000096,0.00000051,-0.00000013,-0.00000011,-0.00000036,0.00028264,0.000 04223,-0.00007249,-0.00000018,-0.00000014,-0.00000014,-0.00000002,0.,- 0.00000001,0.00045394,0.00019932,-0.00009786,-0.00000254,0.00000071,-0 .00000079,0.00001179,0.00000853,-0.00001509,0.00000002,0.,-0.00000020, 0.00000007,0.00000043,0.00000003,-0.00000112,0.00000005,-0.00000063,0. 00000336,-0.00003107,0.00009649,-0.00000012,-0.00000011,-0.00000009,-0 .00000003,-0.00000006,-0.00000008,0.00020844,-0.00003518,0.00063437,-0 .00000018,-0.00000013,0.00000002,0.00000017,0.00000006,0.00000004,0.00 000016,-0.00000012,0.00000016,-0.00001636,0.00000152,-0.00002828,-0.00 000001,0.00000010,0.00000014,0.00274671,0.00184204,-0.00031617,0.,0.00 000003,0.,0.01178542,0.00192460,0.01125565,0.00065679,0.00002184,-0.00 018661,-0.13489769,-0.01573213,-0.16006413,0.00210917,0.00203563,-0.00 478733,-0.02436924,-0.00365369,-0.01328062,-0.00126839,-0.00094081,0.0 0077032,0.00000625,0.00000138,0.00000347,-0.00000008,-0.00000014,0.000 00024,0.00000061,-0.00000001,0.00000005,-0.00000016,0.00000008,-0.0000 0055,0.00000014,0.00000006,-0.00000011,-0.00000004,0.00000018,0.000000 45,0.00000044,0.00000029,0.00000012,0.00000001,0.00000003,-0.00000004, 0.00000002,0.00000001,0.00000001,0.,-0.00000002,-0.00000002,0.,0.,0.,0 .00000028,-0.00000101,-0.00001327,0.00000003,0.,0.,-0.00014831,-0.0007 8199,0.00078067,-0.00004826,-0.00014462,0.00005819,0.14375055,0.015363 07,0.16590666,-0.00011000,-0.00006481,0.00009282,-0.00000348,0.0000007 4,0.00000198,-0.00000537,-0.00000090,-0.00000121,-0.00000712,0.0000163 2,-0.00001150,-0.00000461,0.00000530,0.00000022,-0.00007285,-0.0000324 7,-0.00004042,-0.00000151,0.00000077,0.00000358,-0.00000184,0.00000512 ,-0.00000249,-0.00005001,-0.00016925,0.00013446,0.00000204,-0.00002251 ,0.00000661,0.00001416,-0.00000175,0.00000849,0.00000477,-0.00000584,- 0.00000179,0.00000227,0.00000956,-0.00000218,-0.00001780,0.00000916,0. 00000258,-0.00000772,0.00000812,-0.00001743,0.00000327,0.00000083,-0.0 0000256,-0.00000302,-0.00000082,0.00000310,0.00061272,-0.00002123,0.00 123952,-0.00000081,-0.00000099,-0.00000039,-0.00000195,-0.00000163,-0. 00000083,0.00000436,-0.00000366,-0.00000324,-0.00036955,-0.00005196,0. 00006800,0.00000372,0.00000126,0.00000041,-0.00411940,-0.00303610,0.00 124978,-0.00000238,0.00000184,0.00000126,-0.00083254,0.00006153,-0.000 03238,0.00191682,-0.00460389,0.02809163,-0.00381984,-0.00207076,-0.002 43652,-0.05945331,-0.00838506,0.02221120,0.00479435,0.00403101,-0.0255 2791,0.00095114,0.00130326,-0.00069702,-0.00000515,-0.00000104,-0.0000 0253,-0.00000111,-0.00000515,0.00000019,0.00000169,-0.00000120,-0.0000 0083,-0.00000028,-0.00000208,0.00000041,-0.00000265,-0.00000524,-0.000 00798,0.00000134,0.00000002,0.00000170,-0.00000198,-0.00000547,-0.0000 0043,0.00000038,0.00000051,0.00000054,-0.00000049,-0.00000017,-0.00000 009,-0.00000076,-0.00000013,-0.00000033,0.00000017,-0.00000016,-0.0000 0011,0.00001202,0.00000229,0.00000241,-0.00000019,0.00000046,0.0000000 4,0.00008388,0.00024252,0.00008054,0.00086874,0.00134083,-0.00025916,0 .00030499,0.00011944,-0.00124251,0.05931490,-0.00002993,0.00001294,0.0 0003092,-0.00000058,0.00000008,0.00000037,-0.00000211,-0.00000037,-0.0 0000046,-0.00000440,0.00000452,-0.00000466,-0.00000184,0.00000165,-0.0 0000045,-0.00001440,0.00005995,0.00000481,-0.00000043,0.00000060,0.000 00131,-0.00000108,0.00000205,-0.00000089,-0.00006631,0.00056153,0.0000 7566,-0.00000049,-0.00000773,0.00000260,0.00000549,0.00000263,0.000002 63,0.00000102,-0.00000131,0.00000030,-0.00000030,0.00000268,-0.0000003 1,-0.00000651,0.00000383,0.00000002,-0.00001213,0.00000408,-0.00000629 ,0.00000180,-0.00000061,-0.00000128,-0.00000071,-0.00000020,0.00000114 ,0.00023542,-0.00009622,0.00031780,-0.00000093,-0.00000004,-0.00000007 ,-0.00000062,-0.00000045,-0.00000034,0.00000131,-0.00000155,-0.0000007 9,-0.00009059,-0.00018505,-0.00001522,0.00000162,0.00000066,0.00000020 ,-0.00308992,0.00686788,0.00116519,-0.00000008,0.00000052,0.00000013,0 .00008463,-0.00106427,-0.00023019,-0.00050254,0.00314938,0.00839177,-0 .00191647,0.00579105,0.00025582,-0.00828071,-0.04647043,0.04741163,-0. 00012435,0.00365173,-0.00392738,0.00106499,-0.00353399,-0.00074881,-0. 00000222,0.00000191,-0.00000005,-0.00000077,-0.00000321,0.00000023,0.0 0000078,-0.00000071,-0.00000062,0.00000072,0.00000019,0.00000158,-0.00 000122,-0.00000248,-0.00000223,0.00000035,-0.00000028,0.00000112,0.000 00136,-0.00000116,0.00000025,0.,0.00000021,0.00000024,-0.00000016,0.00 000009,0.00000004,-0.00000030,-0.00000003,-0.00000012,0.00000006,-0.00 000001,0.00000001,0.00000131,0.00000940,0.00000501,-0.00000009,0.00000 010,0.00000002,0.00024993,-0.00089150,-0.00010010,0.00125782,-0.004107 74,-0.00081486,-0.00008974,0.00051914,-0.00013051,0.01133337,0.0357205 4,0.00013863,0.00004102,-0.00002913,0.00000368,-0.00000063,-0.00000233 ,0.00000617,0.00000105,0.00000136,0.00000749,-0.00001666,0.00001133,0. 00000507,-0.00000597,0.00000032,0.00010440,0.00003441,-0.00003626,0.00 000181,-0.00000107,-0.00000442,0.00000230,-0.00000575,0.00000275,-0.00 051667,-0.00007571,0.00023832,-0.00000184,0.00002333,-0.00000625,-0.00 001613,-0.00000017,-0.00000690,-0.00000536,0.00000596,0.00000182,-0.00 000227,-0.00000983,0.00000244,0.00001845,-0.00001004,-0.00000301,0.000 01688,0.00001497,-0.00003790,-0.00000364,-0.00000097,0.00000314,0.0000 0285,0.00000098,-0.00000324,-0.00037657,-0.00002138,-0.00045664,0.0000 0126,0.00000082,0.00000014,0.00000223,0.00000133,0.00000068,-0.0000051 2,0.00000440,0.00000351,0.00010323,-0.00001337,0.00002899,-0.00000455, -0.00000110,-0.00000037,0.00136386,0.00122169,0.00148986,0.00000220,-0 .00000190,-0.00000138,0.00012628,-0.00020829,0.00056517,-0.00108450,0. 00135403,-0.00679604,-0.00344893,0.00002648,0.00026200,0.02099507,0.04 711166,-0.33247034,0.00396058,0.00313153,-0.01217567,0.00105189,-0.000 32904,0.00009648,0.00000485,0.00000058,0.00000234,0.00000128,0.0000066 4,0.00000015,-0.00000249,0.00000118,0.00000099,0.00000016,0.00000179,0 .00000012,0.00000291,0.00000550,0.00000827,-0.00000141,0.00000006,-0.0 0000191,0.00000141,0.00000587,0.00000076,-0.00000055,-0.00000060,-0.00 000064,0.00000052,0.00000018,0.00000009,0.00000079,0.00000017,0.000000 40,-0.00000012,0.00000012,0.00000019,-0.00000452,-0.00000305,0.0000077 3,0.00000024,-0.00000045,-0.00000002,0.00006056,-0.00010869,-0.0000994 5,0.00017027,-0.00070780,0.00071276,0.00022699,0.00021184,-0.00059463, -0.02290962,-0.05168513,0.34928442\\0.00000039,-0.00000002,0.00000039, -0.00000109,-0.00000042,0.00000027,0.00000124,-0.00000008,-0.00000097, -0.00000101,-0.00000112,0.00000005,0.00000160,0.00000098,0.00000027,-0 .00000149,0.00000003,0.00000172,0.00000014,0.00000005,-0.00000157,0.00 000231,0.00000030,0.00000086,-0.00000045,-0.00000012,0.00000176,-0.000 00038,0.00000171,-0.00000021,0.00000120,-0.00000137,0.00000077,0.00000 105,0.00000134,-0.00000022,0.00000083,-0.00000052,-0.00000208,0.000000 23,-0.00000064,-0.00000030,-0.00000094,0.00000101,0.00000009,-0.000000 48,0.00000021,-0.00000118,-0.00000044,-0.00000052,-0.00000129,0.000001 34,0.00000009,0.00000014,-0.00000041,-0.00000014,-0.00000085,0.0000014 3,-0.00000041,-0.00000052,-0.00000350,0.00000049,-0.00000333,-0.000001 73,0.00000103,0.00000068,-0.00000112,-0.00000044,-0.00000057,-0.000000 44,-0.00000052,0.00000071,-0.00000110,-0.00000184,-0.00000123,-0.00000 001,0.00000080,0.00000038,0.00000088,0.00000087,-0.00000001,-0.0000016 0,-0.00000041,0.00000226,0.00000083,-0.00000014,0.00000205,0.00000004, 0.00000017,-0.00000011,0.00000093,-0.00000030,0.00000099,0.00000043,0. 00000010,0.00000021,-0.00000003,0.00000033,-0.00000019,-0.00000041,0.0 0000056,-0.00000123,0.00000015,-0.00000017,0.00000076,0.00000020,-0.00 000034,-0.00000015,0.,-0.00000036,0.00000040,0.00000050,0.00000061,-0. 00000039,0.00000085,-0.00000011,-0.00000016,-0.00000032,0.00000018,-0. 00000088,0.00000025,-0.00000066,-0.00000089,-0.00000060,0.00000052,-0. 00000090,-0.00000146,0.00000031,0.00000102,0.00000035,-0.00000020,-0.0 0000128,0.00000103,0.00000030,0.00000121,0.00000038,-0.00000092,0.0000 0134,-0.00000022,0.00000027,0.00000137,0.00000067,-0.00000046,0.000000 80\\\@ TO SEE A WORLD IN A GRAIN OF SAND AND A HEAVEN IN A WILD FLOWER HOLD INFINITY IN THE PALM OF YOUR HAND AND ETERNITY IN AN HOUR -- WILLIAM BLAKE Job cpu time: 1 days 2 hours 34 minutes 23.5 seconds. Elapsed time: 0 days 6 hours 38 minutes 58.4 seconds. File lengths (MBytes): RWF= 2760 Int= 0 D2E= 0 Chk= 68 Scr= 1 Normal termination of Gaussian 16 at Sat Jun 24 14:56:11 2023.