Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_6311Gdp_opt_n-octanol.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_6311Gdp_opt_n-octanol.log Initial command: /opt/g16/l1.exe "/tmp/Gau-12416.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= 12418. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 22-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ------------------------------------------------------------------- # b3lyp/6-311++g(d,p) nosymm opt freq scrf(cpcm, solvent=n-octanol) ------------------------------------------------------------------- 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=25,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=25/2; 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=25,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=25/2; 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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 = 0.02051 SCF Done: E(RB3LYP) = -1795.82315704 A.U. after 16 cycles NFock= 16 Conv=0.53D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.89805 -24.71251 -24.70838 -19.13519 -14.42261 Alpha occ. eigenvalues -- -14.36210 -14.32890 -14.32761 -14.32626 -10.28559 Alpha occ. eigenvalues -- -10.28174 -10.27359 -10.25764 -10.25580 -10.23947 Alpha occ. eigenvalues -- -10.23894 -10.23055 -10.22869 -10.22827 -10.21895 Alpha occ. eigenvalues -- -10.21549 -10.21226 -10.20875 -10.20648 -10.20561 Alpha occ. eigenvalues -- -10.20312 -10.20134 -10.19894 -10.19631 -10.19474 Alpha occ. eigenvalues -- -10.16918 -7.98419 -5.94678 -5.94317 -5.94058 Alpha occ. eigenvalues -- -1.24929 -1.24822 -1.10550 -1.05062 -0.98703 Alpha occ. eigenvalues -- -0.93002 -0.92945 -0.89374 -0.89031 -0.86719 Alpha occ. eigenvalues -- -0.83588 -0.81695 -0.81061 -0.78531 -0.77885 Alpha occ. eigenvalues -- -0.77594 -0.75815 -0.73996 -0.68557 -0.66952 Alpha occ. eigenvalues -- -0.65353 -0.65099 -0.65092 -0.63924 -0.62133 Alpha occ. eigenvalues -- -0.61525 -0.60086 -0.58328 -0.57234 -0.56017 Alpha occ. eigenvalues -- -0.55451 -0.54825 -0.53663 -0.52857 -0.51325 Alpha occ. eigenvalues -- -0.51076 -0.50000 -0.49250 -0.48865 -0.48527 Alpha occ. eigenvalues -- -0.47806 -0.47094 -0.46514 -0.46126 -0.45410 Alpha occ. eigenvalues -- -0.45194 -0.44854 -0.44607 -0.44257 -0.43790 Alpha occ. eigenvalues -- -0.42640 -0.41643 -0.41415 -0.40837 -0.40161 Alpha occ. eigenvalues -- -0.39327 -0.38933 -0.38457 -0.38223 -0.37904 Alpha occ. eigenvalues -- -0.37736 -0.37447 -0.37164 -0.36590 -0.36134 Alpha occ. eigenvalues -- -0.35148 -0.34152 -0.31884 -0.30926 -0.30767 Alpha occ. eigenvalues -- -0.30581 -0.29625 -0.28999 -0.28653 -0.28252 Alpha occ. eigenvalues -- -0.27902 -0.26690 -0.24122 Alpha virt. eigenvalues -- -0.07948 -0.04807 -0.03790 -0.03249 -0.02635 Alpha virt. eigenvalues -- -0.02476 -0.01204 -0.01016 -0.00070 0.00255 Alpha virt. eigenvalues -- 0.00684 0.00742 0.01232 0.01355 0.01405 Alpha virt. eigenvalues -- 0.01691 0.02191 0.02391 0.02499 0.02603 Alpha virt. eigenvalues -- 0.03191 0.03290 0.03932 0.04378 0.04520 Alpha virt. eigenvalues -- 0.04756 0.04975 0.05068 0.05336 0.05969 Alpha virt. eigenvalues -- 0.06346 0.06673 0.06733 0.07352 0.07466 Alpha virt. eigenvalues -- 0.07643 0.07779 0.08119 0.08548 0.08836 Alpha virt. eigenvalues -- 0.09120 0.09269 0.09463 0.09813 0.10379 Alpha virt. eigenvalues -- 0.10478 0.10492 0.10790 0.11119 0.11270 Alpha virt. eigenvalues -- 0.11444 0.11721 0.11801 0.11970 0.12185 Alpha virt. eigenvalues -- 0.12470 0.12521 0.12605 0.12718 0.12860 Alpha virt. eigenvalues -- 0.12952 0.13202 0.13315 0.13564 0.13819 Alpha virt. eigenvalues -- 0.13858 0.14058 0.14359 0.14412 0.14618 Alpha virt. eigenvalues -- 0.14921 0.15161 0.15351 0.15622 0.15879 Alpha virt. eigenvalues -- 0.16058 0.16206 0.16399 0.16617 0.16748 Alpha virt. eigenvalues -- 0.16877 0.17219 0.17429 0.17620 0.17698 Alpha virt. eigenvalues -- 0.17943 0.18160 0.18376 0.18677 0.19018 Alpha virt. eigenvalues -- 0.19159 0.19327 0.19517 0.19757 0.19802 Alpha virt. eigenvalues -- 0.20445 0.20570 0.20823 0.20988 0.21347 Alpha virt. eigenvalues -- 0.21525 0.21563 0.22256 0.22463 0.22618 Alpha virt. eigenvalues -- 0.22839 0.22883 0.23175 0.23344 0.23681 Alpha virt. eigenvalues -- 0.23958 0.24089 0.24139 0.24438 0.24553 Alpha virt. eigenvalues -- 0.24785 0.25195 0.25568 0.25737 0.25796 Alpha virt. eigenvalues -- 0.26038 0.26321 0.26407 0.26445 0.26761 Alpha virt. eigenvalues -- 0.27108 0.27216 0.27577 0.27733 0.28030 Alpha virt. eigenvalues -- 0.28068 0.28199 0.28440 0.28812 0.29069 Alpha virt. eigenvalues -- 0.29264 0.29645 0.29701 0.29944 0.30414 Alpha virt. eigenvalues -- 0.30655 0.30924 0.31076 0.31241 0.31364 Alpha virt. eigenvalues -- 0.31821 0.32241 0.32624 0.32778 0.33142 Alpha virt. eigenvalues -- 0.33267 0.33556 0.33784 0.34331 0.34505 Alpha virt. eigenvalues -- 0.34745 0.34967 0.35296 0.35917 0.35923 Alpha virt. eigenvalues -- 0.36265 0.36605 0.36704 0.36871 0.37677 Alpha virt. eigenvalues -- 0.38222 0.38268 0.38688 0.39037 0.39401 Alpha virt. eigenvalues -- 0.40014 0.40203 0.40566 0.40957 0.41271 Alpha virt. eigenvalues -- 0.41601 0.41743 0.41928 0.42645 0.43238 Alpha virt. eigenvalues -- 0.43563 0.43997 0.44062 0.44300 0.44960 Alpha virt. eigenvalues -- 0.45077 0.45775 0.46787 0.46839 0.47409 Alpha virt. eigenvalues -- 0.47601 0.48118 0.48382 0.49465 0.50020 Alpha virt. eigenvalues -- 0.50685 0.50965 0.51480 0.52751 0.53913 Alpha virt. eigenvalues -- 0.54173 0.54358 0.55314 0.55768 0.55994 Alpha virt. eigenvalues -- 0.56740 0.57047 0.57547 0.58175 0.58433 Alpha virt. eigenvalues -- 0.58695 0.59102 0.59599 0.59946 0.60160 Alpha virt. eigenvalues -- 0.60446 0.60849 0.61770 0.62095 0.62615 Alpha virt. eigenvalues -- 0.63072 0.63344 0.63626 0.63919 0.64209 Alpha virt. eigenvalues -- 0.64450 0.64760 0.65538 0.65714 0.65908 Alpha virt. eigenvalues -- 0.66630 0.67223 0.67869 0.68294 0.68894 Alpha virt. eigenvalues -- 0.69154 0.69357 0.69901 0.70347 0.70459 Alpha virt. eigenvalues -- 0.70890 0.71430 0.71977 0.72409 0.72632 Alpha virt. eigenvalues -- 0.72938 0.73313 0.74083 0.74379 0.75034 Alpha virt. eigenvalues -- 0.75713 0.75992 0.76556 0.76828 0.77000 Alpha virt. eigenvalues -- 0.77333 0.77548 0.78194 0.78585 0.78828 Alpha virt. eigenvalues -- 0.79614 0.80198 0.80532 0.80778 0.81586 Alpha virt. eigenvalues -- 0.82347 0.82406 0.83102 0.83592 0.84487 Alpha virt. eigenvalues -- 0.84642 0.86220 0.86406 0.87315 0.87649 Alpha virt. eigenvalues -- 0.87885 0.88365 0.88616 0.89204 0.89563 Alpha virt. eigenvalues -- 0.89801 0.90084 0.90208 0.90830 0.91376 Alpha virt. eigenvalues -- 0.92077 0.92181 0.92703 0.93285 0.93892 Alpha virt. eigenvalues -- 0.94222 0.94668 0.95003 0.95467 0.95627 Alpha virt. eigenvalues -- 0.96577 0.96993 0.97605 0.97840 0.97915 Alpha virt. eigenvalues -- 0.98754 0.99259 0.99510 1.00564 1.01129 Alpha virt. eigenvalues -- 1.01495 1.01618 1.02511 1.03214 1.03460 Alpha virt. eigenvalues -- 1.03996 1.04842 1.05367 1.05932 1.06004 Alpha virt. eigenvalues -- 1.06343 1.06737 1.07063 1.08116 1.08826 Alpha virt. eigenvalues -- 1.09285 1.10432 1.10678 1.11787 1.12768 Alpha virt. eigenvalues -- 1.13216 1.14059 1.14707 1.15945 1.16394 Alpha virt. eigenvalues -- 1.17668 1.18025 1.18472 1.19408 1.20836 Alpha virt. eigenvalues -- 1.21644 1.23629 1.24005 1.25396 1.27323 Alpha virt. eigenvalues -- 1.27437 1.28213 1.29503 1.29581 1.30371 Alpha virt. eigenvalues -- 1.30692 1.31824 1.32557 1.33656 1.34816 Alpha virt. eigenvalues -- 1.35314 1.36713 1.37617 1.37893 1.39189 Alpha virt. eigenvalues -- 1.39846 1.41680 1.43144 1.44056 1.44193 Alpha virt. eigenvalues -- 1.44982 1.45789 1.46763 1.47627 1.48716 Alpha virt. eigenvalues -- 1.49379 1.49733 1.50341 1.50543 1.50954 Alpha virt. eigenvalues -- 1.51555 1.51977 1.52139 1.52538 1.53089 Alpha virt. eigenvalues -- 1.54106 1.54973 1.55207 1.55494 1.56005 Alpha virt. eigenvalues -- 1.56784 1.57504 1.58248 1.59286 1.59701 Alpha virt. eigenvalues -- 1.60096 1.60679 1.61051 1.61552 1.61853 Alpha virt. eigenvalues -- 1.62803 1.63619 1.64909 1.65409 1.66757 Alpha virt. eigenvalues -- 1.67191 1.67921 1.68045 1.68359 1.68815 Alpha virt. eigenvalues -- 1.69573 1.69878 1.71011 1.71954 1.72410 Alpha virt. eigenvalues -- 1.73220 1.73894 1.74169 1.74658 1.75183 Alpha virt. eigenvalues -- 1.75599 1.76117 1.76320 1.77650 1.78445 Alpha virt. eigenvalues -- 1.78853 1.79465 1.80138 1.81448 1.82234 Alpha virt. eigenvalues -- 1.83036 1.83702 1.84758 1.86133 1.87874 Alpha virt. eigenvalues -- 1.88236 1.89123 1.89233 1.90351 1.90708 Alpha virt. eigenvalues -- 1.91383 1.92250 1.93024 1.93509 1.94194 Alpha virt. eigenvalues -- 1.95103 1.95511 1.95865 1.96173 1.97084 Alpha virt. eigenvalues -- 1.97302 1.98144 1.98719 1.99279 1.99452 Alpha virt. eigenvalues -- 2.00092 2.01254 2.01625 2.03090 2.04924 Alpha virt. eigenvalues -- 2.05153 2.06251 2.07054 2.07860 2.08152 Alpha virt. eigenvalues -- 2.09029 2.09277 2.09734 2.10422 2.11546 Alpha virt. eigenvalues -- 2.12096 2.12638 2.13875 2.14298 2.15510 Alpha virt. eigenvalues -- 2.16489 2.17235 2.19567 2.20950 2.21217 Alpha virt. eigenvalues -- 2.22582 2.23927 2.25005 2.27242 2.28081 Alpha virt. eigenvalues -- 2.28800 2.30997 2.31716 2.32226 2.33694 Alpha virt. eigenvalues -- 2.34369 2.35267 2.35349 2.36351 2.38238 Alpha virt. eigenvalues -- 2.39881 2.41265 2.43476 2.43530 2.44678 Alpha virt. eigenvalues -- 2.44949 2.45830 2.46246 2.46977 2.47407 Alpha virt. eigenvalues -- 2.49457 2.51816 2.52914 2.54986 2.55849 Alpha virt. eigenvalues -- 2.58273 2.59397 2.60063 2.60288 2.61069 Alpha virt. eigenvalues -- 2.62249 2.62728 2.63139 2.63616 2.64133 Alpha virt. eigenvalues -- 2.65694 2.66302 2.67041 2.68673 2.69302 Alpha virt. eigenvalues -- 2.70019 2.71097 2.71202 2.71480 2.72350 Alpha virt. eigenvalues -- 2.72754 2.73807 2.74384 2.75291 2.75924 Alpha virt. eigenvalues -- 2.76446 2.76836 2.77872 2.79077 2.79297 Alpha virt. eigenvalues -- 2.79933 2.80587 2.81125 2.81889 2.82412 Alpha virt. eigenvalues -- 2.82742 2.84352 2.84644 2.85166 2.86262 Alpha virt. eigenvalues -- 2.86506 2.87276 2.88853 2.89732 2.90592 Alpha virt. eigenvalues -- 2.91286 2.91565 2.92599 2.93492 2.95393 Alpha virt. eigenvalues -- 2.95664 2.96206 2.97702 2.98064 2.98371 Alpha virt. eigenvalues -- 2.98974 3.01497 3.02812 3.03844 3.05576 Alpha virt. eigenvalues -- 3.06366 3.07820 3.08337 3.09094 3.10333 Alpha virt. eigenvalues -- 3.11622 3.13073 3.14179 3.14394 3.15034 Alpha virt. eigenvalues -- 3.17154 3.18890 3.19737 3.20331 3.20669 Alpha virt. eigenvalues -- 3.22677 3.25571 3.26176 3.27632 3.29803 Alpha virt. eigenvalues -- 3.33336 3.35477 3.37385 3.39267 3.43039 Alpha virt. eigenvalues -- 3.43374 3.47395 3.50138 3.52123 3.53789 Alpha virt. eigenvalues -- 3.54833 3.56184 3.57475 3.57939 3.61298 Alpha virt. eigenvalues -- 3.63529 3.67394 3.68822 3.71058 3.74411 Alpha virt. eigenvalues -- 3.77189 3.78066 3.78947 3.81704 3.82198 Alpha virt. eigenvalues -- 3.83195 3.84409 3.84913 3.89166 3.90991 Alpha virt. eigenvalues -- 3.92041 3.92659 3.93872 3.95113 3.97108 Alpha virt. eigenvalues -- 3.97368 3.99039 4.00586 4.01543 4.03354 Alpha virt. eigenvalues -- 4.05094 4.06274 4.07904 4.10328 4.11425 Alpha virt. eigenvalues -- 4.12634 4.15507 4.16528 4.19258 4.20580 Alpha virt. eigenvalues -- 4.24273 4.27993 4.33500 4.46882 4.47807 Alpha virt. eigenvalues -- 4.58943 4.60995 4.66476 4.80549 4.81601 Alpha virt. eigenvalues -- 4.82670 4.86055 4.87560 5.07974 5.09649 Alpha virt. eigenvalues -- 5.24084 5.42598 5.50108 5.72202 6.32077 Alpha virt. eigenvalues -- 6.39298 6.43061 6.51909 6.71039 6.79971 Alpha virt. eigenvalues -- 8.06524 17.31451 17.51563 17.54636 23.55660 Alpha virt. eigenvalues -- 23.58767 23.75841 23.77394 23.85860 23.87054 Alpha virt. eigenvalues -- 23.89023 23.90038 23.92526 23.93209 23.94112 Alpha virt. eigenvalues -- 23.94259 23.97459 24.00852 24.01191 24.05992 Alpha virt. eigenvalues -- 24.08528 24.08616 24.09635 24.16302 24.16920 Alpha virt. eigenvalues -- 24.45034 35.48100 35.52744 35.66361 35.67991 Alpha virt. eigenvalues -- 35.88383 50.00752 66.78735 66.82831 189.25439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.834447 -0.006229 0.000017 0.003332 -0.061097 0.474626 2 F -0.006229 8.990410 -0.000828 0.000188 0.012507 -0.000263 3 F 0.000017 -0.000828 9.163717 -0.000001 -0.000014 0.000000 4 O 0.003332 0.000188 -0.000001 7.865559 0.033504 0.011680 5 N -0.061097 0.012507 -0.000014 0.033504 7.899452 -0.019176 6 N 0.474626 -0.000263 0.000000 0.011680 -0.019176 7.088477 7 N -0.013432 -0.004040 -0.000068 0.068943 0.210922 -0.002933 8 N 0.000017 0.000166 0.000035 -0.000466 0.037706 -0.000501 9 N 0.000024 -0.000000 0.000000 -0.000000 -0.000000 -0.000008 10 C -0.581665 -0.076279 0.002430 0.628436 -0.736553 -0.215766 11 C 0.284723 -0.055028 0.001452 -0.086668 -0.159203 -0.311756 12 C 0.503625 -0.104976 0.000958 -0.210047 -1.261458 0.096812 13 C -0.157012 -0.362325 -0.000390 -0.413630 0.003132 -0.064765 14 C 0.042952 0.006151 -0.000260 -0.035991 -0.064975 0.201317 15 C -3.747043 0.001599 -0.000020 -0.157361 0.052642 -0.676949 16 C -0.117654 0.721233 -0.025929 -0.043621 0.650005 -0.046379 17 C 0.059163 0.061039 -0.059120 0.104947 0.407565 0.007027 18 C 3.824126 0.005183 0.000001 -0.030706 0.003833 0.755343 19 C -0.077708 -0.084878 -0.224937 0.071057 0.040756 -0.005503 20 C 0.024417 0.000742 -0.217788 0.139604 -0.074574 0.005197 21 C 0.003171 -0.004168 -0.000667 -0.012045 -0.032400 0.007284 22 C -4.408521 -0.001608 -0.000001 -0.005920 -0.001407 -0.603341 23 C -0.009755 0.058267 0.578544 0.005147 0.113406 -0.001745 24 C 0.294349 0.000400 0.000000 -0.006025 -0.005753 -0.428091 25 C -0.001563 -0.000277 0.000102 0.004064 -0.194438 0.001979 26 C -0.626430 0.000089 -0.000000 -0.001585 -0.001560 -0.290707 27 C 0.912417 -0.000189 0.000000 0.003775 0.006711 0.594137 28 C -0.224388 0.000004 -0.000000 -0.000370 -0.000393 -0.066968 29 C 0.227777 -0.000018 -0.000000 0.006831 0.004642 0.179165 30 C -0.011187 0.000001 -0.000000 0.000745 0.000439 0.010029 31 C -0.014359 0.000000 -0.000000 0.000065 0.000034 -0.001951 32 H -0.101104 0.004079 0.000030 0.018376 -0.006602 -0.010700 33 H -0.042117 0.002616 0.000002 0.011672 0.140535 -0.020284 34 H -0.100088 -0.031055 -0.000241 0.002934 -0.037313 -0.018512 35 H 0.015149 0.000436 0.000015 -0.007066 -0.002976 -0.014949 36 H -0.010215 0.001465 -0.000587 0.005592 0.008932 0.033034 37 H 0.016725 -0.000911 -0.000001 -0.001679 -0.001461 -0.004647 38 H -0.002704 -0.000524 -0.000095 0.190642 -0.035976 -0.012807 39 H -0.000504 0.000884 0.001031 0.017132 0.003882 0.002802 40 H 0.001152 -0.014466 -0.017821 -0.000112 -0.001334 -0.000135 41 H -0.000150 0.000552 -0.023304 0.000112 -0.003013 -0.000077 42 H 0.004579 0.000665 -0.000099 0.000098 -0.115900 0.000270 43 H -0.144628 -0.000056 -0.000000 -0.000295 -0.000841 -0.010892 44 H -0.000036 0.000028 0.000001 -0.000892 -0.001117 0.000102 45 H 0.046498 0.000001 -0.000000 0.000022 -0.000116 0.002500 46 H 0.013334 -0.000030 0.000000 0.002330 -0.001535 0.037660 47 H -0.002860 -0.000000 0.000000 -0.000002 0.000004 -0.000141 48 H -0.000696 0.000000 -0.000000 -0.000145 -0.000058 -0.001474 7 8 9 10 11 12 1 S -0.013432 0.000017 0.000024 -0.581665 0.284723 0.503625 2 F -0.004040 0.000166 -0.000000 -0.076279 -0.055028 -0.104976 3 F -0.000068 0.000035 0.000000 0.002430 0.001452 0.000958 4 O 0.068943 -0.000466 -0.000000 0.628436 -0.086668 -0.210047 5 N 0.210922 0.037706 -0.000000 -0.736553 -0.159203 -1.261458 6 N -0.002933 -0.000501 -0.000008 -0.215766 -0.311756 0.096812 7 N 6.993506 -0.031250 -0.000000 -0.094222 -0.105728 -0.460163 8 N -0.031250 6.662298 -0.000000 0.007267 -0.002268 -0.006103 9 N -0.000000 -0.000000 6.988663 -0.000004 0.000036 0.000001 10 C -0.094222 0.007267 -0.000004 31.319429 -6.101532 -7.094212 11 C -0.105728 -0.002268 0.000036 -6.101532 14.176984 1.625100 12 C -0.460163 -0.006103 0.000001 -7.094212 1.625100 18.453264 13 C 0.185326 0.006789 -0.000000 5.784435 -5.201460 -3.230670 14 C -0.049224 0.001550 0.000002 1.314237 -1.041072 -0.444461 15 C -0.125600 0.006024 -0.000215 -7.296424 2.083266 2.092915 16 C 0.023555 0.002117 0.000000 -9.620780 0.560735 0.572125 17 C 0.281432 0.020349 -0.000000 1.742439 -1.238748 -3.396888 18 C 0.034406 -0.002919 -0.005503 -3.039126 1.140207 0.545883 19 C -0.006452 -0.017035 -0.000000 -0.797357 0.725143 0.115895 20 C 0.028435 0.012447 -0.000000 1.445092 0.377275 0.199260 21 C -0.118025 0.299752 0.000000 -0.328260 0.137178 -0.230873 22 C 0.012615 0.000384 0.000168 1.005641 -1.001349 -0.269613 23 C 0.042937 0.001267 0.000000 -1.569033 -0.333545 -0.557150 24 C 0.007223 -0.000288 0.048572 -0.196937 0.227402 0.003511 25 C 0.326906 0.312627 -0.000000 0.101673 -0.008020 -0.180808 26 C 0.005071 -0.000091 0.015495 -0.001534 -0.043112 -0.016502 27 C -0.008461 0.000023 0.012969 -0.113484 0.012263 0.096269 28 C 0.000452 -0.000007 -0.010252 0.036169 -0.006934 -0.008126 29 C -0.002966 0.000048 0.032358 0.065517 -0.025901 -0.007695 30 C -0.000095 -0.000002 0.935760 -0.004074 -0.021273 0.007411 31 C 0.000024 0.000000 -0.776743 0.003938 -0.008882 -0.001223 32 H 0.012051 -0.000101 0.000001 -0.862727 0.738831 0.204801 33 H -0.003351 0.012351 0.000002 0.057860 -0.066792 0.044626 34 H 0.022166 0.003053 -0.000000 0.029650 -0.016006 0.240846 35 H 0.003713 -0.000022 0.000003 -0.017186 0.051309 0.008331 36 H 0.002345 -0.000067 0.000000 0.152615 -0.309246 -0.117566 37 H -0.002680 0.000018 -0.000001 -0.171345 0.018853 0.022515 38 H 0.016162 0.005373 0.000000 0.165614 -0.097642 -0.146490 39 H -0.017464 -0.000750 -0.000000 -0.064962 0.055722 0.001775 40 H -0.001868 0.000284 -0.000000 0.023086 0.001137 0.007523 41 H -0.000612 0.000208 -0.000000 0.049307 0.008933 0.025958 42 H -0.000238 -0.058202 0.000000 -0.020605 0.006555 0.054620 43 H 0.000004 0.000012 0.000017 0.009625 -0.017861 -0.002081 44 H -0.064735 -0.068192 -0.000000 0.018359 0.001964 -0.010464 45 H 0.000061 -0.000004 -0.000581 0.002075 -0.000099 -0.000876 46 H -0.002365 -0.000051 -0.001120 0.012004 -0.007948 0.005369 47 H -0.000003 0.000000 0.001640 0.000097 0.000117 0.000007 48 H 0.000047 0.000000 0.002719 0.000667 0.000826 -0.000730 13 14 15 16 17 18 1 S -0.157012 0.042952 -3.747043 -0.117654 0.059163 3.824126 2 F -0.362325 0.006151 0.001599 0.721233 0.061039 0.005183 3 F -0.000390 -0.000260 -0.000020 -0.025929 -0.059120 0.000001 4 O -0.413630 -0.035991 -0.157361 -0.043621 0.104947 -0.030706 5 N 0.003132 -0.064975 0.052642 0.650005 0.407565 0.003833 6 N -0.064765 0.201317 -0.676949 -0.046379 0.007027 0.755343 7 N 0.185326 -0.049224 -0.125600 0.023555 0.281432 0.034406 8 N 0.006789 0.001550 0.006024 0.002117 0.020349 -0.002919 9 N -0.000000 0.000002 -0.000215 0.000000 -0.000000 -0.005503 10 C 5.784435 1.314237 -7.296424 -9.620780 1.742439 -3.039126 11 C -5.201460 -1.041072 2.083266 0.560735 -1.238748 1.140207 12 C -3.230670 -0.444461 2.092915 0.572125 -3.396888 0.545883 13 C 22.293072 0.653249 -2.648418 -3.367267 0.165097 -0.959821 14 C 0.653249 7.556775 -0.978397 -0.608172 0.191358 -0.466189 15 C -2.648418 -0.978397 21.806881 2.145585 -1.587083 -6.810599 16 C -3.367267 -0.608172 2.145585 34.089350 -4.815143 0.372903 17 C 0.165097 0.191358 -1.587083 -4.815143 13.451691 -0.042199 18 C -0.959821 -0.466189 -6.810599 0.372903 -0.042199 17.175554 19 C -3.896004 -0.226624 0.396970 -12.293647 1.921942 0.067772 20 C -3.035823 0.095632 -0.005594 -4.663802 -0.292126 0.002121 21 C -0.174379 -0.012216 0.052731 0.067481 -0.142957 0.052120 22 C 0.356936 -0.109373 2.874801 0.007164 -0.043391 -7.266611 23 C -0.367587 -0.052565 0.018586 3.874527 -1.300401 0.002709 24 C -0.066950 -0.086484 -0.676965 -0.003216 0.002506 1.463831 25 C 0.073604 -0.001818 -0.017666 -0.032261 0.003492 0.005567 26 C -0.020293 -0.069597 -1.066536 0.006841 0.002036 -0.491151 27 C -0.005391 0.049307 -0.643999 -0.008016 0.011315 0.654105 28 C -0.000966 -0.009702 0.069561 -0.000467 0.000412 -0.138091 29 C 0.009492 0.024576 -0.062012 -0.000835 0.007507 -0.401063 30 C 0.000767 -0.005921 -0.017680 -0.000601 0.000484 -0.439217 31 C 0.000299 -0.000519 0.058614 -0.000098 0.000216 0.291882 32 H -0.637250 -0.289414 0.304619 0.006794 -0.060183 0.291027 33 H -0.018088 -0.035279 -0.031280 0.037019 0.083827 -0.031936 34 H 0.118612 0.007469 0.177933 0.029187 -0.066438 -0.131195 35 H -0.064321 0.369902 -0.011505 0.009064 0.009987 0.034490 36 H 0.216398 0.517752 -0.175405 0.043510 0.068212 0.003263 37 H -0.033454 0.427278 0.115956 -0.002586 -0.024991 -0.015862 38 H 0.128844 0.025941 0.036110 0.012735 0.025690 -0.052146 39 H -0.087480 0.002814 0.023372 0.064121 0.348780 0.005615 40 H 0.058101 0.005760 -0.008444 -0.291372 0.046877 -0.000743 41 H -0.004243 -0.000167 0.005497 -0.025089 -0.005312 -0.000274 42 H -0.027275 -0.000804 -0.000702 0.017178 -0.005565 0.004693 43 H 0.005473 0.002465 0.170419 0.000430 -0.001765 -0.185712 44 H 0.001478 0.000457 -0.000170 -0.002387 -0.004740 0.000287 45 H -0.000218 -0.000264 -0.053515 0.000065 0.000134 0.017958 46 H -0.005071 -0.000217 -0.000525 -0.006486 0.005323 -0.056133 47 H 0.000023 -0.000000 0.004146 -0.000002 -0.000005 -0.007609 48 H 0.000126 0.000808 -0.003406 0.000084 -0.000225 0.003593 19 20 21 22 23 24 1 S -0.077708 0.024417 0.003171 -4.408521 -0.009755 0.294349 2 F -0.084878 0.000742 -0.004168 -0.001608 0.058267 0.000400 3 F -0.224937 -0.217788 -0.000667 -0.000001 0.578544 0.000000 4 O 0.071057 0.139604 -0.012045 -0.005920 0.005147 -0.006025 5 N 0.040756 -0.074574 -0.032400 -0.001407 0.113406 -0.005753 6 N -0.005503 0.005197 0.007284 -0.603341 -0.001745 -0.428091 7 N -0.006452 0.028435 -0.118025 0.012615 0.042937 0.007223 8 N -0.017035 0.012447 0.299752 0.000384 0.001267 -0.000288 9 N -0.000000 -0.000000 0.000000 0.000168 0.000000 0.048572 10 C -0.797357 1.445092 -0.328260 1.005641 -1.569033 -0.196937 11 C 0.725143 0.377275 0.137178 -1.001349 -0.333545 0.227402 12 C 0.115895 0.199260 -0.230873 -0.269613 -0.557150 0.003511 13 C -3.896004 -3.035823 -0.174379 0.356936 -0.367587 -0.066950 14 C -0.226624 0.095632 -0.012216 -0.109373 -0.052565 -0.086484 15 C 0.396970 -0.005594 0.052731 2.874801 0.018586 -0.676965 16 C -12.293647 -4.663802 0.067481 0.007164 3.874527 -0.003216 17 C 1.921942 -0.292126 -0.142957 -0.043391 -1.300401 0.002506 18 C 0.067772 0.002121 0.052120 -7.266611 0.002709 1.463831 19 C 21.556721 0.331762 0.151391 -0.031478 -3.149283 0.003183 20 C 0.331762 12.740583 -0.041690 -0.010732 -1.248402 -0.000712 21 C 0.151391 -0.041690 5.944900 -0.019716 0.026617 0.001030 22 C -0.031478 -0.010732 -0.019716 17.226110 0.003496 -1.141899 23 C -3.149283 -1.248402 0.026617 0.003496 11.109888 -0.000378 24 C 0.003183 -0.000712 0.001030 -1.141899 -0.000378 10.728975 25 C 0.006401 -0.031774 -0.072088 0.002065 0.014708 0.001525 26 C 0.000553 -0.000279 0.000848 2.005808 0.000091 0.540147 27 C 0.000642 0.004072 0.003777 -2.434453 -0.000419 0.631489 28 C -0.000035 -0.000022 -0.000117 -0.197321 0.000008 -1.926159 29 C 0.000476 0.000483 0.000054 -0.303878 -0.000084 -2.848222 30 C -0.000026 0.000082 0.000029 -0.061344 -0.000005 0.621661 31 C 0.000001 0.000011 -0.000021 -0.030017 -0.000001 -2.179241 32 H 0.419062 0.045951 -0.000240 -0.011246 -0.011230 0.030085 33 H -0.021205 0.007918 -0.027559 0.014703 0.013680 0.015779 34 H -0.037536 -0.007296 0.012514 0.064849 0.002711 -0.000832 35 H -0.006233 0.004308 -0.000084 -0.002453 0.001576 0.014651 36 H -0.055298 -0.056917 -0.002037 -0.002529 0.047582 -0.002713 37 H 0.017131 0.002077 0.000633 -0.012738 -0.006627 -0.004953 38 H -0.025875 0.020823 -0.002074 0.010461 0.014865 -0.008296 39 H 0.101140 -0.169048 0.008444 -0.000956 0.020310 -0.000727 40 H 0.775980 -0.042126 -0.001409 -0.000330 -0.291302 -0.000019 41 H -0.073192 0.566903 -0.000102 0.000076 -0.232968 -0.000001 42 H 0.009440 0.000319 0.443979 -0.001608 0.004956 -0.000125 43 H -0.000557 -0.000156 -0.000638 0.568947 0.000068 -0.040159 44 H 0.000151 -0.002567 0.027639 -0.000035 -0.000326 0.000140 45 H 0.000022 -0.000004 0.000040 -0.077556 -0.000002 -0.026967 46 H 0.000301 0.001243 0.000269 0.014011 -0.000208 -0.232005 47 H 0.000000 -0.000000 -0.000002 0.020651 -0.000000 0.042035 48 H -0.000002 -0.000047 -0.000015 0.000420 0.000001 0.094542 25 26 27 28 29 30 1 S -0.001563 -0.626430 0.912417 -0.224388 0.227777 -0.011187 2 F -0.000277 0.000089 -0.000189 0.000004 -0.000018 0.000001 3 F 0.000102 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 4 O 0.004064 -0.001585 0.003775 -0.000370 0.006831 0.000745 5 N -0.194438 -0.001560 0.006711 -0.000393 0.004642 0.000439 6 N 0.001979 -0.290707 0.594137 -0.066968 0.179165 0.010029 7 N 0.326906 0.005071 -0.008461 0.000452 -0.002966 -0.000095 8 N 0.312627 -0.000091 0.000023 -0.000007 0.000048 -0.000002 9 N -0.000000 0.015495 0.012969 -0.010252 0.032358 0.935760 10 C 0.101673 -0.001534 -0.113484 0.036169 0.065517 -0.004074 11 C -0.008020 -0.043112 0.012263 -0.006934 -0.025901 -0.021273 12 C -0.180808 -0.016502 0.096269 -0.008126 -0.007695 0.007411 13 C 0.073604 -0.020293 -0.005391 -0.000966 0.009492 0.000767 14 C -0.001818 -0.069597 0.049307 -0.009702 0.024576 -0.005921 15 C -0.017666 -1.066536 -0.643999 0.069561 -0.062012 -0.017680 16 C -0.032261 0.006841 -0.008016 -0.000467 -0.000835 -0.000601 17 C 0.003492 0.002036 0.011315 0.000412 0.007507 0.000484 18 C 0.005567 -0.491151 0.654105 -0.138091 -0.401063 -0.439217 19 C 0.006401 0.000553 0.000642 -0.000035 0.000476 -0.000026 20 C -0.031774 -0.000279 0.004072 -0.000022 0.000483 0.000082 21 C -0.072088 0.000848 0.003777 -0.000117 0.000054 0.000029 22 C 0.002065 2.005808 -2.434453 -0.197321 -0.303878 -0.061344 23 C 0.014708 0.000091 -0.000419 0.000008 -0.000084 -0.000005 24 C 0.001525 0.540147 0.631489 -1.926159 -2.848222 0.621661 25 C 5.345561 0.000440 -0.001553 0.000064 -0.000533 -0.000059 26 C 0.000440 8.726196 -1.709273 0.797040 -0.792612 -0.073974 27 C -0.001553 -1.709273 9.430506 -0.435822 -0.263471 -0.398355 28 C 0.000064 0.797040 -0.435822 10.483845 -2.358718 -0.280675 29 C -0.000533 -0.792612 -0.263471 -2.358718 12.318614 0.854016 30 C -0.000059 -0.073974 -0.398355 -0.280675 0.854016 14.504736 31 C 0.000005 -0.799161 -0.510325 0.639820 -0.337884 -11.597116 32 H -0.001025 0.028991 -0.037697 0.001987 -0.010378 -0.001998 33 H -0.005218 0.001670 -0.022603 0.001998 -0.011991 0.000469 34 H -0.013424 -0.004011 -0.002144 -0.000064 -0.000663 0.000404 35 H 0.000064 0.006257 -0.008930 0.001520 -0.016501 -0.000193 36 H 0.001011 -0.000727 0.002834 -0.000234 0.001386 -0.000163 37 H -0.000165 -0.002551 0.012599 -0.000736 0.005153 0.001253 38 H -0.010143 -0.002065 0.001122 -0.000235 0.000571 0.001142 39 H 0.001866 0.000072 0.000849 -0.000030 0.000861 -0.000008 40 H -0.000021 -0.000021 0.000047 -0.000001 0.000009 0.000000 41 H -0.002119 -0.000007 0.000012 -0.000001 -0.000000 0.000002 42 H 0.026898 0.000126 -0.000077 -0.000005 -0.000040 -0.000022 43 H -0.000010 -0.003157 -0.062400 -0.016109 -0.012350 -0.004915 44 H 0.437283 0.000009 -0.000077 0.000006 -0.000093 -0.000006 45 H 0.000010 0.393076 0.004002 0.088301 -0.035326 -0.028382 46 H 0.000038 -0.031586 0.428150 -0.050957 0.242124 -0.059020 47 H 0.000001 -0.013097 0.017058 0.256397 0.069415 0.022678 48 H 0.000012 0.026453 0.019989 0.068857 0.202331 -0.001695 31 32 33 34 35 36 1 S -0.014359 -0.101104 -0.042117 -0.100088 0.015149 -0.010215 2 F 0.000000 0.004079 0.002616 -0.031055 0.000436 0.001465 3 F -0.000000 0.000030 0.000002 -0.000241 0.000015 -0.000587 4 O 0.000065 0.018376 0.011672 0.002934 -0.007066 0.005592 5 N 0.000034 -0.006602 0.140535 -0.037313 -0.002976 0.008932 6 N -0.001951 -0.010700 -0.020284 -0.018512 -0.014949 0.033034 7 N 0.000024 0.012051 -0.003351 0.022166 0.003713 0.002345 8 N 0.000000 -0.000101 0.012351 0.003053 -0.000022 -0.000067 9 N -0.776743 0.000001 0.000002 -0.000000 0.000003 0.000000 10 C 0.003938 -0.862727 0.057860 0.029650 -0.017186 0.152615 11 C -0.008882 0.738831 -0.066792 -0.016006 0.051309 -0.309246 12 C -0.001223 0.204801 0.044626 0.240846 0.008331 -0.117566 13 C 0.000299 -0.637250 -0.018088 0.118612 -0.064321 0.216398 14 C -0.000519 -0.289414 -0.035279 0.007469 0.369902 0.517752 15 C 0.058614 0.304619 -0.031280 0.177933 -0.011505 -0.175405 16 C -0.000098 0.006794 0.037019 0.029187 0.009064 0.043510 17 C 0.000216 -0.060183 0.083827 -0.066438 0.009987 0.068212 18 C 0.291882 0.291027 -0.031936 -0.131195 0.034490 0.003263 19 C 0.000001 0.419062 -0.021205 -0.037536 -0.006233 -0.055298 20 C 0.000011 0.045951 0.007918 -0.007296 0.004308 -0.056917 21 C -0.000021 -0.000240 -0.027559 0.012514 -0.000084 -0.002037 22 C -0.030017 -0.011246 0.014703 0.064849 -0.002453 -0.002529 23 C -0.000001 -0.011230 0.013680 0.002711 0.001576 0.047582 24 C -2.179241 0.030085 0.015779 -0.000832 0.014651 -0.002713 25 C 0.000005 -0.001025 -0.005218 -0.013424 0.000064 0.001011 26 C -0.799161 0.028991 0.001670 -0.004011 0.006257 -0.000727 27 C -0.510325 -0.037697 -0.022603 -0.002144 -0.008930 0.002834 28 C 0.639820 0.001987 0.001998 -0.000064 0.001520 -0.000234 29 C -0.337884 -0.010378 -0.011991 -0.000663 -0.016501 0.001386 30 C -11.597116 -0.001998 0.000469 0.000404 -0.000193 -0.000163 31 C 23.217876 -0.000311 -0.000333 0.000101 -0.000697 -0.000046 32 H -0.000311 0.752486 -0.012256 -0.014285 0.009722 -0.034809 33 H -0.000333 -0.012256 0.642320 -0.053879 -0.000707 0.004812 34 H 0.000101 -0.014285 -0.053879 0.579466 -0.000286 -0.000831 35 H -0.000697 0.009722 -0.000707 -0.000286 0.490676 -0.033913 36 H -0.000046 -0.034809 0.004812 -0.000831 -0.033913 0.593676 37 H 0.000302 -0.010401 -0.001997 0.000511 -0.027693 -0.041224 38 H 0.000121 -0.009841 -0.002500 0.006675 0.003448 -0.002757 39 H 0.000001 -0.000568 0.003280 -0.003494 -0.004981 0.001806 40 H 0.000000 -0.002776 -0.000010 -0.000738 -0.000079 -0.000849 41 H 0.000000 0.002001 -0.000464 0.001047 0.000568 -0.003653 42 H -0.000003 0.002278 -0.001780 -0.020172 0.000042 -0.000393 43 H 0.000024 -0.000003 -0.003770 0.003823 -0.000283 0.000110 44 H 0.000001 -0.000155 -0.000300 0.000398 -0.000016 0.000045 45 H 0.043453 0.000302 -0.000644 -0.000507 0.000185 -0.000054 46 H 0.067257 -0.001353 -0.008123 -0.000042 -0.006051 -0.000730 47 H -0.118880 0.000011 0.000010 0.000017 -0.000040 0.000003 48 H -0.128614 0.000085 0.000134 -0.000017 0.000559 0.000062 37 38 39 40 41 42 1 S 0.016725 -0.002704 -0.000504 0.001152 -0.000150 0.004579 2 F -0.000911 -0.000524 0.000884 -0.014466 0.000552 0.000665 3 F -0.000001 -0.000095 0.001031 -0.017821 -0.023304 -0.000099 4 O -0.001679 0.190642 0.017132 -0.000112 0.000112 0.000098 5 N -0.001461 -0.035976 0.003882 -0.001334 -0.003013 -0.115900 6 N -0.004647 -0.012807 0.002802 -0.000135 -0.000077 0.000270 7 N -0.002680 0.016162 -0.017464 -0.001868 -0.000612 -0.000238 8 N 0.000018 0.005373 -0.000750 0.000284 0.000208 -0.058202 9 N -0.000001 0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 C -0.171345 0.165614 -0.064962 0.023086 0.049307 -0.020605 11 C 0.018853 -0.097642 0.055722 0.001137 0.008933 0.006555 12 C 0.022515 -0.146490 0.001775 0.007523 0.025958 0.054620 13 C -0.033454 0.128844 -0.087480 0.058101 -0.004243 -0.027275 14 C 0.427278 0.025941 0.002814 0.005760 -0.000167 -0.000804 15 C 0.115956 0.036110 0.023372 -0.008444 0.005497 -0.000702 16 C -0.002586 0.012735 0.064121 -0.291372 -0.025089 0.017178 17 C -0.024991 0.025690 0.348780 0.046877 -0.005312 -0.005565 18 C -0.015862 -0.052146 0.005615 -0.000743 -0.000274 0.004693 19 C 0.017131 -0.025875 0.101140 0.775980 -0.073192 0.009440 20 C 0.002077 0.020823 -0.169048 -0.042126 0.566903 0.000319 21 C 0.000633 -0.002074 0.008444 -0.001409 -0.000102 0.443979 22 C -0.012738 0.010461 -0.000956 -0.000330 0.000076 -0.001608 23 C -0.006627 0.014865 0.020310 -0.291302 -0.232968 0.004956 24 C -0.004953 -0.008296 -0.000727 -0.000019 -0.000001 -0.000125 25 C -0.000165 -0.010143 0.001866 -0.000021 -0.002119 0.026898 26 C -0.002551 -0.002065 0.000072 -0.000021 -0.000007 0.000126 27 C 0.012599 0.001122 0.000849 0.000047 0.000012 -0.000077 28 C -0.000736 -0.000235 -0.000030 -0.000001 -0.000001 -0.000005 29 C 0.005153 0.000571 0.000861 0.000009 -0.000000 -0.000040 30 C 0.001253 0.001142 -0.000008 0.000000 0.000002 -0.000022 31 C 0.000302 0.000121 0.000001 0.000000 0.000000 -0.000003 32 H -0.010401 -0.009841 -0.000568 -0.002776 0.002001 0.002278 33 H -0.001997 -0.002500 0.003280 -0.000010 -0.000464 -0.001780 34 H 0.000511 0.006675 -0.003494 -0.000738 0.001047 -0.020172 35 H -0.027693 0.003448 -0.004981 -0.000079 0.000568 0.000042 36 H -0.041224 -0.002757 0.001806 -0.000849 -0.003653 -0.000393 37 H 0.552912 -0.001373 0.001733 0.000237 0.000181 -0.000036 38 H -0.001373 0.431431 -0.009806 -0.000038 0.000620 0.000423 39 H 0.001733 -0.009806 0.490331 0.002299 -0.019053 0.000752 40 H 0.000237 -0.000038 0.002299 0.490038 -0.001923 -0.000288 41 H 0.000181 0.000620 -0.019053 -0.001923 0.489749 -0.000279 42 H -0.000036 0.000423 0.000752 -0.000288 -0.000279 0.475546 43 H -0.001008 0.000107 -0.000025 -0.000011 0.000001 -0.000036 44 H 0.000014 -0.001078 0.000089 0.000007 -0.000093 0.000336 45 H 0.000308 0.000022 0.000012 0.000001 -0.000000 0.000009 46 H 0.002217 -0.004999 0.000657 0.000002 -0.000027 0.000040 47 H -0.000030 -0.000017 -0.000000 -0.000000 0.000000 -0.000000 48 H -0.000123 0.000155 -0.000013 -0.000000 -0.000000 0.000000 43 44 45 46 47 48 1 S -0.144628 -0.000036 0.046498 0.013334 -0.002860 -0.000696 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 -0.000295 -0.000892 0.000022 0.002330 -0.000002 -0.000145 5 N -0.000841 -0.001117 -0.000116 -0.001535 0.000004 -0.000058 6 N -0.010892 0.000102 0.002500 0.037660 -0.000141 -0.001474 7 N 0.000004 -0.064735 0.000061 -0.002365 -0.000003 0.000047 8 N 0.000012 -0.068192 -0.000004 -0.000051 0.000000 0.000000 9 N 0.000017 -0.000000 -0.000581 -0.001120 0.001640 0.002719 10 C 0.009625 0.018359 0.002075 0.012004 0.000097 0.000667 11 C -0.017861 0.001964 -0.000099 -0.007948 0.000117 0.000826 12 C -0.002081 -0.010464 -0.000876 0.005369 0.000007 -0.000730 13 C 0.005473 0.001478 -0.000218 -0.005071 0.000023 0.000126 14 C 0.002465 0.000457 -0.000264 -0.000217 -0.000000 0.000808 15 C 0.170419 -0.000170 -0.053515 -0.000525 0.004146 -0.003406 16 C 0.000430 -0.002387 0.000065 -0.006486 -0.000002 0.000084 17 C -0.001765 -0.004740 0.000134 0.005323 -0.000005 -0.000225 18 C -0.185712 0.000287 0.017958 -0.056133 -0.007609 0.003593 19 C -0.000557 0.000151 0.000022 0.000301 0.000000 -0.000002 20 C -0.000156 -0.002567 -0.000004 0.001243 -0.000000 -0.000047 21 C -0.000638 0.027639 0.000040 0.000269 -0.000002 -0.000015 22 C 0.568947 -0.000035 -0.077556 0.014011 0.020651 0.000420 23 C 0.000068 -0.000326 -0.000002 -0.000208 -0.000000 0.000001 24 C -0.040159 0.000140 -0.026967 -0.232005 0.042035 0.094542 25 C -0.000010 0.437283 0.000010 0.000038 0.000001 0.000012 26 C -0.003157 0.000009 0.393076 -0.031586 -0.013097 0.026453 27 C -0.062400 -0.000077 0.004002 0.428150 0.017058 0.019989 28 C -0.016109 0.000006 0.088301 -0.050957 0.256397 0.068857 29 C -0.012350 -0.000093 -0.035326 0.242124 0.069415 0.202331 30 C -0.004915 -0.000006 -0.028382 -0.059020 0.022678 -0.001695 31 C 0.000024 0.000001 0.043453 0.067257 -0.118880 -0.128614 32 H -0.000003 -0.000155 0.000302 -0.001353 0.000011 0.000085 33 H -0.003770 -0.000300 -0.000644 -0.008123 0.000010 0.000134 34 H 0.003823 0.000398 -0.000507 -0.000042 0.000017 -0.000017 35 H -0.000283 -0.000016 0.000185 -0.006051 -0.000040 0.000559 36 H 0.000110 0.000045 -0.000054 -0.000730 0.000003 0.000062 37 H -0.001008 0.000014 0.000308 0.002217 -0.000030 -0.000123 38 H 0.000107 -0.001078 0.000022 -0.004999 -0.000017 0.000155 39 H -0.000025 0.000089 0.000012 0.000657 -0.000000 -0.000013 40 H -0.000011 0.000007 0.000001 0.000002 -0.000000 -0.000000 41 H 0.000001 -0.000093 -0.000000 -0.000027 0.000000 -0.000000 42 H -0.000036 0.000336 0.000009 0.000040 -0.000000 0.000000 43 H 0.426271 -0.000001 -0.020252 0.001484 0.004436 -0.000245 44 H -0.000001 0.466175 0.000000 0.000004 0.000000 0.000002 45 H -0.020252 0.000000 0.569556 -0.007204 -0.032388 0.003763 46 H 0.001484 0.000004 -0.007204 0.546177 0.004070 -0.034078 47 H 0.004436 0.000000 -0.032388 0.004070 0.500760 -0.004391 48 H -0.000245 0.000002 0.003763 -0.034078 -0.004391 0.505843 Mulliken charges: 1 1 S -0.123473 2 F -0.120556 3 F -0.176164 4 O -0.182158 5 N 0.190636 6 N 0.321980 7 N -0.162324 8 N -0.203846 9 N -0.244001 10 C 1.026408 11 C 0.032062 12 C -1.170225 13 C 0.789300 14 C -0.908044 15 C 0.305290 16 C -1.337997 17 C 0.056432 18 C -0.183668 19 C 0.316971 20 C -0.155273 21 C -0.018094 22 C -0.137882 23 C -0.822933 24 C 1.111082 25 C -0.092983 26 C -0.495693 27 C -0.243297 28 C -0.712538 29 C -0.760172 30 C 2.045898 31 C -1.817624 32 H 0.255085 33 H 0.327182 34 H 0.256703 35 H 0.191193 36 H 0.146519 37 H 0.172666 38 H 0.330387 39 H 0.217436 40 H 0.265694 41 H 0.244394 42 H 0.200449 43 H 0.336501 44 H 0.202505 45 H 0.112582 46 H 0.133801 47 H 0.235893 48 H 0.243898 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.123473 2 F -0.120556 3 F -0.176164 4 O 0.148228 5 N 0.190636 6 N 0.321980 7 N -0.162324 8 N -0.203846 9 N -0.244001 10 C 1.026408 11 C 0.287146 12 C -0.586340 13 C 0.789300 14 C -0.397667 15 C 0.305290 16 C -1.337997 17 C 0.273868 18 C -0.183668 19 C 0.582665 20 C 0.089122 21 C 0.182355 22 C 0.198618 23 C -0.822933 24 C 1.111082 25 C 0.109522 26 C -0.383111 27 C -0.109497 28 C -0.476644 29 C -0.516274 30 C 2.045898 31 C -1.817624 Electronic spatial extent (au): = 17594.1539 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1643 Y= -3.7228 Z= 5.4209 Tot= 8.3615 Quadrupole moment (field-independent basis, Debye-Ang): XX= -267.1510 YY= -196.7151 ZZ= -171.6788 XY= -6.3071 XZ= 27.1676 YZ= -6.6744 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.3027 YY= 15.1332 ZZ= 40.1695 XY= -6.3071 XZ= 27.1676 YZ= -6.6744 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -628.6755 YYY= -1.4456 ZZZ= -38.6337 XYY= 19.4370 XXY= -149.9614 XXZ= 236.8618 XZZ= -25.7584 YZZ= 13.2755 YYZ= -39.2475 XYZ= 25.9567 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27520.0670 YYYY= -3248.1336 ZZZZ= -1981.6014 XXXY= -928.7448 XXXZ= 1677.7131 YYYX= 365.0112 YYYZ= 4.0639 ZZZX= 46.3490 ZZZY= 137.7305 XXYY= -4121.0057 XXZZ= -3531.7435 YYZZ= -859.6338 XXYZ= 67.1379 YYXZ= 71.1019 ZZXY= -56.6238 N-N= 3.077250242013D+03 E-N=-1.036236333985D+04 KE= 1.789719794836D+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 0.001209006 0.000615276 -0.001391667 2 9 -0.000366181 -0.000249423 -0.001100531 3 9 -0.003382990 -0.000552726 -0.000800171 4 8 0.001430130 0.001537369 -0.001951327 5 7 -0.002059897 0.001341911 0.001211716 6 7 0.000826206 0.000438373 -0.001781727 7 7 -0.000986988 0.001544364 0.000443011 8 7 -0.000170631 0.001225898 -0.001125361 9 7 0.001606191 0.000543611 -0.000724954 10 6 -0.001428104 -0.001069045 0.002377966 11 6 -0.000384260 -0.000058606 0.000469384 12 6 0.000169851 -0.001171276 0.000690882 13 6 0.000157490 0.000079575 -0.000563842 14 6 -0.000291863 -0.000112945 0.000383136 15 6 -0.001723051 -0.000872370 0.002369383 16 6 0.000207179 -0.000192960 0.001238028 17 6 0.000568379 0.000017667 0.000349312 18 6 0.000406540 -0.000038231 0.000690961 19 6 -0.000694076 -0.000127474 -0.000082983 20 6 -0.001137905 -0.000026105 -0.000700858 21 6 0.001713221 -0.004628537 0.002375741 22 6 -0.000197184 -0.000243533 0.000050088 23 6 0.004894322 0.000771137 0.001294965 24 6 -0.000720617 -0.000124748 0.000315027 25 6 0.001437118 0.001307814 -0.003124316 26 6 0.000629323 -0.000351762 0.001111465 27 6 0.000489882 0.000178964 -0.000314509 28 6 0.001098975 -0.000146255 0.000869674 29 6 -0.000304559 0.000616947 -0.002020421 30 6 -0.000043674 -0.000023611 0.000065893 31 6 -0.002756953 -0.000856564 0.001090118 32 1 0.000409704 0.000092860 -0.000511034 33 1 -0.000398479 0.000351393 0.000488882 34 1 0.000329923 0.000332832 -0.000335364 35 1 -0.000043126 -0.000478210 -0.000392758 36 1 0.000127694 -0.000028444 0.000015784 37 1 -0.000136479 0.000150080 0.000041729 38 1 -0.000784264 -0.000120388 -0.000307230 39 1 -0.000698209 0.000069170 -0.000309456 40 1 0.000095096 -0.000020411 0.000220485 41 1 0.000339387 0.000068267 -0.000233126 42 1 0.000328645 -0.000078033 -0.000077411 43 1 0.000004145 -0.000090538 0.000207302 44 1 0.000049767 0.000057190 -0.000237329 45 1 0.000157903 0.000229406 -0.000275913 46 1 0.000799651 0.000340363 -0.000394557 47 1 -0.000378415 -0.000192549 0.000398234 48 1 -0.000397822 -0.000055725 -0.000012317 ------------------------------------------------------------------- Cartesian Forces: Max 0.004894322 RMS 0.001076587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003683635 RMS 0.000671445 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=-8.80572723D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09779388 RMS(Int)= 0.00295749 Iteration 2 RMS(Cart)= 0.00547650 RMS(Int)= 0.00001018 Iteration 3 RMS(Cart)= 0.00001560 RMS(Int)= 0.00000689 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33858 -0.00104 0.00000 -0.00349 -0.00349 3.33510 R2 3.25930 -0.00107 0.00000 -0.00371 -0.00371 3.25559 R3 2.58359 -0.00112 0.00000 -0.00217 -0.00217 2.58142 R4 2.55235 0.00352 0.00000 0.00640 0.00640 2.55875 R5 2.67242 0.00263 0.00000 0.00605 0.00605 2.67847 R6 1.84084 0.00000 0.00000 0.00001 0.00001 1.84084 R7 2.56966 0.00181 0.00000 0.00306 0.00306 2.57272 R8 2.75425 0.00062 0.00000 0.00166 0.00166 2.75590 R9 2.54916 -0.00259 0.00000 -0.00482 -0.00482 2.54434 R10 2.44569 0.00249 0.00000 0.00385 0.00385 2.44954 R11 2.61087 0.00154 0.00000 0.00335 0.00334 2.61421 R12 2.50364 -0.00112 0.00000 -0.00189 -0.00189 2.50174 R13 2.49827 0.00368 0.00000 0.00621 0.00621 2.50448 R14 2.56360 0.00143 0.00000 0.00296 0.00296 2.56655 R15 2.18461 0.00184 0.00000 0.00141 0.00141 2.18603 R16 2.97409 0.00065 0.00000 0.00253 0.00253 2.97662 R17 2.93613 0.00046 0.00000 0.00169 0.00169 2.93782 R18 2.91728 0.00017 0.00000 0.00062 0.00062 2.91789 R19 2.90811 0.00023 0.00000 0.00081 0.00081 2.90892 R20 2.85573 0.00074 0.00000 0.00236 0.00236 2.85809 R21 2.06436 -0.00063 0.00000 -0.00183 -0.00183 2.06253 R22 2.06092 -0.00027 0.00000 -0.00077 -0.00077 2.06014 R23 2.05614 -0.00052 0.00000 -0.00149 -0.00149 2.05465 R24 2.63559 0.00038 0.00000 0.00084 0.00084 2.63643 R25 2.64390 0.00044 0.00000 0.00100 0.00100 2.64490 R26 2.05756 0.00006 0.00000 0.00018 0.00018 2.05774 R27 2.06279 -0.00012 0.00000 -0.00034 -0.00034 2.06246 R28 2.06386 -0.00017 0.00000 -0.00049 -0.00049 2.06336 R29 2.61702 -0.00010 0.00000 -0.00022 -0.00022 2.61680 R30 2.63115 0.00005 0.00000 0.00011 0.00011 2.63126 R31 2.04390 -0.00020 0.00000 -0.00055 -0.00055 2.04334 R32 2.59389 -0.00023 0.00000 -0.00062 -0.00062 2.59327 R33 2.78567 0.00016 0.00000 0.00044 0.00044 2.78611 R34 2.61831 -0.00021 0.00000 -0.00048 -0.00048 2.61784 R35 2.04407 0.00011 0.00000 0.00030 0.00030 2.04437 R36 2.61666 -0.00018 0.00000 -0.00040 -0.00040 2.61626 R37 2.04522 0.00011 0.00000 0.00030 0.00030 2.04552 R38 2.03952 -0.00016 0.00000 -0.00046 -0.00046 2.03907 R39 2.03722 0.00017 0.00000 0.00046 0.00046 2.03768 R40 2.65322 0.00099 0.00000 0.00219 0.00219 2.65541 R41 2.65239 0.00141 0.00000 0.00311 0.00311 2.65550 R42 2.03919 0.00021 0.00000 0.00057 0.00057 2.03976 R43 2.61902 -0.00041 0.00000 -0.00086 -0.00086 2.61816 R44 2.04709 -0.00034 0.00000 -0.00095 -0.00095 2.04613 R45 2.62186 -0.00052 0.00000 -0.00108 -0.00108 2.62077 R46 2.04462 -0.00044 0.00000 -0.00123 -0.00123 2.04339 R47 2.65202 0.00098 0.00000 0.00218 0.00218 2.65420 R48 2.04652 -0.00009 0.00000 -0.00024 -0.00024 2.04628 R49 2.64939 0.00069 0.00000 0.00153 0.00153 2.65092 R50 2.04675 -0.00003 0.00000 -0.00007 -0.00007 2.04668 R51 2.70188 -0.00124 0.00000 -0.00302 -0.00302 2.69887 A1 1.55521 0.00103 0.00000 0.00308 0.00308 1.55829 A2 1.89343 -0.00030 0.00000 -0.00184 -0.00184 1.89160 A3 2.10266 -0.00021 0.00000 -0.00051 -0.00052 2.10214 A4 1.90360 0.00056 0.00000 0.00158 0.00157 1.90518 A5 2.27691 -0.00035 0.00000 -0.00103 -0.00104 2.27587 A6 1.96900 -0.00077 0.00000 -0.00164 -0.00164 1.96736 A7 1.79505 0.00163 0.00000 0.00563 0.00563 1.80068 A8 1.79622 0.00131 0.00000 0.00728 0.00728 1.80349 A9 1.87065 0.00078 0.00000 0.00668 0.00668 1.87732 A10 1.90324 -0.00032 0.00000 -0.00211 -0.00212 1.90113 A11 1.92677 -0.00047 0.00000 -0.00497 -0.00496 1.92180 A12 1.92234 -0.00024 0.00000 0.00018 0.00018 1.92252 A13 1.90373 -0.00032 0.00000 -0.00162 -0.00162 1.90211 A14 1.93604 0.00056 0.00000 0.00198 0.00198 1.93802 A15 1.94475 0.00032 0.00000 0.00454 0.00450 1.94925 A16 1.97876 0.00025 0.00000 0.00575 0.00572 1.98447 A17 1.85505 -0.00018 0.00000 -0.00394 -0.00392 1.85112 A18 1.91929 -0.00006 0.00000 0.00321 0.00316 1.92245 A19 1.89576 -0.00037 0.00000 -0.00817 -0.00816 1.88759 A20 1.86573 -0.00003 0.00000 -0.00270 -0.00269 1.86305 A21 1.96147 -0.00029 0.00000 -0.00096 -0.00096 1.96051 A22 1.88892 -0.00052 0.00000 -0.00681 -0.00680 1.88212 A23 1.87384 0.00030 0.00000 0.00337 0.00336 1.87720 A24 1.89014 0.00059 0.00000 0.00341 0.00340 1.89354 A25 1.94382 0.00014 0.00000 0.00309 0.00309 1.94691 A26 1.90439 -0.00026 0.00000 -0.00254 -0.00254 1.90185 A27 2.15451 -0.00023 0.00000 -0.00102 -0.00102 2.15349 A28 2.10633 0.00028 0.00000 0.00100 0.00100 2.10733 A29 2.02225 -0.00005 0.00000 -0.00002 -0.00002 2.02223 A30 1.92487 0.00095 0.00000 0.00677 0.00677 1.93164 A31 1.93360 -0.00006 0.00000 -0.00071 -0.00072 1.93288 A32 1.91642 -0.00030 0.00000 -0.00239 -0.00239 1.91402 A33 1.90156 -0.00036 0.00000 -0.00119 -0.00119 1.90037 A34 1.89690 -0.00026 0.00000 -0.00097 -0.00097 1.89593 A35 1.88973 0.00000 0.00000 -0.00166 -0.00167 1.88806 A36 1.97713 -0.00048 0.00000 -0.00128 -0.00129 1.97584 A37 2.10382 -0.00026 0.00000 -0.00145 -0.00147 2.10235 A38 2.20181 0.00073 0.00000 0.00248 0.00247 2.20427 A39 2.08437 0.00016 0.00000 0.00058 0.00057 2.08494 A40 2.03276 -0.00013 0.00000 -0.00056 -0.00057 2.03218 A41 2.16605 -0.00002 0.00000 -0.00000 -0.00001 2.16604 A42 2.13520 0.00010 0.00000 0.00063 0.00063 2.13583 A43 2.05721 0.00069 0.00000 0.00431 0.00431 2.06151 A44 2.09073 -0.00079 0.00000 -0.00490 -0.00490 2.08583 A45 1.99547 0.00015 0.00000 0.00061 0.00060 1.99607 A46 2.07692 0.00159 0.00000 0.00633 0.00633 2.08325 A47 2.21079 -0.00173 0.00000 -0.00692 -0.00692 2.20387 A48 2.04518 -0.00030 0.00000 -0.00143 -0.00143 2.04376 A49 2.11382 -0.00007 0.00000 -0.00065 -0.00065 2.11317 A50 2.12418 0.00037 0.00000 0.00208 0.00208 2.12626 A51 2.06758 -0.00051 0.00000 -0.00226 -0.00226 2.06532 A52 2.12107 -0.00016 0.00000 -0.00142 -0.00142 2.11965 A53 2.09453 0.00066 0.00000 0.00368 0.00368 2.09821 A54 1.92894 -0.00137 0.00000 -0.00564 -0.00564 1.92330 A55 2.14657 0.00042 0.00000 0.00113 0.00113 2.14770 A56 2.20766 0.00096 0.00000 0.00450 0.00450 2.21217 A57 1.92792 0.00007 0.00000 -0.00075 -0.00075 1.92717 A58 2.10363 -0.00018 0.00000 -0.00056 -0.00056 2.10308 A59 2.25162 0.00011 0.00000 0.00130 0.00130 2.25293 A60 2.06792 -0.00027 0.00000 -0.00103 -0.00103 2.06690 A61 2.08516 -0.00052 0.00000 -0.00205 -0.00205 2.08312 A62 2.13010 0.00079 0.00000 0.00307 0.00307 2.13317 A63 2.12608 -0.00148 0.00000 -0.00595 -0.00595 2.12014 A64 2.08879 0.00141 0.00000 0.00559 0.00559 2.09438 A65 2.06831 0.00007 0.00000 0.00036 0.00036 2.06867 A66 2.00094 -0.00212 0.00000 -0.00885 -0.00885 1.99209 A67 2.12537 0.00093 0.00000 0.00360 0.00360 2.12897 A68 2.15687 0.00119 0.00000 0.00525 0.00525 2.16212 A69 2.11223 -0.00008 0.00000 -0.00025 -0.00025 2.11198 A70 2.09953 0.00021 0.00000 0.00120 0.00120 2.10073 A71 2.07139 -0.00013 0.00000 -0.00093 -0.00093 2.07045 A72 2.10947 0.00033 0.00000 0.00158 0.00158 2.11105 A73 2.07340 0.00070 0.00000 0.00458 0.00458 2.07797 A74 2.10031 -0.00103 0.00000 -0.00616 -0.00616 2.09416 A75 2.09489 -0.00053 0.00000 -0.00229 -0.00228 2.09261 A76 2.10004 -0.00032 0.00000 -0.00253 -0.00253 2.09751 A77 2.08825 0.00086 0.00000 0.00481 0.00481 2.09306 A78 2.09716 -0.00093 0.00000 -0.00407 -0.00407 2.09309 A79 2.09830 0.00005 0.00000 -0.00051 -0.00051 2.09779 A80 2.08772 0.00087 0.00000 0.00459 0.00459 2.09231 A81 2.08429 0.00114 0.00000 0.00468 0.00468 2.08897 A82 2.09760 -0.00037 0.00000 -0.00154 -0.00154 2.09606 A83 2.10129 -0.00077 0.00000 -0.00314 -0.00314 2.09816 A84 3.14024 0.00003 0.00000 0.00168 0.00168 3.14191 A85 3.14117 -0.00001 0.00000 -0.00072 -0.00072 3.14045 D1 0.00873 -0.00004 0.00000 -0.00111 -0.00111 0.00762 D2 3.12069 -0.00013 0.00000 -0.00964 -0.00963 3.11106 D3 -0.00681 0.00006 0.00000 0.00314 0.00314 -0.00367 D4 3.13155 0.00003 0.00000 0.00163 0.00163 3.13317 D5 -2.73815 -0.00054 0.00000 -0.03173 -0.03173 -2.76988 D6 -0.65750 -0.00055 0.00000 -0.02888 -0.02888 -0.68638 D7 1.47368 -0.00036 0.00000 -0.03097 -0.03096 1.44272 D8 3.13525 -0.00001 0.00000 0.00062 0.00060 3.13586 D9 -0.00072 -0.00011 0.00000 -0.00550 -0.00552 -0.00624 D10 -1.02239 -0.00006 0.00000 -0.00095 -0.00095 -1.02334 D11 1.06404 0.00015 0.00000 -0.00179 -0.00179 1.06226 D12 3.11753 -0.00026 0.00000 -0.00655 -0.00655 3.11098 D13 2.11223 0.00007 0.00000 0.00667 0.00666 2.11889 D14 -2.08453 0.00028 0.00000 0.00582 0.00582 -2.07871 D15 -0.03105 -0.00013 0.00000 0.00107 0.00106 -0.02998 D16 -0.00305 0.00012 0.00000 0.00592 0.00591 0.00285 D17 -3.13993 0.00014 0.00000 0.00635 0.00635 -3.13359 D18 -3.13828 0.00001 0.00000 -0.00102 -0.00103 -3.13932 D19 0.00802 0.00002 0.00000 -0.00059 -0.00059 0.00743 D20 -0.00810 0.00000 0.00000 -0.00125 -0.00126 -0.00936 D21 -3.11808 0.00012 0.00000 0.00793 0.00794 -3.11014 D22 0.00273 0.00005 0.00000 0.00384 0.00385 0.00657 D23 -3.13428 0.00000 0.00000 0.00018 0.00016 -3.13411 D24 0.00430 0.00006 0.00000 0.00349 0.00348 0.00778 D25 3.14113 0.00008 0.00000 0.00347 0.00347 -3.13859 D26 0.00529 -0.00007 0.00000 -0.00350 -0.00350 0.00179 D27 -3.14122 -0.00009 0.00000 -0.00396 -0.00398 3.13799 D28 -0.00609 0.00001 0.00000 -0.00009 -0.00009 -0.00618 D29 3.14036 -0.00001 0.00000 -0.00007 -0.00007 3.14029 D30 -0.87591 -0.00035 0.00000 -0.06033 -0.06034 -0.93625 D31 1.30047 0.00003 0.00000 -0.04796 -0.04794 1.25252 D32 -2.93822 0.00003 0.00000 -0.05059 -0.05059 -2.98881 D33 -2.94422 -0.00029 0.00000 -0.06181 -0.06182 -3.00605 D34 -0.76785 0.00009 0.00000 -0.04943 -0.04942 -0.81727 D35 1.27665 0.00008 0.00000 -0.05207 -0.05207 1.22458 D36 1.21029 -0.00063 0.00000 -0.06333 -0.06334 1.14695 D37 -2.89652 -0.00026 0.00000 -0.05095 -0.05094 -2.94746 D38 -0.85202 -0.00026 0.00000 -0.05359 -0.05359 -0.90561 D39 1.15626 -0.00080 0.00000 -0.07280 -0.07280 1.08345 D40 -0.92946 -0.00037 0.00000 -0.06600 -0.06600 -0.99546 D41 -3.02357 -0.00051 0.00000 -0.06694 -0.06694 -3.09051 D42 -3.07873 -0.00017 0.00000 -0.06585 -0.06586 3.13860 D43 1.11874 0.00026 0.00000 -0.05906 -0.05906 1.05968 D44 -0.97537 0.00011 0.00000 -0.06000 -0.06000 -1.03537 D45 -0.96931 -0.00036 0.00000 -0.06647 -0.06648 -1.03579 D46 -3.05503 0.00007 0.00000 -0.05968 -0.05967 -3.11470 D47 1.13405 -0.00007 0.00000 -0.06062 -0.06062 1.07343 D48 -3.07895 -0.00010 0.00000 -0.11021 -0.11021 3.09403 D49 0.07866 -0.00006 0.00000 -0.10723 -0.10722 -0.02856 D50 1.15317 -0.00059 0.00000 -0.11446 -0.11446 1.03871 D51 -1.97241 -0.00054 0.00000 -0.11147 -0.11147 -2.08388 D52 -0.96720 -0.00044 0.00000 -0.11488 -0.11488 -1.08207 D53 2.19041 -0.00040 0.00000 -0.11189 -0.11189 2.07852 D54 1.12500 0.00030 0.00000 0.01267 0.01268 1.13768 D55 -0.98177 0.00015 0.00000 0.01015 0.01015 -0.97161 D56 -3.06828 0.00038 0.00000 0.01419 0.01420 -3.05408 D57 -1.08433 -0.00023 0.00000 -0.00065 -0.00066 -1.08499 D58 3.09208 -0.00037 0.00000 -0.00318 -0.00318 3.08890 D59 1.00557 -0.00014 0.00000 0.00087 0.00087 1.00644 D60 -3.12050 0.00004 0.00000 0.00550 0.00550 -3.11500 D61 1.05591 -0.00010 0.00000 0.00298 0.00298 1.05889 D62 -1.03060 0.00013 0.00000 0.00703 0.00702 -1.02357 D63 1.92568 -0.00015 0.00000 0.00004 0.00003 1.92571 D64 -1.24964 -0.00028 0.00000 -0.00975 -0.00976 -1.25940 D65 -2.16744 0.00042 0.00000 0.01292 0.01293 -2.15451 D66 0.94043 0.00029 0.00000 0.00314 0.00314 0.94357 D67 -0.11256 -0.00006 0.00000 0.00337 0.00337 -0.10919 D68 2.99531 -0.00019 0.00000 -0.00642 -0.00642 2.98889 D69 0.01345 -0.00022 0.00000 -0.00900 -0.00900 0.00445 D70 -3.13028 -0.00001 0.00000 0.00007 0.00006 -3.13022 D71 3.13974 -0.00026 0.00000 -0.01184 -0.01184 3.12790 D72 -0.00400 -0.00005 0.00000 -0.00278 -0.00278 -0.00677 D73 3.13012 0.00003 0.00000 0.00088 0.00088 3.13100 D74 -0.00183 -0.00008 0.00000 -0.00411 -0.00412 -0.00594 D75 0.00338 0.00007 0.00000 0.00366 0.00366 0.00704 D76 -3.12857 -0.00004 0.00000 -0.00133 -0.00134 -3.12991 D77 -3.14152 0.00021 0.00000 0.00907 0.00906 -3.13245 D78 0.00101 0.00017 0.00000 0.00740 0.00740 0.00842 D79 0.00216 0.00000 0.00000 0.00025 0.00025 0.00241 D80 -3.13849 -0.00004 0.00000 -0.00142 -0.00141 -3.13991 D81 -0.00106 -0.00004 0.00000 -0.00202 -0.00202 -0.00308 D82 -3.14135 -0.00003 0.00000 -0.00144 -0.00144 3.14040 D83 3.13071 0.00007 0.00000 0.00310 0.00309 3.13380 D84 -0.00958 0.00009 0.00000 0.00368 0.00367 -0.00590 D85 0.00398 -0.00008 0.00000 -0.00460 -0.00460 -0.00063 D86 -3.13403 -0.00005 0.00000 -0.00292 -0.00291 -3.13695 D87 3.14056 -0.00002 0.00000 -0.00057 -0.00058 3.13998 D88 0.00256 0.00001 0.00000 0.00112 0.00111 0.00367 D89 -3.02069 -0.00001 0.00000 -0.00086 -0.00086 -3.02156 D90 0.12211 0.00001 0.00000 -0.00028 -0.00027 0.12184 D91 0.12611 -0.00007 0.00000 -0.00505 -0.00505 0.12106 D92 -3.01427 -0.00006 0.00000 -0.00446 -0.00446 -3.01873 D93 3.14139 0.00002 0.00000 0.00067 0.00067 -3.14113 D94 0.00047 0.00003 0.00000 0.00161 0.00161 0.00208 D95 -0.00115 0.00005 0.00000 0.00234 0.00234 0.00119 D96 3.14112 0.00007 0.00000 0.00328 0.00328 -3.13879 D97 3.14129 0.00000 0.00000 0.00020 0.00020 3.14149 D98 -0.00098 -0.00001 0.00000 -0.00075 -0.00076 -0.00174 D99 -0.00158 -0.00001 0.00000 -0.00038 -0.00038 -0.00197 D100 3.13933 -0.00003 0.00000 -0.00133 -0.00133 3.13799 D101 -3.13491 -0.00000 0.00000 -0.00017 -0.00017 -3.13508 D102 0.01606 -0.00005 0.00000 -0.00202 -0.00202 0.01404 D103 0.00549 -0.00002 0.00000 -0.00075 -0.00075 0.00474 D104 -3.12673 -0.00006 0.00000 -0.00260 -0.00260 -3.12933 D105 3.13560 0.00001 0.00000 0.00060 0.00059 3.13619 D106 -0.00550 0.00003 0.00000 0.00116 0.00116 -0.00434 D107 -0.00483 0.00002 0.00000 0.00117 0.00117 -0.00366 D108 3.13726 0.00004 0.00000 0.00173 0.00173 3.13899 D109 -0.00258 -0.00000 0.00000 -0.00002 -0.00002 -0.00260 D110 -3.13950 -0.00002 0.00000 -0.00082 -0.00082 -3.14032 D111 3.12978 0.00004 0.00000 0.00182 0.00181 3.13160 D112 -0.00714 0.00002 0.00000 0.00101 0.00101 -0.00613 D113 0.00127 -0.00002 0.00000 -0.00083 -0.00083 0.00044 D114 -3.13979 0.00000 0.00000 0.00017 0.00017 -3.13962 D115 -3.14082 -0.00003 0.00000 -0.00140 -0.00140 3.14097 D116 0.00130 -0.00001 0.00000 -0.00040 -0.00040 0.00090 D117 -0.00108 0.00001 0.00000 0.00037 0.00037 -0.00071 D118 -3.14122 -0.00001 0.00000 -0.00071 -0.00071 3.14126 D119 3.13587 0.00002 0.00000 0.00115 0.00115 3.13702 D120 -0.00427 0.00000 0.00000 0.00007 0.00007 -0.00419 D121 0.00173 0.00000 0.00000 0.00005 0.00005 0.00178 D122 -3.14132 0.00002 0.00000 0.00113 0.00113 -3.14019 D123 -3.14039 -0.00002 0.00000 -0.00095 -0.00095 -3.14133 D124 -0.00025 0.00000 0.00000 0.00013 0.00013 -0.00012 Item Value Threshold Converged? Maximum Force 0.003684 0.000450 NO RMS Force 0.000671 0.000300 NO Maximum Displacement 0.598231 0.001800 NO RMS Displacement 0.098688 0.001200 NO Predicted change in Energy=-5.043580D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755345 -1.686900 2.585184 2 9 0 -3.555067 -1.355657 1.705509 3 9 0 -7.047176 -1.274963 -1.426384 4 8 0 -0.936873 0.306959 -1.274730 5 7 0 -2.117308 2.106735 0.696994 6 7 0 1.548829 -1.007219 0.238622 7 7 0 -1.716329 2.819020 -0.391741 8 7 0 -3.379802 3.897553 0.674748 9 7 0 8.687408 0.924604 -1.650259 10 6 0 -1.604511 -0.199153 -0.131449 11 6 0 -0.899518 -1.548700 0.272078 12 6 0 -1.482271 0.834987 1.022881 13 6 0 -3.084748 -0.485768 -0.464527 14 6 0 -0.830381 -2.530358 -0.911607 15 6 0 0.475309 -1.360251 0.873576 16 6 0 -3.982568 -1.043255 0.446268 17 6 0 -3.597810 -0.211040 -1.737413 18 6 0 2.662462 -0.958200 1.057866 19 6 0 -5.309080 -1.318412 0.159585 20 6 0 -4.923281 -0.467419 -2.078273 21 6 0 -3.109556 2.771241 1.318835 22 6 0 2.418857 -1.296567 2.365295 23 6 0 -5.754342 -1.017321 -1.117186 24 6 0 3.963066 -0.563035 0.486933 25 6 0 -2.506648 3.880774 -0.365405 26 6 0 5.147177 -0.634777 1.240107 27 6 0 4.037355 -0.100128 -0.837781 28 6 0 6.363139 -0.253672 0.696298 29 6 0 5.249298 0.282768 -1.392710 30 6 0 6.423220 0.209786 -0.628216 31 6 0 7.674349 0.604122 -1.192901 32 1 0 -1.523758 -1.995213 1.048094 33 1 0 -0.424614 1.026779 1.204736 34 1 0 -1.937252 0.466484 1.939047 35 1 0 -0.193237 -2.135778 -1.701593 36 1 0 -1.825728 -2.714742 -1.319591 37 1 0 -0.418344 -3.483746 -0.574722 38 1 0 -1.113764 1.262958 -1.335636 39 1 0 -2.930198 0.211505 -2.475614 40 1 0 -5.963478 -1.750417 0.904903 41 1 0 -5.304634 -0.247967 -3.067256 42 1 0 -3.588834 2.409215 2.215233 43 1 0 3.104383 -1.334434 3.196766 44 1 0 -2.444918 4.658052 -1.111808 45 1 0 5.125968 -0.997784 2.259989 46 1 0 3.131775 -0.043730 -1.425985 47 1 0 7.267599 -0.315569 1.288472 48 1 0 5.292091 0.639451 -2.414452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.411712 0.000000 3 F 8.783035 4.691491 0.000000 4 O 4.662403 4.301285 6.313580 0.000000 5 N 5.119479 3.882320 6.344148 2.918958 0.000000 6 N 2.568645 5.321928 8.759865 3.193119 4.831912 7 N 5.939239 5.020691 6.800670 2.774468 1.361425 8 N 7.206616 5.356248 6.679769 4.760329 2.191213 9 N 9.363575 12.897246 15.889158 9.651388 11.119754 10 C 3.893893 2.918318 5.697089 1.417386 2.503278 11 C 2.847479 3.023893 6.383839 2.416087 3.876309 12 C 3.715862 3.092149 6.435756 2.419770 1.458361 13 C 5.048740 2.384735 4.153171 2.428624 3.001024 14 C 3.931093 3.956403 6.363140 2.862441 5.074092 15 C 1.764857 4.115345 7.866694 3.064158 4.332764 16 C 5.238040 1.366030 3.598936 3.749822 3.669400 17 C 6.309751 3.628454 3.623093 2.750088 3.672914 18 C 2.549666 6.263791 10.027408 4.471782 5.689487 19 C 6.541909 2.338340 2.353330 4.880091 4.712521 20 C 7.448608 4.120435 2.363899 4.139661 4.711885 21 C 6.034577 4.168846 6.277965 4.185668 1.346406 22 C 1.722783 6.010538 10.197209 5.204037 5.911217 23 C 7.518770 3.594285 1.354032 4.998654 5.126303 24 C 3.994396 7.657382 11.197904 5.279180 6.644001 25 C 7.095461 5.727833 6.951524 4.007894 2.104160 26 C 4.712153 8.744445 12.498891 6.650333 7.783548 27 C 5.000612 8.104908 11.162147 5.009948 6.716075 28 C 6.088463 10.030138 13.615629 7.582178 8.802812 29 C 6.316553 9.476298 12.394795 6.187343 7.871506 30 C 6.785879 10.366440 13.575460 7.389072 8.848458 31 C 8.209465 11.761857 14.842802 8.616736 10.084944 32 H 2.766227 2.228775 6.095076 3.322641 4.159513 33 H 3.265271 3.965666 7.488600 2.632166 2.071067 34 H 3.507796 2.447868 6.361610 3.369654 2.065319 35 H 4.413362 4.849622 6.913264 2.588855 5.239675 36 H 4.792251 3.740181 5.417369 3.150041 5.234337 37 H 3.819844 4.423488 7.038854 3.889515 5.979734 38 H 5.250529 4.697410 6.454042 0.974133 2.418810 39 H 6.542082 4.508685 4.501109 2.329073 3.783930 40 H 6.926035 2.568511 2.614451 5.852380 5.451043 41 H 8.410943 5.202619 2.604541 4.753781 5.465643 42 H 5.982216 3.799371 6.228537 4.861298 2.135868 43 H 2.452803 6.824410 11.154874 6.246614 6.734729 44 H 8.010483 6.733083 7.515346 4.607902 3.144568 45 H 4.436550 8.706083 12.722092 7.138251 8.034055 46 H 4.943369 7.499417 10.253145 4.086533 6.056766 47 H 6.780225 10.880523 14.601495 8.618056 9.710504 48 H 7.140751 9.961262 12.525924 6.341097 8.169040 6 7 8 9 10 6 N 0.000000 7 N 5.069390 0.000000 8 N 6.966950 2.251172 0.000000 9 N 7.632766 10.649433 12.643640 0.000000 10 C 3.276198 3.031439 4.537027 10.463900 0.000000 11 C 2.507733 4.492750 5.997968 10.085721 1.575158 12 C 3.632678 2.447922 3.619548 10.515516 1.554627 13 C 4.715545 3.577638 4.538558 11.915484 1.544083 14 C 3.050183 5.447110 7.094654 10.152373 2.577293 15 C 1.296242 4.885756 6.522724 8.889818 2.585319 16 C 5.535410 4.555794 4.982681 12.992158 2.588709 17 C 5.570144 3.812094 4.769337 12.337903 2.559785 18 C 1.383381 5.961758 7.761061 6.868687 4.494183 19 C 6.865421 5.507283 5.585141 14.290148 3.880886 20 C 6.895476 4.891790 5.386505 13.688381 3.856984 21 C 6.094601 2.206680 1.325315 12.304225 3.632041 22 C 2.315904 6.452834 7.966259 7.768720 4.860611 23 C 7.427962 5.616879 5.745037 14.581474 4.343060 24 C 2.467286 6.668275 8.593593 5.394447 5.613619 25 C 6.379985 1.323865 1.358160 11.648892 4.185020 26 C 3.753638 7.854894 9.673212 4.828987 6.903349 27 C 2.859059 6.467245 8.560574 4.830444 5.686771 28 C 4.894373 8.712236 10.590469 3.506692 8.010717 29 C 4.244854 7.480272 9.581358 3.506977 6.985537 30 C 5.098254 8.550805 10.554458 2.584973 8.053476 31 C 6.493664 9.681552 11.684565 1.156795 9.373856 32 H 3.327487 5.028623 6.189424 10.957844 2.150273 33 H 2.994161 2.725691 4.153958 9.549366 2.163436 34 H 4.149218 3.319007 3.930857 11.223921 2.200169 35 H 2.841280 5.346545 7.225114 9.393318 2.864885 36 H 4.090391 5.612076 7.079194 11.130149 2.790844 37 H 3.265652 6.437632 8.050775 10.173743 3.520232 38 H 3.836846 1.917120 4.014681 9.812056 1.956698 39 H 5.377178 3.551780 4.869690 11.668697 2.724187 40 H 7.578326 6.371759 6.215136 15.110693 4.741417 41 H 7.646911 5.425931 5.907022 14.112408 4.723585 42 H 6.478780 3.235820 2.152193 12.955779 4.030885 43 H 3.358189 7.305329 8.705109 7.730916 5.877037 44 H 7.061796 2.105084 2.155029 11.754031 5.025916 45 H 4.108764 8.271438 9.941099 5.627563 7.187220 46 H 2.490972 5.724430 7.896038 5.643849 4.912472 47 H 5.855331 9.662283 11.467092 3.491422 8.985770 48 H 4.874663 7.613135 9.765250 3.491916 7.312898 11 12 13 14 15 11 C 0.000000 12 C 2.566178 0.000000 13 C 2.539220 2.554351 0.000000 14 C 1.539332 3.936083 3.076101 0.000000 15 C 1.512436 2.945078 3.902467 2.502170 0.000000 16 C 3.129059 3.179899 1.395141 3.740532 4.489515 17 C 3.620519 3.631652 1.399623 3.704032 4.972750 18 C 3.695112 4.516144 5.964168 4.307024 2.231422 19 C 4.417004 4.475140 2.455701 4.761829 5.828439 20 C 4.783720 4.811857 2.446368 4.729551 6.217341 21 C 4.964056 2.546512 3.713368 6.186797 5.488055 22 C 3.931507 4.643748 6.241391 4.776806 2.450849 23 C 5.077571 5.124599 2.799150 5.155282 6.548991 24 C 4.966128 5.647424 7.112168 5.366881 3.598541 25 C 5.698108 3.500500 4.405759 6.649122 6.155931 26 C 6.191516 6.793893 8.407888 6.629804 4.742047 27 C 5.263351 5.899387 7.142296 5.441169 4.147869 28 C 7.389401 7.927313 9.521762 7.714621 5.993537 29 C 6.628253 7.173147 8.420718 6.716222 5.534124 30 C 7.584543 8.100233 9.534780 7.759086 6.332301 31 C 8.960580 9.423729 10.838660 9.068325 7.743078 32 H 1.091445 2.830617 2.646344 2.146528 2.104734 33 H 2.780013 1.090180 3.485764 4.158940 2.572439 34 H 2.813653 1.087274 2.828551 4.281642 3.208215 35 H 2.176895 4.231999 3.551577 1.088910 2.771262 36 H 2.179663 4.266816 2.698998 1.091405 3.455344 37 H 2.166334 4.726069 4.013692 1.091886 2.721288 38 H 3.245930 2.425192 2.775185 3.827448 3.779814 39 H 3.843408 3.837276 2.134138 3.791195 5.028416 40 H 5.107332 5.174887 3.429543 5.500609 6.450674 41 H 5.678741 5.701971 3.429087 5.465810 7.083437 42 H 5.164626 2.887474 3.976952 6.464176 5.703173 43 H 4.962957 5.519924 7.240901 5.813031 3.508548 44 H 6.544247 4.483236 5.223720 7.370214 6.977783 45 H 6.368814 6.968379 8.666084 6.919964 4.866431 46 H 4.625978 5.297028 6.305946 4.706016 3.752068 47 H 8.321987 8.829187 10.501098 8.678877 6.884671 48 H 7.095172 7.599044 8.674085 7.056267 6.165332 16 17 18 19 20 16 C 0.000000 17 C 2.368350 0.000000 18 C 6.673657 6.896581 0.000000 19 C 1.384751 2.784478 8.030078 0.000000 20 C 2.754966 1.392404 8.223121 2.425085 0.000000 21 C 4.009227 4.298027 6.876993 4.786129 5.031785 22 C 6.687680 7.362802 1.372300 8.036582 8.622051 23 C 2.363100 2.384408 8.693499 1.385300 1.384465 24 C 7.960236 7.889135 1.474344 9.308623 9.249680 25 C 5.204153 4.451514 7.222262 5.929652 5.261255 26 C 9.173291 9.247701 2.512295 10.534145 10.604423 27 C 8.176639 7.688783 2.494012 9.478122 9.053547 28 C 10.378805 10.254036 3.784455 11.732964 11.624422 29 C 9.506183 8.867580 3.773201 10.791327 10.223215 30 C 10.535893 10.091008 4.283732 11.857609 11.458811 31 C 11.886312 11.314705 5.711901 13.194498 12.674082 32 H 2.704471 3.904358 4.312763 3.946666 4.864677 33 H 4.185612 4.500845 3.673112 5.518176 5.766175 34 H 2.948053 4.090580 4.895261 4.209699 5.091896 35 H 4.490650 3.911140 4.142019 5.504900 5.029773 36 H 3.250244 3.095702 5.374160 4.033788 3.901396 37 H 4.438706 4.708658 4.305239 5.398813 5.626131 38 H 4.089478 2.916261 4.992221 5.147799 4.249487 39 H 3.349522 1.081291 6.718001 3.865747 2.142708 40 H 2.152773 3.866252 8.663593 1.081834 3.409903 41 H 3.837342 2.164046 8.999760 3.399760 1.082440 42 H 3.899206 4.742280 7.194281 4.591311 5.337600 43 H 7.607555 8.398067 2.216245 8.944892 9.644747 44 H 6.107116 5.042678 7.895258 6.748185 5.774669 45 H 9.287469 9.628213 2.741447 10.649166 10.958522 46 H 7.424166 6.738864 2.688126 8.682562 8.092522 47 H 11.305091 11.279362 4.655474 12.667002 12.648145 48 H 9.850610 8.956118 4.639443 11.083489 10.280661 21 22 23 24 25 21 C 0.000000 22 C 6.943017 0.000000 23 C 5.223245 8.888579 0.000000 24 C 7.863297 2.539862 9.859391 0.000000 25 C 2.105048 7.649979 5.924864 7.895006 0.000000 26 C 8.932010 3.024524 11.160031 1.405182 9.030444 27 C 7.998380 3.782948 9.838528 1.405229 7.674288 28 C 9.963413 4.408009 12.276205 2.428968 9.843474 29 C 9.133204 4.962691 11.083602 2.429575 8.611370 30 C 10.061107 5.221603 12.248995 2.809478 9.658559 31 C 11.282634 6.625222 13.526439 4.237654 10.727250 32 H 5.030620 4.215132 4.852066 5.698357 6.123012 33 H 3.203916 3.850995 6.162439 4.721704 3.865940 34 H 2.659110 4.718657 5.110030 6.162979 4.158376 35 H 6.458075 4.905802 5.702487 4.953587 6.583021 36 H 6.221376 5.797078 4.284415 6.434556 6.698877 37 H 7.067746 4.634346 5.903422 5.371631 7.657740 38 H 3.647508 5.720793 5.175167 5.694753 3.120005 39 H 4.580640 7.370283 3.366174 7.542790 4.253929 40 H 5.362984 8.520696 2.161021 10.006041 6.728571 41 H 5.759495 9.500763 2.144042 9.930851 5.672321 42 H 1.079027 7.060289 5.247436 8.297740 3.161693 43 H 7.680901 1.078296 9.858385 2.945435 8.448144 44 H 3.147988 8.438249 6.569793 8.418906 1.079393 45 H 9.105777 2.725585 11.392402 2.164503 9.431323 46 H 7.376470 4.056064 8.944624 2.149413 6.951142 47 H 10.826572 5.062826 13.260866 3.409346 10.764781 48 H 9.437671 5.903357 11.245064 3.410325 8.690518 26 27 28 29 30 26 C 0.000000 27 C 2.415610 0.000000 28 C 1.385472 2.790384 0.000000 29 C 2.789990 1.386853 2.427419 0.000000 30 C 2.414995 2.415019 1.404543 1.402808 0.000000 31 C 3.720348 3.721532 2.454415 2.454397 1.428178 32 H 6.810950 6.170401 8.084545 7.551226 8.415848 33 H 5.814369 5.034974 6.926157 6.284390 7.135827 34 H 7.203502 6.612697 8.423749 7.923438 8.749527 35 H 6.279063 4.773673 7.230371 5.963720 7.101501 36 H 7.713607 6.437709 8.785114 7.684166 8.779294 37 H 6.510396 5.601011 7.618227 6.854042 7.775090 38 H 7.031019 5.351625 7.895124 6.438368 7.643019 39 H 8.931224 7.164245 9.830743 8.251176 9.534112 40 H 11.171557 10.284797 12.418907 11.624939 12.634205 41 H 11.311205 9.605477 12.259743 10.699125 11.987536 42 H 9.302400 8.589322 10.413448 9.780164 10.637853 43 H 2.913939 4.321055 4.247338 5.317827 5.294316 44 H 9.549107 8.045821 10.245786 8.855674 9.933015 45 H 1.082766 3.403974 2.128244 3.872626 3.388630 46 H 3.393999 1.081314 3.871675 2.142805 3.396220 47 H 2.144859 3.873221 1.082843 3.408853 2.159321 48 H 3.873043 2.146447 3.409043 1.083056 2.157476 31 32 33 34 35 31 C 0.000000 32 H 9.817524 0.000000 33 H 8.456980 3.219486 0.000000 34 H 10.109942 2.650420 1.772348 0.000000 35 H 8.346540 3.057912 4.301401 4.802876 0.000000 36 H 10.063915 2.492959 4.725921 4.555367 1.773740 37 H 9.087600 2.463981 4.848850 4.922442 1.771308 38 H 8.813930 4.057825 2.642763 3.469302 3.540156 39 H 10.689056 4.389100 4.526323 4.532129 3.687790 40 H 13.997677 4.448768 6.203364 4.711114 6.343343 41 H 13.141281 5.855254 6.609802 6.075588 5.617405 42 H 11.905168 5.002573 3.597849 2.564801 6.894096 43 H 6.626594 5.145203 4.690132 5.499387 5.959058 44 H 10.901398 7.055470 4.757536 5.209097 7.181507 45 H 4.580697 6.832453 6.001781 7.220538 6.729273 46 H 4.594455 5.621685 4.551328 6.105636 3.938062 47 H 2.677403 8.953599 7.808909 9.260893 8.241221 48 H 2.677422 8.086191 6.777113 8.440751 6.188610 36 37 38 39 40 36 H 0.000000 37 H 1.768312 0.000000 38 H 4.040947 4.857345 0.000000 39 H 3.334541 4.855685 2.388417 0.000000 40 H 4.795756 5.995184 6.133529 4.947507 0.000000 41 H 4.608915 6.368581 4.779624 2.489800 4.297613 42 H 6.469812 7.250024 4.477560 5.221856 4.965726 43 H 6.827059 5.590462 6.714304 8.425081 9.362253 44 H 7.401667 8.407398 3.653592 4.676243 7.583922 45 H 8.005462 6.704848 7.548094 9.422851 11.197255 46 H 5.632270 5.016144 4.442994 6.157465 9.543031 47 H 9.759438 8.519539 8.923280 10.883070 13.314177 48 H 7.944349 7.279727 6.525916 8.233645 11.975701 41 42 43 44 45 41 H 0.000000 42 H 6.157051 0.000000 43 H 10.541819 7.731589 0.000000 44 H 6.005896 4.175526 9.234091 0.000000 45 H 11.736236 9.357212 2.253373 10.033733 0.000000 46 H 8.597004 8.027577 4.799634 7.301025 4.298072 47 H 13.305562 11.231450 4.691699 11.172790 2.448641 48 H 10.653837 10.170392 6.337827 8.815177 4.955657 46 47 48 46 H 0.000000 47 H 4.954514 0.000000 48 H 2.471997 4.304224 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2653509 0.0620647 0.0586803 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3071.3024831474 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-12418.chk" B after Tr= 0.013860 -0.015285 -0.013895 Rot= 0.999999 0.000840 0.000272 -0.000995 Ang= 0.15 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42842523. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3510. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3391 2847. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3510. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3530 3157. Error on total polarization charges = 0.02053 SCF Done: E(RB3LYP) = -1795.82281407 A.U. after 15 cycles NFock= 15 Conv=0.85D-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 0.000198682 -0.000030339 -0.000458981 2 9 -0.000984156 0.001610157 0.000134021 3 9 -0.001375237 -0.000296855 -0.000332161 4 8 0.000661155 -0.002798459 -0.000048009 5 7 -0.000856341 0.000712595 0.000413734 6 7 0.000881340 0.000459268 -0.000541984 7 7 -0.000298321 0.000270154 -0.000698902 8 7 -0.000961705 0.001838971 0.000224042 9 7 0.000276048 0.000053558 -0.000091070 10 6 -0.000040475 -0.001449110 -0.000449833 11 6 0.000038662 0.000505918 0.000363474 12 6 0.000790891 -0.000798412 -0.000743948 13 6 -0.000105108 0.000148809 -0.000209288 14 6 0.000157490 0.000435412 0.000111540 15 6 -0.000543343 -0.000036766 0.000485550 16 6 0.000135567 -0.000109942 0.000713495 17 6 0.000277513 0.000696073 0.000914279 18 6 -0.000088292 -0.000250158 -0.000434411 19 6 -0.000569298 0.000018312 -0.000223829 20 6 -0.000823923 -0.000062489 -0.000212068 21 6 0.000822051 -0.000523810 -0.001374235 22 6 -0.000316913 0.000010035 0.000338110 23 6 0.002100060 0.000442350 0.000510605 24 6 -0.000437241 0.000073060 -0.000260237 25 6 -0.000504459 -0.001251795 0.001879037 26 6 0.000023850 -0.000017893 0.000073696 27 6 -0.000151168 -0.000358718 0.000761066 28 6 0.000183158 0.000088772 -0.000168670 29 6 0.000215298 0.000140667 -0.000227341 30 6 0.000100105 -0.000048186 0.000182972 31 6 -0.000302716 -0.000028041 0.000017631 32 1 0.001196680 0.000188278 -0.000621083 33 1 0.000004174 -0.000043390 0.000371031 34 1 -0.000609435 -0.000273040 0.000410807 35 1 0.000058595 -0.000063037 -0.000366794 36 1 0.000091489 -0.000013606 -0.000066247 37 1 0.000088108 -0.000010835 -0.000040124 38 1 0.001203023 0.001297468 0.000222041 39 1 -0.000382375 -0.000497613 -0.000400025 40 1 0.000076592 -0.000044983 -0.000022150 41 1 0.000145496 0.000015749 0.000037977 42 1 -0.000047328 0.000059865 -0.000143945 43 1 -0.000158982 0.000026336 0.000023078 44 1 -0.000072025 -0.000139038 0.000124971 45 1 0.000048430 0.000048671 -0.000111780 46 1 -0.000061984 0.000059149 -0.000139404 47 1 -0.000058165 -0.000003890 -0.000031323 48 1 -0.000025464 -0.000049219 0.000104687 ------------------------------------------------------------------- Cartesian Forces: Max 0.002798459 RMS 0.000600440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003411958 RMS 0.000711073 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=-5.04D-04 R=-6.80D-01 Trust test=-6.80D-01 RLast= 3.81D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00212 0.00230 0.00251 0.00618 0.00682 Eigenvalues --- 0.00931 0.01108 0.01164 0.01340 0.01564 Eigenvalues --- 0.01595 0.01629 0.01695 0.01696 0.01753 Eigenvalues --- 0.01925 0.02042 0.02053 0.02113 0.02119 Eigenvalues --- 0.02136 0.02141 0.02154 0.02156 0.02161 Eigenvalues --- 0.02186 0.02195 0.02198 0.02227 0.02238 Eigenvalues --- 0.02279 0.02284 0.02287 0.02336 0.02437 Eigenvalues --- 0.02456 0.02491 0.02535 0.03504 0.04546 Eigenvalues --- 0.04823 0.04932 0.05378 0.05487 0.05623 Eigenvalues --- 0.05774 0.06302 0.06954 0.09360 0.12756 Eigenvalues --- 0.14824 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 0.17000 Eigenvalues --- 0.17121 0.18340 0.18687 0.21414 0.22026 Eigenvalues --- 0.22321 0.22689 0.23241 0.23600 0.23706 Eigenvalues --- 0.23917 0.23996 0.24497 0.24635 0.24986 Eigenvalues --- 0.24995 0.24996 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25670 0.26599 0.27321 0.28296 Eigenvalues --- 0.28456 0.28614 0.31208 0.32166 0.34496 Eigenvalues --- 0.34570 0.34630 0.34744 0.34950 0.35089 Eigenvalues --- 0.35259 0.35586 0.35624 0.35637 0.35720 Eigenvalues --- 0.35745 0.35792 0.35802 0.36079 0.36106 Eigenvalues --- 0.36230 0.37290 0.40758 0.41383 0.42121 Eigenvalues --- 0.42323 0.42745 0.43156 0.44819 0.45110 Eigenvalues --- 0.46387 0.46421 0.46720 0.46950 0.47349 Eigenvalues --- 0.47617 0.47895 0.48199 0.48455 0.50489 Eigenvalues --- 0.51309 0.52580 0.53211 0.54068 0.56798 Eigenvalues --- 0.60562 0.65443 1.30101 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.33582238D-03. DidBck=T Rises=T En-DIIS coefs: 0.43064 0.56936 Iteration 1 RMS(Cart)= 0.08068137 RMS(Int)= 0.00199344 Iteration 2 RMS(Cart)= 0.00352436 RMS(Int)= 0.00000726 Iteration 3 RMS(Cart)= 0.00000723 RMS(Int)= 0.00000626 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33510 -0.00045 0.00198 -0.00428 -0.00230 3.33280 R2 3.25559 -0.00039 0.00211 -0.00443 -0.00232 3.25327 R3 2.58142 -0.00055 0.00124 -0.00272 -0.00148 2.57994 R4 2.55875 0.00145 -0.00364 0.00782 0.00418 2.56293 R5 2.67847 0.00020 -0.00345 0.00667 0.00322 2.68169 R6 1.84084 0.00104 -0.00000 0.00072 0.00072 1.84156 R7 2.57272 -0.00041 -0.00174 0.00303 0.00129 2.57401 R8 2.75590 0.00159 -0.00094 0.00332 0.00237 2.75828 R9 2.54434 -0.00007 0.00274 -0.00521 -0.00247 2.54187 R10 2.44954 0.00074 -0.00219 0.00453 0.00234 2.45188 R11 2.61421 -0.00027 -0.00190 0.00340 0.00150 2.61571 R12 2.50174 0.00040 0.00108 -0.00179 -0.00072 2.50103 R13 2.50448 -0.00000 -0.00353 0.00665 0.00312 2.50760 R14 2.56655 -0.00068 -0.00168 0.00270 0.00102 2.56757 R15 2.18603 0.00029 -0.00080 0.00160 0.00079 2.18682 R16 2.97662 -0.00065 -0.00144 0.00180 0.00036 2.97698 R17 2.93782 0.00009 -0.00096 0.00193 0.00097 2.93879 R18 2.91789 0.00089 -0.00035 0.00180 0.00145 2.91934 R19 2.90892 0.00007 -0.00046 0.00095 0.00050 2.90941 R20 2.85809 -0.00036 -0.00134 0.00212 0.00077 2.85886 R21 2.06253 -0.00120 0.00104 -0.00322 -0.00218 2.06036 R22 2.06014 0.00006 0.00044 -0.00077 -0.00033 2.05981 R23 2.05465 0.00069 0.00085 -0.00089 -0.00004 2.05461 R24 2.63643 0.00076 -0.00048 0.00152 0.00105 2.63748 R25 2.64490 0.00006 -0.00057 0.00114 0.00058 2.64548 R26 2.05774 0.00028 -0.00010 0.00048 0.00038 2.05812 R27 2.06246 -0.00006 0.00019 -0.00042 -0.00023 2.06223 R28 2.06336 0.00003 0.00028 -0.00050 -0.00022 2.06315 R29 2.61680 0.00021 0.00013 -0.00007 0.00006 2.61686 R30 2.63126 0.00027 -0.00006 0.00032 0.00025 2.63151 R31 2.04334 -0.00016 0.00031 -0.00075 -0.00044 2.04291 R32 2.59327 0.00033 0.00035 -0.00044 -0.00009 2.59318 R33 2.78611 -0.00023 -0.00025 0.00024 -0.00001 2.78609 R34 2.61784 -0.00044 0.00027 -0.00086 -0.00059 2.61725 R35 2.04437 -0.00004 -0.00017 0.00028 0.00011 2.04448 R36 2.61626 -0.00050 0.00023 -0.00082 -0.00060 2.61566 R37 2.04552 -0.00008 -0.00017 0.00023 0.00007 2.04558 R38 2.03907 -0.00012 0.00026 -0.00061 -0.00035 2.03872 R39 2.03768 -0.00008 -0.00026 0.00041 0.00015 2.03783 R40 2.65541 0.00019 -0.00125 0.00250 0.00125 2.65666 R41 2.65550 -0.00049 -0.00177 0.00294 0.00117 2.65667 R42 2.03976 -0.00019 -0.00032 0.00042 0.00010 2.03985 R43 2.61816 0.00019 0.00049 -0.00077 -0.00028 2.61788 R44 2.04613 -0.00012 0.00054 -0.00115 -0.00060 2.04553 R45 2.62077 0.00027 0.00062 -0.00097 -0.00035 2.62042 R46 2.04339 0.00013 0.00070 -0.00119 -0.00049 2.04290 R47 2.65420 -0.00017 -0.00124 0.00221 0.00097 2.65517 R48 2.04628 -0.00006 0.00014 -0.00033 -0.00019 2.04609 R49 2.65092 -0.00002 -0.00087 0.00162 0.00075 2.65167 R50 2.04668 -0.00012 0.00004 -0.00019 -0.00015 2.04653 R51 2.69887 0.00001 0.00172 -0.00323 -0.00151 2.69736 A1 1.55829 0.00005 -0.00175 0.00332 0.00156 1.55985 A2 1.89160 0.00102 0.00105 0.00031 0.00136 1.89295 A3 2.10214 0.00244 0.00029 0.00298 0.00327 2.10541 A4 1.90518 -0.00051 -0.00090 0.00090 0.00001 1.90519 A5 2.27587 -0.00193 0.00059 -0.00388 -0.00329 2.27258 A6 1.96736 -0.00039 0.00093 -0.00223 -0.00130 1.96606 A7 1.80068 -0.00066 -0.00321 0.00504 0.00183 1.80252 A8 1.80349 -0.00169 -0.00414 0.00514 0.00100 1.80449 A9 1.87732 -0.00307 -0.00380 -0.00033 -0.00414 1.87319 A10 1.90113 0.00234 0.00120 0.00246 0.00367 1.90479 A11 1.92180 0.00087 0.00283 -0.00166 0.00117 1.92297 A12 1.92252 0.00022 -0.00010 -0.00058 -0.00067 1.92185 A13 1.90211 0.00305 0.00092 0.00505 0.00597 1.90808 A14 1.93802 -0.00341 -0.00113 -0.00482 -0.00594 1.93208 A15 1.94925 -0.00028 -0.00256 0.00371 0.00117 1.95042 A16 1.98447 -0.00018 -0.00325 0.00465 0.00142 1.98589 A17 1.85112 0.00049 0.00223 -0.00108 0.00115 1.85227 A18 1.92245 0.00009 -0.00180 0.00220 0.00042 1.92287 A19 1.88759 0.00011 0.00465 -0.00733 -0.00268 1.88491 A20 1.86305 -0.00018 0.00153 -0.00337 -0.00185 1.86119 A21 1.96051 0.00203 0.00055 0.00245 0.00298 1.96349 A22 1.88212 0.00037 0.00387 -0.00125 0.00259 1.88471 A23 1.87720 -0.00163 -0.00192 -0.00390 -0.00582 1.87139 A24 1.89354 -0.00018 -0.00194 0.00714 0.00519 1.89873 A25 1.94691 -0.00083 -0.00176 -0.00156 -0.00331 1.94359 A26 1.90185 0.00025 0.00145 -0.00313 -0.00168 1.90018 A27 2.15349 0.00041 0.00058 -0.00046 0.00008 2.15357 A28 2.10733 0.00011 -0.00057 0.00127 0.00066 2.10799 A29 2.02223 -0.00051 0.00001 -0.00059 -0.00060 2.02162 A30 1.93164 0.00032 -0.00385 0.00793 0.00408 1.93572 A31 1.93288 0.00006 0.00041 -0.00063 -0.00022 1.93266 A32 1.91402 -0.00002 0.00136 -0.00258 -0.00122 1.91280 A33 1.90037 -0.00021 0.00068 -0.00179 -0.00111 1.89927 A34 1.89593 -0.00014 0.00055 -0.00135 -0.00080 1.89513 A35 1.88806 -0.00002 0.00095 -0.00181 -0.00086 1.88721 A36 1.97584 0.00019 0.00073 -0.00107 -0.00034 1.97551 A37 2.10235 -0.00037 0.00083 -0.00214 -0.00130 2.10105 A38 2.20427 0.00018 -0.00140 0.00286 0.00146 2.20574 A39 2.08494 0.00050 -0.00032 0.00132 0.00098 2.08592 A40 2.03218 -0.00052 0.00033 -0.00137 -0.00106 2.03112 A41 2.16604 0.00003 0.00001 0.00009 0.00010 2.16614 A42 2.13583 0.00029 -0.00036 0.00113 0.00078 2.13661 A43 2.06151 0.00041 -0.00245 0.00560 0.00315 2.06466 A44 2.08583 -0.00070 0.00279 -0.00674 -0.00396 2.08188 A45 1.99607 0.00012 -0.00034 0.00080 0.00046 1.99653 A46 2.08325 -0.00029 -0.00360 0.00638 0.00277 2.08602 A47 2.20387 0.00017 0.00394 -0.00717 -0.00323 2.20064 A48 2.04376 0.00004 0.00081 -0.00151 -0.00069 2.04306 A49 2.11317 -0.00006 0.00037 -0.00080 -0.00043 2.11274 A50 2.12626 0.00003 -0.00118 0.00231 0.00113 2.12738 A51 2.06532 -0.00007 0.00128 -0.00262 -0.00134 2.06398 A52 2.11965 -0.00010 0.00081 -0.00171 -0.00090 2.11875 A53 2.09821 0.00016 -0.00209 0.00433 0.00224 2.10045 A54 1.92330 0.00138 0.00321 -0.00393 -0.00071 1.92259 A55 2.14770 -0.00061 -0.00065 0.00033 -0.00032 2.14738 A56 2.21217 -0.00077 -0.00256 0.00359 0.00102 2.21318 A57 1.92717 0.00004 0.00043 -0.00082 -0.00039 1.92678 A58 2.10308 -0.00015 0.00032 -0.00087 -0.00056 2.10252 A59 2.25293 0.00011 -0.00074 0.00169 0.00095 2.25388 A60 2.06690 -0.00012 0.00059 -0.00123 -0.00064 2.06625 A61 2.08312 -0.00011 0.00117 -0.00230 -0.00114 2.08198 A62 2.13317 0.00023 -0.00175 0.00354 0.00178 2.13495 A63 2.12014 0.00036 0.00339 -0.00585 -0.00246 2.11768 A64 2.09438 -0.00022 -0.00318 0.00568 0.00250 2.09688 A65 2.06867 -0.00014 -0.00020 0.00016 -0.00004 2.06863 A66 1.99209 0.00149 0.00504 -0.00717 -0.00213 1.98996 A67 2.12897 -0.00070 -0.00205 0.00279 0.00074 2.12971 A68 2.16212 -0.00078 -0.00299 0.00438 0.00139 2.16351 A69 2.11198 0.00007 0.00014 -0.00015 -0.00001 2.11197 A70 2.10073 0.00001 -0.00068 0.00133 0.00065 2.10138 A71 2.07045 -0.00008 0.00053 -0.00117 -0.00063 2.06982 A72 2.11105 0.00013 -0.00090 0.00187 0.00097 2.11202 A73 2.07797 0.00003 -0.00261 0.00503 0.00242 2.08039 A74 2.09416 -0.00016 0.00350 -0.00689 -0.00339 2.09077 A75 2.09261 0.00000 0.00130 -0.00243 -0.00113 2.09148 A76 2.09751 -0.00001 0.00144 -0.00273 -0.00130 2.09622 A77 2.09306 0.00001 -0.00274 0.00516 0.00242 2.09548 A78 2.09309 0.00004 0.00232 -0.00432 -0.00200 2.09109 A79 2.09779 -0.00004 0.00029 -0.00062 -0.00033 2.09746 A80 2.09231 0.00000 -0.00261 0.00494 0.00232 2.09463 A81 2.08897 -0.00010 -0.00266 0.00487 0.00221 2.09118 A82 2.09606 0.00011 0.00088 -0.00149 -0.00062 2.09544 A83 2.09816 -0.00001 0.00179 -0.00338 -0.00159 2.09657 A84 3.14191 -0.00009 -0.00096 0.00004 -0.00092 3.14100 A85 3.14045 0.00004 0.00041 -0.00001 0.00040 3.14085 D1 0.00762 0.00007 0.00063 0.00030 0.00093 0.00855 D2 3.11106 0.00004 0.00548 -0.00896 -0.00349 3.10758 D3 -0.00367 -0.00010 -0.00179 0.00121 -0.00058 -0.00425 D4 3.13317 -0.00006 -0.00093 0.00054 -0.00038 3.13279 D5 -2.76988 0.00163 0.01807 -0.01249 0.00558 -2.76430 D6 -0.68638 0.00144 0.01644 -0.01200 0.00445 -0.68193 D7 1.44272 -0.00073 0.01763 -0.01743 0.00019 1.44291 D8 3.13586 0.00012 -0.00034 0.00206 0.00173 3.13759 D9 -0.00624 0.00021 0.00315 -0.00232 0.00084 -0.00540 D10 -1.02334 -0.00062 0.00054 -0.00523 -0.00470 -1.02803 D11 1.06226 0.00062 0.00102 0.00425 0.00527 1.06753 D12 3.11098 0.00025 0.00373 -0.00213 0.00160 3.11257 D13 2.11889 -0.00073 -0.00379 0.00019 -0.00360 2.11528 D14 -2.07871 0.00051 -0.00332 0.00968 0.00636 -2.07234 D15 -0.02998 0.00014 -0.00060 0.00329 0.00269 -0.02729 D16 0.00285 -0.00027 -0.00336 0.00187 -0.00148 0.00137 D17 -3.13359 -0.00011 -0.00361 0.00473 0.00112 -3.13246 D18 -3.13932 -0.00016 0.00059 -0.00308 -0.00248 3.14139 D19 0.00743 -0.00000 0.00034 -0.00022 0.00013 0.00756 D20 -0.00936 -0.00001 0.00072 -0.00171 -0.00100 -0.01036 D21 -3.11014 0.00003 -0.00452 0.00833 0.00381 -3.10633 D22 0.00657 -0.00007 -0.00219 0.00274 0.00055 0.00713 D23 -3.13411 0.00001 -0.00009 0.00054 0.00045 -3.13366 D24 0.00778 -0.00008 -0.00198 0.00201 0.00003 0.00781 D25 -3.13859 -0.00003 -0.00198 0.00305 0.00107 -3.13751 D26 0.00179 0.00020 0.00199 -0.00059 0.00141 0.00320 D27 3.13799 0.00004 0.00226 -0.00360 -0.00133 3.13666 D28 -0.00618 -0.00007 0.00005 -0.00094 -0.00089 -0.00708 D29 3.14029 -0.00012 0.00004 -0.00200 -0.00195 3.13833 D30 -0.93625 0.00026 0.03436 -0.04649 -0.01213 -0.94838 D31 1.25252 0.00000 0.02730 -0.03675 -0.00946 1.24306 D32 -2.98881 -0.00001 0.02880 -0.03902 -0.01022 -2.99903 D33 -3.00605 -0.00086 0.03520 -0.04893 -0.01373 -3.01977 D34 -0.81727 -0.00112 0.02814 -0.03919 -0.01106 -0.82833 D35 1.22458 -0.00113 0.02965 -0.04146 -0.01181 1.21276 D36 1.14695 0.00125 0.03606 -0.04586 -0.00980 1.13716 D37 -2.94746 0.00099 0.02900 -0.03612 -0.00712 -2.95459 D38 -0.90561 0.00098 0.03051 -0.03839 -0.00788 -0.91349 D39 1.08345 0.00252 0.04145 0.01565 0.05711 1.14056 D40 -0.99546 0.00093 0.03758 0.01103 0.04859 -0.94687 D41 -3.09051 0.00125 0.03811 0.01123 0.04934 -3.04117 D42 3.13860 0.00031 0.03750 0.01638 0.05388 -3.09071 D43 1.05968 -0.00127 0.03362 0.01175 0.04536 1.10505 D44 -1.03537 -0.00095 0.03416 0.01195 0.04611 -0.98925 D45 -1.03579 0.00206 0.03785 0.01917 0.05703 -0.97876 D46 -3.11470 0.00048 0.03398 0.01455 0.04851 -3.06619 D47 1.07343 0.00079 0.03451 0.01475 0.04926 1.12270 D48 3.09403 0.00077 0.06275 0.04653 0.10928 -3.07987 D49 -0.02856 0.00009 0.06105 0.03266 0.09371 0.06515 D50 1.03871 0.00217 0.06517 0.04490 0.11006 1.14877 D51 -2.08388 0.00149 0.06347 0.03103 0.09449 -1.98939 D52 -1.08207 0.00206 0.06541 0.04536 0.11077 -0.97131 D53 2.07852 0.00137 0.06371 0.03149 0.09520 2.17372 D54 1.13768 -0.00033 -0.00722 0.00731 0.00009 1.13777 D55 -0.97161 -0.00032 -0.00578 0.00469 -0.00109 -0.97270 D56 -3.05408 -0.00032 -0.00808 0.00897 0.00088 -3.05320 D57 -1.08499 0.00006 0.00037 -0.00338 -0.00300 -1.08799 D58 3.08890 0.00007 0.00181 -0.00600 -0.00419 3.08471 D59 1.00644 0.00007 -0.00049 -0.00173 -0.00221 1.00422 D60 -3.11500 0.00017 -0.00313 0.00364 0.00051 -3.11449 D61 1.05889 0.00018 -0.00170 0.00102 -0.00067 1.05822 D62 -1.02357 0.00018 -0.00400 0.00530 0.00130 -1.02227 D63 1.92571 0.00030 -0.00002 0.00269 0.00267 1.92838 D64 -1.25940 0.00027 0.00556 -0.00798 -0.00242 -1.26182 D65 -2.15451 -0.00015 -0.00736 0.01306 0.00569 -2.14882 D66 0.94357 -0.00018 -0.00179 0.00238 0.00059 0.94416 D67 -0.10919 -0.00008 -0.00192 0.00359 0.00167 -0.10751 D68 2.98889 -0.00011 0.00366 -0.00708 -0.00342 2.98547 D69 0.00445 0.00073 0.00513 -0.00172 0.00342 0.00787 D70 -3.13022 -0.00028 -0.00004 -0.00753 -0.00756 -3.13778 D71 3.12790 0.00139 0.00674 0.01155 0.01829 -3.13700 D72 -0.00677 0.00038 0.00158 0.00573 0.00731 0.00053 D73 3.13100 0.00018 -0.00050 0.00674 0.00623 3.13724 D74 -0.00594 0.00058 0.00234 0.00829 0.01065 0.00471 D75 0.00704 -0.00046 -0.00208 -0.00613 -0.00821 -0.00117 D76 -3.12991 -0.00006 0.00076 -0.00457 -0.00379 -3.13370 D77 -3.13245 -0.00104 -0.00516 -0.00742 -0.01257 3.13816 D78 0.00842 -0.00086 -0.00421 -0.00585 -0.01006 -0.00164 D79 0.00241 -0.00005 -0.00014 -0.00175 -0.00190 0.00051 D80 -3.13991 0.00013 0.00080 -0.00019 0.00061 -3.13929 D81 -0.00308 0.00022 0.00115 0.00267 0.00382 0.00074 D82 3.14040 0.00023 0.00082 0.00298 0.00380 -3.13899 D83 3.13380 -0.00018 -0.00176 0.00112 -0.00062 3.13319 D84 -0.00590 -0.00017 -0.00209 0.00143 -0.00064 -0.00655 D85 -0.00063 0.00012 0.00262 -0.00246 0.00016 -0.00047 D86 -3.13695 0.00007 0.00166 -0.00171 -0.00006 -3.13700 D87 3.13998 0.00003 0.00033 -0.00007 0.00027 3.14025 D88 0.00367 -0.00002 -0.00063 0.00068 0.00005 0.00372 D89 -3.02156 -0.00006 0.00049 -0.00225 -0.00176 -3.02332 D90 0.12184 -0.00007 0.00016 -0.00183 -0.00167 0.12016 D91 0.12106 0.00003 0.00288 -0.00475 -0.00187 0.11919 D92 -3.01873 0.00002 0.00254 -0.00433 -0.00179 -3.02052 D93 -3.14113 -0.00001 -0.00038 0.00070 0.00032 -3.14081 D94 0.00208 -0.00021 -0.00092 -0.00216 -0.00307 -0.00099 D95 0.00119 -0.00020 -0.00133 -0.00088 -0.00221 -0.00102 D96 -3.13879 -0.00040 -0.00187 -0.00373 -0.00561 3.13879 D97 3.14149 -0.00007 -0.00011 -0.00118 -0.00129 3.14020 D98 -0.00174 0.00013 0.00043 0.00170 0.00213 0.00040 D99 -0.00197 -0.00008 0.00022 -0.00150 -0.00127 -0.00324 D100 3.13799 0.00012 0.00076 0.00139 0.00215 3.14015 D101 -3.13508 -0.00001 0.00010 -0.00032 -0.00022 -3.13530 D102 0.01404 -0.00001 0.00115 -0.00222 -0.00107 0.01297 D103 0.00474 0.00000 0.00042 -0.00073 -0.00030 0.00444 D104 -3.12933 0.00000 0.00148 -0.00263 -0.00115 -3.13048 D105 3.13619 0.00000 -0.00034 0.00069 0.00035 3.13655 D106 -0.00434 0.00001 -0.00066 0.00144 0.00078 -0.00356 D107 -0.00366 -0.00001 -0.00067 0.00111 0.00044 -0.00321 D108 3.13899 0.00000 -0.00099 0.00186 0.00087 3.13987 D109 -0.00260 0.00000 0.00001 -0.00001 -0.00000 -0.00260 D110 -3.14032 0.00000 0.00047 -0.00078 -0.00031 -3.14064 D111 3.13160 -0.00000 -0.00103 0.00187 0.00084 3.13243 D112 -0.00613 0.00000 -0.00058 0.00110 0.00052 -0.00560 D113 0.00044 0.00001 0.00047 -0.00075 -0.00028 0.00017 D114 -3.13962 -0.00000 -0.00010 0.00014 0.00004 -3.13958 D115 3.14097 -0.00000 0.00080 -0.00150 -0.00070 3.14027 D116 0.00090 -0.00001 0.00023 -0.00061 -0.00039 0.00051 D117 -0.00071 0.00000 -0.00021 0.00038 0.00017 -0.00054 D118 3.14126 0.00001 0.00040 -0.00059 -0.00018 3.14107 D119 3.13702 -0.00000 -0.00066 0.00113 0.00048 3.13750 D120 -0.00419 0.00001 -0.00004 0.00016 0.00012 -0.00407 D121 0.00178 -0.00000 -0.00003 -0.00001 -0.00003 0.00174 D122 -3.14019 -0.00001 -0.00064 0.00097 0.00032 -3.13987 D123 -3.14133 0.00001 0.00054 -0.00089 -0.00035 3.14150 D124 -0.00012 -0.00000 -0.00008 0.00008 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.003412 0.000450 NO RMS Force 0.000711 0.000300 NO Maximum Displacement 0.490130 0.001800 NO RMS Displacement 0.081512 0.001200 NO Predicted change in Energy=-7.224513D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.776480 -1.681461 2.570813 2 9 0 -3.618251 -1.096291 1.755188 3 9 0 -7.039692 -1.220971 -1.452031 4 8 0 -0.912807 0.315489 -1.280159 5 7 0 -2.174270 2.088311 0.725924 6 7 0 1.568322 -1.004097 0.223454 7 7 0 -1.835803 2.833096 -0.363143 8 7 0 -3.510586 3.824077 0.765786 9 7 0 8.727368 0.889992 -1.642831 10 6 0 -1.589650 -0.190766 -0.140245 11 6 0 -0.883621 -1.539814 0.263877 12 6 0 -1.477165 0.839841 1.018920 13 6 0 -3.070384 -0.470606 -0.480353 14 6 0 -0.820641 -2.526595 -0.916227 15 6 0 0.493556 -1.352510 0.861375 16 6 0 -4.005098 -0.907382 0.459595 17 6 0 -3.551232 -0.297099 -1.783610 18 6 0 2.683563 -0.960544 1.042156 19 6 0 -5.334263 -1.166801 0.170392 20 6 0 -4.877433 -0.544062 -2.129092 21 6 0 -3.174972 2.699458 1.385004 22 6 0 2.440268 -1.298486 2.349703 23 6 0 -5.743048 -0.975740 -1.139027 24 6 0 3.987160 -0.571473 0.473889 25 6 0 -2.668204 3.860080 -0.299653 26 6 0 5.168033 -0.649336 1.232756 27 6 0 4.069917 -0.108865 -0.851083 28 6 0 6.388313 -0.274975 0.694345 29 6 0 5.285649 0.267422 -1.401767 30 6 0 6.455277 0.187673 -0.630667 31 6 0 7.709955 0.575267 -1.190101 32 1 0 -1.503800 -1.984829 1.042388 33 1 0 -0.424646 1.072136 1.181262 34 1 0 -1.896658 0.445721 1.941316 35 1 0 -0.187657 -2.139276 -1.713394 36 1 0 -1.818130 -2.712808 -1.317777 37 1 0 -0.408267 -3.478499 -0.575947 38 1 0 -1.084216 1.272886 -1.340850 39 1 0 -2.859026 0.033117 -2.545516 40 1 0 -6.017529 -1.502039 0.939319 41 1 0 -5.231034 -0.406624 -3.142911 42 1 0 -3.611153 2.304544 2.289266 43 1 0 3.126054 -1.340130 3.180881 44 1 0 -2.661214 4.648942 -1.036436 45 1 0 5.140880 -1.010937 2.252658 46 1 0 3.168815 -0.046140 -1.445021 47 1 0 7.288887 -0.341720 1.291711 48 1 0 5.333551 0.623636 -2.423360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.507919 0.000000 3 F 8.802719 4.691274 0.000000 4 O 4.655264 4.304170 6.318937 0.000000 5 N 5.130470 3.645018 6.274326 2.959486 0.000000 6 N 2.568254 5.408812 8.772240 3.187187 4.880826 7 N 5.984426 4.806717 6.685925 2.833935 1.362105 8 N 7.207496 5.020012 6.544143 4.821259 2.190939 9 N 9.358621 12.957861 15.908889 9.664086 11.220191 10 C 3.894943 2.920250 5.699567 1.419089 2.507234 11 C 2.845690 3.146255 6.398689 2.413928 3.878473 12 C 3.720786 2.979085 6.426061 2.424708 1.459616 13 C 5.057089 2.385221 4.154830 2.431620 2.967521 14 C 3.927402 4.124178 6.377173 2.866772 5.081961 15 C 1.763642 4.215626 7.881559 3.057162 4.356018 16 C 5.283931 1.365246 3.600196 3.752921 3.520943 17 C 6.293373 3.628538 3.623926 2.754997 3.726119 18 C 2.548231 6.343477 10.041438 4.467134 5.744046 19 C 6.585444 2.336931 2.354502 4.883703 4.570550 20 C 7.439726 4.120452 2.364737 4.144608 4.731553 21 C 6.017689 3.839433 6.193108 4.231288 1.345100 22 C 1.721554 6.090975 10.214148 5.198454 5.949875 23 C 7.534268 3.592460 1.356244 5.001841 5.059904 24 C 3.992196 7.730423 11.212604 5.279495 6.715742 25 C 7.128401 5.448906 6.801100 4.075161 2.105931 26 C 4.705467 8.813143 12.512530 6.649981 7.852452 27 C 5.002914 8.177749 11.181293 5.019135 6.804733 28 C 6.082106 10.096102 13.631330 7.586414 8.882790 29 C 6.317606 9.544921 12.414986 6.199835 7.968256 30 C 6.781731 10.431531 13.593128 7.397759 8.939902 31 C 8.204289 11.823581 14.860927 8.627144 10.181275 32 H 2.761846 2.401767 6.119779 3.321890 4.140066 33 H 3.309963 3.902638 7.480068 2.620956 2.073916 34 H 3.473735 2.318691 6.383061 3.370879 2.062123 35 H 4.415154 4.988772 6.918235 2.596036 5.269667 36 H 4.787150 3.911096 5.432156 3.160950 5.230133 37 H 3.812488 4.627429 7.059728 3.891634 5.983562 38 H 5.243230 4.649708 6.457506 0.974512 2.474811 39 H 6.506420 4.510880 4.499602 2.338510 3.923650 40 H 6.989458 2.566478 2.615793 5.855569 5.263725 41 H 8.388211 5.202699 2.606431 4.757981 5.525974 42 H 5.934545 3.442523 6.179113 4.896754 2.134344 43 H 2.451364 6.897660 11.172308 6.241342 6.773068 44 H 8.056301 6.458853 7.334826 4.679225 3.146404 45 H 4.427055 8.773662 12.733231 7.133535 8.089973 46 H 4.952218 7.576834 10.275889 4.100925 6.149588 47 H 6.770706 10.943028 14.615382 8.620570 9.786547 48 H 7.142978 10.027620 12.547637 6.357582 8.272281 6 7 8 9 10 6 N 0.000000 7 N 5.162966 0.000000 8 N 7.028563 2.249760 0.000000 9 N 7.636919 10.816370 12.813189 0.000000 10 C 3.281245 3.042042 4.542009 10.481730 0.000000 11 C 2.510109 4.519087 5.993678 10.095078 1.575348 12 C 3.647995 2.451894 3.620019 10.546086 1.555142 13 C 4.722028 3.528793 4.493433 11.932709 1.544849 14 C 3.053525 5.482951 7.099014 10.166883 2.578686 15 C 1.297481 4.944154 6.545177 8.893567 2.587013 16 C 5.579258 4.401580 4.767074 13.029445 2.589929 17 C 5.544184 3.841685 4.846149 12.336653 2.561202 18 C 1.384172 6.065579 7.831760 6.867403 4.500109 19 C 6.904706 5.340698 5.346882 14.326467 3.882173 20 C 6.877054 4.875991 5.415646 13.688813 3.858737 21 C 6.128977 2.206184 1.326964 12.414011 3.632221 22 C 2.316871 6.535617 8.010125 7.762564 4.864887 23 C 7.437290 5.511423 5.625872 14.598894 4.343324 24 C 2.469951 6.796957 8.696106 5.393140 5.623425 25 C 6.471631 1.323487 1.358700 11.852620 4.195002 26 C 3.755325 7.982979 9.774861 4.827774 6.910984 27 C 2.866016 6.615946 8.691738 4.828710 5.704620 28 C 4.897517 8.855195 10.714268 3.505812 8.021941 29 C 4.251661 7.640452 9.732514 3.505872 7.005077 30 C 5.102173 8.707000 10.700091 2.584594 8.068741 31 C 6.497090 9.843940 11.844020 1.157215 9.389976 32 H 3.327224 5.029726 6.151998 10.961378 2.150500 33 H 3.033161 2.734508 4.155577 9.579564 2.167611 34 H 4.130267 3.318704 3.924274 11.221115 2.198242 35 H 2.850171 5.409626 7.262903 9.415898 2.870030 36 H 4.094281 5.627494 7.066576 11.148693 2.792755 37 H 3.266284 6.474518 8.046878 10.182425 3.520610 38 H 3.829837 1.988731 4.102897 9.823695 1.959386 39 H 5.323947 3.694539 5.075492 11.653051 2.728876 40 H 7.635807 6.162519 5.889175 15.159199 4.742469 41 H 7.610560 5.454401 6.011379 14.098527 4.724646 42 H 6.483953 3.235197 2.154085 13.026951 4.026856 43 H 3.359438 7.388907 8.749097 7.721164 5.881223 44 H 7.171691 2.105213 2.156349 12.008215 5.037279 45 H 4.108636 8.384099 10.021777 5.625946 7.190181 46 H 2.502612 5.874237 8.029984 5.640301 4.936228 47 H 5.857029 9.801937 11.587022 3.492546 8.994538 48 H 4.881812 7.779836 9.931376 3.492587 7.335297 11 12 13 14 15 11 C 0.000000 12 C 2.566153 0.000000 13 C 2.545392 2.550184 0.000000 14 C 1.539594 3.938110 3.078704 0.000000 15 C 1.512845 2.952111 3.908920 2.503089 0.000000 16 C 3.190908 3.123472 1.395695 3.828250 4.538441 17 C 3.585065 3.667228 1.399928 3.630308 4.946730 18 C 3.696765 4.533606 5.972100 4.308970 2.232141 19 C 4.467225 4.429878 2.456279 4.837620 5.871577 20 C 4.761131 4.836010 2.447277 4.675366 6.200323 21 C 4.947590 2.544552 3.679647 6.176582 5.490968 22 C 3.931557 4.657221 6.249951 4.775780 2.451066 23 C 5.089239 5.113788 2.798596 5.165741 6.560395 24 C 4.970543 5.669896 7.122478 5.373069 3.600755 25 C 5.714994 3.504148 4.353073 6.677071 6.206110 26 C 6.193076 6.813371 8.416544 6.633736 4.741637 27 C 5.275252 5.930183 7.159064 5.455934 4.155661 28 C 7.393656 7.950718 9.533370 7.722225 5.994760 29 C 6.640810 7.205764 8.439015 6.732686 5.541674 30 C 7.592354 8.128352 9.549563 7.770958 6.335651 31 C 8.968676 9.452668 10.854184 9.081168 7.746050 32 H 1.090293 2.824893 2.658156 2.143919 2.102861 33 H 2.806160 1.090006 3.484387 4.184153 2.612342 34 H 2.789694 1.087253 2.842846 4.261223 3.180098 35 H 2.180212 4.243054 3.551755 1.089110 2.777137 36 H 2.179645 4.265879 2.701275 1.091284 3.455865 37 H 2.165587 4.725908 4.017888 1.091771 2.720112 38 H 3.244482 2.431142 2.779404 3.832210 3.772514 39 H 3.777437 3.907115 2.136190 3.655369 4.976612 40 H 5.178288 5.109369 3.430013 5.612523 6.513268 41 H 5.638292 5.741607 3.429536 5.376241 7.049818 42 H 5.130372 2.883234 3.957863 6.434442 5.679925 43 H 4.962486 5.533170 7.249590 5.811230 3.508605 44 H 6.568969 4.487283 5.165891 7.408812 7.040716 45 H 6.366284 6.981834 8.670996 6.919450 4.863123 46 H 4.644742 5.333019 6.327587 4.727371 3.766042 47 H 8.323566 8.849529 10.510534 8.684072 6.883561 48 H 7.110203 7.634257 8.694755 7.075980 6.174155 16 17 18 19 20 16 C 0.000000 17 C 2.368630 0.000000 18 C 6.714193 6.877338 0.000000 19 C 1.384781 2.784548 8.067717 0.000000 20 C 2.755771 1.392537 8.209686 2.425722 0.000000 21 C 3.815073 4.377332 6.916329 4.591925 5.076186 22 C 6.728165 7.347456 1.372253 8.075275 8.612637 23 C 2.362358 2.383295 8.704341 1.384987 1.384147 24 C 7.999327 7.873940 1.474337 9.345344 9.238901 25 C 5.009235 4.501556 7.326683 5.709496 5.255855 26 C 9.209272 9.232991 2.511129 10.568567 10.593607 27 C 8.219572 7.680295 2.496334 9.518468 9.048634 28 C 10.415279 10.243794 3.783669 11.768121 11.617283 29 C 9.547922 8.863123 3.775117 10.831030 10.221338 30 C 10.573895 10.084369 4.282822 11.894098 11.454739 31 C 11.923179 11.310508 5.710192 13.230169 12.671896 32 H 2.785144 3.876425 4.310820 4.012729 4.849278 33 H 4.154387 4.521151 3.716464 5.489903 5.779088 34 H 2.910654 4.143002 4.874884 4.189693 5.141295 35 H 4.562049 3.835646 4.150466 5.566140 4.971068 36 H 3.346856 3.009368 5.376332 4.119221 3.836800 37 H 4.540945 4.632277 4.303227 5.492396 5.567462 38 H 4.065307 2.957542 4.986290 5.128238 4.279150 39 H 3.350927 1.081061 6.676754 3.865587 2.140214 40 H 2.152588 3.866374 8.718532 1.081890 3.410673 41 H 3.838193 2.163662 8.970087 3.400957 1.082475 42 H 3.717439 4.833265 7.199968 4.416896 5.407394 43 H 7.644998 8.385715 2.216761 8.981651 9.637705 44 H 5.909049 5.080721 8.022065 6.513409 5.750897 45 H 9.320660 9.610090 2.739756 10.681234 10.944602 46 H 7.472236 6.733249 2.694003 8.727415 8.090611 47 H 11.338716 11.267997 4.653411 12.699687 12.639707 48 H 9.892715 8.955244 4.641321 11.123645 10.281747 21 22 23 24 25 21 C 0.000000 22 C 6.960253 0.000000 23 C 5.145175 8.901800 0.000000 24 C 7.926239 2.537736 9.871265 0.000000 25 C 2.107588 7.728284 5.791750 8.033113 0.000000 26 C 8.991293 3.018223 11.170657 1.405846 9.170045 27 C 8.085492 3.783647 9.855387 1.405847 7.839570 28 C 10.038959 4.401687 12.289111 2.429413 10.005360 29 C 9.233797 4.962035 11.101650 2.430618 8.796910 30 C 10.154492 5.216471 12.264220 2.808549 9.840430 31 C 11.385297 6.618970 13.542212 4.235927 10.921954 32 H 4.985253 4.211391 4.873197 5.698369 6.108999 33 H 3.202184 3.897799 6.153287 4.760868 3.872892 34 H 2.650076 4.692330 5.128721 6.148767 4.156330 35 H 6.475915 4.911382 5.704917 4.967023 6.644099 36 H 6.199893 5.795227 4.295851 6.441799 6.705375 37 H 7.047492 4.628826 5.919523 5.373335 7.683645 38 H 3.719765 5.714378 5.177042 5.693311 3.207286 39 H 4.760061 7.336133 3.363567 7.506837 4.441391 40 H 5.092283 8.577001 2.161448 10.058648 6.442465 41 H 5.863203 9.476977 2.145134 9.903713 5.732101 42 H 1.078842 7.043094 5.201772 8.324748 3.164071 43 H 7.697167 1.078376 9.871947 2.942812 8.528173 44 H 3.150842 8.535980 6.414458 8.586891 1.079445 45 H 9.147309 2.717611 11.400204 2.165229 9.551067 46 H 7.469336 4.061906 8.965438 2.151251 7.116264 47 H 10.897239 5.054093 13.271842 3.409255 10.923883 48 H 9.550269 5.903200 11.264926 3.411027 8.888913 26 27 28 29 30 26 C 0.000000 27 C 2.416683 0.000000 28 C 1.385322 2.791219 0.000000 29 C 2.791952 1.386669 2.429763 0.000000 30 C 2.414524 2.413807 1.405056 1.403206 0.000000 31 C 3.719040 3.719254 2.453729 2.452923 1.427379 32 H 6.806845 6.178251 8.082709 7.559309 8.418182 33 H 5.851852 5.072108 6.961911 6.318787 7.169289 34 H 7.184084 6.610980 8.409226 7.924237 8.742797 35 H 6.291514 4.795111 7.246808 5.987185 7.121487 36 H 7.718135 6.455030 8.794167 7.704057 8.793985 37 H 6.509278 5.611084 7.620348 6.865463 7.781520 38 H 7.029154 5.358562 7.897885 6.449019 7.650229 39 H 8.898020 7.134529 9.803311 8.227927 9.510351 40 H 11.221854 10.339393 12.468786 11.677907 12.684277 41 H 11.284768 9.583779 12.237283 10.681130 11.968059 42 H 9.322860 8.642057 10.449259 9.845134 10.692996 43 H 2.905523 4.320142 4.237895 5.314954 5.286379 44 H 9.722042 8.244950 10.446746 9.082060 10.157657 45 H 1.082447 3.404982 2.127456 3.874272 3.387900 46 H 3.395764 1.081056 3.872264 2.140369 3.393918 47 H 2.143857 3.873959 1.082744 3.411575 2.161180 48 H 3.874924 2.146016 3.411760 1.082975 2.159185 31 32 33 34 35 31 C 0.000000 32 H 9.819948 0.000000 33 H 8.487754 3.244826 0.000000 34 H 10.104927 2.621065 1.771129 0.000000 35 H 8.367488 3.057845 4.329939 4.791638 0.000000 36 H 10.080284 2.489806 4.744765 4.539180 1.773102 37 H 9.094818 2.459726 4.878149 4.894019 1.770868 38 H 8.823085 4.058150 2.614648 3.480931 3.547598 39 H 10.669322 4.333797 4.571066 4.607391 3.542305 40 H 14.046119 4.540645 6.161596 4.666835 6.436642 41 H 13.124282 5.822348 6.632238 6.139538 5.520983 42 H 11.969288 4.939064 3.591702 2.552604 6.891236 43 H 6.617128 5.140461 4.735501 5.472971 5.964331 44 H 11.143589 7.047555 4.765917 5.207554 7.256491 45 H 4.579168 6.823855 6.038390 7.193450 6.737658 46 H 4.590543 5.637291 4.589212 6.112955 3.964738 47 H 2.679095 8.948370 7.842817 9.242093 8.255942 48 H 2.677790 8.097214 6.808178 8.447364 6.214618 36 37 38 39 40 36 H 0.000000 37 H 1.767571 0.000000 38 H 4.052766 4.859799 0.000000 39 H 3.182909 4.713478 2.477538 0.000000 40 H 4.918882 6.137284 6.102210 4.947416 0.000000 41 H 4.505277 6.267760 4.823306 2.485292 4.299200 42 H 6.434245 7.204964 4.541747 5.394459 4.701391 43 H 6.824010 5.583708 6.708224 8.396345 9.415728 44 H 7.415208 8.446486 3.738629 4.860277 7.280318 45 H 8.004510 6.699470 7.541947 9.386747 11.246161 46 H 5.656582 5.033080 4.454093 6.127987 9.601752 47 H 9.765718 8.519020 8.924471 10.855641 13.361558 48 H 7.968733 7.294445 6.540725 8.214740 12.028015 41 42 43 44 45 41 H 0.000000 42 H 6.283549 0.000000 43 H 10.521535 7.711587 0.000000 44 H 6.049790 4.178382 9.335267 0.000000 45 H 11.707005 9.359051 2.242653 10.184549 0.000000 46 H 8.577310 8.089411 4.803666 7.496664 4.300314 47 H 13.282263 11.260937 4.679206 11.372400 2.446468 48 H 10.639063 10.249001 6.335372 9.057754 4.957226 46 47 48 46 H 0.000000 47 H 4.955004 0.000000 48 H 2.468164 4.307784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694968 0.0612987 0.0584909 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 3070.1646809213 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.03D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-12418.chk" B after Tr= -0.005268 0.016544 0.002984 Rot= 0.999999 -0.000816 -0.000090 0.000813 Ang= -0.13 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42435363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1900. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1453 727. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1900. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 1636 721. Error on total polarization charges = 0.02055 SCF Done: E(RB3LYP) = -1795.82330223 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000410498 -0.000118232 0.000026252 2 9 0.000325525 -0.000470538 -0.000143558 3 9 -0.000107110 -0.000085805 0.000038863 4 8 0.000239550 -0.000206334 0.000401930 5 7 0.000623370 0.000815516 -0.001206994 6 7 0.000548331 0.000300308 0.000196596 7 7 0.001410408 -0.001747702 -0.001314806 8 7 -0.001456129 0.000976658 0.000970868 9 7 -0.000536781 -0.000167748 0.000225074 10 6 -0.000148545 0.000001023 0.000168521 11 6 -0.000268150 0.001003710 -0.000793359 12 6 0.000537742 -0.000164651 -0.000351407 13 6 -0.000172114 0.000574060 -0.000086811 14 6 0.000095916 0.000205940 0.000110016 15 6 0.000477938 0.000341798 0.000042771 16 6 0.000353397 0.000040494 0.000089895 17 6 0.000387841 -0.000224413 0.000356853 18 6 -0.000382434 -0.000144356 -0.000858708 19 6 -0.000451672 -0.000065304 -0.000403685 20 6 -0.000402101 -0.000140317 0.000135146 21 6 0.000265799 0.001824733 -0.001950363 22 6 -0.000317423 0.000009988 0.000340431 23 6 0.000244473 0.000122247 0.000047795 24 6 -0.000124918 0.000161776 -0.000493742 25 6 -0.000479198 -0.002499552 0.003069778 26 6 -0.000285367 0.000145296 -0.000481929 27 6 -0.000434923 -0.000507798 0.001069827 28 6 -0.000332473 0.000178154 -0.000635538 29 6 0.000422081 -0.000135377 0.000738257 30 6 0.000082154 -0.000020485 0.000130359 31 6 0.001126877 0.000317708 -0.000444557 32 1 -0.000809884 -0.000134582 0.000597071 33 1 0.000300046 -0.000161950 -0.000137382 34 1 -0.000046840 -0.000030228 0.000077189 35 1 0.000105320 0.000185511 -0.000042152 36 1 0.000040756 -0.000000336 0.000029513 37 1 0.000178246 -0.000076546 -0.000048545 38 1 -0.000176885 -0.000257383 0.000366193 39 1 0.000210491 0.000021772 0.000030681 40 1 0.000053644 0.000039286 -0.000098568 41 1 0.000027157 0.000001237 0.000162796 42 1 -0.000265327 0.000237176 -0.000051815 43 1 -0.000196934 0.000047075 -0.000080834 44 1 -0.000055301 -0.000108271 0.000261619 45 1 -0.000016621 -0.000054203 0.000026176 46 1 -0.000458656 -0.000086717 0.000023048 47 1 0.000120441 0.000087324 -0.000231078 48 1 0.000158781 -0.000029962 0.000122313 ------------------------------------------------------------------- Cartesian Forces: Max 0.003069778 RMS 0.000592177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002739075 RMS 0.000491121 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= -4.88D-04 DEPred=-7.22D-04 R= 6.76D-01 TightC=F SS= 1.41D+00 RLast= 2.99D-01 DXNew= 2.5227D-01 8.9569D-01 Trust test= 6.76D-01 RLast= 2.99D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Eigenvalues --- 0.00228 0.00250 0.00286 0.00618 0.00752 Eigenvalues --- 0.00927 0.01106 0.01172 0.01399 0.01571 Eigenvalues --- 0.01598 0.01628 0.01695 0.01696 0.01753 Eigenvalues --- 0.01925 0.02042 0.02053 0.02113 0.02118 Eigenvalues --- 0.02137 0.02141 0.02154 0.02156 0.02161 Eigenvalues --- 0.02186 0.02195 0.02206 0.02227 0.02237 Eigenvalues --- 0.02279 0.02284 0.02287 0.02335 0.02439 Eigenvalues --- 0.02490 0.02521 0.02570 0.03551 0.04625 Eigenvalues --- 0.04820 0.04956 0.05389 0.05463 0.05629 Eigenvalues --- 0.05857 0.06362 0.06893 0.09391 0.12828 Eigenvalues --- 0.14394 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 0.16965 Eigenvalues --- 0.17177 0.18426 0.19245 0.21776 0.22118 Eigenvalues --- 0.22538 0.22749 0.23261 0.23645 0.23866 Eigenvalues --- 0.23941 0.24340 0.24621 0.24813 0.24985 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25352 0.26306 0.27209 0.28204 0.28278 Eigenvalues --- 0.28599 0.30181 0.31543 0.31954 0.34567 Eigenvalues --- 0.34620 0.34737 0.34844 0.34981 0.35093 Eigenvalues --- 0.35299 0.35567 0.35626 0.35636 0.35723 Eigenvalues --- 0.35786 0.35799 0.35836 0.36072 0.36135 Eigenvalues --- 0.36253 0.37229 0.40822 0.41393 0.41918 Eigenvalues --- 0.42222 0.42723 0.43157 0.44976 0.45274 Eigenvalues --- 0.46342 0.46442 0.46639 0.47054 0.47397 Eigenvalues --- 0.47645 0.48018 0.48206 0.48886 0.50683 Eigenvalues --- 0.50927 0.52425 0.52692 0.54135 0.58273 Eigenvalues --- 0.60783 0.65219 1.30054 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.50674438D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.40244 0.21064 0.38692 Iteration 1 RMS(Cart)= 0.03537634 RMS(Int)= 0.00022766 Iteration 2 RMS(Cart)= 0.00042205 RMS(Int)= 0.00000387 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33280 -0.00022 0.00272 -0.00310 -0.00038 3.33242 R2 3.25327 0.00003 0.00282 -0.00265 0.00017 3.25344 R3 2.57994 0.00002 0.00172 -0.00170 0.00002 2.57996 R4 2.56293 0.00011 -0.00497 0.00503 0.00006 2.56299 R5 2.68169 -0.00075 -0.00427 0.00323 -0.00104 2.68065 R6 1.84156 -0.00025 -0.00043 0.00034 -0.00009 1.84147 R7 2.57401 -0.00181 -0.00195 0.00016 -0.00180 2.57221 R8 2.75828 -0.00040 -0.00206 0.00177 -0.00029 2.75799 R9 2.54187 0.00099 0.00334 -0.00227 0.00107 2.54294 R10 2.45188 -0.00044 -0.00289 0.00248 -0.00041 2.45147 R11 2.61571 -0.00115 -0.00219 0.00084 -0.00135 2.61436 R12 2.50103 0.00057 0.00116 -0.00057 0.00058 2.50161 R13 2.50760 -0.00184 -0.00426 0.00253 -0.00174 2.50586 R14 2.56757 -0.00053 -0.00175 0.00103 -0.00072 2.56685 R15 2.18682 -0.00061 -0.00102 0.00076 -0.00026 2.18656 R16 2.97698 -0.00194 -0.00119 -0.00280 -0.00400 2.97298 R17 2.93879 -0.00100 -0.00123 -0.00061 -0.00184 2.93695 R18 2.91934 -0.00044 -0.00110 0.00052 -0.00058 2.91876 R19 2.90941 -0.00023 -0.00061 0.00021 -0.00040 2.90901 R20 2.85886 -0.00057 -0.00137 0.00031 -0.00107 2.85779 R21 2.06036 0.00094 0.00201 -0.00084 0.00117 2.06153 R22 2.05981 0.00023 0.00050 -0.00012 0.00037 2.06018 R23 2.05461 0.00009 0.00060 -0.00028 0.00032 2.05493 R24 2.63748 -0.00027 -0.00095 0.00075 -0.00020 2.63728 R25 2.64548 -0.00056 -0.00073 0.00010 -0.00063 2.64485 R26 2.05812 0.00016 -0.00030 0.00057 0.00027 2.05839 R27 2.06223 -0.00005 0.00027 -0.00034 -0.00007 2.06216 R28 2.06315 0.00012 0.00032 -0.00012 0.00020 2.06334 R29 2.61686 0.00034 0.00005 0.00034 0.00039 2.61725 R30 2.63151 0.00031 -0.00019 0.00055 0.00036 2.63187 R31 2.04291 0.00012 0.00047 -0.00032 0.00015 2.04306 R32 2.59318 0.00053 0.00029 0.00031 0.00061 2.59379 R33 2.78609 -0.00030 -0.00016 -0.00033 -0.00049 2.78561 R34 2.61725 -0.00032 0.00054 -0.00092 -0.00038 2.61687 R35 2.04448 -0.00012 -0.00018 -0.00000 -0.00018 2.04430 R36 2.61566 -0.00020 0.00051 -0.00078 -0.00027 2.61539 R37 2.04558 -0.00016 -0.00015 -0.00010 -0.00025 2.04533 R38 2.03872 -0.00003 0.00039 -0.00043 -0.00004 2.03867 R39 2.03783 -0.00019 -0.00027 -0.00002 -0.00029 2.03754 R40 2.65666 -0.00028 -0.00160 0.00125 -0.00035 2.65631 R41 2.65667 -0.00127 -0.00190 0.00031 -0.00159 2.65507 R42 2.03985 -0.00025 -0.00028 -0.00013 -0.00041 2.03945 R43 2.61788 0.00042 0.00050 -0.00000 0.00050 2.61838 R44 2.04553 0.00004 0.00073 -0.00066 0.00007 2.04560 R45 2.62042 0.00059 0.00063 0.00005 0.00068 2.62110 R46 2.04290 0.00036 0.00077 -0.00020 0.00057 2.04347 R47 2.65517 -0.00069 -0.00143 0.00057 -0.00085 2.65432 R48 2.04609 -0.00003 0.00021 -0.00026 -0.00005 2.04604 R49 2.65167 -0.00038 -0.00104 0.00057 -0.00047 2.65120 R50 2.04653 -0.00012 0.00012 -0.00031 -0.00019 2.04634 R51 2.69736 0.00064 0.00207 -0.00119 0.00088 2.69824 A1 1.55985 -0.00051 -0.00212 0.00117 -0.00096 1.55890 A2 1.89295 -0.00076 -0.00010 -0.00174 -0.00184 1.89111 A3 2.10541 -0.00086 -0.00176 0.00076 -0.00099 2.10443 A4 1.90519 0.00048 -0.00062 0.00135 0.00073 1.90592 A5 2.27258 0.00038 0.00237 -0.00211 0.00026 2.27284 A6 1.96606 -0.00013 0.00141 -0.00194 -0.00053 1.96553 A7 1.80252 -0.00216 -0.00327 -0.00143 -0.00471 1.79781 A8 1.80449 -0.00228 -0.00341 -0.00237 -0.00578 1.79871 A9 1.87319 0.00025 -0.00011 -0.00203 -0.00215 1.87104 A10 1.90479 -0.00059 -0.00137 -0.00046 -0.00184 1.90296 A11 1.92297 0.00017 0.00122 0.00115 0.00238 1.92535 A12 1.92185 -0.00023 0.00033 -0.00179 -0.00146 1.92038 A13 1.90808 -0.00034 -0.00294 0.00415 0.00121 1.90929 A14 1.93208 0.00073 0.00278 -0.00106 0.00173 1.93380 A15 1.95042 0.00037 -0.00244 0.00239 -0.00004 1.95038 A16 1.98589 -0.00061 -0.00306 -0.00042 -0.00346 1.98243 A17 1.85227 -0.00008 0.00083 -0.00024 0.00058 1.85285 A18 1.92287 0.00001 -0.00148 0.00052 -0.00093 1.92194 A19 1.88491 0.00012 0.00476 -0.00154 0.00322 1.88813 A20 1.86119 0.00022 0.00215 -0.00101 0.00114 1.86233 A21 1.96349 -0.00116 -0.00141 -0.00072 -0.00213 1.96136 A22 1.88471 0.00045 0.00108 0.00028 0.00137 1.88608 A23 1.87139 0.00042 0.00217 -0.00174 0.00043 1.87182 A24 1.89873 -0.00012 -0.00442 0.00293 -0.00148 1.89725 A25 1.94359 0.00053 0.00079 0.00045 0.00124 1.94483 A26 1.90018 -0.00009 0.00198 -0.00130 0.00069 1.90086 A27 2.15357 -0.00022 0.00035 -0.00067 -0.00031 2.15326 A28 2.10799 0.00007 -0.00078 0.00089 0.00012 2.10811 A29 2.02162 0.00015 0.00037 -0.00021 0.00017 2.02179 A30 1.93572 -0.00025 -0.00506 0.00398 -0.00107 1.93465 A31 1.93266 0.00004 0.00041 -0.00012 0.00030 1.93296 A32 1.91280 0.00012 0.00166 -0.00114 0.00051 1.91331 A33 1.89927 0.00008 0.00112 -0.00105 0.00008 1.89934 A34 1.89513 0.00001 0.00085 -0.00109 -0.00024 1.89489 A35 1.88721 0.00001 0.00116 -0.00071 0.00045 1.88766 A36 1.97551 0.00058 0.00070 0.00047 0.00118 1.97668 A37 2.10105 -0.00021 0.00135 -0.00174 -0.00038 2.10067 A38 2.20574 -0.00038 -0.00183 0.00113 -0.00069 2.20505 A39 2.08592 -0.00023 -0.00080 0.00046 -0.00034 2.08558 A40 2.03112 0.00030 0.00086 -0.00040 0.00046 2.03158 A41 2.16614 -0.00007 -0.00005 -0.00006 -0.00011 2.16603 A42 2.13661 -0.00010 -0.00071 0.00055 -0.00016 2.13644 A43 2.06466 -0.00013 -0.00355 0.00316 -0.00038 2.06428 A44 2.08188 0.00023 0.00426 -0.00372 0.00055 2.08242 A45 1.99653 0.00002 -0.00051 0.00054 0.00003 1.99656 A46 2.08602 -0.00109 -0.00411 0.00166 -0.00245 2.08357 A47 2.20064 0.00107 0.00461 -0.00219 0.00241 2.20305 A48 2.04306 -0.00001 0.00097 -0.00091 0.00005 2.04312 A49 2.11274 0.00003 0.00051 -0.00043 0.00008 2.11282 A50 2.12738 -0.00002 -0.00148 0.00134 -0.00013 2.12725 A51 2.06398 0.00007 0.00167 -0.00148 0.00020 2.06418 A52 2.11875 -0.00002 0.00109 -0.00109 -0.00001 2.11874 A53 2.10045 -0.00006 -0.00276 0.00257 -0.00019 2.10026 A54 1.92259 0.00122 0.00261 0.00051 0.00312 1.92571 A55 2.14738 -0.00025 -0.00025 -0.00012 -0.00037 2.14701 A56 2.21318 -0.00097 -0.00235 -0.00041 -0.00276 2.21042 A57 1.92678 0.00004 0.00052 -0.00025 0.00027 1.92705 A58 2.10252 -0.00011 0.00055 -0.00098 -0.00043 2.10209 A59 2.25388 0.00007 -0.00107 0.00123 0.00016 2.25404 A60 2.06625 -0.00008 0.00078 -0.00093 -0.00015 2.06611 A61 2.08198 0.00012 0.00147 -0.00119 0.00029 2.08226 A62 2.13495 -0.00005 -0.00225 0.00211 -0.00014 2.13481 A63 2.11768 0.00113 0.00377 -0.00121 0.00256 2.12023 A64 2.09688 -0.00092 -0.00366 0.00161 -0.00205 2.09484 A65 2.06863 -0.00021 -0.00011 -0.00040 -0.00051 2.06811 A66 1.98996 0.00274 0.00470 0.00196 0.00665 1.99661 A67 2.12971 -0.00125 -0.00184 -0.00108 -0.00292 2.12679 A68 2.16351 -0.00149 -0.00286 -0.00087 -0.00373 2.15978 A69 2.11197 0.00013 0.00010 0.00019 0.00029 2.11226 A70 2.10138 -0.00009 -0.00085 0.00062 -0.00023 2.10115 A71 2.06982 -0.00004 0.00074 -0.00080 -0.00006 2.06976 A72 2.11202 -0.00001 -0.00119 0.00108 -0.00011 2.11191 A73 2.08039 -0.00029 -0.00322 0.00221 -0.00101 2.07939 A74 2.09077 0.00030 0.00441 -0.00329 0.00112 2.09189 A75 2.09148 0.00028 0.00156 -0.00086 0.00069 2.09218 A76 2.09622 0.00014 0.00175 -0.00112 0.00063 2.09684 A77 2.09548 -0.00042 -0.00331 0.00199 -0.00132 2.09416 A78 2.09109 0.00050 0.00277 -0.00156 0.00121 2.09230 A79 2.09746 -0.00008 0.00039 -0.00040 -0.00001 2.09745 A80 2.09463 -0.00042 -0.00316 0.00196 -0.00120 2.09343 A81 2.09118 -0.00069 -0.00313 0.00156 -0.00157 2.08961 A82 2.09544 0.00029 0.00096 -0.00030 0.00067 2.09611 A83 2.09657 0.00040 0.00216 -0.00126 0.00090 2.09747 A84 3.14100 0.00002 -0.00010 0.00031 0.00021 3.14121 A85 3.14085 0.00001 0.00004 0.00052 0.00056 3.14140 D1 0.00855 0.00003 -0.00013 0.00122 0.00109 0.00965 D2 3.10758 0.00009 0.00581 -0.00202 0.00377 3.11135 D3 -0.00425 -0.00008 -0.00087 -0.00180 -0.00267 -0.00692 D4 3.13279 -0.00004 -0.00040 -0.00106 -0.00146 3.13133 D5 -2.76430 0.00011 0.00894 -0.00266 0.00628 -2.75802 D6 -0.68193 -0.00036 0.00852 -0.00622 0.00230 -0.67963 D7 1.44291 0.00027 0.01186 -0.00710 0.00477 1.44768 D8 3.13759 0.00006 -0.00127 0.00220 0.00092 3.13851 D9 -0.00540 0.00017 0.00163 0.00321 0.00484 -0.00056 D10 -1.02803 0.00049 0.00317 0.00856 0.01173 -1.01630 D11 1.06753 -0.00008 -0.00246 0.01195 0.00949 1.07702 D12 3.11257 0.00027 0.00158 0.00966 0.01123 3.12381 D13 2.11528 0.00035 -0.00042 0.00731 0.00689 2.12217 D14 -2.07234 -0.00022 -0.00606 0.01070 0.00465 -2.06769 D15 -0.02729 0.00013 -0.00202 0.00841 0.00639 -0.02090 D16 0.00137 -0.00015 -0.00140 -0.00335 -0.00475 -0.00339 D17 -3.13246 -0.00012 -0.00313 -0.00033 -0.00346 -3.13592 D18 3.14139 -0.00002 0.00188 -0.00222 -0.00034 3.14105 D19 0.00756 0.00001 0.00015 0.00080 0.00095 0.00851 D20 -0.01036 0.00003 0.00108 -0.00026 0.00082 -0.00953 D21 -3.10633 -0.00004 -0.00535 0.00330 -0.00206 -3.10839 D22 0.00713 -0.00010 -0.00182 -0.00119 -0.00301 0.00412 D23 -3.13366 -0.00002 -0.00034 0.00010 -0.00022 -3.13388 D24 0.00781 -0.00012 -0.00137 -0.00208 -0.00345 0.00436 D25 -3.13751 -0.00008 -0.00198 -0.00000 -0.00198 -3.13950 D26 0.00320 0.00007 0.00051 0.00194 0.00245 0.00564 D27 3.13666 0.00004 0.00233 -0.00122 0.00111 3.13777 D28 -0.00708 0.00003 0.00057 0.00015 0.00073 -0.00635 D29 3.13833 -0.00000 0.00120 -0.00198 -0.00078 3.13756 D30 -0.94838 0.00004 0.03060 -0.00035 0.03026 -0.91812 D31 1.24306 -0.00013 0.02420 0.00200 0.02620 1.26926 D32 -2.99903 -0.00025 0.02568 0.00038 0.02606 -2.97297 D33 -3.01977 0.00074 0.03212 0.00240 0.03452 -2.98525 D34 -0.82833 0.00056 0.02573 0.00474 0.03046 -0.79787 D35 1.21276 0.00044 0.02721 0.00312 0.03033 1.24309 D36 1.13716 0.00020 0.03036 0.00217 0.03253 1.16969 D37 -2.95459 0.00003 0.02397 0.00451 0.02847 -2.92612 D38 -0.91349 -0.00009 0.02544 0.00289 0.02834 -0.88516 D39 1.14056 -0.00002 -0.00596 0.01501 0.00905 1.14962 D40 -0.94687 0.00022 -0.00350 0.01315 0.00966 -0.93721 D41 -3.04117 0.00009 -0.00358 0.01259 0.00900 -3.03216 D42 -3.09071 -0.00021 -0.00671 0.01124 0.00452 -3.08619 D43 1.10505 0.00003 -0.00426 0.00937 0.00512 1.11017 D44 -0.98925 -0.00010 -0.00434 0.00881 0.00447 -0.98478 D45 -0.97876 -0.00031 -0.00836 0.01456 0.00620 -0.97256 D46 -3.06619 -0.00007 -0.00590 0.01270 0.00680 -3.05939 D47 1.12270 -0.00020 -0.00598 0.01213 0.00615 1.12884 D48 -3.07987 -0.00035 -0.02266 -0.00798 -0.03063 -3.11051 D49 0.06515 -0.00010 -0.01451 -0.01084 -0.02535 0.03980 D50 1.14877 -0.00055 -0.02148 -0.00867 -0.03015 1.11862 D51 -1.98939 -0.00030 -0.01333 -0.01154 -0.02487 -2.01426 D52 -0.97131 -0.00050 -0.02174 -0.00849 -0.03024 -1.00154 D53 2.17372 -0.00025 -0.01359 -0.01136 -0.02495 2.14876 D54 1.13777 -0.00026 -0.00496 -0.00502 -0.00998 1.12779 D55 -0.97270 -0.00022 -0.00328 -0.00628 -0.00956 -0.98227 D56 -3.05320 -0.00033 -0.00602 -0.00461 -0.01063 -3.06382 D57 -1.08799 0.00025 0.00205 -0.00671 -0.00466 -1.09265 D58 3.08471 0.00029 0.00373 -0.00797 -0.00424 3.08048 D59 1.00422 0.00018 0.00099 -0.00630 -0.00530 0.99892 D60 -3.11449 -0.00008 -0.00243 -0.00491 -0.00735 -3.12184 D61 1.05822 -0.00004 -0.00075 -0.00618 -0.00692 1.05129 D62 -1.02227 -0.00015 -0.00350 -0.00450 -0.00799 -1.03026 D63 1.92838 -0.00019 -0.00161 -0.00148 -0.00309 1.92529 D64 -1.26182 -0.00010 0.00522 -0.00521 0.00001 -1.26180 D65 -2.14882 -0.00016 -0.00840 0.00182 -0.00658 -2.15541 D66 0.94416 -0.00007 -0.00157 -0.00191 -0.00348 0.94068 D67 -0.10751 0.00011 -0.00231 -0.00030 -0.00261 -0.11012 D68 2.98547 0.00020 0.00453 -0.00403 0.00050 2.98596 D69 0.00787 -0.00022 0.00144 -0.00248 -0.00104 0.00683 D70 -3.13778 0.00010 0.00450 -0.00206 0.00244 -3.13535 D71 -3.13700 -0.00046 -0.00635 0.00026 -0.00608 3.14011 D72 0.00053 -0.00013 -0.00329 0.00068 -0.00261 -0.00207 D73 3.13724 -0.00006 -0.00407 0.00238 -0.00169 3.13555 D74 0.00471 -0.00012 -0.00477 0.00307 -0.00170 0.00301 D75 -0.00117 0.00017 0.00349 -0.00028 0.00321 0.00204 D76 -3.13370 0.00012 0.00279 0.00041 0.00320 -3.13050 D77 3.13816 0.00032 0.00401 -0.00017 0.00383 -3.14120 D78 -0.00164 0.00026 0.00315 -0.00030 0.00285 0.00120 D79 0.00051 0.00001 0.00104 -0.00058 0.00046 0.00097 D80 -3.13929 -0.00006 0.00018 -0.00071 -0.00053 -3.13982 D81 0.00074 -0.00009 -0.00150 -0.00019 -0.00169 -0.00095 D82 -3.13899 -0.00006 -0.00171 0.00079 -0.00092 -3.13991 D83 3.13319 -0.00004 -0.00083 -0.00086 -0.00169 3.13150 D84 -0.00655 -0.00001 -0.00104 0.00013 -0.00091 -0.00746 D85 -0.00047 0.00012 0.00169 0.00207 0.00376 0.00329 D86 -3.13700 0.00008 0.00116 0.00126 0.00242 -3.13458 D87 3.14025 0.00003 0.00006 0.00068 0.00075 3.14100 D88 0.00372 -0.00001 -0.00046 -0.00013 -0.00059 0.00313 D89 -3.02332 -0.00005 0.00139 -0.00346 -0.00207 -3.02539 D90 0.12016 -0.00007 0.00111 -0.00395 -0.00285 0.11731 D91 0.11919 0.00004 0.00307 -0.00200 0.00108 0.12027 D92 -3.02052 0.00001 0.00279 -0.00250 0.00030 -3.02022 D93 -3.14081 -0.00003 -0.00045 -0.00034 -0.00079 3.14159 D94 -0.00099 0.00008 0.00121 0.00006 0.00127 0.00028 D95 -0.00102 0.00004 0.00041 -0.00021 0.00021 -0.00081 D96 3.13879 0.00015 0.00208 0.00019 0.00227 3.14106 D97 3.14020 0.00007 0.00070 0.00071 0.00140 -3.14159 D98 0.00040 -0.00004 -0.00098 0.00031 -0.00067 -0.00028 D99 -0.00324 0.00004 0.00091 -0.00027 0.00064 -0.00260 D100 3.14015 -0.00007 -0.00077 -0.00067 -0.00144 3.13871 D101 -3.13530 -0.00002 0.00020 -0.00065 -0.00046 -3.13576 D102 0.01297 0.00001 0.00142 -0.00137 0.00005 0.01302 D103 0.00444 0.00001 0.00047 -0.00016 0.00031 0.00474 D104 -3.13048 0.00003 0.00169 -0.00088 0.00081 -3.12967 D105 3.13655 0.00001 -0.00044 0.00073 0.00029 3.13684 D106 -0.00356 0.00001 -0.00092 0.00122 0.00030 -0.00326 D107 -0.00321 -0.00002 -0.00072 0.00025 -0.00047 -0.00368 D108 3.13987 -0.00002 -0.00119 0.00074 -0.00045 3.13941 D109 -0.00260 -0.00000 0.00001 -0.00006 -0.00006 -0.00265 D110 -3.14064 0.00001 0.00050 -0.00019 0.00031 -3.14033 D111 3.13243 -0.00002 -0.00120 0.00065 -0.00055 3.13188 D112 -0.00560 -0.00001 -0.00070 0.00052 -0.00019 -0.00579 D113 0.00017 0.00001 0.00049 -0.00011 0.00037 0.00054 D114 -3.13958 -0.00001 -0.00009 -0.00009 -0.00018 -3.13976 D115 3.14027 0.00001 0.00096 -0.00060 0.00036 3.14063 D116 0.00051 -0.00001 0.00038 -0.00057 -0.00019 0.00032 D117 -0.00054 -0.00000 -0.00025 0.00020 -0.00005 -0.00058 D118 3.14107 0.00002 0.00038 0.00015 0.00053 -3.14158 D119 3.13750 -0.00001 -0.00073 0.00032 -0.00041 3.13709 D120 -0.00407 0.00001 -0.00010 0.00027 0.00017 -0.00390 D121 0.00174 -0.00001 0.00000 -0.00011 -0.00011 0.00163 D122 -3.13987 -0.00003 -0.00063 -0.00006 -0.00069 -3.14056 D123 3.14150 0.00002 0.00058 -0.00014 0.00044 -3.14125 D124 -0.00011 -0.00000 -0.00005 -0.00009 -0.00014 -0.00026 Item Value Threshold Converged? Maximum Force 0.002739 0.000450 NO RMS Force 0.000491 0.000300 NO Maximum Displacement 0.141480 0.001800 NO RMS Displacement 0.035342 0.001200 NO Predicted change in Energy=-1.267283D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752417 -1.695473 2.558735 2 9 0 -3.576702 -1.146401 1.753543 3 9 0 -7.064884 -1.200624 -1.383376 4 8 0 -0.921919 0.289442 -1.315374 5 7 0 -2.142597 2.083079 0.697008 6 7 0 1.562771 -1.010117 0.219351 7 7 0 -1.831778 2.809248 -0.411510 8 7 0 -3.469761 3.827961 0.755616 9 7 0 8.719354 0.915092 -1.608183 10 6 0 -1.587871 -0.202587 -0.163561 11 6 0 -0.886806 -1.552467 0.238180 12 6 0 -1.445356 0.833867 0.985737 13 6 0 -3.075925 -0.471334 -0.478331 14 6 0 -0.809211 -2.530078 -0.948391 15 6 0 0.484394 -1.364165 0.847557 16 6 0 -3.991402 -0.926817 0.471461 17 6 0 -3.582330 -0.273791 -1.768058 18 6 0 2.670179 -0.964610 1.047319 19 6 0 -5.326696 -1.179436 0.204315 20 6 0 -4.915970 -0.512182 -2.090961 21 6 0 -3.122450 2.708190 1.375198 22 6 0 2.416132 -1.303343 2.352954 23 6 0 -5.761973 -0.961717 -1.092129 24 6 0 3.975480 -0.569168 0.488101 25 6 0 -2.656187 3.841946 -0.332008 26 6 0 5.153249 -0.640102 1.252110 27 6 0 4.062268 -0.107498 -0.836047 28 6 0 6.374245 -0.259454 0.719076 29 6 0 5.279028 0.275147 -1.380954 30 6 0 6.445877 0.202677 -0.605393 31 6 0 7.701594 0.596161 -1.159552 32 1 0 -1.513601 -2.002325 1.009443 33 1 0 -0.387870 1.060802 1.122725 34 1 0 -1.847111 0.448888 1.920014 35 1 0 -0.174804 -2.130857 -1.738720 36 1 0 -1.802699 -2.721461 -1.357262 37 1 0 -0.390260 -3.481051 -0.613247 38 1 0 -1.082295 1.248689 -1.376207 39 1 0 -2.904468 0.068692 -2.537524 40 1 0 -5.994265 -1.530496 0.979807 41 1 0 -5.289846 -0.355315 -3.094493 42 1 0 -3.536285 2.326460 2.295455 43 1 0 3.094117 -1.341930 3.190457 44 1 0 -2.665534 4.622058 -1.077713 45 1 0 5.123398 -1.001686 2.271983 46 1 0 3.162993 -0.050637 -1.433881 47 1 0 7.272747 -0.321052 1.320057 48 1 0 5.330213 0.630591 -2.402550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437464 0.000000 3 F 8.768997 4.691547 0.000000 4 O 4.663904 4.304390 6.321467 0.000000 5 N 5.111222 3.688152 6.272129 2.959201 0.000000 6 N 2.568872 5.365306 8.777327 3.196548 4.850337 7 N 5.982719 4.835223 6.664008 2.827408 1.361154 8 N 7.182364 5.074601 6.541167 4.827175 2.193038 9 N 9.362176 12.912938 15.926988 9.665987 11.165128 10 C 3.888001 2.919165 5.699272 1.418541 2.504509 11 C 2.844728 3.113962 6.397022 2.409853 3.873594 12 C 3.701633 3.008924 6.428915 2.421879 1.459465 13 C 5.037706 2.384902 4.154848 2.432933 2.962692 14 C 3.928763 4.107799 6.410156 2.845535 5.076068 15 C 1.763443 4.166622 7.873716 3.064376 4.336731 16 C 5.239405 1.365258 3.600234 3.754170 3.539552 17 C 6.287475 3.628106 3.624248 2.756800 3.701921 18 C 2.548794 6.289303 10.036704 4.478631 5.707359 19 C 6.539511 2.337451 2.354254 4.885603 4.585328 20 C 7.426336 4.120205 2.364838 4.146876 4.711661 21 C 5.983946 3.899662 6.199301 4.234603 1.345667 22 C 1.721644 6.024781 10.191191 5.209239 5.915405 23 C 7.503631 3.592683 1.356274 5.004134 5.056844 24 C 3.993022 7.679193 11.215650 5.289069 6.671501 25 C 7.116038 5.484567 6.780080 4.073694 2.101491 26 C 4.710456 8.758985 12.511704 6.660607 7.807254 27 C 5.000132 8.132599 11.194106 5.022891 6.756422 28 C 6.086989 10.043811 13.635112 7.594358 8.833150 29 C 6.316225 9.501043 12.431816 6.201310 7.916253 30 C 6.784553 10.384444 13.605703 7.402432 8.887859 31 C 8.207819 11.778056 14.877076 8.630372 10.127479 32 H 2.762119 2.354289 6.097954 3.317689 4.145332 33 H 3.310503 3.929164 7.481785 2.612380 2.074934 34 H 3.429840 2.358844 6.392059 3.368848 2.062434 35 H 4.417852 4.973728 6.961667 2.568122 5.249975 36 H 4.787097 3.912162 5.477611 3.137366 5.236331 37 H 3.815162 4.604964 7.095354 3.871984 5.978879 38 H 5.245763 4.664103 6.464561 0.974462 2.473594 39 H 6.515899 4.510167 4.500253 2.339420 3.885923 40 H 6.930941 2.567257 2.615278 5.857365 5.288974 41 H 8.382360 5.202320 2.606382 4.760228 5.497856 42 H 5.885425 3.515120 6.198801 4.901269 2.134627 43 H 2.451045 6.826622 11.142047 6.252393 6.735810 44 H 8.050921 6.490097 7.304199 4.676349 3.141578 45 H 4.434980 8.716735 12.726172 7.147167 8.049286 46 H 4.945436 7.535506 10.292447 4.100756 6.102681 47 H 6.777762 10.889429 14.616766 8.629643 9.737389 48 H 7.140108 9.988191 12.571018 6.355115 8.219481 6 7 8 9 10 6 N 0.000000 7 N 5.148640 0.000000 8 N 7.001497 2.254539 0.000000 9 N 7.633019 10.786391 12.753308 0.000000 10 C 3.274946 3.031851 4.542215 10.467809 0.000000 11 C 2.508969 4.509947 5.990693 10.088420 1.573234 12 C 3.610603 2.450255 3.621570 10.490774 1.554167 13 C 4.721710 3.509214 4.490175 11.930102 1.544542 14 C 3.049623 5.462809 7.099777 10.153723 2.576720 15 C 1.297263 4.936322 6.527019 8.890457 2.581842 16 C 5.560516 4.404747 4.791740 13.010798 2.589348 17 C 5.564534 3.796023 4.817258 12.360034 2.560732 18 C 1.383458 6.052917 7.794402 6.868587 4.491982 19 C 6.891564 5.338847 5.369000 14.316554 3.881801 20 C 6.896345 4.833704 5.388076 13.718318 3.858363 21 C 6.092052 2.206439 1.326044 12.342775 3.632538 22 C 2.316564 6.526898 7.970289 7.768054 4.855569 23 C 7.441384 5.489066 5.622225 14.611555 4.342999 24 C 2.467352 6.778439 8.650892 5.394606 5.613370 25 C 6.453381 1.323796 1.358316 11.815161 4.186636 26 C 3.754335 7.965942 9.724525 4.828769 6.902046 27 C 2.859383 6.589948 8.645964 4.830148 5.690813 28 C 4.895252 8.833683 10.658928 3.506456 8.011091 29 C 4.245402 7.610851 9.681360 3.506709 6.990320 30 C 5.098606 8.680516 10.644947 2.584922 8.056088 31 C 6.493585 9.815421 11.786075 1.157075 9.376788 32 H 3.327581 5.027085 6.154936 10.957950 2.149538 33 H 2.984927 2.737848 4.158124 9.508975 2.165799 34 H 4.080227 3.317760 3.925169 11.149696 2.198388 35 H 2.847678 5.376959 7.251619 9.402175 2.862886 36 H 4.091552 5.611064 7.080839 11.135577 2.795676 37 H 3.257769 6.456511 8.048526 10.163712 3.519207 38 H 3.826799 1.981845 4.110633 9.810068 1.957631 39 H 5.359143 3.630599 5.029556 11.691592 2.728135 40 H 7.613008 6.172151 5.927601 15.138335 4.742040 41 H 7.639941 5.401027 5.969577 14.144990 4.724226 42 H 6.437649 3.235133 2.151752 12.939514 4.029783 43 H 3.358957 7.380439 8.702914 7.730743 5.870992 44 H 7.161168 2.103629 2.153710 11.984935 5.027348 45 H 4.109919 8.372504 9.973327 5.626777 7.184119 46 H 2.492886 5.845675 7.989421 5.642355 4.920112 47 H 5.855782 9.782099 11.529717 3.492178 8.984749 48 H 4.874413 7.746283 9.881130 3.492598 7.318958 11 12 13 14 15 11 C 0.000000 12 C 2.562306 0.000000 13 C 2.544500 2.550647 0.000000 14 C 1.539381 3.932132 3.097963 0.000000 15 C 1.512279 2.928204 3.902691 2.501639 0.000000 16 C 3.175591 3.137968 1.395589 3.835722 4.512812 17 C 3.595254 3.657452 1.399595 3.667816 4.956673 18 C 3.694919 4.491764 5.965622 4.305776 2.230965 19 C 4.455662 4.441712 2.456295 4.853930 5.849500 20 C 4.768779 4.829398 2.447042 4.716232 6.206827 21 C 4.944099 2.545076 3.680640 6.179773 5.465511 22 C 3.929851 4.620394 6.234669 4.775625 2.449802 23 C 5.087825 5.116134 2.798585 5.197140 6.552972 24 C 4.967008 5.621531 7.117996 5.366745 3.598459 25 C 5.705744 3.500158 4.336124 6.662877 6.193401 26 C 6.192150 6.766470 8.410838 6.630621 4.741954 27 C 5.266425 5.876988 7.156405 5.441767 4.149086 28 C 7.390940 7.900165 9.528084 7.716101 5.993933 29 C 6.631687 7.150576 8.436658 6.717369 5.535532 30 C 7.586856 8.074754 9.546472 7.760277 6.332877 31 C 8.962749 9.398162 10.851659 9.069276 7.743341 32 H 1.090914 2.837113 2.645423 2.146579 2.103674 33 H 2.803664 1.090203 3.483742 4.166710 2.591723 34 H 2.784991 1.087423 2.847604 4.263710 3.142172 35 H 2.179361 4.222152 3.571988 1.089253 2.776903 36 H 2.179643 4.272903 2.730695 1.091247 3.454602 37 H 2.165853 4.721069 4.036012 1.091875 2.716647 38 H 3.238972 2.425422 2.781945 3.812700 3.771823 39 H 3.795214 3.889457 2.135720 3.697168 4.999624 40 H 5.161069 5.126678 3.429971 5.621556 6.482143 41 H 5.650367 5.730841 3.429171 5.423232 7.063950 42 H 5.128177 2.883605 3.966544 6.445574 5.646502 43 H 4.960646 5.495607 7.230999 5.811861 3.507182 44 H 6.558979 4.482973 5.144931 7.390244 7.033034 45 H 6.368851 6.940621 8.664548 6.921174 4.866286 46 H 4.631646 5.279562 6.325674 4.707625 3.755689 47 H 8.322568 8.800621 10.504846 8.680075 6.884263 48 H 7.098628 7.578268 8.693676 7.056694 6.166377 16 17 18 19 20 16 C 0.000000 17 C 2.368381 0.000000 18 C 6.686532 6.891840 0.000000 19 C 1.384988 2.784467 8.044055 0.000000 20 C 2.755496 1.392728 8.222114 2.425328 0.000000 21 C 3.845139 4.357036 6.866697 4.619881 5.059819 22 C 6.688668 7.350120 1.372575 8.036379 8.610113 23 C 2.362404 2.383477 8.699335 1.384787 1.384004 24 C 7.974923 7.892908 1.474079 9.326491 9.258115 25 C 5.016917 4.456374 7.305868 5.712576 5.211426 26 C 9.182388 9.250186 2.512544 10.545994 10.610450 27 C 8.200150 7.702998 2.493917 9.507053 9.074544 28 C 10.390059 10.262525 3.784850 11.748334 11.637402 29 C 9.529797 8.886780 3.773539 10.821750 10.249975 30 C 10.553301 10.106619 4.283679 11.881049 11.480832 31 C 11.904025 11.333756 5.711516 13.219274 12.700349 32 H 2.754204 3.870656 4.310720 3.983098 4.838300 33 H 4.166560 4.510249 3.668739 5.500377 5.771114 34 H 2.930674 4.139459 4.813054 4.207442 5.140960 35 H 4.571765 3.880823 4.149226 5.587717 5.022235 36 H 3.369777 3.054002 5.373563 4.151496 3.887376 37 H 4.546309 4.670055 4.296072 5.507653 5.610693 38 H 4.075489 2.953247 4.985302 5.138947 4.278855 39 H 3.350590 1.081143 6.707869 3.865577 2.140787 40 H 2.152743 3.866199 8.683166 1.081795 3.410177 41 H 3.837786 2.163721 8.993768 3.400392 1.082343 42 H 3.757379 4.824475 7.135067 4.457549 5.403894 43 H 7.600647 8.384672 2.217010 8.936080 9.630335 44 H 5.911673 5.028561 8.012269 6.510200 5.696626 45 H 9.291236 9.625044 2.742163 10.654169 10.957364 46 H 7.455426 6.757281 2.689715 8.719672 8.118769 47 H 11.312300 11.285893 4.655339 12.677841 12.658452 48 H 9.878156 8.980752 4.639186 11.119427 10.314421 21 22 23 24 25 21 C 0.000000 22 C 6.908278 0.000000 23 C 5.150048 8.880693 0.000000 24 C 7.868204 2.539342 9.872650 0.000000 25 C 2.101751 7.707882 5.770516 8.006842 0.000000 26 C 8.928236 3.023831 11.168749 1.405660 9.142509 27 C 8.027321 3.782795 9.864633 1.405005 7.809597 28 C 9.971190 4.407484 12.290704 2.429680 9.973714 29 C 9.170655 4.962849 11.113818 2.430118 8.762989 30 C 10.087280 5.220992 12.272909 2.809685 9.806456 31 C 11.315722 6.624343 13.553566 4.237532 10.885935 32 H 4.991105 4.211461 4.852642 5.696995 6.104138 33 H 3.202431 3.868472 6.154441 4.700890 3.872502 34 H 2.650992 4.629579 5.137018 6.081890 4.151993 35 H 6.465407 4.913199 5.744687 4.962103 6.618948 36 H 6.220064 5.794419 4.340835 6.436232 6.697604 37 H 7.051630 4.627806 5.952451 5.362063 7.670711 38 H 3.723252 5.714762 5.183240 5.688703 3.208188 39 H 4.724813 7.355817 3.363961 7.542875 4.377601 40 H 5.135184 8.524782 2.161109 10.028048 6.459625 41 H 5.836164 9.484489 2.144781 9.936146 5.673137 42 H 1.078818 6.972090 5.219341 8.250927 3.158295 43 H 7.638347 1.078222 9.844563 2.945622 8.505664 44 H 3.144588 8.526616 6.384879 8.573428 1.079230 45 H 9.086332 2.725224 11.393426 2.164953 9.526988 46 H 7.416795 4.057979 8.977854 2.150122 7.087255 47 H 10.827718 5.061471 13.271511 3.409645 10.892365 48 H 9.488694 5.903117 11.282253 3.410365 8.853391 26 27 28 29 30 26 C 0.000000 27 C 2.415430 0.000000 28 C 1.385587 2.790472 0.000000 29 C 2.790435 1.387027 2.428050 0.000000 30 C 2.414846 2.414746 1.404605 1.402955 0.000000 31 C 3.720017 3.720817 2.454216 2.453751 1.427847 32 H 6.808923 6.171428 8.083318 7.552529 8.415641 33 H 5.797741 5.000544 6.901608 6.244949 7.100905 34 H 7.115970 6.544173 8.338747 7.855472 8.672482 35 H 6.289321 4.781379 7.241060 5.971694 7.110782 36 H 7.715315 6.442228 8.788348 7.689673 8.783786 37 H 6.502386 5.590662 7.610013 6.843918 7.765480 38 H 7.025496 5.347668 7.890798 6.435390 7.639481 39 H 8.932554 7.173666 9.839088 8.267399 9.548824 40 H 11.186331 10.317757 12.436381 11.658502 12.659932 41 H 11.315136 9.624138 12.272063 10.725428 12.009753 42 H 9.241052 8.571375 10.362940 9.769013 10.609850 43 H 2.913722 4.321328 4.247201 5.318512 5.294203 44 H 9.708334 8.227419 10.429535 9.061106 10.137643 45 H 1.082485 3.403735 2.127685 3.872786 3.388027 46 H 3.394574 1.081358 3.871817 2.141621 3.395274 47 H 2.144454 3.873185 1.082718 3.409667 2.159945 48 H 3.873309 2.146251 3.409800 1.082876 2.158145 31 32 33 34 35 31 C 0.000000 32 H 9.817153 0.000000 33 H 8.418081 3.265403 0.000000 34 H 10.034101 2.636061 1.771862 0.000000 35 H 8.355220 3.059625 4.291848 4.778916 0.000000 36 H 10.068629 2.490387 4.738944 4.560003 1.773236 37 H 9.077456 2.466100 4.862307 4.897371 1.770914 38 H 8.810757 4.055422 2.600421 3.477024 3.517995 39 H 10.708202 4.336427 4.551371 4.596977 3.595438 40 H 14.024125 4.505535 6.177938 4.690505 6.451120 41 H 13.169162 5.815063 6.619644 6.135507 5.581606 42 H 11.883641 4.948076 3.590223 2.553339 6.887801 43 H 6.626282 5.140429 4.708807 5.407105 5.966996 44 H 11.121684 7.040285 4.765734 5.203030 7.227899 45 H 4.579916 6.829718 5.995726 7.128538 6.740305 46 H 4.592658 5.625784 4.514438 6.049734 3.944759 47 H 2.678367 8.951150 7.786752 9.171945 8.252123 48 H 2.677625 8.087753 6.731205 8.380427 6.194471 36 37 38 39 40 36 H 0.000000 37 H 1.767914 0.000000 38 H 4.035026 4.840605 0.000000 39 H 3.223642 4.756549 2.461984 0.000000 40 H 4.944645 6.143888 6.115727 4.947309 0.000000 41 H 4.558160 6.319237 4.819629 2.485965 4.298509 42 H 6.467548 7.217008 4.545850 5.371628 4.759066 43 H 6.823757 5.584342 6.708811 8.413242 9.355277 44 H 7.399317 8.429292 3.738363 4.787617 7.291622 45 H 8.006239 6.698673 7.542155 9.419326 11.204990 46 H 5.638906 5.006673 4.440050 6.168172 9.584948 47 H 9.761850 8.511459 8.918557 10.890755 13.326370 48 H 7.950302 7.268494 6.523472 8.254933 12.014759 41 42 43 44 45 41 H 0.000000 42 H 6.270441 0.000000 43 H 10.524488 7.630225 0.000000 44 H 5.977345 4.172078 9.325234 0.000000 45 H 11.732541 9.277242 2.253297 10.174203 0.000000 46 H 8.619800 8.027382 4.801737 7.478814 4.298966 47 H 13.315712 11.171208 4.690580 11.355750 2.447269 48 H 10.688145 10.176542 6.338193 9.034321 4.955639 46 47 48 46 H 0.000000 47 H 4.954531 0.000000 48 H 2.469663 4.305446 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2709065 0.0615723 0.0585748 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 3072.8674410206 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.98D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-12418.chk" B after Tr= -0.002890 -0.003746 0.003719 Rot= 1.000000 0.000084 -0.000011 -0.000009 Ang= 0.01 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42865200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3254. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1641 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3254. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3183 595. Error on total polarization charges = 0.02052 SCF Done: E(RB3LYP) = -1795.82342418 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000209918 0.000092170 -0.000155701 2 9 0.000173601 0.000162457 -0.000050954 3 9 -0.000102764 -0.000024748 0.000014335 4 8 0.000097652 0.000341412 0.000017005 5 7 -0.000140378 -0.000123781 -0.000247061 6 7 0.000204889 0.000019892 0.000148700 7 7 0.000283917 -0.000098573 0.000160751 8 7 -0.000020284 -0.000093872 -0.000118637 9 7 -0.000296128 -0.000079267 0.000135951 10 6 0.000072312 -0.000241696 0.000331557 11 6 -0.000067285 0.000215316 -0.000351888 12 6 -0.000244711 0.000024300 -0.000165675 13 6 0.000100981 0.000081858 -0.000339299 14 6 0.000030221 0.000106997 0.000045447 15 6 0.000205693 -0.000131113 0.000138967 16 6 0.000184192 -0.000059451 0.000206778 17 6 0.000244603 -0.000034171 0.000235640 18 6 -0.000141094 0.000167081 -0.000251133 19 6 -0.000183613 0.000006959 -0.000152799 20 6 -0.000243461 -0.000087687 0.000043161 21 6 0.000441310 0.000360548 -0.000073818 22 6 0.000012948 -0.000122785 0.000122458 23 6 0.000223630 0.000069296 -0.000021874 24 6 0.000028811 0.000037647 -0.000162468 25 6 -0.000230433 -0.000105195 0.000142167 26 6 -0.000099058 0.000085644 -0.000233018 27 6 -0.000162725 -0.000160765 0.000332028 28 6 -0.000217322 0.000044848 -0.000231994 29 6 0.000172570 -0.000072567 0.000334264 30 6 0.000016170 0.000004335 0.000025722 31 6 0.000539928 0.000140076 -0.000237569 32 1 -0.000085924 -0.000130740 0.000108226 33 1 0.000041746 -0.000067971 -0.000004300 34 1 -0.000149423 -0.000159232 0.000152288 35 1 -0.000023631 0.000064631 0.000092168 36 1 -0.000133916 0.000043019 -0.000034492 37 1 0.000027842 -0.000052032 -0.000005205 38 1 -0.000286650 -0.000197578 0.000001924 39 1 0.000095098 -0.000014416 -0.000013134 40 1 0.000026777 0.000006688 -0.000034605 41 1 0.000013860 0.000001834 0.000066928 42 1 -0.000099826 -0.000032707 0.000020647 43 1 -0.000018711 -0.000000620 -0.000043148 44 1 -0.000016166 0.000054247 0.000023055 45 1 -0.000028473 -0.000038940 0.000062167 46 1 -0.000156706 -0.000037610 0.000023223 47 1 0.000059482 0.000035937 -0.000080960 48 1 0.000060367 0.000000327 0.000024173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000539928 RMS 0.000156269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000522504 RMS 0.000125894 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= -1.22D-04 DEPred=-1.27D-04 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 4.2426D-01 3.6483D-01 Trust test= 9.62D-01 RLast= 1.22D-01 DXMaxT set to 3.65D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00235 0.00250 0.00376 0.00617 0.00770 Eigenvalues --- 0.00921 0.01104 0.01173 0.01412 0.01572 Eigenvalues --- 0.01585 0.01652 0.01696 0.01696 0.01753 Eigenvalues --- 0.01925 0.02042 0.02053 0.02113 0.02118 Eigenvalues --- 0.02134 0.02142 0.02154 0.02156 0.02161 Eigenvalues --- 0.02186 0.02195 0.02227 0.02237 0.02266 Eigenvalues --- 0.02279 0.02284 0.02289 0.02351 0.02450 Eigenvalues --- 0.02493 0.02526 0.02653 0.03571 0.04618 Eigenvalues --- 0.04824 0.04944 0.05388 0.05474 0.05629 Eigenvalues --- 0.05856 0.06571 0.06882 0.09409 0.12830 Eigenvalues --- 0.14696 0.15954 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16025 0.17012 Eigenvalues --- 0.17092 0.18507 0.19172 0.21918 0.22208 Eigenvalues --- 0.22544 0.22729 0.23130 0.23648 0.23867 Eigenvalues --- 0.23958 0.24079 0.24691 0.24751 0.24877 Eigenvalues --- 0.24987 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25391 0.26213 0.26967 0.27322 0.28244 Eigenvalues --- 0.28590 0.29103 0.31328 0.32040 0.34564 Eigenvalues --- 0.34626 0.34682 0.34751 0.34959 0.35147 Eigenvalues --- 0.35240 0.35581 0.35619 0.35636 0.35717 Eigenvalues --- 0.35755 0.35792 0.35802 0.36079 0.36134 Eigenvalues --- 0.36231 0.37252 0.40868 0.41396 0.41956 Eigenvalues --- 0.42260 0.42722 0.43219 0.44959 0.45044 Eigenvalues --- 0.46090 0.46406 0.46649 0.46928 0.47301 Eigenvalues --- 0.47570 0.47897 0.48195 0.48548 0.50663 Eigenvalues --- 0.50787 0.52450 0.52649 0.53950 0.57785 Eigenvalues --- 0.60738 0.65240 1.30167 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-7.66266660D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.00861 0.33198 0.22247 0.45415 Iteration 1 RMS(Cart)= 0.01396249 RMS(Int)= 0.00004009 Iteration 2 RMS(Cart)= 0.00008745 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33242 -0.00020 0.00352 -0.00371 -0.00019 3.33223 R2 3.25344 0.00012 0.00308 -0.00289 0.00019 3.25363 R3 2.57996 -0.00002 0.00197 -0.00195 0.00002 2.57998 R4 2.56299 0.00010 -0.00579 0.00576 -0.00003 2.56295 R5 2.68065 -0.00005 -0.00388 0.00369 -0.00020 2.68046 R6 1.84147 -0.00015 -0.00039 0.00030 -0.00010 1.84137 R7 2.57221 -0.00013 -0.00045 0.00021 -0.00024 2.57197 R8 2.75799 -0.00011 -0.00207 0.00193 -0.00014 2.75785 R9 2.54294 -0.00009 0.00278 -0.00269 0.00009 2.54303 R10 2.45147 -0.00012 -0.00292 0.00277 -0.00015 2.45132 R11 2.61436 -0.00036 -0.00117 0.00079 -0.00038 2.61398 R12 2.50161 0.00010 0.00075 -0.00063 0.00012 2.50174 R13 2.50586 -0.00013 -0.00318 0.00290 -0.00028 2.50558 R14 2.56685 -0.00019 -0.00130 0.00110 -0.00020 2.56664 R15 2.18656 -0.00034 -0.00091 0.00079 -0.00012 2.18644 R16 2.97298 -0.00037 0.00264 -0.00339 -0.00075 2.97223 R17 2.93695 -0.00027 0.00043 -0.00089 -0.00046 2.93649 R18 2.91876 -0.00052 -0.00067 0.00005 -0.00062 2.91814 R19 2.90901 -0.00019 -0.00030 0.00005 -0.00024 2.90877 R20 2.85779 -0.00004 -0.00052 0.00037 -0.00014 2.85765 R21 2.06153 0.00018 0.00112 -0.00085 0.00027 2.06180 R22 2.06018 0.00003 0.00020 -0.00014 0.00006 2.06024 R23 2.05493 0.00024 0.00038 -0.00013 0.00025 2.05518 R24 2.63728 -0.00021 -0.00089 0.00072 -0.00017 2.63711 R25 2.64485 -0.00032 -0.00021 -0.00007 -0.00028 2.64457 R26 2.05839 -0.00006 -0.00061 0.00057 -0.00004 2.05835 R27 2.06216 0.00013 0.00038 -0.00026 0.00011 2.06227 R28 2.06334 0.00006 0.00017 -0.00010 0.00007 2.06341 R29 2.61725 0.00010 -0.00033 0.00043 0.00009 2.61734 R30 2.63187 0.00017 -0.00058 0.00072 0.00014 2.63201 R31 2.04306 0.00006 0.00039 -0.00031 0.00007 2.04314 R32 2.59379 0.00015 -0.00027 0.00042 0.00015 2.59394 R33 2.78561 -0.00009 0.00030 -0.00042 -0.00012 2.78549 R34 2.61687 -0.00007 0.00100 -0.00106 -0.00006 2.61681 R35 2.04430 -0.00004 -0.00003 -0.00003 -0.00005 2.04424 R36 2.61539 -0.00008 0.00086 -0.00092 -0.00006 2.61533 R37 2.04533 -0.00007 0.00007 -0.00015 -0.00008 2.04525 R38 2.03867 0.00006 0.00049 -0.00043 0.00006 2.03873 R39 2.03754 -0.00004 -0.00002 -0.00005 -0.00006 2.03748 R40 2.65631 -0.00016 -0.00149 0.00132 -0.00017 2.65614 R41 2.65507 -0.00043 -0.00060 0.00015 -0.00045 2.65463 R42 2.03945 0.00003 0.00009 -0.00010 -0.00001 2.03944 R43 2.61838 0.00011 0.00008 0.00004 0.00012 2.61850 R44 2.04560 0.00007 0.00077 -0.00069 0.00008 2.04568 R45 2.62110 0.00021 0.00005 0.00015 0.00020 2.62130 R46 2.04347 0.00011 0.00031 -0.00016 0.00016 2.04363 R47 2.65432 -0.00024 -0.00079 0.00054 -0.00025 2.65407 R48 2.04604 0.00000 0.00029 -0.00028 0.00000 2.04604 R49 2.65120 -0.00017 -0.00073 0.00056 -0.00017 2.65103 R50 2.04634 -0.00002 0.00033 -0.00036 -0.00003 2.04631 R51 2.69824 0.00027 0.00150 -0.00119 0.00031 2.69855 A1 1.55890 -0.00008 -0.00149 0.00131 -0.00018 1.55872 A2 1.89111 -0.00030 0.00177 -0.00247 -0.00070 1.89041 A3 2.10443 -0.00023 -0.00098 0.00062 -0.00036 2.10407 A4 1.90592 -0.00001 -0.00146 0.00147 0.00001 1.90593 A5 2.27284 0.00024 0.00244 -0.00209 0.00035 2.27318 A6 1.96553 0.00006 0.00216 -0.00215 0.00001 1.96554 A7 1.79781 -0.00007 0.00095 -0.00142 -0.00047 1.79734 A8 1.79871 -0.00005 0.00185 -0.00243 -0.00058 1.79813 A9 1.87104 0.00008 0.00193 -0.00182 0.00012 1.87116 A10 1.90296 -0.00009 0.00033 -0.00057 -0.00023 1.90272 A11 1.92535 0.00000 -0.00093 0.00094 0.00000 1.92535 A12 1.92038 0.00016 0.00185 -0.00150 0.00035 1.92073 A13 1.90929 -0.00014 -0.00452 0.00433 -0.00019 1.90910 A14 1.93380 -0.00001 0.00138 -0.00141 -0.00004 1.93377 A15 1.95038 -0.00020 -0.00280 0.00225 -0.00053 1.94985 A16 1.98243 -0.00003 -0.00007 -0.00043 -0.00048 1.98195 A17 1.85285 0.00010 0.00042 -0.00003 0.00039 1.85323 A18 1.92194 0.00015 -0.00078 0.00078 0.00002 1.92196 A19 1.88813 0.00000 0.00228 -0.00190 0.00038 1.88851 A20 1.86233 -0.00002 0.00133 -0.00099 0.00034 1.86267 A21 1.96136 -0.00017 0.00056 -0.00098 -0.00041 1.96095 A22 1.88608 -0.00004 -0.00005 -0.00028 -0.00033 1.88576 A23 1.87182 0.00023 0.00197 -0.00110 0.00087 1.87269 A24 1.89725 -0.00000 -0.00356 0.00300 -0.00056 1.89669 A25 1.94483 -0.00001 -0.00041 0.00063 0.00022 1.94505 A26 1.90086 0.00001 0.00159 -0.00138 0.00022 1.90108 A27 2.15326 -0.00050 0.00072 -0.00134 -0.00062 2.15264 A28 2.10811 0.00027 -0.00102 0.00135 0.00034 2.10845 A29 2.02179 0.00022 0.00025 0.00002 0.00027 2.02206 A30 1.93465 -0.00015 -0.00476 0.00425 -0.00050 1.93415 A31 1.93296 -0.00006 0.00018 -0.00028 -0.00010 1.93286 A32 1.91331 0.00007 0.00139 -0.00113 0.00027 1.91358 A33 1.89934 0.00007 0.00121 -0.00116 0.00005 1.89940 A34 1.89489 0.00004 0.00123 -0.00114 0.00009 1.89497 A35 1.88766 0.00003 0.00088 -0.00068 0.00021 1.88787 A36 1.97668 0.00010 -0.00038 0.00058 0.00021 1.97690 A37 2.10067 0.00003 0.00193 -0.00188 0.00006 2.10073 A38 2.20505 -0.00012 -0.00141 0.00120 -0.00020 2.20485 A39 2.08558 -0.00024 -0.00057 0.00024 -0.00033 2.08524 A40 2.03158 0.00032 0.00051 -0.00007 0.00044 2.03203 A41 2.16603 -0.00008 0.00005 -0.00017 -0.00011 2.16591 A42 2.13644 -0.00013 -0.00065 0.00045 -0.00020 2.13624 A43 2.06428 0.00000 -0.00370 0.00358 -0.00012 2.06416 A44 2.08242 0.00013 0.00435 -0.00403 0.00032 2.08274 A45 1.99656 -0.00002 -0.00062 0.00058 -0.00003 1.99653 A46 2.08357 -0.00032 -0.00228 0.00163 -0.00065 2.08292 A47 2.20305 0.00034 0.00289 -0.00221 0.00069 2.20374 A48 2.04312 -0.00004 0.00106 -0.00109 -0.00003 2.04309 A49 2.11282 0.00003 0.00051 -0.00046 0.00005 2.11287 A50 2.12725 0.00002 -0.00157 0.00155 -0.00002 2.12723 A51 2.06418 -0.00000 0.00173 -0.00167 0.00006 2.06424 A52 2.11874 0.00001 0.00126 -0.00124 0.00002 2.11877 A53 2.10026 -0.00001 -0.00299 0.00291 -0.00009 2.10017 A54 1.92571 0.00008 -0.00010 0.00048 0.00038 1.92609 A55 2.14701 -0.00000 0.00008 -0.00008 0.00000 2.14701 A56 2.21042 -0.00008 0.00005 -0.00041 -0.00036 2.21006 A57 1.92705 -0.00005 0.00033 -0.00033 -0.00000 1.92705 A58 2.10209 0.00004 0.00106 -0.00105 0.00001 2.10210 A59 2.25404 0.00002 -0.00140 0.00138 -0.00001 2.25403 A60 2.06611 -0.00006 0.00105 -0.00113 -0.00008 2.06603 A61 2.08226 0.00003 0.00141 -0.00133 0.00008 2.08234 A62 2.13481 0.00003 -0.00246 0.00246 0.00000 2.13482 A63 2.12023 0.00034 0.00178 -0.00111 0.00068 2.12091 A64 2.09484 -0.00027 -0.00217 0.00162 -0.00055 2.09429 A65 2.06811 -0.00006 0.00038 -0.00051 -0.00013 2.06798 A66 1.99661 0.00005 -0.00125 0.00190 0.00065 1.99727 A67 2.12679 0.00002 0.00081 -0.00101 -0.00020 2.12659 A68 2.15978 -0.00007 0.00044 -0.00089 -0.00046 2.15932 A69 2.11226 0.00004 -0.00017 0.00024 0.00007 2.11233 A70 2.10115 -0.00005 -0.00075 0.00064 -0.00011 2.10104 A71 2.06976 0.00001 0.00092 -0.00087 0.00004 2.06980 A72 2.11191 -0.00002 -0.00126 0.00119 -0.00007 2.11184 A73 2.07939 -0.00011 -0.00270 0.00236 -0.00034 2.07905 A74 2.09189 0.00013 0.00396 -0.00355 0.00041 2.09230 A75 2.09218 0.00013 0.00110 -0.00085 0.00025 2.09243 A76 2.09684 0.00004 0.00139 -0.00119 0.00020 2.09704 A77 2.09416 -0.00017 -0.00249 0.00204 -0.00045 2.09371 A78 2.09230 0.00019 0.00198 -0.00158 0.00040 2.09270 A79 2.09745 -0.00003 0.00046 -0.00046 0.00000 2.09745 A80 2.09343 -0.00016 -0.00244 0.00205 -0.00040 2.09303 A81 2.08961 -0.00027 -0.00203 0.00152 -0.00052 2.08909 A82 2.09611 0.00012 0.00044 -0.00023 0.00021 2.09632 A83 2.09747 0.00016 0.00159 -0.00129 0.00030 2.09777 A84 3.14121 -0.00001 -0.00036 0.00022 -0.00014 3.14107 A85 3.14140 -0.00002 -0.00050 0.00013 -0.00038 3.14103 D1 0.00965 -0.00003 -0.00123 0.00054 -0.00068 0.00896 D2 3.11135 0.00003 0.00293 -0.00169 0.00122 3.11257 D3 -0.00692 0.00004 0.00166 -0.00106 0.00059 -0.00632 D4 3.13133 0.00001 0.00100 -0.00088 0.00012 3.13144 D5 -2.75802 -0.00026 0.00430 -0.00706 -0.00276 -2.76078 D6 -0.67963 -0.00007 0.00779 -0.01019 -0.00240 -0.68203 D7 1.44768 -0.00014 0.00912 -0.01172 -0.00260 1.44508 D8 3.13851 -0.00006 -0.00238 0.00170 -0.00067 3.13784 D9 -0.00056 -0.00012 -0.00294 0.00154 -0.00139 -0.00195 D10 -1.01630 0.00003 -0.00822 0.00937 0.00114 -1.01516 D11 1.07702 -0.00011 -0.01233 0.01230 -0.00002 1.07699 D12 3.12381 0.00000 -0.00943 0.00996 0.00052 3.12433 D13 2.12217 0.00010 -0.00754 0.00957 0.00203 2.12420 D14 -2.06769 -0.00004 -0.01164 0.01251 0.00087 -2.06683 D15 -0.02090 0.00007 -0.00875 0.01016 0.00141 -0.01949 D16 -0.00339 0.00014 0.00312 -0.00155 0.00157 -0.00182 D17 -3.13592 -0.00000 -0.00015 -0.00000 -0.00015 -3.13607 D18 3.14105 0.00007 0.00249 -0.00174 0.00076 -3.14138 D19 0.00851 -0.00007 -0.00078 -0.00019 -0.00096 0.00755 D20 -0.00953 0.00001 0.00042 0.00015 0.00057 -0.00896 D21 -3.10839 -0.00006 -0.00411 0.00264 -0.00148 -3.10987 D22 0.00412 0.00002 0.00092 -0.00102 -0.00010 0.00401 D23 -3.13388 0.00001 -0.00016 0.00005 -0.00010 -3.13398 D24 0.00436 0.00007 0.00188 -0.00107 0.00080 0.00517 D25 -3.13950 0.00002 -0.00030 0.00039 0.00008 -3.13941 D26 0.00564 -0.00009 -0.00183 0.00082 -0.00101 0.00464 D27 3.13777 0.00006 0.00158 -0.00080 0.00079 3.13856 D28 -0.00635 0.00001 -0.00009 0.00019 0.00010 -0.00625 D29 3.13756 0.00006 0.00214 -0.00130 0.00084 3.13839 D30 -0.91812 -0.00001 0.00509 -0.00343 0.00167 -0.91646 D31 1.26926 0.00001 0.00175 -0.00088 0.00087 1.27013 D32 -2.97297 0.00003 0.00360 -0.00234 0.00126 -2.97170 D33 -2.98525 -0.00004 0.00254 -0.00086 0.00169 -2.98356 D34 -0.79787 -0.00001 -0.00080 0.00169 0.00089 -0.79698 D35 1.24309 0.00001 0.00105 0.00023 0.00129 1.24438 D36 1.16969 -0.00004 0.00258 -0.00095 0.00163 1.17132 D37 -2.92612 -0.00002 -0.00076 0.00160 0.00084 -2.92528 D38 -0.88516 0.00001 0.00109 0.00014 0.00123 -0.88393 D39 1.14962 -0.00030 -0.01471 -0.00049 -0.01520 1.13442 D40 -0.93721 -0.00014 -0.01264 -0.00152 -0.01416 -0.95137 D41 -3.03216 -0.00014 -0.01207 -0.00214 -0.01421 -3.04637 D42 -3.08619 -0.00016 -0.01111 -0.00389 -0.01499 -3.10118 D43 1.11017 -0.00000 -0.00904 -0.00492 -0.01396 1.09621 D44 -0.98478 -0.00000 -0.00846 -0.00554 -0.01400 -0.99878 D45 -0.97256 -0.00023 -0.01465 -0.00038 -0.01503 -0.98759 D46 -3.05939 -0.00007 -0.01258 -0.00141 -0.01399 -3.07338 D47 1.12884 -0.00007 -0.01200 -0.00203 -0.01403 1.11481 D48 -3.11051 0.00015 0.00701 0.00539 0.01239 -3.09812 D49 0.03980 0.00015 0.01086 0.00190 0.01275 0.05255 D50 1.11862 0.00013 0.00792 0.00443 0.01236 1.13098 D51 -2.01426 0.00013 0.01178 0.00094 0.01272 -2.00154 D52 -1.00154 0.00002 0.00772 0.00436 0.01207 -0.98947 D53 2.14876 0.00003 0.01157 0.00087 0.01244 2.16120 D54 1.12779 -0.00004 0.00425 -0.00498 -0.00073 1.12705 D55 -0.98227 0.00001 0.00577 -0.00617 -0.00040 -0.98267 D56 -3.06382 -0.00004 0.00368 -0.00444 -0.00077 -3.06459 D57 -1.09265 0.00003 0.00703 -0.00674 0.00029 -1.09236 D58 3.08048 0.00008 0.00855 -0.00793 0.00063 3.08110 D59 0.99892 0.00003 0.00646 -0.00620 0.00026 0.99918 D60 -3.12184 -0.00003 0.00457 -0.00490 -0.00033 -3.12217 D61 1.05129 0.00002 0.00609 -0.00609 0.00000 1.05129 D62 -1.03026 -0.00002 0.00399 -0.00436 -0.00037 -1.03063 D63 1.92529 0.00004 0.00129 -0.00244 -0.00115 1.92414 D64 -1.26180 0.00011 0.00606 -0.00503 0.00103 -1.26077 D65 -2.15541 -0.00012 -0.00308 0.00087 -0.00222 -2.15762 D66 0.94068 -0.00005 0.00168 -0.00171 -0.00003 0.94065 D67 -0.11012 -0.00005 -0.00003 -0.00154 -0.00157 -0.11169 D68 2.98596 0.00002 0.00473 -0.00412 0.00061 2.98658 D69 0.00683 0.00006 0.00282 -0.00190 0.00092 0.00775 D70 -3.13535 -0.00000 0.00263 -0.00249 0.00014 -3.13521 D71 3.14011 0.00006 -0.00086 0.00144 0.00058 3.14068 D72 -0.00207 -0.00000 -0.00105 0.00085 -0.00020 -0.00228 D73 3.13555 -0.00001 -0.00291 0.00271 -0.00021 3.13534 D74 0.00301 0.00001 -0.00362 0.00379 0.00016 0.00317 D75 0.00204 -0.00000 0.00066 -0.00052 0.00013 0.00217 D76 -3.13050 0.00002 -0.00005 0.00056 0.00050 -3.13000 D77 -3.14120 -0.00006 0.00053 -0.00115 -0.00062 3.14137 D78 0.00120 -0.00005 0.00058 -0.00113 -0.00056 0.00065 D79 0.00097 0.00001 0.00071 -0.00058 0.00013 0.00110 D80 -3.13982 0.00002 0.00076 -0.00056 0.00020 -3.13962 D81 -0.00095 0.00001 0.00004 -0.00004 -0.00000 -0.00095 D82 -3.13991 0.00000 -0.00099 0.00096 -0.00003 -3.13993 D83 3.13150 -0.00002 0.00071 -0.00109 -0.00038 3.13112 D84 -0.00746 -0.00002 -0.00032 -0.00009 -0.00040 -0.00786 D85 0.00329 -0.00005 -0.00181 0.00139 -0.00042 0.00287 D86 -3.13458 -0.00001 -0.00108 0.00119 0.00011 -3.13447 D87 3.14100 -0.00003 -0.00067 0.00025 -0.00042 3.14058 D88 0.00313 0.00001 0.00006 0.00005 0.00011 0.00323 D89 -3.02539 -0.00001 0.00367 -0.00421 -0.00054 -3.02593 D90 0.11731 -0.00001 0.00413 -0.00478 -0.00065 0.11667 D91 0.12027 -0.00003 0.00247 -0.00301 -0.00054 0.11973 D92 -3.02022 -0.00003 0.00293 -0.00358 -0.00064 -3.02086 D93 3.14159 0.00000 0.00027 -0.00032 -0.00005 3.14154 D94 0.00028 -0.00000 0.00007 -0.00006 0.00001 0.00029 D95 -0.00081 -0.00001 0.00022 -0.00034 -0.00012 -0.00093 D96 3.14106 -0.00001 0.00002 -0.00007 -0.00006 3.14100 D97 -3.14159 -0.00001 -0.00063 0.00062 -0.00001 3.14159 D98 -0.00028 -0.00000 -0.00042 0.00035 -0.00007 -0.00035 D99 -0.00260 -0.00000 0.00039 -0.00038 0.00001 -0.00259 D100 3.13871 0.00000 0.00060 -0.00065 -0.00005 3.13866 D101 -3.13576 -0.00000 0.00069 -0.00074 -0.00005 -3.13580 D102 0.01302 0.00000 0.00159 -0.00153 0.00006 0.01308 D103 0.00474 0.00000 0.00024 -0.00018 0.00006 0.00480 D104 -3.12967 0.00001 0.00114 -0.00097 0.00017 -3.12950 D105 3.13684 0.00000 -0.00080 0.00082 0.00002 3.13686 D106 -0.00326 -0.00000 -0.00136 0.00136 -0.00001 -0.00326 D107 -0.00368 -0.00000 -0.00036 0.00028 -0.00008 -0.00376 D108 3.13941 -0.00000 -0.00092 0.00081 -0.00011 3.13930 D109 -0.00265 -0.00000 0.00006 -0.00008 -0.00002 -0.00267 D110 -3.14033 0.00000 0.00027 -0.00022 0.00005 -3.14027 D111 3.13188 -0.00000 -0.00083 0.00071 -0.00013 3.13176 D112 -0.00579 -0.00000 -0.00063 0.00057 -0.00006 -0.00585 D113 0.00054 0.00000 0.00019 -0.00012 0.00007 0.00061 D114 -3.13976 -0.00000 0.00007 -0.00012 -0.00004 -3.13980 D115 3.14063 0.00000 0.00075 -0.00065 0.00010 3.14072 D116 0.00032 -0.00000 0.00063 -0.00065 -0.00002 0.00031 D117 -0.00058 0.00000 -0.00024 0.00024 0.00000 -0.00058 D118 -3.14158 0.00000 -0.00009 0.00019 0.00010 -3.14148 D119 3.13709 -0.00000 -0.00044 0.00037 -0.00006 3.13703 D120 -0.00390 0.00000 -0.00029 0.00032 0.00003 -0.00387 D121 0.00163 -0.00000 0.00011 -0.00014 -0.00003 0.00160 D122 -3.14056 -0.00000 -0.00003 -0.00009 -0.00012 -3.14068 D123 -3.14125 0.00000 0.00023 -0.00014 0.00009 -3.14117 D124 -0.00026 0.00000 0.00008 -0.00009 -0.00001 -0.00027 Item Value Threshold Converged? Maximum Force 0.000523 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.103659 0.001800 NO RMS Displacement 0.013979 0.001200 NO Predicted change in Energy=-2.474913D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749016 -1.706920 2.555578 2 9 0 -3.582928 -1.129998 1.760890 3 9 0 -7.067823 -1.205852 -1.379635 4 8 0 -0.926079 0.289103 -1.311522 5 7 0 -2.129856 2.081837 0.697978 6 7 0 1.559000 -1.012386 0.218750 7 7 0 -1.801347 2.805426 -0.406964 8 7 0 -3.439077 3.840783 0.746640 9 7 0 8.708965 0.935280 -1.607014 10 6 0 -1.591097 -0.207482 -0.161252 11 6 0 -0.889544 -1.558258 0.235040 12 6 0 -1.448580 0.824995 0.991293 13 6 0 -3.078861 -0.475804 -0.476133 14 6 0 -0.810533 -2.529922 -0.956146 15 6 0 0.481288 -1.370963 0.845366 16 6 0 -3.996089 -0.921581 0.476437 17 6 0 -3.583086 -0.288479 -1.768077 18 6 0 2.665934 -0.967415 1.047049 19 6 0 -5.331564 -1.174090 0.209843 20 6 0 -4.916831 -0.527333 -2.090519 21 6 0 -3.108250 2.717481 1.368535 22 6 0 2.412200 -1.311214 2.351502 23 6 0 -5.764849 -0.966726 -1.088931 24 6 0 3.970088 -0.567205 0.488709 25 6 0 -2.616025 3.846363 -0.333771 26 6 0 5.148616 -0.637092 1.251479 27 6 0 4.054705 -0.101853 -0.834037 28 6 0 6.368245 -0.251789 0.718501 29 6 0 5.270200 0.285471 -1.378728 30 6 0 6.437967 0.214104 -0.604610 31 6 0 7.692398 0.612297 -1.158737 32 1 0 -1.516283 -2.012182 1.004168 33 1 0 -0.389991 1.040808 1.137660 34 1 0 -1.862403 0.442266 1.921374 35 1 0 -0.176345 -2.125677 -1.744068 36 1 0 -1.803763 -2.720175 -1.366328 37 1 0 -0.390504 -3.482140 -0.625799 38 1 0 -1.089331 1.247991 -1.369483 39 1 0 -2.903352 0.045831 -2.539539 40 1 0 -6.000729 -1.517206 0.987473 41 1 0 -5.289258 -0.378489 -3.095766 42 1 0 -3.534343 2.339520 2.284781 43 1 0 3.089988 -1.351181 3.189055 44 1 0 -2.610680 4.627120 -1.078829 45 1 0 5.120485 -1.001638 2.270391 46 1 0 3.154599 -0.045924 -1.430858 47 1 0 7.267504 -0.312634 1.318428 48 1 0 5.319804 0.643744 -2.399398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441858 0.000000 3 F 8.765839 4.691816 0.000000 4 O 4.663101 4.302604 6.321435 0.000000 5 N 5.108156 3.681994 6.285610 2.949757 0.000000 6 N 2.568894 5.369492 8.775781 3.195500 4.838546 7 N 5.970114 4.833341 6.691204 2.813574 1.361028 8 N 7.182575 5.075240 6.569426 4.813068 2.193244 9 N 9.363182 12.911188 15.923039 9.661208 11.140360 10 C 3.886594 2.917714 5.698747 1.418437 2.503901 11 C 2.844622 3.125050 6.395506 2.409550 3.873368 12 C 3.699595 2.994948 6.428182 2.421393 1.459391 13 C 5.035827 2.384601 4.154648 2.432576 2.969962 14 C 3.929597 4.126530 6.409850 2.843685 5.073959 15 C 1.763340 4.173020 7.871910 3.064093 4.331469 16 C 5.239809 1.365268 3.600189 3.753333 3.542940 17 C 6.282760 3.627914 3.624341 2.757123 3.716410 18 C 2.548942 6.291604 10.034524 4.477081 5.693803 19 C 6.539100 2.337824 2.354154 4.885057 4.592414 20 C 7.421554 4.120176 2.364849 4.147228 4.727654 21 C 5.988564 3.896455 6.214757 4.223932 1.345714 22 C 1.721746 6.026875 10.188391 5.207962 5.905693 23 C 7.500718 3.592898 1.356256 5.004033 5.069512 24 C 3.993270 7.680054 11.213120 5.286450 6.653611 25 C 7.107094 5.485132 6.814486 4.057834 2.101052 26 C 4.711866 8.760269 12.509501 6.657982 7.789422 27 C 4.999331 8.131677 11.190492 5.018870 6.735308 28 C 6.088349 10.044087 13.632327 7.590832 8.812716 29 C 6.315813 9.499402 12.427826 6.196645 7.893065 30 C 6.785373 10.383667 13.602327 7.398279 8.865256 31 C 8.208864 11.776790 14.873419 8.625888 10.103644 32 H 2.762541 2.371054 6.095267 3.317630 4.151049 33 H 3.295123 3.910967 7.481825 2.617431 2.074655 34 H 3.441035 2.336231 6.380388 3.369239 2.063109 35 H 4.417986 4.988077 6.962137 2.565221 5.242420 36 H 4.787976 3.933648 5.477562 3.135137 5.237081 37 H 3.817207 4.628221 7.094811 3.870314 5.977924 38 H 5.245676 4.655329 6.462493 0.974411 2.460159 39 H 6.509389 4.509776 4.500545 2.340259 3.901940 40 H 6.932099 2.567852 2.615115 5.856637 5.293446 41 H 8.376345 5.202252 2.606324 4.760938 5.516114 42 H 5.898658 3.509185 6.203474 4.892918 2.134696 43 H 2.451121 6.827620 11.138904 6.250962 6.725909 44 H 8.038441 6.492587 7.347120 4.659444 3.141131 45 H 4.437172 8.719258 12.724749 7.145422 8.034161 46 H 4.943421 7.533707 10.288147 4.096147 6.081511 47 H 6.779769 10.890167 14.614342 8.626328 9.717450 48 H 7.139293 9.985629 12.566393 6.349828 8.195077 6 7 8 9 10 6 N 0.000000 7 N 5.124366 0.000000 8 N 6.986608 2.254979 0.000000 9 N 7.632091 10.742635 12.710490 0.000000 10 C 3.273436 3.030213 4.541778 10.463623 0.000000 11 C 2.508707 4.503919 5.992620 10.086737 1.572839 12 C 3.608092 2.449831 3.621728 10.485184 1.553924 13 C 4.720226 3.521831 4.500872 11.925724 1.544211 14 C 3.049259 5.454287 7.098916 10.151457 2.575824 15 C 1.297185 4.921481 6.522370 8.889746 2.581037 16 C 5.561803 4.414506 4.802434 13.007962 2.588546 17 C 5.559907 3.820925 4.836873 12.353867 2.560560 18 C 1.383259 6.025370 7.776900 6.868953 4.489967 19 C 6.892467 5.355318 5.386892 14.313870 3.881126 20 C 6.892342 4.862908 5.414209 13.712597 3.858093 21 C 6.084171 2.206384 1.325898 12.315710 3.632825 22 C 2.316437 6.504601 7.959654 7.769545 4.853715 23 C 7.439817 5.513942 5.647183 14.607441 4.342493 24 C 2.466660 6.744355 8.625115 5.395041 5.610582 25 C 6.429895 1.323862 1.358209 11.762268 4.184961 26 C 3.754027 7.931162 9.698180 4.829018 6.899573 27 C 2.857617 6.551946 8.613924 4.830659 5.686728 28 C 4.894599 8.795195 10.627018 3.506582 8.007938 29 C 4.243746 7.569760 9.644114 3.507060 6.985889 30 C 5.097698 8.639462 10.608236 2.585022 8.052340 31 C 6.492737 9.772725 11.745779 1.157013 9.372849 32 H 3.327738 5.028111 6.166089 10.957258 2.149592 33 H 2.976334 2.737091 4.158087 9.504492 2.165193 34 H 4.089124 3.318043 3.926298 11.155554 2.198434 35 H 2.846663 5.361366 7.242077 9.398775 2.861171 36 H 4.091111 5.608266 7.084142 11.132732 2.794828 37 H 3.257838 6.447623 8.050005 10.162515 3.518610 38 H 3.826936 1.964436 4.089236 9.806162 1.957036 39 H 5.351688 3.657547 5.048528 11.683605 2.728081 40 H 7.615463 6.185823 5.943745 15.136748 4.741287 41 H 7.634558 5.434380 5.999125 14.138339 4.724088 42 H 6.437849 3.235095 2.151452 12.923488 4.030695 43 H 3.358783 7.357574 8.691984 7.733245 5.869001 44 H 7.132599 2.103567 2.153348 11.918180 5.025423 45 H 4.110173 8.341086 9.951732 5.626998 7.182542 46 H 2.490219 5.808610 7.957673 5.643117 4.915245 47 H 5.855423 9.743887 11.498204 3.491891 8.981945 48 H 4.872485 7.704119 9.840560 3.492746 7.313989 11 12 13 14 15 11 C 0.000000 12 C 2.562096 0.000000 13 C 2.543734 2.550143 0.000000 14 C 1.539253 3.931297 3.097601 0.000000 15 C 1.512203 2.927101 3.901581 2.501487 0.000000 16 C 3.180291 3.131358 1.395497 3.845364 4.514970 17 C 3.588870 3.661975 1.399448 3.656549 4.951868 18 C 3.694574 4.488326 5.963593 4.305815 2.230741 19 C 4.458673 4.436730 2.456184 4.861845 5.850804 20 C 4.763410 4.832713 2.446841 4.707319 6.202485 21 C 4.948678 2.545255 3.687917 6.182144 5.465700 22 C 3.929625 4.617270 6.232590 4.776169 2.449578 23 C 5.086395 5.115445 2.798403 5.196775 6.551271 24 C 4.966141 5.617186 7.115262 5.366023 3.597910 25 C 5.702124 3.499627 4.349208 6.656138 6.180955 26 C 6.192017 6.762277 8.408450 6.630827 4.742092 27 C 5.263995 5.871714 7.152321 5.438839 4.147330 28 C 7.390271 7.895356 9.524975 7.715516 5.993739 29 C 6.629181 7.144935 8.432143 6.714188 5.533900 30 C 7.585427 8.069555 9.542667 7.758480 6.332211 31 C 8.961231 9.392835 10.847577 9.067217 7.742729 32 H 1.091058 2.838013 2.644503 2.146852 2.103965 33 H 2.796323 1.090234 3.483456 4.160649 2.580931 34 H 2.791464 1.087557 2.840891 4.268543 3.152535 35 H 2.178873 4.219863 3.571322 1.089233 2.776193 36 H 2.179502 4.272326 2.730481 1.091307 3.454479 37 H 2.165966 4.720797 4.035805 1.091912 2.716876 38 H 3.238741 2.425128 2.779887 3.810670 3.772442 39 H 3.785078 3.897465 2.135545 3.677163 4.992062 40 H 5.166435 5.119373 3.429865 5.633950 6.485224 41 H 5.643014 5.736134 3.428965 5.409771 7.058097 42 H 5.137030 2.883974 3.969403 6.452459 5.653750 43 H 4.960420 5.492222 7.228734 5.812589 3.506934 44 H 6.553432 4.482415 5.159678 7.380978 7.017108 45 H 6.369688 6.937240 8.663093 6.922656 4.867160 46 H 4.627901 5.273953 6.320785 4.702964 3.752801 47 H 8.322425 8.796099 10.502112 8.680135 6.884517 48 H 7.095427 7.572362 8.688494 7.052387 6.164315 16 17 18 19 20 16 C 0.000000 17 C 2.368382 0.000000 18 C 6.686572 6.887390 0.000000 19 C 1.385037 2.784538 8.043856 0.000000 20 C 2.755442 1.392801 8.218049 2.425277 0.000000 21 C 3.850567 4.370309 6.857334 4.629257 5.075908 22 C 6.688336 7.345772 1.372654 8.035632 8.605853 23 C 2.362399 2.383558 8.697156 1.384756 1.383973 24 C 7.974065 7.888042 1.474018 9.325600 9.253720 25 C 5.029344 4.482115 7.278614 5.733639 5.244911 26 C 9.181898 9.245640 2.512889 10.545499 10.606329 27 C 8.197840 7.696955 2.493264 9.504811 9.069081 28 C 10.388775 10.257359 3.785125 11.747124 11.632689 29 C 9.526947 8.880410 3.773105 10.819024 10.244164 30 C 10.551207 10.100879 4.283947 11.879069 11.475587 31 C 11.901567 11.327808 5.711945 13.216951 12.694866 32 H 2.759954 3.863699 4.310953 3.986191 4.831728 33 H 4.158381 4.517319 3.657848 5.494158 5.776893 34 H 2.915568 4.136035 4.822601 4.192496 5.134680 35 H 4.579403 3.870627 4.148548 5.594602 5.014672 36 H 3.381867 3.039826 5.373523 4.161740 3.876107 37 H 4.557591 4.657988 4.296984 5.517198 5.600351 38 H 4.069853 2.956084 4.984944 5.133935 4.280353 39 H 3.350533 1.081182 6.701285 3.865686 2.141082 40 H 2.152791 3.866241 8.684289 1.081766 3.410091 41 H 3.837690 2.163766 8.988594 3.400268 1.082302 42 H 3.757405 4.830571 7.135211 4.458792 5.410487 43 H 7.599694 8.380479 2.217046 8.934742 9.626099 44 H 5.926744 5.058038 7.978774 6.535896 5.736744 45 H 9.291749 9.621329 2.742728 10.654620 10.954004 46 H 7.452307 6.750478 2.688486 8.716630 8.112638 47 H 11.311423 11.281064 4.655839 12.677050 12.654052 48 H 9.874540 8.973799 4.638626 11.115949 10.308032 21 22 23 24 25 21 C 0.000000 22 C 6.904490 0.000000 23 C 5.164305 8.878028 0.000000 24 C 7.852779 2.539796 9.870034 0.000000 25 C 2.101073 7.687284 5.800964 7.970756 0.000000 26 C 8.913064 3.025304 11.166463 1.405571 9.105165 27 C 8.006741 3.782597 9.860863 1.404767 7.767710 28 C 9.952039 4.409010 12.287796 2.429702 9.930722 29 C 9.146615 4.963083 11.109649 2.429953 8.715758 30 C 10.064317 5.222260 12.269379 2.810021 9.759172 31 C 11.290390 6.625871 13.549749 4.238029 10.835282 32 H 5.003682 4.211845 4.850191 5.696835 6.109179 33 H 3.202104 3.854568 6.154430 4.692242 3.871883 34 H 2.652239 4.640251 5.126039 6.090116 4.152289 35 H 6.460693 4.913004 5.744889 4.960548 6.603502 36 H 6.224892 5.794978 4.340708 6.435355 6.696669 37 H 7.056828 4.629513 5.951923 5.362251 7.664541 38 H 3.705696 5.714541 5.181134 5.687313 3.186696 39 H 4.738433 7.349758 3.364179 7.535932 4.403637 40 H 5.142394 8.525279 2.161046 10.028383 6.478409 41 H 5.854213 9.479196 2.144667 9.930738 5.711757 42 H 1.078850 6.978086 5.223826 8.245691 3.157641 43 H 7.634558 1.078188 9.841602 2.946364 8.484301 44 H 3.143866 8.500606 6.421838 8.529050 1.079223 45 H 9.075091 2.727128 11.391960 2.164841 9.494123 46 H 7.395694 4.056891 8.973369 2.149766 7.046531 47 H 10.809274 5.063437 13.268966 3.409721 10.849478 48 H 9.462020 5.903141 11.277433 3.410175 8.803464 26 27 28 29 30 26 C 0.000000 27 C 2.415057 0.000000 28 C 1.385648 2.790219 0.000000 29 C 2.789963 1.387133 2.427493 0.000000 30 C 2.414959 2.415037 1.404472 1.402866 0.000000 31 C 3.720341 3.721324 2.454393 2.454028 1.428009 32 H 6.809766 6.169624 8.083711 7.550746 8.415142 33 H 5.788304 4.994856 6.893494 6.240233 7.095066 34 H 7.125178 6.549849 8.346987 7.860616 8.679216 35 H 6.288433 4.777636 7.239293 5.967576 7.107888 36 H 7.715421 6.438990 8.787557 7.686027 8.781590 37 H 6.503869 5.588344 7.610716 6.841444 7.764708 38 H 7.023885 5.345081 7.888248 6.431964 7.636371 39 H 8.925939 7.165550 9.831883 8.259047 9.541096 40 H 11.187144 10.316631 12.436445 11.656860 12.659120 41 H 11.309935 9.617775 12.266298 10.718732 12.003534 42 H 9.236975 8.560431 10.355162 9.755019 10.597780 43 H 2.915832 4.321663 4.249620 5.319455 5.296318 44 H 9.661725 8.176213 10.375705 9.002673 10.078572 45 H 1.082529 3.403377 2.127803 3.872356 3.388130 46 H 3.394188 1.081440 3.871646 2.142033 3.395704 47 H 2.144632 3.872934 1.082720 3.409048 2.159552 48 H 3.872821 2.146333 3.409179 1.082860 2.157809 31 32 33 34 35 31 C 0.000000 32 H 9.816611 0.000000 33 H 8.413208 3.256855 0.000000 34 H 10.040429 2.642987 1.772133 0.000000 35 H 8.352020 3.059594 4.286797 4.782529 0.000000 36 H 10.066059 2.490613 4.734312 4.562177 1.773303 37 H 9.076439 2.466769 4.854570 4.904645 1.770983 38 H 8.807229 4.055272 2.611085 3.475136 3.515038 39 H 10.700346 4.326342 4.563854 4.597877 3.575582 40 H 14.022936 4.511711 6.168174 4.673055 6.461811 41 H 13.162718 5.806354 6.628659 6.130959 5.569707 42 H 11.869323 4.964861 3.590194 2.554804 6.888088 43 H 6.628779 5.140855 4.694687 5.417532 5.966949 44 H 11.057965 7.043928 4.765073 5.203282 7.208939 45 H 4.580223 6.831633 5.984982 7.139145 6.740605 46 H 4.593356 5.622514 4.510254 6.053602 3.939373 47 H 2.678129 8.952215 7.778285 9.180884 8.250873 48 H 2.677579 8.085190 6.728313 8.384137 6.189249 36 37 38 39 40 36 H 0.000000 37 H 1.768127 0.000000 38 H 4.031968 4.838963 0.000000 39 H 3.199424 4.735334 2.470808 0.000000 40 H 4.960045 6.159403 6.109287 4.947387 0.000000 41 H 4.541270 6.303267 4.823368 2.486360 4.298337 42 H 6.475031 7.228204 4.530250 5.378961 4.758193 43 H 6.824549 5.586405 6.708403 8.407649 9.354981 44 H 7.397062 8.419888 3.717189 4.817421 7.315380 45 H 8.007765 6.701627 7.541308 9.413532 11.206832 46 H 5.633927 5.002345 4.437221 6.159250 9.582955 47 H 9.761765 8.512983 8.916115 10.883875 13.326911 48 H 7.945338 7.264722 6.519422 8.246056 12.012289 41 42 43 44 45 41 H 0.000000 42 H 6.278342 0.000000 43 H 10.519357 7.636803 0.000000 44 H 6.024860 4.171348 9.297986 0.000000 45 H 11.728031 9.277370 2.255890 10.132675 0.000000 46 H 8.612853 8.014878 4.801194 7.429651 4.298528 47 H 13.310212 11.164572 4.693556 11.301617 2.447581 48 H 10.680922 10.159386 6.338976 8.972389 4.955193 46 47 48 46 H 0.000000 47 H 4.954361 0.000000 48 H 2.470187 4.304698 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2703435 0.0616990 0.0586501 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 3073.3424855939 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.98D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-12418.chk" B after Tr= 0.000264 0.000780 0.000669 Rot= 1.000000 -0.000051 -0.000068 -0.000002 Ang= -0.01 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42706587. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1357 327. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1357 327. Error on total polarization charges = 0.02051 SCF Done: E(RB3LYP) = -1795.82343299 A.U. after 12 cycles NFock= 12 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 -0.000109690 0.000032181 -0.000165097 2 9 0.000082837 -0.000096135 -0.000085151 3 9 -0.000117728 -0.000018159 0.000000646 4 8 0.000078884 -0.000305532 -0.000016581 5 7 -0.000196147 -0.000237039 0.000091782 6 7 0.000113942 -0.000042976 0.000086696 7 7 -0.000214206 0.000243639 0.000193321 8 7 0.000215340 -0.000083296 -0.000209228 9 7 -0.000183462 -0.000056203 0.000078285 10 6 0.000015527 -0.000026810 0.000129356 11 6 -0.000061136 0.000125981 -0.000241642 12 6 0.000107439 0.000058048 0.000020537 13 6 0.000073462 0.000139524 -0.000252965 14 6 -0.000005913 0.000019968 0.000033716 15 6 0.000096474 -0.000116343 0.000190767 16 6 0.000073607 -0.000044520 0.000182078 17 6 0.000161327 -0.000061653 0.000126232 18 6 -0.000086085 0.000119463 -0.000113928 19 6 -0.000112263 -0.000001482 -0.000063675 20 6 -0.000189099 -0.000066065 0.000022572 21 6 0.000274512 0.000011220 0.000043892 22 6 0.000044903 -0.000064906 0.000076340 23 6 0.000236081 0.000049573 -0.000019866 24 6 0.000042763 0.000005837 -0.000077368 25 6 -0.000199345 0.000265097 -0.000128037 26 6 -0.000037257 0.000061902 -0.000131027 27 6 -0.000081847 -0.000072081 0.000135120 28 6 -0.000148414 0.000007772 -0.000105806 29 6 0.000094407 -0.000044351 0.000185593 30 6 -0.000000929 0.000000707 -0.000010015 31 6 0.000310966 0.000098120 -0.000128520 32 1 -0.000114797 -0.000121250 0.000119057 33 1 -0.000028039 0.000027344 -0.000018942 34 1 -0.000006022 -0.000018780 -0.000011187 35 1 -0.000028180 0.000034617 0.000081894 36 1 -0.000079595 0.000021918 -0.000017858 37 1 0.000003640 -0.000031239 -0.000005554 38 1 -0.000039241 0.000162764 -0.000041397 39 1 0.000077261 0.000035433 0.000008587 40 1 0.000009831 0.000006534 -0.000017479 41 1 0.000008316 0.000003563 0.000035370 42 1 -0.000053430 -0.000042275 0.000023732 43 1 0.000008532 -0.000004234 -0.000024437 44 1 -0.000013162 0.000044295 -0.000012145 45 1 -0.000018324 -0.000024846 0.000050476 46 1 -0.000068381 -0.000017679 0.000015364 47 1 0.000034656 0.000017612 -0.000035251 48 1 0.000027987 0.000004738 0.000001744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310966 RMS 0.000108069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000410310 RMS 0.000088188 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= -8.81D-06 DEPred=-2.47D-05 R= 3.56D-01 Trust test= 3.56D-01 RLast= 5.37D-02 DXMaxT set to 3.65D-01 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00250 0.00286 0.00615 0.00711 0.00833 Eigenvalues --- 0.00917 0.01101 0.01176 0.01457 0.01578 Eigenvalues --- 0.01600 0.01679 0.01696 0.01704 0.01753 Eigenvalues --- 0.01926 0.02042 0.02053 0.02113 0.02119 Eigenvalues --- 0.02130 0.02141 0.02154 0.02156 0.02162 Eigenvalues --- 0.02186 0.02195 0.02227 0.02237 0.02264 Eigenvalues --- 0.02279 0.02284 0.02289 0.02347 0.02444 Eigenvalues --- 0.02486 0.02528 0.02894 0.03641 0.04737 Eigenvalues --- 0.04828 0.05005 0.05432 0.05470 0.05621 Eigenvalues --- 0.05849 0.06592 0.07135 0.09372 0.12875 Eigenvalues --- 0.14317 0.15819 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16024 0.16064 0.16876 Eigenvalues --- 0.17204 0.18375 0.19303 0.21801 0.22134 Eigenvalues --- 0.22178 0.22560 0.22761 0.23355 0.23648 Eigenvalues --- 0.23950 0.24084 0.24442 0.24737 0.24905 Eigenvalues --- 0.24989 0.25000 0.25000 0.25000 0.25019 Eigenvalues --- 0.25417 0.26692 0.27169 0.28065 0.28584 Eigenvalues --- 0.28713 0.30923 0.31815 0.32426 0.34483 Eigenvalues --- 0.34573 0.34676 0.34781 0.35018 0.35173 Eigenvalues --- 0.35231 0.35574 0.35616 0.35635 0.35708 Eigenvalues --- 0.35744 0.35791 0.35803 0.36077 0.36166 Eigenvalues --- 0.36232 0.38025 0.40583 0.41379 0.41720 Eigenvalues --- 0.42184 0.42710 0.43215 0.44562 0.45059 Eigenvalues --- 0.45951 0.46401 0.46694 0.47006 0.47240 Eigenvalues --- 0.47535 0.47878 0.48197 0.48473 0.50379 Eigenvalues --- 0.51105 0.52298 0.52954 0.53835 0.58067 Eigenvalues --- 0.61002 0.65239 1.30015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.66699399D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.53005 0.41282 0.02831 0.00812 0.02071 Iteration 1 RMS(Cart)= 0.00798021 RMS(Int)= 0.00001035 Iteration 2 RMS(Cart)= 0.00002196 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33223 -0.00015 0.00025 -0.00095 -0.00070 3.33153 R2 3.25363 0.00008 0.00004 0.00021 0.00026 3.25389 R3 2.57998 -0.00004 0.00008 -0.00019 -0.00011 2.57987 R4 2.56295 0.00012 -0.00024 0.00058 0.00034 2.56330 R5 2.68046 0.00002 -0.00007 0.00005 -0.00002 2.68044 R6 1.84137 0.00017 0.00003 0.00010 0.00013 1.84150 R7 2.57197 0.00021 0.00011 -0.00008 0.00003 2.57200 R8 2.75785 0.00027 -0.00002 0.00044 0.00042 2.75827 R9 2.54303 -0.00013 0.00007 -0.00025 -0.00018 2.54285 R10 2.45132 -0.00004 -0.00005 -0.00002 -0.00008 2.45125 R11 2.61398 -0.00016 0.00014 -0.00071 -0.00057 2.61341 R12 2.50174 0.00007 -0.00003 0.00022 0.00018 2.50192 R13 2.50558 0.00014 0.00001 -0.00003 -0.00002 2.50556 R14 2.56664 -0.00023 0.00005 -0.00049 -0.00045 2.56620 R15 2.18644 -0.00021 0.00002 -0.00021 -0.00019 2.18625 R16 2.97223 -0.00006 0.00052 -0.00156 -0.00104 2.97120 R17 2.93649 0.00015 0.00026 -0.00040 -0.00014 2.93635 R18 2.91814 -0.00027 0.00027 -0.00151 -0.00124 2.91690 R19 2.90877 -0.00011 0.00011 -0.00059 -0.00049 2.90828 R20 2.85765 0.00004 0.00006 -0.00010 -0.00004 2.85761 R21 2.06180 0.00020 -0.00009 0.00068 0.00059 2.06239 R22 2.06024 -0.00002 -0.00002 0.00003 0.00001 2.06025 R23 2.05518 -0.00000 -0.00011 0.00037 0.00027 2.05545 R24 2.63711 -0.00001 0.00005 -0.00020 -0.00016 2.63695 R25 2.64457 -0.00019 0.00013 -0.00069 -0.00056 2.64402 R26 2.05835 -0.00006 -0.00001 -0.00012 -0.00013 2.05822 R27 2.06227 0.00007 -0.00004 0.00028 0.00025 2.06252 R28 2.06341 0.00003 -0.00003 0.00015 0.00012 2.06353 R29 2.61734 0.00005 -0.00006 0.00025 0.00019 2.61753 R30 2.63201 0.00012 -0.00009 0.00042 0.00033 2.63234 R31 2.04314 0.00005 -0.00002 0.00018 0.00016 2.04330 R32 2.59394 0.00006 -0.00009 0.00034 0.00025 2.59419 R33 2.78549 -0.00003 0.00007 -0.00026 -0.00019 2.78530 R34 2.61681 -0.00003 0.00008 -0.00022 -0.00015 2.61666 R35 2.04424 -0.00002 0.00003 -0.00012 -0.00009 2.04415 R36 2.61533 -0.00007 0.00007 -0.00027 -0.00020 2.61513 R37 2.04525 -0.00003 0.00004 -0.00019 -0.00015 2.04511 R38 2.03873 0.00005 -0.00001 0.00014 0.00014 2.03887 R39 2.03748 -0.00001 0.00003 -0.00012 -0.00009 2.03739 R40 2.65614 -0.00009 0.00002 -0.00027 -0.00025 2.65589 R41 2.65463 -0.00019 0.00020 -0.00093 -0.00073 2.65390 R42 2.03944 0.00004 0.00001 0.00005 0.00006 2.03950 R43 2.61850 0.00002 -0.00006 0.00021 0.00015 2.61865 R44 2.04568 0.00006 -0.00001 0.00017 0.00016 2.04584 R45 2.62130 0.00010 -0.00010 0.00045 0.00035 2.62165 R46 2.04363 0.00005 -0.00007 0.00030 0.00024 2.04386 R47 2.65407 -0.00010 0.00009 -0.00048 -0.00038 2.65369 R48 2.04604 0.00001 0.00001 -0.00000 0.00001 2.04605 R49 2.65103 -0.00009 0.00005 -0.00034 -0.00028 2.65075 R50 2.04631 -0.00000 0.00003 -0.00008 -0.00005 2.04626 R51 2.69855 0.00014 -0.00009 0.00057 0.00049 2.69903 A1 1.55872 -0.00001 0.00003 -0.00013 -0.00010 1.55862 A2 1.89041 0.00004 0.00043 -0.00104 -0.00061 1.88980 A3 2.10407 0.00041 0.00014 0.00062 0.00076 2.10483 A4 1.90593 -0.00026 -0.00008 -0.00051 -0.00059 1.90534 A5 2.27318 -0.00015 -0.00006 -0.00011 -0.00017 2.27302 A6 1.96554 0.00006 0.00010 -0.00008 0.00002 1.96556 A7 1.79734 0.00027 0.00032 -0.00005 0.00027 1.79761 A8 1.79813 0.00019 0.00042 -0.00065 -0.00023 1.79790 A9 1.87116 0.00002 0.00005 -0.00001 0.00004 1.87120 A10 1.90272 -0.00002 0.00015 0.00029 0.00045 1.90317 A11 1.92535 0.00002 -0.00007 -0.00011 -0.00018 1.92517 A12 1.92073 0.00018 -0.00006 0.00127 0.00120 1.92193 A13 1.90910 -0.00026 -0.00012 -0.00137 -0.00149 1.90761 A14 1.93377 0.00006 0.00005 -0.00005 -0.00000 1.93377 A15 1.94985 -0.00016 0.00012 -0.00112 -0.00100 1.94885 A16 1.98195 0.00013 0.00027 -0.00007 0.00020 1.98215 A17 1.85323 0.00002 -0.00017 0.00056 0.00039 1.85363 A18 1.92196 0.00004 -0.00003 0.00032 0.00029 1.92225 A19 1.88851 0.00000 -0.00011 -0.00004 -0.00015 1.88835 A20 1.86267 -0.00004 -0.00011 0.00044 0.00032 1.86299 A21 1.96095 0.00030 0.00025 0.00027 0.00052 1.96147 A22 1.88576 -0.00002 0.00014 0.00018 0.00032 1.88608 A23 1.87269 -0.00017 -0.00034 0.00003 -0.00031 1.87238 A24 1.89669 -0.00008 0.00013 -0.00038 -0.00025 1.89643 A25 1.94505 -0.00008 -0.00014 -0.00025 -0.00040 1.94466 A26 1.90108 0.00005 -0.00004 0.00018 0.00014 1.90122 A27 2.15264 -0.00014 0.00033 -0.00137 -0.00104 2.15160 A28 2.10845 0.00002 -0.00021 0.00066 0.00046 2.10891 A29 2.02206 0.00012 -0.00012 0.00069 0.00056 2.02263 A30 1.93415 -0.00010 0.00004 -0.00083 -0.00079 1.93335 A31 1.93286 -0.00004 0.00005 -0.00033 -0.00028 1.93258 A32 1.91358 0.00005 -0.00007 0.00058 0.00051 1.91409 A33 1.89940 0.00005 0.00003 0.00004 0.00006 1.89946 A34 1.89497 0.00003 0.00002 0.00018 0.00019 1.89517 A35 1.88787 0.00001 -0.00007 0.00041 0.00034 1.88821 A36 1.97690 0.00002 -0.00013 0.00040 0.00027 1.97716 A37 2.10073 0.00003 0.00006 0.00003 0.00009 2.10082 A38 2.20485 -0.00005 0.00004 -0.00030 -0.00026 2.20458 A39 2.08524 -0.00006 0.00014 -0.00061 -0.00047 2.08477 A40 2.03203 0.00013 -0.00019 0.00096 0.00077 2.03279 A41 2.16591 -0.00007 0.00006 -0.00035 -0.00030 2.16562 A42 2.13624 -0.00006 0.00007 -0.00042 -0.00035 2.13590 A43 2.06416 -0.00004 -0.00010 -0.00004 -0.00014 2.06402 A44 2.08274 0.00009 0.00003 0.00046 0.00049 2.08324 A45 1.99653 -0.00002 -0.00001 -0.00004 -0.00005 1.99648 A46 2.08292 -0.00012 0.00024 -0.00114 -0.00091 2.08201 A47 2.20374 0.00014 -0.00022 0.00118 0.00096 2.20469 A48 2.04309 -0.00002 0.00006 -0.00019 -0.00013 2.04296 A49 2.11287 0.00002 -0.00000 0.00007 0.00007 2.11294 A50 2.12723 0.00001 -0.00006 0.00011 0.00005 2.12728 A51 2.06424 -0.00001 0.00004 -0.00008 -0.00004 2.06421 A52 2.11877 0.00001 0.00005 -0.00005 -0.00001 2.11876 A53 2.10017 0.00001 -0.00009 0.00013 0.00004 2.10021 A54 1.92609 0.00006 -0.00022 0.00079 0.00057 1.92666 A55 2.14701 -0.00003 0.00001 -0.00009 -0.00008 2.14693 A56 2.21006 -0.00003 0.00021 -0.00067 -0.00047 2.20959 A57 1.92705 -0.00005 0.00001 -0.00014 -0.00013 1.92692 A58 2.10210 0.00005 0.00005 0.00006 0.00010 2.10221 A59 2.25403 0.00001 -0.00006 0.00008 0.00002 2.25405 A60 2.06603 -0.00005 0.00009 -0.00036 -0.00027 2.06575 A61 2.08234 0.00001 0.00002 0.00001 0.00004 2.08238 A62 2.13482 0.00005 -0.00011 0.00035 0.00024 2.13505 A63 2.12091 0.00013 -0.00027 0.00125 0.00098 2.12189 A64 2.09429 -0.00010 0.00019 -0.00093 -0.00075 2.09354 A65 2.06798 -0.00003 0.00008 -0.00032 -0.00023 2.06775 A66 1.99727 -0.00026 -0.00044 0.00042 -0.00002 1.99724 A67 2.12659 0.00015 0.00016 0.00006 0.00023 2.12682 A68 2.15932 0.00011 0.00028 -0.00049 -0.00021 2.15911 A69 2.11233 0.00002 -0.00004 0.00016 0.00011 2.11244 A70 2.10104 -0.00003 0.00002 -0.00020 -0.00018 2.10086 A71 2.06980 0.00001 0.00002 0.00005 0.00007 2.06987 A72 2.11184 -0.00002 -0.00002 -0.00006 -0.00008 2.11176 A73 2.07905 -0.00005 0.00005 -0.00050 -0.00045 2.07860 A74 2.09230 0.00007 -0.00003 0.00056 0.00053 2.09283 A75 2.09243 0.00007 -0.00008 0.00050 0.00042 2.09285 A76 2.09704 0.00001 -0.00004 0.00030 0.00026 2.09730 A77 2.09371 -0.00009 0.00012 -0.00080 -0.00068 2.09303 A78 2.09270 0.00009 -0.00011 0.00072 0.00061 2.09331 A79 2.09745 -0.00002 0.00002 -0.00005 -0.00003 2.09742 A80 2.09303 -0.00008 0.00009 -0.00067 -0.00058 2.09246 A81 2.08909 -0.00014 0.00017 -0.00100 -0.00083 2.08826 A82 2.09632 0.00006 -0.00009 0.00045 0.00036 2.09669 A83 2.09777 0.00008 -0.00008 0.00055 0.00047 2.09824 A84 3.14107 0.00000 0.00004 -0.00017 -0.00012 3.14095 A85 3.14103 0.00000 0.00015 -0.00053 -0.00038 3.14065 D1 0.00896 -0.00000 0.00025 -0.00112 -0.00087 0.00809 D2 3.11257 0.00001 -0.00049 0.00205 0.00156 3.11413 D3 -0.00632 0.00001 -0.00017 0.00132 0.00114 -0.00518 D4 3.13144 0.00000 0.00001 0.00030 0.00031 3.13175 D5 -2.76078 -0.00019 0.00143 -0.00610 -0.00466 -2.76544 D6 -0.68203 0.00003 0.00147 -0.00444 -0.00297 -0.68500 D7 1.44508 0.00011 0.00158 -0.00438 -0.00279 1.44228 D8 3.13784 -0.00002 0.00020 -0.00105 -0.00085 3.13699 D9 -0.00195 -0.00005 0.00047 -0.00341 -0.00294 -0.00489 D10 -1.01516 -0.00003 -0.00105 0.00275 0.00170 -1.01346 D11 1.07699 0.00005 -0.00065 0.00256 0.00191 1.07891 D12 3.12433 0.00000 -0.00080 0.00288 0.00208 3.12641 D13 2.12420 0.00001 -0.00138 0.00567 0.00429 2.12849 D14 -2.06683 0.00009 -0.00098 0.00548 0.00450 -2.06232 D15 -0.01949 0.00004 -0.00113 0.00580 0.00467 -0.01483 D16 -0.00182 0.00004 -0.00055 0.00353 0.00299 0.00117 D17 -3.13607 -0.00000 0.00010 -0.00014 -0.00004 -3.13611 D18 -3.14138 0.00001 -0.00024 0.00087 0.00063 -3.14075 D19 0.00755 -0.00004 0.00041 -0.00280 -0.00240 0.00515 D20 -0.00896 -0.00001 -0.00026 0.00060 0.00034 -0.00863 D21 -3.10987 -0.00003 0.00054 -0.00281 -0.00227 -3.11214 D22 0.00401 0.00003 0.00012 0.00046 0.00058 0.00459 D23 -3.13398 0.00001 0.00004 -0.00005 -0.00001 -3.13399 D24 0.00517 0.00004 -0.00025 0.00228 0.00203 0.00719 D25 -3.13941 0.00001 -0.00003 0.00042 0.00039 -3.13902 D26 0.00464 -0.00002 0.00036 -0.00199 -0.00163 0.00301 D27 3.13856 0.00003 -0.00032 0.00185 0.00154 3.14010 D28 -0.00625 -0.00001 -0.00006 -0.00025 -0.00031 -0.00656 D29 3.13839 0.00002 -0.00029 0.00165 0.00136 3.13975 D30 -0.91646 0.00002 -0.00091 -0.00091 -0.00182 -0.91827 D31 1.27013 0.00005 -0.00064 -0.00144 -0.00208 1.26805 D32 -2.97170 0.00008 -0.00074 -0.00059 -0.00133 -2.97303 D33 -2.98356 -0.00007 -0.00109 -0.00195 -0.00303 -2.98660 D34 -0.79698 -0.00003 -0.00082 -0.00248 -0.00330 -0.80028 D35 1.24438 0.00000 -0.00092 -0.00163 -0.00255 1.24183 D36 1.17132 -0.00009 -0.00103 -0.00181 -0.00284 1.16848 D37 -2.92528 -0.00006 -0.00076 -0.00234 -0.00310 -2.92838 D38 -0.88393 -0.00002 -0.00086 -0.00149 -0.00235 -0.88628 D39 1.13442 0.00012 0.00649 0.00080 0.00729 1.14170 D40 -0.95137 0.00001 0.00607 0.00066 0.00673 -0.94464 D41 -3.04637 0.00004 0.00613 0.00084 0.00697 -3.03940 D42 -3.10118 0.00023 0.00660 0.00169 0.00829 -3.09289 D43 1.09621 0.00012 0.00618 0.00155 0.00773 1.10395 D44 -0.99878 0.00016 0.00624 0.00173 0.00797 -0.99081 D45 -0.98759 0.00006 0.00644 0.00078 0.00722 -0.98037 D46 -3.07338 -0.00005 0.00602 0.00064 0.00666 -3.06672 D47 1.11481 -0.00001 0.00608 0.00082 0.00690 1.12171 D48 -3.09812 -0.00016 -0.00494 -0.00145 -0.00639 -3.10451 D49 0.05255 -0.00010 -0.00503 0.00106 -0.00397 0.04858 D50 1.13098 -0.00004 -0.00489 -0.00055 -0.00544 1.12555 D51 -2.00154 0.00002 -0.00497 0.00196 -0.00301 -2.00455 D52 -0.98947 -0.00013 -0.00476 -0.00119 -0.00595 -0.99542 D53 2.16120 -0.00008 -0.00485 0.00132 -0.00353 2.15767 D54 1.12705 0.00004 0.00065 0.00007 0.00072 1.12778 D55 -0.98267 0.00007 0.00056 0.00081 0.00136 -0.98130 D56 -3.06459 0.00005 0.00065 0.00014 0.00079 -3.06380 D57 -1.09236 -0.00004 0.00023 0.00077 0.00100 -1.09136 D58 3.08110 -0.00002 0.00013 0.00150 0.00164 3.08274 D59 0.99918 -0.00004 0.00023 0.00084 0.00107 1.00024 D60 -3.12217 -0.00002 0.00045 0.00009 0.00054 -3.12163 D61 1.05129 0.00001 0.00035 0.00083 0.00118 1.05248 D62 -1.03063 -0.00001 0.00045 0.00016 0.00061 -1.03002 D63 1.92414 0.00004 0.00064 -0.00217 -0.00153 1.92261 D64 -1.26077 0.00005 -0.00022 0.00147 0.00125 -1.25952 D65 -2.15762 -0.00003 0.00099 -0.00346 -0.00248 -2.16010 D66 0.94065 -0.00002 0.00013 0.00017 0.00030 0.94095 D67 -0.11169 -0.00003 0.00077 -0.00309 -0.00232 -0.11402 D68 2.98658 -0.00002 -0.00009 0.00054 0.00045 2.98703 D69 0.00775 -0.00005 -0.00029 0.00041 0.00012 0.00787 D70 -3.13521 0.00001 0.00001 0.00079 0.00080 -3.13441 D71 3.14068 -0.00010 -0.00021 -0.00199 -0.00220 3.13849 D72 -0.00228 -0.00004 0.00009 -0.00161 -0.00152 -0.00379 D73 3.13534 -0.00001 -0.00000 -0.00075 -0.00075 3.13459 D74 0.00317 -0.00003 -0.00020 -0.00079 -0.00099 0.00218 D75 0.00217 0.00004 -0.00009 0.00159 0.00151 0.00368 D76 -3.13000 0.00002 -0.00028 0.00155 0.00127 -3.12873 D77 3.14137 0.00007 0.00025 0.00097 0.00122 -3.14060 D78 0.00065 0.00006 0.00024 0.00062 0.00085 0.00150 D79 0.00110 0.00001 -0.00004 0.00060 0.00056 0.00166 D80 -3.13962 -0.00001 -0.00005 0.00024 0.00019 -3.13943 D81 -0.00095 -0.00002 0.00003 -0.00061 -0.00058 -0.00154 D82 -3.13993 -0.00002 -0.00001 -0.00063 -0.00065 -3.14058 D83 3.13112 0.00001 0.00023 -0.00058 -0.00035 3.13077 D84 -0.00786 0.00000 0.00018 -0.00059 -0.00041 -0.00827 D85 0.00287 -0.00003 0.00007 -0.00130 -0.00123 0.00165 D86 -3.13447 -0.00001 -0.00013 -0.00017 -0.00030 -3.13477 D87 3.14058 -0.00001 0.00016 -0.00076 -0.00060 3.13998 D88 0.00323 0.00000 -0.00004 0.00037 0.00033 0.00356 D89 -3.02593 -0.00001 0.00044 -0.00189 -0.00145 -3.02738 D90 0.11667 -0.00001 0.00052 -0.00205 -0.00153 0.11513 D91 0.11973 -0.00003 0.00035 -0.00246 -0.00211 0.11762 D92 -3.02086 -0.00003 0.00043 -0.00262 -0.00219 -3.02305 D93 3.14154 0.00000 0.00004 -0.00002 0.00002 3.14156 D94 0.00029 0.00002 -0.00002 0.00050 0.00048 0.00077 D95 -0.00093 0.00002 0.00006 0.00034 0.00040 -0.00054 D96 3.14100 0.00003 -0.00001 0.00087 0.00086 -3.14133 D97 3.14159 -0.00000 -0.00004 0.00004 -0.00000 3.14158 D98 -0.00035 -0.00001 0.00003 -0.00049 -0.00047 -0.00082 D99 -0.00259 0.00000 0.00000 0.00006 0.00006 -0.00253 D100 3.13866 -0.00001 0.00007 -0.00048 -0.00041 3.13825 D101 -3.13580 0.00000 0.00006 -0.00013 -0.00007 -3.13587 D102 0.01308 0.00000 0.00004 0.00002 0.00006 0.01314 D103 0.00480 -0.00000 -0.00002 0.00004 0.00002 0.00482 D104 -3.12950 0.00000 -0.00004 0.00018 0.00014 -3.12936 D105 3.13686 -0.00000 -0.00005 0.00007 0.00002 3.13688 D106 -0.00326 -0.00000 -0.00006 0.00005 -0.00001 -0.00327 D107 -0.00376 0.00000 0.00003 -0.00009 -0.00006 -0.00382 D108 3.13930 -0.00000 0.00002 -0.00011 -0.00009 3.13921 D109 -0.00267 0.00000 0.00001 -0.00000 0.00001 -0.00266 D110 -3.14027 0.00000 -0.00002 0.00006 0.00005 -3.14023 D111 3.13176 -0.00000 0.00003 -0.00014 -0.00011 3.13165 D112 -0.00585 -0.00000 0.00000 -0.00008 -0.00008 -0.00593 D113 0.00061 0.00000 -0.00003 0.00010 0.00007 0.00069 D114 -3.13980 -0.00000 0.00003 -0.00009 -0.00006 -3.13987 D115 3.14072 0.00000 -0.00002 0.00012 0.00011 3.14083 D116 0.00031 0.00000 0.00004 -0.00007 -0.00003 0.00028 D117 -0.00058 -0.00000 -0.00001 0.00001 0.00000 -0.00058 D118 -3.14148 -0.00000 -0.00006 0.00013 0.00007 -3.14141 D119 3.13703 0.00000 0.00002 -0.00005 -0.00003 3.13700 D120 -0.00387 -0.00000 -0.00003 0.00007 0.00004 -0.00383 D121 0.00160 -0.00000 0.00002 -0.00006 -0.00005 0.00156 D122 -3.14068 0.00000 0.00006 -0.00018 -0.00011 -3.14080 D123 -3.14117 0.00000 -0.00004 0.00013 0.00009 -3.14107 D124 -0.00027 0.00000 0.00001 0.00002 0.00003 -0.00024 Item Value Threshold Converged? Maximum Force 0.000410 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.052790 0.001800 NO RMS Displacement 0.007979 0.001200 NO Predicted change in Energy=-8.333203D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748511 -1.701706 2.559683 2 9 0 -3.577526 -1.136696 1.755527 3 9 0 -7.059888 -1.206742 -1.388654 4 8 0 -0.919409 0.290992 -1.309044 5 7 0 -2.136186 2.083439 0.700399 6 7 0 1.560289 -1.013655 0.221719 7 7 0 -1.816052 2.808440 -0.406098 8 7 0 -3.453594 3.836552 0.753972 9 7 0 8.707946 0.926241 -1.616116 10 6 0 -1.587362 -0.203770 -0.159702 11 6 0 -0.889035 -1.554972 0.238649 12 6 0 -1.447763 0.829856 0.992071 13 6 0 -3.073692 -0.472195 -0.478026 14 6 0 -0.812433 -2.527349 -0.951779 15 6 0 0.482164 -1.370003 0.848810 16 6 0 -3.990788 -0.923456 0.471963 17 6 0 -3.575953 -0.282382 -1.770053 18 6 0 2.666772 -0.967562 1.050055 19 6 0 -5.325589 -1.177403 0.202856 20 6 0 -4.909073 -0.522507 -2.094880 21 6 0 -3.113083 2.716098 1.375753 22 6 0 2.412471 -1.308897 2.355187 23 6 0 -5.757477 -0.966275 -1.095694 24 6 0 3.970722 -0.569453 0.490005 25 6 0 -2.636402 3.844871 -0.330563 26 6 0 5.149997 -0.635935 1.251674 27 6 0 4.054040 -0.109458 -0.834287 28 6 0 6.369061 -0.252402 0.715924 29 6 0 5.269167 0.276064 -1.381541 30 6 0 6.437908 0.208277 -0.608843 31 6 0 7.691954 0.604574 -1.165854 32 1 0 -1.517144 -2.007145 1.008133 33 1 0 -0.389901 1.050706 1.136197 34 1 0 -1.857959 0.445027 1.923056 35 1 0 -0.176658 -2.124716 -1.739151 36 1 0 -1.806229 -2.714243 -1.362482 37 1 0 -0.395411 -3.480892 -0.621235 38 1 0 -1.084849 1.249402 -1.369794 39 1 0 -2.895316 0.055095 -2.539453 40 1 0 -5.995042 -1.524688 0.978314 41 1 0 -5.280502 -0.371219 -3.100046 42 1 0 -3.533367 2.336837 2.294227 43 1 0 3.089983 -1.347818 3.192952 44 1 0 -2.638615 4.625138 -1.076197 45 1 0 5.122925 -0.996586 2.272091 46 1 0 3.153045 -0.056340 -1.430249 47 1 0 7.269096 -0.310565 1.314962 48 1 0 5.317845 0.630239 -2.403658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436271 0.000000 3 F 8.763871 4.692294 0.000000 4 O 4.660455 4.300637 6.320998 0.000000 5 N 5.109377 3.682394 6.279512 2.954872 0.000000 6 N 2.568749 5.363288 8.771433 3.192843 4.846138 7 N 5.976140 4.831098 6.677193 2.820785 1.361046 8 N 7.182657 5.074610 6.559802 4.821734 2.193590 9 N 9.364615 12.905678 15.913074 9.653176 11.149015 10 C 3.885250 2.915340 5.697790 1.418427 2.504457 11 C 2.844343 3.115102 6.391307 2.409119 3.873840 12 C 3.699977 2.997680 6.427404 2.421707 1.459612 13 C 5.034740 2.384150 4.154342 2.431868 2.966289 14 C 3.930471 4.112076 6.400434 2.842908 5.073596 15 C 1.762968 4.166252 7.868636 3.062620 4.336362 16 C 5.236908 1.365208 3.600210 3.752364 3.540219 17 C 6.281885 3.627612 3.624597 2.756540 3.711222 18 C 2.549053 6.286300 10.030574 4.473254 5.700813 19 C 6.536376 2.338412 2.354051 4.884306 4.588348 20 C 7.420493 4.120180 2.364939 4.146895 4.721593 21 C 5.985865 3.899225 6.213524 4.231014 1.345618 22 C 1.721883 6.022401 10.185890 5.204580 5.910714 23 C 7.498701 3.593145 1.356438 5.003312 5.063640 24 C 3.993521 7.674592 11.207580 5.281129 6.661563 25 C 7.111657 5.482107 6.797467 4.066392 2.101367 26 C 4.713792 8.756386 12.505137 6.652380 7.796625 27 C 4.998080 8.124233 11.181715 5.012080 6.744105 28 C 6.090198 10.039789 13.626323 7.584034 8.820183 29 C 6.315153 9.492159 12.417905 6.189019 7.901919 30 C 6.786519 10.378253 13.594149 7.391024 8.873862 31 C 8.210357 11.771477 14.864298 8.618260 10.112481 32 H 2.762931 2.358274 6.091572 3.317834 4.148589 33 H 3.301221 3.915259 7.480619 2.614718 2.075083 34 H 3.436196 2.342397 6.384028 3.369135 2.063176 35 H 4.417561 4.975426 6.953012 2.563652 5.244017 36 H 4.789082 3.917669 5.465728 3.133806 5.232791 37 H 3.819987 4.611954 7.083498 3.869723 5.978193 38 H 5.245096 4.655592 6.460192 0.974480 2.467109 39 H 6.508841 4.509173 4.501137 2.339607 3.897063 40 H 6.928749 2.568848 2.614866 5.855830 5.290235 41 H 8.375663 5.202180 2.606372 4.760813 5.509578 42 H 5.891924 3.515335 6.209421 4.899166 2.134623 43 H 2.451277 6.823961 11.136915 6.247310 6.730467 44 H 8.044948 6.488370 7.325032 4.668481 3.141490 45 H 4.440203 8.716899 12.722662 7.140881 8.040613 46 H 4.940503 7.524423 10.277605 4.089036 6.090507 47 H 6.782524 10.886956 14.609327 8.619680 9.724621 48 H 7.138035 9.977401 12.554402 6.341657 8.204239 6 7 8 9 10 6 N 0.000000 7 N 5.138312 0.000000 8 N 6.996201 2.254843 0.000000 9 N 7.630847 10.759245 12.727540 0.000000 10 C 3.272477 3.030910 4.543327 10.459036 0.000000 11 C 2.508486 4.507153 5.992583 10.084573 1.572289 12 C 3.611143 2.450573 3.622191 10.485722 1.553851 13 C 4.717691 3.514171 4.497493 11.918803 1.543555 14 C 3.049292 5.456709 7.098208 10.149199 2.574281 15 C 1.297143 4.931123 6.527433 8.888874 2.580723 16 C 5.557448 4.407666 4.798518 13.001512 2.587162 17 C 5.557239 3.809306 4.832317 12.344174 2.560060 18 C 1.382957 6.039395 7.786273 6.869551 4.488268 19 C 6.887851 5.345523 5.380320 14.306435 3.879917 20 C 6.889159 4.849121 5.407011 13.702236 3.857496 21 C 6.089603 2.205857 1.325886 12.324430 3.634704 22 C 2.316260 6.515947 7.965566 7.771750 4.852281 23 C 7.435558 5.500804 5.638819 14.597976 4.341354 24 C 2.465660 6.760171 8.637304 5.395752 5.607864 25 C 6.443797 1.323959 1.357972 11.784111 4.185830 26 C 3.753596 7.945928 9.709409 4.829453 6.897156 27 C 2.855086 6.569281 8.628912 4.831436 5.682374 28 C 4.893673 8.810435 10.639809 3.506850 8.004608 29 C 4.241414 7.587144 9.660437 3.507557 6.981055 30 C 5.096481 8.656201 10.623721 2.585178 8.048383 31 C 6.491636 9.789608 11.762425 1.156912 9.368642 32 H 3.328072 5.027848 6.161430 10.956454 2.149635 33 H 2.983471 2.739017 4.158515 9.505868 2.164943 34 H 4.087386 3.318499 3.926225 11.153280 2.198190 35 H 2.845427 5.366626 7.245045 9.394662 2.859157 36 H 4.090860 5.604890 7.078566 11.129480 2.792321 37 H 3.259232 6.451372 8.049140 10.162859 3.517569 38 H 3.827676 1.973314 4.100570 9.801221 1.956668 39 H 5.349647 3.646495 5.045566 11.672494 2.727814 40 H 7.610297 6.177099 5.937355 15.129969 4.739995 41 H 7.631729 5.419410 5.991359 14.126646 4.723659 42 H 6.439443 3.234708 2.151254 12.927889 4.032789 43 H 3.358548 7.368638 8.697396 7.736924 5.867426 44 H 7.149222 2.103814 2.153039 11.946455 5.026275 45 H 4.110558 8.354659 9.960953 5.627415 7.181234 46 H 2.486428 5.826472 7.973274 5.644195 4.909937 47 H 5.854911 9.758594 11.510402 3.491590 8.979024 48 H 4.869725 7.721872 9.858459 3.492939 7.308406 11 12 13 14 15 11 C 0.000000 12 C 2.562661 0.000000 13 C 2.541408 2.549543 0.000000 14 C 1.538994 3.931034 3.092150 0.000000 15 C 1.512183 2.929935 3.900085 2.501510 0.000000 16 C 3.173976 3.132346 1.395414 3.834248 4.510955 17 C 3.588021 3.659999 1.399153 3.653285 4.950724 18 C 3.694211 4.490376 5.960986 4.306408 2.230465 19 C 4.452735 4.437283 2.456004 4.850166 5.846738 20 C 4.761517 4.831027 2.446502 4.701971 6.200725 21 C 4.947872 2.545272 3.688260 6.180949 5.468061 22 C 3.929405 4.618848 6.230983 4.777097 2.449284 23 C 5.082201 5.114536 2.797915 5.187593 6.548069 24 C 4.965044 5.618729 7.111281 5.365694 3.597174 25 C 5.703999 3.500363 4.341662 6.657174 6.189610 26 C 6.191992 6.763607 8.405221 6.631986 4.742344 27 C 5.260674 5.872626 7.145843 5.435307 4.144887 28 C 7.389482 7.896220 9.520474 7.715600 5.993518 29 C 6.625795 7.145479 8.424935 6.710416 5.531673 30 C 7.583626 8.070508 9.536808 7.756849 6.331399 31 C 8.959333 9.393712 10.841203 9.065284 7.742022 32 H 1.091369 2.837894 2.643403 2.146738 2.104415 33 H 2.800765 1.090238 3.482482 4.164211 2.588999 34 H 2.788555 1.087698 2.843325 4.265305 3.150320 35 H 2.178022 4.219571 3.565679 1.089164 2.775100 36 H 2.179168 4.270018 2.723142 1.091438 3.454495 37 H 2.166156 4.721520 4.030627 1.091975 2.717908 38 H 3.238819 2.426136 2.777525 3.809566 3.773462 39 H 3.786203 3.894526 2.135260 3.678060 4.991853 40 H 5.159392 5.120724 3.429716 5.620500 6.480346 41 H 5.642087 5.733925 3.428585 5.406255 7.056865 42 H 5.134596 2.883808 3.973330 6.449834 5.652821 43 H 4.960182 5.493385 7.227287 5.813685 3.506596 44 H 6.556189 4.483305 5.150719 7.382987 7.027561 45 H 6.371055 6.938896 8.661562 6.925680 4.868453 46 H 4.622719 5.274506 6.312838 4.696790 3.748790 47 H 8.322385 8.797070 10.498295 8.681207 6.884922 48 H 7.091001 7.572601 8.679938 7.046888 6.161439 16 17 18 19 20 16 C 0.000000 17 C 2.368480 0.000000 18 C 6.682758 6.884337 0.000000 19 C 1.385136 2.784718 8.039877 0.000000 20 C 2.755484 1.392975 8.214750 2.425276 0.000000 21 C 3.851436 4.370495 6.861644 4.629279 5.075376 22 C 6.685568 7.343878 1.372788 8.032894 8.603866 23 C 2.362323 2.383592 8.693228 1.384679 1.383868 24 C 7.969397 7.883056 1.473917 9.320593 9.248491 25 C 5.021489 4.470917 7.293098 5.721844 5.229898 26 C 9.178485 9.241106 2.513371 10.541875 10.601754 27 C 8.190735 7.689107 2.492308 9.497032 9.060745 28 C 10.384427 10.251063 3.785504 11.742390 11.626259 29 C 9.519512 8.871244 3.772496 10.810724 10.234410 30 C 10.545458 10.092897 4.284391 11.872609 11.467185 31 C 11.895537 11.318899 5.712645 13.210043 12.685396 32 H 2.753321 3.864171 4.311339 3.980100 4.830944 33 H 4.159917 4.513795 3.663888 5.495145 5.773887 34 H 2.920167 4.137593 4.819827 4.197121 5.137045 35 H 4.569424 3.866569 4.147743 5.583930 5.008928 36 H 3.368146 3.035125 5.373916 4.147054 3.868818 37 H 4.545580 4.654685 4.299651 5.503803 5.594356 38 H 4.069136 2.951638 4.984502 5.132883 4.276692 39 H 3.350560 1.081266 6.698300 3.865946 2.141609 40 H 2.152882 3.866372 8.680009 1.081716 3.410017 41 H 3.837653 2.163853 8.985440 3.400166 1.082223 42 H 3.762897 4.835338 7.135037 4.464950 5.415965 43 H 7.597446 8.378620 2.217140 8.932612 9.624302 44 H 5.917099 5.044184 7.996648 6.521142 5.717599 45 H 9.290080 9.618705 2.743520 10.652975 10.951537 46 H 7.443431 6.741364 2.686762 8.706954 8.102888 47 H 11.308018 11.275336 4.656522 12.673369 12.648309 48 H 9.865791 8.962923 4.637811 11.106042 10.296311 21 22 23 24 25 21 C 0.000000 22 C 6.905912 0.000000 23 C 5.163404 8.875472 0.000000 24 C 7.858733 2.540438 9.864571 0.000000 25 C 2.100682 7.698421 5.785642 7.988346 0.000000 26 C 8.917960 3.027321 11.162090 1.405436 9.121903 27 C 8.014717 3.782346 9.852326 1.404381 7.787970 28 C 9.957832 4.411119 12.281877 2.429731 9.948928 29 C 9.155247 4.963462 11.100090 2.429721 8.737217 30 C 10.072200 5.224121 12.261485 2.810576 9.779845 31 C 11.298987 6.628125 13.541037 4.238842 10.856895 32 H 4.999119 4.212359 4.846641 5.696673 6.106630 33 H 3.201037 3.860951 6.153082 4.696542 3.873695 34 H 2.651913 4.636762 5.129411 6.087391 4.152555 35 H 6.462097 4.912509 5.735988 4.958703 6.608360 36 H 6.220483 5.795988 4.328849 6.434671 6.691488 37 H 7.055238 4.632585 5.941394 5.364182 7.666376 38 H 3.715233 5.714160 5.178591 5.685586 3.197464 39 H 4.738903 7.347828 3.364462 7.530614 4.394159 40 H 5.142754 8.522242 2.160966 10.023341 6.467285 41 H 5.853376 9.477375 2.144533 9.925367 5.695323 42 H 1.078923 6.974818 5.229606 8.247005 3.157251 43 H 7.635159 1.078141 9.839492 2.947452 8.495332 44 H 3.143502 8.514730 6.402466 8.551029 1.079255 45 H 9.078506 2.729653 11.389734 2.164681 9.508979 46 H 7.404351 4.055474 8.963109 2.149245 7.067281 47 H 10.814528 5.066117 13.263967 3.409816 10.867120 48 H 9.471816 5.903224 11.265984 3.409881 8.826190 26 27 28 29 30 26 C 0.000000 27 C 2.414443 0.000000 28 C 1.385728 2.789787 0.000000 29 C 2.789223 1.387317 2.426604 0.000000 30 C 2.415146 2.415493 1.404270 1.402716 0.000000 31 C 3.720867 3.722123 2.454698 2.454452 1.428266 32 H 6.811042 6.167156 8.084351 7.548351 8.414604 33 H 5.792112 4.997739 6.896252 6.242125 7.097452 34 H 7.122548 6.546918 8.344306 7.857789 8.676865 35 H 6.287668 4.772719 7.237361 5.962269 7.104431 36 H 7.716363 6.434800 8.787252 7.681376 8.779231 37 H 6.507928 5.586552 7.613752 6.839607 7.765589 38 H 7.021389 5.342420 7.884569 6.428145 7.632488 39 H 8.920607 7.157389 9.824496 8.249144 9.532040 40 H 11.183761 10.308853 12.432160 11.648778 12.653082 41 H 11.304993 9.609155 12.259204 10.708303 11.994292 42 H 9.237159 8.563919 10.356317 9.759235 10.601176 43 H 2.918732 4.322221 4.252994 5.320886 5.299404 44 H 9.682993 8.201619 10.399054 9.029989 10.104967 45 H 1.082614 3.402807 2.127985 3.871699 3.388312 46 H 3.393591 1.081565 3.871338 2.142624 3.396329 47 H 2.144866 3.872505 1.082724 3.408075 2.158957 48 H 3.872057 2.146458 3.408212 1.082836 2.157303 31 32 33 34 35 31 C 0.000000 32 H 9.816047 0.000000 33 H 8.415156 3.261522 0.000000 34 H 10.038310 2.639391 1.772340 0.000000 35 H 8.348218 3.059133 4.289103 4.779342 0.000000 36 H 10.063234 2.490657 4.735422 4.558335 1.773393 37 H 9.077065 2.466790 4.860450 4.901561 1.771102 38 H 8.802822 4.055430 2.608146 3.476720 3.513674 39 H 10.690135 4.328690 4.558372 4.598059 3.575354 40 H 14.016600 4.503912 6.170509 4.678436 6.449669 41 H 13.152106 5.806570 6.624621 6.132831 5.565610 42 H 11.873531 4.958768 3.588391 2.554155 6.887749 43 H 6.632433 5.141377 4.700292 5.413784 5.966586 44 H 11.085740 7.041967 4.767386 5.203678 7.215349 45 H 4.580731 6.834422 5.989399 7.136723 6.741537 46 H 4.594388 5.618008 4.512722 6.050305 3.931988 47 H 2.677824 8.953800 7.781082 9.178444 8.249727 48 H 2.677538 8.081657 6.729468 8.381344 6.182307 36 37 38 39 40 36 H 0.000000 37 H 1.768503 0.000000 38 H 4.028762 4.838527 0.000000 39 H 3.200095 4.736274 2.464196 0.000000 40 H 4.943735 6.143383 6.108942 4.947596 0.000000 41 H 4.536460 6.299102 4.819096 2.486991 4.298148 42 H 6.470544 7.224449 4.539032 5.383115 4.764751 43 H 6.825832 5.589811 6.707714 8.405500 9.352731 44 H 7.391978 8.422985 3.727731 4.805446 7.301163 45 H 8.010845 6.707841 7.539513 9.410057 11.205442 46 H 5.627028 4.997359 4.434903 6.150238 9.573125 47 H 9.762576 8.517305 8.912340 10.876832 13.323842 48 H 7.938642 7.260835 6.515116 8.234394 12.002619 41 42 43 44 45 41 H 0.000000 42 H 6.283648 0.000000 43 H 10.517632 7.632376 0.000000 44 H 6.003259 4.170930 9.312286 0.000000 45 H 11.725282 9.275969 2.259248 10.151666 0.000000 46 H 8.603028 8.019173 4.800612 7.455529 4.297884 47 H 13.303698 11.165165 4.697629 11.324378 2.448013 48 H 10.668310 10.164968 6.340199 9.001479 4.954512 46 47 48 46 H 0.000000 47 H 4.954057 0.000000 48 H 2.470886 4.303560 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2701788 0.0617001 0.0586850 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 3073.7245900817 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.98D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-12418.chk" B after Tr= 0.000266 -0.000554 -0.000516 Rot= 1.000000 -0.000017 0.000036 -0.000011 Ang= -0.00 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42729228. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1657. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2726 56. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1643 725. Error on total polarization charges = 0.02052 SCF Done: E(RB3LYP) = -1795.82343834 A.U. after 11 cycles NFock= 11 Conv=0.53D-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 0.000027082 -0.000042449 -0.000102996 2 9 -0.000087511 0.000011444 -0.000012478 3 9 -0.000024538 0.000008098 -0.000001619 4 8 0.000096456 0.000196162 0.000015862 5 7 0.000034048 0.000114678 0.000116479 6 7 -0.000035847 -0.000060689 0.000016398 7 7 -0.000229859 -0.000078038 -0.000175617 8 7 0.000240726 -0.000129163 -0.000032890 9 7 -0.000002828 -0.000013202 -0.000009130 10 6 -0.000094473 0.000007321 0.000084202 11 6 0.000029200 -0.000108994 0.000006279 12 6 0.000104227 0.000062674 0.000098031 13 6 -0.000055070 -0.000012523 -0.000133036 14 6 0.000006079 -0.000081000 -0.000055110 15 6 -0.000107044 0.000075624 0.000129743 16 6 -0.000098167 -0.000019135 0.000087886 17 6 -0.000032254 0.000042103 0.000003694 18 6 -0.000013256 -0.000037372 0.000065313 19 6 0.000060282 0.000001324 0.000081298 20 6 -0.000027001 -0.000011942 0.000008579 21 6 -0.000196965 -0.000284375 0.000183639 22 6 0.000069048 0.000059350 0.000003603 23 6 0.000072043 0.000005011 -0.000051984 24 6 0.000067170 -0.000042311 0.000059656 25 6 0.000146005 0.000280917 -0.000140239 26 6 0.000053764 0.000015586 0.000033363 27 6 0.000048695 0.000075643 -0.000192326 28 6 -0.000023382 -0.000047226 0.000095540 29 6 -0.000042386 -0.000001592 -0.000037521 30 6 -0.000024850 0.000002973 -0.000059865 31 6 -0.000056404 0.000014712 0.000037107 32 1 0.000092653 0.000014066 -0.000043481 33 1 0.000005086 0.000004346 0.000027996 34 1 0.000000752 0.000024879 -0.000051226 35 1 -0.000003692 -0.000018345 -0.000001650 36 1 0.000042340 -0.000015871 0.000002511 37 1 -0.000016556 0.000014574 -0.000010810 38 1 -0.000061598 -0.000013914 -0.000051876 39 1 -0.000020531 0.000008708 0.000011610 40 1 -0.000016489 -0.000006852 0.000003081 41 1 -0.000008352 0.000000203 -0.000015670 42 1 -0.000004433 -0.000024354 0.000005386 43 1 0.000040139 -0.000005624 0.000005851 44 1 0.000008234 0.000000107 -0.000029044 45 1 -0.000001568 0.000005194 0.000017400 46 1 0.000061323 0.000009226 0.000009140 47 1 -0.000001416 -0.000010945 0.000030912 48 1 -0.000018885 0.000010993 -0.000031988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284375 RMS 0.000076038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000257325 RMS 0.000059842 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.35D-06 DEPred=-8.33D-06 R= 6.42D-01 TightC=F SS= 1.41D+00 RLast= 3.04D-02 DXNew= 6.1358D-01 9.1326D-02 Trust test= 6.42D-01 RLast= 3.04D-02 DXMaxT set to 3.65D-01 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00250 0.00285 0.00587 0.00680 0.00778 Eigenvalues --- 0.00892 0.01090 0.01202 0.01479 0.01566 Eigenvalues --- 0.01596 0.01645 0.01696 0.01702 0.01753 Eigenvalues --- 0.01926 0.02042 0.02053 0.02113 0.02119 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 0.02319 0.02412 0.02473 Eigenvalues --- 0.02515 0.02790 0.02915 0.03686 0.04734 Eigenvalues --- 0.04881 0.05058 0.05418 0.05498 0.05622 Eigenvalues --- 0.05841 0.06568 0.07608 0.09376 0.12892 Eigenvalues --- 0.14572 0.15882 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16022 0.16039 0.16077 0.16903 Eigenvalues --- 0.17213 0.18635 0.19270 0.21859 0.22094 Eigenvalues --- 0.22349 0.22547 0.23068 0.23616 0.23723 Eigenvalues --- 0.24063 0.24375 0.24629 0.24904 0.24976 Eigenvalues --- 0.24992 0.25000 0.25000 0.25013 0.25396 Eigenvalues --- 0.25946 0.26908 0.27793 0.28337 0.28557 Eigenvalues --- 0.30426 0.30897 0.31846 0.32781 0.34569 Eigenvalues --- 0.34670 0.34688 0.34802 0.35016 0.35185 Eigenvalues --- 0.35370 0.35575 0.35632 0.35640 0.35713 Eigenvalues --- 0.35790 0.35802 0.35880 0.36077 0.36181 Eigenvalues --- 0.36325 0.37899 0.40910 0.41411 0.41759 Eigenvalues --- 0.42287 0.42656 0.43370 0.44888 0.45354 Eigenvalues --- 0.45785 0.46450 0.46698 0.47070 0.47430 Eigenvalues --- 0.47573 0.48062 0.48315 0.48827 0.50341 Eigenvalues --- 0.51423 0.52279 0.52962 0.54047 0.58600 Eigenvalues --- 0.60965 0.65264 1.29860 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-4.95509593D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06157 0.16363 -0.05966 -0.09919 -0.02904 RFO-DIIS coefs: -0.03731 Iteration 1 RMS(Cart)= 0.00343607 RMS(Int)= 0.00000263 Iteration 2 RMS(Cart)= 0.00000471 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33153 -0.00004 -0.00043 0.00004 -0.00039 3.33113 R2 3.25389 0.00003 -0.00021 0.00019 -0.00002 3.25387 R3 2.57987 -0.00004 -0.00018 0.00002 -0.00016 2.57971 R4 2.56330 0.00002 0.00054 -0.00018 0.00035 2.56365 R5 2.68044 0.00011 0.00022 0.00009 0.00032 2.68076 R6 1.84150 -0.00000 0.00002 0.00003 0.00005 1.84155 R7 2.57200 0.00017 -0.00015 0.00038 0.00023 2.57224 R8 2.75827 -0.00008 0.00017 -0.00009 0.00007 2.75834 R9 2.54285 -0.00010 -0.00016 -0.00012 -0.00027 2.54258 R10 2.45125 0.00005 0.00019 -0.00004 0.00015 2.45140 R11 2.61341 0.00010 -0.00012 0.00016 0.00004 2.61345 R12 2.50192 -0.00007 0.00002 -0.00007 -0.00006 2.50187 R13 2.50556 0.00009 0.00009 0.00015 0.00023 2.50580 R14 2.56620 0.00008 -0.00002 0.00005 0.00004 2.56624 R15 2.18625 -0.00000 0.00002 -0.00003 -0.00001 2.18624 R16 2.97120 0.00025 -0.00078 0.00100 0.00023 2.97142 R17 2.93635 -0.00002 -0.00029 0.00021 -0.00008 2.93628 R18 2.91690 0.00023 -0.00019 0.00040 0.00021 2.91710 R19 2.90828 0.00011 -0.00009 0.00021 0.00012 2.90840 R20 2.85761 0.00007 -0.00007 0.00023 0.00016 2.85777 R21 2.06239 -0.00009 0.00008 -0.00014 -0.00006 2.06233 R22 2.06025 0.00001 0.00002 -0.00002 0.00001 2.06026 R23 2.05545 -0.00005 0.00007 -0.00012 -0.00005 2.05540 R24 2.63695 0.00018 0.00002 0.00021 0.00023 2.63718 R25 2.64402 0.00003 -0.00013 0.00005 -0.00007 2.64394 R26 2.05822 -0.00001 0.00006 -0.00008 -0.00002 2.05820 R27 2.06252 -0.00004 0.00000 -0.00002 -0.00002 2.06250 R28 2.06353 -0.00002 0.00002 -0.00004 -0.00002 2.06352 R29 2.61753 -0.00005 0.00009 -0.00010 -0.00001 2.61752 R30 2.63234 -0.00000 0.00013 -0.00004 0.00010 2.63244 R31 2.04330 -0.00002 0.00000 -0.00001 -0.00001 2.04329 R32 2.59419 -0.00006 0.00012 -0.00012 0.00000 2.59419 R33 2.78530 0.00007 -0.00010 0.00016 0.00006 2.78536 R34 2.61666 0.00003 -0.00014 0.00010 -0.00004 2.61663 R35 2.04415 0.00001 -0.00003 0.00003 0.00000 2.04415 R36 2.61513 -0.00004 -0.00012 -0.00002 -0.00014 2.61499 R37 2.04511 0.00002 -0.00005 0.00004 -0.00001 2.04510 R38 2.03887 0.00001 -0.00003 0.00006 0.00003 2.03890 R39 2.03739 0.00003 -0.00004 0.00007 0.00003 2.03742 R40 2.65589 0.00002 0.00005 -0.00003 0.00002 2.65591 R41 2.65390 0.00018 -0.00022 0.00032 0.00010 2.65400 R42 2.03950 0.00002 -0.00004 0.00009 0.00005 2.03955 R43 2.61865 -0.00009 0.00007 -0.00015 -0.00009 2.61856 R44 2.04584 0.00002 -0.00004 0.00007 0.00003 2.04588 R45 2.62165 -0.00008 0.00011 -0.00014 -0.00002 2.62163 R46 2.04386 -0.00006 0.00007 -0.00012 -0.00005 2.04381 R47 2.65369 0.00010 -0.00008 0.00016 0.00008 2.65377 R48 2.04605 0.00002 -0.00003 0.00005 0.00002 2.04607 R49 2.65075 0.00002 -0.00003 0.00003 -0.00000 2.65075 R50 2.04626 0.00003 -0.00005 0.00008 0.00003 2.04629 R51 2.69903 -0.00006 0.00003 -0.00008 -0.00004 2.69899 A1 1.55862 0.00008 0.00001 0.00020 0.00022 1.55883 A2 1.88980 0.00002 -0.00048 0.00034 -0.00013 1.88967 A3 2.10483 -0.00006 0.00000 0.00010 0.00010 2.10493 A4 1.90534 0.00010 0.00015 0.00001 0.00016 1.90550 A5 2.27302 -0.00004 -0.00015 -0.00011 -0.00026 2.27276 A6 1.96556 0.00004 -0.00023 0.00027 0.00003 1.96559 A7 1.79761 0.00007 -0.00054 0.00079 0.00025 1.79786 A8 1.79790 0.00026 -0.00076 0.00132 0.00056 1.79846 A9 1.87120 0.00004 -0.00035 0.00048 0.00013 1.87132 A10 1.90317 -0.00008 -0.00017 -0.00045 -0.00061 1.90255 A11 1.92517 -0.00002 0.00028 -0.00043 -0.00015 1.92502 A12 1.92193 -0.00002 -0.00013 0.00036 0.00023 1.92216 A13 1.90761 0.00006 0.00040 -0.00001 0.00039 1.90800 A14 1.93377 0.00002 -0.00004 0.00007 0.00002 1.93379 A15 1.94885 0.00008 0.00006 0.00026 0.00031 1.94917 A16 1.98215 -0.00001 -0.00036 0.00055 0.00019 1.98234 A17 1.85363 -0.00001 0.00014 -0.00012 0.00002 1.85365 A18 1.92225 -0.00003 0.00001 0.00011 0.00012 1.92237 A19 1.88835 -0.00001 0.00013 -0.00038 -0.00026 1.88809 A20 1.86299 -0.00002 0.00006 -0.00052 -0.00046 1.86253 A21 1.96147 -0.00015 -0.00025 -0.00006 -0.00031 1.96116 A22 1.88608 0.00003 0.00009 -0.00008 0.00001 1.88609 A23 1.87238 0.00005 -0.00001 -0.00001 -0.00002 1.87235 A24 1.89643 0.00004 0.00008 0.00007 0.00015 1.89659 A25 1.94466 0.00005 0.00013 0.00002 0.00014 1.94480 A26 1.90122 -0.00002 -0.00003 0.00006 0.00002 1.90124 A27 2.15160 0.00009 -0.00029 0.00023 -0.00006 2.15154 A28 2.10891 -0.00004 0.00021 -0.00016 0.00004 2.10895 A29 2.02263 -0.00005 0.00008 -0.00006 0.00002 2.02265 A30 1.93335 0.00002 0.00018 -0.00007 0.00011 1.93347 A31 1.93258 0.00003 -0.00003 0.00008 0.00004 1.93262 A32 1.91409 -0.00001 0.00001 0.00000 0.00001 1.91410 A33 1.89946 -0.00002 -0.00009 0.00004 -0.00005 1.89941 A34 1.89517 -0.00001 -0.00010 0.00005 -0.00005 1.89512 A35 1.88821 -0.00002 0.00002 -0.00009 -0.00007 1.88814 A36 1.97716 -0.00008 0.00019 -0.00031 -0.00012 1.97704 A37 2.10082 0.00005 -0.00018 0.00021 0.00002 2.10084 A38 2.20458 0.00003 0.00001 0.00004 0.00005 2.20464 A39 2.08477 0.00010 -0.00007 0.00021 0.00014 2.08491 A40 2.03279 -0.00009 0.00013 -0.00020 -0.00007 2.03272 A41 2.16562 -0.00001 -0.00006 -0.00001 -0.00007 2.16555 A42 2.13590 0.00003 -0.00002 0.00005 0.00003 2.13593 A43 2.06402 -0.00001 0.00027 -0.00016 0.00011 2.06413 A44 2.08324 -0.00002 -0.00025 0.00011 -0.00014 2.08310 A45 1.99648 -0.00000 0.00005 -0.00003 0.00002 1.99649 A46 2.08201 0.00014 -0.00019 0.00041 0.00022 2.08223 A47 2.20469 -0.00014 0.00014 -0.00038 -0.00024 2.20445 A48 2.04296 0.00000 -0.00010 0.00003 -0.00008 2.04288 A49 2.11294 0.00001 -0.00002 0.00006 0.00004 2.11298 A50 2.12728 -0.00001 0.00013 -0.00009 0.00004 2.12732 A51 2.06421 -0.00001 -0.00013 0.00000 -0.00013 2.06408 A52 2.11876 0.00001 -0.00011 0.00008 -0.00003 2.11873 A53 2.10021 0.00000 0.00024 -0.00009 0.00015 2.10037 A54 1.92666 -0.00022 0.00038 -0.00080 -0.00042 1.92623 A55 2.14693 0.00009 -0.00005 0.00024 0.00019 2.14712 A56 2.20959 0.00012 -0.00033 0.00056 0.00023 2.20982 A57 1.92692 -0.00004 -0.00002 -0.00014 -0.00016 1.92676 A58 2.10221 0.00004 -0.00012 0.00025 0.00013 2.10234 A59 2.25405 -0.00001 0.00014 -0.00010 0.00003 2.25408 A60 2.06575 -0.00002 -0.00014 0.00000 -0.00014 2.06562 A61 2.08238 -0.00002 -0.00008 0.00000 -0.00008 2.08229 A62 2.13505 0.00003 0.00023 -0.00001 0.00022 2.13527 A63 2.12189 -0.00016 0.00025 -0.00049 -0.00024 2.12165 A64 2.09354 0.00013 -0.00013 0.00036 0.00022 2.09376 A65 2.06775 0.00003 -0.00012 0.00014 0.00002 2.06777 A66 1.99724 -0.00021 0.00078 -0.00131 -0.00053 1.99671 A67 2.12682 0.00008 -0.00033 0.00055 0.00022 2.12704 A68 2.15911 0.00013 -0.00045 0.00076 0.00031 2.15942 A69 2.11244 -0.00002 0.00006 -0.00008 -0.00002 2.11242 A70 2.10086 0.00001 0.00001 0.00000 0.00002 2.10087 A71 2.06987 0.00001 -0.00007 0.00008 0.00000 2.06987 A72 2.11176 -0.00001 0.00008 -0.00007 0.00001 2.11177 A73 2.07860 0.00004 0.00006 0.00007 0.00013 2.07873 A74 2.09283 -0.00002 -0.00014 0.00000 -0.00014 2.09269 A75 2.09285 -0.00002 0.00004 -0.00005 -0.00002 2.09283 A76 2.09730 -0.00002 -0.00002 -0.00006 -0.00008 2.09722 A77 2.09303 0.00004 -0.00002 0.00012 0.00010 2.09312 A78 2.09331 -0.00005 0.00004 -0.00012 -0.00007 2.09323 A79 2.09742 0.00001 -0.00004 0.00001 -0.00004 2.09738 A80 2.09246 0.00005 0.00000 0.00011 0.00011 2.09257 A81 2.08826 0.00008 -0.00011 0.00018 0.00008 2.08833 A82 2.09669 -0.00003 0.00008 -0.00010 -0.00002 2.09667 A83 2.09824 -0.00004 0.00002 -0.00008 -0.00006 2.09818 A84 3.14095 0.00001 -0.00000 0.00031 0.00031 3.14126 A85 3.14065 0.00003 -0.00002 0.00091 0.00090 3.14154 D1 0.00809 0.00003 -0.00001 0.00121 0.00120 0.00930 D2 3.11413 -0.00000 0.00041 -0.00053 -0.00012 3.11400 D3 -0.00518 -0.00003 -0.00016 -0.00085 -0.00100 -0.00619 D4 3.13175 -0.00000 -0.00016 0.00000 -0.00016 3.13160 D5 -2.76544 -0.00000 -0.00068 -0.00210 -0.00278 -2.76822 D6 -0.68500 -0.00005 -0.00113 -0.00165 -0.00277 -0.68777 D7 1.44228 -0.00009 -0.00111 -0.00213 -0.00324 1.43905 D8 3.13699 0.00010 0.00009 0.00220 0.00229 3.13928 D9 -0.00489 0.00012 0.00016 0.00254 0.00270 -0.00220 D10 -1.01346 0.00005 0.00196 0.00064 0.00259 -1.01087 D11 1.07891 0.00002 0.00197 0.00064 0.00260 1.08151 D12 3.12641 0.00004 0.00197 0.00066 0.00263 3.12903 D13 2.12849 0.00001 0.00187 0.00021 0.00209 2.13058 D14 -2.06232 -0.00001 0.00188 0.00021 0.00210 -2.06023 D15 -0.01483 0.00001 0.00188 0.00024 0.00212 -0.01271 D16 0.00117 -0.00012 -0.00013 -0.00246 -0.00258 -0.00141 D17 -3.13611 -0.00004 -0.00030 -0.00082 -0.00112 -3.13723 D18 -3.14075 -0.00009 -0.00005 -0.00207 -0.00212 3.14031 D19 0.00515 -0.00001 -0.00022 -0.00043 -0.00065 0.00450 D20 -0.00863 -0.00002 0.00017 -0.00122 -0.00104 -0.00967 D21 -3.11214 0.00001 -0.00026 0.00064 0.00037 -3.11177 D22 0.00459 -0.00000 -0.00031 0.00056 0.00025 0.00484 D23 -3.13399 -0.00000 -0.00002 0.00015 0.00013 -3.13386 D24 0.00719 -0.00009 -0.00013 -0.00189 -0.00202 0.00517 D25 -3.13902 -0.00003 -0.00008 -0.00043 -0.00052 -3.13954 D26 0.00301 0.00006 0.00004 0.00122 0.00126 0.00427 D27 3.14010 -0.00002 0.00022 -0.00049 -0.00027 3.13982 D28 -0.00656 0.00002 0.00006 0.00048 0.00054 -0.00602 D29 3.13975 -0.00004 0.00001 -0.00101 -0.00100 3.13876 D30 -0.91827 -0.00003 0.00222 -0.00034 0.00188 -0.91639 D31 1.26805 -0.00001 0.00199 0.00047 0.00245 1.27050 D32 -2.97303 -0.00005 0.00195 0.00006 0.00201 -2.97102 D33 -2.98660 0.00005 0.00269 -0.00028 0.00241 -2.98418 D34 -0.80028 0.00007 0.00246 0.00053 0.00299 -0.79729 D35 1.24183 0.00004 0.00243 0.00012 0.00254 1.24437 D36 1.16848 0.00001 0.00257 -0.00058 0.00199 1.17047 D37 -2.92838 0.00002 0.00234 0.00022 0.00256 -2.92582 D38 -0.88628 -0.00001 0.00230 -0.00019 0.00212 -0.88416 D39 1.14170 -0.00004 -0.00040 -0.00025 -0.00065 1.14105 D40 -0.94464 -0.00001 -0.00042 -0.00016 -0.00058 -0.94522 D41 -3.03940 -0.00004 -0.00050 -0.00029 -0.00080 -3.04020 D42 -3.09289 -0.00005 -0.00100 0.00027 -0.00073 -3.09362 D43 1.10395 -0.00002 -0.00101 0.00036 -0.00065 1.10329 D44 -0.99081 -0.00005 -0.00110 0.00023 -0.00087 -0.99168 D45 -0.98037 0.00002 -0.00061 0.00053 -0.00008 -0.98045 D46 -3.06672 0.00005 -0.00062 0.00062 0.00000 -3.06672 D47 1.12171 0.00002 -0.00071 0.00049 -0.00022 1.12149 D48 -3.10451 0.00008 0.00046 0.00099 0.00146 -3.10306 D49 0.04858 0.00006 0.00065 0.00013 0.00077 0.04936 D50 1.12555 0.00001 0.00049 0.00067 0.00116 1.12670 D51 -2.00455 -0.00002 0.00067 -0.00019 0.00048 -2.00407 D52 -0.99542 -0.00002 0.00041 0.00019 0.00060 -0.99482 D53 2.15767 -0.00004 0.00059 -0.00068 -0.00008 2.15759 D54 1.12778 0.00001 -0.00129 0.00170 0.00041 1.12819 D55 -0.98130 -0.00000 -0.00128 0.00165 0.00037 -0.98094 D56 -3.06380 0.00000 -0.00130 0.00172 0.00042 -3.06338 D57 -1.09136 -0.00002 -0.00087 0.00069 -0.00018 -1.09154 D58 3.08274 -0.00003 -0.00086 0.00064 -0.00022 3.08252 D59 1.00024 -0.00002 -0.00087 0.00070 -0.00016 1.00008 D60 -3.12163 0.00003 -0.00102 0.00147 0.00045 -3.12117 D61 1.05248 0.00002 -0.00101 0.00142 0.00041 1.05289 D62 -1.03002 0.00003 -0.00102 0.00149 0.00046 -1.02956 D63 1.92261 -0.00002 -0.00069 0.00009 -0.00059 1.92202 D64 -1.25952 -0.00006 -0.00021 -0.00189 -0.00211 -1.26163 D65 -2.16010 0.00005 -0.00088 0.00095 0.00007 -2.16003 D66 0.94095 0.00001 -0.00041 -0.00103 -0.00144 0.93951 D67 -0.11402 0.00001 -0.00069 0.00026 -0.00043 -0.11445 D68 2.98703 -0.00003 -0.00022 -0.00172 -0.00194 2.98509 D69 0.00787 0.00001 -0.00007 -0.00013 -0.00020 0.00767 D70 -3.13441 -0.00001 -0.00002 -0.00030 -0.00032 -3.13472 D71 3.13849 0.00003 -0.00024 0.00069 0.00045 3.13894 D72 -0.00379 0.00002 -0.00019 0.00052 0.00033 -0.00346 D73 3.13459 0.00000 0.00007 0.00011 0.00019 3.13478 D74 0.00218 0.00001 0.00025 0.00003 0.00027 0.00245 D75 0.00368 -0.00002 0.00025 -0.00069 -0.00044 0.00324 D76 -3.12873 -0.00002 0.00042 -0.00078 -0.00036 -3.12909 D77 -3.14060 -0.00002 0.00007 -0.00022 -0.00015 -3.14074 D78 0.00150 -0.00001 0.00001 -0.00014 -0.00014 0.00136 D79 0.00166 -0.00000 0.00002 -0.00006 -0.00004 0.00163 D80 -3.13943 0.00000 -0.00004 0.00002 -0.00003 -3.13945 D81 -0.00154 0.00001 -0.00014 0.00040 0.00026 -0.00128 D82 -3.14058 0.00001 0.00000 0.00012 0.00012 -3.14045 D83 3.13077 0.00001 -0.00031 0.00048 0.00017 3.13094 D84 -0.00827 0.00000 -0.00017 0.00021 0.00004 -0.00823 D85 0.00165 0.00003 0.00029 0.00037 0.00067 0.00231 D86 -3.13477 -0.00001 0.00030 -0.00057 -0.00028 -3.13505 D87 3.13998 0.00003 -0.00001 0.00081 0.00080 3.14078 D88 0.00356 -0.00001 -0.00001 -0.00013 -0.00014 0.00342 D89 -3.02738 -0.00002 -0.00070 -0.00092 -0.00163 -3.02900 D90 0.11513 -0.00002 -0.00083 -0.00060 -0.00143 0.11370 D91 0.11762 -0.00002 -0.00038 -0.00138 -0.00177 0.11585 D92 -3.02305 -0.00002 -0.00052 -0.00106 -0.00157 -3.02463 D93 3.14156 0.00001 -0.00009 0.00026 0.00017 -3.14145 D94 0.00077 -0.00001 0.00010 -0.00028 -0.00018 0.00059 D95 -0.00054 0.00000 -0.00003 0.00019 0.00016 -0.00038 D96 -3.14133 -0.00001 0.00017 -0.00035 -0.00019 -3.14151 D97 3.14158 -0.00001 0.00015 -0.00043 -0.00028 3.14131 D98 -0.00082 0.00001 -0.00004 0.00011 0.00007 -0.00075 D99 -0.00253 -0.00001 0.00001 -0.00016 -0.00015 -0.00268 D100 3.13825 0.00001 -0.00018 0.00038 0.00020 3.13845 D101 -3.13587 0.00000 -0.00011 0.00013 0.00001 -3.13586 D102 0.01314 -0.00000 -0.00012 0.00001 -0.00011 0.01303 D103 0.00482 -0.00001 0.00002 -0.00019 -0.00018 0.00464 D104 -3.12936 -0.00001 0.00001 -0.00031 -0.00030 -3.12966 D105 3.13688 -0.00000 0.00010 -0.00012 -0.00002 3.13686 D106 -0.00327 -0.00000 0.00014 -0.00019 -0.00004 -0.00331 D107 -0.00382 0.00001 -0.00003 0.00020 0.00017 -0.00365 D108 3.13921 0.00000 0.00002 0.00013 0.00015 3.13936 D109 -0.00266 0.00000 -0.00001 0.00011 0.00009 -0.00257 D110 -3.14023 -0.00000 0.00001 -0.00005 -0.00003 -3.14026 D111 3.13165 0.00001 -0.00000 0.00022 0.00021 3.13186 D112 -0.00593 0.00000 0.00002 0.00006 0.00009 -0.00584 D113 0.00069 -0.00000 0.00003 -0.00012 -0.00008 0.00060 D114 -3.13987 -0.00000 -0.00003 0.00001 -0.00002 -3.13989 D115 3.14083 -0.00000 -0.00001 -0.00005 -0.00006 3.14077 D116 0.00028 0.00000 -0.00008 0.00008 0.00000 0.00028 D117 -0.00058 -0.00000 0.00002 -0.00002 -0.00000 -0.00058 D118 -3.14141 -0.00000 0.00008 -0.00018 -0.00011 -3.14152 D119 3.13700 0.00000 -0.00001 0.00013 0.00012 3.13712 D120 -0.00383 -0.00000 0.00005 -0.00003 0.00002 -0.00381 D121 0.00156 0.00000 -0.00003 0.00002 -0.00000 0.00155 D122 -3.14080 0.00000 -0.00009 0.00019 0.00010 -3.14069 D123 -3.14107 -0.00000 0.00004 -0.00010 -0.00006 -3.14114 D124 -0.00024 0.00000 -0.00002 0.00006 0.00004 -0.00020 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.012920 0.001800 NO RMS Displacement 0.003436 0.001200 NO Predicted change in Energy=-2.465211D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747798 -1.703207 2.556698 2 9 0 -3.576009 -1.135977 1.756967 3 9 0 -7.063133 -1.206191 -1.381817 4 8 0 -0.922438 0.291615 -1.312021 5 7 0 -2.135851 2.082952 0.698612 6 7 0 1.560906 -1.013633 0.219887 7 7 0 -1.819457 2.806249 -0.410224 8 7 0 -3.450454 3.837641 0.755377 9 7 0 8.710869 0.925762 -1.610838 10 6 0 -1.588269 -0.204192 -0.161692 11 6 0 -0.888537 -1.555294 0.235004 12 6 0 -1.446909 0.829488 0.989764 13 6 0 -3.075181 -0.472689 -0.477761 14 6 0 -0.810699 -2.526459 -0.956419 15 6 0 0.482232 -1.369943 0.846221 16 6 0 -3.990997 -0.923282 0.473958 17 6 0 -3.579472 -0.282907 -1.768958 18 6 0 2.666827 -0.967597 1.049012 19 6 0 -5.326280 -1.176919 0.206977 20 6 0 -4.913181 -0.522881 -2.091687 21 6 0 -3.110286 2.716510 1.376388 22 6 0 2.411676 -1.309215 2.353904 23 6 0 -5.759966 -0.966150 -1.091011 24 6 0 3.971324 -0.569431 0.490198 25 6 0 -2.636960 3.844688 -0.331970 26 6 0 5.149442 -0.634345 1.253815 27 6 0 4.056434 -0.110822 -0.834517 28 6 0 6.369098 -0.250846 0.719509 29 6 0 5.272191 0.274670 -1.380365 30 6 0 6.439732 0.208333 -0.605731 31 6 0 7.694395 0.604721 -1.161225 32 1 0 -1.516249 -2.009139 1.003782 33 1 0 -0.388864 1.050461 1.132373 34 1 0 -1.855821 0.444949 1.921402 35 1 0 -0.174944 -2.122650 -1.743187 36 1 0 -1.804160 -2.713769 -1.367713 37 1 0 -0.393089 -3.480010 -0.626670 38 1 0 -1.090740 1.249520 -1.373319 39 1 0 -2.900097 0.054352 -2.539563 40 1 0 -5.994698 -1.523675 0.983566 41 1 0 -5.286117 -0.371707 -3.096308 42 1 0 -3.528157 2.338241 2.296391 43 1 0 3.088654 -1.348465 3.192106 44 1 0 -2.640710 4.624497 -1.078115 45 1 0 5.120947 -0.993637 2.274691 46 1 0 3.156419 -0.058747 -1.431998 47 1 0 7.268183 -0.307785 1.320105 48 1 0 5.322200 0.627730 -2.402819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433579 0.000000 3 F 8.761825 4.692220 0.000000 4 O 4.662187 4.300947 6.321110 0.000000 5 N 5.109101 3.681803 6.278914 2.953625 0.000000 6 N 2.568529 5.363346 8.773630 3.196469 4.846032 7 N 5.977342 4.829424 6.673815 2.818025 1.361169 8 N 7.181301 5.075020 6.561958 4.820715 2.193248 9 N 9.364311 12.905822 15.919070 9.658780 11.150066 10 C 3.885087 2.915576 5.697968 1.418595 2.504196 11 C 2.844246 3.116842 6.392309 2.409462 3.873959 12 C 3.699536 2.997453 6.427313 2.421278 1.459651 13 C 5.033615 2.384279 4.154408 2.431965 2.966057 14 C 3.930477 4.116168 6.404452 2.842619 5.073640 15 C 1.762760 4.165755 7.869149 3.064618 4.335738 16 C 5.234717 1.365125 3.600272 3.752565 3.539700 17 C 6.281228 3.627656 3.624669 2.756574 3.710826 18 C 2.548904 6.285106 10.031848 4.476932 5.700381 19 C 6.533957 2.338289 2.354099 4.884442 4.587734 20 C 7.419389 4.120201 2.364978 4.146964 4.721197 21 C 5.984300 3.899154 6.214522 4.230169 1.345473 22 C 1.721872 6.019859 10.185196 5.207492 5.909888 23 C 7.496668 3.592978 1.356626 5.003248 5.063001 24 C 3.993368 7.673845 11.210225 5.285669 6.661543 25 C 7.111971 5.482016 6.797394 4.065023 2.101648 26 C 4.713220 8.754330 12.506820 6.656474 7.795348 27 C 4.998310 8.125326 11.186785 5.017882 6.745927 28 C 6.089633 10.038173 13.629126 7.588667 8.819365 29 C 6.315267 9.493335 12.423895 6.195029 7.903867 30 C 6.786240 10.378081 13.598917 7.396440 8.874465 31 C 8.210036 11.771486 14.869858 8.623838 10.113254 32 H 2.762436 2.360574 6.091283 3.317985 4.149968 33 H 3.302028 3.915166 7.480608 2.614499 2.075126 34 H 3.434678 2.342096 6.383856 3.368938 2.063173 35 H 4.417737 4.979141 6.958278 2.563850 5.243532 36 H 4.789022 3.923328 5.470812 3.132550 5.233378 37 H 3.820011 4.615971 7.087311 3.869764 5.978305 38 H 5.248224 4.654659 6.457559 0.974507 2.465718 39 H 6.509073 4.509314 4.501135 2.339720 3.896803 40 H 6.925910 2.568758 2.614839 5.856007 5.289580 41 H 8.374813 5.202197 2.606459 4.760816 5.509169 42 H 5.889385 3.516171 6.211945 4.898886 2.134616 43 H 2.451365 6.820741 11.135519 6.250271 6.729605 44 H 8.045725 6.488107 7.324410 4.667016 3.141830 45 H 4.439307 8.713515 12.722698 7.144150 8.038068 46 H 4.941194 7.526985 10.283890 4.095634 6.093808 47 H 6.781724 10.884541 14.611438 8.624015 9.723051 48 H 7.138294 9.979610 12.561934 6.348096 8.207258 6 7 8 9 10 6 N 0.000000 7 N 5.139591 0.000000 8 N 6.995380 2.254450 0.000000 9 N 7.631171 10.764082 12.726971 0.000000 10 C 3.273851 3.029516 4.543695 10.461790 0.000000 11 C 2.508665 4.506217 5.993159 10.085205 1.572409 12 C 3.610645 2.450784 3.621894 10.485840 1.553811 13 C 4.719389 3.511814 4.498934 11.922688 1.543663 14 C 3.049074 5.454695 7.099318 10.149204 2.574710 15 C 1.297224 4.931227 6.526347 8.889199 2.581054 16 C 5.558448 4.405310 4.799767 13.003950 2.587323 17 C 5.559942 3.806139 4.834028 12.350642 2.560154 18 C 1.382978 6.041360 7.784450 6.869501 4.489369 19 C 6.889134 5.342693 5.381940 14.309691 3.880057 20 C 6.891881 4.845777 5.409205 13.709285 3.857652 21 C 6.088637 2.205963 1.326010 12.323554 3.634931 22 C 2.316291 6.517663 7.963038 7.771366 4.852716 23 C 7.437464 5.497460 5.640868 14.603239 4.341344 24 C 2.465866 6.763070 8.635704 5.395669 5.609584 25 C 6.444370 1.323930 1.357993 11.786808 4.185950 26 C 3.753725 7.948098 9.705942 4.829485 6.898220 27 C 2.855608 6.573844 8.629687 4.831246 5.685428 28 C 4.893891 8.813317 10.636758 3.506966 8.006146 29 C 4.241953 7.592202 9.661299 3.507355 6.984296 30 C 5.096841 8.660346 10.622630 2.585151 8.050848 31 C 6.492012 9.794086 11.761497 1.156909 9.371300 32 H 3.327823 5.027853 6.163415 10.956451 2.149732 33 H 2.982401 2.740254 4.157383 9.505045 2.165024 34 H 4.086153 3.318665 3.925917 11.151809 2.198238 35 H 2.845480 5.364257 7.245471 9.395105 2.859912 36 H 4.090796 5.602465 7.080873 11.129741 2.792682 37 H 3.258492 6.449684 8.050189 10.161765 3.517903 38 H 3.832935 1.970276 4.098533 9.809830 1.956746 39 H 5.353103 3.643461 5.047059 11.680600 2.728005 40 H 7.611209 6.174425 5.938767 15.132229 4.740176 41 H 7.634851 5.415919 5.993642 14.135263 4.723781 42 H 6.437817 3.234881 2.151503 12.924987 4.033522 43 H 3.358602 7.370752 8.694440 7.736258 5.867788 44 H 7.150308 2.103939 2.153258 11.950848 5.026301 45 H 4.110536 8.355664 9.955827 5.627518 7.181418 46 H 2.487206 5.831943 7.976040 5.643860 4.913949 47 H 5.855058 9.760966 11.506201 3.491906 8.980155 48 H 4.870318 7.727849 9.860893 3.492725 7.312273 11 12 13 14 15 11 C 0.000000 12 C 2.562934 0.000000 13 C 2.541943 2.549620 0.000000 14 C 1.539061 3.931256 3.094343 0.000000 15 C 1.512267 2.929110 3.900407 2.501742 0.000000 16 C 3.175184 3.132194 1.395536 3.838027 4.510860 17 C 3.588309 3.660026 1.399113 3.655113 4.951591 18 C 3.694403 4.489527 5.962099 4.306390 2.230575 19 C 4.453932 4.437110 2.456065 4.854402 5.846769 20 C 4.762050 4.831075 2.446533 4.704627 6.201556 21 C 4.948458 2.545025 3.689186 6.182137 5.466841 22 C 3.929593 4.617749 6.230866 4.777407 2.449397 23 C 5.082934 5.114333 2.797794 5.191139 6.548355 24 C 4.965410 5.618165 7.113334 5.365669 3.597406 25 C 5.704231 3.500661 4.342009 6.657077 6.189496 26 C 6.192198 6.761980 8.406480 6.632383 4.742371 27 C 5.261475 5.873582 7.149696 5.434993 4.145502 28 C 7.389831 7.894943 9.522450 7.715998 5.993632 29 C 6.626670 7.146442 8.429226 6.710261 5.532282 30 C 7.584243 8.070349 9.540111 7.756985 6.331739 31 C 8.960014 9.393653 10.844892 9.065476 7.742379 32 H 1.091337 2.839508 2.643087 2.146581 2.104121 33 H 2.800876 1.090241 3.482645 4.163574 2.588251 34 H 2.789364 1.087672 2.843393 4.266545 3.149022 35 H 2.178152 4.219246 3.568620 1.089151 2.775515 36 H 2.179250 4.270831 2.725792 1.091427 3.454702 37 H 2.166213 4.721776 4.032340 1.091967 2.718084 38 H 3.239532 2.426405 2.775975 3.809231 3.776530 39 H 3.786232 3.894707 2.135288 3.678657 4.993226 40 H 5.160835 5.120528 3.429815 5.625208 6.480210 41 H 5.642448 5.733966 3.428589 5.408461 7.057893 42 H 5.135808 2.883610 3.975228 6.452182 5.651269 43 H 4.960371 5.492279 7.226878 5.814025 3.506718 44 H 6.556234 4.483679 5.150777 7.382406 7.027741 45 H 6.371004 6.936250 8.661633 6.926329 4.868245 46 H 4.623875 5.276790 6.317812 4.696148 3.749772 47 H 8.322608 8.795188 10.499747 8.681786 6.884902 48 H 7.092035 7.574376 8.685205 7.046519 6.162163 16 17 18 19 20 16 C 0.000000 17 C 2.368566 0.000000 18 C 6.682759 6.886655 0.000000 19 C 1.385133 2.784765 8.040062 0.000000 20 C 2.755591 1.393026 8.216951 2.425340 0.000000 21 C 3.852027 4.371480 6.859654 4.630005 5.076577 22 C 6.684112 7.344736 1.372788 8.031361 8.604366 23 C 2.362248 2.383482 8.694282 1.384659 1.383793 24 C 7.970196 7.886723 1.473947 9.321732 9.252174 25 C 5.021600 4.471051 7.293515 5.721839 5.230052 26 C 9.178196 9.244166 2.513240 10.541869 10.604772 27 C 8.193494 7.694795 2.492540 9.500348 9.066657 28 C 10.384797 10.255122 3.785381 11.743175 11.630418 29 C 9.522618 8.877716 3.772668 10.814544 10.241282 30 C 10.547340 10.098459 4.284366 11.875119 11.473071 31 C 11.897772 11.325074 5.712597 13.213031 12.692053 32 H 2.753938 3.863269 4.311031 3.980430 4.830117 33 H 4.159871 4.513931 3.662889 5.495058 5.774029 34 H 2.919953 4.137572 4.817749 4.196879 5.137025 35 H 4.573453 3.869901 4.148034 5.588722 5.013143 36 H 3.373403 3.036745 5.373956 4.152937 3.871709 37 H 4.548976 4.656107 4.299211 5.507773 5.596616 38 H 4.067553 2.949348 4.990251 5.130765 4.274169 39 H 3.350693 1.081262 6.701709 3.865990 2.141564 40 H 2.152903 3.866421 8.679604 1.081717 3.410051 41 H 3.837756 2.163880 8.988219 3.400246 1.082219 42 H 3.764706 4.837366 7.131784 4.467129 5.418445 43 H 7.595430 8.379229 2.217172 8.930371 9.624418 44 H 5.916929 5.043922 7.997883 6.520750 5.717251 45 H 9.288439 9.620475 2.743296 10.651459 10.953109 46 H 7.447526 6.748038 2.687214 8.711643 8.109812 47 H 11.307693 11.278943 4.656320 12.673395 12.651965 48 H 9.870011 8.970553 4.638018 11.111162 10.304549 21 22 23 24 25 21 C 0.000000 22 C 6.903192 0.000000 23 C 5.164383 8.874731 0.000000 24 C 7.856967 2.540311 9.866894 0.000000 25 C 2.101263 7.698400 5.785626 7.989357 0.000000 26 C 8.914390 3.026716 11.163489 1.405449 9.121651 27 C 8.015222 3.782513 9.856931 1.404435 7.791030 28 C 9.954667 4.410508 12.284291 2.429691 9.949275 29 C 9.155773 4.963467 11.105487 2.429767 8.740642 30 C 10.070878 5.223756 12.265705 2.810519 9.781838 31 C 11.297799 6.627700 13.545936 4.238761 10.859187 32 H 5.001154 4.212044 4.846144 5.696489 6.107987 33 H 3.200219 3.860470 6.152958 4.695495 3.873750 34 H 2.651549 4.634186 5.129150 6.085469 4.152841 35 H 6.462619 4.913088 5.740670 4.959035 6.607736 36 H 6.222860 5.796247 4.333489 6.434768 6.691761 37 H 7.056363 4.632804 5.944617 5.363484 7.666355 38 H 3.713693 5.718936 5.175960 5.692606 3.195325 39 H 4.739825 7.349848 3.364309 7.535581 4.394242 40 H 5.143279 8.520032 2.160972 10.023751 6.467176 41 H 5.854599 9.478383 2.144554 9.929870 5.695400 42 H 1.078940 6.970571 5.232061 8.243731 3.157831 43 H 7.632019 1.078157 9.838156 2.947254 8.495329 44 H 3.144121 8.515532 6.401973 8.553098 1.079282 45 H 9.073331 2.728739 11.389599 2.164717 9.507323 46 H 7.406799 4.056028 8.968922 2.149350 7.071782 47 H 10.810279 5.065300 13.265729 3.409763 10.866657 48 H 9.473765 5.903332 11.272786 3.409928 8.830938 26 27 28 29 30 26 C 0.000000 27 C 2.414513 0.000000 28 C 1.385682 2.789805 0.000000 29 C 2.789315 1.387306 2.426693 0.000000 30 C 2.415132 2.415432 1.404313 1.402715 0.000000 31 C 3.720818 3.722028 2.454703 2.454389 1.428242 32 H 6.810581 6.167475 8.084003 7.548699 8.414591 33 H 5.790177 4.997790 6.894483 6.242054 7.096471 34 H 7.119288 6.546659 8.341341 7.857431 8.675171 35 H 6.288573 4.772598 7.238301 5.962387 7.105014 36 H 7.716800 6.434765 8.787754 7.681515 8.779582 37 H 6.507971 5.585059 7.613597 6.838207 7.764777 38 H 7.027848 5.351097 7.891780 6.437178 7.640763 39 H 8.925195 7.164342 9.830192 8.257032 9.539173 40 H 11.182835 10.311491 12.431945 11.651824 12.654674 41 H 11.308998 9.615977 12.264546 10.716348 12.001456 42 H 9.231682 8.563091 10.351115 9.758227 10.598001 43 H 2.917840 4.322275 4.252037 5.320705 5.298765 44 H 9.683996 8.205750 10.400820 9.034730 10.108416 45 H 1.082631 3.402899 2.127959 3.871810 3.388326 46 H 3.393677 1.081537 3.871329 2.142504 3.396203 47 H 2.144784 3.872534 1.082734 3.408192 2.159063 48 H 3.872164 2.146437 3.408346 1.082850 2.157382 31 32 33 34 35 31 C 0.000000 32 H 9.816083 0.000000 33 H 8.414175 3.263232 0.000000 34 H 10.036670 2.641947 1.772337 0.000000 35 H 8.348875 3.059056 4.287568 4.779867 0.000000 36 H 10.063675 2.490660 4.735284 4.560532 1.773344 37 H 9.076242 2.466439 4.859981 4.902811 1.771052 38 H 8.811319 4.055924 2.609740 3.476762 3.513831 39 H 10.697943 4.327623 4.558689 4.598184 3.577710 40 H 14.018611 4.504729 6.170389 4.678175 6.454726 41 H 13.160229 5.805499 6.624756 6.132803 5.569634 42 H 11.870378 4.961685 3.587266 2.553797 6.889251 43 H 6.631688 5.141049 4.700051 5.410994 5.967206 44 H 11.089630 7.042998 4.767683 5.204015 7.214313 45 H 4.580709 6.833654 5.986756 7.132296 6.742735 46 H 4.594206 5.618797 4.513908 6.051575 3.931223 47 H 2.677933 8.953262 7.778845 9.174727 8.250916 48 H 2.677572 8.082227 6.729973 8.381903 6.182095 36 37 38 39 40 36 H 0.000000 37 H 1.768444 0.000000 38 H 4.026991 4.838662 0.000000 39 H 3.199500 4.736662 2.462180 0.000000 40 H 4.950297 6.148018 6.106908 4.947642 0.000000 41 H 4.538426 6.300982 4.816457 2.486881 4.298196 42 H 6.474614 7.226685 4.537961 5.384892 4.766732 43 H 6.826100 5.590086 6.712672 8.407441 9.349633 44 H 7.391470 8.422507 3.725590 4.805137 7.300670 45 H 8.011434 6.708542 7.544851 9.413420 11.202924 46 H 5.626777 4.995258 4.444475 6.157993 9.577260 47 H 9.763223 8.517513 8.919154 10.882192 13.322749 48 H 7.938644 7.258978 6.524745 8.243400 12.007012 41 42 43 44 45 41 H 0.000000 42 H 6.286131 0.000000 43 H 10.518317 7.627339 0.000000 44 H 6.002777 4.171549 9.313253 0.000000 45 H 11.727805 9.268705 2.257825 10.151259 0.000000 46 H 8.610707 8.020598 4.801073 7.460878 4.298015 47 H 13.308615 11.158653 4.696367 11.325415 2.447907 48 H 10.677836 10.165493 6.340132 9.007604 4.954637 46 47 48 46 H 0.000000 47 H 4.954058 0.000000 48 H 2.470699 4.303743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2703757 0.0616799 0.0586606 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 3073.5900653092 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.98D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-12418.chk" B after Tr= -0.000157 -0.000188 0.000437 Rot= 1.000000 -0.000008 -0.000013 0.000020 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 997. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2027 1662. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 997. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1639 722. Error on total polarization charges = 0.02052 SCF Done: E(RB3LYP) = -1795.82344070 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011413 0.000030532 0.000016413 2 9 -0.000034786 -0.000003185 0.000006815 3 9 0.000078143 0.000015671 0.000016904 4 8 0.000118121 -0.000004500 0.000039044 5 7 -0.000080858 -0.000070786 -0.000129748 6 7 -0.000071979 0.000031291 0.000014620 7 7 0.000075772 0.000047984 0.000041587 8 7 0.000046454 -0.000063349 0.000014040 9 7 0.000005830 0.000018303 0.000008564 10 6 -0.000030347 0.000068052 -0.000033218 11 6 0.000019582 -0.000095818 0.000015820 12 6 0.000050758 0.000034135 0.000055779 13 6 -0.000038590 -0.000035247 -0.000021329 14 6 0.000003418 -0.000030842 -0.000047970 15 6 -0.000005974 -0.000031689 0.000007232 16 6 -0.000081068 -0.000010953 0.000008071 17 6 -0.000049952 0.000005365 -0.000033426 18 6 -0.000017903 -0.000019800 0.000036341 19 6 0.000091623 -0.000000129 0.000073836 20 6 0.000037809 0.000004976 0.000016032 21 6 -0.000008878 0.000081466 0.000125913 22 6 0.000046881 -0.000013611 -0.000028426 23 6 -0.000110026 -0.000006943 -0.000069413 24 6 0.000045967 -0.000009112 0.000042903 25 6 -0.000055154 -0.000005531 -0.000019677 26 6 0.000029697 0.000004204 0.000028974 27 6 0.000038045 0.000046223 -0.000145403 28 6 -0.000004685 -0.000027305 0.000067019 29 6 -0.000037898 -0.000002004 -0.000018866 30 6 -0.000013083 0.000022566 -0.000022847 31 6 -0.000047795 -0.000040467 -0.000005208 32 1 0.000039309 0.000028971 -0.000022596 33 1 0.000000887 -0.000002941 0.000012469 34 1 -0.000004481 0.000026129 -0.000032719 35 1 -0.000002716 -0.000007219 -0.000000420 36 1 0.000021067 -0.000002272 0.000005182 37 1 -0.000015205 0.000014285 0.000003010 38 1 -0.000036718 0.000018395 -0.000026809 39 1 -0.000010973 0.000004385 0.000014945 40 1 -0.000015843 -0.000003832 0.000000683 41 1 -0.000015205 -0.000000964 -0.000011380 42 1 0.000000538 -0.000002407 -0.000007472 43 1 0.000018850 -0.000010740 -0.000001689 44 1 0.000005925 -0.000014198 -0.000001425 45 1 0.000003707 0.000006719 0.000000765 46 1 0.000032908 0.000002522 0.000012031 47 1 0.000000671 -0.000004945 0.000014788 48 1 -0.000010430 0.000008616 -0.000019741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145403 RMS 0.000040477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148795 RMS 0.000026827 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= -2.36D-06 DEPred=-2.47D-06 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-02 DXNew= 6.1358D-01 4.0636D-02 Trust test= 9.56D-01 RLast= 1.35D-02 DXMaxT set to 3.65D-01 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00249 0.00300 0.00461 0.00644 0.00747 Eigenvalues --- 0.00879 0.01075 0.01201 0.01483 0.01512 Eigenvalues --- 0.01600 0.01645 0.01696 0.01732 0.01753 Eigenvalues --- 0.01939 0.02042 0.02053 0.02113 0.02118 Eigenvalues --- 0.02138 0.02146 0.02154 0.02156 0.02162 Eigenvalues --- 0.02186 0.02195 0.02227 0.02238 0.02279 Eigenvalues --- 0.02284 0.02287 0.02353 0.02455 0.02474 Eigenvalues --- 0.02515 0.02908 0.03542 0.03960 0.04732 Eigenvalues --- 0.04892 0.05148 0.05458 0.05498 0.05632 Eigenvalues --- 0.05854 0.06791 0.07672 0.09431 0.12913 Eigenvalues --- 0.15016 0.15928 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16012 0.16023 0.16042 0.16089 0.16901 Eigenvalues --- 0.17228 0.18678 0.19242 0.21938 0.22222 Eigenvalues --- 0.22612 0.23031 0.23073 0.23639 0.23917 Eigenvalues --- 0.24068 0.24435 0.24669 0.24945 0.24974 Eigenvalues --- 0.25000 0.25000 0.25011 0.25219 0.25448 Eigenvalues --- 0.26187 0.26879 0.27832 0.28442 0.29223 Eigenvalues --- 0.30054 0.30871 0.32036 0.32331 0.34569 Eigenvalues --- 0.34674 0.34760 0.34823 0.35003 0.35181 Eigenvalues --- 0.35331 0.35582 0.35628 0.35637 0.35721 Eigenvalues --- 0.35787 0.35800 0.35865 0.36084 0.36204 Eigenvalues --- 0.36257 0.38002 0.40984 0.41424 0.41924 Eigenvalues --- 0.42219 0.42683 0.43338 0.45015 0.45444 Eigenvalues --- 0.45963 0.46439 0.46781 0.47078 0.47446 Eigenvalues --- 0.47634 0.48075 0.48296 0.48932 0.50715 Eigenvalues --- 0.51134 0.52655 0.53154 0.54039 0.58905 Eigenvalues --- 0.61293 0.65302 1.30055 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.57699304D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.41731 -0.06741 -0.16935 -0.10737 -0.01530 RFO-DIIS coefs: -0.01570 -0.04218 Iteration 1 RMS(Cart)= 0.00241202 RMS(Int)= 0.00000229 Iteration 2 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33113 0.00002 -0.00075 0.00046 -0.00029 3.33084 R2 3.25387 0.00003 -0.00016 0.00025 0.00009 3.25396 R3 2.57971 -0.00000 -0.00028 0.00016 -0.00012 2.57959 R4 2.56365 -0.00008 0.00078 -0.00064 0.00014 2.56379 R5 2.68076 0.00003 0.00046 -0.00021 0.00024 2.68100 R6 1.84155 0.00003 0.00008 -0.00001 0.00008 1.84163 R7 2.57224 -0.00000 0.00014 -0.00008 0.00006 2.57230 R8 2.75834 -0.00001 0.00034 -0.00029 0.00005 2.75839 R9 2.54258 0.00005 -0.00043 0.00036 -0.00007 2.54251 R10 2.45140 -0.00001 0.00028 -0.00021 0.00006 2.45146 R11 2.61345 0.00004 -0.00012 0.00011 -0.00002 2.61343 R12 2.50187 -0.00000 -0.00001 0.00001 -0.00000 2.50186 R13 2.50580 -0.00005 0.00035 -0.00034 0.00001 2.50581 R14 2.56624 0.00001 -0.00005 0.00000 -0.00004 2.56619 R15 2.18624 0.00001 -0.00000 -0.00002 -0.00003 2.18622 R16 2.97142 0.00010 -0.00057 0.00074 0.00018 2.97160 R17 2.93628 0.00005 -0.00017 0.00022 0.00005 2.93632 R18 2.91710 0.00015 -0.00039 0.00079 0.00040 2.91750 R19 2.90840 0.00004 -0.00013 0.00026 0.00013 2.90853 R20 2.85777 0.00001 0.00009 -0.00000 0.00009 2.85786 R21 2.06233 -0.00005 0.00011 -0.00017 -0.00006 2.06227 R22 2.06026 0.00000 -0.00001 0.00003 0.00002 2.06028 R23 2.05540 -0.00004 0.00008 -0.00015 -0.00007 2.05533 R24 2.63718 0.00008 0.00009 0.00016 0.00025 2.63743 R25 2.64394 0.00004 -0.00025 0.00020 -0.00005 2.64389 R26 2.05820 -0.00001 -0.00001 -0.00002 -0.00003 2.05817 R27 2.06250 -0.00002 0.00007 -0.00010 -0.00004 2.06246 R28 2.06352 -0.00002 0.00003 -0.00006 -0.00003 2.06349 R29 2.61752 -0.00005 0.00010 -0.00016 -0.00006 2.61746 R30 2.63244 -0.00002 0.00023 -0.00015 0.00007 2.63251 R31 2.04329 -0.00002 0.00003 -0.00005 -0.00002 2.04327 R32 2.59419 -0.00003 0.00013 -0.00012 0.00001 2.59420 R33 2.78536 0.00005 -0.00008 0.00020 0.00012 2.78548 R34 2.61663 0.00005 -0.00016 0.00020 0.00004 2.61666 R35 2.04415 0.00001 -0.00004 0.00005 0.00001 2.04416 R36 2.61499 -0.00001 -0.00021 0.00008 -0.00013 2.61486 R37 2.04510 0.00002 -0.00007 0.00008 0.00001 2.04511 R38 2.03890 -0.00001 0.00003 -0.00002 0.00001 2.03891 R39 2.03742 0.00001 -0.00002 0.00005 0.00002 2.03745 R40 2.65591 0.00002 0.00003 -0.00001 0.00002 2.65593 R41 2.65400 0.00012 -0.00021 0.00037 0.00016 2.65416 R42 2.03955 -0.00001 0.00004 -0.00004 0.00000 2.03955 R43 2.61856 -0.00005 0.00002 -0.00014 -0.00011 2.61845 R44 2.04588 -0.00000 0.00001 0.00002 0.00003 2.04591 R45 2.62163 -0.00006 0.00013 -0.00020 -0.00006 2.62157 R46 2.04381 -0.00003 0.00005 -0.00012 -0.00007 2.04374 R47 2.65377 0.00007 -0.00006 0.00016 0.00010 2.65387 R48 2.04607 0.00001 -0.00001 0.00005 0.00003 2.04610 R49 2.65075 0.00002 -0.00006 0.00005 -0.00001 2.65074 R50 2.04629 0.00002 -0.00004 0.00009 0.00005 2.04634 R51 2.69899 -0.00005 0.00006 -0.00010 -0.00005 2.69894 A1 1.55883 0.00001 0.00017 -0.00007 0.00010 1.55894 A2 1.88967 0.00001 -0.00053 0.00029 -0.00023 1.88944 A3 2.10493 0.00002 0.00034 -0.00018 0.00016 2.10509 A4 1.90550 0.00003 -0.00002 0.00019 0.00017 1.90567 A5 2.27276 -0.00005 -0.00032 -0.00001 -0.00033 2.27243 A6 1.96559 0.00002 -0.00016 0.00021 0.00005 1.96564 A7 1.79786 -0.00002 0.00011 -0.00019 -0.00008 1.79778 A8 1.79846 0.00003 -0.00001 0.00019 0.00018 1.79864 A9 1.87132 -0.00002 -0.00003 -0.00024 -0.00027 1.87105 A10 1.90255 -0.00001 -0.00015 -0.00038 -0.00054 1.90201 A11 1.92502 0.00002 -0.00009 0.00037 0.00027 1.92529 A12 1.92216 -0.00001 0.00044 -0.00040 0.00004 1.92220 A13 1.90800 0.00001 -0.00003 0.00023 0.00020 1.90820 A14 1.93379 0.00001 -0.00013 0.00040 0.00027 1.93406 A15 1.94917 0.00003 -0.00006 0.00027 0.00021 1.94938 A16 1.98234 -0.00002 0.00013 -0.00026 -0.00013 1.98220 A17 1.85365 -0.00001 0.00016 -0.00012 0.00004 1.85369 A18 1.92237 -0.00001 0.00025 -0.00017 0.00007 1.92244 A19 1.88809 -0.00000 -0.00036 0.00036 -0.00000 1.88809 A20 1.86253 0.00000 -0.00016 -0.00005 -0.00021 1.86232 A21 1.96116 0.00005 -0.00004 0.00007 0.00002 1.96119 A22 1.88609 -0.00000 0.00002 0.00010 0.00012 1.88621 A23 1.87235 -0.00004 -0.00012 -0.00017 -0.00029 1.87206 A24 1.89659 -0.00002 0.00021 -0.00019 0.00002 1.89660 A25 1.94480 0.00000 -0.00001 0.00010 0.00009 1.94489 A26 1.90124 0.00001 -0.00006 0.00009 0.00003 1.90128 A27 2.15154 0.00005 -0.00056 0.00052 -0.00004 2.15150 A28 2.10895 -0.00001 0.00033 -0.00026 0.00007 2.10902 A29 2.02265 -0.00004 0.00023 -0.00026 -0.00003 2.02262 A30 1.93347 0.00001 0.00012 -0.00006 0.00006 1.93353 A31 1.93262 0.00001 -0.00012 0.00015 0.00003 1.93265 A32 1.91410 -0.00002 0.00010 -0.00015 -0.00005 1.91405 A33 1.89941 -0.00001 -0.00010 0.00009 -0.00001 1.89941 A34 1.89512 0.00000 -0.00004 0.00006 0.00002 1.89513 A35 1.88814 -0.00000 0.00004 -0.00009 -0.00005 1.88809 A36 1.97704 -0.00002 0.00009 -0.00013 -0.00003 1.97701 A37 2.10084 0.00006 -0.00012 0.00034 0.00022 2.10106 A38 2.20464 -0.00004 0.00003 -0.00021 -0.00018 2.20446 A39 2.08491 0.00004 -0.00011 0.00024 0.00013 2.08504 A40 2.03272 -0.00005 0.00027 -0.00036 -0.00009 2.03264 A41 2.16555 0.00001 -0.00016 0.00011 -0.00004 2.16551 A42 2.13593 0.00002 -0.00008 0.00014 0.00005 2.13598 A43 2.06413 -0.00001 0.00031 -0.00030 0.00000 2.06413 A44 2.08310 -0.00001 -0.00022 0.00017 -0.00005 2.08304 A45 1.99649 -0.00000 0.00004 -0.00004 -0.00001 1.99649 A46 2.08223 0.00007 -0.00009 0.00029 0.00020 2.08243 A47 2.20445 -0.00007 0.00006 -0.00025 -0.00019 2.20426 A48 2.04288 0.00001 -0.00018 0.00015 -0.00003 2.04285 A49 2.11298 0.00001 0.00000 0.00008 0.00008 2.11306 A50 2.12732 -0.00002 0.00018 -0.00023 -0.00005 2.12727 A51 2.06408 0.00000 -0.00021 0.00014 -0.00008 2.06401 A52 2.11873 0.00001 -0.00012 0.00016 0.00003 2.11877 A53 2.10037 -0.00001 0.00033 -0.00029 0.00004 2.10041 A54 1.92623 -0.00004 0.00004 -0.00024 -0.00021 1.92603 A55 2.14712 0.00002 0.00005 0.00010 0.00015 2.14727 A56 2.20982 0.00002 -0.00009 0.00014 0.00005 2.20987 A57 1.92676 -0.00000 -0.00015 0.00004 -0.00010 1.92666 A58 2.10234 0.00001 0.00001 0.00012 0.00013 2.10246 A59 2.25408 -0.00001 0.00014 -0.00017 -0.00002 2.25406 A60 2.06562 0.00001 -0.00026 0.00016 -0.00010 2.06552 A61 2.08229 0.00000 -0.00014 0.00011 -0.00003 2.08226 A62 2.13527 -0.00001 0.00040 -0.00027 0.00013 2.13540 A63 2.12165 -0.00008 0.00016 -0.00040 -0.00024 2.12141 A64 2.09376 0.00006 -0.00004 0.00022 0.00018 2.09394 A65 2.06777 0.00002 -0.00012 0.00018 0.00006 2.06783 A66 1.99671 0.00000 -0.00012 0.00006 -0.00007 1.99665 A67 2.12704 -0.00001 0.00012 -0.00015 -0.00004 2.12701 A68 2.15942 0.00001 0.00000 0.00010 0.00010 2.15952 A69 2.11242 -0.00001 0.00005 -0.00009 -0.00004 2.11239 A70 2.10087 0.00001 -0.00001 0.00004 0.00004 2.10091 A71 2.06987 0.00000 -0.00005 0.00005 0.00000 2.06987 A72 2.11177 -0.00001 0.00008 -0.00011 -0.00003 2.11174 A73 2.07873 0.00001 0.00010 -0.00003 0.00006 2.07879 A74 2.09269 -0.00000 -0.00017 0.00014 -0.00003 2.09266 A75 2.09283 -0.00002 0.00007 -0.00010 -0.00002 2.09281 A76 2.09722 -0.00000 -0.00004 0.00000 -0.00004 2.09718 A77 2.09312 0.00002 -0.00003 0.00010 0.00006 2.09319 A78 2.09323 -0.00003 0.00006 -0.00012 -0.00006 2.09317 A79 2.09738 0.00001 -0.00007 0.00004 -0.00003 2.09735 A80 2.09257 0.00003 0.00001 0.00007 0.00009 2.09266 A81 2.08833 0.00005 -0.00014 0.00023 0.00009 2.08843 A82 2.09667 -0.00003 0.00011 -0.00014 -0.00004 2.09663 A83 2.09818 -0.00003 0.00004 -0.00009 -0.00006 2.09812 A84 3.14126 -0.00002 0.00009 -0.00095 -0.00085 3.14040 A85 3.14154 -0.00003 0.00021 -0.00162 -0.00141 3.14013 D1 0.00930 -0.00002 0.00016 -0.00097 -0.00081 0.00849 D2 3.11400 -0.00002 0.00038 -0.00088 -0.00050 3.11350 D3 -0.00619 0.00002 -0.00001 0.00069 0.00068 -0.00551 D4 3.13160 0.00001 0.00000 0.00065 0.00065 3.13225 D5 -2.76822 -0.00001 -0.00385 0.00033 -0.00352 -2.77174 D6 -0.68777 -0.00004 -0.00342 -0.00050 -0.00392 -0.69169 D7 1.43905 -0.00002 -0.00374 -0.00001 -0.00375 1.43529 D8 3.13928 -0.00001 0.00073 -0.00002 0.00071 3.13999 D9 -0.00220 -0.00004 0.00002 -0.00103 -0.00102 -0.00322 D10 -1.01087 -0.00001 0.00243 -0.00065 0.00178 -1.00909 D11 1.08151 0.00000 0.00268 -0.00078 0.00190 1.08341 D12 3.12903 -0.00001 0.00256 -0.00071 0.00185 3.13088 D13 2.13058 0.00003 0.00331 0.00061 0.00393 2.13450 D14 -2.06023 0.00004 0.00356 0.00048 0.00404 -2.05619 D15 -0.01271 0.00002 0.00344 0.00055 0.00399 -0.00872 D16 -0.00141 0.00003 0.00007 0.00072 0.00079 -0.00063 D17 -3.13723 0.00002 -0.00043 0.00070 0.00028 -3.13695 D18 3.14031 0.00000 -0.00074 -0.00043 -0.00117 3.13915 D19 0.00450 -0.00002 -0.00123 -0.00044 -0.00168 0.00282 D20 -0.00967 0.00002 -0.00027 0.00097 0.00070 -0.00897 D21 -3.11177 0.00001 -0.00050 0.00086 0.00036 -3.11141 D22 0.00484 -0.00001 0.00026 -0.00043 -0.00016 0.00468 D23 -3.13386 -0.00001 0.00005 -0.00052 -0.00048 -3.13434 D24 0.00517 0.00004 -0.00009 0.00104 0.00095 0.00613 D25 -3.13954 0.00001 -0.00000 0.00041 0.00041 -3.13913 D26 0.00427 -0.00001 -0.00011 -0.00008 -0.00019 0.00408 D27 3.13982 0.00001 0.00040 -0.00006 0.00034 3.14017 D28 -0.00602 -0.00002 0.00013 -0.00063 -0.00050 -0.00653 D29 3.13876 0.00000 0.00004 0.00001 0.00005 3.13881 D30 -0.91639 -0.00002 -0.00058 0.00002 -0.00056 -0.91695 D31 1.27050 -0.00002 -0.00020 -0.00020 -0.00040 1.27010 D32 -2.97102 -0.00003 -0.00022 -0.00048 -0.00070 -2.97172 D33 -2.98418 0.00001 -0.00063 0.00085 0.00022 -2.98396 D34 -0.79729 0.00001 -0.00024 0.00063 0.00039 -0.79690 D35 1.24437 0.00000 -0.00026 0.00034 0.00009 1.24446 D36 1.17047 0.00000 -0.00073 0.00045 -0.00028 1.17019 D37 -2.92582 0.00000 -0.00034 0.00023 -0.00011 -2.92594 D38 -0.88416 -0.00001 -0.00036 -0.00005 -0.00041 -0.88458 D39 1.14105 0.00004 0.00043 0.00059 0.00102 1.14207 D40 -0.94522 0.00002 0.00029 0.00055 0.00084 -0.94438 D41 -3.04020 0.00002 0.00023 0.00050 0.00073 -3.03947 D42 -3.09362 -0.00000 0.00056 -0.00017 0.00039 -3.09323 D43 1.10329 -0.00002 0.00042 -0.00021 0.00022 1.10351 D44 -0.99168 -0.00002 0.00036 -0.00026 0.00011 -0.99158 D45 -0.98045 0.00001 0.00073 0.00013 0.00086 -0.97959 D46 -3.06672 -0.00001 0.00059 0.00009 0.00068 -3.06604 D47 1.12149 -0.00001 0.00053 0.00004 0.00057 1.12206 D48 -3.10306 0.00000 0.00004 0.00036 0.00040 -3.10265 D49 0.04936 -0.00001 0.00028 -0.00026 0.00002 0.04938 D50 1.12670 0.00001 0.00015 0.00030 0.00045 1.12715 D51 -2.00407 0.00000 0.00039 -0.00032 0.00007 -2.00400 D52 -0.99482 0.00001 -0.00030 0.00039 0.00009 -0.99473 D53 2.15759 0.00000 -0.00006 -0.00023 -0.00029 2.15730 D54 1.12819 -0.00000 0.00010 0.00054 0.00064 1.12883 D55 -0.98094 -0.00001 0.00022 0.00036 0.00059 -0.98035 D56 -3.06338 -0.00000 0.00019 0.00048 0.00067 -3.06271 D57 -1.09154 0.00001 -0.00021 0.00081 0.00060 -1.09094 D58 3.08252 0.00000 -0.00009 0.00063 0.00054 3.08307 D59 1.00008 0.00001 -0.00013 0.00075 0.00062 1.00070 D60 -3.12117 0.00001 0.00004 0.00077 0.00081 -3.12037 D61 1.05289 -0.00000 0.00016 0.00059 0.00076 1.05364 D62 -1.02956 0.00001 0.00013 0.00071 0.00084 -1.02872 D63 1.92202 -0.00002 -0.00106 -0.00021 -0.00127 1.92075 D64 -1.26163 -0.00001 -0.00081 -0.00011 -0.00091 -1.26254 D65 -2.16003 0.00000 -0.00084 -0.00019 -0.00103 -2.16106 D66 0.93951 0.00001 -0.00059 -0.00009 -0.00068 0.93884 D67 -0.11445 -0.00000 -0.00123 0.00011 -0.00112 -0.11557 D68 2.98509 0.00001 -0.00097 0.00021 -0.00076 2.98433 D69 0.00767 0.00000 -0.00013 -0.00004 -0.00017 0.00749 D70 -3.13472 -0.00000 -0.00008 -0.00008 -0.00016 -3.13488 D71 3.13894 0.00001 -0.00036 0.00055 0.00019 3.13913 D72 -0.00346 0.00001 -0.00031 0.00052 0.00020 -0.00325 D73 3.13478 0.00000 0.00005 0.00003 0.00008 3.13485 D74 0.00245 0.00000 0.00012 -0.00004 0.00007 0.00252 D75 0.00324 -0.00001 0.00028 -0.00056 -0.00028 0.00296 D76 -3.12909 -0.00001 0.00034 -0.00063 -0.00028 -3.12937 D77 -3.14074 -0.00000 0.00019 -0.00022 -0.00003 -3.14077 D78 0.00136 -0.00000 0.00008 -0.00009 -0.00001 0.00135 D79 0.00163 -0.00000 0.00014 -0.00018 -0.00004 0.00159 D80 -3.13945 0.00000 0.00003 -0.00006 -0.00003 -3.13948 D81 -0.00128 0.00000 -0.00009 0.00027 0.00018 -0.00110 D82 -3.14045 0.00000 -0.00009 0.00016 0.00008 -3.14038 D83 3.13094 0.00000 -0.00015 0.00034 0.00019 3.13114 D84 -0.00823 0.00000 -0.00015 0.00023 0.00008 -0.00814 D85 0.00231 -0.00001 -0.00014 -0.00032 -0.00045 0.00186 D86 -3.13505 -0.00001 -0.00015 -0.00028 -0.00043 -3.13547 D87 3.14078 -0.00001 0.00010 -0.00021 -0.00012 3.14066 D88 0.00342 -0.00000 0.00008 -0.00017 -0.00009 0.00333 D89 -3.02900 -0.00002 -0.00157 -0.00093 -0.00250 -3.03151 D90 0.11370 -0.00002 -0.00157 -0.00082 -0.00239 0.11131 D91 0.11585 -0.00002 -0.00181 -0.00104 -0.00286 0.11300 D92 -3.02463 -0.00002 -0.00181 -0.00093 -0.00274 -3.02737 D93 -3.14145 0.00000 0.00006 0.00003 0.00009 -3.14137 D94 0.00059 -0.00000 0.00008 -0.00014 -0.00006 0.00053 D95 -0.00038 -0.00000 0.00017 -0.00010 0.00007 -0.00031 D96 -3.14151 -0.00000 0.00019 -0.00027 -0.00008 3.14159 D97 3.14131 -0.00000 -0.00008 -0.00007 -0.00016 3.14115 D98 -0.00075 0.00000 -0.00010 0.00010 -0.00000 -0.00075 D99 -0.00268 -0.00000 -0.00008 0.00003 -0.00005 -0.00273 D100 3.13845 0.00000 -0.00010 0.00021 0.00010 3.13855 D101 -3.13586 -0.00000 -0.00008 0.00001 -0.00007 -3.13592 D102 0.01303 -0.00000 -0.00016 -0.00006 -0.00022 0.01281 D103 0.00464 -0.00000 -0.00008 -0.00009 -0.00018 0.00446 D104 -3.12966 -0.00000 -0.00016 -0.00017 -0.00033 -3.12999 D105 3.13686 0.00000 0.00007 -0.00002 0.00006 3.13692 D106 -0.00331 0.00000 0.00009 -0.00009 0.00000 -0.00331 D107 -0.00365 0.00000 0.00008 0.00009 0.00017 -0.00348 D108 3.13936 0.00000 0.00010 0.00001 0.00011 3.13947 D109 -0.00257 0.00000 0.00003 0.00005 0.00008 -0.00249 D110 -3.14026 -0.00000 -0.00002 -0.00001 -0.00003 -3.14029 D111 3.13186 0.00000 0.00011 0.00012 0.00023 3.13209 D112 -0.00584 0.00000 0.00006 0.00006 0.00012 -0.00572 D113 0.00060 -0.00000 -0.00002 -0.00004 -0.00006 0.00054 D114 -3.13989 0.00000 -0.00004 0.00002 -0.00003 -3.13992 D115 3.14077 0.00000 -0.00004 0.00004 -0.00000 3.14077 D116 0.00028 0.00000 -0.00007 0.00009 0.00003 0.00031 D117 -0.00058 0.00000 0.00002 0.00001 0.00003 -0.00055 D118 -3.14152 -0.00000 -0.00000 -0.00002 -0.00003 -3.14155 D119 3.13712 0.00000 0.00008 0.00007 0.00014 3.13727 D120 -0.00381 0.00000 0.00005 0.00003 0.00008 -0.00373 D121 0.00155 -0.00000 -0.00003 -0.00001 -0.00005 0.00151 D122 -3.14069 0.00000 -0.00000 0.00002 0.00002 -3.14067 D123 -3.14114 -0.00000 -0.00001 -0.00007 -0.00007 -3.14121 D124 -0.00020 -0.00000 0.00002 -0.00003 -0.00001 -0.00021 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.012954 0.001800 NO RMS Displacement 0.002411 0.001200 NO Predicted change in Energy=-7.854532D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747843 -1.701034 2.556637 2 9 0 -3.577110 -1.136544 1.756288 3 9 0 -7.063303 -1.206078 -1.383352 4 8 0 -0.922145 0.292571 -1.311480 5 7 0 -2.137123 2.082637 0.699537 6 7 0 1.561040 -1.013029 0.219548 7 7 0 -1.823272 2.805550 -0.410313 8 7 0 -3.450264 3.838081 0.759742 9 7 0 8.712643 0.923708 -1.609561 10 6 0 -1.588547 -0.204003 -0.161655 11 6 0 -0.888279 -1.555075 0.234567 12 6 0 -1.447278 0.829484 0.990019 13 6 0 -3.075521 -0.472717 -0.478272 14 6 0 -0.809970 -2.526052 -0.957065 15 6 0 0.482371 -1.369235 0.846021 16 6 0 -3.991627 -0.923568 0.473241 17 6 0 -3.579606 -0.282484 -1.769456 18 6 0 2.667030 -0.966803 1.048555 19 6 0 -5.326799 -1.177189 0.205853 20 6 0 -4.913241 -0.522529 -2.092597 21 6 0 -3.108800 2.717107 1.380339 22 6 0 2.411957 -1.307966 2.353585 23 6 0 -5.760113 -0.966114 -1.092232 24 6 0 3.971768 -0.569327 0.489644 25 6 0 -2.640356 3.844181 -0.330258 26 6 0 5.149156 -0.631491 1.254630 27 6 0 4.057863 -0.114135 -0.836276 28 6 0 6.369071 -0.248837 0.720467 29 6 0 5.273918 0.270497 -1.381984 30 6 0 6.440705 0.206790 -0.606002 31 6 0 7.695675 0.602333 -1.161341 32 1 0 -1.515687 -2.009371 1.003283 33 1 0 -0.389284 1.050942 1.132327 34 1 0 -1.855743 0.444670 1.921695 35 1 0 -0.173842 -2.122200 -1.743486 36 1 0 -1.803235 -2.713254 -1.368831 37 1 0 -0.392618 -3.479678 -0.627262 38 1 0 -1.093523 1.249888 -1.374068 39 1 0 -2.900161 0.055206 -2.539795 40 1 0 -5.995484 -1.524147 0.982129 41 1 0 -5.285993 -0.371060 -3.097247 42 1 0 -3.524134 2.339452 2.301748 43 1 0 3.089102 -1.347326 3.191664 44 1 0 -2.646039 4.623610 -1.076790 45 1 0 5.119836 -0.987823 2.276538 46 1 0 3.158440 -0.064098 -1.434755 47 1 0 7.267588 -0.303602 1.322147 48 1 0 5.324692 0.620875 -2.405351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434459 0.000000 3 F 8.762562 4.692091 0.000000 4 O 4.661078 4.301442 6.321783 0.000000 5 N 5.107644 3.681496 6.278640 2.953760 0.000000 6 N 2.568390 5.364458 8.774158 3.196066 4.846643 7 N 5.976849 4.828064 6.670673 2.817658 1.361202 8 N 7.178770 5.075045 6.564331 4.822032 2.193068 9 N 9.364001 12.907812 15.920667 9.660038 11.153138 10 C 3.884447 2.915908 5.698215 1.418723 2.504259 11 C 2.844329 3.117790 6.392995 2.409399 3.874114 12 C 3.698158 2.998102 6.427763 2.420938 1.459678 13 C 5.033642 2.384432 4.154442 2.432474 2.966085 14 C 3.931099 4.117047 6.405328 2.843031 5.074020 15 C 1.762604 4.166787 7.869811 3.064159 4.335739 16 C 5.235224 1.365061 3.600270 3.753124 3.539444 17 C 6.281256 3.627712 3.624673 2.757268 3.710860 18 C 2.548860 6.286412 10.032488 4.476378 5.700947 19 C 6.534667 2.338143 2.354114 4.885025 4.587398 20 C 7.419712 4.120215 2.364960 4.147696 4.721200 21 C 5.981417 3.900163 6.218316 4.231516 1.345437 22 C 1.721920 6.021219 10.186051 5.206789 5.909840 23 C 7.497189 3.592856 1.356701 5.003828 5.062743 24 C 3.993359 7.675394 11.210993 5.285574 6.662997 25 C 7.110799 5.480766 6.795335 4.065585 2.101608 26 C 4.712823 8.755253 12.507328 6.655787 7.795158 27 C 4.998634 8.127701 11.188028 5.019134 6.749992 28 C 6.089220 10.039296 13.629785 7.588396 8.819952 29 C 6.315459 9.495746 12.425268 6.196503 7.908231 30 C 6.786070 10.379863 13.599952 7.397067 8.877070 31 C 8.209825 11.773357 14.871015 8.624692 10.116229 32 H 2.762526 2.361844 6.092401 3.318035 4.150058 33 H 3.300771 3.916204 7.480997 2.613668 2.075246 34 H 3.433054 2.343224 6.384903 3.368703 2.062955 35 H 4.417912 4.980178 6.959430 2.564704 5.244378 36 H 4.789769 3.924158 5.471755 3.132825 5.233565 37 H 3.821183 4.616554 7.087945 3.870195 5.978549 38 H 5.248715 4.654287 6.455241 0.974548 2.466254 39 H 6.508911 4.509418 4.501106 2.340437 3.896918 40 H 6.926963 2.568675 2.614748 5.856610 5.289206 41 H 8.375107 5.202216 2.606439 4.761569 5.509226 42 H 5.885600 3.518931 6.219040 4.900560 2.134674 43 H 2.451502 6.822251 11.136519 6.249613 6.729694 44 H 8.044958 6.486339 7.320619 4.667418 3.141794 45 H 4.438632 8.713762 12.722866 7.142746 8.036052 46 H 4.941836 7.529975 10.285465 4.097997 6.099727 47 H 6.781139 10.885299 14.611934 8.623406 9.722673 48 H 7.138636 9.982476 12.563624 6.350378 8.213146 6 7 8 9 10 6 N 0.000000 7 N 5.141190 0.000000 8 N 6.995587 2.254385 0.000000 9 N 7.631646 10.769635 12.729630 0.000000 10 C 3.274100 3.028917 4.544602 10.463397 0.000000 11 C 2.508625 4.506121 5.993806 10.085776 1.572501 12 C 3.610881 2.450946 3.621689 10.487645 1.553836 13 C 4.719808 3.509954 4.500676 11.924372 1.543874 14 C 3.048826 5.454511 7.100758 10.149225 2.575028 15 C 1.297257 4.931854 6.526040 8.889592 2.581061 16 C 5.559179 4.403265 4.800880 13.005728 2.587597 17 C 5.560222 3.803674 4.836593 12.352322 2.560371 18 C 1.382970 6.043323 7.784061 6.869429 4.489588 19 C 6.889808 5.340090 5.383410 14.311374 3.880294 20 C 6.892235 4.842943 5.412121 13.710932 3.857925 21 C 6.088412 2.206091 1.326017 12.324866 3.636180 22 C 2.316282 6.518996 7.961644 7.770813 4.852751 23 C 7.437892 5.494468 5.643181 14.604785 4.341515 24 C 2.466056 6.766255 8.636247 5.395527 5.610236 25 C 6.445658 1.323930 1.357971 11.792217 4.185992 26 C 3.753871 7.949845 9.704227 4.829149 6.898206 27 C 2.856029 6.579800 8.633612 4.831363 5.687279 28 C 4.894086 8.816033 10.635967 3.506597 8.006487 29 C 4.242382 7.598733 9.665712 3.507608 6.986256 30 C 5.097119 8.665169 10.624631 2.585113 8.052023 31 C 6.492303 9.799417 11.764038 1.156895 9.372637 32 H 3.327640 5.027556 6.163976 10.956672 2.149823 33 H 2.982768 2.741297 4.156509 9.506798 2.165065 34 H 4.086147 3.318594 3.925286 11.153028 2.198299 35 H 2.844921 5.364764 7.247486 9.394951 2.860605 36 H 4.090484 5.601460 7.082621 11.129652 2.792795 37 H 3.258561 6.449645 8.051247 10.161718 3.518107 38 H 3.834984 1.970138 4.099527 9.814415 1.956730 39 H 5.353261 3.641260 5.049722 11.682331 2.728199 40 H 7.612084 6.171913 5.939788 15.133997 4.740476 41 H 7.635123 5.413031 5.996927 14.136883 4.724057 42 H 6.436900 3.235035 2.151541 12.924449 4.035346 43 H 3.358602 7.372383 8.692871 7.735217 5.867907 44 H 7.152042 2.103920 2.153295 11.957959 5.026093 45 H 4.110581 8.355573 9.951716 5.627075 7.180638 46 H 2.487745 5.839677 7.982343 5.644067 4.916731 47 H 5.855229 9.762785 11.504007 3.491330 8.980128 48 H 4.870812 7.736044 9.867526 3.493309 7.314879 11 12 13 14 15 11 C 0.000000 12 C 2.563066 0.000000 13 C 2.542375 2.550055 0.000000 14 C 1.539128 3.931529 3.094859 0.000000 15 C 1.512314 2.928933 3.900781 2.501897 0.000000 16 C 3.175931 3.132724 1.395669 3.838837 4.511567 17 C 3.588710 3.660328 1.399088 3.655743 4.951909 18 C 3.694436 4.489723 5.962568 4.306193 2.230629 19 C 4.454670 4.437604 2.456126 4.855260 5.847491 20 C 4.762580 4.831496 2.446577 4.705355 6.202017 21 C 4.949247 2.544823 3.691953 6.183752 5.466278 22 C 3.929740 4.617543 6.231330 4.777546 2.449450 23 C 5.083507 5.114732 2.797752 5.191877 6.548888 24 C 4.965563 5.618996 7.114104 5.365329 3.597603 25 C 5.704451 3.500709 4.341300 6.657557 6.189892 26 C 6.192266 6.761465 8.406752 6.632657 4.742374 27 C 5.261875 5.876424 7.151358 5.433943 4.146027 28 C 7.389958 7.894983 9.522995 7.716117 5.993688 29 C 6.627112 7.149360 8.431026 6.709316 5.532779 30 C 7.584505 8.071884 9.541310 7.756543 6.331979 31 C 8.960314 9.395401 10.846243 9.065016 7.742631 32 H 1.091307 2.839711 2.643746 2.146616 2.103983 33 H 2.801123 1.090251 3.483021 4.163823 2.588244 34 H 2.789510 1.087633 2.844170 4.266859 3.148667 35 H 2.178244 4.219732 3.569497 1.089134 2.775449 36 H 2.179314 4.271051 2.726136 1.091408 3.454845 37 H 2.166224 4.721947 4.032615 1.091950 2.718481 38 H 3.240007 2.427095 2.774551 3.809463 3.777835 39 H 3.786523 3.894863 2.135259 3.679242 4.993426 40 H 5.161720 5.121114 3.429936 5.626175 6.481136 41 H 5.642940 5.734351 3.428637 5.409173 7.058310 42 H 5.136955 2.883395 3.979705 6.454430 5.650273 43 H 4.960558 5.492221 7.227444 5.814130 3.506789 44 H 6.556335 4.483761 5.149294 7.382625 7.028395 45 H 6.370939 6.934316 8.661305 6.927116 4.868053 46 H 4.624455 5.281161 6.320135 4.694431 3.750555 47 H 8.322690 8.794492 10.500001 8.682225 6.884870 48 H 7.092596 7.578366 8.687529 7.045193 6.162793 16 17 18 19 20 16 C 0.000000 17 C 2.368637 0.000000 18 C 6.683604 6.886939 0.000000 19 C 1.385101 2.784785 8.040877 0.000000 20 C 2.755672 1.393063 8.217343 2.425382 0.000000 21 C 3.854442 4.374976 6.858680 4.632977 5.080604 22 C 6.685009 7.345060 1.372792 8.032322 8.604881 23 C 2.362215 2.383400 8.694809 1.384679 1.383723 24 C 7.971287 7.887272 1.474011 9.322734 9.252758 25 C 5.020256 4.470218 7.294864 5.720012 5.228767 26 C 9.178768 9.244359 2.513136 10.542455 10.605076 27 C 8.195383 7.696109 2.492799 9.502000 9.067846 28 C 10.385589 10.255585 3.785265 11.743937 11.630942 29 C 9.524598 8.879234 3.772836 10.816294 10.242659 30 C 10.548745 10.099487 4.284332 11.876390 11.474056 31 C 11.899297 11.326282 5.712539 13.214415 12.693200 32 H 2.755030 3.863933 4.310931 3.981582 4.830998 33 H 4.160524 4.514036 3.663245 5.495632 5.774265 34 H 2.920975 4.138243 4.817687 4.197948 5.137929 35 H 4.574504 3.870976 4.147407 5.589807 5.014253 36 H 3.374206 3.037208 5.373743 4.153869 3.872370 37 H 4.549469 4.656559 4.299343 5.508328 5.597139 38 H 4.066383 2.947050 4.992452 5.129081 4.271767 39 H 3.350773 1.081250 6.701818 3.865999 2.141555 40 H 2.152930 3.866448 8.680679 1.081723 3.410048 41 H 3.837843 2.163939 8.988501 3.400291 1.082224 42 H 3.769520 4.842761 7.129679 4.473157 5.425018 43 H 7.596454 8.379634 2.217173 8.931484 9.625029 44 H 5.914760 5.041934 7.999907 6.517738 5.714440 45 H 9.288421 9.620180 2.743108 10.651563 10.953012 46 H 7.450006 6.749887 2.687599 8.713773 8.111409 47 H 11.308179 11.279187 4.656159 12.673904 12.652311 48 H 9.872456 8.972565 4.638249 11.113310 10.306331 21 22 23 24 25 21 C 0.000000 22 C 6.901245 0.000000 23 C 5.168093 8.875429 0.000000 24 C 7.856744 2.540250 9.867587 0.000000 25 C 2.101399 7.698929 5.783807 7.991963 0.000000 26 C 8.911944 3.026149 11.163865 1.405458 9.122500 27 C 8.018129 3.782783 9.858197 1.404520 7.796824 28 C 9.953005 4.409941 12.284847 2.429621 9.951211 29 C 9.158946 4.963550 11.106889 2.429792 8.747176 30 C 10.071757 5.223451 12.266706 2.810418 9.786333 31 C 11.299075 6.627339 13.547068 4.238635 10.864338 32 H 5.001977 4.212087 4.847135 5.696465 6.107969 33 H 3.198966 3.860424 6.153290 4.696497 3.874102 34 H 2.650885 4.633738 5.130124 6.085955 4.152540 35 H 6.464609 4.912772 5.741698 4.958262 6.608980 36 H 6.225051 5.796470 4.334269 6.434362 6.691738 37 H 7.057496 4.633295 5.945099 5.363346 7.666776 38 H 3.714948 5.720699 5.173699 5.695624 3.195715 39 H 4.743068 7.349966 3.364203 7.535977 4.393846 40 H 5.145847 8.521308 2.160966 10.024985 6.465151 41 H 5.858816 9.478808 2.144520 9.930319 5.694197 42 H 1.078944 6.967319 5.238842 8.242164 3.157962 43 H 7.629843 1.078170 9.838988 2.947082 8.496021 44 H 3.144262 8.516712 6.398649 8.556616 1.079283 45 H 9.068635 2.727826 11.389573 2.164761 9.506011 46 H 7.412028 4.056594 8.970593 2.149434 7.079591 47 H 10.807289 5.064559 13.266089 3.409707 10.867470 48 H 9.478894 5.903551 11.274560 3.409982 8.839554 26 27 28 29 30 26 C 0.000000 27 C 2.414635 0.000000 28 C 1.385622 2.789852 0.000000 29 C 2.789423 1.387273 2.426802 0.000000 30 C 2.415112 2.415358 1.404367 1.402711 0.000000 31 C 3.720752 3.721918 2.454703 2.454325 1.428218 32 H 6.810423 6.167687 8.083866 7.548909 8.414591 33 H 5.789633 5.000992 6.894521 6.245215 7.098107 34 H 7.118406 6.549001 8.340952 7.859815 8.676225 35 H 6.288499 4.771025 7.238112 5.961020 7.104245 36 H 7.716996 6.433623 8.787782 7.680432 8.779015 37 H 6.508836 5.583668 7.614142 6.836888 7.764329 38 H 7.029984 5.355983 7.894527 6.442326 7.644773 39 H 8.925285 7.165525 9.830586 8.258477 9.540141 40 H 11.183653 10.313318 12.432904 11.653720 12.656109 41 H 11.309244 9.616946 12.265007 10.717529 12.002319 42 H 9.227617 8.564693 10.347715 9.759927 10.597229 43 H 2.916906 4.322448 4.251081 5.320622 5.298187 44 H 9.685900 8.212575 10.403994 9.042591 10.114289 45 H 1.082649 3.403047 2.127920 3.871936 3.388337 46 H 3.393770 1.081500 3.871338 2.142425 3.396096 47 H 2.144720 3.872598 1.082751 3.408318 2.159165 48 H 3.872298 2.146413 3.408499 1.082877 2.157454 31 32 33 34 35 31 C 0.000000 32 H 9.816099 0.000000 33 H 8.415981 3.263580 0.000000 34 H 10.037906 2.642241 1.772335 0.000000 35 H 8.348130 3.059088 4.287838 4.780290 0.000000 36 H 10.063075 2.490996 4.735422 4.561009 1.773312 37 H 9.075712 2.466123 4.860317 4.902899 1.771035 38 H 8.815587 4.056204 2.611043 3.477271 3.514721 39 H 10.699123 4.328123 4.558560 4.598629 3.578830 40 H 14.020136 4.506048 6.171152 4.679367 6.455863 41 H 13.161267 5.806342 6.624888 6.133662 5.570750 42 H 11.869907 4.963077 3.585400 2.553070 6.891641 43 H 6.631014 5.141148 4.700184 5.410689 5.966820 44 H 11.096345 7.042786 4.768343 5.203751 7.215414 45 H 4.580672 6.833368 5.984663 7.129983 6.743177 46 H 4.594060 5.619215 4.518802 6.055298 3.928766 47 H 2.678001 8.953058 7.778078 9.173578 8.251077 48 H 2.677586 8.082559 6.734214 8.385286 6.180323 36 37 38 39 40 36 H 0.000000 37 H 1.768381 0.000000 38 H 4.026190 4.839192 0.000000 39 H 3.199808 4.737189 2.459700 0.000000 40 H 4.951358 6.148686 6.105420 4.947659 0.000000 41 H 4.539041 6.301543 4.813899 2.486896 4.298174 42 H 6.478000 7.228261 4.539454 5.389588 4.772458 43 H 6.826334 5.590482 6.714594 8.407615 9.351096 44 H 7.390885 8.422782 3.725679 4.803673 7.297455 45 H 8.012163 6.710332 7.545867 9.413040 11.203280 46 H 5.624997 4.992819 4.450779 6.159707 9.579530 47 H 9.763586 8.518592 8.921383 10.882391 13.323453 48 H 7.937136 7.256980 6.530902 8.245378 12.009268 41 42 43 44 45 41 H 0.000000 42 H 6.292866 0.000000 43 H 10.518826 7.623593 0.000000 44 H 5.999861 4.171684 9.314699 0.000000 45 H 11.727713 9.262269 2.256232 10.150951 0.000000 46 H 8.612001 8.024669 4.801586 7.469587 4.298143 47 H 13.308944 11.153771 4.695125 11.327502 2.447827 48 H 10.679386 10.169169 6.340209 9.017733 4.954791 46 47 48 46 H 0.000000 47 H 4.954085 0.000000 48 H 2.470605 4.303921 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2703966 0.0616572 0.0586549 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 3073.4509346695 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-12418.chk" B after Tr= -0.000088 0.000097 0.000051 Rot= 1.000000 -0.000037 0.000009 0.000014 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42706587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 32. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2244 2091. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 32. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3568 233. Error on total polarization charges = 0.02052 SCF Done: E(RB3LYP) = -1795.82344146 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000018421 -0.000051894 0.000067251 2 9 0.000014764 0.000002642 0.000018989 3 9 0.000117581 0.000017557 0.000022069 4 8 0.000002799 -0.000042332 0.000023397 5 7 0.000055692 -0.000081161 -0.000082791 6 7 -0.000040332 -0.000018850 -0.000012569 7 7 -0.000039293 -0.000031894 0.000024452 8 7 -0.000040635 -0.000021144 0.000015264 9 7 0.000028056 -0.000013882 -0.000052202 10 6 0.000021005 0.000083562 -0.000092328 11 6 0.000004764 -0.000053932 0.000030871 12 6 0.000002235 0.000016907 0.000051658 13 6 0.000001698 -0.000021261 0.000082332 14 6 -0.000000001 0.000008750 -0.000013132 15 6 0.000020570 0.000042240 -0.000061573 16 6 -0.000025846 0.000008622 -0.000049890 17 6 -0.000039250 -0.000007974 -0.000037873 18 6 0.000000841 -0.000021521 0.000017750 19 6 0.000081613 0.000002939 0.000037917 20 6 0.000080741 0.000022800 0.000006169 21 6 -0.000032476 0.000104197 0.000006134 22 6 0.000001589 0.000023973 -0.000025636 23 6 -0.000197679 -0.000023781 -0.000046021 24 6 0.000002694 0.000002442 0.000016073 25 6 0.000018558 0.000025901 0.000054695 26 6 -0.000000422 0.000000585 0.000025322 27 6 0.000016593 0.000010156 -0.000053480 28 6 0.000039293 -0.000010945 0.000024005 29 6 -0.000026553 -0.000003303 -0.000015836 30 6 -0.000010216 -0.000014108 -0.000047156 31 6 -0.000042742 0.000032847 0.000099843 32 1 -0.000002740 0.000023239 -0.000017139 33 1 -0.000005026 -0.000015430 -0.000000862 34 1 -0.000009962 0.000002195 0.000001077 35 1 0.000001413 0.000001873 -0.000004656 36 1 0.000006116 0.000002522 0.000005947 37 1 -0.000005006 0.000007394 0.000007545 38 1 -0.000005398 -0.000001840 -0.000001746 39 1 -0.000004217 -0.000000383 0.000000713 40 1 -0.000007670 -0.000001562 0.000000438 41 1 -0.000011295 0.000000175 -0.000006360 42 1 0.000008177 -0.000003986 -0.000011321 43 1 -0.000007025 -0.000004405 -0.000000584 44 1 0.000001042 -0.000009256 0.000006108 45 1 0.000008817 0.000011810 -0.000016029 46 1 0.000004241 0.000000719 0.000006842 47 1 -0.000002926 -0.000002072 -0.000002169 48 1 -0.000002604 0.000000871 -0.000001510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197679 RMS 0.000036885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120746 RMS 0.000018451 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= -7.59D-07 DEPred=-7.85D-07 R= 9.66D-01 Trust test= 9.66D-01 RLast= 1.26D-02 DXMaxT set to 3.65D-01 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00230 0.00263 0.00321 0.00633 0.00743 Eigenvalues --- 0.00878 0.01064 0.01199 0.01457 0.01486 Eigenvalues --- 0.01615 0.01645 0.01698 0.01753 0.01915 Eigenvalues --- 0.02042 0.02050 0.02098 0.02116 0.02118 Eigenvalues --- 0.02141 0.02153 0.02156 0.02160 0.02167 Eigenvalues --- 0.02186 0.02195 0.02227 0.02240 0.02280 Eigenvalues --- 0.02284 0.02295 0.02357 0.02471 0.02474 Eigenvalues --- 0.02674 0.02908 0.03673 0.04395 0.04742 Eigenvalues --- 0.04934 0.05300 0.05484 0.05506 0.05634 Eigenvalues --- 0.05866 0.06902 0.07831 0.09442 0.12867 Eigenvalues --- 0.14904 0.15936 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16008 Eigenvalues --- 0.16016 0.16022 0.16045 0.16098 0.16970 Eigenvalues --- 0.17381 0.18683 0.19318 0.21945 0.22240 Eigenvalues --- 0.22583 0.23033 0.23290 0.23645 0.24026 Eigenvalues --- 0.24108 0.24406 0.24642 0.24943 0.24971 Eigenvalues --- 0.25000 0.25008 0.25041 0.25137 0.25534 Eigenvalues --- 0.26164 0.26961 0.27846 0.28556 0.29620 Eigenvalues --- 0.30750 0.31241 0.31966 0.32570 0.34568 Eigenvalues --- 0.34681 0.34752 0.34829 0.35005 0.35204 Eigenvalues --- 0.35291 0.35622 0.35624 0.35637 0.35729 Eigenvalues --- 0.35781 0.35794 0.35840 0.36088 0.36221 Eigenvalues --- 0.36299 0.38156 0.40963 0.41415 0.42051 Eigenvalues --- 0.42657 0.42915 0.43731 0.45037 0.45391 Eigenvalues --- 0.46426 0.46603 0.46916 0.47052 0.47412 Eigenvalues --- 0.47659 0.48047 0.48132 0.48720 0.50717 Eigenvalues --- 0.51635 0.52909 0.53661 0.54229 0.59949 Eigenvalues --- 0.61714 0.65302 1.30407 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.05095299D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95209 0.51021 -0.23492 -0.16447 -0.06071 RFO-DIIS coefs: 0.02519 -0.00623 -0.02116 Iteration 1 RMS(Cart)= 0.00213727 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33084 0.00006 -0.00048 0.00042 -0.00006 3.33078 R2 3.25396 -0.00000 -0.00008 0.00015 0.00007 3.25402 R3 2.57959 0.00002 -0.00018 0.00014 -0.00003 2.57956 R4 2.56379 -0.00012 0.00048 -0.00052 -0.00004 2.56376 R5 2.68100 -0.00003 0.00033 -0.00028 0.00006 2.68105 R6 1.84163 -0.00000 0.00006 -0.00003 0.00003 1.84166 R7 2.57230 -0.00005 0.00019 -0.00021 -0.00002 2.57228 R8 2.75839 0.00000 0.00022 -0.00020 0.00002 2.75841 R9 2.54251 0.00008 -0.00033 0.00036 0.00003 2.54254 R10 2.45146 -0.00003 0.00018 -0.00019 -0.00000 2.45146 R11 2.61343 0.00002 -0.00003 -0.00001 -0.00003 2.61340 R12 2.50186 0.00002 -0.00003 0.00006 0.00003 2.50190 R13 2.50581 -0.00004 0.00030 -0.00033 -0.00004 2.50577 R14 2.56619 -0.00001 -0.00001 -0.00005 -0.00005 2.56614 R15 2.18622 0.00004 -0.00000 -0.00001 -0.00001 2.18620 R16 2.97160 0.00003 -0.00013 0.00022 0.00008 2.97168 R17 2.93632 0.00002 -0.00004 0.00006 0.00002 2.93634 R18 2.91750 -0.00002 -0.00019 0.00026 0.00007 2.91756 R19 2.90853 -0.00001 -0.00004 0.00005 0.00001 2.90854 R20 2.85786 0.00000 0.00012 -0.00008 0.00004 2.85790 R21 2.06227 -0.00002 0.00003 -0.00004 -0.00001 2.06226 R22 2.06028 -0.00001 -0.00002 0.00002 0.00000 2.06028 R23 2.05533 0.00000 0.00003 -0.00004 -0.00001 2.05532 R24 2.63743 -0.00004 0.00009 -0.00004 0.00005 2.63749 R25 2.64389 0.00003 -0.00014 0.00011 -0.00003 2.64386 R26 2.05817 0.00000 -0.00003 0.00001 -0.00002 2.05815 R27 2.06246 -0.00001 0.00004 -0.00006 -0.00001 2.06245 R28 2.06349 -0.00001 0.00001 -0.00002 -0.00001 2.06347 R29 2.61746 -0.00003 0.00005 -0.00009 -0.00005 2.61741 R30 2.63251 -0.00004 0.00013 -0.00012 0.00002 2.63252 R31 2.04327 -0.00000 0.00001 -0.00002 -0.00000 2.04327 R32 2.59420 -0.00001 0.00005 -0.00005 0.00001 2.59421 R33 2.78548 0.00002 -0.00002 0.00009 0.00006 2.78554 R34 2.61666 0.00005 -0.00008 0.00014 0.00006 2.61672 R35 2.04416 0.00001 -0.00002 0.00002 0.00001 2.04417 R36 2.61486 0.00003 -0.00013 0.00010 -0.00003 2.61482 R37 2.04511 0.00001 -0.00004 0.00004 0.00001 2.04512 R38 2.03891 -0.00001 0.00003 -0.00003 -0.00000 2.03890 R39 2.03745 -0.00000 0.00000 -0.00000 -0.00000 2.03745 R40 2.65593 0.00002 0.00002 -0.00001 0.00001 2.65594 R41 2.65416 0.00004 -0.00006 0.00012 0.00006 2.65422 R42 2.03955 -0.00001 0.00005 -0.00005 -0.00000 2.03954 R43 2.61845 -0.00000 -0.00002 -0.00002 -0.00004 2.61841 R44 2.04591 -0.00002 0.00002 -0.00001 0.00000 2.04591 R45 2.62157 -0.00002 0.00005 -0.00008 -0.00003 2.62154 R46 2.04374 -0.00001 0.00000 -0.00003 -0.00003 2.04371 R47 2.65387 0.00002 0.00000 0.00004 0.00004 2.65391 R48 2.04610 -0.00000 -0.00000 0.00001 0.00001 2.04611 R49 2.65074 0.00002 -0.00002 0.00002 -0.00001 2.65073 R50 2.04634 0.00000 -0.00001 0.00003 0.00002 2.04636 R51 2.69894 -0.00003 0.00001 -0.00002 -0.00002 2.69892 A1 1.55894 -0.00002 0.00017 -0.00017 0.00000 1.55894 A2 1.88944 -0.00000 -0.00024 0.00007 -0.00017 1.88927 A3 2.10509 0.00005 0.00027 -0.00011 0.00016 2.10525 A4 1.90567 -0.00004 -0.00003 0.00003 -0.00001 1.90566 A5 2.27243 -0.00002 -0.00023 0.00008 -0.00015 2.27228 A6 1.96564 -0.00000 -0.00005 0.00007 0.00002 1.96566 A7 1.79778 0.00001 0.00031 -0.00032 -0.00001 1.79777 A8 1.79864 -0.00003 0.00033 -0.00032 0.00001 1.79865 A9 1.87105 -0.00002 0.00011 -0.00019 -0.00008 1.87097 A10 1.90201 0.00003 -0.00012 0.00004 -0.00008 1.90194 A11 1.92529 0.00001 -0.00019 0.00033 0.00014 1.92543 A12 1.92220 0.00000 0.00038 -0.00032 0.00007 1.92227 A13 1.90820 -0.00000 -0.00005 -0.00005 -0.00010 1.90810 A14 1.93406 -0.00002 -0.00012 0.00017 0.00005 1.93411 A15 1.94938 -0.00001 0.00000 0.00001 0.00001 1.94939 A16 1.98220 0.00002 0.00026 -0.00025 0.00001 1.98221 A17 1.85369 -0.00001 0.00007 -0.00011 -0.00004 1.85365 A18 1.92244 -0.00002 0.00020 -0.00021 -0.00001 1.92243 A19 1.88809 0.00001 -0.00037 0.00039 0.00002 1.88811 A20 1.86232 0.00001 -0.00021 0.00022 0.00001 1.86233 A21 1.96119 0.00003 0.00001 -0.00000 0.00000 1.96119 A22 1.88621 0.00001 -0.00002 0.00017 0.00016 1.88636 A23 1.87206 -0.00002 -0.00010 -0.00007 -0.00017 1.87189 A24 1.89660 -0.00002 0.00019 -0.00025 -0.00006 1.89654 A25 1.94489 -0.00000 -0.00004 0.00007 0.00003 1.94493 A26 1.90128 0.00001 -0.00004 0.00009 0.00005 1.90133 A27 2.15150 -0.00000 -0.00032 0.00023 -0.00009 2.15141 A28 2.10902 0.00000 0.00018 -0.00012 0.00006 2.10908 A29 2.02262 0.00000 0.00014 -0.00011 0.00003 2.02265 A30 1.93353 0.00001 0.00009 -0.00010 -0.00001 1.93352 A31 1.93265 -0.00000 -0.00007 0.00006 -0.00001 1.93263 A32 1.91405 -0.00002 0.00006 -0.00010 -0.00004 1.91401 A33 1.89941 0.00000 -0.00006 0.00009 0.00003 1.89943 A34 1.89513 0.00001 -0.00002 0.00006 0.00004 1.89517 A35 1.88809 0.00001 0.00000 -0.00001 -0.00000 1.88808 A36 1.97701 0.00001 -0.00001 0.00002 0.00000 1.97701 A37 2.10106 0.00002 -0.00005 0.00018 0.00014 2.10120 A38 2.20446 -0.00003 0.00005 -0.00020 -0.00015 2.20431 A39 2.08504 -0.00002 -0.00003 0.00003 -0.00000 2.08504 A40 2.03264 0.00001 0.00013 -0.00010 0.00003 2.03267 A41 2.16551 0.00001 -0.00010 0.00007 -0.00003 2.16548 A42 2.13598 0.00000 -0.00004 0.00004 -0.00000 2.13598 A43 2.06413 0.00000 0.00019 -0.00020 -0.00001 2.06412 A44 2.08304 -0.00000 -0.00014 0.00015 0.00001 2.08305 A45 1.99649 0.00000 0.00002 -0.00003 -0.00001 1.99648 A46 2.08243 0.00000 0.00005 -0.00002 0.00003 2.08246 A47 2.20426 -0.00001 -0.00007 0.00004 -0.00003 2.20424 A48 2.04285 0.00001 -0.00011 0.00012 0.00001 2.04286 A49 2.11306 0.00000 0.00001 0.00004 0.00005 2.11311 A50 2.12727 -0.00001 0.00011 -0.00016 -0.00006 2.12722 A51 2.06401 0.00001 -0.00014 0.00013 -0.00001 2.06400 A52 2.11877 0.00001 -0.00007 0.00010 0.00003 2.11880 A53 2.10041 -0.00001 0.00021 -0.00023 -0.00002 2.10039 A54 1.92603 0.00004 -0.00017 0.00017 0.00000 1.92603 A55 2.14727 -0.00003 0.00008 -0.00006 0.00001 2.14729 A56 2.20987 -0.00001 0.00009 -0.00010 -0.00001 2.20986 A57 1.92666 0.00002 -0.00012 0.00010 -0.00002 1.92664 A58 2.10246 -0.00002 0.00005 -0.00002 0.00003 2.10249 A59 2.25406 -0.00000 0.00007 -0.00008 -0.00000 2.25405 A60 2.06552 0.00002 -0.00017 0.00014 -0.00002 2.06550 A61 2.08226 0.00001 -0.00010 0.00011 0.00001 2.08227 A62 2.13540 -0.00003 0.00026 -0.00025 0.00001 2.13542 A63 2.12141 -0.00000 -0.00002 -0.00002 -0.00004 2.12137 A64 2.09394 -0.00001 0.00007 -0.00006 0.00001 2.09396 A65 2.06783 0.00001 -0.00005 0.00008 0.00003 2.06786 A66 1.99665 0.00003 -0.00044 0.00045 0.00001 1.99666 A67 2.12701 -0.00002 0.00023 -0.00027 -0.00004 2.12697 A68 2.15952 -0.00001 0.00020 -0.00018 0.00003 2.15955 A69 2.11239 -0.00000 0.00002 -0.00003 -0.00001 2.11238 A70 2.10091 0.00001 0.00000 0.00003 0.00003 2.10094 A71 2.06987 -0.00001 -0.00002 -0.00000 -0.00002 2.06985 A72 2.11174 -0.00000 0.00004 -0.00007 -0.00003 2.11171 A73 2.07879 -0.00000 0.00009 -0.00011 -0.00002 2.07877 A74 2.09266 0.00000 -0.00014 0.00019 0.00005 2.09270 A75 2.09281 -0.00002 0.00003 -0.00004 -0.00002 2.09279 A76 2.09718 0.00001 -0.00005 0.00006 0.00001 2.09720 A77 2.09319 0.00001 0.00002 -0.00002 0.00000 2.09319 A78 2.09317 -0.00001 -0.00001 0.00000 -0.00000 2.09317 A79 2.09735 0.00000 -0.00004 0.00004 -0.00001 2.09735 A80 2.09266 0.00001 0.00005 -0.00004 0.00001 2.09267 A81 2.08843 0.00003 -0.00003 0.00006 0.00003 2.08846 A82 2.09663 -0.00003 0.00004 -0.00009 -0.00005 2.09658 A83 2.09812 0.00000 -0.00001 0.00003 0.00002 2.09814 A84 3.14040 0.00006 0.00016 0.00144 0.00159 3.14200 A85 3.14013 0.00006 0.00037 0.00109 0.00146 3.14159 D1 0.00849 0.00002 0.00036 0.00008 0.00044 0.00893 D2 3.11350 0.00001 0.00011 0.00007 0.00018 3.11368 D3 -0.00551 -0.00002 -0.00016 -0.00025 -0.00040 -0.00591 D4 3.13225 -0.00001 -0.00001 0.00004 0.00003 3.13228 D5 -2.77174 -0.00001 -0.00286 0.00069 -0.00216 -2.77390 D6 -0.69169 0.00000 -0.00240 0.00023 -0.00217 -0.69386 D7 1.43529 -0.00000 -0.00276 0.00068 -0.00207 1.43322 D8 3.13999 0.00002 0.00085 0.00008 0.00093 3.14093 D9 -0.00322 0.00001 0.00046 -0.00043 0.00002 -0.00319 D10 -1.00909 -0.00000 0.00145 -0.00037 0.00108 -1.00801 D11 1.08341 -0.00000 0.00167 -0.00056 0.00111 1.08452 D12 3.13088 -0.00000 0.00156 -0.00040 0.00116 3.13204 D13 2.13450 0.00000 0.00194 0.00027 0.00221 2.13671 D14 -2.05619 0.00001 0.00216 0.00008 0.00224 -2.05395 D15 -0.00872 0.00001 0.00205 0.00024 0.00228 -0.00643 D16 -0.00063 0.00000 -0.00038 0.00058 0.00020 -0.00043 D17 -3.13695 -0.00000 -0.00039 0.00029 -0.00010 -3.13705 D18 3.13915 -0.00001 -0.00082 -0.00001 -0.00083 3.13832 D19 0.00282 -0.00001 -0.00083 -0.00029 -0.00113 0.00169 D20 -0.00897 -0.00002 -0.00046 0.00011 -0.00035 -0.00932 D21 -3.11141 -0.00001 -0.00019 0.00011 -0.00007 -3.11148 D22 0.00468 0.00000 0.00034 -0.00031 0.00002 0.00471 D23 -3.13434 0.00001 0.00009 -0.00005 0.00003 -3.13430 D24 0.00613 -0.00002 -0.00040 0.00017 -0.00023 0.00589 D25 -3.13913 0.00000 -0.00007 0.00022 0.00015 -3.13898 D26 0.00408 -0.00001 0.00013 -0.00044 -0.00032 0.00376 D27 3.14017 -0.00001 0.00014 -0.00014 -0.00001 3.14016 D28 -0.00653 0.00002 0.00018 0.00017 0.00035 -0.00618 D29 3.13881 -0.00000 -0.00016 0.00011 -0.00004 3.13877 D30 -0.91695 0.00001 -0.00096 0.00010 -0.00085 -0.91781 D31 1.27010 -0.00000 -0.00048 -0.00037 -0.00085 1.26925 D32 -2.97172 0.00001 -0.00055 -0.00031 -0.00086 -2.97258 D33 -2.98396 -0.00002 -0.00109 0.00034 -0.00075 -2.98471 D34 -0.79690 -0.00003 -0.00061 -0.00014 -0.00075 -0.79765 D35 1.24446 -0.00002 -0.00069 -0.00007 -0.00076 1.24370 D36 1.17019 0.00001 -0.00115 0.00036 -0.00079 1.16940 D37 -2.92594 -0.00000 -0.00068 -0.00011 -0.00079 -2.92672 D38 -0.88458 0.00001 -0.00075 -0.00005 -0.00080 -0.88537 D39 1.14207 0.00002 0.00039 0.00040 0.00079 1.14286 D40 -0.94438 0.00000 0.00029 0.00034 0.00063 -0.94375 D41 -3.03947 0.00001 0.00024 0.00035 0.00059 -3.03888 D42 -3.09323 0.00002 0.00068 0.00001 0.00069 -3.09254 D43 1.10351 0.00000 0.00057 -0.00004 0.00053 1.10404 D44 -0.99158 0.00001 0.00053 -0.00004 0.00049 -0.99109 D45 -0.97959 0.00001 0.00079 -0.00015 0.00064 -0.97895 D46 -3.06604 -0.00001 0.00068 -0.00020 0.00048 -3.06556 D47 1.12206 -0.00001 0.00064 -0.00020 0.00044 1.12250 D48 -3.10265 -0.00001 0.00057 -0.00014 0.00043 -3.10222 D49 0.04938 -0.00001 0.00050 -0.00004 0.00046 0.04984 D50 1.12715 0.00001 0.00058 -0.00008 0.00050 1.12766 D51 -2.00400 0.00001 0.00051 0.00002 0.00053 -2.00347 D52 -0.99473 0.00002 0.00021 0.00024 0.00046 -0.99428 D53 2.15730 0.00002 0.00014 0.00034 0.00048 2.15778 D54 1.12883 0.00001 0.00053 -0.00014 0.00039 1.12921 D55 -0.98035 0.00001 0.00059 -0.00022 0.00037 -0.97998 D56 -3.06271 0.00001 0.00060 -0.00019 0.00040 -3.06231 D57 -1.09094 -0.00000 0.00003 0.00034 0.00037 -1.09057 D58 3.08307 -0.00000 0.00009 0.00026 0.00036 3.08342 D59 1.00070 0.00000 0.00010 0.00029 0.00039 1.00110 D60 -3.12037 -0.00001 0.00039 -0.00003 0.00036 -3.12001 D61 1.05364 -0.00001 0.00045 -0.00011 0.00034 1.05398 D62 -1.02872 -0.00000 0.00046 -0.00008 0.00038 -1.02834 D63 1.92075 0.00001 -0.00057 0.00023 -0.00033 1.92041 D64 -1.26254 -0.00000 -0.00085 0.00023 -0.00063 -1.26317 D65 -2.16106 0.00000 -0.00020 -0.00012 -0.00032 -2.16138 D66 0.93884 -0.00001 -0.00049 -0.00012 -0.00061 0.93823 D67 -0.11557 0.00001 -0.00066 0.00037 -0.00030 -0.11586 D68 2.98433 -0.00000 -0.00095 0.00036 -0.00059 2.98374 D69 0.00749 0.00000 -0.00010 0.00008 -0.00002 0.00747 D70 -3.13488 0.00000 -0.00015 0.00018 0.00003 -3.13485 D71 3.13913 0.00000 -0.00003 -0.00002 -0.00005 3.13908 D72 -0.00325 0.00000 -0.00008 0.00008 0.00000 -0.00325 D73 3.13485 0.00000 0.00008 -0.00012 -0.00003 3.13482 D74 0.00252 0.00000 0.00011 -0.00017 -0.00006 0.00247 D75 0.00296 0.00000 0.00002 -0.00002 -0.00001 0.00296 D76 -3.12937 0.00000 0.00004 -0.00007 -0.00003 -3.12940 D77 -3.14077 -0.00000 0.00003 0.00001 0.00004 -3.14073 D78 0.00135 -0.00000 -0.00002 0.00006 0.00004 0.00139 D79 0.00159 -0.00000 0.00008 -0.00009 -0.00001 0.00157 D80 -3.13948 -0.00000 0.00003 -0.00004 -0.00001 -3.13949 D81 -0.00110 -0.00000 0.00003 -0.00002 0.00002 -0.00108 D82 -3.14038 0.00000 -0.00002 0.00003 0.00000 -3.14037 D83 3.13114 -0.00000 0.00001 0.00003 0.00004 3.13118 D84 -0.00814 0.00000 -0.00005 0.00007 0.00003 -0.00811 D85 0.00186 0.00001 -0.00006 0.00037 0.00031 0.00217 D86 -3.13547 -0.00000 -0.00023 0.00005 -0.00017 -3.13565 D87 3.14066 0.00001 0.00021 0.00009 0.00030 3.14096 D88 0.00333 -0.00000 0.00004 -0.00023 -0.00018 0.00315 D89 -3.03151 -0.00002 -0.00107 -0.00087 -0.00194 -3.03345 D90 0.11131 -0.00002 -0.00099 -0.00094 -0.00194 0.10937 D91 0.11300 -0.00001 -0.00135 -0.00058 -0.00193 0.11107 D92 -3.02737 -0.00001 -0.00128 -0.00065 -0.00193 -3.02930 D93 -3.14137 -0.00000 0.00010 -0.00011 -0.00001 -3.14138 D94 0.00053 0.00000 -0.00002 0.00004 0.00003 0.00056 D95 -0.00031 -0.00000 0.00014 -0.00016 -0.00002 -0.00032 D96 3.14159 -0.00000 0.00003 -0.00001 0.00002 -3.14157 D97 3.14115 0.00000 -0.00015 0.00016 0.00001 3.14116 D98 -0.00075 0.00000 -0.00004 0.00001 -0.00003 -0.00078 D99 -0.00273 0.00000 -0.00009 0.00012 0.00002 -0.00271 D100 3.13855 -0.00000 0.00002 -0.00004 -0.00002 3.13854 D101 -3.13592 -0.00000 -0.00002 -0.00008 -0.00010 -3.13602 D102 0.01281 -0.00000 -0.00009 -0.00010 -0.00019 0.01262 D103 0.00446 -0.00000 -0.00009 -0.00001 -0.00010 0.00437 D104 -3.12999 -0.00000 -0.00016 -0.00003 -0.00019 -3.13018 D105 3.13692 0.00000 0.00002 0.00005 0.00007 3.13699 D106 -0.00331 0.00000 0.00002 0.00002 0.00004 -0.00327 D107 -0.00348 0.00000 0.00009 -0.00002 0.00007 -0.00341 D108 3.13947 0.00000 0.00009 -0.00005 0.00004 3.13951 D109 -0.00249 0.00000 0.00004 0.00005 0.00009 -0.00239 D110 -3.14029 -0.00000 -0.00003 0.00000 -0.00002 -3.14032 D111 3.13209 0.00000 0.00011 0.00007 0.00019 3.13228 D112 -0.00572 0.00000 0.00005 0.00002 0.00007 -0.00565 D113 0.00054 -0.00000 -0.00004 -0.00000 -0.00004 0.00050 D114 -3.13992 0.00000 -0.00002 0.00002 -0.00000 -3.13992 D115 3.14077 -0.00000 -0.00004 0.00003 -0.00001 3.14075 D116 0.00031 0.00000 -0.00003 0.00005 0.00003 0.00033 D117 -0.00055 -0.00000 0.00001 -0.00007 -0.00006 -0.00061 D118 -3.14155 -0.00000 -0.00005 -0.00007 -0.00012 3.14152 D119 3.13727 -0.00000 0.00008 -0.00002 0.00006 3.13733 D120 -0.00373 -0.00000 0.00002 -0.00002 -0.00000 -0.00374 D121 0.00151 0.00000 -0.00001 0.00004 0.00003 0.00154 D122 -3.14067 0.00000 0.00005 0.00005 0.00009 -3.14058 D123 -3.14121 0.00000 -0.00003 0.00002 -0.00001 -3.14122 D124 -0.00021 0.00000 0.00003 0.00003 0.00006 -0.00015 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.011364 0.001800 NO RMS Displacement 0.002137 0.001200 NO Predicted change in Energy=-4.201032D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748223 -1.700044 2.557079 2 9 0 -3.578008 -1.136111 1.755507 3 9 0 -7.062078 -1.206741 -1.386434 4 8 0 -0.921213 0.293904 -1.310242 5 7 0 -2.138825 2.082596 0.700983 6 7 0 1.561292 -1.012979 0.219700 7 7 0 -1.826328 2.805729 -0.409092 8 7 0 -3.451813 3.838082 0.763208 9 7 0 8.712611 0.920477 -1.612808 10 6 0 -1.588397 -0.203287 -0.161100 11 6 0 -0.888081 -1.554423 0.234993 12 6 0 -1.448104 0.829815 0.991052 13 6 0 -3.075120 -0.472333 -0.478784 14 6 0 -0.809778 -2.525305 -0.956723 15 6 0 0.482600 -1.368631 0.846443 16 6 0 -3.991753 -0.923318 0.472200 17 6 0 -3.578374 -0.282349 -1.770313 18 6 0 2.667349 -0.966482 1.048575 19 6 0 -5.326657 -1.177280 0.203934 20 6 0 -4.911740 -0.522751 -2.094330 21 6 0 -3.109535 2.717050 1.383211 22 6 0 2.412326 -1.306888 2.353815 23 6 0 -5.759160 -0.966419 -1.094489 24 6 0 3.972151 -0.569513 0.489364 25 6 0 -2.643160 3.844475 -0.327687 26 6 0 5.149191 -0.629305 1.255083 27 6 0 4.058627 -0.117246 -0.837566 28 6 0 6.369156 -0.247283 0.720637 29 6 0 5.274744 0.266752 -1.383541 30 6 0 6.441174 0.205399 -0.606839 31 6 0 7.696208 0.600408 -1.162391 32 1 0 -1.515484 -2.008759 1.003684 33 1 0 -0.390274 1.051831 1.133711 34 1 0 -1.856625 0.444406 1.922451 35 1 0 -0.173362 -2.121548 -1.742947 36 1 0 -1.803002 -2.712192 -1.368710 37 1 0 -0.392785 -3.479067 -0.626878 38 1 0 -1.094444 1.250857 -1.373522 39 1 0 -2.898487 0.055455 -2.540211 40 1 0 -5.995828 -1.524332 0.979754 41 1 0 -5.283886 -0.371482 -3.099240 42 1 0 -3.523792 2.339202 2.305023 43 1 0 3.089566 -1.346038 3.191827 44 1 0 -2.649784 4.624007 -1.074100 45 1 0 5.119556 -0.983186 2.277835 46 1 0 3.159458 -0.069032 -1.436550 47 1 0 7.267414 -0.300166 1.322882 48 1 0 5.325833 0.614861 -2.407678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435855 0.000000 3 F 8.763301 4.692071 0.000000 4 O 4.660366 4.301432 6.322022 0.000000 5 N 5.107690 3.680128 6.278175 2.954153 0.000000 6 N 2.568362 5.365284 8.773809 3.195543 4.848203 7 N 5.977330 4.826176 6.668448 2.817902 1.361192 8 N 7.178378 5.073774 6.565457 4.823311 2.193067 9 N 9.364110 12.908695 15.919080 9.658918 11.156065 10 C 3.884401 2.915835 5.698206 1.418753 2.504279 11 C 2.844429 3.118117 6.392820 2.409390 3.874198 12 C 3.698173 2.997624 6.427807 2.420902 1.459689 13 C 5.034053 2.384440 4.154398 2.432644 2.965832 14 C 3.931313 4.116935 6.404258 2.843472 5.074161 15 C 1.762573 4.167613 7.869823 3.063658 4.336357 16 C 5.236161 1.365043 3.600243 3.753257 3.538531 17 C 6.281370 3.627715 3.624647 2.757577 3.711141 18 C 2.548871 6.287528 10.032385 4.475530 5.702367 19 C 6.535651 2.338129 2.354108 4.885186 4.586516 20 C 7.420027 4.120230 2.364934 4.148014 4.721299 21 C 5.980885 3.899349 6.220102 4.232621 1.345454 22 C 1.721955 6.022561 10.186453 5.205798 5.910450 23 C 7.497878 3.592867 1.356681 5.004067 5.062315 24 C 3.993402 7.676526 11.210659 5.284797 6.665019 25 C 7.110909 5.479039 6.794304 4.066579 2.101602 26 C 4.712770 8.756214 12.507044 6.654549 7.795935 27 C 4.998764 8.128980 11.187419 5.019091 6.753876 28 C 6.089165 10.040271 13.629320 7.587282 8.821250 29 C 6.315550 9.496992 12.424507 6.196450 7.912239 30 C 6.786073 10.380960 13.599254 7.396442 8.879788 31 C 8.209814 11.774446 14.870205 8.624138 10.119136 32 H 2.762735 2.362363 6.092668 3.318082 4.149622 33 H 3.300753 3.916041 7.480993 2.613285 2.075369 34 H 3.433169 2.342875 6.385276 3.368672 2.062834 35 H 4.417828 4.980149 6.958332 2.565331 5.245061 36 H 4.790095 3.923698 5.470336 3.133302 5.233201 37 H 3.821570 4.616367 7.086597 3.870598 5.978625 38 H 5.249082 4.653658 6.453884 0.974563 2.467001 39 H 6.508659 4.509410 4.501092 2.340789 3.897657 40 H 6.928278 2.568727 2.614690 5.856772 5.288110 41 H 8.375282 5.202234 2.606401 4.761950 5.509592 42 H 5.884654 3.518908 6.222543 4.901714 2.134696 43 H 2.451553 6.823755 11.137134 6.248551 6.730223 44 H 8.045217 6.484383 7.318710 4.668352 3.141778 45 H 4.438516 8.714576 12.722778 7.141159 8.035519 46 H 4.941996 7.531357 10.284780 4.098726 6.104944 47 H 6.781059 10.886191 14.611524 8.622058 9.723253 48 H 7.138776 9.983807 12.562704 6.350825 8.218220 6 7 8 9 10 6 N 0.000000 7 N 5.143333 0.000000 8 N 6.997100 2.254383 0.000000 9 N 7.631363 10.773687 12.733070 0.000000 10 C 3.274317 3.028579 4.545253 10.463320 0.000000 11 C 2.508550 4.506227 5.994234 10.085275 1.572546 12 C 3.612110 2.451060 3.621661 10.489444 1.553846 13 C 4.719798 3.508565 4.501569 11.923780 1.543909 14 C 3.048454 5.454650 7.101494 10.147893 2.575080 15 C 1.297255 4.932829 6.526591 8.889376 2.581124 16 C 5.559505 4.401311 4.800745 13.005679 2.587592 17 C 5.559688 3.802474 4.838667 12.350704 2.560434 18 C 1.382953 6.045453 7.785205 6.869408 4.489672 19 C 6.889926 5.337834 5.383464 14.310911 3.880271 20 C 6.891676 4.841340 5.414220 13.709037 3.857984 21 C 6.089622 2.206090 1.325998 12.327487 3.636912 22 C 2.316267 6.520235 7.961713 7.771025 4.852682 23 C 7.437625 5.492362 5.644300 14.603464 4.341526 24 C 2.466094 6.769183 8.638121 5.395476 5.610429 25 C 6.447627 1.323946 1.357944 11.796390 4.186245 26 C 3.753964 7.951529 9.704471 4.829553 6.897982 27 C 2.856017 6.584837 8.637929 4.830883 5.688048 28 C 4.894159 8.818341 10.636892 3.507194 8.006376 29 C 4.242384 7.604024 9.670353 3.506971 6.986988 30 C 5.097142 8.669049 10.627540 2.585099 8.052311 31 C 6.492333 9.803550 11.767279 1.156889 9.372961 32 H 3.327575 5.027112 6.163826 10.956294 2.149830 33 H 2.984538 2.742016 4.156139 9.509107 2.165031 34 H 4.087235 3.318563 3.924985 11.154974 2.198326 35 H 2.844281 5.365587 7.248879 9.393155 2.860820 36 H 4.090091 5.600792 7.083061 11.128072 2.792666 37 H 3.258328 6.449894 8.051749 10.160525 3.518120 38 H 3.836175 1.970637 4.100798 9.815535 1.956653 39 H 5.352410 3.640770 5.052427 11.680151 2.728269 40 H 7.612438 6.169526 5.939224 15.133956 4.740480 41 H 7.634352 5.411680 5.999619 14.134375 4.724150 42 H 6.437683 3.235035 2.151514 12.926397 4.036306 43 H 3.358585 7.373589 8.692694 7.735648 5.867823 44 H 7.154207 2.103912 2.153283 11.962874 5.026218 45 H 4.110725 8.355882 9.950231 5.627706 7.180062 46 H 2.487636 5.846194 7.988328 5.643377 4.918020 47 H 5.855335 9.764347 11.503920 3.492397 8.979810 48 H 4.870806 7.742588 9.873741 3.492203 7.315946 11 12 13 14 15 11 C 0.000000 12 C 2.563170 0.000000 13 C 2.542349 2.550135 0.000000 14 C 1.539133 3.931682 3.094333 0.000000 15 C 1.512335 2.929453 3.900891 2.501908 0.000000 16 C 3.176057 3.132544 1.395698 3.838378 4.512005 17 C 3.588467 3.660614 1.399073 3.654847 4.951659 18 C 3.694411 4.490762 5.962630 4.305991 2.230629 19 C 4.454678 4.437472 2.456109 4.854534 5.847812 20 C 4.762345 4.831748 2.446570 4.704303 6.201820 21 C 4.949621 2.544759 3.693288 6.184373 5.466658 22 C 3.929805 4.617959 6.231546 4.777673 2.449454 23 C 5.083373 5.114796 2.797728 5.190904 6.548936 24 C 4.965541 5.620407 7.114125 5.364991 3.597646 25 C 5.704823 3.500771 4.340996 6.658158 6.190753 26 C 6.192341 6.761882 8.406559 6.632964 4.742432 27 C 5.261728 5.879189 7.151585 5.432708 4.146061 28 C 7.389990 7.895748 9.522795 7.716218 5.993729 29 C 6.626971 7.152092 8.431196 6.708141 5.532806 30 C 7.584433 8.073652 9.541256 7.755995 6.331998 31 C 8.960246 9.397255 10.846179 9.064446 7.742653 32 H 1.091303 2.839402 2.644009 2.146634 2.104003 33 H 2.801440 1.090252 3.483047 4.164349 2.589028 34 H 2.789428 1.087628 2.844480 4.266699 3.149106 35 H 2.178234 4.220221 3.569064 1.089125 2.775268 36 H 2.179306 4.270860 2.725293 1.091400 3.454857 37 H 2.166193 4.722061 4.032034 1.091944 2.718623 38 H 3.240294 2.427666 2.773629 3.809745 3.778496 39 H 3.786185 3.895262 2.135238 3.678378 4.992915 40 H 5.161846 5.120930 3.429952 5.625567 6.481670 41 H 5.642655 5.734703 3.428645 5.408048 7.057980 42 H 5.137345 2.883270 3.981911 6.455099 5.650368 43 H 4.960642 5.492559 7.227731 5.814294 3.506795 44 H 6.556700 4.483835 5.148591 7.383228 7.029368 45 H 6.371124 6.933755 8.660984 6.928023 4.868143 46 H 4.624177 5.284960 6.320596 4.692371 3.750544 47 H 8.322786 8.794728 10.499698 8.682677 6.884934 48 H 7.092407 7.581807 8.687845 7.043553 6.162828 16 17 18 19 20 16 C 0.000000 17 C 2.368668 0.000000 18 C 6.684138 6.886452 0.000000 19 C 1.385075 2.784789 8.041268 0.000000 20 C 2.755705 1.393071 8.216893 2.425403 0.000000 21 C 3.854936 4.377318 6.859503 4.633804 5.083064 22 C 6.685793 7.344835 1.372795 8.033097 8.604813 23 C 2.362224 2.383384 8.694755 1.384711 1.383706 24 C 7.971777 7.886635 1.474045 9.323019 9.252090 25 C 5.019001 4.470623 7.296636 5.718549 5.228780 26 C 9.179118 9.243581 2.513140 10.542703 10.604351 27 C 8.195966 7.695522 2.492867 9.502208 9.067049 28 C 10.385912 10.254726 3.785257 11.744102 11.630071 29 C 9.525125 8.878558 3.772872 10.816423 10.241728 30 C 10.549136 10.098658 4.284327 11.876489 11.473077 31 C 11.899666 11.325415 5.712525 13.214463 12.692138 32 H 2.755460 3.864074 4.310968 3.981959 4.831197 33 H 4.160464 4.514130 3.664682 5.495572 5.774358 34 H 2.921073 4.138731 4.818776 4.198129 5.138448 35 H 4.574138 3.870078 4.146856 5.589136 5.013168 36 H 3.373373 3.036012 5.373529 4.152747 3.870973 37 H 4.548888 4.655580 4.299377 5.507409 5.595907 38 H 4.065480 2.945857 4.993419 5.127948 4.270480 39 H 3.350798 1.081249 6.700916 3.866003 2.141570 40 H 2.152939 3.866455 8.681392 1.081726 3.410044 41 H 3.837879 2.163970 8.987799 3.400308 1.082229 42 H 3.771242 4.846016 7.129967 4.475550 5.428764 43 H 7.597377 8.379480 2.217174 8.932457 9.625080 44 H 5.913099 5.041757 8.001950 6.515670 5.713705 45 H 9.288695 9.619390 2.743115 10.651860 10.952385 46 H 7.450701 6.749465 2.687645 8.713986 8.110658 47 H 11.308440 11.278266 4.656160 12.674068 12.651430 48 H 9.873049 8.971963 4.638305 11.113408 10.305351 21 22 23 24 25 21 C 0.000000 22 C 6.901094 0.000000 23 C 5.169860 8.875804 0.000000 24 C 7.858164 2.540266 9.867346 0.000000 25 C 2.101371 7.699670 5.782918 7.994573 0.000000 26 C 8.911850 3.026014 11.163613 1.405463 9.123628 27 C 8.021698 3.782918 9.857791 1.404552 7.801869 28 C 9.953485 4.409823 12.284457 2.429600 9.953055 29 C 9.162697 4.963629 11.106362 2.429786 8.752607 30 C 10.073963 5.223418 12.266177 2.810378 9.790093 31 C 11.301520 6.627284 13.546456 4.238587 10.868451 32 H 5.001831 4.212264 4.847431 5.696498 6.107744 33 H 3.198373 3.860929 6.153304 4.698371 3.874279 34 H 2.650561 4.634334 5.130510 6.087397 4.152375 35 H 6.465757 4.912527 5.740728 4.957550 6.610317 36 H 6.225494 5.796643 4.332909 6.433965 6.691747 37 H 7.057836 4.633740 5.943907 5.363223 7.667330 38 H 3.716167 5.721236 5.172403 5.696882 3.196740 39 H 4.745721 7.349300 3.364191 7.534891 4.395125 40 H 5.146143 8.522463 2.160964 10.025605 6.463270 41 H 5.861672 9.478527 2.144495 9.929326 5.694667 42 H 1.078942 6.966624 5.242202 8.242961 3.157929 43 H 7.629459 1.078170 9.839541 2.947076 8.496620 44 H 3.144237 8.517691 6.396991 8.559619 1.079281 45 H 9.066976 2.727572 11.389439 2.164785 9.505515 46 H 7.417114 4.056768 8.970175 2.149440 7.086288 47 H 10.806864 5.064404 13.265715 3.409701 10.868390 48 H 9.483959 5.903682 11.273951 3.409993 8.846560 26 27 28 29 30 26 C 0.000000 27 C 2.414687 0.000000 28 C 1.385600 2.789884 0.000000 29 C 2.789448 1.387257 2.426837 0.000000 30 C 2.415099 2.415339 1.404386 1.402708 0.000000 31 C 3.720709 3.721899 2.454678 2.454328 1.428209 32 H 6.810579 6.167555 8.083963 7.548774 8.414552 33 H 5.790218 5.004537 6.895522 6.248626 7.100326 34 H 7.118968 6.551592 8.341839 7.862415 8.678013 35 H 6.288446 4.769348 7.237863 5.959447 7.103345 36 H 7.717234 6.432306 8.787794 7.679116 8.778338 37 H 6.509717 5.582231 7.614728 6.835538 7.763935 38 H 7.030473 5.358460 7.895268 6.444774 7.646327 39 H 8.924028 7.164515 9.829242 8.257375 9.538851 40 H 11.184289 10.313807 12.433456 11.654138 12.656550 41 H 11.308214 9.615735 12.263779 10.716139 12.000912 42 H 9.226865 8.567560 10.347493 9.762929 10.598707 43 H 2.916632 4.322617 4.250854 5.320723 5.298122 44 H 9.687434 8.218163 10.406336 9.048733 10.118692 45 H 1.082651 3.403108 2.127891 3.871964 3.388326 46 H 3.393793 1.081486 3.871356 2.142427 3.396085 47 H 2.144714 3.872636 1.082757 3.408351 2.159188 48 H 3.872334 2.146403 3.408544 1.082888 2.157467 31 32 33 34 35 31 C 0.000000 32 H 9.816053 0.000000 33 H 8.418257 3.263467 0.000000 34 H 10.039782 2.641690 1.772361 0.000000 35 H 8.347229 3.059084 4.288654 4.780443 0.000000 36 H 10.062350 2.491132 4.735587 4.560562 1.773314 37 H 9.075280 2.465966 4.860938 4.902606 1.771049 38 H 8.817212 4.056289 2.611836 3.477747 3.515392 39 H 10.697801 4.328149 4.558685 4.599143 3.577888 40 H 14.020526 4.506520 6.171107 4.679487 6.455298 41 H 13.159742 5.806506 6.625039 6.134262 5.569534 42 H 11.871595 4.963018 3.584443 2.552657 6.892731 43 H 6.630914 5.141367 4.700522 5.411268 5.966583 44 H 11.101202 7.042542 4.768674 5.203602 7.216822 45 H 4.580618 6.833668 5.984024 7.129616 6.743704 46 H 4.594063 5.618929 4.523623 6.058679 3.926117 47 H 2.677962 8.953238 7.778423 9.173983 8.251175 48 H 2.677616 8.082351 6.738417 8.388491 6.178265 36 37 38 39 40 36 H 0.000000 37 H 1.768367 0.000000 38 H 4.025896 4.839626 0.000000 39 H 3.198809 4.736268 2.458602 0.000000 40 H 4.950362 6.147873 6.104355 4.947666 0.000000 41 H 4.537644 6.300200 4.812641 2.486949 4.298153 42 H 6.478736 7.228520 4.540697 5.392847 4.774327 43 H 6.826573 5.590982 6.715074 8.406975 9.352509 44 H 7.390781 8.423410 3.726510 4.804477 7.294956 45 H 8.013025 6.712130 7.545671 9.411768 11.204000 46 H 5.622892 4.990224 4.454409 6.158918 9.579962 47 H 9.763964 8.519720 8.921711 10.880970 13.324035 48 H 7.935303 7.254936 6.534059 8.244389 12.009615 41 42 43 44 45 41 H 0.000000 42 H 6.296968 0.000000 43 H 10.518649 7.622593 0.000000 44 H 5.999550 4.171653 9.315563 0.000000 45 H 11.726838 9.259939 2.255638 10.150799 0.000000 46 H 8.610811 8.028997 4.801823 7.476849 4.298177 47 H 13.307719 11.152623 4.694808 11.328893 2.447804 48 H 10.677887 10.173435 6.340385 9.025638 4.954830 46 47 48 46 H 0.000000 47 H 4.954109 0.000000 48 H 2.470624 4.303962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2703328 0.0616437 0.0586578 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 3073.3827692646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-12418.chk" B after Tr= 0.000001 -0.000032 -0.000143 Rot= 1.000000 -0.000036 -0.000002 0.000012 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.88D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 3569 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2276 2144. Error on total polarization charges = 0.02052 SCF Done: E(RB3LYP) = -1795.82344173 A.U. after 10 cycles NFock= 10 Conv=0.59D-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 0.000022762 -0.000015706 0.000085491 2 9 0.000015854 -0.000002088 0.000024881 3 9 0.000104461 0.000016365 0.000018627 4 8 -0.000044438 -0.000030190 0.000021880 5 7 0.000065211 -0.000058621 -0.000067421 6 7 -0.000033433 0.000000707 -0.000014415 7 7 -0.000022747 -0.000013589 0.000042083 8 7 -0.000029067 0.000011534 0.000041578 9 7 0.000062829 0.000026711 0.000016448 10 6 0.000027203 0.000063040 -0.000094506 11 6 0.000004469 -0.000035609 0.000037372 12 6 -0.000013108 -0.000003336 0.000036984 13 6 0.000009736 -0.000015015 0.000109804 14 6 -0.000003153 0.000015578 -0.000000060 15 6 0.000018250 0.000019698 -0.000093428 16 6 -0.000005263 0.000016682 -0.000071275 17 6 -0.000034458 -0.000004349 -0.000035422 18 6 0.000015590 -0.000001107 0.000021808 19 6 0.000057280 0.000004355 0.000016759 20 6 0.000085136 0.000027071 -0.000000558 21 6 -0.000042892 0.000068436 -0.000010366 22 6 -0.000008444 -0.000009386 -0.000034661 23 6 -0.000185514 -0.000031850 -0.000019168 24 6 -0.000016385 0.000005355 0.000012206 25 6 0.000006338 -0.000011035 0.000005128 26 6 -0.000011965 -0.000010314 0.000026421 27 6 0.000017684 -0.000009915 -0.000013487 28 6 0.000037915 0.000005342 0.000006147 29 6 -0.000015512 0.000013497 -0.000034053 30 6 0.000024997 0.000006449 0.000048024 31 6 -0.000098434 -0.000038651 -0.000052862 32 1 -0.000011584 0.000021775 -0.000015680 33 1 -0.000002430 -0.000009858 -0.000000985 34 1 -0.000002182 -0.000004620 0.000005573 35 1 0.000004042 0.000001480 -0.000010666 36 1 0.000006396 -0.000000206 0.000004161 37 1 0.000001349 0.000004224 0.000004414 38 1 0.000010763 -0.000014780 0.000008918 39 1 -0.000006238 -0.000001741 -0.000005114 40 1 -0.000003618 -0.000001173 0.000001360 41 1 -0.000006914 0.000001014 -0.000004419 42 1 0.000011050 -0.000005200 -0.000008343 43 1 -0.000012759 -0.000008027 0.000000732 44 1 0.000001590 -0.000005005 0.000007372 45 1 0.000008245 0.000010694 -0.000019268 46 1 -0.000001111 0.000001786 0.000000563 47 1 -0.000007035 -0.000000453 -0.000004679 48 1 -0.000000467 0.000000034 0.000006103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185514 RMS 0.000035021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107191 RMS 0.000016800 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= -2.74D-07 DEPred=-4.20D-07 R= 6.53D-01 Trust test= 6.53D-01 RLast= 8.35D-03 DXMaxT set to 3.65D-01 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00157 0.00254 0.00317 0.00631 0.00754 Eigenvalues --- 0.00879 0.01050 0.01199 0.01474 0.01491 Eigenvalues --- 0.01620 0.01644 0.01744 0.01765 0.01942 Eigenvalues --- 0.02042 0.02052 0.02112 0.02118 0.02139 Eigenvalues --- 0.02144 0.02154 0.02156 0.02162 0.02186 Eigenvalues --- 0.02195 0.02227 0.02239 0.02280 0.02284 Eigenvalues --- 0.02291 0.02357 0.02446 0.02471 0.02522 Eigenvalues --- 0.02908 0.03575 0.03903 0.04736 0.04890 Eigenvalues --- 0.05264 0.05472 0.05496 0.05635 0.05808 Eigenvalues --- 0.06373 0.07026 0.07794 0.09424 0.12840 Eigenvalues --- 0.14822 0.15949 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16011 Eigenvalues --- 0.16019 0.16025 0.16057 0.16103 0.17140 Eigenvalues --- 0.17366 0.18731 0.19328 0.21842 0.22162 Eigenvalues --- 0.22540 0.23022 0.23278 0.23652 0.24040 Eigenvalues --- 0.24054 0.24426 0.24690 0.24943 0.24992 Eigenvalues --- 0.25003 0.25042 0.25073 0.25398 0.25650 Eigenvalues --- 0.26101 0.26975 0.27767 0.28545 0.29373 Eigenvalues --- 0.30805 0.31383 0.32170 0.32352 0.34570 Eigenvalues --- 0.34680 0.34729 0.34829 0.35011 0.35194 Eigenvalues --- 0.35304 0.35621 0.35633 0.35667 0.35726 Eigenvalues --- 0.35787 0.35793 0.35859 0.36092 0.36216 Eigenvalues --- 0.36309 0.38060 0.40994 0.41417 0.41942 Eigenvalues --- 0.42620 0.42797 0.43784 0.45080 0.45366 Eigenvalues --- 0.46231 0.46493 0.46979 0.47180 0.47435 Eigenvalues --- 0.47609 0.48111 0.48354 0.48684 0.50504 Eigenvalues --- 0.51825 0.52629 0.53493 0.54066 0.59006 Eigenvalues --- 0.61182 0.65339 1.30793 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-5.24877370D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87536 0.25558 0.05385 -0.13084 -0.05898 RFO-DIIS coefs: -0.01162 0.02070 -0.00158 -0.00246 Iteration 1 RMS(Cart)= 0.00117834 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33078 0.00007 -0.00015 0.00032 0.00017 3.33095 R2 3.25402 -0.00002 -0.00001 0.00004 0.00003 3.25406 R3 2.57956 0.00003 -0.00006 0.00010 0.00004 2.57960 R4 2.56376 -0.00011 0.00014 -0.00034 -0.00020 2.56355 R5 2.68105 -0.00006 0.00013 -0.00022 -0.00009 2.68096 R6 1.84166 -0.00002 0.00003 -0.00004 -0.00002 1.84164 R7 2.57228 -0.00005 0.00010 -0.00017 -0.00007 2.57221 R8 2.75841 -0.00000 0.00006 -0.00010 -0.00004 2.75837 R9 2.54254 0.00006 -0.00011 0.00023 0.00012 2.54266 R10 2.45146 -0.00002 0.00006 -0.00011 -0.00005 2.45140 R11 2.61340 0.00002 0.00002 -0.00001 0.00001 2.61341 R12 2.50190 0.00001 -0.00002 0.00005 0.00003 2.50192 R13 2.50577 -0.00002 0.00011 -0.00019 -0.00008 2.50569 R14 2.56614 0.00001 0.00001 -0.00002 -0.00001 2.56613 R15 2.18620 0.00006 -0.00000 0.00001 0.00001 2.18621 R16 2.97168 0.00000 0.00008 0.00003 0.00011 2.97179 R17 2.93634 0.00000 0.00002 -0.00000 0.00002 2.93636 R18 2.91756 -0.00004 0.00004 -0.00004 -0.00000 2.91756 R19 2.90854 -0.00001 0.00002 -0.00003 -0.00001 2.90853 R20 2.85790 -0.00001 0.00006 -0.00006 -0.00000 2.85790 R21 2.06226 -0.00001 -0.00002 -0.00000 -0.00002 2.06224 R22 2.06028 -0.00000 -0.00001 0.00000 -0.00000 2.06027 R23 2.05532 0.00001 -0.00001 0.00001 -0.00000 2.05532 R24 2.63749 -0.00006 0.00007 -0.00012 -0.00005 2.63744 R25 2.64386 0.00003 -0.00003 0.00007 0.00004 2.64390 R26 2.05815 0.00001 -0.00002 0.00002 0.00000 2.05815 R27 2.06245 -0.00001 0.00001 -0.00003 -0.00002 2.06243 R28 2.06347 -0.00000 -0.00000 -0.00000 -0.00001 2.06347 R29 2.61741 -0.00002 -0.00000 -0.00005 -0.00005 2.61736 R30 2.63252 -0.00004 0.00004 -0.00009 -0.00005 2.63247 R31 2.04327 -0.00000 -0.00000 0.00000 -0.00000 2.04326 R32 2.59421 -0.00001 0.00000 -0.00002 -0.00002 2.59419 R33 2.78554 -0.00000 0.00002 0.00002 0.00004 2.78558 R34 2.61672 0.00003 -0.00001 0.00009 0.00007 2.61680 R35 2.04417 0.00000 0.00000 0.00001 0.00001 2.04418 R36 2.61482 0.00004 -0.00005 0.00010 0.00005 2.61487 R37 2.04512 0.00001 -0.00000 0.00002 0.00002 2.04514 R38 2.03890 -0.00001 0.00001 -0.00003 -0.00002 2.03889 R39 2.03745 -0.00001 0.00001 -0.00002 -0.00001 2.03744 R40 2.65594 0.00002 0.00001 0.00000 0.00001 2.65595 R41 2.65422 0.00001 0.00003 0.00002 0.00006 2.65427 R42 2.03954 -0.00001 0.00002 -0.00004 -0.00001 2.03953 R43 2.61841 0.00002 -0.00003 0.00003 -0.00000 2.61840 R44 2.04591 -0.00002 0.00001 -0.00003 -0.00002 2.04589 R45 2.62154 -0.00001 -0.00001 -0.00003 -0.00004 2.62150 R46 2.04371 -0.00000 -0.00002 0.00000 -0.00002 2.04370 R47 2.65391 0.00000 0.00003 -0.00000 0.00002 2.65393 R48 2.04611 -0.00001 0.00001 -0.00001 -0.00000 2.04611 R49 2.65073 0.00001 -0.00000 0.00001 0.00001 2.65074 R50 2.04636 -0.00001 0.00001 -0.00000 0.00001 2.04637 R51 2.69892 -0.00002 -0.00002 -0.00001 -0.00003 2.69890 A1 1.55894 -0.00002 0.00008 -0.00014 -0.00006 1.55888 A2 1.88927 -0.00000 -0.00003 -0.00001 -0.00004 1.88923 A3 2.10525 0.00003 0.00009 -0.00001 0.00008 2.10533 A4 1.90566 -0.00003 0.00001 -0.00007 -0.00006 1.90560 A5 2.27228 -0.00000 -0.00010 0.00008 -0.00003 2.27225 A6 1.96566 -0.00001 0.00001 0.00001 0.00002 1.96568 A7 1.79777 0.00001 0.00015 -0.00015 0.00000 1.79777 A8 1.79865 -0.00004 0.00023 -0.00028 -0.00005 1.79860 A9 1.87097 -0.00001 0.00003 -0.00003 0.00001 1.87098 A10 1.90194 0.00003 -0.00011 0.00023 0.00012 1.90206 A11 1.92543 -0.00001 -0.00007 0.00013 0.00007 1.92550 A12 1.92227 -0.00001 0.00012 -0.00019 -0.00007 1.92221 A13 1.90810 0.00001 0.00003 -0.00014 -0.00011 1.90799 A14 1.93411 -0.00002 -0.00001 -0.00001 -0.00002 1.93409 A15 1.94939 0.00001 0.00005 -0.00005 0.00000 1.94939 A16 1.98221 0.00001 0.00011 -0.00010 0.00000 1.98222 A17 1.85365 -0.00002 0.00002 -0.00013 -0.00011 1.85354 A18 1.92243 -0.00002 0.00007 -0.00015 -0.00007 1.92236 A19 1.88811 0.00001 -0.00015 0.00024 0.00009 1.88820 A20 1.86233 0.00001 -0.00013 0.00023 0.00010 1.86243 A21 1.96119 -0.00000 0.00002 -0.00004 -0.00002 1.96117 A22 1.88636 0.00001 -0.00001 0.00013 0.00011 1.88648 A23 1.87189 -0.00000 -0.00006 0.00001 -0.00006 1.87184 A24 1.89654 -0.00001 0.00008 -0.00017 -0.00009 1.89646 A25 1.94493 0.00000 -0.00001 0.00003 0.00002 1.94494 A26 1.90133 0.00000 -0.00002 0.00005 0.00004 1.90136 A27 2.15141 0.00001 -0.00006 0.00009 0.00004 2.15145 A28 2.10908 -0.00001 0.00004 -0.00006 -0.00003 2.10906 A29 2.02265 0.00000 0.00002 -0.00003 -0.00001 2.02264 A30 1.93352 0.00001 0.00004 -0.00005 -0.00001 1.93351 A31 1.93263 0.00000 -0.00001 0.00002 0.00001 1.93264 A32 1.91401 -0.00001 0.00001 -0.00007 -0.00007 1.91394 A33 1.89943 -0.00000 -0.00002 0.00006 0.00004 1.89947 A34 1.89517 0.00000 -0.00000 0.00004 0.00003 1.89520 A35 1.88808 0.00000 -0.00002 0.00001 -0.00000 1.88808 A36 1.97701 0.00001 -0.00004 0.00004 -0.00000 1.97701 A37 2.10120 -0.00001 0.00002 0.00005 0.00007 2.10127 A38 2.20431 0.00000 0.00001 -0.00009 -0.00008 2.20423 A39 2.08504 -0.00002 0.00003 -0.00005 -0.00002 2.08502 A40 2.03267 0.00000 -0.00000 0.00001 0.00001 2.03268 A41 2.16548 0.00001 -0.00003 0.00004 0.00001 2.16549 A42 2.13598 0.00000 0.00000 0.00000 0.00000 2.13598 A43 2.06412 0.00001 0.00004 -0.00007 -0.00003 2.06409 A44 2.08305 -0.00001 -0.00005 0.00007 0.00002 2.08308 A45 1.99648 0.00000 0.00000 -0.00001 -0.00001 1.99648 A46 2.08246 -0.00001 0.00009 -0.00009 -0.00000 2.08246 A47 2.20424 0.00001 -0.00009 0.00010 0.00001 2.20425 A48 2.04286 0.00001 -0.00003 0.00008 0.00005 2.04290 A49 2.11311 -0.00000 0.00001 0.00001 0.00002 2.11313 A50 2.12722 -0.00001 0.00002 -0.00009 -0.00007 2.12715 A51 2.06400 0.00001 -0.00005 0.00009 0.00004 2.06404 A52 2.11880 0.00000 -0.00001 0.00004 0.00003 2.11883 A53 2.10039 -0.00001 0.00006 -0.00014 -0.00008 2.10031 A54 1.92603 0.00003 -0.00015 0.00020 0.00006 1.92609 A55 2.14729 -0.00003 0.00006 -0.00011 -0.00006 2.14723 A56 2.20986 -0.00001 0.00009 -0.00009 -0.00000 2.20986 A57 1.92664 0.00002 -0.00005 0.00010 0.00004 1.92668 A58 2.10249 -0.00002 0.00005 -0.00009 -0.00004 2.10245 A59 2.25405 0.00000 0.00001 -0.00001 -0.00000 2.25405 A60 2.06550 0.00002 -0.00005 0.00011 0.00006 2.06556 A61 2.08227 0.00001 -0.00003 0.00007 0.00004 2.08231 A62 2.13542 -0.00003 0.00009 -0.00018 -0.00010 2.13532 A63 2.12137 0.00002 -0.00009 0.00009 0.00001 2.12138 A64 2.09396 -0.00002 0.00008 -0.00011 -0.00003 2.09393 A65 2.06786 -0.00000 0.00001 0.00002 0.00002 2.06788 A66 1.99666 0.00002 -0.00025 0.00030 0.00005 1.99670 A67 2.12697 -0.00001 0.00012 -0.00016 -0.00005 2.12693 A68 2.15955 -0.00001 0.00014 -0.00014 0.00000 2.15955 A69 2.11238 -0.00000 -0.00001 -0.00000 -0.00001 2.11237 A70 2.10094 0.00001 0.00000 0.00003 0.00003 2.10097 A71 2.06985 -0.00001 0.00000 -0.00002 -0.00002 2.06983 A72 2.11171 0.00001 0.00001 -0.00002 -0.00001 2.11170 A73 2.07877 -0.00001 0.00005 -0.00009 -0.00004 2.07873 A74 2.09270 -0.00000 -0.00006 0.00011 0.00005 2.09275 A75 2.09279 -0.00001 -0.00000 -0.00002 -0.00003 2.09277 A76 2.09720 0.00000 -0.00003 0.00005 0.00002 2.09722 A77 2.09319 0.00001 0.00004 -0.00003 0.00001 2.09319 A78 2.09317 -0.00001 -0.00003 0.00001 -0.00002 2.09315 A79 2.09735 0.00001 -0.00001 0.00003 0.00002 2.09736 A80 2.09267 0.00000 0.00004 -0.00004 0.00000 2.09267 A81 2.08846 0.00002 0.00003 0.00002 0.00005 2.08850 A82 2.09658 0.00001 -0.00000 -0.00002 -0.00002 2.09656 A83 2.09814 -0.00002 -0.00003 0.00000 -0.00002 2.09812 A84 3.14200 -0.00008 -0.00026 -0.00116 -0.00142 3.14057 A85 3.14159 -0.00003 -0.00023 0.00010 -0.00013 3.14146 D1 0.00893 0.00000 0.00000 0.00025 0.00025 0.00918 D2 3.11368 -0.00000 -0.00013 0.00018 0.00005 3.11373 D3 -0.00591 0.00000 0.00006 -0.00027 -0.00021 -0.00612 D4 3.13228 0.00000 0.00010 -0.00008 0.00001 3.13229 D5 -2.77390 0.00001 -0.00110 0.00056 -0.00054 -2.77444 D6 -0.69386 0.00001 -0.00099 0.00045 -0.00055 -0.69441 D7 1.43322 0.00000 -0.00112 0.00067 -0.00045 1.43277 D8 3.14093 0.00000 0.00035 0.00016 0.00051 3.14144 D9 -0.00319 0.00000 0.00012 0.00000 0.00012 -0.00307 D10 -1.00801 -0.00000 0.00045 -0.00016 0.00029 -1.00772 D11 1.08452 -0.00000 0.00055 -0.00030 0.00025 1.08477 D12 3.13204 0.00000 0.00050 -0.00017 0.00032 3.13236 D13 2.13671 0.00000 0.00073 0.00004 0.00077 2.13748 D14 -2.05395 0.00000 0.00084 -0.00011 0.00073 -2.05322 D15 -0.00643 0.00000 0.00078 0.00002 0.00080 -0.00563 D16 -0.00043 -0.00000 -0.00016 0.00013 -0.00003 -0.00046 D17 -3.13705 0.00000 -0.00008 0.00006 -0.00002 -3.13708 D18 3.13832 -0.00001 -0.00042 -0.00005 -0.00047 3.13785 D19 0.00169 -0.00000 -0.00034 -0.00012 -0.00046 0.00123 D20 -0.00932 -0.00000 -0.00006 -0.00016 -0.00022 -0.00954 D21 -3.11148 -0.00000 0.00008 -0.00009 -0.00001 -3.11150 D22 0.00471 0.00000 0.00012 -0.00006 0.00006 0.00476 D23 -3.13430 0.00000 -0.00004 0.00011 0.00007 -3.13423 D24 0.00589 0.00000 -0.00005 -0.00014 -0.00018 0.00571 D25 -3.13898 -0.00000 0.00001 0.00002 0.00003 -3.13896 D26 0.00376 0.00000 0.00012 -0.00020 -0.00008 0.00368 D27 3.14016 -0.00000 0.00004 -0.00012 -0.00008 3.14008 D28 -0.00618 -0.00000 -0.00004 0.00021 0.00017 -0.00601 D29 3.13877 -0.00000 -0.00010 0.00005 -0.00005 3.13872 D30 -0.91781 0.00002 -0.00043 0.00012 -0.00031 -0.91811 D31 1.26925 0.00000 -0.00020 -0.00020 -0.00040 1.26885 D32 -2.97258 0.00001 -0.00029 -0.00006 -0.00035 -2.97293 D33 -2.98471 -0.00001 -0.00039 -0.00004 -0.00042 -2.98513 D34 -0.79765 -0.00002 -0.00016 -0.00036 -0.00052 -0.79817 D35 1.24370 -0.00002 -0.00025 -0.00022 -0.00047 1.24323 D36 1.16940 0.00001 -0.00047 0.00019 -0.00028 1.16912 D37 -2.92672 -0.00000 -0.00024 -0.00013 -0.00038 -2.92710 D38 -0.88537 0.00001 -0.00033 0.00001 -0.00032 -0.88570 D39 1.14286 0.00001 0.00028 0.00008 0.00036 1.14322 D40 -0.94375 -0.00000 0.00023 0.00006 0.00029 -0.94346 D41 -3.03888 0.00000 0.00021 0.00008 0.00029 -3.03859 D42 -3.09254 0.00001 0.00033 0.00007 0.00041 -3.09213 D43 1.10404 0.00000 0.00028 0.00005 0.00034 1.10438 D44 -0.99109 0.00001 0.00026 0.00008 0.00033 -0.99076 D45 -0.97895 0.00000 0.00045 -0.00024 0.00021 -0.97874 D46 -3.06556 -0.00000 0.00040 -0.00026 0.00014 -3.06542 D47 1.12250 -0.00000 0.00037 -0.00023 0.00014 1.12264 D48 -3.10222 -0.00001 0.00054 -0.00028 0.00026 -3.10196 D49 0.04984 -0.00001 0.00035 -0.00000 0.00035 0.05018 D50 1.12766 -0.00000 0.00052 -0.00024 0.00028 1.12794 D51 -2.00347 -0.00000 0.00033 0.00004 0.00036 -2.00311 D52 -0.99428 0.00002 0.00035 0.00010 0.00045 -0.99383 D53 2.15778 0.00002 0.00016 0.00037 0.00053 2.15831 D54 1.12921 0.00000 0.00035 -0.00033 0.00002 1.12923 D55 -0.97998 0.00000 0.00035 -0.00038 -0.00003 -0.98001 D56 -3.06231 0.00000 0.00038 -0.00036 0.00001 -3.06230 D57 -1.09057 0.00000 0.00012 -0.00004 0.00007 -1.09050 D58 3.08342 -0.00000 0.00012 -0.00009 0.00002 3.08345 D59 1.00110 0.00000 0.00014 -0.00008 0.00006 1.00116 D60 -3.12001 -0.00001 0.00031 -0.00037 -0.00006 -3.12007 D61 1.05398 -0.00001 0.00032 -0.00042 -0.00011 1.05388 D62 -1.02834 -0.00001 0.00034 -0.00041 -0.00007 -1.02841 D63 1.92041 -0.00000 -0.00025 0.00025 -0.00000 1.92041 D64 -1.26317 -0.00000 -0.00040 0.00018 -0.00023 -1.26339 D65 -2.16138 -0.00000 -0.00004 -0.00002 -0.00006 -2.16144 D66 0.93823 -0.00000 -0.00019 -0.00009 -0.00028 0.93794 D67 -0.11586 0.00001 -0.00025 0.00032 0.00007 -0.11579 D68 2.98374 0.00000 -0.00040 0.00025 -0.00016 2.98359 D69 0.00747 0.00000 -0.00005 0.00008 0.00003 0.00751 D70 -3.13485 0.00000 -0.00011 0.00019 0.00008 -3.13477 D71 3.13908 0.00000 0.00014 -0.00018 -0.00005 3.13903 D72 -0.00325 0.00000 0.00007 -0.00007 0.00000 -0.00325 D73 3.13482 0.00000 0.00006 -0.00011 -0.00005 3.13478 D74 0.00247 0.00000 0.00007 -0.00014 -0.00007 0.00240 D75 0.00296 0.00000 -0.00011 0.00014 0.00003 0.00299 D76 -3.12940 0.00000 -0.00011 0.00012 0.00001 -3.12939 D77 -3.14073 -0.00000 -0.00006 0.00007 0.00002 -3.14072 D78 0.00139 -0.00000 -0.00005 0.00009 0.00003 0.00142 D79 0.00157 -0.00000 0.00000 -0.00004 -0.00003 0.00154 D80 -3.13949 -0.00000 0.00001 -0.00003 -0.00002 -3.13951 D81 -0.00108 -0.00000 0.00008 -0.00011 -0.00003 -0.00111 D82 -3.14037 0.00000 0.00002 -0.00002 0.00001 -3.14037 D83 3.13118 -0.00000 0.00007 -0.00008 -0.00001 3.13116 D84 -0.00811 -0.00000 0.00002 0.00001 0.00003 -0.00809 D85 0.00217 -0.00000 -0.00011 0.00025 0.00013 0.00230 D86 -3.13565 -0.00000 -0.00015 0.00004 -0.00011 -3.13575 D87 3.14096 -0.00000 0.00005 0.00006 0.00011 3.14108 D88 0.00315 -0.00000 0.00002 -0.00014 -0.00013 0.00302 D89 -3.03345 -0.00001 -0.00044 -0.00079 -0.00123 -3.03468 D90 0.10937 -0.00001 -0.00038 -0.00092 -0.00130 0.10807 D91 0.11107 -0.00001 -0.00061 -0.00060 -0.00121 0.10985 D92 -3.02930 -0.00001 -0.00055 -0.00073 -0.00128 -3.03058 D93 -3.14138 -0.00000 0.00006 -0.00011 -0.00005 -3.14143 D94 0.00056 0.00000 -0.00005 0.00008 0.00003 0.00059 D95 -0.00032 -0.00000 0.00006 -0.00013 -0.00007 -0.00039 D96 -3.14157 0.00000 -0.00005 0.00007 0.00001 -3.14156 D97 3.14116 0.00000 -0.00010 0.00019 0.00009 3.14124 D98 -0.00078 0.00000 0.00001 -0.00001 0.00000 -0.00078 D99 -0.00271 0.00000 -0.00005 0.00010 0.00005 -0.00266 D100 3.13854 -0.00000 0.00006 -0.00010 -0.00004 3.13850 D101 -3.13602 -0.00000 0.00001 -0.00011 -0.00010 -3.13612 D102 0.01262 -0.00000 -0.00003 -0.00013 -0.00016 0.01246 D103 0.00437 0.00000 -0.00005 0.00002 -0.00003 0.00434 D104 -3.13018 -0.00000 -0.00009 -0.00000 -0.00009 -3.13028 D105 3.13699 0.00000 -0.00001 0.00008 0.00008 3.13707 D106 -0.00327 0.00000 -0.00001 0.00008 0.00007 -0.00320 D107 -0.00341 -0.00000 0.00005 -0.00004 0.00001 -0.00340 D108 3.13951 -0.00000 0.00005 -0.00005 -0.00000 3.13951 D109 -0.00239 -0.00000 0.00002 0.00001 0.00003 -0.00237 D110 -3.14032 0.00000 -0.00001 0.00001 -0.00001 -3.14033 D111 3.13228 0.00000 0.00006 0.00003 0.00009 3.13237 D112 -0.00565 0.00000 0.00003 0.00003 0.00006 -0.00559 D113 0.00050 0.00000 -0.00002 0.00003 0.00001 0.00051 D114 -3.13992 -0.00000 -0.00001 0.00001 -0.00000 -3.13992 D115 3.14075 0.00000 -0.00002 0.00004 0.00002 3.14077 D116 0.00033 -0.00000 -0.00000 0.00001 0.00001 0.00034 D117 -0.00061 0.00000 0.00001 -0.00002 -0.00001 -0.00061 D118 3.14152 0.00000 -0.00002 0.00001 -0.00001 3.14151 D119 3.13733 0.00000 0.00005 -0.00002 0.00003 3.13736 D120 -0.00374 0.00000 0.00001 0.00001 0.00003 -0.00371 D121 0.00154 -0.00000 -0.00001 -0.00000 -0.00001 0.00153 D122 -3.14058 -0.00000 0.00002 -0.00003 -0.00001 -3.14059 D123 -3.14122 -0.00000 -0.00003 0.00003 -0.00000 -3.14122 D124 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.006627 0.001800 NO RMS Displacement 0.001178 0.001200 YES Predicted change in Energy=-2.130192D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748467 -1.699674 2.557357 2 9 0 -3.578506 -1.135523 1.755201 3 9 0 -7.061350 -1.207241 -1.388051 4 8 0 -0.920822 0.294572 -1.309692 5 7 0 -2.139673 2.082575 0.701809 6 7 0 1.561349 -1.012948 0.219751 7 7 0 -1.827617 2.806024 -0.408141 8 7 0 -3.452718 3.838061 0.765045 9 7 0 8.713348 0.918948 -1.612604 10 6 0 -1.588314 -0.202828 -0.160879 11 6 0 -0.888025 -1.554036 0.235240 12 6 0 -1.448537 0.829985 0.991609 13 6 0 -3.074906 -0.472065 -0.479009 14 6 0 -0.809681 -2.524896 -0.956488 15 6 0 0.482682 -1.368301 0.846647 16 6 0 -3.991828 -0.922989 0.471691 17 6 0 -3.577709 -0.282404 -1.770783 18 6 0 2.667489 -0.966373 1.048521 19 6 0 -5.326568 -1.177196 0.202976 20 6 0 -4.910900 -0.523022 -2.095245 21 6 0 -3.110204 2.716879 1.384556 22 6 0 2.412550 -1.306483 2.353844 23 6 0 -5.758696 -0.966631 -1.095661 24 6 0 3.972287 -0.569606 0.489103 25 6 0 -2.644354 3.844807 -0.326054 26 6 0 5.149178 -0.627948 1.255176 27 6 0 4.058877 -0.119085 -0.838444 28 6 0 6.369127 -0.246236 0.720474 29 6 0 5.274959 0.264601 -1.384666 30 6 0 6.441235 0.204683 -0.607611 31 6 0 7.696235 0.599372 -1.163429 32 1 0 -1.515527 -2.008251 1.003905 33 1 0 -0.390780 1.052226 1.134448 34 1 0 -1.857098 0.444195 1.922831 35 1 0 -0.173195 -2.121140 -1.742657 36 1 0 -1.802876 -2.711777 -1.368517 37 1 0 -0.392736 -3.478647 -0.626571 38 1 0 -1.094517 1.251423 -1.373115 39 1 0 -2.897557 0.055337 -2.540474 40 1 0 -5.995996 -1.524208 0.978600 41 1 0 -5.282720 -0.372019 -3.100327 42 1 0 -3.524121 2.338738 2.306390 43 1 0 3.089875 -1.345604 3.191784 44 1 0 -2.651227 4.624534 -1.072250 45 1 0 5.119458 -0.980373 2.278416 46 1 0 3.159798 -0.072022 -1.437641 47 1 0 7.267282 -0.297969 1.322970 48 1 0 5.326165 0.611354 -2.409260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436712 0.000000 3 F 8.763673 4.692054 0.000000 4 O 4.660216 4.301398 6.321998 0.000000 5 N 5.107820 3.679134 6.278001 2.954435 0.000000 6 N 2.568418 5.365700 8.773467 3.195306 4.848939 7 N 5.977601 4.825086 6.667719 2.818237 1.361157 8 N 7.178359 5.072747 6.566057 4.824038 2.193129 9 N 9.364031 12.909401 15.918925 9.659132 11.157894 10 C 3.884572 2.915844 5.698150 1.418705 2.504255 11 C 2.844564 3.118353 6.392596 2.409407 3.874177 12 C 3.698320 2.997176 6.427809 2.420979 1.459669 13 C 5.034355 2.384425 4.154344 2.432662 2.965666 14 C 3.931402 4.117038 6.403579 2.843678 5.074210 15 C 1.762662 4.168081 7.869703 3.063457 4.336619 16 C 5.236758 1.365065 3.600195 3.753245 3.537915 17 C 6.281501 3.627723 3.624578 2.757635 3.711439 18 C 2.548915 6.288121 10.032209 4.475168 5.703078 19 C 6.536218 2.338131 2.354089 4.885168 4.585983 20 C 7.420219 4.120238 2.364892 4.148044 4.721477 21 C 5.980865 3.898420 6.220741 4.233194 1.345517 22 C 1.721973 6.023318 10.186580 5.205405 5.910809 23 C 7.498338 3.592933 1.356573 5.004145 5.062201 24 C 3.993463 7.677092 11.210326 5.284409 6.665985 25 C 7.111017 5.477951 6.794179 4.067220 2.101587 26 C 4.712805 8.756719 12.506767 6.653908 7.796185 27 C 4.998854 8.129560 11.186849 5.019023 6.755864 28 C 6.089208 10.040762 13.628907 7.586660 8.821757 29 C 6.315620 9.497523 12.423801 6.196307 7.914238 30 C 6.786104 10.381437 13.598618 7.396005 8.881050 31 C 8.209832 11.774890 14.869452 8.623687 10.120479 32 H 2.762988 2.362622 6.092554 3.318041 4.149177 33 H 3.300834 3.915760 7.480955 2.613198 2.075433 34 H 3.433331 2.342403 6.385407 3.368709 2.062773 35 H 4.417830 4.980220 6.957559 2.565554 5.245347 36 H 4.790218 3.923653 5.469512 3.133626 5.233115 37 H 3.821582 4.616514 7.085870 3.870751 5.978593 38 H 5.249207 4.653394 6.453553 0.974555 2.467483 39 H 6.508566 4.509397 4.501039 2.340841 3.898265 40 H 6.929000 2.568744 2.614666 5.856759 5.287411 41 H 8.375397 5.202253 2.606340 4.762024 5.509992 42 H 5.884451 3.518132 6.223733 4.902227 2.134713 43 H 2.451542 6.824604 11.137388 6.248132 6.730569 44 H 8.045346 6.483254 7.318368 4.668967 3.141740 45 H 4.438554 8.715067 12.722677 7.140377 8.035068 46 H 4.942042 7.531933 10.284116 4.099051 6.107694 47 H 6.781110 10.886664 14.611164 8.621315 9.723356 48 H 7.138870 9.984362 12.561874 6.350925 8.220826 6 7 8 9 10 6 N 0.000000 7 N 5.144307 0.000000 8 N 6.997893 2.254422 0.000000 9 N 7.631568 10.776072 12.735289 0.000000 10 C 3.274378 3.028464 4.545560 10.463753 0.000000 11 C 2.508475 4.506317 5.994418 10.085461 1.572602 12 C 3.612698 2.451067 3.621683 10.490650 1.553857 13 C 4.719712 3.508079 4.501955 11.924046 1.543908 14 C 3.048164 5.454868 7.101868 10.147838 2.575123 15 C 1.297227 4.933251 6.526885 8.889504 2.581174 16 C 5.559617 4.400392 4.800447 13.006094 2.587596 17 C 5.559302 3.802368 4.839863 12.350641 2.560432 18 C 1.382959 6.046390 7.785877 6.869383 4.489712 19 C 6.889896 5.336868 5.383311 14.311163 3.880248 20 C 6.891244 4.841022 5.415404 13.708841 3.857962 21 C 6.090303 2.206069 1.325956 12.329311 3.637198 22 C 2.316259 6.520759 7.961908 7.770798 4.852711 23 C 7.437440 5.491720 5.644893 14.603516 4.341578 24 C 2.466115 6.770437 8.639118 5.395426 5.610462 25 C 6.448537 1.323959 1.357937 11.798867 4.186389 26 C 3.754044 7.952010 9.704539 4.829115 6.897807 27 C 2.855943 6.587278 8.640268 4.831246 5.688310 28 C 4.894211 8.819109 10.637298 3.506604 8.006219 29 C 4.242309 7.606511 9.672808 3.507512 6.987178 30 C 5.097101 8.670679 10.629013 2.585088 8.052285 31 C 6.492271 9.805281 11.768911 1.156895 9.372912 32 H 3.327565 5.026780 6.163531 10.956481 2.149784 33 H 2.985368 2.742242 4.156056 9.510478 2.164976 34 H 4.087729 3.318515 3.924895 11.156119 2.198348 35 H 2.843902 5.366096 7.249545 9.393066 2.860857 36 H 4.089820 5.600809 7.083392 11.128014 2.792714 37 H 3.257972 6.450092 8.051975 10.160308 3.518134 38 H 3.836434 1.971140 4.101650 9.816420 1.956579 39 H 5.351815 3.641138 5.054073 11.679892 2.728229 40 H 7.612536 6.168415 5.938669 15.134336 4.740477 41 H 7.633806 5.411613 6.001231 14.133995 4.724152 42 H 6.438157 3.234991 2.151467 12.927875 4.036623 43 H 3.358575 7.374090 8.692811 7.735229 5.867857 44 H 7.155158 2.103890 2.153273 11.965656 5.026312 45 H 4.110875 8.355611 9.949361 5.627033 7.179759 46 H 2.487434 5.849558 7.991617 5.643984 4.918516 47 H 5.855421 9.764667 11.503757 3.491359 8.979557 48 H 4.870718 7.745815 9.877076 3.493177 7.316292 11 12 13 14 15 11 C 0.000000 12 C 2.563168 0.000000 13 C 2.542295 2.550123 0.000000 14 C 1.539130 3.931723 3.094082 0.000000 15 C 1.512334 2.929690 3.900902 2.501841 0.000000 16 C 3.176117 3.132341 1.395675 3.838210 4.512220 17 C 3.588255 3.660818 1.399093 3.654288 4.951453 18 C 3.694382 4.491305 5.962617 4.305783 2.230624 19 C 4.454629 4.437324 2.456073 4.854166 5.847925 20 C 4.762108 4.831899 2.446566 4.703643 6.201608 21 C 4.949720 2.544781 3.693709 6.184585 5.466889 22 C 3.929830 4.618244 6.231652 4.777614 2.449460 23 C 5.083284 5.114880 2.797782 5.190406 6.548947 24 C 4.965499 5.621094 7.114048 5.364709 3.597651 25 C 5.705020 3.500766 4.340985 6.658572 6.191129 26 C 6.192393 6.762018 8.406382 6.633089 4.742489 27 C 5.261532 5.880599 7.151549 5.431824 4.145991 28 C 7.389997 7.896053 9.522580 7.716202 5.993762 29 C 6.626757 7.153443 8.431082 6.707270 5.532725 30 C 7.584295 8.074467 9.541041 7.755520 6.331943 31 C 8.960075 9.398097 10.845916 9.063910 7.742576 32 H 1.091291 2.839053 2.643967 2.146690 2.104069 33 H 2.801505 1.090250 3.482993 4.164527 2.589346 34 H 2.789264 1.087626 2.844543 4.266504 3.149267 35 H 2.178225 4.220409 3.568779 1.089126 2.775147 36 H 2.179301 4.270812 2.724995 1.091389 3.454802 37 H 2.166139 4.722027 4.031793 1.091939 2.718509 38 H 3.240378 2.427934 2.773406 3.809894 3.778605 39 H 3.785880 3.895555 2.135238 3.677749 4.992529 40 H 5.161865 5.120720 3.429926 5.625283 6.481897 41 H 5.642385 5.734955 3.428667 5.407310 7.057694 42 H 5.137349 2.883233 3.982569 6.455191 5.650439 43 H 4.960674 5.492827 7.227885 5.814243 3.506799 44 H 6.556916 4.483813 5.148472 7.383701 7.029767 45 H 6.371303 6.933385 8.660795 6.928552 4.868279 46 H 4.623825 5.286930 6.320644 4.690933 3.750368 47 H 8.322854 8.794748 10.499443 8.682883 6.885005 48 H 7.092140 7.583555 8.687788 7.042387 6.162734 16 17 18 19 20 16 C 0.000000 17 C 2.368657 0.000000 18 C 6.684394 6.886130 0.000000 19 C 1.385049 2.784760 8.041415 0.000000 20 C 2.755690 1.393044 8.216557 2.425396 0.000000 21 C 3.854766 4.378404 6.860103 4.633812 5.084140 22 C 6.686226 7.344691 1.372784 8.033486 8.604715 23 C 2.362271 2.383414 8.694718 1.384750 1.383732 24 C 7.971969 7.886190 1.474065 9.323075 9.251596 25 C 5.018362 4.471271 7.297437 5.717924 5.229263 26 C 9.179264 9.243072 2.513169 10.542773 10.603843 27 C 8.196130 7.695022 2.492888 9.502144 9.066399 28 C 10.386013 10.254131 3.785279 11.744096 11.629440 29 C 9.525217 8.877951 3.772876 10.816273 10.240946 30 C 10.549186 10.097992 4.284308 11.876356 11.472296 31 C 11.899664 11.324673 5.712491 13.214260 12.691252 32 H 2.755560 3.863940 4.311047 3.981981 4.831065 33 H 4.160320 4.514213 3.665397 5.495450 5.774409 34 H 2.920971 4.138990 4.819337 4.198099 5.138691 35 H 4.573932 3.869425 4.146523 5.588719 5.012399 36 H 3.373075 3.035408 5.373330 4.152221 3.870218 37 H 4.548740 4.655024 4.299120 5.507044 5.595224 38 H 4.065192 2.945676 4.993559 5.127623 4.270235 39 H 3.350774 1.081249 6.700337 3.865974 2.141559 40 H 2.152931 3.866432 8.681708 1.081731 3.410034 41 H 3.837875 2.163973 8.987326 3.400301 1.082239 42 H 3.771437 4.847329 7.130360 4.476043 5.430214 43 H 7.597896 8.379388 2.217161 8.932965 9.625057 44 H 5.912358 5.042257 8.002791 6.514885 5.714016 45 H 9.288868 9.618933 2.743171 10.652025 10.951993 46 H 7.450868 6.749017 2.687607 8.713865 8.109994 47 H 11.308531 11.277650 4.656198 12.674088 12.650809 48 H 9.873149 8.971366 4.638322 11.113209 10.304509 21 22 23 24 25 21 C 0.000000 22 C 6.901288 0.000000 23 C 5.170515 8.876027 0.000000 24 C 7.859039 2.540280 9.867174 0.000000 25 C 2.101291 7.699995 5.782850 7.995715 0.000000 26 C 8.911902 3.025990 11.163461 1.405470 9.123868 27 C 8.023724 3.782989 9.857445 1.404581 7.804376 28 C 9.953832 4.409821 12.284194 2.429598 9.953628 29 C 9.164781 4.963683 11.105899 2.429788 8.755230 30 C 10.075210 5.223422 12.265744 2.810340 9.791717 31 C 11.302884 6.627278 13.545926 4.238533 10.870227 32 H 5.001474 4.212435 4.847436 5.696562 6.107481 33 H 3.198264 3.861229 6.153348 4.699272 3.874296 34 H 2.650492 4.634710 5.130711 6.088110 4.152279 35 H 6.466213 4.912338 5.740149 4.957119 6.611045 36 H 6.225658 5.796606 4.332262 6.433673 6.692056 37 H 7.057890 4.633659 5.943383 5.362897 7.667664 38 H 3.716895 5.721243 5.172167 5.697061 3.197495 39 H 4.747092 7.348887 3.364226 7.534165 4.396344 40 H 5.145815 8.523048 2.160963 10.025843 6.462348 41 H 5.863044 9.478311 2.144481 9.928655 5.695541 42 H 1.078933 6.966631 5.243352 8.243611 3.157846 43 H 7.629602 1.078167 9.839869 2.947084 8.496878 44 H 3.144154 8.518035 6.396721 8.560833 1.079274 45 H 9.066200 2.727523 11.389417 2.164803 9.504862 46 H 7.419952 4.056800 8.969772 2.149435 7.089806 47 H 10.806726 5.064408 13.265482 3.409709 10.868414 48 H 9.486759 5.903762 11.273408 3.410009 8.850093 26 27 28 29 30 26 C 0.000000 27 C 2.414735 0.000000 28 C 1.385600 2.789919 0.000000 29 C 2.789486 1.387238 2.426886 0.000000 30 C 2.415090 2.415314 1.404399 1.402714 0.000000 31 C 3.720680 3.721850 2.454660 2.454302 1.428194 32 H 6.810776 6.167428 8.084108 7.548631 8.414518 33 H 5.790397 5.006368 6.895921 6.250351 7.101375 34 H 7.119210 6.552914 8.342250 7.863715 8.678872 35 H 6.288425 4.768255 7.237697 5.958380 7.102708 36 H 7.717329 6.431421 8.787742 7.678205 8.777818 37 H 6.510013 5.581075 7.614841 6.834426 7.763403 38 H 7.030197 5.359256 7.895067 6.445476 7.646516 39 H 8.923216 7.163749 9.828334 8.256494 9.537887 40 H 11.184574 10.313898 12.433669 11.654153 12.656613 41 H 11.307538 9.614859 12.262948 10.715099 11.999889 42 H 9.226722 8.569290 10.347637 9.764719 10.599713 43 H 2.916540 4.322736 4.250821 5.320831 5.298151 44 H 9.687714 8.220833 10.406972 9.051577 10.120467 45 H 1.082639 3.403155 2.127867 3.871991 3.388304 46 H 3.393811 1.081478 3.871383 2.142435 3.396078 47 H 2.144726 3.872671 1.082756 3.408392 2.159203 48 H 3.872375 2.146398 3.408587 1.082891 2.157476 31 32 33 34 35 31 C 0.000000 32 H 9.815986 0.000000 33 H 8.419330 3.263221 0.000000 34 H 10.040679 2.641133 1.772382 0.000000 35 H 8.346533 3.059118 4.288977 4.780405 0.000000 36 H 10.061753 2.491165 4.735670 4.560271 1.773329 37 H 9.074684 2.466004 4.861070 4.902295 1.771066 38 H 8.817395 4.056223 2.612048 3.477989 3.515619 39 H 10.696759 4.327935 4.558812 4.599441 3.577109 40 H 14.020523 4.506611 6.170960 4.679387 6.454966 41 H 13.158588 5.806351 6.625169 6.134591 5.568656 42 H 11.872718 4.962583 3.584186 2.552524 6.893040 43 H 6.630939 5.141561 4.700763 5.411669 5.966389 44 H 11.103163 7.042306 4.768703 5.203498 7.217632 45 H 4.580575 6.834028 5.983547 7.129387 6.744075 46 H 4.594042 5.618611 4.526166 6.060403 3.924380 47 H 2.677947 8.953469 7.778463 9.174146 8.251226 48 H 2.677587 8.082127 6.740600 8.390126 6.176879 36 37 38 39 40 36 H 0.000000 37 H 1.768352 0.000000 38 H 4.026010 4.839772 0.000000 39 H 3.198239 4.735631 2.458516 0.000000 40 H 4.949903 6.147596 6.104031 4.947643 0.000000 41 H 4.536843 6.299409 4.812471 2.486981 4.298133 42 H 6.478837 7.228403 4.541364 5.394311 4.774468 43 H 6.826550 5.590911 6.715057 8.406590 9.353243 44 H 7.391139 8.423833 3.727163 4.805613 7.293867 45 H 8.013525 6.713017 7.545069 9.411000 11.204401 46 H 5.621496 4.988329 4.455879 6.158247 9.579959 47 H 9.764136 8.520170 8.921277 10.880027 13.324294 48 H 7.934077 7.253407 6.535169 8.243541 12.009561 41 42 43 44 45 41 H 0.000000 42 H 6.298687 0.000000 43 H 10.518502 7.622548 0.000000 44 H 6.000283 4.171573 9.315836 0.000000 45 H 11.726307 9.258981 2.255402 10.150148 0.000000 46 H 8.609914 8.031457 4.801924 7.480586 4.298191 47 H 13.306900 11.152297 4.694756 11.328943 2.447796 48 H 10.676752 10.175892 6.340534 9.029507 4.954860 46 47 48 46 H 0.000000 47 H 4.954135 0.000000 48 H 2.470667 4.303992 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2703054 0.0616367 0.0586592 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 3073.3511883522 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-12418.chk" B after Tr= 0.000011 0.000000 -0.000022 Rot= 1.000000 -0.000026 0.000003 0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42706587. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1459 728. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 3.74D-15 for 1640 722. Error on total polarization charges = 0.02052 SCF Done: E(RB3LYP) = -1795.82344191 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000021217 0.000012226 0.000055474 2 9 0.000008000 -0.000005322 0.000016737 3 9 0.000044299 0.000008476 0.000007570 4 8 -0.000045468 -0.000008261 0.000014398 5 7 0.000022082 -0.000016048 -0.000037394 6 7 -0.000017581 0.000016586 -0.000010698 7 7 -0.000006981 0.000015190 0.000043760 8 7 -0.000011459 0.000020124 0.000032862 9 7 0.000028253 0.000031858 -0.000032347 10 6 0.000014064 0.000017504 -0.000051461 11 6 0.000001873 -0.000007957 0.000024494 12 6 -0.000012629 -0.000017619 0.000014160 13 6 0.000012918 -0.000004916 0.000077720 14 6 -0.000004322 0.000014758 0.000010701 15 6 0.000003339 -0.000006122 -0.000070952 16 6 0.000010950 0.000013596 -0.000053070 17 6 -0.000014777 0.000001087 -0.000016347 18 6 0.000025729 0.000012955 0.000017061 19 6 0.000012942 0.000003846 -0.000006173 20 6 0.000048596 0.000018303 -0.000006305 21 6 -0.000011517 0.000009658 0.000008595 22 6 -0.000012847 -0.000027899 -0.000028414 23 6 -0.000088611 -0.000023954 0.000011938 24 6 -0.000026374 0.000001248 -0.000000350 25 6 0.000004325 -0.000022490 -0.000042511 26 6 -0.000013671 -0.000004319 0.000011466 27 6 0.000005959 -0.000018817 0.000016952 28 6 0.000039635 0.000009764 -0.000006398 29 6 -0.000008220 0.000010301 -0.000023171 30 6 -0.000004509 0.000015151 -0.000007850 31 6 -0.000025843 -0.000049807 0.000048558 32 1 -0.000009066 0.000009398 -0.000009826 33 1 -0.000000938 0.000001158 0.000003844 34 1 0.000003501 -0.000007919 0.000003409 35 1 0.000002917 -0.000000718 -0.000010400 36 1 0.000002208 -0.000001172 -0.000000004 37 1 0.000004804 -0.000000091 -0.000000953 38 1 0.000010983 -0.000013222 0.000010058 39 1 -0.000007753 -0.000001292 -0.000007730 40 1 0.000000796 -0.000001048 0.000002045 41 1 -0.000000339 0.000002109 -0.000000945 42 1 0.000007585 -0.000007872 -0.000001851 43 1 -0.000010906 -0.000009061 0.000001597 44 1 0.000000829 0.000000445 0.000005004 45 1 0.000007092 0.000007909 -0.000012561 46 1 -0.000003612 0.000003435 -0.000003570 47 1 -0.000007213 -0.000000260 -0.000005133 48 1 -0.000000261 -0.000000901 0.000008013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088611 RMS 0.000021504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045635 RMS 0.000010689 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.80D-07 DEPred=-2.13D-07 R= 8.45D-01 Trust test= 8.45D-01 RLast= 3.98D-03 DXMaxT set to 3.65D-01 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00149 0.00253 0.00330 0.00627 0.00760 Eigenvalues --- 0.00881 0.00976 0.01210 0.01485 0.01553 Eigenvalues --- 0.01607 0.01645 0.01755 0.01903 0.02039 Eigenvalues --- 0.02048 0.02106 0.02117 0.02131 0.02142 Eigenvalues --- 0.02152 0.02156 0.02160 0.02172 0.02190 Eigenvalues --- 0.02194 0.02227 0.02239 0.02280 0.02284 Eigenvalues --- 0.02291 0.02359 0.02470 0.02479 0.02841 Eigenvalues --- 0.02996 0.03695 0.04706 0.04791 0.05114 Eigenvalues --- 0.05444 0.05452 0.05506 0.05638 0.05847 Eigenvalues --- 0.06996 0.07639 0.07967 0.09435 0.12961 Eigenvalues --- 0.14897 0.15910 0.15968 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16016 0.16024 0.16080 0.16122 0.17018 Eigenvalues --- 0.17489 0.18647 0.19323 0.21198 0.22045 Eigenvalues --- 0.22454 0.22903 0.23148 0.23642 0.23963 Eigenvalues --- 0.24084 0.24428 0.24729 0.24944 0.24985 Eigenvalues --- 0.24996 0.25016 0.25320 0.25501 0.25985 Eigenvalues --- 0.26400 0.26958 0.27357 0.28517 0.29712 Eigenvalues --- 0.30798 0.31277 0.32515 0.32621 0.34574 Eigenvalues --- 0.34682 0.34698 0.34838 0.35028 0.35214 Eigenvalues --- 0.35363 0.35619 0.35633 0.35687 0.35709 Eigenvalues --- 0.35790 0.35800 0.35953 0.36092 0.36253 Eigenvalues --- 0.36312 0.38091 0.40989 0.41111 0.41459 Eigenvalues --- 0.42245 0.42696 0.43670 0.45073 0.45454 Eigenvalues --- 0.45741 0.46460 0.46958 0.47221 0.47481 Eigenvalues --- 0.47551 0.48113 0.48585 0.49369 0.50193 Eigenvalues --- 0.51715 0.52113 0.53356 0.54145 0.59447 Eigenvalues --- 0.61530 0.65347 1.30537 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.32926782D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.33209 0.09253 -0.14277 -0.40655 0.00984 RFO-DIIS coefs: 0.07631 0.03618 -0.00972 0.00090 0.01119 Iteration 1 RMS(Cart)= 0.00131876 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33095 0.00004 0.00015 0.00003 0.00018 3.33113 R2 3.25406 -0.00002 0.00010 -0.00011 -0.00001 3.25405 R3 2.57960 0.00002 0.00004 -0.00000 0.00004 2.57964 R4 2.56355 -0.00005 -0.00025 0.00006 -0.00019 2.56336 R5 2.68096 -0.00004 -0.00007 -0.00003 -0.00010 2.68086 R6 1.84164 -0.00002 0.00000 -0.00002 -0.00002 1.84162 R7 2.57221 -0.00002 -0.00008 0.00002 -0.00006 2.57215 R8 2.75837 0.00000 -0.00009 0.00007 -0.00002 2.75836 R9 2.54266 0.00002 0.00017 -0.00007 0.00009 2.54275 R10 2.45140 -0.00000 -0.00008 0.00004 -0.00003 2.45137 R11 2.61341 0.00002 0.00001 0.00003 0.00003 2.61345 R12 2.50192 -0.00001 0.00003 -0.00002 0.00001 2.50193 R13 2.50569 0.00001 -0.00016 0.00012 -0.00004 2.50565 R14 2.56613 0.00003 -0.00003 0.00004 0.00002 2.56615 R15 2.18621 0.00005 -0.00001 0.00003 0.00003 2.18624 R16 2.97179 -0.00001 0.00022 -0.00014 0.00008 2.97186 R17 2.93636 -0.00001 0.00005 -0.00004 0.00000 2.93636 R18 2.91756 -0.00003 0.00026 -0.00031 -0.00005 2.91752 R19 2.90853 -0.00001 0.00007 -0.00009 -0.00002 2.90852 R20 2.85790 -0.00001 -0.00000 0.00000 -0.00000 2.85790 R21 2.06224 -0.00001 -0.00005 0.00002 -0.00003 2.06221 R22 2.06027 -0.00000 0.00001 -0.00001 -0.00000 2.06027 R23 2.05532 0.00000 -0.00004 0.00004 -0.00000 2.05531 R24 2.63744 -0.00004 0.00005 -0.00012 -0.00006 2.63738 R25 2.64390 0.00002 0.00005 -0.00001 0.00005 2.64395 R26 2.05815 0.00001 -0.00000 0.00001 0.00001 2.05816 R27 2.06243 -0.00000 -0.00005 0.00002 -0.00002 2.06240 R28 2.06347 0.00000 -0.00002 0.00002 -0.00000 2.06346 R29 2.61736 0.00000 -0.00008 0.00003 -0.00004 2.61732 R30 2.63247 -0.00002 -0.00005 -0.00001 -0.00006 2.63241 R31 2.04326 0.00000 -0.00002 0.00002 -0.00000 2.04326 R32 2.59419 -0.00001 -0.00003 0.00001 -0.00002 2.59416 R33 2.78558 -0.00001 0.00009 -0.00007 0.00002 2.78560 R34 2.61680 -0.00000 0.00010 -0.00003 0.00006 2.61686 R35 2.04418 0.00000 0.00002 -0.00001 0.00001 2.04419 R36 2.61487 0.00003 0.00002 0.00004 0.00006 2.61494 R37 2.04514 0.00000 0.00003 -0.00001 0.00002 2.04515 R38 2.03889 -0.00000 -0.00002 0.00000 -0.00002 2.03887 R39 2.03744 -0.00000 0.00001 -0.00002 -0.00001 2.03743 R40 2.65595 0.00001 0.00001 0.00002 0.00003 2.65598 R41 2.65427 -0.00001 0.00013 -0.00009 0.00004 2.65432 R42 2.03953 -0.00000 -0.00002 0.00002 -0.00001 2.03952 R43 2.61840 0.00002 -0.00005 0.00006 0.00001 2.61842 R44 2.04589 -0.00001 -0.00000 -0.00003 -0.00004 2.04586 R45 2.62150 0.00001 -0.00007 0.00005 -0.00003 2.62147 R46 2.04370 0.00000 -0.00004 0.00003 -0.00001 2.04369 R47 2.65393 -0.00001 0.00006 -0.00004 0.00002 2.65395 R48 2.04611 -0.00001 0.00002 -0.00003 -0.00001 2.04610 R49 2.65074 0.00001 0.00001 0.00001 0.00002 2.65076 R50 2.04637 -0.00001 0.00003 -0.00004 -0.00001 2.04636 R51 2.69890 -0.00001 -0.00004 0.00000 -0.00004 2.69885 A1 1.55888 -0.00001 -0.00005 -0.00000 -0.00005 1.55883 A2 1.88923 -0.00000 -0.00003 -0.00005 -0.00007 1.88915 A3 2.10533 0.00001 0.00002 0.00010 0.00012 2.10545 A4 1.90560 -0.00001 0.00005 -0.00011 -0.00006 1.90554 A5 2.27225 -0.00000 -0.00008 0.00001 -0.00007 2.27218 A6 1.96568 -0.00001 0.00006 -0.00005 0.00000 1.96568 A7 1.79777 0.00002 -0.00014 0.00020 0.00005 1.79782 A8 1.79860 -0.00001 -0.00006 0.00005 -0.00001 1.79859 A9 1.87098 0.00000 -0.00015 0.00019 0.00004 1.87102 A10 1.90206 0.00001 -0.00013 0.00024 0.00012 1.90217 A11 1.92550 -0.00001 0.00023 -0.00020 0.00003 1.92553 A12 1.92221 -0.00002 -0.00015 0.00007 -0.00008 1.92213 A13 1.90799 0.00001 0.00005 -0.00011 -0.00006 1.90794 A14 1.93409 -0.00000 0.00013 -0.00018 -0.00005 1.93405 A15 1.94939 0.00001 0.00010 -0.00006 0.00004 1.94943 A16 1.98222 -0.00000 -0.00013 0.00013 -0.00000 1.98222 A17 1.85354 -0.00001 -0.00008 -0.00007 -0.00014 1.85339 A18 1.92236 -0.00001 -0.00010 0.00004 -0.00006 1.92230 A19 1.88820 0.00000 0.00019 -0.00012 0.00008 1.88828 A20 1.86243 0.00001 0.00003 0.00006 0.00009 1.86252 A21 1.96117 -0.00001 -0.00002 -0.00004 -0.00006 1.96111 A22 1.88648 0.00000 0.00015 -0.00006 0.00010 1.88657 A23 1.87184 0.00001 -0.00014 0.00011 -0.00003 1.87181 A24 1.89646 0.00001 -0.00011 0.00006 -0.00005 1.89641 A25 1.94494 0.00000 0.00007 -0.00004 0.00002 1.94497 A26 1.90136 -0.00000 0.00006 -0.00004 0.00003 1.90139 A27 2.15145 0.00002 0.00013 -0.00007 0.00006 2.15150 A28 2.10906 -0.00001 -0.00005 0.00001 -0.00004 2.10902 A29 2.02264 -0.00000 -0.00007 0.00005 -0.00002 2.02262 A30 1.93351 0.00001 -0.00002 0.00005 0.00003 1.93354 A31 1.93264 0.00000 0.00005 -0.00003 0.00002 1.93266 A32 1.91394 -0.00000 -0.00008 0.00001 -0.00007 1.91387 A33 1.89947 -0.00000 0.00004 -0.00002 0.00003 1.89950 A34 1.89520 -0.00000 0.00003 -0.00003 0.00001 1.89521 A35 1.88808 0.00000 -0.00003 0.00002 -0.00001 1.88807 A36 1.97701 -0.00000 -0.00002 0.00001 -0.00000 1.97700 A37 2.10127 -0.00002 0.00016 -0.00013 0.00003 2.10130 A38 2.20423 0.00002 -0.00015 0.00012 -0.00003 2.20420 A39 2.08502 -0.00001 0.00006 -0.00008 -0.00002 2.08500 A40 2.03268 -0.00000 -0.00009 0.00009 0.00000 2.03268 A41 2.16549 0.00001 0.00002 -0.00001 0.00002 2.16551 A42 2.13598 0.00000 0.00004 -0.00003 0.00001 2.13599 A43 2.06409 0.00001 -0.00009 0.00011 0.00002 2.06411 A44 2.08308 -0.00001 0.00005 -0.00008 -0.00003 2.08305 A45 1.99648 -0.00000 -0.00001 0.00001 -0.00001 1.99647 A46 2.08246 -0.00001 0.00007 -0.00007 -0.00000 2.08246 A47 2.20425 0.00001 -0.00006 0.00007 0.00001 2.20425 A48 2.04290 0.00001 0.00006 -0.00001 0.00005 2.04296 A49 2.11313 -0.00001 0.00005 -0.00004 0.00001 2.11314 A50 2.12715 -0.00000 -0.00011 0.00004 -0.00006 2.12709 A51 2.06404 0.00001 0.00005 -0.00000 0.00004 2.06408 A52 2.11883 -0.00000 0.00006 -0.00005 0.00002 2.11885 A53 2.10031 -0.00000 -0.00011 0.00005 -0.00006 2.10025 A54 1.92609 0.00001 -0.00000 0.00003 0.00003 1.92612 A55 2.14723 -0.00001 0.00001 -0.00008 -0.00007 2.14716 A56 2.20986 0.00001 -0.00001 0.00005 0.00004 2.20990 A57 1.92668 0.00002 0.00002 0.00003 0.00006 1.92673 A58 2.10245 -0.00002 0.00002 -0.00011 -0.00008 2.10237 A59 2.25405 0.00001 -0.00004 0.00007 0.00003 2.25408 A60 2.06556 0.00001 0.00005 0.00001 0.00006 2.06562 A61 2.08231 0.00001 0.00005 -0.00001 0.00004 2.08235 A62 2.13532 -0.00002 -0.00010 -0.00000 -0.00010 2.13521 A63 2.12138 0.00002 -0.00010 0.00013 0.00003 2.12141 A64 2.09393 -0.00001 0.00004 -0.00007 -0.00003 2.09390 A65 2.06788 -0.00001 0.00006 -0.00006 0.00000 2.06788 A66 1.99670 -0.00000 0.00015 -0.00017 -0.00002 1.99669 A67 2.12693 0.00000 -0.00013 0.00011 -0.00002 2.12690 A68 2.15955 0.00000 -0.00002 0.00006 0.00004 2.15959 A69 2.11237 0.00000 -0.00003 0.00003 0.00000 2.11237 A70 2.10097 0.00000 0.00004 0.00001 0.00005 2.10102 A71 2.06983 -0.00001 -0.00001 -0.00005 -0.00005 2.06977 A72 2.11170 0.00001 -0.00004 0.00005 0.00001 2.11171 A73 2.07873 -0.00000 -0.00003 0.00000 -0.00003 2.07870 A74 2.09275 -0.00001 0.00008 -0.00005 0.00002 2.09278 A75 2.09277 -0.00001 -0.00004 0.00000 -0.00004 2.09273 A76 2.09722 0.00000 0.00002 -0.00000 0.00001 2.09723 A77 2.09319 0.00000 0.00002 -0.00000 0.00002 2.09322 A78 2.09315 -0.00000 -0.00003 0.00001 -0.00003 2.09312 A79 2.09736 0.00000 0.00001 0.00001 0.00002 2.09738 A80 2.09267 0.00000 0.00002 -0.00001 0.00001 2.09268 A81 2.08850 0.00000 0.00008 -0.00003 0.00005 2.08856 A82 2.09656 -0.00001 -0.00006 0.00002 -0.00005 2.09652 A83 2.09812 0.00001 -0.00002 0.00002 -0.00000 2.09811 A84 3.14057 0.00004 -0.00006 0.00074 0.00068 3.14125 A85 3.14146 -0.00002 0.00013 -0.00102 -0.00089 3.14058 D1 0.00918 -0.00001 0.00002 -0.00019 -0.00017 0.00900 D2 3.11373 -0.00001 -0.00012 -0.00002 -0.00014 3.11359 D3 -0.00612 0.00001 -0.00010 0.00033 0.00023 -0.00589 D4 3.13229 0.00000 0.00017 0.00005 0.00022 3.13251 D5 -2.77444 0.00001 -0.00083 0.00016 -0.00066 -2.77511 D6 -0.69441 0.00000 -0.00116 0.00049 -0.00067 -0.69508 D7 1.43277 0.00000 -0.00093 0.00030 -0.00063 1.43213 D8 3.14144 -0.00001 0.00058 -0.00014 0.00043 -3.14131 D9 -0.00307 -0.00001 -0.00014 0.00006 -0.00008 -0.00315 D10 -1.00772 -0.00000 0.00054 0.00005 0.00059 -1.00713 D11 1.08477 -0.00000 0.00048 0.00007 0.00055 1.08532 D12 3.13236 0.00000 0.00056 0.00005 0.00061 3.13297 D13 2.13748 0.00000 0.00142 -0.00020 0.00122 2.13870 D14 -2.05322 0.00000 0.00137 -0.00019 0.00118 -2.05204 D15 -0.00563 0.00000 0.00145 -0.00020 0.00125 -0.00438 D16 -0.00046 0.00000 0.00018 -0.00019 -0.00001 -0.00047 D17 -3.13708 0.00000 0.00010 -0.00008 0.00002 -3.13706 D18 3.13785 0.00000 -0.00063 0.00004 -0.00059 3.13726 D19 0.00123 0.00000 -0.00071 0.00015 -0.00056 0.00067 D20 -0.00954 0.00001 0.00007 -0.00001 0.00006 -0.00947 D21 -3.11150 0.00000 0.00021 -0.00018 0.00003 -3.11147 D22 0.00476 0.00000 -0.00015 0.00028 0.00012 0.00489 D23 -3.13423 -0.00000 -0.00011 0.00009 -0.00002 -3.13425 D24 0.00571 0.00001 0.00006 0.00008 0.00015 0.00586 D25 -3.13896 -0.00000 0.00016 -0.00014 0.00002 -3.13894 D26 0.00368 0.00001 -0.00013 0.00023 0.00010 0.00378 D27 3.14008 0.00000 -0.00005 0.00011 0.00006 3.14014 D28 -0.00601 -0.00001 0.00004 -0.00020 -0.00016 -0.00617 D29 3.13872 0.00000 -0.00006 0.00003 -0.00002 3.13870 D30 -0.91811 0.00001 0.00004 0.00010 0.00014 -0.91797 D31 1.26885 0.00000 -0.00012 0.00021 0.00010 1.26895 D32 -2.97293 0.00001 -0.00020 0.00031 0.00012 -2.97281 D33 -2.98513 -0.00000 0.00036 -0.00034 0.00003 -2.98511 D34 -0.79817 -0.00001 0.00021 -0.00023 -0.00002 -0.79819 D35 1.24323 -0.00000 0.00013 -0.00013 0.00000 1.24323 D36 1.16912 0.00000 0.00026 -0.00009 0.00017 1.16929 D37 -2.92710 0.00000 0.00010 0.00002 0.00012 -2.92698 D38 -0.88570 0.00000 0.00002 0.00012 0.00014 -0.88555 D39 1.14322 -0.00001 0.00068 -0.00036 0.00031 1.14353 D40 -0.94346 -0.00000 0.00057 -0.00031 0.00027 -0.94319 D41 -3.03859 -0.00000 0.00053 -0.00027 0.00026 -3.03833 D42 -3.09213 -0.00000 0.00033 0.00005 0.00038 -3.09175 D43 1.10438 0.00000 0.00023 0.00011 0.00033 1.10471 D44 -0.99076 0.00000 0.00018 0.00014 0.00032 -0.99043 D45 -0.97874 -0.00000 0.00038 -0.00015 0.00023 -0.97851 D46 -3.06542 0.00000 0.00028 -0.00010 0.00018 -3.06524 D47 1.12264 0.00000 0.00024 -0.00007 0.00017 1.12281 D48 -3.10196 -0.00000 0.00044 -0.00019 0.00025 -3.10171 D49 0.05018 -0.00000 0.00031 0.00000 0.00032 0.05050 D50 1.12794 -0.00001 0.00046 -0.00024 0.00022 1.12816 D51 -2.00311 -0.00001 0.00033 -0.00004 0.00029 -2.00282 D52 -0.99383 0.00001 0.00053 -0.00014 0.00039 -0.99344 D53 2.15831 0.00001 0.00040 0.00006 0.00045 2.15876 D54 1.12923 0.00000 0.00013 -0.00032 -0.00019 1.12904 D55 -0.98001 -0.00000 0.00005 -0.00030 -0.00026 -0.98026 D56 -3.06230 -0.00000 0.00011 -0.00031 -0.00021 -3.06250 D57 -1.09050 0.00000 0.00030 -0.00048 -0.00018 -1.09067 D58 3.08345 -0.00000 0.00022 -0.00046 -0.00024 3.08321 D59 1.00116 0.00000 0.00028 -0.00047 -0.00019 1.00097 D60 -3.12007 -0.00000 0.00020 -0.00050 -0.00030 -3.12037 D61 1.05388 -0.00001 0.00013 -0.00049 -0.00036 1.05351 D62 -1.02841 -0.00000 0.00018 -0.00050 -0.00032 -1.02873 D63 1.92041 -0.00001 -0.00023 -0.00003 -0.00027 1.92015 D64 -1.26339 -0.00000 -0.00038 0.00015 -0.00023 -1.26362 D65 -2.16144 -0.00000 -0.00028 0.00002 -0.00026 -2.16170 D66 0.93794 0.00000 -0.00043 0.00021 -0.00022 0.93772 D67 -0.11579 0.00000 -0.00009 -0.00006 -0.00015 -0.11594 D68 2.98359 0.00001 -0.00024 0.00013 -0.00011 2.98348 D69 0.00751 -0.00000 -0.00001 0.00002 0.00001 0.00752 D70 -3.13477 0.00000 0.00002 0.00004 0.00006 -3.13471 D71 3.13903 -0.00000 0.00012 -0.00017 -0.00005 3.13898 D72 -0.00325 -0.00000 0.00015 -0.00015 0.00000 -0.00324 D73 3.13478 0.00000 -0.00002 -0.00001 -0.00003 3.13475 D74 0.00240 0.00000 -0.00003 0.00001 -0.00002 0.00238 D75 0.00299 0.00000 -0.00014 0.00018 0.00003 0.00302 D76 -3.12939 0.00000 -0.00016 0.00019 0.00004 -3.12935 D77 -3.14072 0.00000 -0.00004 0.00007 0.00002 -3.14069 D78 0.00142 0.00000 -0.00000 0.00004 0.00003 0.00146 D79 0.00154 -0.00000 -0.00007 0.00005 -0.00003 0.00151 D80 -3.13951 -0.00000 -0.00003 0.00002 -0.00002 -3.13952 D81 -0.00111 -0.00000 0.00006 -0.00011 -0.00004 -0.00116 D82 -3.14037 0.00000 0.00006 -0.00004 0.00001 -3.14035 D83 3.13116 -0.00000 0.00008 -0.00012 -0.00005 3.13112 D84 -0.00809 -0.00000 0.00007 -0.00006 0.00001 -0.00808 D85 0.00230 -0.00001 0.00016 -0.00041 -0.00025 0.00205 D86 -3.13575 -0.00000 -0.00014 -0.00010 -0.00024 -3.13599 D87 3.14108 -0.00001 0.00012 -0.00021 -0.00009 3.14099 D88 0.00302 0.00000 -0.00018 0.00010 -0.00008 0.00294 D89 -3.03468 -0.00001 -0.00151 -0.00038 -0.00189 -3.03657 D90 0.10807 -0.00001 -0.00152 -0.00046 -0.00198 0.10609 D91 0.10985 -0.00001 -0.00147 -0.00059 -0.00206 0.10779 D92 -3.03058 -0.00001 -0.00147 -0.00068 -0.00215 -3.03273 D93 -3.14143 -0.00000 -0.00003 -0.00001 -0.00004 -3.14148 D94 0.00059 0.00000 -0.00001 0.00003 0.00002 0.00060 D95 -0.00039 -0.00000 -0.00007 0.00002 -0.00005 -0.00045 D96 -3.14156 0.00000 -0.00006 0.00006 0.00001 -3.14155 D97 3.14124 0.00000 0.00003 0.00004 0.00008 3.14132 D98 -0.00078 0.00000 0.00002 -0.00000 0.00002 -0.00076 D99 -0.00266 -0.00000 0.00004 -0.00002 0.00002 -0.00264 D100 3.13850 -0.00000 0.00003 -0.00006 -0.00004 3.13846 D101 -3.13612 -0.00000 -0.00008 -0.00007 -0.00014 -3.13626 D102 0.01246 -0.00000 -0.00016 -0.00010 -0.00026 0.01220 D103 0.00434 -0.00000 -0.00007 0.00002 -0.00005 0.00428 D104 -3.13028 -0.00000 -0.00015 -0.00002 -0.00017 -3.13045 D105 3.13707 0.00000 0.00006 0.00006 0.00012 3.13719 D106 -0.00320 0.00000 0.00002 0.00009 0.00012 -0.00308 D107 -0.00340 0.00000 0.00005 -0.00002 0.00003 -0.00337 D108 3.13951 0.00000 0.00002 0.00001 0.00003 3.13954 D109 -0.00237 -0.00000 0.00006 -0.00004 0.00002 -0.00234 D110 -3.14033 0.00000 -0.00001 0.00000 -0.00001 -3.14034 D111 3.13237 0.00000 0.00014 -0.00000 0.00014 3.13251 D112 -0.00559 0.00000 0.00007 0.00004 0.00010 -0.00549 D113 0.00051 0.00000 -0.00002 0.00004 0.00002 0.00053 D114 -3.13992 -0.00000 0.00000 -0.00002 -0.00002 -3.13994 D115 3.14077 0.00000 0.00002 0.00001 0.00002 3.14080 D116 0.00034 -0.00000 0.00004 -0.00005 -0.00001 0.00033 D117 -0.00061 0.00000 -0.00002 0.00005 0.00003 -0.00058 D118 3.14151 0.00000 -0.00005 0.00008 0.00003 3.14154 D119 3.13736 0.00000 0.00005 0.00002 0.00006 3.13742 D120 -0.00371 0.00000 0.00002 0.00005 0.00007 -0.00364 D121 0.00153 -0.00000 0.00000 -0.00005 -0.00005 0.00148 D122 -3.14059 -0.00000 0.00003 -0.00008 -0.00005 -3.14065 D123 -3.14122 -0.00000 -0.00002 -0.00000 -0.00002 -3.14123 D124 -0.00015 -0.00000 0.00001 -0.00003 -0.00002 -0.00017 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.008442 0.001800 NO RMS Displacement 0.001319 0.001200 NO Predicted change in Energy=-1.450605D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748328 -1.699464 2.557231 2 9 0 -3.578530 -1.135069 1.754999 3 9 0 -7.061127 -1.207278 -1.388495 4 8 0 -0.920838 0.295078 -1.309797 5 7 0 -2.140172 2.082412 0.702300 6 7 0 1.561421 -1.012871 0.219585 7 7 0 -1.829114 2.805996 -0.407802 8 7 0 -3.452886 3.838149 0.767118 9 7 0 8.713258 0.918630 -1.613121 10 6 0 -1.588272 -0.202526 -0.161104 11 6 0 -0.887950 -1.553819 0.234825 12 6 0 -1.448596 0.829977 0.991675 13 6 0 -3.074833 -0.471807 -0.479221 14 6 0 -0.809380 -2.524456 -0.957057 15 6 0 0.482697 -1.368152 0.846386 16 6 0 -3.991795 -0.922649 0.471430 17 6 0 -3.577564 -0.282321 -1.771075 18 6 0 2.667517 -0.966365 1.048447 19 6 0 -5.326483 -1.176947 0.202658 20 6 0 -4.910699 -0.522993 -2.095594 21 6 0 -3.109967 2.716820 1.386092 22 6 0 2.412484 -1.306606 2.353705 23 6 0 -5.758616 -0.966544 -1.096041 24 6 0 3.972396 -0.569705 0.489113 25 6 0 -2.645659 3.844865 -0.324833 26 6 0 5.148913 -0.625978 1.255943 27 6 0 4.059442 -0.121479 -0.839205 28 6 0 6.368945 -0.244538 0.721214 29 6 0 5.275580 0.261933 -1.385460 30 6 0 6.441470 0.204028 -0.607654 31 6 0 7.696543 0.598377 -1.163491 32 1 0 -1.515604 -2.008087 1.003311 33 1 0 -0.390863 1.052410 1.134386 34 1 0 -1.856928 0.443827 1.922848 35 1 0 -0.172965 -2.120461 -1.743168 36 1 0 -1.802518 -2.711533 -1.369105 37 1 0 -0.392223 -3.478140 -0.627221 38 1 0 -1.095102 1.251806 -1.373329 39 1 0 -2.897385 0.055324 -2.540783 40 1 0 -5.995957 -1.523913 0.978269 41 1 0 -5.282465 -0.372140 -3.100729 42 1 0 -3.523002 2.338574 2.308269 43 1 0 3.089761 -1.346006 3.191665 44 1 0 -2.653125 4.624665 -1.070942 45 1 0 5.118871 -0.976444 2.279826 46 1 0 3.160644 -0.076007 -1.438936 47 1 0 7.266800 -0.294645 1.324285 48 1 0 5.327150 0.606887 -2.410639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436645 0.000000 3 F 8.763481 4.692042 0.000000 4 O 4.660281 4.301351 6.321900 0.000000 5 N 5.107522 3.678211 6.277682 2.954636 0.000000 6 N 2.568486 5.365773 8.773371 3.195520 4.849286 7 N 5.977775 4.823915 6.666490 2.818381 1.361124 8 N 7.177734 5.071942 6.566765 4.824749 2.193179 9 N 9.364099 12.909297 15.918579 9.659018 11.158516 10 C 3.884568 2.915856 5.698084 1.418651 2.504197 11 C 2.844677 3.118574 6.392447 2.409431 3.874115 12 C 3.698042 2.996780 6.427762 2.421037 1.459660 13 C 5.034257 2.384401 4.154304 2.432624 2.965403 14 C 3.931576 4.117504 6.403549 2.843698 5.074220 15 C 1.762759 4.168149 7.869552 3.063555 4.336656 16 C 5.236676 1.365086 3.600158 3.753186 3.537259 17 C 6.281390 3.627723 3.624518 2.757600 3.711555 18 C 2.548950 6.288146 10.032110 4.475359 5.703396 19 C 6.536083 2.338131 2.354077 4.885088 4.585373 20 C 7.420071 4.120240 2.364863 4.147976 4.721458 21 C 5.980098 3.897780 6.221619 4.233786 1.345566 22 C 1.721968 6.023299 10.186425 5.205543 5.910944 23 C 7.498259 3.592993 1.356473 5.004145 5.061946 24 C 3.993505 7.677147 11.210287 5.284663 6.666532 25 C 7.110909 5.476833 6.793518 4.067697 2.101610 26 C 4.712841 8.756512 12.506640 6.653815 7.795682 27 C 4.998929 8.129937 11.186945 5.019778 6.757854 28 C 6.089261 10.040618 13.628814 7.586641 8.821571 29 C 6.315686 9.497861 12.423885 6.196968 7.916202 30 C 6.786136 10.381508 13.598589 7.396275 8.881941 31 C 8.209844 11.774961 14.869427 8.623958 10.121487 32 H 2.763205 2.362808 6.092197 3.317949 4.148840 33 H 3.300766 3.915539 7.480878 2.613131 2.075495 34 H 3.432710 2.342008 6.385518 3.368736 2.062746 35 H 4.418082 4.980567 6.957477 2.565532 5.245413 36 H 4.790324 3.924217 5.469564 3.133780 5.233224 37 H 3.821685 4.617089 7.085946 3.870725 5.978519 38 H 5.249527 4.653066 6.452967 0.974543 2.467856 39 H 6.508476 4.509406 4.500965 2.340843 3.898724 40 H 6.928876 2.568747 2.614654 5.856689 5.286665 41 H 8.375247 5.202264 2.606308 4.761975 5.510160 42 H 5.883196 3.517867 6.225550 4.902808 2.134707 43 H 2.451478 6.824559 11.137219 6.248297 6.730763 44 H 8.045380 6.482041 7.317300 4.669389 3.141745 45 H 4.438621 8.714665 12.722509 7.140045 8.033610 46 H 4.942087 7.532550 10.284305 4.100351 6.110836 47 H 6.781161 10.886368 14.611008 8.621112 9.722570 48 H 7.138949 9.984893 12.562061 6.351884 8.223652 6 7 8 9 10 6 N 0.000000 7 N 5.145200 0.000000 8 N 6.998247 2.254421 0.000000 9 N 7.631401 10.777594 12.735941 0.000000 10 C 3.274469 3.028212 4.545925 10.463597 0.000000 11 C 2.508440 4.506301 5.994627 10.085191 1.572643 12 C 3.612812 2.451118 3.621699 10.490762 1.553857 13 C 4.719738 3.507265 4.502444 11.923846 1.543882 14 C 3.047962 5.454838 7.102369 10.147211 2.575184 15 C 1.297208 4.933656 6.526919 8.889357 2.581207 16 C 5.559655 4.399208 4.800317 13.005922 2.587585 17 C 5.559279 3.801748 4.841099 12.350365 2.560401 18 C 1.382977 6.047400 7.786002 6.869362 4.489789 19 C 6.889879 5.335549 5.383323 14.310933 3.880212 20 C 6.891180 4.840142 5.416632 13.708510 3.857910 21 C 6.090418 2.206036 1.325935 12.329534 3.637575 22 C 2.316260 6.521547 7.961680 7.770915 4.852763 23 C 7.437469 5.490602 5.645602 14.603300 4.341612 24 C 2.466139 6.771804 8.639518 5.395396 5.610582 25 C 6.449303 1.323964 1.357946 11.800319 4.186437 26 C 3.754175 7.952318 9.703522 4.829274 6.897608 27 C 2.855823 6.590244 8.642570 4.831022 5.688854 28 C 4.894309 8.819785 10.636673 3.506833 8.006095 29 C 4.242201 7.609516 9.675176 3.507237 6.987648 30 C 5.097063 8.672528 10.629916 2.585080 8.052419 31 C 6.492207 9.807282 11.770011 1.156908 9.373047 32 H 3.327576 5.026423 6.163386 10.956322 2.149697 33 H 2.985575 2.742621 4.155865 9.510610 2.164936 34 H 4.087564 3.318515 3.924821 11.156044 2.198364 35 H 2.843809 5.366192 7.250135 9.392440 2.860856 36 H 4.089678 5.600708 7.084172 11.127405 2.792898 37 H 3.257508 6.450051 8.052324 10.159397 3.518159 38 H 3.837089 1.971426 4.102417 9.816946 1.956473 39 H 5.351787 3.641017 5.055745 11.679592 2.728211 40 H 7.612537 6.167000 5.938308 15.134144 4.740456 41 H 7.633727 5.410918 6.002844 14.133623 4.724111 42 H 6.437867 3.234931 2.151462 12.927474 4.037099 43 H 3.358581 7.374999 8.692533 7.735519 5.867930 44 H 7.156092 2.103879 2.153298 11.967594 5.026280 45 H 4.111128 8.354920 9.947041 5.627251 7.179336 46 H 2.487151 5.853791 7.995379 5.643683 4.919458 47 H 5.855558 9.764719 11.502265 3.491794 8.979263 48 H 4.870565 7.749809 9.880700 3.492699 7.317008 11 12 13 14 15 11 C 0.000000 12 C 2.563129 0.000000 13 C 2.542257 2.550063 0.000000 14 C 1.539120 3.931714 3.094183 0.000000 15 C 1.512333 2.929637 3.900857 2.501781 0.000000 16 C 3.176195 3.132126 1.395642 3.838506 4.512221 17 C 3.588087 3.660942 1.399117 3.654126 4.951348 18 C 3.694377 4.491375 5.962628 4.305637 2.230628 19 C 4.454621 4.437150 2.456036 4.854373 5.847864 20 C 4.761929 4.831968 2.446566 4.703502 6.201472 21 C 4.949862 2.544778 3.694316 6.184983 5.466764 22 C 3.929839 4.618231 6.231614 4.777522 2.449465 23 C 5.083255 5.114910 2.797842 5.190505 6.548915 24 C 4.965491 5.621284 7.114119 5.364498 3.597660 25 C 5.705134 3.500815 4.340701 6.658820 6.191439 26 C 6.192519 6.761418 8.406222 6.633464 4.742587 27 C 5.261352 5.881826 7.151936 5.430802 4.145904 28 C 7.390082 7.895675 9.522480 7.716409 5.993838 29 C 6.626566 7.154578 8.431431 6.706283 5.532634 30 C 7.584207 8.074826 9.541135 7.755097 6.331900 31 C 8.959953 9.398508 10.846016 9.063412 7.742507 32 H 1.091275 2.838879 2.643720 2.146726 2.104127 33 H 2.801560 1.090249 3.482909 4.164524 2.589434 34 H 2.789073 1.087625 2.844576 4.266370 3.148949 35 H 2.178243 4.220390 3.568818 1.089131 2.775185 36 H 2.179295 4.270929 2.725261 1.091377 3.454747 37 H 2.166075 4.721930 4.031915 1.091936 2.718281 38 H 3.240464 2.428197 2.773013 3.809866 3.778990 39 H 3.785654 3.895810 2.135274 3.677393 4.992410 40 H 5.161913 5.120495 3.429894 5.625580 6.481868 41 H 5.642167 5.735103 3.428684 5.407058 7.057538 42 H 5.137450 2.883130 3.983616 6.455630 5.650003 43 H 4.960672 5.492863 7.227852 5.814115 3.506794 44 H 6.557022 4.483853 5.148009 7.383921 7.030176 45 H 6.371600 6.932108 8.660472 6.929496 4.868501 46 H 4.623475 5.289024 6.321304 4.689158 3.750165 47 H 8.323003 8.793949 10.499208 8.683390 6.885118 48 H 7.091868 7.585265 8.688341 7.040966 6.162606 16 17 18 19 20 16 C 0.000000 17 C 2.368636 0.000000 18 C 6.684406 6.886120 0.000000 19 C 1.385027 2.784725 8.041377 0.000000 20 C 2.755671 1.393013 8.216503 2.425385 0.000000 21 C 3.854861 4.379634 6.859969 4.634100 5.085387 22 C 6.686193 7.344634 1.372773 8.033395 8.604611 23 C 2.362318 2.383447 8.694742 1.384783 1.383766 24 C 7.972027 7.886249 1.474077 9.323087 9.251608 25 C 5.017500 4.471435 7.298196 5.716963 5.229167 26 C 9.179108 9.242961 2.513215 10.542624 10.603735 27 C 8.196466 7.695330 2.492894 9.502373 9.066595 28 C 10.385911 10.254071 3.785325 11.743991 11.629372 29 C 9.525519 8.878235 3.772878 10.816480 10.241126 30 C 10.549258 10.098075 4.284298 11.876381 11.472326 31 C 11.899737 11.324764 5.712460 13.214286 12.691290 32 H 2.755467 3.863569 4.311116 3.981789 4.830671 33 H 4.160177 4.514229 3.665587 5.495316 5.774390 34 H 2.920878 4.139196 4.819109 4.198068 5.138884 35 H 4.574130 3.869216 4.146491 5.588847 5.012208 36 H 3.373516 3.035364 5.373209 4.152556 3.870178 37 H 4.549120 4.654896 4.298707 5.507369 5.595144 38 H 4.064753 2.945227 4.994255 5.127101 4.269702 39 H 3.350760 1.081249 6.700340 3.865938 2.141513 40 H 2.152922 3.866403 8.681680 1.081736 3.410023 41 H 3.837865 2.163963 8.987267 3.400297 1.082249 42 H 3.772177 4.849032 7.129676 4.477168 5.432152 43 H 7.597851 8.379345 2.217160 8.932855 9.624957 44 H 5.911314 5.042150 8.003790 6.513647 5.713575 45 H 9.288564 9.618710 2.743271 10.651772 10.951812 46 H 7.451422 6.749543 2.687561 8.714255 8.110338 47 H 11.308302 11.277483 4.656254 12.673882 12.650659 48 H 9.873628 8.971825 4.638323 11.113563 10.304825 21 22 23 24 25 21 C 0.000000 22 C 6.900848 0.000000 23 C 5.171410 8.875994 0.000000 24 C 7.859115 2.540286 9.867258 0.000000 25 C 2.101270 7.700457 5.782293 7.996849 0.000000 26 C 8.910687 3.025951 11.163422 1.405485 9.123741 27 C 8.025480 3.783077 9.857705 1.404604 7.807359 28 C 9.952963 4.409830 12.284194 2.429620 9.953920 29 C 9.166535 4.963767 11.106142 2.429801 8.758331 30 C 10.075669 5.223446 12.265841 2.810318 9.793447 31 C 11.303488 6.627285 13.546026 4.238489 10.872175 32 H 5.001326 4.212543 4.847189 5.696620 6.107213 33 H 3.197990 3.861406 6.153352 4.699539 3.874433 34 H 2.650417 4.634386 5.130887 6.088009 4.152256 35 H 6.466648 4.912360 5.740191 4.957009 6.611431 36 H 6.226359 5.796497 4.332466 6.433508 6.692365 37 H 7.058122 4.633343 5.943575 5.362378 7.667843 38 H 3.717573 5.721838 5.171684 5.697906 3.198050 39 H 4.748589 7.348849 3.364244 7.534243 4.397093 40 H 5.145782 8.522965 2.160961 10.025859 6.461142 41 H 5.864553 9.478203 2.144484 9.928667 5.695742 42 H 1.078923 6.965587 5.245102 8.243082 3.157826 43 H 7.629107 1.078161 9.839826 2.947113 8.497408 44 H 3.144137 8.518720 6.395804 8.562288 1.079269 45 H 9.063815 2.727452 11.389306 2.164832 9.503536 46 H 7.423021 4.056876 8.970163 2.149429 7.094197 47 H 10.805093 5.064400 13.265401 3.409731 10.867933 48 H 9.489569 5.903872 11.273777 3.410027 8.854421 26 27 28 29 30 26 C 0.000000 27 C 2.414769 0.000000 28 C 1.385607 2.789956 0.000000 29 C 2.789523 1.387224 2.426939 0.000000 30 C 2.415078 2.415290 1.404408 1.402724 0.000000 31 C 3.720634 3.721809 2.454615 2.454288 1.428172 32 H 6.811009 6.167276 8.084293 7.548470 8.414493 33 H 5.789723 5.007824 6.895491 6.251644 7.101777 34 H 7.118360 6.553773 8.341627 7.864518 8.678960 35 H 6.288921 4.767216 7.238014 5.957381 7.102351 36 H 7.717694 6.430532 8.787963 7.677319 8.777450 37 H 6.510401 5.579375 7.614975 6.832793 7.762609 38 H 7.030425 5.361020 7.895452 6.447138 7.647485 39 H 8.923128 7.164082 9.828297 8.256804 9.537993 40 H 11.184433 10.314121 12.433571 11.654356 12.656640 41 H 11.307461 9.615017 12.262906 10.715246 11.999918 42 H 9.224861 8.570409 10.346101 9.765813 10.599509 43 H 2.916431 4.322923 4.250812 5.321028 5.298243 44 H 9.687902 8.224241 10.407627 9.055203 10.122664 45 H 1.082620 3.403191 2.127826 3.872009 3.388262 46 H 3.393825 1.081472 3.871413 2.142432 3.396066 47 H 2.144736 3.872701 1.082750 3.408438 2.159220 48 H 3.872408 2.146393 3.408631 1.082887 2.157489 31 32 33 34 35 31 C 0.000000 32 H 9.815923 0.000000 33 H 8.419770 3.263260 0.000000 34 H 10.040825 2.640821 1.772397 0.000000 35 H 8.346093 3.059159 4.288929 4.780270 0.000000 36 H 10.061309 2.491086 4.735768 4.560286 1.773339 37 H 9.073793 2.466105 4.860982 4.902044 1.771074 38 H 8.818392 4.056125 2.612345 3.478216 3.515581 39 H 10.696876 4.327539 4.558914 4.599727 3.576689 40 H 14.020550 4.506508 6.170810 4.679295 6.455179 41 H 13.158626 5.805920 6.625202 6.134854 5.568356 42 H 11.872640 4.962462 3.583645 2.552336 6.893467 43 H 6.631022 5.141656 4.701015 5.411388 5.966384 44 H 11.105638 7.042008 4.768889 5.203471 7.218020 45 H 4.580490 6.834474 5.982095 7.127859 6.745130 46 H 4.594022 5.618256 4.528633 6.062000 3.922410 47 H 2.677909 8.953743 7.777559 9.173114 8.251846 48 H 2.677588 8.081857 6.742504 8.391463 6.175371 36 37 38 39 40 36 H 0.000000 37 H 1.768335 0.000000 38 H 4.025979 4.839743 0.000000 39 H 3.197978 4.735286 2.458199 0.000000 40 H 4.950307 6.148043 6.103524 4.947613 0.000000 41 H 4.536663 6.299202 4.811976 2.486940 4.298125 42 H 6.479716 7.228626 4.542017 5.396103 4.775271 43 H 6.826395 5.590536 6.715719 8.406581 9.353130 44 H 7.391361 8.424014 3.727606 4.806138 7.292380 45 H 8.014415 6.714281 7.544807 9.410801 11.204159 46 H 5.619951 4.985605 4.458562 6.158818 9.580327 47 H 9.764641 8.520777 8.921325 10.879884 13.324096 48 H 7.932771 7.251155 6.537374 8.244036 12.009902 41 42 43 44 45 41 H 0.000000 42 H 6.300868 0.000000 43 H 10.518403 7.621361 0.000000 44 H 6.000127 4.171566 9.316623 0.000000 45 H 11.726182 9.255923 2.255064 10.149088 0.000000 46 H 8.610188 8.033858 4.802123 7.485429 4.298212 47 H 13.306795 11.149972 4.694691 11.328796 2.447755 48 H 10.677014 10.178016 6.340781 9.034495 4.954874 46 47 48 46 H 0.000000 47 H 4.954160 0.000000 48 H 2.470687 4.304028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2702969 0.0616313 0.0586609 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3073.3374223214 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-12418.chk" B after Tr= -0.000060 0.000030 0.000023 Rot= 1.000000 -0.000032 -0.000003 0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42751875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2477 713. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1641 722. Error on total polarization charges = 0.02052 SCF Done: E(RB3LYP) = -1795.82344203 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000018838 0.000000447 0.000013698 2 9 0.000001343 -0.000007520 0.000010209 3 9 -0.000010741 0.000000710 -0.000002218 4 8 -0.000032391 0.000004261 0.000008692 5 7 -0.000014242 0.000035327 -0.000001233 6 7 -0.000007749 0.000014369 -0.000000838 7 7 0.000002471 0.000012739 0.000015158 8 7 -0.000025321 0.000008775 0.000010106 9 7 0.000021333 -0.000013487 -0.000006901 10 6 0.000005024 -0.000021084 -0.000011506 11 6 0.000000933 0.000021646 0.000011823 12 6 -0.000008482 -0.000018872 -0.000014560 13 6 0.000011521 -0.000001450 0.000034456 14 6 -0.000002733 0.000011448 0.000017799 15 6 -0.000007338 -0.000002839 -0.000039578 16 6 0.000021687 0.000008245 -0.000032224 17 6 0.000001162 0.000003447 -0.000001812 18 6 0.000035716 0.000009209 0.000005684 19 6 -0.000030019 0.000001845 -0.000025929 20 6 0.000008192 0.000005918 -0.000007844 21 6 0.000022629 -0.000018936 0.000013407 22 6 -0.000020979 -0.000013034 -0.000013692 23 6 0.000005566 -0.000011716 0.000036031 24 6 -0.000023678 -0.000007565 -0.000008754 25 6 0.000027487 -0.000024887 -0.000027983 26 6 -0.000014275 0.000006110 -0.000002103 27 6 -0.000000319 -0.000018655 0.000039182 28 6 0.000011367 0.000004700 -0.000022591 29 6 0.000006433 0.000005726 -0.000016166 30 6 0.000014280 -0.000019073 0.000016225 31 6 -0.000025158 0.000037004 -0.000002073 32 1 -0.000003262 -0.000005978 -0.000000429 33 1 0.000000409 0.000009265 0.000006319 34 1 0.000005951 -0.000007051 0.000000636 35 1 0.000000651 -0.000001369 -0.000005904 36 1 -0.000005050 0.000000241 -0.000004284 37 1 0.000005578 -0.000004340 -0.000005868 38 1 0.000011560 -0.000002812 0.000008865 39 1 -0.000006310 -0.000000161 -0.000005326 40 1 0.000004818 -0.000000807 0.000002579 41 1 0.000004264 0.000002782 0.000002974 42 1 0.000002209 -0.000005944 0.000005418 43 1 -0.000006320 -0.000005458 0.000001516 44 1 -0.000001897 0.000002999 0.000004303 45 1 0.000003271 0.000003507 -0.000000715 46 1 -0.000004965 0.000004392 -0.000006547 47 1 -0.000004561 -0.000000808 -0.000004214 48 1 0.000001097 -0.000001270 0.000006211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039578 RMS 0.000014154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034025 RMS 0.000008038 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= -1.19D-07 DEPred=-1.45D-07 R= 8.18D-01 Trust test= 8.18D-01 RLast= 5.34D-03 DXMaxT set to 3.65D-01 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00126 0.00250 0.00332 0.00618 0.00739 Eigenvalues --- 0.00864 0.00895 0.01220 0.01485 0.01556 Eigenvalues --- 0.01614 0.01673 0.01757 0.01930 0.02037 Eigenvalues --- 0.02050 0.02111 0.02117 0.02140 0.02145 Eigenvalues --- 0.02153 0.02156 0.02162 0.02186 0.02193 Eigenvalues --- 0.02226 0.02238 0.02280 0.02284 0.02290 Eigenvalues --- 0.02355 0.02407 0.02472 0.02498 0.02910 Eigenvalues --- 0.03604 0.03871 0.04724 0.04895 0.05291 Eigenvalues --- 0.05437 0.05496 0.05542 0.05642 0.06002 Eigenvalues --- 0.07022 0.07804 0.08168 0.09471 0.13091 Eigenvalues --- 0.15102 0.15752 0.15966 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16002 0.16009 Eigenvalues --- 0.16016 0.16024 0.16100 0.16138 0.16993 Eigenvalues --- 0.17515 0.18792 0.19318 0.20913 0.22027 Eigenvalues --- 0.22442 0.22816 0.23297 0.23637 0.23968 Eigenvalues --- 0.24166 0.24431 0.24716 0.24932 0.24984 Eigenvalues --- 0.24997 0.25048 0.25286 0.25667 0.25913 Eigenvalues --- 0.26701 0.26991 0.27626 0.28599 0.30008 Eigenvalues --- 0.30807 0.31301 0.32325 0.33047 0.34572 Eigenvalues --- 0.34683 0.34747 0.34840 0.35019 0.35247 Eigenvalues --- 0.35424 0.35632 0.35644 0.35653 0.35731 Eigenvalues --- 0.35789 0.35815 0.35967 0.36110 0.36268 Eigenvalues --- 0.36336 0.38124 0.40881 0.41032 0.41441 Eigenvalues --- 0.42165 0.42692 0.43864 0.45044 0.45606 Eigenvalues --- 0.45662 0.46457 0.46994 0.47274 0.47479 Eigenvalues --- 0.47541 0.48143 0.48576 0.49832 0.50577 Eigenvalues --- 0.51215 0.52692 0.53255 0.54291 0.60862 Eigenvalues --- 0.62223 0.65383 1.30042 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.74722784D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15516 0.37006 -0.23038 -0.27934 -0.22398 RFO-DIIS coefs: 0.10230 0.09751 0.03075 -0.02271 0.00064 Iteration 1 RMS(Cart)= 0.00072555 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33113 0.00001 0.00025 -0.00012 0.00012 3.33126 R2 3.25405 -0.00002 0.00002 -0.00006 -0.00004 3.25401 R3 2.57964 0.00001 0.00006 -0.00003 0.00004 2.57967 R4 2.56336 0.00001 -0.00026 0.00016 -0.00010 2.56327 R5 2.68086 -0.00002 -0.00013 0.00005 -0.00008 2.68078 R6 1.84162 -0.00001 -0.00003 0.00001 -0.00002 1.84160 R7 2.57215 -0.00001 -0.00014 0.00010 -0.00004 2.57211 R8 2.75836 0.00001 -0.00008 0.00008 -0.00000 2.75835 R9 2.54275 -0.00002 0.00019 -0.00015 0.00004 2.54279 R10 2.45137 0.00000 -0.00007 0.00005 -0.00002 2.45135 R11 2.61345 0.00002 0.00003 0.00001 0.00004 2.61349 R12 2.50193 -0.00002 0.00003 -0.00004 -0.00001 2.50191 R13 2.50565 0.00002 -0.00014 0.00013 -0.00001 2.50564 R14 2.56615 0.00003 0.00000 0.00003 0.00004 2.56618 R15 2.18624 0.00002 0.00002 -0.00000 0.00002 2.18626 R16 2.97186 -0.00002 0.00008 -0.00007 0.00001 2.97187 R17 2.93636 -0.00001 0.00001 -0.00001 -0.00000 2.93636 R18 2.91752 -0.00001 0.00010 -0.00013 -0.00003 2.91748 R19 2.90852 -0.00001 0.00002 -0.00004 -0.00002 2.90850 R20 2.85790 -0.00001 -0.00004 0.00002 -0.00002 2.85787 R21 2.06221 0.00000 -0.00004 0.00003 -0.00002 2.06219 R22 2.06027 0.00000 0.00000 -0.00000 0.00000 2.06027 R23 2.05531 -0.00000 -0.00002 0.00002 -0.00000 2.05531 R24 2.63738 -0.00002 -0.00005 -0.00000 -0.00005 2.63733 R25 2.64395 0.00001 0.00008 -0.00004 0.00004 2.64399 R26 2.05816 0.00000 0.00002 -0.00001 0.00001 2.05817 R27 2.06240 0.00001 -0.00004 0.00004 -0.00001 2.06240 R28 2.06346 0.00001 -0.00002 0.00002 0.00000 2.06346 R29 2.61732 0.00002 -0.00006 0.00006 -0.00000 2.61732 R30 2.63241 -0.00000 -0.00008 0.00004 -0.00004 2.63238 R31 2.04326 0.00000 -0.00001 0.00001 -0.00000 2.04326 R32 2.59416 -0.00000 -0.00003 0.00001 -0.00002 2.59415 R33 2.78560 -0.00002 0.00004 -0.00005 -0.00001 2.78559 R34 2.61686 -0.00003 0.00008 -0.00008 0.00001 2.61687 R35 2.04419 -0.00000 0.00001 -0.00001 0.00000 2.04419 R36 2.61494 0.00001 0.00007 -0.00002 0.00005 2.61499 R37 2.04515 -0.00000 0.00003 -0.00002 0.00001 2.04516 R38 2.03887 0.00000 -0.00004 0.00003 -0.00001 2.03886 R39 2.03743 -0.00000 -0.00001 0.00000 -0.00001 2.03742 R40 2.65598 -0.00000 0.00003 -0.00002 0.00001 2.65600 R41 2.65432 -0.00002 0.00008 -0.00008 0.00000 2.65432 R42 2.03952 0.00000 -0.00004 0.00003 -0.00000 2.03952 R43 2.61842 0.00002 0.00000 0.00002 0.00002 2.61844 R44 2.04586 -0.00000 -0.00004 0.00002 -0.00002 2.04584 R45 2.62147 0.00002 -0.00005 0.00005 -0.00000 2.62147 R46 2.04369 0.00001 -0.00002 0.00002 0.00000 2.04369 R47 2.65395 -0.00002 0.00003 -0.00004 -0.00001 2.65394 R48 2.04610 -0.00001 -0.00000 -0.00001 -0.00001 2.04609 R49 2.65076 -0.00000 0.00003 -0.00002 0.00001 2.65078 R50 2.04636 -0.00001 0.00000 -0.00002 -0.00001 2.04635 R51 2.69885 0.00001 -0.00005 0.00003 -0.00002 2.69884 A1 1.55883 0.00000 -0.00009 0.00006 -0.00003 1.55881 A2 1.88915 0.00000 -0.00003 0.00002 -0.00001 1.88914 A3 2.10545 -0.00002 -0.00001 0.00004 0.00003 2.10548 A4 1.90554 0.00002 0.00001 -0.00001 -0.00001 1.90554 A5 2.27218 0.00000 0.00000 -0.00002 -0.00002 2.27216 A6 1.96568 -0.00000 -0.00000 0.00001 0.00000 1.96569 A7 1.79782 0.00000 -0.00018 0.00019 0.00002 1.79784 A8 1.79859 -0.00001 -0.00024 0.00022 -0.00002 1.79857 A9 1.87102 0.00001 -0.00009 0.00011 0.00002 1.87104 A10 1.90217 -0.00001 0.00009 -0.00005 0.00004 1.90221 A11 1.92553 -0.00001 0.00019 -0.00019 -0.00000 1.92553 A12 1.92213 -0.00000 -0.00024 0.00018 -0.00006 1.92207 A13 1.90794 0.00000 0.00001 0.00001 0.00001 1.90795 A14 1.93405 0.00001 0.00004 -0.00005 -0.00001 1.93403 A15 1.94943 -0.00000 0.00006 -0.00004 0.00001 1.94944 A16 1.98222 -0.00001 -0.00013 0.00011 -0.00002 1.98220 A17 1.85339 0.00000 -0.00013 0.00008 -0.00005 1.85335 A18 1.92230 0.00001 -0.00013 0.00010 -0.00003 1.92227 A19 1.88828 -0.00000 0.00021 -0.00018 0.00003 1.88830 A20 1.86252 0.00000 0.00015 -0.00009 0.00006 1.86258 A21 1.96111 -0.00001 -0.00005 0.00002 -0.00003 1.96108 A22 1.88657 -0.00001 0.00012 -0.00013 -0.00001 1.88657 A23 1.87181 0.00001 -0.00005 0.00008 0.00003 1.87184 A24 1.89641 0.00001 -0.00011 0.00012 0.00001 1.89642 A25 1.94497 -0.00000 0.00006 -0.00007 -0.00000 1.94497 A26 1.90139 -0.00000 0.00003 -0.00004 -0.00000 1.90139 A27 2.15150 0.00002 0.00012 -0.00004 0.00008 2.15158 A28 2.10902 -0.00001 -0.00006 0.00001 -0.00004 2.10897 A29 2.02262 -0.00001 -0.00006 0.00003 -0.00004 2.02258 A30 1.93354 0.00000 0.00004 -0.00001 0.00003 1.93357 A31 1.93266 -0.00000 0.00003 -0.00003 0.00001 1.93267 A32 1.91387 0.00001 -0.00010 0.00008 -0.00002 1.91385 A33 1.89950 -0.00000 0.00004 -0.00004 0.00000 1.89950 A34 1.89521 -0.00001 0.00002 -0.00003 -0.00002 1.89520 A35 1.88807 -0.00000 -0.00002 0.00001 -0.00000 1.88807 A36 1.97700 -0.00000 0.00002 -0.00003 -0.00001 1.97700 A37 2.10130 -0.00002 0.00006 -0.00009 -0.00002 2.10128 A38 2.20420 0.00002 -0.00009 0.00012 0.00004 2.20424 A39 2.08500 0.00000 0.00000 -0.00001 -0.00000 2.08500 A40 2.03268 -0.00001 -0.00005 0.00002 -0.00003 2.03265 A41 2.16551 0.00001 0.00004 -0.00001 0.00003 2.16554 A42 2.13599 0.00000 0.00003 -0.00002 0.00001 2.13600 A43 2.06411 0.00001 -0.00003 0.00006 0.00003 2.06414 A44 2.08305 -0.00001 0.00000 -0.00004 -0.00004 2.08300 A45 1.99647 -0.00001 -0.00000 -0.00001 -0.00001 1.99646 A46 2.08246 -0.00001 0.00001 -0.00002 -0.00001 2.08245 A47 2.20425 0.00001 -0.00001 0.00003 0.00003 2.20428 A48 2.04296 0.00000 0.00007 -0.00004 0.00003 2.04299 A49 2.11314 -0.00001 0.00001 -0.00003 -0.00001 2.11313 A50 2.12709 0.00000 -0.00008 0.00006 -0.00002 2.12707 A51 2.06408 0.00000 0.00006 -0.00003 0.00003 2.06412 A52 2.11885 -0.00001 0.00004 -0.00005 -0.00001 2.11884 A53 2.10025 0.00000 -0.00010 0.00007 -0.00002 2.10023 A54 1.92612 -0.00001 0.00013 -0.00012 0.00001 1.92613 A55 2.14716 0.00000 -0.00007 0.00003 -0.00005 2.14711 A56 2.20990 0.00001 -0.00005 0.00009 0.00004 2.20994 A57 1.92673 0.00001 0.00008 -0.00003 0.00005 1.92678 A58 2.10237 -0.00001 -0.00007 -0.00001 -0.00008 2.10229 A59 2.25408 0.00000 -0.00000 0.00003 0.00003 2.25411 A60 2.06562 0.00000 0.00009 -0.00004 0.00005 2.06567 A61 2.08235 0.00000 0.00005 -0.00003 0.00002 2.08238 A62 2.13521 -0.00001 -0.00014 0.00007 -0.00007 2.13514 A63 2.12141 0.00002 -0.00001 0.00005 0.00004 2.12145 A64 2.09390 -0.00001 -0.00002 -0.00000 -0.00003 2.09387 A65 2.06788 -0.00001 0.00003 -0.00005 -0.00002 2.06786 A66 1.99669 -0.00000 0.00028 -0.00028 -0.00000 1.99669 A67 2.12690 0.00000 -0.00017 0.00017 -0.00001 2.12690 A68 2.15959 -0.00000 -0.00011 0.00011 0.00001 2.15960 A69 2.11237 0.00000 -0.00001 0.00002 0.00001 2.11238 A70 2.10102 0.00000 0.00005 -0.00001 0.00003 2.10106 A71 2.06977 -0.00001 -0.00003 -0.00000 -0.00004 2.06974 A72 2.11171 0.00001 -0.00001 0.00004 0.00003 2.11173 A73 2.07870 -0.00000 -0.00003 0.00002 -0.00001 2.07868 A74 2.09278 -0.00001 0.00004 -0.00005 -0.00001 2.09277 A75 2.09273 0.00001 -0.00005 0.00004 -0.00001 2.09272 A76 2.09723 -0.00000 0.00002 -0.00002 -0.00000 2.09723 A77 2.09322 -0.00000 0.00003 -0.00002 0.00001 2.09323 A78 2.09312 0.00000 -0.00004 0.00003 -0.00002 2.09311 A79 2.09738 0.00000 0.00002 -0.00001 0.00001 2.09740 A80 2.09268 -0.00000 0.00002 -0.00002 0.00000 2.09268 A81 2.08856 -0.00001 0.00008 -0.00007 0.00001 2.08857 A82 2.09652 0.00001 -0.00006 0.00005 -0.00000 2.09651 A83 2.09811 -0.00000 -0.00003 0.00002 -0.00001 2.09810 A84 3.14125 -0.00002 -0.00023 -0.00003 -0.00026 3.14099 A85 3.14058 0.00003 0.00007 0.00062 0.00069 3.14126 D1 0.00900 -0.00000 0.00009 -0.00019 -0.00010 0.00890 D2 3.11359 0.00000 -0.00002 0.00001 -0.00001 3.11359 D3 -0.00589 0.00000 -0.00016 0.00027 0.00011 -0.00578 D4 3.13251 0.00000 0.00003 0.00009 0.00012 3.13263 D5 -2.77511 0.00001 0.00016 0.00002 0.00017 -2.77493 D6 -0.69508 0.00001 -0.00013 0.00027 0.00014 -0.69494 D7 1.43213 0.00001 0.00009 0.00005 0.00015 1.43228 D8 -3.14131 -0.00001 0.00026 -0.00028 -0.00002 -3.14133 D9 -0.00315 -0.00001 -0.00009 -0.00009 -0.00018 -0.00333 D10 -1.00713 -0.00000 0.00012 0.00003 0.00015 -1.00698 D11 1.08532 0.00000 0.00003 0.00011 0.00014 1.08546 D12 3.13297 -0.00000 0.00011 0.00004 0.00015 3.13312 D13 2.13870 -0.00000 0.00055 -0.00020 0.00035 2.13905 D14 -2.05204 0.00000 0.00046 -0.00013 0.00034 -2.05170 D15 -0.00438 -0.00000 0.00054 -0.00019 0.00035 -0.00403 D16 -0.00047 0.00001 0.00016 0.00000 0.00016 -0.00031 D17 -3.13706 0.00000 0.00013 -0.00008 0.00004 -3.13701 D18 3.13726 0.00001 -0.00024 0.00022 -0.00002 3.13724 D19 0.00067 0.00000 -0.00027 0.00013 -0.00013 0.00054 D20 -0.00947 0.00000 -0.00000 0.00006 0.00006 -0.00941 D21 -3.11147 -0.00000 0.00011 -0.00015 -0.00004 -3.11151 D22 0.00489 -0.00000 -0.00013 0.00015 0.00002 0.00491 D23 -3.13425 -0.00000 0.00001 -0.00004 -0.00004 -3.13429 D24 0.00586 0.00000 -0.00001 0.00015 0.00015 0.00600 D25 -3.13894 0.00000 0.00009 -0.00004 0.00005 -3.13889 D26 0.00378 -0.00001 -0.00015 0.00009 -0.00006 0.00371 D27 3.14014 0.00000 -0.00012 0.00017 0.00005 3.14019 D28 -0.00617 0.00000 0.00010 -0.00015 -0.00006 -0.00622 D29 3.13870 0.00000 0.00000 0.00005 0.00005 3.13874 D30 -0.91797 -0.00000 0.00006 0.00004 0.00010 -0.91787 D31 1.26895 -0.00000 -0.00017 0.00022 0.00006 1.26900 D32 -2.97281 -0.00000 -0.00014 0.00023 0.00009 -2.97273 D33 -2.98511 0.00000 0.00014 -0.00007 0.00007 -2.98504 D34 -0.79819 0.00001 -0.00009 0.00012 0.00003 -0.79816 D35 1.24323 0.00001 -0.00006 0.00012 0.00006 1.24330 D36 1.16929 -0.00000 0.00024 -0.00012 0.00011 1.16940 D37 -2.92698 -0.00000 0.00001 0.00006 0.00007 -2.92690 D38 -0.88555 -0.00000 0.00004 0.00007 0.00010 -0.88545 D39 1.14353 -0.00001 0.00015 -0.00026 -0.00011 1.14342 D40 -0.94319 -0.00000 0.00010 -0.00019 -0.00009 -0.94328 D41 -3.03833 -0.00000 0.00009 -0.00019 -0.00009 -3.03843 D42 -3.09175 -0.00001 -0.00005 -0.00005 -0.00010 -3.09185 D43 1.10471 0.00000 -0.00009 0.00001 -0.00008 1.10463 D44 -0.99043 -0.00000 -0.00010 0.00002 -0.00008 -0.99051 D45 -0.97851 -0.00001 -0.00017 0.00004 -0.00013 -0.97864 D46 -3.06524 0.00000 -0.00021 0.00011 -0.00010 -3.06534 D47 1.12281 0.00000 -0.00022 0.00012 -0.00011 1.12270 D48 -3.10171 0.00000 -0.00017 0.00006 -0.00011 -3.10182 D49 0.05050 0.00000 -0.00010 0.00003 -0.00008 0.05042 D50 1.12816 -0.00001 -0.00017 0.00003 -0.00014 1.12802 D51 -2.00282 -0.00000 -0.00011 -0.00000 -0.00011 -2.00293 D52 -0.99344 -0.00001 0.00010 -0.00016 -0.00007 -0.99351 D53 2.15876 -0.00000 0.00016 -0.00020 -0.00004 2.15873 D54 1.12904 -0.00000 -0.00027 0.00001 -0.00026 1.12878 D55 -0.98026 -0.00000 -0.00036 0.00008 -0.00028 -0.98055 D56 -3.06250 -0.00000 -0.00030 0.00003 -0.00027 -3.06277 D57 -1.09067 0.00000 -0.00004 -0.00018 -0.00022 -1.09090 D58 3.08321 0.00000 -0.00014 -0.00011 -0.00025 3.08296 D59 1.00097 0.00000 -0.00007 -0.00017 -0.00024 1.00073 D60 -3.12037 -0.00000 -0.00027 -0.00002 -0.00029 -3.12066 D61 1.05351 0.00000 -0.00036 0.00005 -0.00032 1.05320 D62 -1.02873 -0.00000 -0.00030 -0.00001 -0.00030 -1.02903 D63 1.92015 0.00000 0.00007 -0.00003 0.00004 1.92018 D64 -1.26362 0.00000 -0.00005 0.00020 0.00015 -1.26348 D65 -2.16170 0.00000 -0.00006 0.00008 0.00002 -2.16168 D66 0.93772 0.00000 -0.00018 0.00031 0.00013 0.93785 D67 -0.11594 -0.00000 0.00020 -0.00013 0.00007 -0.11588 D68 2.98348 0.00000 0.00008 0.00009 0.00017 2.98365 D69 0.00752 -0.00000 0.00001 -0.00001 -0.00000 0.00751 D70 -3.13471 -0.00000 0.00010 -0.00009 0.00001 -3.13470 D71 3.13898 -0.00000 -0.00005 0.00002 -0.00003 3.13895 D72 -0.00324 -0.00000 0.00004 -0.00006 -0.00002 -0.00326 D73 3.13475 0.00000 -0.00004 0.00004 0.00000 3.13475 D74 0.00238 0.00000 -0.00005 0.00006 0.00001 0.00240 D75 0.00302 0.00000 0.00002 0.00001 0.00003 0.00305 D76 -3.12935 0.00000 0.00001 0.00003 0.00004 -3.12931 D77 -3.14069 0.00000 0.00002 -0.00000 0.00002 -3.14068 D78 0.00146 0.00000 0.00005 -0.00003 0.00002 0.00147 D79 0.00151 0.00000 -0.00007 0.00007 0.00000 0.00152 D80 -3.13952 0.00000 -0.00004 0.00005 0.00000 -3.13952 D81 -0.00116 -0.00000 -0.00005 0.00002 -0.00003 -0.00118 D82 -3.14035 -0.00000 0.00003 -0.00003 -0.00000 -3.14035 D83 3.13112 -0.00000 -0.00003 -0.00001 -0.00004 3.13108 D84 -0.00808 -0.00000 0.00004 -0.00006 -0.00001 -0.00809 D85 0.00205 -0.00000 0.00019 -0.00029 -0.00010 0.00195 D86 -3.13599 -0.00000 -0.00001 -0.00010 -0.00011 -3.13610 D87 3.14099 -0.00000 0.00005 -0.00008 -0.00004 3.14095 D88 0.00294 -0.00000 -0.00015 0.00011 -0.00005 0.00290 D89 -3.03657 -0.00001 -0.00110 -0.00016 -0.00125 -3.03782 D90 0.10609 -0.00001 -0.00119 -0.00009 -0.00128 0.10481 D91 0.10779 -0.00001 -0.00095 -0.00037 -0.00132 0.10647 D92 -3.03273 -0.00001 -0.00104 -0.00031 -0.00135 -3.03408 D93 -3.14148 0.00000 -0.00009 0.00008 -0.00001 -3.14148 D94 0.00060 -0.00000 0.00004 -0.00004 -0.00000 0.00060 D95 -0.00045 0.00000 -0.00012 0.00011 -0.00001 -0.00045 D96 -3.14155 0.00000 0.00002 -0.00001 0.00000 -3.14155 D97 3.14132 -0.00000 0.00015 -0.00013 0.00002 3.14134 D98 -0.00076 -0.00000 0.00001 -0.00000 0.00001 -0.00075 D99 -0.00264 -0.00000 0.00007 -0.00008 -0.00001 -0.00265 D100 3.13846 0.00000 -0.00006 0.00005 -0.00001 3.13845 D101 -3.13626 -0.00000 -0.00011 0.00002 -0.00008 -3.13634 D102 0.01220 -0.00000 -0.00017 0.00001 -0.00016 0.01204 D103 0.00428 -0.00000 -0.00001 -0.00004 -0.00006 0.00423 D104 -3.13045 -0.00000 -0.00007 -0.00006 -0.00013 -3.13058 D105 3.13719 0.00000 0.00009 -0.00001 0.00007 3.13726 D106 -0.00308 0.00000 0.00008 -0.00001 0.00007 -0.00301 D107 -0.00337 0.00000 -0.00001 0.00005 0.00004 -0.00332 D108 3.13954 0.00000 -0.00001 0.00006 0.00004 3.13959 D109 -0.00234 0.00000 0.00002 0.00001 0.00004 -0.00231 D110 -3.14034 -0.00000 -0.00000 -0.00000 -0.00001 -3.14035 D111 3.13251 0.00000 0.00008 0.00003 0.00011 3.13262 D112 -0.00549 0.00000 0.00005 0.00001 0.00007 -0.00542 D113 0.00053 -0.00000 0.00001 -0.00003 -0.00001 0.00052 D114 -3.13994 -0.00000 0.00000 -0.00002 -0.00001 -3.13995 D115 3.14080 -0.00000 0.00002 -0.00003 -0.00001 3.14078 D116 0.00033 -0.00000 0.00001 -0.00002 -0.00001 0.00031 D117 -0.00058 -0.00000 -0.00002 0.00001 -0.00000 -0.00059 D118 3.14154 -0.00000 -0.00001 -0.00002 -0.00003 3.14151 D119 3.13742 0.00000 0.00001 0.00003 0.00004 3.13746 D120 -0.00364 -0.00000 0.00002 -0.00001 0.00001 -0.00363 D121 0.00148 0.00000 -0.00000 -0.00001 -0.00001 0.00147 D122 -3.14065 0.00000 -0.00001 0.00003 0.00002 -3.14062 D123 -3.14123 0.00000 0.00001 -0.00001 -0.00001 -3.14124 D124 -0.00017 0.00000 -0.00000 0.00002 0.00002 -0.00015 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004799 0.001800 NO RMS Displacement 0.000726 0.001200 YES Predicted change in Energy=-7.537324D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748257 -1.699890 2.557057 2 9 0 -3.578549 -1.135506 1.754872 3 9 0 -7.061230 -1.206956 -1.388529 4 8 0 -0.920951 0.295066 -1.309832 5 7 0 -2.139948 2.082277 0.702459 6 7 0 1.561343 -1.012871 0.219485 7 7 0 -1.828932 2.805857 -0.407631 8 7 0 -3.452350 3.838256 0.767582 9 7 0 8.713305 0.918322 -1.613063 10 6 0 -1.588303 -0.202602 -0.161174 11 6 0 -0.888003 -1.553951 0.234622 12 6 0 -1.448519 0.829741 0.991733 13 6 0 -3.074882 -0.471781 -0.479208 14 6 0 -0.809397 -2.524458 -0.957349 15 6 0 0.482637 -1.368346 0.846187 16 6 0 -3.991834 -0.922783 0.471340 17 6 0 -3.577668 -0.282039 -1.771026 18 6 0 2.667436 -0.966455 1.048391 19 6 0 -5.326539 -1.176988 0.202568 20 6 0 -4.910805 -0.522589 -2.095543 21 6 0 -3.109459 2.716893 1.386500 22 6 0 2.412389 -1.307002 2.353558 23 6 0 -5.758755 -0.966324 -1.096064 24 6 0 3.972296 -0.569640 0.489138 25 6 0 -2.645341 3.844815 -0.324556 26 6 0 5.148615 -0.624554 1.256385 27 6 0 4.059540 -0.122658 -0.839585 28 6 0 6.368637 -0.243059 0.721640 29 6 0 5.275647 0.260810 -1.385865 30 6 0 6.441334 0.204229 -0.607646 31 6 0 7.696368 0.598662 -1.163488 32 1 0 -1.515706 -2.008254 1.003036 33 1 0 -0.390765 1.052052 1.134484 34 1 0 -1.856896 0.443518 1.922855 35 1 0 -0.173162 -2.120296 -1.743527 36 1 0 -1.802548 -2.711715 -1.369276 37 1 0 -0.391999 -3.478081 -0.627634 38 1 0 -1.095069 1.251825 -1.373178 39 1 0 -2.897531 0.055705 -2.540727 40 1 0 -5.995984 -1.524091 0.978146 41 1 0 -5.282587 -0.371531 -3.100645 42 1 0 -3.522350 2.338669 2.308745 43 1 0 3.089635 -1.346631 3.191527 44 1 0 -2.652810 4.624609 -1.070669 45 1 0 5.118458 -0.973916 2.280631 46 1 0 3.160896 -0.078197 -1.439625 47 1 0 7.266321 -0.292105 1.325040 48 1 0 5.327360 0.604781 -2.411360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436585 0.000000 3 F 8.763488 4.692029 0.000000 4 O 4.660358 4.301369 6.321811 0.000000 5 N 5.107451 3.678488 6.277763 2.954555 0.000000 6 N 2.568530 5.365719 8.773377 3.195511 4.848996 7 N 5.977711 4.824098 6.666467 2.818238 1.361102 8 N 7.177631 5.072374 6.567115 4.824710 2.193194 9 N 9.364130 12.909333 15.918643 9.659156 11.158385 10 C 3.884606 2.915925 5.698075 1.418608 2.504166 11 C 2.844706 3.118540 6.392477 2.409417 3.874066 12 C 3.697986 2.996932 6.427776 2.421035 1.459657 13 C 5.034238 2.384392 4.154313 2.432573 2.965410 14 C 3.931571 4.117467 6.403682 2.843661 5.074184 15 C 1.762825 4.168111 7.869558 3.063563 4.336520 16 C 5.236657 1.365104 3.600147 3.753139 3.537411 17 C 6.281419 3.627721 3.624498 2.757516 3.711490 18 C 2.548970 6.288086 10.032117 4.475396 5.703102 19 C 6.536068 2.338126 2.354069 4.885028 4.585527 20 C 7.420088 4.120227 2.364859 4.147871 4.721418 21 C 5.979979 3.898298 6.222048 4.233795 1.345585 22 C 1.721948 6.023219 10.186397 5.205594 5.910762 23 C 7.498307 3.593014 1.356423 5.004113 5.062056 24 C 3.993517 7.677079 11.210286 5.284683 6.666161 25 C 7.110834 5.477089 6.793564 4.067556 2.101600 26 C 4.712881 8.756310 12.506602 6.653631 7.794673 27 C 4.998943 8.130035 11.186982 5.020051 6.758202 28 C 6.089317 10.040446 13.628766 7.586472 8.820634 29 C 6.315714 9.497932 12.423884 6.197159 7.916432 30 C 6.786173 10.381447 13.598546 7.396253 8.881545 31 C 8.209875 11.774885 14.869351 8.623907 10.121067 32 H 2.763259 2.362683 6.092167 3.317887 4.148792 33 H 3.300647 3.915643 7.480897 2.613198 2.075488 34 H 3.432671 2.342141 6.385485 3.368723 2.062769 35 H 4.418233 4.980489 6.957421 2.565395 5.245256 36 H 4.790249 3.924144 5.469772 3.133923 5.233381 37 H 3.821571 4.617152 7.086298 3.870636 5.978466 38 H 5.249497 4.653141 6.452978 0.974535 2.467731 39 H 6.508556 4.509428 4.500918 2.340783 3.898614 40 H 6.928827 2.568714 2.614665 5.856631 5.286862 41 H 8.375274 5.202254 2.606310 4.761852 5.510078 42 H 5.883001 3.518497 6.226152 4.902824 2.134695 43 H 2.451406 6.824458 11.137167 6.248376 6.730632 44 H 8.045305 6.482252 7.317264 4.669205 3.141729 45 H 4.438705 8.714383 12.722494 7.139762 8.032148 46 H 4.942083 7.532784 10.284385 4.100932 6.111884 47 H 6.781215 10.886105 14.610925 8.620832 9.721275 48 H 7.138968 9.985054 12.562076 6.352218 8.224327 6 7 8 9 10 6 N 0.000000 7 N 5.144892 0.000000 8 N 6.997925 2.254431 0.000000 9 N 7.631403 10.777505 12.735645 0.000000 10 C 3.274401 3.028113 4.545965 10.463632 0.000000 11 C 2.508444 4.506191 5.994649 10.085197 1.572646 12 C 3.612597 2.451116 3.621705 10.490734 1.553855 13 C 4.719696 3.507197 4.502598 11.923900 1.543866 14 C 3.047990 5.454714 7.102445 10.147146 2.575190 15 C 1.297199 4.933495 6.526791 8.889357 2.581187 16 C 5.559615 4.399260 4.800656 13.005959 2.587604 17 C 5.559287 3.801582 4.841185 12.350459 2.560372 18 C 1.382997 6.047119 7.785620 6.869371 4.489747 19 C 6.889857 5.335602 5.383726 14.310977 3.880225 20 C 6.891184 4.839994 5.416784 13.708588 3.857874 21 C 6.090111 2.206030 1.325929 12.329233 3.637673 22 C 2.316260 6.521393 7.961417 7.770953 4.852742 23 C 7.437517 5.490610 5.645943 14.603414 4.341654 24 C 2.466143 6.771441 8.639007 5.395411 5.610515 25 C 6.448975 1.323956 1.357966 11.800146 4.186360 26 C 3.754261 7.951278 9.702175 4.829204 6.897361 27 C 2.855713 6.590666 8.642934 4.831091 5.689003 28 C 4.894370 8.818802 10.635367 3.506724 8.005866 29 C 4.242107 7.609812 9.675401 3.507340 6.987734 30 C 5.097038 8.672126 10.629317 2.585081 8.052324 31 C 6.492164 9.806853 11.769363 1.156919 9.372928 32 H 3.327607 5.026307 6.163417 10.956345 2.149659 33 H 2.985273 2.742676 4.155822 9.510573 2.164944 34 H 4.087406 3.318522 3.924841 11.156043 2.198360 35 H 2.843995 5.365927 7.250040 9.392525 2.860772 36 H 4.089742 5.600808 7.084499 11.127434 2.793037 37 H 3.257363 6.449888 8.052401 10.159036 3.518166 38 H 3.836919 1.971256 4.102347 9.816974 1.956423 39 H 5.351839 3.640789 5.055732 11.679735 2.728200 40 H 7.612496 6.167102 5.938787 15.134164 4.740467 41 H 7.633738 5.410717 6.002938 14.133705 4.724062 42 H 6.437527 3.234908 2.151475 12.927073 4.037214 43 H 3.358587 7.374916 8.692302 7.735617 5.867921 44 H 7.155750 2.103866 2.153319 11.967427 5.026164 45 H 4.111315 8.353422 9.945103 5.627108 7.178996 46 H 2.486932 5.855011 7.996586 5.643792 4.919838 47 H 5.855641 9.763357 11.500458 3.491612 8.978931 48 H 4.870424 7.750624 9.881515 3.492880 7.317213 11 12 13 14 15 11 C 0.000000 12 C 2.563080 0.000000 13 C 2.542260 2.550036 0.000000 14 C 1.539110 3.931673 3.094273 0.000000 15 C 1.512321 2.929528 3.900826 2.501738 0.000000 16 C 3.176188 3.132187 1.395616 3.838544 4.512197 17 C 3.588130 3.660897 1.399138 3.654290 4.951357 18 C 3.694390 4.491171 5.962590 4.305663 2.230639 19 C 4.454630 4.437204 2.456032 4.854447 5.847853 20 C 4.761965 4.831924 2.446576 4.703670 6.201475 21 C 4.949929 2.544780 3.694551 6.185118 5.466650 22 C 3.929817 4.618100 6.231557 4.777469 2.449463 23 C 5.083331 5.114966 2.797902 5.190680 6.548964 24 C 4.965496 5.621041 7.114070 5.364534 3.597657 25 C 5.705050 3.500810 4.340672 6.658736 6.191279 26 C 6.192620 6.760710 8.406042 6.633865 4.742662 27 C 5.261245 5.882134 7.152044 5.430383 4.145817 28 C 7.390159 7.895048 9.522311 7.716733 5.993896 29 C 6.626456 7.154794 8.431492 6.705901 5.532554 30 C 7.584181 8.074594 9.541062 7.755071 6.331879 31 C 8.959904 9.398263 10.845917 9.063356 7.742470 32 H 1.091266 2.838813 2.643639 2.146730 2.104152 33 H 2.801472 1.090250 3.482895 4.164426 2.589260 34 H 2.789043 1.087624 2.844498 4.266347 3.148885 35 H 2.178261 4.220296 3.568765 1.089137 2.775270 36 H 2.179289 4.271019 2.725501 1.091374 3.454705 37 H 2.166053 4.721855 4.032088 1.091939 2.718110 38 H 3.240413 2.428145 2.773024 3.809834 3.778893 39 H 3.785731 3.895773 2.135312 3.677585 4.992459 40 H 5.161897 5.120561 3.429879 5.625616 6.481835 41 H 5.642207 5.735041 3.428694 5.407240 7.057545 42 H 5.137534 2.883081 3.983910 6.455810 5.649862 43 H 4.960632 5.492770 7.227788 5.814026 3.506783 44 H 6.556899 4.483842 5.147928 7.383778 7.029998 45 H 6.371826 6.931063 8.660235 6.930236 4.868680 46 H 4.623260 5.289855 6.321569 4.688285 3.749999 47 H 8.323116 8.793070 10.498956 8.683889 6.885199 48 H 7.091691 7.585789 8.688491 7.040318 6.162482 16 17 18 19 20 16 C 0.000000 17 C 2.368605 0.000000 18 C 6.684367 6.886135 0.000000 19 C 1.385026 2.784700 8.041354 0.000000 20 C 2.755640 1.392993 8.216512 2.425364 0.000000 21 C 3.855301 4.379816 6.859583 4.634593 5.085638 22 C 6.686138 7.344625 1.372765 8.033347 8.604590 23 C 2.362342 2.383476 8.694790 1.384787 1.383792 24 C 7.971975 7.886254 1.474071 9.323053 9.251609 25 C 5.017617 4.471290 7.297869 5.717097 5.229048 26 C 9.178946 9.242865 2.513247 10.542512 10.603667 27 C 8.196544 7.695448 2.492870 9.502429 9.066667 28 C 10.385761 10.253969 3.785361 11.743884 11.629294 29 C 9.525561 8.878300 3.772870 10.816502 10.241150 30 C 10.549188 10.098035 4.284305 11.876322 11.472278 31 C 11.899644 11.324691 5.712457 13.214202 12.691207 32 H 2.755387 3.863538 4.311157 3.981733 4.830641 33 H 4.160220 4.514215 3.665293 5.495357 5.774368 34 H 2.920896 4.139111 4.818951 4.198077 5.138798 35 H 4.574050 3.869186 4.146703 5.588775 5.012170 36 H 3.373591 3.035749 5.373248 4.152660 3.870529 37 H 4.549297 4.655160 4.298542 5.507626 5.595471 38 H 4.064777 2.945220 4.994116 5.127129 4.269683 39 H 3.350744 1.081248 6.700406 3.865912 2.141467 40 H 2.152915 3.866379 8.681632 1.081738 3.410012 41 H 3.837838 2.163942 8.987285 3.400281 1.082253 42 H 3.772736 4.849299 7.129220 4.477825 5.432527 43 H 7.597780 8.379332 2.217164 8.932784 9.624925 44 H 5.911373 5.041930 8.003463 6.513715 5.713366 45 H 9.288357 9.618587 2.743352 10.651645 10.951745 46 H 7.451621 6.749787 2.687513 8.714395 8.110491 47 H 11.308077 11.277314 4.656289 12.673716 12.650530 48 H 9.873742 8.971956 4.638303 11.113635 10.304888 21 22 23 24 25 21 C 0.000000 22 C 6.900560 0.000000 23 C 5.171845 8.876009 0.000000 24 C 7.858614 2.540290 9.867298 0.000000 25 C 2.101268 7.700269 5.782355 7.996414 0.000000 26 C 8.909432 3.025965 11.163402 1.405493 9.122521 27 C 8.025773 3.783113 9.857812 1.404604 7.807786 28 C 9.951767 4.409879 12.284168 2.429643 9.952740 29 C 9.166698 4.963826 11.106208 2.429817 8.758625 30 C 10.075105 5.223500 12.265843 2.810331 9.792940 31 C 11.302886 6.627338 13.545998 4.238493 10.871626 32 H 5.001411 4.212552 4.847195 5.696654 6.107127 33 H 3.197891 3.861210 6.153413 4.699218 3.874460 34 H 2.650439 4.634287 5.130889 6.087816 4.152267 35 H 6.466630 4.912497 5.740184 4.957232 6.611180 36 H 6.226724 5.796413 4.332736 6.433585 6.692520 37 H 7.058260 4.633107 5.943939 5.362209 7.667739 38 H 3.717528 5.721749 5.171745 5.697731 3.197898 39 H 4.748679 7.348895 3.364252 7.534300 4.396860 40 H 5.146332 8.522887 2.160955 10.025802 6.461347 41 H 5.864753 9.478190 2.144496 9.928678 5.695553 42 H 1.078920 6.965202 5.245684 8.242508 3.157831 43 H 7.628834 1.078158 9.839820 2.947152 8.497287 44 H 3.144135 8.518543 6.395785 8.561848 1.079267 45 H 9.062017 2.727467 11.389288 2.164849 9.501776 46 H 7.424073 4.056903 8.970338 2.149422 7.095476 47 H 10.803455 5.064437 13.265327 3.409745 10.866293 48 H 9.490241 5.903933 11.273878 3.410038 8.855311 26 27 28 29 30 26 C 0.000000 27 C 2.414762 0.000000 28 C 1.385620 2.789956 0.000000 29 C 2.789533 1.387223 2.426951 0.000000 30 C 2.415081 2.415284 1.404405 1.402730 0.000000 31 C 3.720630 3.721792 2.454602 2.454279 1.428163 32 H 6.811167 6.167178 8.084427 7.548376 8.414503 33 H 5.788834 5.008203 6.894728 6.251916 7.101507 34 H 7.117735 6.554070 8.341085 7.864743 8.678785 35 H 6.289517 4.766910 7.238522 5.957105 7.102478 36 H 7.718096 6.430230 8.788314 7.677045 8.777494 37 H 6.510803 5.578529 7.615256 6.832015 7.762361 38 H 7.029864 5.361335 7.894925 6.447347 7.647278 39 H 8.923076 7.164254 9.828234 8.256914 9.537991 40 H 11.184305 10.314151 12.433450 11.654359 12.656567 41 H 11.307419 9.615075 12.262846 10.715252 11.999870 42 H 9.223545 8.570598 10.344846 9.765879 10.598876 43 H 2.916431 4.323041 4.250890 5.321187 5.298374 44 H 9.686647 8.224693 10.406395 9.055524 10.122134 45 H 1.082610 3.403190 2.127805 3.872009 3.388240 46 H 3.393818 1.081473 3.871415 2.142426 3.396060 47 H 2.144741 3.872694 1.082743 3.408446 2.159219 48 H 3.872411 2.146395 3.408633 1.082880 2.157490 31 32 33 34 35 31 C 0.000000 32 H 9.815913 0.000000 33 H 8.419499 3.263165 0.000000 34 H 10.040639 2.640770 1.772394 0.000000 35 H 8.346177 3.059181 4.288833 4.780215 0.000000 36 H 10.061330 2.490983 4.735808 4.560326 1.773342 37 H 9.073514 2.466210 4.860778 4.902026 1.771070 38 H 8.818160 4.056038 2.612340 3.478156 3.515433 39 H 10.696836 4.327543 4.558921 4.599662 3.576688 40 H 14.020455 4.506431 6.170853 4.679317 6.455092 41 H 13.158538 5.805899 6.625167 6.134755 5.568319 42 H 11.871969 4.962584 3.583448 2.552302 6.893499 43 H 6.631162 5.141634 4.700881 5.411314 5.966503 44 H 11.105059 7.041884 4.768932 5.203478 7.217695 45 H 4.580456 6.834781 5.980781 7.126899 6.746056 46 H 4.594007 5.618035 4.529657 6.062729 3.921538 47 H 2.677906 8.953929 7.776505 9.172328 8.252532 48 H 2.677577 8.081683 6.743146 8.391958 6.174770 36 37 38 39 40 36 H 0.000000 37 H 1.768332 0.000000 38 H 4.026188 4.839644 0.000000 39 H 3.198421 4.735532 2.458200 0.000000 40 H 4.950327 6.148272 6.103557 4.947588 0.000000 41 H 4.537044 6.299547 4.811937 2.486871 4.298124 42 H 6.480117 7.228831 4.541968 5.396267 4.776010 43 H 6.826260 5.590245 6.715671 8.406631 9.353021 44 H 7.391465 8.423843 3.727431 4.805813 7.292528 45 H 8.015117 6.715206 7.544015 9.410723 11.204016 46 H 5.619265 4.984136 4.459440 6.159131 9.580431 47 H 9.765154 8.521340 8.920590 10.879753 13.323920 48 H 7.932256 7.250001 6.537896 8.244214 12.009953 41 42 43 44 45 41 H 0.000000 42 H 6.301200 0.000000 43 H 10.518381 7.620963 0.000000 44 H 5.999829 4.171578 9.316527 0.000000 45 H 11.726156 9.254057 2.254944 10.147280 0.000000 46 H 8.610310 8.034755 4.802246 7.486767 4.298217 47 H 13.306693 11.148276 4.694731 11.327076 2.447720 48 H 10.677045 10.178562 6.340959 9.035462 4.954867 46 47 48 46 H 0.000000 47 H 4.954154 0.000000 48 H 2.470687 4.304029 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2702910 0.0616322 0.0586625 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 3073.3420198807 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-12418.chk" B after Tr= -0.000010 -0.000043 0.000004 Rot= 1.000000 -0.000026 -0.000001 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42661323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1355 326. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3331 2901. Error on total polarization charges = 0.02052 SCF Done: E(RB3LYP) = -1795.82344211 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000010782 -0.000005530 -0.000012769 2 9 0.000000104 -0.000003884 0.000003675 3 9 -0.000037162 -0.000004032 -0.000007102 4 8 -0.000017446 0.000004153 -0.000002510 5 7 -0.000019851 0.000050119 0.000032226 6 7 -0.000001914 0.000006172 0.000007007 7 7 -0.000007048 0.000004736 -0.000003964 8 7 -0.000014697 0.000006676 -0.000001977 9 7 -0.000008552 0.000006203 0.000000670 10 6 0.000004172 -0.000032618 0.000011686 11 6 -0.000000057 0.000029517 0.000002779 12 6 -0.000002484 -0.000013057 -0.000021819 13 6 0.000006700 -0.000000051 0.000001662 14 6 -0.000001783 0.000004839 0.000014453 15 6 -0.000007386 0.000001712 -0.000011845 16 6 0.000022354 0.000003534 -0.000009460 17 6 0.000008325 0.000003891 0.000005796 18 6 0.000029010 0.000009110 -0.000001033 19 6 -0.000043709 -0.000000526 -0.000028073 20 6 -0.000016517 -0.000002436 -0.000006056 21 6 0.000022678 -0.000038571 -0.000000929 22 6 -0.000017682 -0.000006537 -0.000002424 23 6 0.000055446 0.000000524 0.000037582 24 6 -0.000015343 -0.000008391 -0.000011151 25 6 0.000028774 -0.000010590 -0.000011698 26 6 -0.000007113 0.000008891 -0.000011770 27 6 -0.000003628 -0.000016831 0.000031353 28 6 -0.000006165 0.000004094 -0.000020527 29 6 0.000008587 0.000004189 -0.000000643 30 6 0.000002193 0.000003887 0.000007392 31 6 0.000019319 -0.000005875 -0.000009013 32 1 0.000001395 -0.000012932 0.000004795 33 1 0.000000423 0.000007820 0.000005838 34 1 0.000003029 -0.000005384 0.000001141 35 1 -0.000000978 -0.000000669 -0.000001639 36 1 -0.000007689 0.000001227 -0.000005904 37 1 0.000003566 -0.000004819 -0.000007290 38 1 0.000009497 0.000007549 0.000003582 39 1 -0.000003048 0.000001019 -0.000001750 40 1 0.000006182 -0.000000783 0.000002713 41 1 0.000005111 0.000002858 0.000004118 42 1 -0.000000875 -0.000003706 0.000007917 43 1 -0.000000864 -0.000003819 0.000000127 44 1 -0.000003238 0.000004382 0.000004247 45 1 0.000001772 -0.000000056 0.000005890 46 1 -0.000003497 0.000003162 -0.000005792 47 1 -0.000001199 -0.000000002 -0.000001900 48 1 0.000000503 0.000000835 0.000002386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055446 RMS 0.000013584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037967 RMS 0.000006936 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= -8.01D-08 DEPred=-7.54D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 3.03D-03 DXMaxT set to 3.65D-01 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00120 0.00250 0.00344 0.00527 0.00667 Eigenvalues --- 0.00809 0.00890 0.01218 0.01484 0.01490 Eigenvalues --- 0.01615 0.01744 0.01759 0.02010 0.02033 Eigenvalues --- 0.02050 0.02111 0.02116 0.02138 0.02144 Eigenvalues --- 0.02153 0.02156 0.02163 0.02186 0.02193 Eigenvalues --- 0.02228 0.02241 0.02280 0.02285 0.02299 Eigenvalues --- 0.02360 0.02470 0.02475 0.02813 0.02911 Eigenvalues --- 0.03648 0.04686 0.04750 0.05152 0.05375 Eigenvalues --- 0.05465 0.05499 0.05643 0.06004 0.06221 Eigenvalues --- 0.07059 0.07844 0.08568 0.09466 0.12953 Eigenvalues --- 0.15035 0.15769 0.15977 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16014 Eigenvalues --- 0.16022 0.16039 0.16089 0.16180 0.17222 Eigenvalues --- 0.17506 0.18949 0.19402 0.21797 0.22012 Eigenvalues --- 0.22526 0.22820 0.23515 0.23668 0.23987 Eigenvalues --- 0.24380 0.24482 0.24642 0.24911 0.24991 Eigenvalues --- 0.25002 0.25224 0.25443 0.25728 0.26069 Eigenvalues --- 0.26455 0.27018 0.28206 0.28688 0.29752 Eigenvalues --- 0.30988 0.31404 0.31950 0.33241 0.34573 Eigenvalues --- 0.34693 0.34794 0.34849 0.35006 0.35228 Eigenvalues --- 0.35370 0.35629 0.35638 0.35679 0.35766 Eigenvalues --- 0.35785 0.35835 0.35882 0.36117 0.36251 Eigenvalues --- 0.36377 0.38397 0.40996 0.41438 0.41986 Eigenvalues --- 0.42470 0.42796 0.44025 0.45094 0.45514 Eigenvalues --- 0.46012 0.46452 0.47016 0.47297 0.47466 Eigenvalues --- 0.47660 0.48180 0.48546 0.49248 0.50710 Eigenvalues --- 0.51378 0.52962 0.54119 0.55081 0.61372 Eigenvalues --- 0.63247 0.66146 1.31114 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.64200418D-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. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.11531 -0.92269 0.30930 -0.64371 0.14179 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00138237 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33126 -0.00001 0.00027 -0.00011 0.00015 3.33141 R2 3.25401 -0.00001 -0.00004 -0.00003 -0.00006 3.25395 R3 2.57967 0.00000 0.00007 -0.00002 0.00005 2.57972 R4 2.56327 0.00004 -0.00024 0.00014 -0.00010 2.56316 R5 2.68078 0.00000 -0.00016 0.00006 -0.00010 2.68068 R6 1.84160 0.00000 -0.00003 0.00002 -0.00001 1.84159 R7 2.57211 0.00001 -0.00009 0.00003 -0.00006 2.57205 R8 2.75835 0.00001 -0.00003 0.00004 0.00001 2.75836 R9 2.54279 -0.00003 0.00011 -0.00008 0.00003 2.54282 R10 2.45135 0.00000 -0.00005 0.00003 -0.00003 2.45132 R11 2.61349 0.00001 0.00006 -0.00000 0.00006 2.61355 R12 2.50191 -0.00002 -0.00001 -0.00002 -0.00003 2.50189 R13 2.50564 0.00002 -0.00005 0.00005 -0.00001 2.50563 R14 2.56618 0.00001 0.00005 0.00001 0.00006 2.56624 R15 2.18626 -0.00001 0.00003 -0.00001 0.00002 2.18628 R16 2.97187 -0.00002 0.00006 -0.00007 -0.00001 2.97186 R17 2.93636 -0.00000 0.00000 -0.00000 0.00000 2.93637 R18 2.91748 -0.00000 -0.00005 0.00002 -0.00004 2.91745 R19 2.90850 -0.00000 -0.00003 0.00000 -0.00003 2.90847 R20 2.85787 -0.00001 -0.00003 -0.00001 -0.00004 2.85783 R21 2.06219 0.00001 -0.00003 0.00002 -0.00001 2.06218 R22 2.06027 0.00000 0.00000 0.00001 0.00001 2.06028 R23 2.05531 0.00000 -0.00000 0.00000 -0.00000 2.05531 R24 2.63733 -0.00000 -0.00010 0.00003 -0.00007 2.63726 R25 2.64399 -0.00000 0.00008 -0.00002 0.00005 2.64404 R26 2.05817 -0.00000 0.00002 -0.00001 0.00001 2.05818 R27 2.06240 0.00001 -0.00002 0.00002 0.00000 2.06240 R28 2.06346 0.00000 0.00000 0.00001 0.00001 2.06347 R29 2.61732 0.00002 -0.00003 0.00004 0.00001 2.61733 R30 2.63238 0.00001 -0.00008 0.00004 -0.00004 2.63233 R31 2.04326 0.00000 -0.00000 -0.00000 -0.00000 2.04326 R32 2.59415 0.00000 -0.00003 0.00001 -0.00002 2.59413 R33 2.78559 -0.00001 0.00000 -0.00003 -0.00003 2.78556 R34 2.61687 -0.00003 0.00005 -0.00006 -0.00001 2.61685 R35 2.04419 -0.00000 0.00001 -0.00001 0.00000 2.04419 R36 2.61499 0.00000 0.00010 -0.00003 0.00007 2.61505 R37 2.04516 -0.00000 0.00002 -0.00001 0.00000 2.04517 R38 2.03886 0.00001 -0.00002 0.00001 -0.00000 2.03886 R39 2.03742 0.00000 -0.00001 0.00000 -0.00001 2.03741 R40 2.65600 -0.00001 0.00003 -0.00001 0.00002 2.65601 R41 2.65432 -0.00002 0.00003 -0.00004 -0.00001 2.65431 R42 2.03952 0.00000 -0.00001 0.00001 -0.00000 2.03952 R43 2.61844 0.00001 0.00004 -0.00000 0.00003 2.61848 R44 2.04584 0.00001 -0.00004 0.00002 -0.00002 2.04582 R45 2.62147 0.00001 -0.00002 0.00003 0.00001 2.62148 R46 2.04369 0.00001 -0.00000 0.00001 0.00001 2.04370 R47 2.65394 -0.00001 0.00000 -0.00002 -0.00002 2.65393 R48 2.04609 -0.00000 -0.00002 0.00000 -0.00002 2.04607 R49 2.65078 -0.00001 0.00002 -0.00001 0.00001 2.65079 R50 2.04635 -0.00000 -0.00002 -0.00000 -0.00002 2.04633 R51 2.69884 0.00001 -0.00004 0.00003 -0.00001 2.69882 A1 1.55881 0.00001 -0.00007 0.00004 -0.00003 1.55877 A2 1.88914 0.00001 -0.00002 0.00003 0.00001 1.88916 A3 2.10548 -0.00002 0.00007 -0.00005 0.00002 2.10550 A4 1.90554 0.00002 -0.00004 0.00005 0.00001 1.90555 A5 2.27216 0.00000 -0.00003 -0.00001 -0.00003 2.27213 A6 1.96569 0.00000 0.00001 0.00000 0.00001 1.96570 A7 1.79784 -0.00000 0.00003 -0.00002 0.00001 1.79784 A8 1.79857 0.00000 -0.00005 0.00001 -0.00003 1.79854 A9 1.87104 0.00000 0.00004 -0.00002 0.00002 1.87106 A10 1.90221 -0.00001 0.00014 -0.00008 0.00006 1.90227 A11 1.92553 -0.00000 0.00002 -0.00001 0.00001 1.92554 A12 1.92207 0.00000 -0.00012 0.00006 -0.00006 1.92201 A13 1.90795 -0.00000 -0.00003 0.00004 0.00000 1.90795 A14 1.93403 0.00000 -0.00004 0.00001 -0.00003 1.93401 A15 1.94944 -0.00001 0.00002 -0.00003 -0.00001 1.94944 A16 1.98220 -0.00000 -0.00002 0.00001 -0.00001 1.98219 A17 1.85335 0.00001 -0.00013 0.00011 -0.00002 1.85332 A18 1.92227 0.00001 -0.00008 0.00006 -0.00002 1.92225 A19 1.88830 -0.00000 0.00009 -0.00008 0.00000 1.88830 A20 1.86258 -0.00000 0.00013 -0.00007 0.00006 1.86264 A21 1.96108 0.00000 -0.00006 0.00004 -0.00002 1.96106 A22 1.88657 -0.00001 0.00005 -0.00006 -0.00002 1.88655 A23 1.87184 0.00001 0.00003 -0.00000 0.00003 1.87187 A24 1.89642 0.00001 -0.00003 0.00009 0.00005 1.89647 A25 1.94497 -0.00001 0.00001 -0.00004 -0.00003 1.94493 A26 1.90139 -0.00000 0.00001 -0.00003 -0.00001 1.90137 A27 2.15158 0.00000 0.00013 -0.00004 0.00010 2.15168 A28 2.10897 0.00000 -0.00008 0.00004 -0.00004 2.10893 A29 2.02258 -0.00001 -0.00005 -0.00000 -0.00006 2.02253 A30 1.93357 0.00000 0.00004 0.00000 0.00004 1.93361 A31 1.93267 -0.00000 0.00002 -0.00002 0.00000 1.93267 A32 1.91385 0.00001 -0.00006 0.00006 -0.00000 1.91385 A33 1.89950 -0.00000 0.00002 -0.00003 -0.00001 1.89949 A34 1.89520 -0.00001 -0.00001 -0.00002 -0.00003 1.89517 A35 1.88807 -0.00000 -0.00001 0.00000 -0.00000 1.88807 A36 1.97700 -0.00000 -0.00001 -0.00001 -0.00002 1.97698 A37 2.10128 -0.00002 -0.00001 -0.00005 -0.00005 2.10123 A38 2.20424 0.00002 0.00002 0.00005 0.00007 2.20431 A39 2.08500 0.00000 -0.00002 0.00001 -0.00001 2.08499 A40 2.03265 -0.00000 -0.00003 -0.00001 -0.00004 2.03261 A41 2.16554 0.00000 0.00005 0.00000 0.00005 2.16559 A42 2.13600 -0.00000 0.00002 -0.00000 0.00002 2.13602 A43 2.06414 0.00000 0.00003 0.00002 0.00005 2.06420 A44 2.08300 -0.00000 -0.00004 -0.00002 -0.00007 2.08294 A45 1.99646 -0.00001 -0.00002 -0.00002 -0.00004 1.99642 A46 2.08245 -0.00001 -0.00002 -0.00000 -0.00002 2.08243 A47 2.20428 0.00001 0.00004 0.00002 0.00006 2.20434 A48 2.04299 -0.00000 0.00007 -0.00004 0.00003 2.04302 A49 2.11313 -0.00000 -0.00001 -0.00002 -0.00003 2.11310 A50 2.12707 0.00001 -0.00006 0.00005 -0.00000 2.12706 A51 2.06412 0.00000 0.00007 -0.00002 0.00005 2.06416 A52 2.11884 -0.00001 0.00000 -0.00003 -0.00002 2.11882 A53 2.10023 0.00000 -0.00007 0.00005 -0.00002 2.10020 A54 1.92613 -0.00001 0.00004 -0.00004 0.00000 1.92613 A55 2.14711 0.00000 -0.00010 0.00004 -0.00006 2.14705 A56 2.20994 0.00001 0.00005 -0.00000 0.00005 2.20999 A57 1.92678 0.00000 0.00009 -0.00002 0.00007 1.92686 A58 2.10229 -0.00000 -0.00013 0.00001 -0.00011 2.10218 A59 2.25411 0.00000 0.00004 0.00000 0.00004 2.25415 A60 2.06567 -0.00000 0.00010 -0.00003 0.00006 2.06573 A61 2.08238 -0.00000 0.00005 -0.00003 0.00003 2.08240 A62 2.13514 0.00000 -0.00015 0.00006 -0.00009 2.13506 A63 2.12145 0.00001 0.00007 0.00001 0.00007 2.12152 A64 2.09387 -0.00000 -0.00005 0.00002 -0.00003 2.09384 A65 2.06786 -0.00001 -0.00001 -0.00003 -0.00004 2.06782 A66 1.99669 -0.00001 0.00002 -0.00001 0.00001 1.99670 A67 2.12690 0.00001 -0.00003 0.00003 -0.00001 2.12689 A68 2.15960 -0.00000 0.00001 -0.00002 -0.00001 2.15959 A69 2.11238 0.00000 0.00000 0.00001 0.00001 2.11239 A70 2.10106 0.00000 0.00006 -0.00001 0.00005 2.10111 A71 2.06974 -0.00000 -0.00006 -0.00000 -0.00007 2.06967 A72 2.11173 0.00001 0.00003 0.00001 0.00004 2.11178 A73 2.07868 -0.00000 -0.00004 0.00002 -0.00002 2.07867 A74 2.09277 -0.00001 0.00001 -0.00004 -0.00003 2.09274 A75 2.09272 0.00001 -0.00003 0.00003 0.00000 2.09272 A76 2.09723 -0.00001 0.00001 -0.00002 -0.00002 2.09722 A77 2.09323 -0.00000 0.00002 -0.00001 0.00001 2.09324 A78 2.09311 0.00000 -0.00003 0.00002 -0.00001 2.09309 A79 2.09740 -0.00000 0.00003 -0.00001 0.00002 2.09741 A80 2.09268 -0.00000 0.00000 -0.00001 -0.00000 2.09268 A81 2.08857 -0.00001 0.00004 -0.00005 -0.00000 2.08856 A82 2.09651 0.00001 -0.00002 0.00002 0.00001 2.09652 A83 2.09810 0.00001 -0.00003 0.00002 -0.00000 2.09810 A84 3.14099 0.00001 -0.00110 0.00113 0.00003 3.14102 A85 3.14126 -0.00001 0.00033 -0.00048 -0.00015 3.14111 D1 0.00890 0.00000 -0.00008 0.00019 0.00010 0.00900 D2 3.11359 0.00000 -0.00003 0.00016 0.00013 3.11371 D3 -0.00578 -0.00000 0.00012 -0.00020 -0.00008 -0.00586 D4 3.13263 0.00000 0.00018 -0.00005 0.00013 3.13276 D5 -2.77493 0.00001 0.00010 0.00020 0.00030 -2.77463 D6 -0.69494 0.00001 0.00006 0.00021 0.00027 -0.69467 D7 1.43228 0.00001 0.00011 0.00017 0.00028 1.43256 D8 -3.14133 -0.00000 0.00019 -0.00011 0.00008 -3.14125 D9 -0.00333 0.00000 -0.00016 0.00009 -0.00007 -0.00340 D10 -1.00698 -0.00000 0.00028 -0.00012 0.00016 -1.00682 D11 1.08546 0.00000 0.00023 -0.00003 0.00020 1.08566 D12 3.13312 -0.00000 0.00028 -0.00009 0.00019 3.13332 D13 2.13905 -0.00001 0.00070 -0.00036 0.00034 2.13939 D14 -2.05170 -0.00000 0.00065 -0.00027 0.00039 -2.05131 D15 -0.00403 -0.00000 0.00071 -0.00033 0.00038 -0.00366 D16 -0.00031 0.00000 0.00013 0.00001 0.00014 -0.00017 D17 -3.13701 -0.00000 0.00006 -0.00008 -0.00002 -3.13703 D18 3.13724 0.00000 -0.00025 0.00023 -0.00002 3.13722 D19 0.00054 0.00000 -0.00033 0.00014 -0.00019 0.00035 D20 -0.00941 -0.00000 0.00002 -0.00012 -0.00009 -0.00950 D21 -3.11151 -0.00000 -0.00003 -0.00008 -0.00011 -3.11162 D22 0.00491 -0.00000 0.00008 -0.00005 0.00003 0.00494 D23 -3.13429 -0.00000 -0.00001 -0.00002 -0.00003 -3.13432 D24 0.00600 -0.00000 0.00013 -0.00016 -0.00003 0.00598 D25 -3.13889 -0.00000 0.00005 0.00000 0.00005 -3.13884 D26 0.00371 -0.00000 -0.00005 -0.00010 -0.00015 0.00356 D27 3.14019 -0.00000 0.00003 -0.00001 0.00002 3.14022 D28 -0.00622 0.00000 -0.00006 0.00017 0.00011 -0.00611 D29 3.13874 0.00000 0.00003 0.00000 0.00003 3.13878 D30 -0.91787 -0.00000 0.00010 -0.00030 -0.00019 -0.91807 D31 1.26900 0.00000 0.00000 -0.00024 -0.00024 1.26877 D32 -2.97273 -0.00000 0.00007 -0.00024 -0.00018 -2.97290 D33 -2.98504 -0.00000 -0.00002 -0.00022 -0.00024 -2.98528 D34 -0.79816 0.00000 -0.00012 -0.00016 -0.00028 -0.79844 D35 1.24330 0.00000 -0.00006 -0.00016 -0.00022 1.24307 D36 1.16940 -0.00001 0.00013 -0.00029 -0.00016 1.16924 D37 -2.92690 -0.00000 0.00003 -0.00024 -0.00021 -2.92711 D38 -0.88545 -0.00000 0.00009 -0.00024 -0.00015 -0.88560 D39 1.14342 -0.00001 0.00001 -0.00025 -0.00024 1.14318 D40 -0.94328 -0.00000 0.00001 -0.00025 -0.00025 -0.94353 D41 -3.03843 -0.00000 0.00001 -0.00025 -0.00024 -3.03867 D42 -3.09185 -0.00001 0.00007 -0.00029 -0.00022 -3.09207 D43 1.10463 0.00000 0.00007 -0.00029 -0.00022 1.10441 D44 -0.99051 0.00000 0.00007 -0.00029 -0.00022 -0.99073 D45 -0.97864 -0.00000 -0.00008 -0.00019 -0.00028 -0.97892 D46 -3.06534 0.00000 -0.00008 -0.00020 -0.00028 -3.06562 D47 1.12270 0.00000 -0.00008 -0.00020 -0.00028 1.12242 D48 -3.10182 0.00000 0.00000 -0.00018 -0.00018 -3.10199 D49 0.05042 0.00000 0.00008 -0.00023 -0.00014 0.05028 D50 1.12802 -0.00000 -0.00004 -0.00017 -0.00021 1.12781 D51 -2.00293 -0.00000 0.00004 -0.00022 -0.00018 -2.00311 D52 -0.99351 -0.00001 0.00016 -0.00027 -0.00012 -0.99363 D53 2.15873 -0.00001 0.00024 -0.00032 -0.00008 2.15864 D54 1.12878 -0.00000 -0.00037 0.00008 -0.00029 1.12850 D55 -0.98055 0.00000 -0.00043 0.00013 -0.00030 -0.98085 D56 -3.06277 -0.00000 -0.00039 0.00009 -0.00030 -3.06307 D57 -1.09090 -0.00000 -0.00030 0.00005 -0.00025 -1.09115 D58 3.08296 0.00000 -0.00036 0.00009 -0.00027 3.08269 D59 1.00073 -0.00000 -0.00032 0.00006 -0.00026 1.00047 D60 -3.12066 0.00000 -0.00046 0.00014 -0.00032 -3.12097 D61 1.05320 0.00000 -0.00052 0.00019 -0.00033 1.05286 D62 -1.02903 0.00000 -0.00049 0.00016 -0.00033 -1.02936 D63 1.92018 0.00001 0.00004 0.00024 0.00027 1.92046 D64 -1.26348 0.00001 0.00009 0.00020 0.00030 -1.26318 D65 -2.16168 0.00000 -0.00001 0.00025 0.00024 -2.16144 D66 0.93785 0.00000 0.00005 0.00022 0.00026 0.93811 D67 -0.11588 -0.00000 0.00012 0.00014 0.00026 -0.11561 D68 2.98365 -0.00000 0.00018 0.00011 0.00029 2.98394 D69 0.00751 -0.00000 0.00002 -0.00003 -0.00002 0.00750 D70 -3.13470 -0.00000 0.00006 -0.00007 -0.00001 -3.13471 D71 3.13895 -0.00000 -0.00006 0.00001 -0.00005 3.13890 D72 -0.00326 -0.00000 -0.00002 -0.00002 -0.00004 -0.00331 D73 3.13475 0.00000 -0.00002 0.00004 0.00002 3.13477 D74 0.00240 0.00000 -0.00001 0.00004 0.00003 0.00242 D75 0.00305 0.00000 0.00006 -0.00001 0.00005 0.00310 D76 -3.12931 0.00000 0.00006 -0.00001 0.00006 -3.12925 D77 -3.14068 0.00000 0.00003 -0.00000 0.00003 -3.14065 D78 0.00147 0.00000 0.00004 -0.00002 0.00002 0.00149 D79 0.00152 0.00000 -0.00002 0.00004 0.00002 0.00154 D80 -3.13952 0.00000 -0.00001 0.00002 0.00001 -3.13951 D81 -0.00118 0.00000 -0.00006 0.00003 -0.00003 -0.00121 D82 -3.14035 -0.00000 0.00000 -0.00001 -0.00001 -3.14036 D83 3.13108 0.00000 -0.00006 0.00003 -0.00004 3.13104 D84 -0.00809 -0.00000 -0.00000 -0.00002 -0.00002 -0.00811 D85 0.00195 0.00000 -0.00014 0.00019 0.00005 0.00200 D86 -3.13610 -0.00000 -0.00020 0.00002 -0.00018 -3.13629 D87 3.14095 0.00000 -0.00004 0.00016 0.00012 3.14106 D88 0.00290 -0.00000 -0.00011 -0.00001 -0.00012 0.00278 D89 -3.03782 -0.00001 -0.00211 -0.00027 -0.00238 -3.04020 D90 0.10481 -0.00001 -0.00219 -0.00020 -0.00239 0.10242 D91 0.10647 -0.00001 -0.00220 -0.00024 -0.00245 0.10403 D92 -3.03408 -0.00001 -0.00229 -0.00017 -0.00246 -3.03654 D93 -3.14148 0.00000 -0.00004 0.00004 0.00000 -3.14148 D94 0.00060 -0.00000 0.00001 -0.00001 -0.00000 0.00060 D95 -0.00045 0.00000 -0.00005 0.00006 0.00001 -0.00044 D96 -3.14155 0.00000 0.00001 0.00000 0.00001 -3.14154 D97 3.14134 -0.00000 0.00008 -0.00008 0.00000 3.14134 D98 -0.00075 -0.00000 0.00002 -0.00002 0.00000 -0.00074 D99 -0.00265 -0.00000 0.00002 -0.00003 -0.00002 -0.00266 D100 3.13845 0.00000 -0.00004 0.00003 -0.00001 3.13843 D101 -3.13634 -0.00000 -0.00016 0.00002 -0.00013 -3.13648 D102 0.01204 -0.00000 -0.00028 0.00001 -0.00027 0.01177 D103 0.00423 -0.00000 -0.00007 -0.00005 -0.00012 0.00411 D104 -3.13058 -0.00000 -0.00020 -0.00005 -0.00025 -3.13083 D105 3.13726 0.00000 0.00013 -0.00002 0.00011 3.13737 D106 -0.00301 0.00000 0.00013 -0.00003 0.00010 -0.00291 D107 -0.00332 0.00000 0.00005 0.00005 0.00010 -0.00322 D108 3.13959 0.00000 0.00005 0.00004 0.00009 3.13967 D109 -0.00231 0.00000 0.00005 0.00001 0.00006 -0.00225 D110 -3.14035 0.00000 -0.00001 0.00000 -0.00001 -3.14036 D111 3.13262 0.00000 0.00017 0.00002 0.00019 3.13281 D112 -0.00542 0.00000 0.00011 0.00001 0.00012 -0.00530 D113 0.00052 -0.00000 -0.00000 -0.00001 -0.00001 0.00051 D114 -3.13995 -0.00000 -0.00002 -0.00002 -0.00004 -3.13999 D115 3.14078 0.00000 0.00000 -0.00000 -0.00000 3.14078 D116 0.00031 -0.00000 -0.00002 -0.00001 -0.00003 0.00029 D117 -0.00059 0.00000 0.00001 0.00003 0.00003 -0.00056 D118 3.14151 0.00000 -0.00002 0.00002 0.00000 3.14151 D119 3.13746 0.00000 0.00006 0.00003 0.00010 3.13756 D120 -0.00363 0.00000 0.00004 0.00002 0.00007 -0.00356 D121 0.00147 -0.00000 -0.00003 -0.00003 -0.00005 0.00142 D122 -3.14062 -0.00000 -0.00001 -0.00002 -0.00002 -3.14065 D123 -3.14124 -0.00000 -0.00001 -0.00002 -0.00003 -3.14127 D124 -0.00015 -0.00000 0.00001 -0.00001 0.00000 -0.00015 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.008985 0.001800 NO RMS Displacement 0.001382 0.001200 NO Predicted change in Energy=-7.207981D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748346 -1.700800 2.556870 2 9 0 -3.578813 -1.136329 1.754510 3 9 0 -7.061148 -1.206465 -1.389286 4 8 0 -0.920865 0.295205 -1.309463 5 7 0 -2.139730 2.082124 0.702997 6 7 0 1.561231 -1.012948 0.219422 7 7 0 -1.828410 2.805807 -0.406903 8 7 0 -3.451679 3.838449 0.768346 9 7 0 8.712903 0.918681 -1.613597 10 6 0 -1.588317 -0.202661 -0.161016 11 6 0 -0.888111 -1.554104 0.234606 12 6 0 -1.448635 0.829376 0.992180 13 6 0 -3.074861 -0.471716 -0.479225 14 6 0 -0.809656 -2.524480 -0.957463 15 6 0 0.482581 -1.368667 0.846052 16 6 0 -3.991934 -0.923065 0.470987 17 6 0 -3.577530 -0.281504 -1.771050 18 6 0 2.667379 -0.966661 1.048314 19 6 0 -5.326626 -1.177141 0.201992 20 6 0 -4.910619 -0.521890 -2.095790 21 6 0 -3.109071 2.716932 1.387131 22 6 0 2.412373 -1.307613 2.353374 23 6 0 -5.758753 -0.965994 -1.096583 24 6 0 3.972168 -0.569635 0.489083 25 6 0 -2.644516 3.844976 -0.323716 26 6 0 5.148154 -0.621942 1.257038 27 6 0 4.059711 -0.125077 -0.840428 28 6 0 6.368123 -0.240395 0.722162 29 6 0 5.275742 0.258442 -1.386850 30 6 0 6.441097 0.204375 -0.607945 31 6 0 7.696052 0.598844 -1.163920 32 1 0 -1.515831 -2.008420 1.002989 33 1 0 -0.390884 1.051465 1.135322 34 1 0 -1.857358 0.442982 1.923077 35 1 0 -0.173666 -2.120190 -1.743783 36 1 0 -1.802882 -2.711848 -1.369162 37 1 0 -0.392035 -3.478076 -0.627936 38 1 0 -1.094721 1.252026 -1.372489 39 1 0 -2.897352 0.056477 -2.540607 40 1 0 -5.996129 -1.524526 0.977396 41 1 0 -5.282268 -0.370449 -3.100887 42 1 0 -3.522111 2.338595 2.309262 43 1 0 3.089624 -1.347587 3.191316 44 1 0 -2.651715 4.624881 -1.069712 45 1 0 5.117832 -0.969161 2.281998 46 1 0 3.161330 -0.082548 -1.441007 47 1 0 7.265517 -0.287418 1.326137 48 1 0 5.327664 0.600489 -2.412967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436971 0.000000 3 F 8.763829 4.692018 0.000000 4 O 4.660347 4.301384 6.321745 0.000000 5 N 5.107675 3.679005 6.277963 2.954439 0.000000 6 N 2.568576 5.365796 8.773301 3.195239 4.848755 7 N 5.977719 4.824526 6.666704 2.818045 1.361071 8 N 7.177904 5.073175 6.567709 4.824613 2.193207 9 N 9.364222 12.909434 15.918142 9.658711 11.157950 10 C 3.884755 2.915999 5.698083 1.418554 2.504160 11 C 2.844718 3.118416 6.392516 2.409391 3.874028 12 C 3.698211 2.997132 6.427779 2.421042 1.459664 13 C 5.034424 2.384376 4.154341 2.432522 2.965505 14 C 3.931456 4.117036 6.403498 2.843747 5.074153 15 C 1.762907 4.168237 7.869619 3.063393 4.336466 16 C 5.236987 1.365131 3.600139 3.753086 3.537746 17 C 6.281600 3.627713 3.624484 2.757450 3.711458 18 C 2.548998 6.288276 10.032130 4.475144 5.702862 19 C 6.536432 2.338125 2.354059 4.884980 4.585861 20 C 7.420307 4.120201 2.364861 4.147781 4.721432 21 C 5.980327 3.899134 6.222576 4.233749 1.345601 22 C 1.721916 6.023478 10.186527 5.205370 5.910643 23 C 7.498666 3.593033 1.356368 5.004109 5.062296 24 C 3.993533 7.677224 11.210169 5.284363 6.665800 25 C 7.110902 5.477713 6.794052 4.067376 2.101570 26 C 4.712941 8.756257 12.506469 6.652900 7.793086 27 C 4.998967 8.130399 11.186785 5.020236 6.759214 28 C 6.089403 10.040417 13.628530 7.585757 8.819185 29 C 6.315764 9.498245 12.423559 6.197199 7.917228 30 C 6.786248 10.381583 13.598220 7.395867 8.881166 31 C 8.209949 11.775000 14.868924 8.623493 10.120678 32 H 2.763271 2.362461 6.092344 3.317847 4.148710 33 H 3.300546 3.915703 7.480931 2.613386 2.075482 34 H 3.433248 2.342231 6.385284 3.368705 2.062793 35 H 4.418326 4.980066 6.956864 2.565360 5.245148 36 H 4.790063 3.923457 5.469547 3.134307 5.233496 37 H 3.821278 4.616858 7.086391 3.870632 5.978432 38 H 5.249375 4.653287 6.453117 0.974528 2.467539 39 H 6.508718 4.509457 4.500862 2.340771 3.898488 40 H 6.929195 2.568661 2.614691 5.856573 5.287252 41 H 8.375460 5.202231 2.606322 4.761736 5.510008 42 H 5.883436 3.519384 6.226676 4.902764 2.134675 43 H 2.451299 6.824741 11.137324 6.248183 6.730586 44 H 8.045294 6.482845 7.317775 4.668985 3.141694 45 H 4.438835 8.714230 12.722507 7.138842 8.029682 46 H 4.942089 7.533346 10.284207 4.101745 6.114229 47 H 6.781289 10.885938 14.610664 8.619901 9.719142 48 H 7.139004 9.985476 12.561675 6.352561 8.225962 6 7 8 9 10 6 N 0.000000 7 N 5.144399 0.000000 8 N 6.997616 2.254453 0.000000 9 N 7.631354 10.776671 12.734824 0.000000 10 C 3.274286 3.028033 4.546031 10.463390 0.000000 11 C 2.508457 4.506053 5.994696 10.085137 1.572642 12 C 3.612562 2.451111 3.621714 10.490705 1.553858 13 C 4.719575 3.507282 4.502883 11.923564 1.543846 14 C 3.048096 5.454626 7.102505 10.147167 2.575167 15 C 1.297184 4.933235 6.526753 8.889321 2.581158 16 C 5.559587 4.399547 4.801282 13.005784 2.587621 17 C 5.559124 3.801554 4.841321 12.349898 2.560350 18 C 1.383028 6.046594 7.785264 6.869399 4.489669 19 C 6.889835 5.335929 5.384452 14.310737 3.880250 20 C 6.891022 4.840032 5.417041 13.707957 3.857842 21 C 6.089931 2.206025 1.325925 12.328712 3.637784 22 C 2.316251 6.521012 7.961242 7.771095 4.852690 23 C 7.437489 5.490878 5.646524 14.603018 4.341716 24 C 2.466143 6.770754 8.638443 5.395453 5.610374 25 C 6.448467 1.323942 1.357996 11.799066 4.186334 26 C 3.754404 7.949253 9.700054 4.829233 6.896864 27 C 2.855521 6.591510 8.643996 4.831088 5.689275 28 C 4.894466 8.816875 10.633325 3.506740 8.005396 29 C 4.241949 7.610410 9.676218 3.507336 6.987889 30 C 5.097009 8.671368 10.628626 2.585087 8.052137 31 C 6.492114 9.806077 11.768628 1.156932 9.372713 32 H 3.327649 5.026160 6.163476 10.956342 2.149634 33 H 2.985201 2.742746 4.155770 9.510684 2.164988 34 H 4.087655 3.318522 3.924852 11.156378 2.198336 35 H 2.844297 5.365712 7.249933 9.392699 2.860648 36 H 4.089879 5.600992 7.084762 11.127543 2.793147 37 H 3.257318 6.449746 8.052488 10.158883 3.518160 38 H 3.836452 1.971013 4.102196 9.816248 1.956379 39 H 5.351672 3.640624 5.055666 11.679073 2.728219 40 H 7.612485 6.167491 5.939649 15.134006 4.740476 41 H 7.633526 5.410664 6.003069 14.132894 4.724009 42 H 6.437440 3.234881 2.151498 12.926737 4.037303 43 H 3.358589 7.374613 8.692203 7.735918 5.867889 44 H 7.155130 2.103848 2.153340 11.966046 5.026102 45 H 4.111635 8.350500 9.941870 5.627090 7.178320 46 H 2.486561 5.857429 7.999209 5.643776 4.920564 47 H 5.855775 9.760686 11.497487 3.491652 8.978262 48 H 4.870182 7.752234 9.883421 3.492861 7.317591 11 12 13 14 15 11 C 0.000000 12 C 2.563022 0.000000 13 C 2.542241 2.549997 0.000000 14 C 1.539095 3.931635 3.094141 0.000000 15 C 1.512300 2.929563 3.900804 2.501689 0.000000 16 C 3.176130 3.132262 1.395579 3.838216 4.512264 17 C 3.588194 3.660832 1.399167 3.654312 4.951329 18 C 3.694418 4.491154 5.962522 4.305776 2.230663 19 C 4.454613 4.437265 2.456039 4.854140 5.847938 20 C 4.762014 4.831854 2.446591 4.703622 6.201457 21 C 4.950023 2.544780 3.694852 6.185211 5.466704 22 C 3.929775 4.618111 6.231539 4.777434 2.449457 23 C 5.083413 5.115018 2.797985 5.190549 6.549064 24 C 4.965507 5.620982 7.113918 5.364677 3.597651 25 C 5.704976 3.500795 4.340877 6.658703 6.191056 26 C 6.192802 6.759741 8.405662 6.634694 4.742792 27 C 5.261061 5.883137 7.152115 5.429693 4.145671 28 C 7.390296 7.894239 9.521911 7.717428 5.993992 29 C 6.626276 7.155626 8.431458 6.705304 5.532425 30 C 7.584156 8.074583 9.540813 7.755142 6.331862 31 C 8.959850 9.398256 10.845620 9.063379 7.742432 32 H 1.091260 2.838611 2.643670 2.146712 2.104177 33 H 2.801341 1.090252 3.482898 4.164433 2.589142 34 H 2.789037 1.087623 2.844300 4.266266 3.149186 35 H 2.178281 4.220305 3.568403 1.089143 2.775373 36 H 2.179276 4.271029 2.725455 1.091376 3.454656 37 H 2.166042 4.721792 4.032105 1.091943 2.717941 38 H 3.240341 2.428075 2.773115 3.809923 3.778603 39 H 3.785872 3.895734 2.135368 3.677793 4.992439 40 H 5.161827 5.120623 3.429863 5.625219 6.481916 41 H 5.642265 5.734939 3.428704 5.407252 7.057496 42 H 5.137631 2.883010 3.984161 6.455881 5.649985 43 H 4.960561 5.492827 7.227786 5.813934 3.506762 44 H 6.556782 4.483822 5.148110 7.383708 7.029693 45 H 6.372231 6.929419 8.659793 6.931683 4.868993 46 H 4.622892 5.291860 6.321911 4.686745 3.749724 47 H 8.323316 8.791769 10.498415 8.684912 6.885332 48 H 7.091388 7.587203 8.688580 7.039221 6.162273 16 17 18 19 20 16 C 0.000000 17 C 2.368557 0.000000 18 C 6.684434 6.886011 0.000000 19 C 1.385032 2.784671 8.041435 0.000000 20 C 2.755588 1.392970 8.216402 2.425329 0.000000 21 C 3.855949 4.379975 6.859375 4.635289 5.085890 22 C 6.686285 7.344570 1.372755 8.033528 8.604570 23 C 2.362365 2.383520 8.694843 1.384780 1.383827 24 C 7.971962 7.886011 1.474057 9.323039 9.251365 25 C 5.018098 4.471368 7.297298 5.717669 5.229243 26 C 9.178768 9.242445 2.513293 10.542409 10.603319 27 C 8.196682 7.695322 2.492829 9.502463 9.066433 28 C 10.385563 10.253478 3.785412 11.743731 11.628848 29 C 9.525615 8.878039 3.772858 10.816447 10.240774 30 C 10.549093 10.097613 4.284328 11.876190 11.471817 31 C 11.899502 11.324190 5.712472 13.214007 12.690649 32 H 2.755379 3.863695 4.311213 3.981806 4.830817 33 H 4.160250 4.514258 3.665157 5.495393 5.774386 34 H 2.920799 4.138895 4.819289 4.197946 5.138548 35 H 4.573564 3.868824 4.147044 5.588235 5.011705 36 H 3.373106 3.036027 5.373369 4.152183 3.870650 37 H 4.549175 4.655337 4.298492 5.507565 5.595644 38 H 4.064883 2.945320 4.993622 5.127267 4.269780 39 H 3.350718 1.081246 6.700253 3.865881 2.141405 40 H 2.152905 3.866352 8.681740 1.081740 3.409998 41 H 3.837789 2.163910 8.987114 3.400254 1.082255 42 H 3.773382 4.849426 7.129130 4.478533 5.432753 43 H 7.597952 8.379293 2.217172 8.932993 9.624923 44 H 5.911822 5.041986 8.002758 6.514279 5.713557 45 H 9.288150 9.618180 2.743483 10.651590 10.951479 46 H 7.451938 6.749871 2.687445 8.714527 8.110371 47 H 11.307765 11.276714 4.656333 12.673491 12.650014 48 H 9.873871 8.971759 4.638270 11.113590 10.304503 21 22 23 24 25 21 C 0.000000 22 C 6.900502 0.000000 23 C 5.172388 8.876159 0.000000 24 C 7.858242 2.540306 9.867232 0.000000 25 C 2.101260 7.699878 5.782840 7.995621 0.000000 26 C 8.907681 3.025987 11.163267 1.405501 9.120190 27 C 8.026859 3.783184 9.857738 1.404598 7.808648 28 C 9.950134 4.409962 12.283951 2.429675 9.950466 29 C 9.167564 4.963939 11.106016 2.429844 8.759222 30 C 10.074670 5.223613 12.265597 2.810368 9.791993 31 C 11.302427 6.627458 13.545665 4.238522 10.870634 32 H 5.001493 4.212535 4.847396 5.696695 6.107072 33 H 3.197770 3.860977 6.153500 4.699129 3.874449 34 H 2.650447 4.634689 5.130735 6.088112 4.152260 35 H 6.466604 4.912695 5.739706 4.957606 6.610968 36 H 6.226952 5.796336 4.332577 6.433767 6.692776 37 H 7.058393 4.632906 5.944060 5.362186 7.667680 38 H 3.717399 5.721321 5.171938 5.697128 3.197683 39 H 4.748681 7.348807 3.364264 7.534013 4.396733 40 H 5.147130 8.523102 2.160947 10.025828 6.462024 41 H 5.864897 9.478118 2.144515 9.928351 5.695632 42 H 1.078919 6.965262 5.246204 8.242273 3.157836 43 H 7.628841 1.078153 9.839993 2.947229 8.496971 44 H 3.144125 8.518039 6.396272 8.560880 1.079265 45 H 9.059249 2.727481 11.389246 2.164881 9.498406 46 H 7.426532 4.056974 8.970339 2.149409 7.098002 47 H 10.801015 5.064487 13.265054 3.409759 10.863124 48 H 9.492027 5.904048 11.273659 3.410052 8.857050 26 27 28 29 30 26 C 0.000000 27 C 2.414735 0.000000 28 C 1.385638 2.789937 0.000000 29 C 2.789534 1.387226 2.426947 0.000000 30 C 2.415090 2.415281 1.404397 1.402736 0.000000 31 C 3.720636 3.721785 2.454592 2.454277 1.428155 32 H 6.811428 6.166995 8.084646 7.548208 8.414527 33 H 5.787577 5.009554 6.893749 6.253070 7.101584 34 H 7.117224 6.555254 8.340728 7.865799 8.679134 35 H 6.290584 4.766342 7.239442 5.956622 7.102733 36 H 7.718908 6.429692 8.789029 7.676578 8.777641 37 H 6.511861 5.577258 7.616107 6.830902 7.762251 38 H 7.028489 5.361686 7.893600 6.447496 7.646610 39 H 8.922585 7.164098 9.827656 8.256598 9.537488 40 H 11.184271 10.314207 12.433377 11.654343 12.656500 41 H 11.307009 9.614700 12.262309 10.714709 11.999269 42 H 9.222009 8.571712 10.343442 9.766805 10.598608 43 H 2.916426 4.323258 4.251018 5.321471 5.298617 44 H 9.684053 8.225443 10.403807 9.055989 10.120935 45 H 1.082601 3.403181 2.127772 3.872001 3.388213 46 H 3.393797 1.081477 3.871400 2.142416 3.396055 47 H 2.144739 3.872667 1.082734 3.408441 2.159213 48 H 3.872402 2.146400 3.408618 1.082870 2.157486 31 32 33 34 35 31 C 0.000000 32 H 9.815911 0.000000 33 H 8.419615 3.262807 0.000000 34 H 10.040991 2.640563 1.772387 0.000000 35 H 8.346368 3.059192 4.289035 4.780223 0.000000 36 H 10.061439 2.490845 4.735895 4.560127 1.773342 37 H 9.073352 2.466318 4.860640 4.901993 1.771060 38 H 8.817474 4.055951 2.612418 3.478063 3.515401 39 H 10.696244 4.327756 4.559039 4.599506 3.576488 40 H 14.020334 4.506427 6.170855 4.679191 6.454510 41 H 13.157817 5.806100 6.625175 6.134484 5.567866 42 H 11.871685 4.962665 3.583214 2.552232 6.893476 43 H 6.631429 5.141564 4.700691 5.411765 5.966673 44 H 11.103789 7.041804 4.768945 5.203467 7.217415 45 H 4.580416 6.835305 5.978607 7.125745 6.747720 46 H 4.593994 5.617644 4.532293 6.064691 3.919931 47 H 2.677910 8.954236 7.774927 9.171515 8.253782 48 H 2.677570 8.081373 6.745037 8.393488 6.173698 36 37 38 39 40 36 H 0.000000 37 H 1.768335 0.000000 38 H 4.026636 4.839628 0.000000 39 H 3.199027 4.735820 2.458316 0.000000 40 H 4.949686 6.148115 6.103688 4.947559 0.000000 41 H 4.537306 6.299778 4.811999 2.486766 4.298125 42 H 6.480241 7.228981 4.541821 5.396259 4.776854 43 H 6.826110 5.589957 6.715284 8.406558 9.353270 44 H 7.391737 8.423730 3.727205 4.805641 7.293213 45 H 8.016495 6.717217 7.542198 9.410240 11.204041 46 H 5.617987 4.981676 4.460914 6.159227 9.580555 47 H 9.766184 8.522723 8.918859 10.879057 13.323788 48 H 7.931318 7.248172 6.538664 8.243976 12.009936 41 42 43 44 45 41 H 0.000000 42 H 6.301331 0.000000 43 H 10.518326 7.621088 0.000000 44 H 5.999900 4.171589 9.316099 0.000000 45 H 11.725868 9.251519 2.254705 10.143625 0.000000 46 H 8.610019 8.037091 4.802487 7.489275 4.298226 47 H 13.306102 11.146094 4.694778 11.323527 2.447652 48 H 10.676451 10.180323 6.341279 9.037176 4.954849 46 47 48 46 H 0.000000 47 H 4.954130 0.000000 48 H 2.470679 4.304016 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2702517 0.0616342 0.0586659 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 3073.3371957252 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-12418.chk" B after Tr= 0.000022 -0.000073 -0.000053 Rot= 1.000000 -0.000057 -0.000003 0.000003 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42683952. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 980. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1356 326. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 980. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 1653 1448. Error on total polarization charges = 0.02052 SCF Done: E(RB3LYP) = -1795.82344220 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005927 0.000006878 -0.000039319 2 9 -0.000003330 0.000000456 -0.000005346 3 9 -0.000065191 -0.000009655 -0.000012503 4 8 -0.000003407 0.000005218 -0.000019089 5 7 -0.000026047 0.000045106 0.000067118 6 7 0.000006691 0.000003908 0.000016851 7 7 -0.000002359 0.000009464 -0.000012140 8 7 0.000016312 0.000010064 -0.000010197 9 7 -0.000031151 -0.000007346 0.000010539 10 6 0.000003560 -0.000041037 0.000041902 11 6 -0.000001754 0.000031755 -0.000009482 12 6 0.000001599 -0.000006899 -0.000026507 13 6 -0.000002530 0.000004948 -0.000040848 14 6 -0.000000539 -0.000006485 0.000004934 15 6 -0.000001880 -0.000006542 0.000021829 16 6 0.000018846 -0.000002599 0.000023143 17 6 0.000015621 0.000004821 0.000015583 18 6 0.000010115 0.000013839 -0.000008616 19 6 -0.000051348 -0.000003989 -0.000023480 20 6 -0.000044870 -0.000011808 -0.000002485 21 6 0.000016300 -0.000060410 -0.000016790 22 6 -0.000005823 -0.000014747 0.000010414 23 6 0.000111192 0.000016959 0.000031328 24 6 -0.000002484 -0.000005953 -0.000011196 25 6 0.000002436 0.000001432 -0.000009399 26 6 0.000003749 0.000013200 -0.000018086 27 6 -0.000006290 -0.000008583 0.000013799 28 6 -0.000028036 -0.000003172 -0.000014549 29 6 0.000011391 -0.000002478 0.000014455 30 6 -0.000000812 0.000001009 -0.000000276 31 6 0.000043875 0.000014707 -0.000019693 32 1 0.000005983 -0.000016946 0.000009708 33 1 0.000000417 0.000004724 0.000002532 34 1 0.000000879 -0.000003102 0.000002623 35 1 -0.000002084 0.000000928 0.000002343 36 1 -0.000006863 0.000001333 -0.000006567 37 1 0.000000679 -0.000003555 -0.000008089 38 1 0.000007342 0.000015445 -0.000001620 39 1 0.000002635 0.000002898 0.000002936 40 1 0.000006964 -0.000000819 0.000002487 41 1 0.000004979 0.000002694 0.000004631 42 1 -0.000003740 0.000000052 0.000009878 43 1 0.000006614 -0.000003560 -0.000002731 44 1 -0.000003772 0.000006412 0.000004084 45 1 -0.000000231 -0.000003414 0.000011882 46 1 -0.000000519 0.000002185 -0.000003482 47 1 0.000003394 -0.000000107 0.000001038 48 1 -0.000000589 0.000002773 -0.000003546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111192 RMS 0.000019613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067042 RMS 0.000008953 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= -8.88D-08 DEPred=-7.21D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 5.22D-03 DXMaxT set to 3.65D-01 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00102 0.00252 0.00346 0.00405 0.00654 Eigenvalues --- 0.00805 0.00889 0.01218 0.01479 0.01500 Eigenvalues --- 0.01645 0.01759 0.01767 0.02031 0.02032 Eigenvalues --- 0.02050 0.02111 0.02116 0.02139 0.02144 Eigenvalues --- 0.02153 0.02156 0.02163 0.02186 0.02193 Eigenvalues --- 0.02228 0.02241 0.02280 0.02284 0.02298 Eigenvalues --- 0.02361 0.02470 0.02485 0.02908 0.03150 Eigenvalues --- 0.03725 0.04724 0.04793 0.05220 0.05409 Eigenvalues --- 0.05466 0.05500 0.05644 0.05932 0.06246 Eigenvalues --- 0.07040 0.07857 0.08665 0.09435 0.12846 Eigenvalues --- 0.14855 0.15795 0.15980 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16008 0.16015 Eigenvalues --- 0.16023 0.16062 0.16075 0.16286 0.17264 Eigenvalues --- 0.17516 0.18980 0.19385 0.21963 0.22229 Eigenvalues --- 0.22614 0.22981 0.23566 0.23774 0.23980 Eigenvalues --- 0.24371 0.24452 0.24753 0.24920 0.24992 Eigenvalues --- 0.25012 0.25204 0.25507 0.25744 0.25965 Eigenvalues --- 0.26864 0.27018 0.28538 0.28633 0.29721 Eigenvalues --- 0.31016 0.31770 0.32252 0.33309 0.34577 Eigenvalues --- 0.34703 0.34791 0.34864 0.35017 0.35257 Eigenvalues --- 0.35325 0.35628 0.35643 0.35694 0.35779 Eigenvalues --- 0.35788 0.35834 0.35915 0.36123 0.36258 Eigenvalues --- 0.36394 0.38371 0.41031 0.41441 0.42025 Eigenvalues --- 0.42661 0.43455 0.44176 0.45151 0.45579 Eigenvalues --- 0.46398 0.46611 0.47004 0.47349 0.47442 Eigenvalues --- 0.47884 0.48344 0.48627 0.48995 0.50642 Eigenvalues --- 0.51651 0.52895 0.54169 0.58468 0.61556 Eigenvalues --- 0.63196 0.68318 1.34120 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.31216391D-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: 1.91532 -0.34781 -0.70274 0.13522 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00150194 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33141 -0.00003 0.00019 -0.00011 0.00008 3.33149 R2 3.25395 0.00000 -0.00008 0.00000 -0.00008 3.25387 R3 2.57972 -0.00001 0.00006 -0.00003 0.00003 2.57976 R4 2.56316 0.00007 -0.00012 0.00012 -0.00000 2.56316 R5 2.68068 0.00003 -0.00013 0.00008 -0.00004 2.68064 R6 1.84159 0.00001 -0.00002 0.00002 0.00000 1.84159 R7 2.57205 0.00003 -0.00007 0.00003 -0.00003 2.57202 R8 2.75836 0.00001 0.00001 0.00003 0.00004 2.75840 R9 2.54282 -0.00004 0.00003 -0.00006 -0.00002 2.54279 R10 2.45132 0.00000 -0.00003 0.00002 -0.00002 2.45131 R11 2.61355 -0.00000 0.00007 -0.00002 0.00006 2.61360 R12 2.50189 -0.00001 -0.00003 0.00000 -0.00003 2.50186 R13 2.50563 0.00002 -0.00001 0.00003 0.00003 2.50566 R14 2.56624 -0.00001 0.00007 -0.00002 0.00005 2.56629 R15 2.18628 -0.00003 0.00003 -0.00002 0.00001 2.18630 R16 2.97186 -0.00001 -0.00001 -0.00004 -0.00005 2.97181 R17 2.93637 0.00000 0.00000 0.00000 0.00001 2.93637 R18 2.91745 0.00001 -0.00005 0.00001 -0.00004 2.91741 R19 2.90847 0.00001 -0.00004 0.00002 -0.00001 2.90845 R20 2.85783 0.00000 -0.00005 0.00001 -0.00003 2.85780 R21 2.06218 0.00001 -0.00002 0.00002 0.00000 2.06219 R22 2.06028 0.00000 0.00001 -0.00000 0.00000 2.06028 R23 2.05531 0.00000 -0.00000 0.00001 0.00000 2.05531 R24 2.63726 0.00001 -0.00008 0.00003 -0.00006 2.63721 R25 2.64404 -0.00001 0.00007 -0.00003 0.00004 2.64408 R26 2.05818 -0.00000 0.00002 -0.00000 0.00001 2.05819 R27 2.06240 0.00001 0.00000 0.00001 0.00001 2.06241 R28 2.06347 0.00000 0.00001 -0.00000 0.00001 2.06348 R29 2.61733 0.00002 0.00002 0.00002 0.00004 2.61737 R30 2.63233 0.00002 -0.00005 0.00003 -0.00002 2.63231 R31 2.04326 0.00000 -0.00000 0.00000 -0.00000 2.04326 R32 2.59413 0.00001 -0.00002 0.00002 -0.00000 2.59413 R33 2.78556 -0.00001 -0.00003 -0.00000 -0.00004 2.78553 R34 2.61685 -0.00003 -0.00002 -0.00003 -0.00005 2.61681 R35 2.04419 -0.00000 0.00000 -0.00001 -0.00000 2.04419 R36 2.61505 -0.00002 0.00008 -0.00004 0.00004 2.61510 R37 2.04517 -0.00001 0.00001 -0.00001 -0.00000 2.04516 R38 2.03886 0.00001 -0.00000 0.00001 0.00000 2.03886 R39 2.03741 0.00000 -0.00001 0.00001 -0.00001 2.03741 R40 2.65601 -0.00001 0.00002 -0.00000 0.00002 2.65603 R41 2.65431 -0.00001 -0.00002 -0.00000 -0.00002 2.65428 R42 2.03952 0.00000 -0.00001 0.00000 -0.00000 2.03951 R43 2.61848 -0.00001 0.00004 -0.00002 0.00002 2.61849 R44 2.04582 0.00001 -0.00002 0.00002 -0.00000 2.04582 R45 2.62148 0.00001 0.00001 0.00001 0.00001 2.62149 R46 2.04370 0.00000 0.00001 -0.00000 0.00001 2.04370 R47 2.65393 -0.00001 -0.00002 -0.00000 -0.00002 2.65391 R48 2.04607 0.00000 -0.00002 0.00001 -0.00001 2.04606 R49 2.65079 -0.00001 0.00001 -0.00001 0.00000 2.65079 R50 2.04633 0.00000 -0.00002 0.00001 -0.00001 2.04631 R51 2.69882 0.00002 -0.00002 0.00002 -0.00000 2.69882 A1 1.55877 0.00001 -0.00004 0.00003 -0.00001 1.55876 A2 1.88916 0.00001 0.00002 0.00004 0.00006 1.88922 A3 2.10550 -0.00001 0.00002 -0.00002 -0.00000 2.10550 A4 1.90555 0.00001 0.00001 -0.00000 0.00001 1.90556 A5 2.27213 0.00001 -0.00003 0.00003 -0.00001 2.27212 A6 1.96570 0.00001 0.00001 0.00000 0.00001 1.96571 A7 1.79784 0.00000 0.00001 0.00000 0.00001 1.79785 A8 1.79854 0.00002 -0.00004 0.00000 -0.00004 1.79850 A9 1.87106 0.00000 0.00003 0.00002 0.00004 1.87110 A10 1.90227 -0.00000 0.00006 0.00004 0.00010 1.90237 A11 1.92554 -0.00000 0.00000 -0.00001 -0.00001 1.92553 A12 1.92201 0.00001 -0.00008 0.00002 -0.00006 1.92195 A13 1.90795 -0.00000 0.00002 -0.00001 0.00001 1.90796 A14 1.93401 -0.00000 -0.00003 -0.00005 -0.00008 1.93393 A15 1.94944 -0.00001 -0.00000 -0.00001 -0.00001 1.94942 A16 1.98219 0.00000 -0.00002 0.00003 0.00002 1.98221 A17 1.85332 0.00001 -0.00003 0.00005 0.00002 1.85335 A18 1.92225 0.00001 -0.00003 0.00005 0.00003 1.92227 A19 1.88830 -0.00000 0.00000 -0.00005 -0.00005 1.88826 A20 1.86264 -0.00001 0.00008 -0.00008 -0.00001 1.86264 A21 1.96106 0.00001 -0.00002 0.00005 0.00003 1.96109 A22 1.88655 -0.00001 -0.00003 0.00000 -0.00003 1.88652 A23 1.87187 -0.00000 0.00005 -0.00004 0.00000 1.87187 A24 1.89647 0.00001 0.00006 0.00004 0.00010 1.89657 A25 1.94493 -0.00001 -0.00004 -0.00004 -0.00008 1.94485 A26 1.90137 0.00000 -0.00002 -0.00001 -0.00003 1.90134 A27 2.15168 -0.00001 0.00013 -0.00009 0.00004 2.15172 A28 2.10893 0.00001 -0.00006 0.00006 -0.00000 2.10893 A29 2.02253 0.00000 -0.00007 0.00003 -0.00004 2.02249 A30 1.93361 -0.00000 0.00005 -0.00001 0.00004 1.93365 A31 1.93267 -0.00000 0.00000 -0.00001 -0.00000 1.93266 A32 1.91385 0.00001 -0.00000 0.00004 0.00003 1.91388 A33 1.89949 0.00000 -0.00001 -0.00002 -0.00003 1.89946 A34 1.89517 -0.00000 -0.00004 -0.00000 -0.00004 1.89513 A35 1.88807 -0.00000 -0.00000 -0.00000 -0.00000 1.88806 A36 1.97698 -0.00000 -0.00002 0.00000 -0.00002 1.97696 A37 2.10123 -0.00001 -0.00007 -0.00003 -0.00010 2.10113 A38 2.20431 0.00002 0.00009 0.00003 0.00012 2.20443 A39 2.08499 0.00000 -0.00001 -0.00000 -0.00001 2.08498 A40 2.03261 -0.00000 -0.00005 0.00002 -0.00003 2.03258 A41 2.16559 -0.00000 0.00006 -0.00002 0.00004 2.16563 A42 2.13602 -0.00000 0.00002 -0.00001 0.00001 2.13602 A43 2.06420 -0.00000 0.00006 -0.00001 0.00005 2.06425 A44 2.08294 0.00001 -0.00008 0.00002 -0.00006 2.08288 A45 1.99642 -0.00001 -0.00004 -0.00000 -0.00004 1.99638 A46 2.08243 -0.00000 -0.00002 0.00001 -0.00002 2.08241 A47 2.20434 0.00001 0.00007 -0.00000 0.00006 2.20440 A48 2.04302 -0.00001 0.00004 -0.00004 0.00000 2.04302 A49 2.11310 -0.00000 -0.00003 -0.00001 -0.00005 2.11306 A50 2.12706 0.00001 -0.00001 0.00005 0.00005 2.12711 A51 2.06416 -0.00000 0.00006 -0.00003 0.00002 2.06418 A52 2.11882 -0.00000 -0.00003 -0.00001 -0.00004 2.11878 A53 2.10020 0.00001 -0.00003 0.00004 0.00002 2.10022 A54 1.92613 -0.00001 0.00000 0.00001 0.00001 1.92614 A55 2.14705 0.00001 -0.00007 0.00003 -0.00004 2.14702 A56 2.20999 0.00000 0.00007 -0.00004 0.00003 2.21002 A57 1.92686 -0.00001 0.00009 -0.00003 0.00006 1.92691 A58 2.10218 0.00001 -0.00014 0.00004 -0.00009 2.10208 A59 2.25415 -0.00000 0.00005 -0.00001 0.00003 2.25418 A60 2.06573 -0.00001 0.00007 -0.00004 0.00003 2.06576 A61 2.08240 -0.00001 0.00003 -0.00004 -0.00000 2.08240 A62 2.13506 0.00002 -0.00011 0.00008 -0.00003 2.13502 A63 2.12152 -0.00000 0.00009 -0.00003 0.00006 2.12159 A64 2.09384 0.00001 -0.00004 0.00003 -0.00001 2.09383 A65 2.06782 -0.00001 -0.00005 -0.00000 -0.00005 2.06777 A66 1.99670 -0.00002 0.00001 -0.00001 0.00000 1.99670 A67 2.12689 0.00001 -0.00001 0.00003 0.00002 2.12692 A68 2.15959 0.00000 -0.00001 -0.00002 -0.00003 2.15956 A69 2.11239 0.00000 0.00002 -0.00000 0.00002 2.11241 A70 2.10111 -0.00000 0.00006 -0.00000 0.00006 2.10116 A71 2.06967 -0.00000 -0.00008 0.00000 -0.00007 2.06960 A72 2.11178 -0.00000 0.00005 -0.00000 0.00005 2.11182 A73 2.07867 0.00000 -0.00002 0.00003 0.00001 2.07867 A74 2.09274 -0.00000 -0.00003 -0.00002 -0.00005 2.09269 A75 2.09272 0.00001 0.00000 0.00002 0.00002 2.09274 A76 2.09722 -0.00001 -0.00002 -0.00002 -0.00004 2.09718 A77 2.09324 -0.00001 0.00002 -0.00000 0.00002 2.09326 A78 2.09309 0.00001 -0.00002 0.00001 -0.00001 2.09309 A79 2.09741 -0.00000 0.00002 -0.00002 0.00000 2.09741 A80 2.09268 -0.00000 -0.00000 0.00001 0.00000 2.09268 A81 2.08856 -0.00001 -0.00000 -0.00002 -0.00003 2.08854 A82 2.09652 0.00001 0.00001 0.00002 0.00003 2.09654 A83 2.09810 0.00000 -0.00001 0.00000 -0.00000 2.09810 A84 3.14102 0.00000 -0.00021 0.00020 -0.00001 3.14101 A85 3.14111 -0.00000 0.00037 -0.00028 0.00009 3.14120 D1 0.00900 -0.00000 0.00006 -0.00014 -0.00008 0.00892 D2 3.11371 -0.00000 0.00013 -0.00016 -0.00003 3.11368 D3 -0.00586 0.00000 -0.00004 0.00017 0.00013 -0.00573 D4 3.13276 0.00000 0.00015 0.00009 0.00025 3.13301 D5 -2.77463 0.00000 0.00046 0.00008 0.00054 -2.77409 D6 -0.69467 0.00001 0.00042 0.00013 0.00055 -0.69412 D7 1.43256 0.00000 0.00043 0.00009 0.00052 1.43308 D8 -3.14125 -0.00000 0.00000 -0.00004 -0.00004 -3.14129 D9 -0.00340 0.00000 -0.00015 0.00019 0.00004 -0.00336 D10 -1.00682 -0.00000 0.00015 -0.00030 -0.00015 -1.00696 D11 1.08566 0.00000 0.00019 -0.00021 -0.00002 1.08564 D12 3.13332 -0.00000 0.00018 -0.00025 -0.00007 3.13324 D13 2.13939 -0.00001 0.00035 -0.00058 -0.00024 2.13916 D14 -2.05131 -0.00000 0.00039 -0.00050 -0.00011 -2.05143 D15 -0.00366 -0.00001 0.00037 -0.00053 -0.00016 -0.00382 D16 -0.00017 -0.00001 0.00022 -0.00032 -0.00009 -0.00026 D17 -3.13703 -0.00000 0.00000 -0.00003 -0.00002 -3.13706 D18 3.13722 -0.00000 0.00005 -0.00006 -0.00001 3.13721 D19 0.00035 0.00000 -0.00017 0.00023 0.00006 0.00041 D20 -0.00950 0.00000 -0.00006 0.00006 0.00001 -0.00950 D21 -3.11162 0.00000 -0.00013 0.00009 -0.00004 -3.11166 D22 0.00494 0.00000 0.00002 0.00007 0.00010 0.00504 D23 -3.13432 -0.00000 -0.00005 -0.00005 -0.00009 -3.13441 D24 0.00598 -0.00000 0.00004 -0.00001 0.00003 0.00601 D25 -3.13884 -0.00000 0.00007 -0.00011 -0.00004 -3.13889 D26 0.00356 0.00001 -0.00019 0.00029 0.00010 0.00367 D27 3.14022 0.00000 0.00004 -0.00001 0.00003 3.14025 D28 -0.00611 -0.00000 0.00009 -0.00017 -0.00008 -0.00619 D29 3.13878 -0.00000 0.00006 -0.00007 -0.00001 3.13877 D30 -0.91807 -0.00000 -0.00014 0.00011 -0.00003 -0.91809 D31 1.26877 0.00000 -0.00020 0.00021 0.00001 1.26878 D32 -2.97290 0.00000 -0.00013 0.00015 0.00003 -2.97288 D33 -2.98528 -0.00000 -0.00018 0.00004 -0.00014 -2.98542 D34 -0.79844 0.00001 -0.00024 0.00013 -0.00010 -0.79855 D35 1.24307 0.00000 -0.00017 0.00008 -0.00009 1.24298 D36 1.16924 -0.00000 -0.00011 0.00010 -0.00001 1.16923 D37 -2.92711 0.00000 -0.00017 0.00019 0.00003 -2.92708 D38 -0.88560 0.00000 -0.00010 0.00014 0.00004 -0.88555 D39 1.14318 -0.00000 -0.00033 0.00000 -0.00033 1.14285 D40 -0.94353 -0.00000 -0.00031 -0.00006 -0.00037 -0.94390 D41 -3.03867 -0.00000 -0.00031 -0.00005 -0.00035 -3.03902 D42 -3.09207 -0.00000 -0.00031 0.00006 -0.00025 -3.09232 D43 1.10441 -0.00000 -0.00029 -0.00000 -0.00029 1.10412 D44 -0.99073 0.00000 -0.00029 0.00001 -0.00028 -0.99101 D45 -0.97892 0.00000 -0.00036 0.00002 -0.00033 -0.97925 D46 -3.06562 0.00000 -0.00034 -0.00004 -0.00038 -3.06600 D47 1.12242 0.00000 -0.00034 -0.00002 -0.00036 1.12206 D48 -3.10199 0.00000 -0.00026 0.00009 -0.00016 -3.10216 D49 0.05028 0.00000 -0.00022 0.00002 -0.00019 0.05008 D50 1.12781 0.00000 -0.00030 0.00009 -0.00021 1.12759 D51 -2.00311 0.00000 -0.00026 0.00002 -0.00024 -2.00335 D52 -0.99363 -0.00000 -0.00020 0.00010 -0.00009 -0.99372 D53 2.15864 -0.00000 -0.00016 0.00004 -0.00012 2.15852 D54 1.12850 -0.00000 -0.00038 0.00021 -0.00017 1.12832 D55 -0.98085 0.00000 -0.00040 0.00024 -0.00016 -0.98101 D56 -3.06307 -0.00000 -0.00040 0.00022 -0.00018 -3.06325 D57 -1.09115 -0.00000 -0.00033 0.00013 -0.00020 -1.09135 D58 3.08269 -0.00000 -0.00035 0.00016 -0.00019 3.08250 D59 1.00047 -0.00000 -0.00035 0.00014 -0.00021 1.00026 D60 -3.12097 0.00000 -0.00041 0.00023 -0.00018 -3.12116 D61 1.05286 0.00001 -0.00043 0.00026 -0.00017 1.05269 D62 -1.02936 0.00000 -0.00043 0.00024 -0.00019 -1.02954 D63 1.92046 0.00000 0.00031 0.00004 0.00035 1.92081 D64 -1.26318 0.00000 0.00038 0.00002 0.00040 -1.26278 D65 -2.16144 0.00000 0.00026 0.00010 0.00036 -2.16108 D66 0.93811 0.00000 0.00034 0.00008 0.00042 0.93853 D67 -0.11561 -0.00000 0.00030 0.00002 0.00032 -0.11530 D68 2.98394 -0.00000 0.00038 -0.00001 0.00037 2.98431 D69 0.00750 -0.00000 -0.00002 -0.00002 -0.00004 0.00745 D70 -3.13471 -0.00000 -0.00001 -0.00004 -0.00006 -3.13477 D71 3.13890 0.00000 -0.00006 0.00004 -0.00001 3.13889 D72 -0.00331 0.00000 -0.00005 0.00002 -0.00003 -0.00333 D73 3.13477 0.00000 0.00002 0.00003 0.00005 3.13482 D74 0.00242 0.00000 0.00003 0.00002 0.00005 0.00247 D75 0.00310 -0.00000 0.00006 -0.00003 0.00002 0.00312 D76 -3.12925 -0.00000 0.00007 -0.00004 0.00003 -3.12923 D77 -3.14065 -0.00000 0.00003 -0.00003 0.00000 -3.14064 D78 0.00149 -0.00000 0.00002 -0.00003 -0.00000 0.00149 D79 0.00154 0.00000 0.00003 -0.00001 0.00002 0.00156 D80 -3.13951 0.00000 0.00002 -0.00001 0.00001 -3.13950 D81 -0.00121 0.00000 -0.00004 0.00003 -0.00001 -0.00122 D82 -3.14036 -0.00000 -0.00001 0.00000 -0.00001 -3.14037 D83 3.13104 0.00000 -0.00005 0.00004 -0.00001 3.13103 D84 -0.00811 -0.00000 -0.00002 0.00001 -0.00001 -0.00812 D85 0.00200 -0.00000 0.00002 -0.00018 -0.00015 0.00184 D86 -3.13629 -0.00000 -0.00020 -0.00009 -0.00029 -3.13658 D87 3.14106 0.00000 0.00010 -0.00005 0.00005 3.14112 D88 0.00278 0.00000 -0.00012 0.00004 -0.00008 0.00270 D89 -3.04020 -0.00001 -0.00263 -0.00011 -0.00274 -3.04294 D90 0.10242 -0.00001 -0.00265 -0.00011 -0.00275 0.09966 D91 0.10403 -0.00001 -0.00271 -0.00024 -0.00295 0.10108 D92 -3.03654 -0.00001 -0.00273 -0.00024 -0.00297 -3.03951 D93 -3.14148 0.00000 0.00000 0.00000 0.00001 -3.14148 D94 0.00060 -0.00000 -0.00000 0.00000 -0.00000 0.00060 D95 -0.00044 0.00000 0.00001 0.00000 0.00001 -0.00043 D96 -3.14154 -0.00000 0.00001 0.00000 0.00001 -3.14154 D97 3.14134 -0.00000 0.00000 -0.00002 -0.00001 3.14133 D98 -0.00074 -0.00000 0.00001 -0.00001 -0.00001 -0.00075 D99 -0.00266 -0.00000 -0.00002 0.00001 -0.00001 -0.00267 D100 3.13843 0.00000 -0.00002 0.00001 -0.00000 3.13843 D101 -3.13648 -0.00000 -0.00015 -0.00001 -0.00016 -3.13663 D102 0.01177 -0.00000 -0.00030 -0.00001 -0.00031 0.01146 D103 0.00411 -0.00000 -0.00013 -0.00001 -0.00014 0.00396 D104 -3.13083 -0.00000 -0.00028 -0.00001 -0.00029 -3.13113 D105 3.13737 0.00000 0.00013 0.00001 0.00014 3.13751 D106 -0.00291 -0.00000 0.00012 -0.00001 0.00011 -0.00280 D107 -0.00322 0.00000 0.00011 0.00001 0.00012 -0.00310 D108 3.13967 0.00000 0.00010 -0.00000 0.00010 3.13977 D109 -0.00225 0.00000 0.00007 0.00000 0.00007 -0.00218 D110 -3.14036 -0.00000 -0.00001 -0.00001 -0.00002 -3.14038 D111 3.13281 0.00000 0.00022 0.00000 0.00022 3.13303 D112 -0.00530 0.00000 0.00013 -0.00001 0.00013 -0.00517 D113 0.00051 -0.00000 -0.00002 -0.00001 -0.00003 0.00048 D114 -3.13999 -0.00000 -0.00004 -0.00001 -0.00005 -3.14003 D115 3.14078 -0.00000 -0.00001 0.00001 -0.00001 3.14078 D116 0.00029 0.00000 -0.00003 0.00001 -0.00002 0.00027 D117 -0.00056 0.00000 0.00002 0.00000 0.00002 -0.00053 D118 3.14151 -0.00000 -0.00002 0.00001 -0.00002 3.14150 D119 3.13756 0.00000 0.00010 0.00001 0.00012 3.13767 D120 -0.00356 0.00000 0.00006 0.00002 0.00008 -0.00348 D121 0.00142 -0.00000 -0.00005 0.00000 -0.00004 0.00138 D122 -3.14065 0.00000 -0.00000 -0.00000 -0.00001 -3.14065 D123 -3.14127 -0.00000 -0.00003 -0.00000 -0.00003 -3.14129 D124 -0.00015 0.00000 0.00002 -0.00001 0.00001 -0.00014 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.009817 0.001800 NO RMS Displacement 0.001502 0.001200 NO Predicted change in Energy=-6.371351D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748334 -1.701983 2.556328 2 9 0 -3.578640 -1.137081 1.754293 3 9 0 -7.061398 -1.205852 -1.389081 4 8 0 -0.920996 0.295265 -1.309534 5 7 0 -2.139368 2.081999 0.703327 6 7 0 1.561149 -1.012889 0.219205 7 7 0 -1.827576 2.805946 -0.406247 8 7 0 -3.450991 3.838571 0.768836 9 7 0 8.712766 0.919079 -1.613590 10 6 0 -1.588344 -0.202761 -0.161124 11 6 0 -0.888196 -1.554274 0.234255 12 6 0 -1.448617 0.828994 0.992323 13 6 0 -3.074913 -0.471675 -0.479235 14 6 0 -0.809924 -2.524487 -0.957950 15 6 0 0.482531 -1.369022 0.845635 16 6 0 -3.991898 -0.923315 0.470879 17 6 0 -3.577752 -0.280980 -1.770945 18 6 0 2.667316 -0.966908 1.048138 19 6 0 -5.326662 -1.177216 0.201979 20 6 0 -4.910887 -0.521169 -2.095594 21 6 0 -3.108821 2.716745 1.387334 22 6 0 2.412307 -1.308661 2.352985 23 6 0 -5.758953 -0.965585 -1.096437 24 6 0 3.972063 -0.569591 0.489066 25 6 0 -2.643495 3.845237 -0.323011 26 6 0 5.147600 -0.619055 1.257911 27 6 0 4.060080 -0.127622 -0.841265 28 6 0 6.367553 -0.237415 0.723042 29 6 0 5.276088 0.255988 -1.387694 30 6 0 6.440992 0.204664 -0.607926 31 6 0 7.695917 0.599233 -1.163897 32 1 0 -1.515886 -2.008693 1.002604 33 1 0 -0.390860 1.050840 1.135808 34 1 0 -1.857638 0.442434 1.923023 35 1 0 -0.174130 -2.120085 -1.744379 36 1 0 -1.803230 -2.711859 -1.369472 37 1 0 -0.392168 -3.478114 -0.628666 38 1 0 -1.094388 1.252199 -1.372158 39 1 0 -2.897700 0.057224 -2.540513 40 1 0 -5.996038 -1.524841 0.977385 41 1 0 -5.282621 -0.369337 -3.100598 42 1 0 -3.522204 2.338152 2.309206 43 1 0 3.089548 -1.349268 3.190901 44 1 0 -2.650300 4.625393 -1.068747 45 1 0 5.116989 -0.963966 2.283642 46 1 0 3.162071 -0.087186 -1.442551 47 1 0 7.264555 -0.282231 1.327757 48 1 0 5.328336 0.595975 -2.414471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436787 0.000000 3 F 8.763807 4.692029 0.000000 4 O 4.660531 4.301363 6.321726 0.000000 5 N 5.107931 3.679472 6.278098 2.954397 0.000000 6 N 2.568592 5.365571 8.773377 3.195208 4.848354 7 N 5.977758 4.825104 6.667337 2.818038 1.361054 8 N 7.178245 5.073907 6.567940 4.824471 2.193215 9 N 9.364312 12.909263 15.918228 9.658724 11.157477 10 C 3.884878 2.915999 5.698104 1.418531 2.504203 11 C 2.844657 3.118181 6.392577 2.409389 3.874008 12 C 3.698453 2.997173 6.427674 2.421114 1.459684 13 C 5.034433 2.384356 4.154383 2.432479 2.965628 14 C 3.931263 4.116667 6.403562 2.843757 5.074148 15 C 1.762947 4.168041 7.869653 3.063412 4.336376 16 C 5.236910 1.365149 3.600154 3.753032 3.538053 17 C 6.281684 3.627701 3.624499 2.757410 3.711420 18 C 2.549012 6.288050 10.032198 4.475229 5.702538 19 C 6.536354 2.338134 2.354061 4.884953 4.586140 20 C 7.420342 4.120178 2.364878 4.147732 4.721415 21 C 5.980748 3.899662 6.222388 4.233585 1.345588 22 C 1.721875 6.023231 10.186496 5.205529 5.910642 23 C 7.498651 3.593026 1.356367 5.004097 5.062442 24 C 3.993534 7.676976 11.210242 5.284408 6.665315 25 C 7.111030 5.478429 6.794694 4.067251 2.101552 26 C 4.712977 8.755684 12.506419 6.652489 7.791223 27 C 4.998991 8.130558 11.187044 5.020879 6.760277 28 C 6.089459 10.039902 13.628487 7.585384 8.817469 29 C 6.315814 9.498365 12.423789 6.197701 7.918060 30 C 6.786321 10.381396 13.598320 7.395900 8.880673 31 C 8.210029 11.774815 14.869008 8.623503 10.120175 32 H 2.763118 2.362138 6.092406 3.317846 4.148742 33 H 3.300557 3.915542 7.480896 2.613740 2.075478 34 H 3.433757 2.342047 6.384826 3.368736 2.062815 35 H 4.418351 4.979728 6.956761 2.565310 5.245087 36 H 4.789805 3.922999 5.469623 3.134442 5.233600 37 H 3.820938 4.616550 7.086610 3.870611 5.978442 38 H 5.249363 4.653479 6.453488 0.974530 2.467426 39 H 6.508929 4.509480 4.500838 2.340797 3.898369 40 H 6.928996 2.568610 2.614748 5.856521 5.287561 41 H 8.375510 5.202206 2.606356 4.761657 5.509894 42 H 5.883983 3.519710 6.226009 4.902546 2.134643 43 H 2.451198 6.824485 11.137258 6.248429 6.730764 44 H 8.045344 6.483632 7.318730 4.668884 3.141679 45 H 4.438938 8.713446 12.722442 7.138196 8.026831 46 H 4.942138 7.533875 10.284629 4.103096 6.116814 47 H 6.781313 10.885200 14.610517 8.619283 9.716649 48 H 7.139038 9.985805 12.561986 6.353381 8.227729 6 7 8 9 10 6 N 0.000000 7 N 5.143749 0.000000 8 N 6.997164 2.254465 0.000000 9 N 7.631333 10.775748 12.734063 0.000000 10 C 3.274182 3.028141 4.546058 10.463319 0.000000 11 C 2.508509 4.506018 5.994703 10.085161 1.572615 12 C 3.612331 2.451111 3.621740 10.490595 1.553860 13 C 4.719513 3.507703 4.503036 11.923520 1.543825 14 C 3.048378 5.454678 7.102502 10.147395 2.575127 15 C 1.297176 4.932967 6.526677 8.889317 2.581134 16 C 5.559469 4.400118 4.801762 13.005688 2.587604 17 C 5.559199 3.801925 4.841204 12.349969 2.560349 18 C 1.383058 6.045967 7.784877 6.869440 4.489641 19 C 6.889793 5.336584 5.384940 14.310705 3.880261 20 C 6.891105 4.840495 5.416972 13.708047 3.857829 21 C 6.089607 2.206010 1.325939 12.328303 3.637731 22 C 2.316240 6.520733 7.961268 7.771250 4.852728 23 C 7.437544 5.491497 5.646755 14.603084 4.341738 24 C 2.466139 6.769908 8.637818 5.395513 5.610298 25 C 6.447823 1.323925 1.358023 11.797993 4.186388 26 C 3.754550 7.946894 9.697700 4.829263 6.896369 27 C 2.855337 6.592386 8.645190 4.831102 5.689722 28 C 4.894561 8.814617 10.631066 3.506758 8.004951 29 C 4.241809 7.611016 9.677161 3.507345 6.988230 30 C 5.097004 8.670442 10.627892 2.585092 8.052073 31 C 6.492094 9.805128 11.767852 1.156938 9.372634 32 H 3.327685 5.026208 6.163584 10.956351 2.149628 33 H 2.984875 2.742715 4.155781 9.510654 2.165068 34 H 4.087672 3.318523 3.924878 11.156534 2.198286 35 H 2.844774 5.365656 7.249803 9.393111 2.860564 36 H 4.090164 5.601301 7.084886 11.127869 2.793180 37 H 3.257555 6.449750 8.052533 10.158995 3.518148 38 H 3.836005 1.970959 4.102043 9.815779 1.956401 39 H 5.351870 3.640842 5.055345 11.679250 2.728277 40 H 7.612359 6.168163 5.940281 15.133895 4.740449 41 H 7.633639 5.411034 6.002822 14.133013 4.723975 42 H 6.437240 3.234855 2.151527 12.926585 4.037151 43 H 3.358591 7.374510 8.692452 7.736221 5.867983 44 H 7.154393 2.103846 2.153348 11.964651 5.026192 45 H 4.111969 8.347139 9.938274 5.627067 7.177591 46 H 2.486224 5.860095 8.002149 5.643761 4.921571 47 H 5.855902 9.757584 11.494187 3.491702 8.977578 48 H 4.869947 7.753967 9.885568 3.492874 7.318198 11 12 13 14 15 11 C 0.000000 12 C 2.562948 0.000000 13 C 2.542207 2.549914 0.000000 14 C 1.539088 3.931581 3.094088 0.000000 15 C 1.512282 2.929526 3.900759 2.501691 0.000000 16 C 3.176014 3.132215 1.395549 3.838003 4.512162 17 C 3.588288 3.660725 1.399187 3.654471 4.951386 18 C 3.694465 4.491022 5.962492 4.306000 2.230693 19 C 4.454570 4.437201 2.456057 4.854019 5.847889 20 C 4.762094 4.831716 2.446603 4.703767 6.201503 21 C 4.949986 2.544782 3.694760 6.185127 5.466693 22 C 3.929716 4.618193 6.231500 4.777372 2.449445 23 C 5.083460 5.114922 2.798027 5.190593 6.549086 24 C 4.965547 5.620772 7.113865 5.364967 3.597648 25 C 5.704939 3.500794 4.341228 6.658718 6.190821 26 C 6.193007 6.758510 8.405303 6.635721 4.742920 27 C 5.260943 5.884123 7.152452 5.429136 4.145548 28 C 7.390462 7.893177 9.521581 7.718328 5.994084 29 C 6.626173 7.156429 8.431727 6.704869 5.532324 30 C 7.584203 8.074436 9.540778 7.755422 6.331871 31 C 8.959879 9.398116 10.845570 9.063629 7.742428 32 H 1.091262 2.838503 2.643641 2.146671 2.104159 33 H 2.801207 1.090254 3.482895 4.164421 2.588966 34 H 2.789013 1.087626 2.843976 4.266184 3.149369 35 H 2.178307 4.220298 3.568247 1.089149 2.775513 36 H 2.179273 4.271003 2.725459 1.091383 3.454651 37 H 2.166065 4.721744 4.032137 1.091948 2.717891 38 H 3.240272 2.428034 2.773361 3.809967 3.778370 39 H 3.786075 3.895689 2.135417 3.678118 4.992608 40 H 5.161700 5.120527 3.429850 5.624997 6.481781 41 H 5.642365 5.734769 3.428701 5.407462 7.057556 42 H 5.137548 2.882968 3.983793 6.455698 5.650051 43 H 4.960467 5.493043 7.227769 5.813775 3.506737 44 H 6.556760 4.483826 5.148585 7.383769 7.029402 45 H 6.372653 6.927438 8.659278 6.933357 4.869306 46 H 4.622628 5.294000 6.322640 4.685298 3.749512 47 H 8.323532 8.790148 10.497891 8.686159 6.885449 48 H 7.091163 7.588651 8.689051 7.038250 6.162088 16 17 18 19 20 16 C 0.000000 17 C 2.368519 0.000000 18 C 6.684329 6.886116 0.000000 19 C 1.385051 2.784664 8.041387 0.000000 20 C 2.755548 1.392959 8.216501 2.425306 0.000000 21 C 3.856132 4.379609 6.859162 4.635387 5.085501 22 C 6.686154 7.344640 1.372753 8.033414 8.604601 23 C 2.362361 2.383544 8.694896 1.384755 1.383849 24 C 7.971834 7.886105 1.474038 9.322978 9.251466 25 C 5.018719 4.471579 7.296677 5.718394 5.229590 26 C 9.178367 9.242296 2.513328 10.542139 10.603242 27 C 8.196902 7.695733 2.492798 9.502681 9.066778 28 C 10.385195 10.253339 3.785446 11.743483 11.628776 29 C 9.525787 8.878384 3.772856 10.816628 10.241072 30 C 10.548998 10.097708 4.284363 11.876162 11.471929 31 C 11.899398 11.324262 5.712507 13.213969 12.690740 32 H 2.755252 3.863788 4.311214 3.981755 4.830900 33 H 4.160156 4.514337 3.664892 5.495308 5.774410 34 H 2.920456 4.138541 4.819426 4.197546 5.138107 35 H 4.573290 3.868806 4.147503 5.588014 5.011661 36 H 3.372840 3.036328 5.373590 4.152008 3.870906 37 H 4.549072 4.655579 4.298635 5.507571 5.595912 38 H 4.065121 2.945635 4.993264 5.127583 4.270112 39 H 3.350703 1.081244 6.700497 3.865872 2.141358 40 H 2.152895 3.866343 8.681589 1.081740 3.410001 41 H 3.837747 2.163877 8.987246 3.400239 1.082253 42 H 3.773225 4.848770 7.129086 4.478201 5.431981 43 H 7.597818 8.379382 2.217186 8.932853 9.624954 44 H 5.912571 5.042395 8.002004 6.515207 5.714172 45 H 9.287604 9.617935 2.743607 10.651228 10.951350 46 H 7.452490 6.750601 2.687420 8.715001 8.110946 47 H 11.307209 11.276417 4.656348 12.673087 12.649814 48 H 9.874221 8.972267 4.638242 11.113910 10.304920 21 22 23 24 25 21 C 0.000000 22 C 6.900668 0.000000 23 C 5.172221 8.876131 0.000000 24 C 7.857850 2.540327 9.867285 0.000000 25 C 2.101262 7.699659 5.783448 7.994735 0.000000 26 C 8.905773 3.025983 11.163151 1.405509 9.117586 27 C 8.028089 3.783285 9.858028 1.404587 7.809617 28 C 9.948366 4.410017 12.283846 2.429703 9.947927 29 C 9.168577 4.964076 11.106269 2.429874 8.759912 30 C 10.074252 5.223739 12.265676 2.810422 9.790958 31 C 11.301991 6.627598 13.545728 4.238576 10.869548 32 H 5.001522 4.212395 4.847439 5.696694 6.107148 33 H 3.197783 3.860895 6.153480 4.698848 3.874425 34 H 2.650455 4.635043 5.130294 6.088172 4.152265 35 H 6.466449 4.912886 5.739595 4.958147 6.610833 36 H 6.226901 5.796240 4.332641 6.434088 6.693029 37 H 7.058380 4.632693 5.944241 5.362401 7.667683 38 H 3.717208 5.721154 5.172307 5.696666 3.197544 39 H 4.748222 7.349022 3.364263 7.534247 4.396701 40 H 5.147342 8.522867 2.160952 10.025667 6.462840 41 H 5.864370 9.478175 2.144543 9.928493 5.695841 42 H 1.078919 6.965600 5.245582 8.242083 3.157848 43 H 7.629226 1.078150 9.839942 2.947311 8.496955 44 H 3.144124 8.517701 6.397150 8.559809 1.079264 45 H 9.056211 2.727440 11.389076 2.164923 9.494640 46 H 7.429291 4.057123 8.970845 2.149406 7.100839 47 H 10.798348 5.064481 13.264820 3.409762 10.859580 48 H 9.494050 5.904193 11.274026 3.410065 8.859006 26 27 28 29 30 26 C 0.000000 27 C 2.414694 0.000000 28 C 1.385648 2.789900 0.000000 29 C 2.789523 1.387233 2.426921 0.000000 30 C 2.415103 2.415286 1.404386 1.402738 0.000000 31 C 3.720659 3.721790 2.454602 2.454277 1.428155 32 H 6.811631 6.166821 8.084812 7.548061 8.414551 33 H 5.786017 5.010834 6.892468 6.254131 7.101466 34 H 7.116353 6.556343 8.340018 7.866743 8.679257 35 H 6.291871 4.765927 7.240595 5.956327 7.103227 36 H 7.719909 6.429284 8.789947 7.676275 8.777998 37 H 6.513249 5.576155 7.617287 6.829990 7.762432 38 H 7.027181 5.362303 7.892361 6.447918 7.646132 39 H 8.922568 7.164657 9.827639 8.257076 9.537704 40 H 11.183908 10.314321 12.433041 11.654431 12.656386 41 H 11.307010 9.615044 12.262307 10.715009 11.999417 42 H 9.220401 8.573013 10.341990 9.767928 10.598430 43 H 2.916374 4.323508 4.251101 5.321780 5.298865 44 H 9.681158 8.226305 10.400917 9.056547 10.119625 45 H 1.082601 3.403171 2.127735 3.871990 3.388192 46 H 3.393775 1.081481 3.871366 2.142393 3.396042 47 H 2.144721 3.872624 1.082729 3.408424 2.159210 48 H 3.872383 2.146402 3.408591 1.082863 2.157484 31 32 33 34 35 31 C 0.000000 32 H 9.815922 0.000000 33 H 8.419534 3.262540 0.000000 34 H 10.041119 2.640452 1.772372 0.000000 35 H 8.346814 3.059188 4.289197 4.780223 0.000000 36 H 10.061779 2.490734 4.735940 4.559940 1.773335 37 H 9.073497 2.466371 4.860534 4.901981 1.771044 38 H 8.816984 4.055930 2.612545 3.478000 3.515355 39 H 10.696428 4.327944 4.559260 4.599268 3.576637 40 H 14.020214 4.506274 6.170676 4.678756 6.454217 41 H 13.157941 5.806208 6.625207 6.134024 5.567866 42 H 11.871501 4.962618 3.583204 2.552188 6.893260 43 H 6.631709 5.141353 4.700762 5.412242 5.966803 44 H 11.102397 7.041909 4.768916 5.203474 7.217297 45 H 4.580391 6.835755 5.976066 7.124144 6.749630 46 H 4.593972 5.617318 4.535014 6.066717 3.918420 47 H 2.677945 8.954470 7.772985 9.170271 8.255287 48 H 2.677571 8.081093 6.746894 8.394977 6.172774 36 37 38 39 40 36 H 0.000000 37 H 1.768342 0.000000 38 H 4.026937 4.839602 0.000000 39 H 3.199535 4.736186 2.458648 0.000000 40 H 4.949383 6.148011 6.103972 4.947548 0.000000 41 H 4.537662 6.300117 4.812294 2.486664 4.298150 42 H 6.479982 7.228912 4.541589 5.395592 4.776642 43 H 6.825901 5.589581 6.715241 8.406810 9.352986 44 H 7.392106 8.423755 3.727112 4.805775 7.294244 45 H 8.018092 6.719619 7.540389 9.410129 11.203582 46 H 5.616802 4.979298 4.462774 6.160129 9.580913 47 H 9.767438 8.524474 8.917171 10.878886 13.323294 48 H 7.930512 7.246479 6.539757 8.244622 12.010161 41 42 43 44 45 41 H 0.000000 42 H 6.300440 0.000000 43 H 10.518386 7.621661 0.000000 44 H 6.000405 4.171601 9.315956 0.000000 45 H 11.725848 9.248800 2.254350 10.139538 0.000000 46 H 8.610549 8.039744 4.802811 7.492115 4.298251 47 H 13.305996 11.143780 4.694737 11.319556 2.447553 48 H 10.676844 10.182355 6.341635 9.039126 4.954830 46 47 48 46 H 0.000000 47 H 4.954092 0.000000 48 H 2.470635 4.304005 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2702368 0.0616360 0.0586673 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 3073.3334745056 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-12418.chk" B after Tr= 0.000036 -0.000073 -0.000011 Rot= 1.000000 -0.000057 -0.000006 0.000004 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42525675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2601. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1640 721. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1134. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2839 2498. Error on total polarization charges = 0.02052 SCF Done: E(RB3LYP) = -1795.82344230 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000017867 -0.000000234 -0.000052665 2 9 -0.000009212 0.000001358 -0.000010413 3 9 -0.000063632 -0.000010078 -0.000011193 4 8 0.000007895 0.000010813 -0.000020402 5 7 -0.000024330 0.000017157 0.000069324 6 7 0.000010762 -0.000000791 0.000020645 7 7 0.000008093 0.000006242 -0.000023999 8 7 0.000024740 -0.000012316 -0.000025649 9 7 -0.000044231 -0.000008399 0.000016383 10 6 -0.000001898 -0.000032696 0.000056816 11 6 -0.000002550 0.000022646 -0.000018301 12 6 0.000000693 0.000006560 -0.000025089 13 6 -0.000010981 0.000009161 -0.000071849 14 6 0.000003246 -0.000014545 -0.000007389 15 6 0.000006244 -0.000005180 0.000045637 16 6 0.000004421 -0.000009415 0.000045177 17 6 0.000015988 0.000003770 0.000019543 18 6 -0.000011930 0.000004789 -0.000016796 19 6 -0.000036161 -0.000005566 -0.000007180 20 6 -0.000054307 -0.000015847 0.000003997 21 6 0.000014119 -0.000042491 -0.000007429 22 6 0.000006484 -0.000005266 0.000021666 23 6 0.000117427 0.000024834 0.000009228 24 6 0.000012604 -0.000003407 -0.000008719 25 6 -0.000012011 0.000021836 0.000009413 26 6 0.000011852 0.000013844 -0.000018281 27 6 -0.000007542 0.000000430 -0.000009939 28 6 -0.000038344 -0.000008417 -0.000003096 29 6 0.000010364 -0.000006605 0.000027347 30 6 -0.000005605 0.000005647 -0.000010227 31 6 0.000057070 0.000012694 -0.000023898 32 1 0.000009431 -0.000013917 0.000009273 33 1 -0.000000291 0.000002654 -0.000004081 34 1 0.000001997 0.000000012 0.000001783 35 1 -0.000002638 0.000003454 0.000005771 36 1 -0.000003717 0.000001971 -0.000004501 37 1 -0.000002467 -0.000000862 -0.000005875 38 1 0.000004049 0.000012710 -0.000001343 39 1 0.000008618 0.000004404 0.000007375 40 1 0.000004402 -0.000000896 0.000000747 41 1 0.000001600 0.000001838 0.000004267 42 1 -0.000005443 0.000003816 0.000010007 43 1 0.000010787 -0.000001443 -0.000005754 44 1 -0.000003281 0.000005243 0.000002545 45 1 -0.000001482 -0.000004436 0.000012322 46 1 0.000001241 0.000000122 0.000000978 47 1 0.000007032 0.000000345 0.000001775 48 1 -0.000001237 0.000004456 -0.000007953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117427 RMS 0.000021618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065336 RMS 0.000009963 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= -9.91D-08 DEPred=-6.37D-08 R= 1.56D+00 Trust test= 1.56D+00 RLast= 6.07D-03 DXMaxT set to 3.65D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00069 0.00259 0.00324 0.00367 0.00650 Eigenvalues --- 0.00807 0.00891 0.01222 0.01482 0.01507 Eigenvalues --- 0.01641 0.01758 0.01779 0.02029 0.02045 Eigenvalues --- 0.02050 0.02111 0.02116 0.02140 0.02149 Eigenvalues --- 0.02153 0.02156 0.02163 0.02187 0.02193 Eigenvalues --- 0.02228 0.02241 0.02281 0.02284 0.02297 Eigenvalues --- 0.02362 0.02470 0.02483 0.02910 0.03340 Eigenvalues --- 0.03782 0.04699 0.04796 0.05192 0.05407 Eigenvalues --- 0.05496 0.05625 0.05708 0.05883 0.06275 Eigenvalues --- 0.07008 0.07885 0.08721 0.09436 0.12905 Eigenvalues --- 0.14888 0.15896 0.15980 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16016 Eigenvalues --- 0.16023 0.16054 0.16135 0.16387 0.17327 Eigenvalues --- 0.17541 0.18955 0.19333 0.21836 0.22194 Eigenvalues --- 0.22537 0.23159 0.23534 0.23669 0.23982 Eigenvalues --- 0.24132 0.24527 0.24871 0.24980 0.25003 Eigenvalues --- 0.25126 0.25324 0.25385 0.25752 0.25894 Eigenvalues --- 0.26951 0.27036 0.28140 0.28622 0.29820 Eigenvalues --- 0.31004 0.31752 0.33217 0.33491 0.34583 Eigenvalues --- 0.34704 0.34763 0.34854 0.35045 0.35275 Eigenvalues --- 0.35358 0.35630 0.35651 0.35706 0.35766 Eigenvalues --- 0.35792 0.35835 0.36066 0.36148 0.36306 Eigenvalues --- 0.36436 0.38260 0.41056 0.41436 0.41946 Eigenvalues --- 0.42659 0.43099 0.44124 0.45178 0.45603 Eigenvalues --- 0.46326 0.46587 0.46982 0.47398 0.47525 Eigenvalues --- 0.47776 0.48236 0.48680 0.49610 0.50676 Eigenvalues --- 0.51960 0.53036 0.54190 0.59881 0.61889 Eigenvalues --- 0.63858 0.70528 1.36033 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.72672859D-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: 1.66382 -0.09879 -0.01249 -0.55255 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00217133 RMS(Int)= 0.00000220 Iteration 2 RMS(Cart)= 0.00000372 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 3.33149 -0.00004 0.00021 -0.00016 0.00005 3.33153 R2 3.25387 0.00001 -0.00011 0.00002 -0.00009 3.25379 R3 2.57976 -0.00001 0.00007 -0.00004 0.00003 2.57978 R4 2.56316 0.00007 -0.00011 0.00015 0.00003 2.56320 R5 2.68064 0.00003 -0.00013 0.00010 -0.00003 2.68060 R6 1.84159 0.00001 -0.00001 0.00002 0.00000 1.84160 R7 2.57202 0.00004 -0.00008 0.00006 -0.00002 2.57200 R8 2.75840 -0.00000 0.00003 0.00002 0.00005 2.75845 R9 2.54279 -0.00003 0.00002 -0.00007 -0.00005 2.54275 R10 2.45131 -0.00000 -0.00004 0.00002 -0.00001 2.45129 R11 2.61360 -0.00002 0.00009 -0.00004 0.00005 2.61365 R12 2.50186 0.00000 -0.00004 0.00001 -0.00003 2.50182 R13 2.50566 0.00001 0.00001 0.00004 0.00004 2.50571 R14 2.56629 -0.00002 0.00009 -0.00004 0.00005 2.56634 R15 2.18630 -0.00005 0.00003 -0.00002 0.00001 2.18631 R16 2.97181 0.00001 -0.00004 -0.00003 -0.00006 2.97175 R17 2.93637 -0.00000 0.00000 -0.00002 -0.00001 2.93636 R18 2.91741 0.00002 -0.00006 0.00002 -0.00004 2.91736 R19 2.90845 0.00001 -0.00004 0.00002 -0.00001 2.90844 R20 2.85780 0.00001 -0.00006 0.00003 -0.00003 2.85777 R21 2.06219 0.00001 -0.00001 0.00002 0.00001 2.06219 R22 2.06028 -0.00000 0.00001 -0.00001 0.00000 2.06028 R23 2.05531 -0.00000 0.00000 0.00001 0.00001 2.05532 R24 2.63721 0.00003 -0.00010 0.00006 -0.00005 2.63716 R25 2.64408 -0.00002 0.00008 -0.00005 0.00003 2.64411 R26 2.05819 -0.00001 0.00002 -0.00001 0.00001 2.05820 R27 2.06241 0.00000 0.00001 0.00001 0.00002 2.06243 R28 2.06348 -0.00000 0.00001 -0.00000 0.00001 2.06349 R29 2.61737 0.00001 0.00003 0.00001 0.00004 2.61741 R30 2.63231 0.00002 -0.00006 0.00005 -0.00001 2.63230 R31 2.04326 0.00000 -0.00001 0.00001 0.00000 2.04326 R32 2.59413 0.00001 -0.00002 0.00003 0.00000 2.59413 R33 2.78553 0.00001 -0.00004 0.00001 -0.00003 2.78549 R34 2.61681 -0.00001 -0.00003 -0.00002 -0.00006 2.61675 R35 2.04419 -0.00000 0.00000 -0.00001 -0.00000 2.04419 R36 2.61510 -0.00003 0.00009 -0.00006 0.00003 2.61513 R37 2.04516 -0.00000 0.00000 -0.00001 -0.00001 2.04516 R38 2.03886 0.00001 -0.00000 0.00001 0.00000 2.03887 R39 2.03741 0.00000 -0.00001 0.00000 -0.00001 2.03740 R40 2.65603 -0.00001 0.00003 -0.00001 0.00002 2.65605 R41 2.65428 -0.00000 -0.00002 -0.00001 -0.00003 2.65426 R42 2.03951 0.00000 -0.00001 0.00001 0.00000 2.03952 R43 2.61849 -0.00002 0.00004 -0.00003 0.00001 2.61851 R44 2.04582 0.00001 -0.00002 0.00002 0.00000 2.04582 R45 2.62149 0.00000 0.00001 0.00001 0.00002 2.62151 R46 2.04370 -0.00000 0.00001 -0.00000 0.00001 2.04371 R47 2.65391 0.00000 -0.00002 0.00000 -0.00002 2.65388 R48 2.04606 0.00001 -0.00002 0.00001 -0.00001 2.04605 R49 2.65079 -0.00001 0.00002 -0.00002 -0.00000 2.65079 R50 2.04631 0.00001 -0.00003 0.00001 -0.00001 2.04630 R51 2.69882 0.00001 -0.00002 0.00002 0.00000 2.69882 A1 1.55876 0.00001 -0.00004 0.00004 -0.00000 1.55876 A2 1.88922 0.00001 0.00004 -0.00001 0.00004 1.88925 A3 2.10550 -0.00001 0.00003 -0.00002 0.00001 2.10551 A4 1.90556 0.00000 0.00001 0.00000 0.00001 1.90557 A5 2.27212 0.00001 -0.00004 0.00002 -0.00002 2.27210 A6 1.96571 0.00001 0.00002 -0.00000 0.00002 1.96573 A7 1.79785 -0.00000 0.00002 0.00001 0.00003 1.79788 A8 1.79850 0.00003 -0.00005 0.00004 -0.00001 1.79849 A9 1.87110 -0.00000 0.00005 -0.00001 0.00004 1.87114 A10 1.90237 -0.00001 0.00012 -0.00006 0.00006 1.90243 A11 1.92553 0.00000 -0.00000 -0.00005 -0.00005 1.92548 A12 1.92195 0.00001 -0.00011 0.00010 -0.00001 1.92194 A13 1.90796 -0.00000 0.00001 0.00003 0.00004 1.90800 A14 1.93393 -0.00000 -0.00007 -0.00000 -0.00008 1.93385 A15 1.94942 -0.00001 -0.00001 -0.00001 -0.00002 1.94941 A16 1.98221 0.00000 -0.00000 0.00004 0.00004 1.98225 A17 1.85335 0.00001 -0.00002 0.00006 0.00004 1.85339 A18 1.92227 0.00001 -0.00001 0.00004 0.00003 1.92230 A19 1.88826 -0.00000 -0.00002 -0.00005 -0.00007 1.88819 A20 1.86264 -0.00001 0.00006 -0.00009 -0.00002 1.86261 A21 1.96109 0.00001 -0.00001 0.00001 0.00000 1.96109 A22 1.88652 -0.00000 -0.00004 -0.00001 -0.00005 1.88647 A23 1.87187 -0.00000 0.00004 -0.00002 0.00002 1.87189 A24 1.89657 0.00000 0.00011 0.00001 0.00012 1.89669 A25 1.94485 -0.00000 -0.00007 0.00001 -0.00007 1.94479 A26 1.90134 0.00000 -0.00003 0.00001 -0.00002 1.90132 A27 2.15172 -0.00001 0.00013 -0.00008 0.00004 2.15176 A28 2.10893 0.00000 -0.00005 0.00004 -0.00001 2.10892 A29 2.02249 0.00000 -0.00008 0.00005 -0.00003 2.02246 A30 1.93365 -0.00001 0.00007 -0.00003 0.00004 1.93369 A31 1.93266 0.00000 0.00000 -0.00001 -0.00001 1.93265 A32 1.91388 0.00001 0.00001 0.00003 0.00004 1.91393 A33 1.89946 0.00000 -0.00002 -0.00001 -0.00003 1.89943 A34 1.89513 0.00000 -0.00005 0.00001 -0.00004 1.89509 A35 1.88806 -0.00000 -0.00001 0.00000 -0.00000 1.88806 A36 1.97696 -0.00000 -0.00003 0.00001 -0.00002 1.97694 A37 2.10113 -0.00000 -0.00011 -0.00001 -0.00012 2.10101 A38 2.20443 0.00000 0.00014 -0.00001 0.00014 2.20457 A39 2.08498 0.00001 -0.00002 0.00002 0.00000 2.08498 A40 2.03258 -0.00000 -0.00006 0.00002 -0.00004 2.03254 A41 2.16563 -0.00001 0.00007 -0.00004 0.00003 2.16566 A42 2.13602 -0.00000 0.00002 -0.00001 0.00001 2.13603 A43 2.06425 -0.00001 0.00008 -0.00002 0.00006 2.06430 A44 2.08288 0.00001 -0.00010 0.00004 -0.00006 2.08282 A45 1.99638 -0.00000 -0.00006 0.00000 -0.00005 1.99632 A46 2.08241 0.00000 -0.00003 0.00000 -0.00003 2.08238 A47 2.20440 0.00000 0.00009 -0.00001 0.00008 2.20448 A48 2.04302 -0.00001 0.00004 -0.00004 -0.00001 2.04301 A49 2.11306 0.00000 -0.00005 0.00000 -0.00005 2.11300 A50 2.12711 0.00001 0.00002 0.00004 0.00006 2.12717 A51 2.06418 -0.00001 0.00006 -0.00005 0.00001 2.06419 A52 2.11878 0.00000 -0.00004 0.00000 -0.00004 2.11874 A53 2.10022 0.00000 -0.00002 0.00005 0.00003 2.10025 A54 1.92614 -0.00001 0.00001 -0.00002 -0.00001 1.92613 A55 2.14702 0.00001 -0.00008 0.00006 -0.00002 2.14699 A56 2.21002 -0.00000 0.00007 -0.00004 0.00003 2.21005 A57 1.92691 -0.00001 0.00011 -0.00005 0.00006 1.92697 A58 2.10208 0.00002 -0.00017 0.00007 -0.00010 2.10199 A59 2.25418 -0.00000 0.00006 -0.00002 0.00004 2.25423 A60 2.06576 -0.00001 0.00008 -0.00006 0.00002 2.06578 A61 2.08240 -0.00001 0.00003 -0.00004 -0.00001 2.08239 A62 2.13502 0.00002 -0.00011 0.00010 -0.00001 2.13501 A63 2.12159 -0.00001 0.00011 -0.00003 0.00008 2.12167 A64 2.09383 0.00001 -0.00004 0.00002 -0.00001 2.09382 A65 2.06777 0.00000 -0.00007 0.00000 -0.00007 2.06770 A66 1.99670 -0.00002 0.00001 -0.00003 -0.00003 1.99668 A67 2.12692 0.00001 0.00001 0.00004 0.00004 2.12696 A68 2.15956 0.00000 -0.00002 -0.00000 -0.00002 2.15954 A69 2.11241 -0.00000 0.00002 -0.00000 0.00002 2.11243 A70 2.10116 -0.00000 0.00008 -0.00001 0.00008 2.10124 A71 2.06960 0.00000 -0.00011 0.00001 -0.00010 2.06950 A72 2.11182 -0.00001 0.00007 -0.00002 0.00005 2.11188 A73 2.07867 0.00000 -0.00001 0.00002 0.00001 2.07868 A74 2.09269 0.00000 -0.00006 -0.00000 -0.00006 2.09263 A75 2.09274 0.00001 0.00001 0.00002 0.00003 2.09277 A76 2.09718 -0.00000 -0.00004 -0.00001 -0.00004 2.09713 A77 2.09326 -0.00001 0.00003 -0.00001 0.00001 2.09328 A78 2.09309 0.00001 -0.00002 0.00002 0.00000 2.09309 A79 2.09741 -0.00000 0.00002 -0.00002 -0.00001 2.09741 A80 2.09268 -0.00000 0.00000 0.00000 0.00000 2.09269 A81 2.08854 -0.00001 -0.00001 -0.00003 -0.00004 2.08850 A82 2.09654 0.00001 0.00002 0.00002 0.00004 2.09658 A83 2.09810 0.00001 -0.00001 0.00001 0.00000 2.09810 A84 3.14101 0.00000 -0.00013 0.00014 0.00001 3.14102 A85 3.14120 -0.00001 0.00035 -0.00038 -0.00002 3.14117 D1 0.00892 0.00000 -0.00005 0.00010 0.00005 0.00897 D2 3.11368 0.00000 0.00005 0.00002 0.00007 3.11375 D3 -0.00573 -0.00000 0.00010 -0.00007 0.00003 -0.00570 D4 3.13301 0.00000 0.00030 -0.00001 0.00030 3.13330 D5 -2.77409 -0.00000 0.00063 -0.00016 0.00047 -2.77362 D6 -0.69412 0.00001 0.00060 -0.00009 0.00051 -0.69361 D7 1.43308 0.00000 0.00058 -0.00016 0.00042 1.43350 D8 -3.14129 -0.00000 0.00001 -0.00005 -0.00004 -3.14133 D9 -0.00336 0.00000 -0.00011 0.00010 -0.00001 -0.00337 D10 -1.00696 -0.00000 0.00008 -0.00008 -0.00000 -1.00697 D11 1.08564 -0.00000 0.00018 -0.00007 0.00011 1.08575 D12 3.13324 -0.00000 0.00015 -0.00008 0.00006 3.13331 D13 2.13916 -0.00001 0.00023 -0.00027 -0.00004 2.13912 D14 -2.05143 -0.00001 0.00033 -0.00026 0.00007 -2.05135 D15 -0.00382 -0.00001 0.00030 -0.00027 0.00003 -0.00379 D16 -0.00026 -0.00000 0.00011 -0.00008 0.00003 -0.00023 D17 -3.13706 -0.00000 -0.00000 -0.00004 -0.00004 -3.13710 D18 3.13721 0.00000 -0.00003 0.00009 0.00006 3.13727 D19 0.00041 0.00000 -0.00014 0.00013 -0.00001 0.00039 D20 -0.00950 -0.00000 -0.00001 -0.00009 -0.00011 -0.00961 D21 -3.11166 -0.00000 -0.00011 -0.00001 -0.00012 -3.11178 D22 0.00504 0.00000 0.00009 0.00004 0.00013 0.00517 D23 -3.13441 -0.00000 -0.00010 0.00001 -0.00009 -3.13450 D24 0.00601 -0.00000 0.00009 -0.00010 -0.00001 0.00599 D25 -3.13889 -0.00000 0.00002 -0.00002 0.00000 -3.13889 D26 0.00367 -0.00000 -0.00005 0.00002 -0.00004 0.00363 D27 3.14025 -0.00000 0.00006 -0.00002 0.00004 3.14029 D28 -0.00619 0.00000 -0.00002 0.00005 0.00003 -0.00616 D29 3.13877 -0.00000 0.00004 -0.00002 0.00002 3.13879 D30 -0.91809 -0.00000 -0.00007 0.00013 0.00006 -0.91803 D31 1.26878 0.00000 -0.00009 0.00020 0.00011 1.26889 D32 -2.97288 -0.00000 -0.00003 0.00016 0.00012 -2.97275 D33 -2.98542 0.00000 -0.00019 0.00016 -0.00003 -2.98545 D34 -0.79855 0.00001 -0.00021 0.00023 0.00002 -0.79853 D35 1.24298 0.00000 -0.00015 0.00018 0.00003 1.24302 D36 1.16923 -0.00000 -0.00004 0.00008 0.00005 1.16928 D37 -2.92708 0.00000 -0.00006 0.00015 0.00010 -2.92699 D38 -0.88555 -0.00000 0.00000 0.00011 0.00011 -0.88544 D39 1.14285 -0.00000 -0.00042 0.00013 -0.00029 1.14257 D40 -0.94390 -0.00000 -0.00044 0.00013 -0.00030 -0.94420 D41 -3.03902 -0.00000 -0.00042 0.00012 -0.00031 -3.03933 D42 -3.09232 -0.00000 -0.00034 0.00013 -0.00021 -3.09253 D43 1.10412 -0.00000 -0.00036 0.00014 -0.00023 1.10389 D44 -0.99101 -0.00000 -0.00035 0.00012 -0.00023 -0.99124 D45 -0.97925 0.00000 -0.00045 0.00023 -0.00022 -0.97947 D46 -3.06600 0.00001 -0.00047 0.00023 -0.00024 -3.06623 D47 1.12206 0.00000 -0.00045 0.00021 -0.00024 1.12182 D48 -3.10216 0.00001 -0.00027 0.00016 -0.00011 -3.10226 D49 0.05008 0.00000 -0.00025 0.00010 -0.00015 0.04993 D50 1.12759 0.00001 -0.00034 0.00019 -0.00015 1.12745 D51 -2.00335 0.00000 -0.00032 0.00013 -0.00020 -2.00355 D52 -0.99372 -0.00001 -0.00017 0.00005 -0.00011 -0.99383 D53 2.15852 -0.00001 -0.00015 -0.00001 -0.00016 2.15836 D54 1.12832 -0.00000 -0.00042 0.00026 -0.00015 1.12817 D55 -0.98101 0.00000 -0.00043 0.00030 -0.00013 -0.98115 D56 -3.06325 -0.00000 -0.00043 0.00028 -0.00015 -3.06340 D57 -1.09135 -0.00000 -0.00040 0.00019 -0.00021 -1.09156 D58 3.08250 -0.00000 -0.00042 0.00023 -0.00019 3.08231 D59 1.00026 -0.00000 -0.00042 0.00021 -0.00021 1.00005 D60 -3.12116 0.00000 -0.00046 0.00031 -0.00016 -3.12131 D61 1.05269 0.00001 -0.00048 0.00034 -0.00013 1.05256 D62 -1.02954 0.00000 -0.00048 0.00032 -0.00015 -1.02970 D63 1.92081 0.00001 0.00041 0.00002 0.00043 1.92123 D64 -1.26278 0.00000 0.00052 -0.00007 0.00045 -1.26233 D65 -2.16108 0.00000 0.00039 0.00007 0.00045 -2.16062 D66 0.93853 -0.00000 0.00050 -0.00002 0.00047 0.93900 D67 -0.11530 -0.00000 0.00040 -0.00002 0.00038 -0.11492 D68 2.98431 -0.00000 0.00050 -0.00011 0.00039 2.98470 D69 0.00745 0.00000 -0.00004 -0.00002 -0.00006 0.00740 D70 -3.13477 -0.00000 -0.00004 -0.00004 -0.00007 -3.13484 D71 3.13889 0.00000 -0.00005 0.00004 -0.00001 3.13888 D72 -0.00333 0.00000 -0.00005 0.00003 -0.00003 -0.00336 D73 3.13482 0.00000 0.00004 0.00002 0.00006 3.13488 D74 0.00247 -0.00000 0.00006 0.00001 0.00007 0.00254 D75 0.00312 -0.00000 0.00006 -0.00004 0.00002 0.00314 D76 -3.12923 -0.00000 0.00007 -0.00005 0.00003 -3.12920 D77 -3.14064 -0.00000 0.00003 -0.00002 0.00000 -3.14064 D78 0.00149 -0.00000 0.00002 -0.00003 -0.00001 0.00148 D79 0.00156 0.00000 0.00003 -0.00000 0.00002 0.00158 D80 -3.13950 0.00000 0.00002 -0.00001 0.00001 -3.13949 D81 -0.00122 0.00000 -0.00004 0.00003 -0.00000 -0.00122 D82 -3.14037 0.00000 -0.00001 0.00000 -0.00001 -3.14038 D83 3.13103 0.00000 -0.00005 0.00004 -0.00001 3.13102 D84 -0.00812 0.00000 -0.00002 0.00001 -0.00002 -0.00814 D85 0.00184 0.00000 -0.00013 0.00004 -0.00009 0.00175 D86 -3.13658 -0.00000 -0.00036 -0.00004 -0.00039 -3.13697 D87 3.14112 0.00000 0.00008 0.00007 0.00015 3.14126 D88 0.00270 -0.00000 -0.00015 -0.00000 -0.00015 0.00255 D89 -3.04294 -0.00001 -0.00385 -0.00011 -0.00396 -3.04690 D90 0.09966 -0.00001 -0.00389 -0.00009 -0.00398 0.09569 D91 0.10108 -0.00001 -0.00407 -0.00014 -0.00421 0.09686 D92 -3.03951 -0.00001 -0.00411 -0.00012 -0.00423 -3.04373 D93 -3.14148 0.00000 0.00000 0.00001 0.00001 -3.14146 D94 0.00060 -0.00000 -0.00000 -0.00000 -0.00000 0.00060 D95 -0.00043 0.00000 0.00001 0.00001 0.00003 -0.00040 D96 -3.14154 -0.00000 0.00001 -0.00000 0.00001 -3.14153 D97 3.14133 -0.00000 0.00000 -0.00003 -0.00002 3.14131 D98 -0.00075 -0.00000 0.00001 -0.00001 -0.00001 -0.00076 D99 -0.00267 -0.00000 -0.00002 0.00000 -0.00002 -0.00269 D100 3.13843 0.00000 -0.00002 0.00002 0.00000 3.13843 D101 -3.13663 -0.00000 -0.00023 0.00001 -0.00022 -3.13685 D102 0.01146 -0.00000 -0.00044 0.00001 -0.00043 0.01103 D103 0.00396 -0.00000 -0.00019 -0.00001 -0.00020 0.00376 D104 -3.13113 -0.00000 -0.00041 -0.00001 -0.00042 -3.13155 D105 3.13751 -0.00000 0.00019 -0.00001 0.00019 3.13769 D106 -0.00280 -0.00000 0.00017 -0.00002 0.00015 -0.00266 D107 -0.00310 0.00000 0.00016 0.00001 0.00017 -0.00293 D108 3.13977 0.00000 0.00014 -0.00000 0.00013 3.13990 D109 -0.00218 0.00000 0.00010 0.00000 0.00010 -0.00207 D110 -3.14038 -0.00000 -0.00003 -0.00001 -0.00003 -3.14041 D111 3.13303 0.00000 0.00032 0.00000 0.00032 3.13334 D112 -0.00517 0.00000 0.00019 -0.00001 0.00018 -0.00499 D113 0.00048 -0.00000 -0.00003 -0.00000 -0.00004 0.00044 D114 -3.14003 -0.00000 -0.00006 -0.00000 -0.00006 -3.14010 D115 3.14078 0.00000 -0.00001 0.00001 0.00000 3.14078 D116 0.00027 0.00000 -0.00004 0.00001 -0.00002 0.00024 D117 -0.00053 0.00000 0.00003 0.00000 0.00003 -0.00050 D118 3.14150 -0.00000 -0.00003 0.00001 -0.00002 3.14147 D119 3.13767 0.00000 0.00015 0.00001 0.00017 3.13784 D120 -0.00348 0.00000 0.00010 0.00001 0.00011 -0.00337 D121 0.00138 -0.00000 -0.00006 -0.00000 -0.00007 0.00131 D122 -3.14065 0.00000 -0.00000 -0.00001 -0.00001 -3.14066 D123 -3.14129 -0.00000 -0.00004 -0.00000 -0.00004 -3.14134 D124 -0.00014 0.00000 0.00002 -0.00001 0.00001 -0.00012 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.014209 0.001800 NO RMS Displacement 0.002171 0.001200 NO Predicted change in Energy=-6.840185D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748329 -1.703805 2.555488 2 9 0 -3.578452 -1.137904 1.754070 3 9 0 -7.061758 -1.204762 -1.388756 4 8 0 -0.921184 0.295395 -1.309628 5 7 0 -2.138934 2.081754 0.703799 6 7 0 1.561095 -1.012935 0.218870 7 7 0 -1.826924 2.805947 -0.405541 8 7 0 -3.450244 3.838537 0.769685 9 7 0 8.712610 0.919714 -1.613446 10 6 0 -1.588353 -0.202902 -0.161253 11 6 0 -0.888271 -1.554543 0.233667 12 6 0 -1.448465 0.828494 0.992486 13 6 0 -3.074976 -0.471554 -0.479224 14 6 0 -0.810203 -2.524407 -0.958825 15 6 0 0.482497 -1.369607 0.845016 16 6 0 -3.991869 -0.923496 0.470799 17 6 0 -3.578017 -0.280226 -1.770777 18 6 0 2.667253 -0.967342 1.047883 19 6 0 -5.326739 -1.177092 0.202022 20 6 0 -4.911233 -0.520089 -2.095306 21 6 0 -3.108294 2.716470 1.387916 22 6 0 2.412210 -1.310138 2.352452 23 6 0 -5.759213 -0.964833 -1.096199 24 6 0 3.971956 -0.569607 0.489051 25 6 0 -2.642635 3.845364 -0.322111 26 6 0 5.146810 -0.614909 1.259215 27 6 0 4.060688 -0.131435 -0.842474 28 6 0 6.366744 -0.233134 0.724381 29 6 0 5.276677 0.252309 -1.388876 30 6 0 6.440899 0.205004 -0.607837 31 6 0 7.695793 0.599722 -1.163776 32 1 0 -1.515920 -2.009201 1.001914 33 1 0 -0.390694 1.050133 1.136199 34 1 0 -1.857662 0.441709 1.923020 35 1 0 -0.174598 -2.119783 -1.745300 36 1 0 -1.803596 -2.711686 -1.370202 37 1 0 -0.392337 -3.478131 -0.629945 38 1 0 -1.094159 1.252439 -1.371748 39 1 0 -2.898094 0.058213 -2.540357 40 1 0 -5.995980 -1.524971 0.977428 41 1 0 -5.283075 -0.367749 -3.100189 42 1 0 -3.521821 2.337644 2.309632 43 1 0 3.089425 -1.351574 3.190344 44 1 0 -2.649252 4.625738 -1.067623 45 1 0 5.115742 -0.956448 2.286061 46 1 0 3.163236 -0.094075 -1.444796 47 1 0 7.263164 -0.274714 1.330181 48 1 0 5.329425 0.589280 -2.416614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436615 0.000000 3 F 8.763765 4.692041 0.000000 4 O 4.660815 4.301357 6.321660 0.000000 5 N 5.108376 3.679874 6.278070 2.954299 0.000000 6 N 2.568594 5.365389 8.773531 3.195268 4.847934 7 N 5.978084 4.825529 6.667533 2.817909 1.361044 8 N 7.178766 5.074487 6.567859 4.824266 2.193208 9 N 9.364435 12.909073 15.918373 9.658782 11.156881 10 C 3.885032 2.916022 5.698127 1.418514 2.504218 11 C 2.844572 3.118059 6.392695 2.409381 3.873995 12 C 3.698840 2.997262 6.427559 2.421147 1.459708 13 C 5.034440 2.384348 4.154429 2.432407 2.965653 14 C 3.931007 4.116479 6.403768 2.843706 5.074107 15 C 1.762972 4.167898 7.869733 3.063502 4.336327 16 C 5.236821 1.365163 3.600177 3.752962 3.538245 17 C 6.281753 3.627693 3.624522 2.757310 3.711257 18 C 2.549024 6.287816 10.032310 4.475404 5.702177 19 C 6.536260 2.338140 2.354067 4.884898 4.586279 20 C 7.420358 4.120157 2.364900 4.147625 4.721251 21 C 5.981271 3.900168 6.222206 4.233415 1.345563 22 C 1.721830 6.022937 10.186453 5.205774 5.910660 23 C 7.498600 3.593008 1.356385 5.004024 5.062420 24 C 3.993537 7.676711 11.210371 5.284533 6.664744 25 C 7.111434 5.478982 6.794863 4.067046 2.101553 26 C 4.713030 8.754919 12.506351 6.651928 7.788616 27 C 4.999022 8.130897 11.187461 5.021898 6.761988 28 C 6.089533 10.039213 13.628430 7.584882 8.815083 29 C 6.315879 9.498638 12.424172 6.198517 7.919435 30 C 6.786422 10.381204 13.598493 7.396008 8.880096 31 C 8.210141 11.774624 14.869166 8.623582 10.119591 32 H 2.762912 2.361978 6.092516 3.317846 4.148847 33 H 3.300899 3.915491 7.480845 2.614023 2.075465 34 H 3.434303 2.341973 6.384461 3.368741 2.062853 35 H 4.418327 4.979549 6.956821 2.565206 5.244961 36 H 4.789488 3.922752 5.469866 3.134463 5.233641 37 H 3.820515 4.616440 7.086972 3.870548 5.978444 38 H 5.249507 4.653621 6.453709 0.974532 2.467228 39 H 6.509129 4.509511 4.500821 2.340753 3.898152 40 H 6.928778 2.568547 2.614812 5.856442 5.287734 41 H 8.375534 5.202183 2.606397 4.761509 5.509629 42 H 5.884551 3.520126 6.225582 4.902360 2.134608 43 H 2.451088 6.824157 11.137155 6.248778 6.731002 44 H 8.045720 6.484206 7.319021 4.668689 3.141690 45 H 4.439080 8.712345 12.722322 7.137266 8.022752 46 H 4.942194 7.534765 10.285294 4.105172 6.120760 47 H 6.781353 10.884182 14.610305 8.618420 9.713123 48 H 7.139081 9.986393 12.562504 6.354675 8.230483 6 7 8 9 10 6 N 0.000000 7 N 5.143192 0.000000 8 N 6.996691 2.254454 0.000000 9 N 7.631297 10.774911 12.733180 0.000000 10 C 3.274090 3.028163 4.546044 10.463220 0.000000 11 C 2.508575 4.505945 5.994693 10.085172 1.572581 12 C 3.612034 2.451129 3.621757 10.490312 1.553854 13 C 4.719489 3.507859 4.503053 11.923475 1.543802 14 C 3.048700 5.454588 7.102438 10.147634 2.575078 15 C 1.297169 4.932806 6.526630 8.889308 2.581123 16 C 5.559395 4.400421 4.802047 13.005587 2.587592 17 C 5.559319 3.801928 4.840917 12.350066 2.560334 18 C 1.383086 6.045476 7.784449 6.869497 4.489606 19 C 6.889811 5.336895 5.385166 14.310690 3.880277 20 C 6.891250 4.840536 5.416667 13.708184 3.857810 21 C 6.089197 2.205993 1.325962 12.327623 3.637703 22 C 2.316225 6.520655 7.961305 7.771462 4.852751 23 C 7.437649 5.491693 5.646700 14.603175 4.341743 24 C 2.466128 6.769170 8.637102 5.395589 5.610205 25 C 6.447253 1.323908 1.358049 11.796973 4.186388 26 C 3.754743 7.943968 9.694439 4.829305 6.895643 27 C 2.855076 6.594172 8.647186 4.831117 5.690416 28 C 4.894681 8.811864 10.627973 3.506791 8.004301 29 C 4.241609 7.612435 9.678821 3.507349 6.988771 30 C 5.096990 8.669644 10.627080 2.585098 8.052000 31 C 6.492064 9.804310 11.767002 1.156943 9.372546 32 H 3.327720 5.026262 6.163731 10.956344 2.149632 33 H 2.984497 2.742736 4.155764 9.510400 2.165148 34 H 4.087543 3.318549 3.924913 11.156421 2.198236 35 H 2.845296 5.365441 7.249592 9.393530 2.860479 36 H 4.090483 5.601375 7.084913 11.128200 2.793185 37 H 3.257848 6.449654 8.052539 10.159153 3.518131 38 H 3.835669 1.970759 4.101801 9.815389 1.956411 39 H 5.352108 3.640727 5.054908 11.679461 2.728322 40 H 7.612291 6.168507 5.940635 15.133795 4.740426 41 H 7.633812 5.410957 6.002336 14.133194 4.723928 42 H 6.436900 3.234833 2.151567 12.926035 4.037071 43 H 3.358590 7.374677 8.692762 7.736625 5.868070 44 H 7.153790 2.103857 2.153363 11.963463 5.026209 45 H 4.112419 8.342719 9.933147 5.627042 7.176494 46 H 2.485749 5.864459 8.006715 5.643737 4.923101 47 H 5.856072 9.753610 11.489565 3.491775 8.976574 48 H 4.869618 7.757020 9.889022 3.492880 7.319143 11 12 13 14 15 11 C 0.000000 12 C 2.562907 0.000000 13 C 2.542196 2.549822 0.000000 14 C 1.539080 3.931532 3.094094 0.000000 15 C 1.512267 2.929507 3.900734 2.501696 0.000000 16 C 3.175968 3.132177 1.395525 3.837934 4.512095 17 C 3.588372 3.660584 1.399202 3.654642 4.951454 18 C 3.694523 4.490794 5.962470 4.306278 2.230725 19 C 4.454602 4.437141 2.456078 4.854063 5.847883 20 C 4.762188 4.831553 2.446613 4.703969 6.201572 21 C 4.949985 2.544769 3.694701 6.185080 5.466676 22 C 3.929651 4.618232 6.231438 4.777338 2.449427 23 C 5.083540 5.114800 2.798055 5.190746 6.549130 24 C 4.965593 5.620417 7.113818 5.365317 3.597643 25 C 5.704883 3.500816 4.341357 6.658618 6.190683 26 C 6.193291 6.756641 8.404789 6.637160 4.743094 27 C 5.260752 5.885517 7.152994 5.428208 4.145376 28 C 7.390681 7.891541 9.521112 7.719566 5.994205 29 C 6.626005 7.157542 8.432174 6.704119 5.532183 30 C 7.584251 8.074146 9.540762 7.755731 6.331883 31 C 8.959902 9.397832 10.845538 9.063893 7.742425 32 H 1.091265 2.838512 2.643631 2.146619 2.104131 33 H 2.801158 1.090255 3.482885 4.164427 2.588898 34 H 2.789024 1.087629 2.843708 4.266151 3.149492 35 H 2.178333 4.220255 3.568164 1.089155 2.775658 36 H 2.179265 4.270983 2.725517 1.091391 3.454648 37 H 2.166094 4.721727 4.032216 1.091953 2.717852 38 H 3.240200 2.427934 2.773514 3.809948 3.778228 39 H 3.786236 3.895606 2.135465 3.678377 4.992777 40 H 5.161662 5.120441 3.429838 5.624965 6.481692 41 H 5.642463 5.734564 3.428693 5.407698 7.057633 42 H 5.137542 2.882917 3.983589 6.455635 5.650077 43 H 4.960362 5.493243 7.227724 5.813625 3.506702 44 H 6.556698 4.483860 5.148771 7.383665 7.029239 45 H 6.373242 6.924462 8.658510 6.935749 4.869731 46 H 4.622220 5.297100 6.323773 4.683044 3.749211 47 H 8.323833 8.787695 10.497134 8.687919 6.885610 48 H 7.090818 7.590716 8.689810 7.036706 6.161832 16 17 18 19 20 16 C 0.000000 17 C 2.368487 0.000000 18 C 6.684224 6.886245 0.000000 19 C 1.385075 2.784661 8.041355 0.000000 20 C 2.755515 1.392953 8.216637 2.425286 0.000000 21 C 3.856314 4.379288 6.858793 4.635479 5.085149 22 C 6.685981 7.344696 1.372755 8.033268 8.604623 23 C 2.362350 2.383560 8.694966 1.384725 1.383865 24 C 7.971704 7.886231 1.474020 9.322937 9.251615 25 C 5.019080 4.471472 7.296159 5.718759 5.229526 26 C 9.177814 9.242048 2.513378 10.541771 10.603114 27 C 8.197300 7.696343 2.492759 9.503061 9.067304 28 C 10.384689 10.253112 3.785492 11.743146 11.628660 29 C 9.526115 8.878910 3.772855 10.816959 10.241540 30 C 10.548915 10.097849 4.284414 11.876168 11.472106 31 C 11.899305 11.324378 5.712559 13.213963 12.690895 32 H 2.755207 3.863860 4.311208 3.981781 4.830981 33 H 4.160100 4.514353 3.664567 5.495249 5.774382 34 H 2.920200 4.138230 4.819351 4.197243 5.137732 35 H 4.573156 3.868834 4.148025 5.587959 5.011709 36 H 3.372751 3.036615 5.373860 4.152036 3.871211 37 H 4.549112 4.655819 4.298867 5.507746 5.596223 38 H 4.065266 2.945816 4.993021 5.127778 4.270297 39 H 3.350695 1.081244 6.700770 3.865869 2.141315 40 H 2.152883 3.866338 8.681447 1.081738 3.410009 41 H 3.837711 2.163844 8.987421 3.400226 1.082250 42 H 3.773232 4.848312 7.128785 4.478071 5.431444 43 H 7.597624 8.379456 2.217206 8.932655 9.624966 44 H 5.912982 5.042371 8.001446 6.515656 5.714213 45 H 9.286810 9.617518 2.743776 10.650696 10.951120 46 H 7.453387 6.751696 2.687386 8.715768 8.111824 47 H 11.306424 11.275956 4.656374 12.672518 12.649510 48 H 9.874825 8.973052 4.638207 11.114457 10.305581 21 22 23 24 25 21 C 0.000000 22 C 6.900715 0.000000 23 C 5.172058 8.876068 0.000000 24 C 7.857239 2.540365 9.867363 0.000000 25 C 2.101293 7.699607 5.783620 7.993920 0.000000 26 C 8.902886 3.025978 11.162963 1.405520 9.114278 27 C 8.029913 3.783433 9.858468 1.404573 7.811545 28 C 9.945692 4.410089 12.283678 2.429734 9.944757 29 C 9.170082 4.964267 11.106663 2.429908 8.761480 30 C 10.073608 5.223916 12.265796 2.810492 9.790017 31 C 11.301329 6.627795 13.545832 4.238647 10.868564 32 H 5.001662 4.212226 4.847507 5.696686 6.107247 33 H 3.197716 3.860884 6.153428 4.698412 3.874431 34 H 2.650463 4.635212 5.129926 6.087977 4.152308 35 H 6.466294 4.913113 5.739614 4.958758 6.610571 36 H 6.226904 5.796164 4.332837 6.434464 6.693085 37 H 7.058418 4.632534 5.944528 5.362715 7.667605 38 H 3.716971 5.721109 5.172518 5.696309 3.197308 39 H 4.747825 7.349238 3.364256 7.534524 4.396406 40 H 5.147528 8.522588 2.160958 10.025516 6.463298 41 H 5.863887 9.478228 2.144573 9.928695 5.695609 42 H 1.078922 6.965692 5.245184 8.241560 3.157888 43 H 7.629512 1.078146 9.839838 2.947426 8.497177 44 H 3.144153 8.517625 6.397434 8.558927 1.079266 45 H 9.051617 2.727378 11.388784 2.164981 9.489593 46 H 7.433405 4.057332 8.971613 2.149400 7.105472 47 H 10.794335 5.064474 13.264460 3.409768 10.854951 48 H 9.497078 5.904398 11.274602 3.410077 8.862435 26 27 28 29 30 26 C 0.000000 27 C 2.414644 0.000000 28 C 1.385655 2.789852 0.000000 29 C 2.789502 1.387244 2.426882 0.000000 30 C 2.415121 2.415295 1.404375 1.402737 0.000000 31 C 3.720689 3.721802 2.454619 2.454279 1.428156 32 H 6.811917 6.166549 8.085037 7.547826 8.414568 33 H 5.783723 5.012590 6.890526 6.255528 7.101167 34 H 7.114752 6.557691 8.338645 7.867866 8.679134 35 H 6.293579 4.765110 7.242094 5.955692 7.103750 36 H 7.721299 6.428532 8.791187 7.675669 8.778382 37 H 6.515298 5.574494 7.619015 6.828608 7.762673 38 H 7.025571 5.363552 7.890866 6.448884 7.645769 39 H 8.922462 7.165433 9.827545 8.257752 9.537975 40 H 11.183442 10.314580 12.432611 11.654653 12.656296 41 H 11.306989 9.615562 12.262290 10.715477 11.999643 42 H 9.217705 8.574763 10.339518 9.769398 10.597903 43 H 2.916293 4.323854 4.251200 5.322196 5.299197 44 H 9.677661 8.228285 10.397504 9.058169 10.118554 45 H 1.082602 3.403163 2.127682 3.871971 3.388164 46 H 3.393746 1.081485 3.871322 2.142369 3.396030 47 H 2.144697 3.872571 1.082724 3.408395 2.159204 48 H 3.872355 2.146401 3.408555 1.082855 2.157479 31 32 33 34 35 31 C 0.000000 32 H 9.815922 0.000000 33 H 8.419265 3.262467 0.000000 34 H 10.041004 2.640489 1.772361 0.000000 35 H 8.347271 3.059176 4.289301 4.780221 0.000000 36 H 10.062128 2.490618 4.735993 4.559840 1.773325 37 H 9.073682 2.466405 4.860498 4.902035 1.771027 38 H 8.816606 4.055914 2.612582 3.477889 3.515254 39 H 10.696665 4.328082 4.559389 4.599055 3.576760 40 H 14.020118 4.506220 6.170543 4.678424 6.454110 41 H 13.158142 5.806296 6.625161 6.133621 5.567934 42 H 11.870964 4.962744 3.583096 2.552149 6.893114 43 H 6.632084 5.141098 4.700951 5.412545 5.966957 44 H 11.101261 7.042005 4.768947 5.203524 7.217008 45 H 4.580360 6.836393 5.972386 7.121447 6.752254 46 H 4.593952 5.616814 4.538851 6.069486 3.915984 47 H 2.677989 8.954804 7.770096 9.168107 8.257310 48 H 2.677575 8.080667 6.749417 8.396929 6.171219 36 37 38 39 40 36 H 0.000000 37 H 1.768352 0.000000 38 H 4.027107 4.839536 0.000000 39 H 3.199927 4.736477 2.458862 0.000000 40 H 4.949318 6.148113 6.104136 4.947543 0.000000 41 H 4.538025 6.300468 4.812435 2.486562 4.298181 42 H 6.479908 7.228970 4.541339 5.395112 4.776612 43 H 6.825697 5.589232 6.715351 8.407069 9.352627 44 H 7.392191 8.423652 3.726923 4.805534 7.294795 45 H 8.020373 6.723163 7.538012 9.409858 11.202951 46 H 5.614880 4.975733 4.465854 6.161426 9.581538 47 H 9.769189 8.527056 8.915014 10.878560 13.322631 48 H 7.929145 7.243934 6.541709 8.245569 12.010594 41 42 43 44 45 41 H 0.000000 42 H 6.299788 0.000000 43 H 10.518435 7.621978 0.000000 44 H 6.000272 4.171642 9.316166 0.000000 45 H 11.725770 9.244409 2.253845 10.134255 0.000000 46 H 8.611353 8.043567 4.803257 7.496927 4.298287 47 H 13.305824 11.140002 4.694671 11.314587 2.447425 48 H 10.677469 10.185221 6.342120 9.042790 4.954804 46 47 48 46 H 0.000000 47 H 4.954043 0.000000 48 H 2.470582 4.303987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2702273 0.0616374 0.0586688 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 3073.3320766475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-12418.chk" B after Tr= 0.000028 -0.000117 0.000006 Rot= 1.000000 -0.000086 -0.000008 0.000008 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42593472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1656. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3190 2947. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1656. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3328 2896. Error on total polarization charges = 0.02053 SCF Done: E(RB3LYP) = -1795.82344238 A.U. after 10 cycles NFock= 10 Conv=0.53D-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 -0.000032138 0.000002258 -0.000058124 2 9 -0.000010942 0.000002819 -0.000015596 3 9 -0.000051975 -0.000009124 -0.000007718 4 8 0.000025536 0.000010911 -0.000022036 5 7 -0.000012397 -0.000004976 0.000070897 6 7 0.000010748 -0.000000212 0.000024262 7 7 0.000024809 -0.000001285 -0.000035423 8 7 0.000040008 -0.000022504 -0.000025015 9 7 -0.000053090 -0.000012625 0.000020102 10 6 -0.000004635 -0.000018089 0.000061541 11 6 -0.000002960 0.000009130 -0.000024365 12 6 0.000001924 0.000020777 -0.000020103 13 6 -0.000021242 0.000007789 -0.000093010 14 6 0.000006032 -0.000022447 -0.000021986 15 6 0.000015021 -0.000009454 0.000063721 16 6 -0.000012324 -0.000016135 0.000062446 17 6 0.000012126 0.000001653 0.000018072 18 6 -0.000035388 -0.000001868 -0.000022209 19 6 -0.000014002 -0.000006757 0.000011881 20 6 -0.000057048 -0.000018511 0.000011482 21 6 -0.000007613 -0.000021116 -0.000015944 22 6 0.000021683 -0.000002421 0.000028143 23 6 0.000105943 0.000030601 -0.000017032 24 6 0.000029202 0.000000162 -0.000003887 25 6 -0.000036809 0.000026182 0.000034637 26 6 0.000019025 0.000013354 -0.000016561 27 6 -0.000007121 0.000011432 -0.000037343 28 6 -0.000045767 -0.000014144 0.000010067 29 6 0.000007495 -0.000011203 0.000037932 30 6 -0.000009946 0.000007064 -0.000021063 31 6 0.000063649 0.000017202 -0.000024398 32 1 0.000010491 -0.000008500 0.000009371 33 1 0.000001124 -0.000003385 -0.000010051 34 1 0.000001763 0.000004817 0.000000901 35 1 -0.000003160 0.000005869 0.000009157 36 1 0.000000029 0.000002322 -0.000002247 37 1 -0.000005973 0.000002393 -0.000002906 38 1 0.000000437 0.000012460 -0.000003819 39 1 0.000013432 0.000005483 0.000013242 40 1 0.000000738 -0.000000957 -0.000001243 41 1 -0.000002809 0.000000848 0.000003337 42 1 -0.000006148 0.000008800 0.000009197 43 1 0.000014807 -0.000000938 -0.000009053 44 1 -0.000001598 0.000002665 0.000002554 45 1 -0.000002682 -0.000004980 0.000012100 46 1 0.000003390 -0.000001990 0.000005964 47 1 0.000010204 0.000000587 0.000002444 48 1 -0.000001850 0.000006042 -0.000012321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105943 RMS 0.000024496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058521 RMS 0.000011701 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -8.73D-08 DEPred=-6.84D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 8.44D-03 DXMaxT set to 3.65D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00058 0.00259 0.00306 0.00357 0.00649 Eigenvalues --- 0.00798 0.00891 0.01226 0.01471 0.01505 Eigenvalues --- 0.01635 0.01758 0.01776 0.02031 0.02044 Eigenvalues --- 0.02050 0.02110 0.02116 0.02140 0.02153 Eigenvalues --- 0.02154 0.02156 0.02163 0.02188 0.02193 Eigenvalues --- 0.02228 0.02241 0.02280 0.02284 0.02298 Eigenvalues --- 0.02362 0.02470 0.02490 0.02912 0.03421 Eigenvalues --- 0.03759 0.04721 0.04811 0.05117 0.05402 Eigenvalues --- 0.05489 0.05573 0.05641 0.05877 0.06280 Eigenvalues --- 0.07072 0.07851 0.08752 0.09455 0.13021 Eigenvalues --- 0.15011 0.15924 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16018 Eigenvalues --- 0.16024 0.16035 0.16155 0.16470 0.17297 Eigenvalues --- 0.17575 0.18936 0.19282 0.21571 0.22110 Eigenvalues --- 0.22505 0.23043 0.23448 0.23635 0.24001 Eigenvalues --- 0.24098 0.24566 0.24860 0.24986 0.25003 Eigenvalues --- 0.25044 0.25348 0.25476 0.25758 0.25892 Eigenvalues --- 0.26994 0.27165 0.27913 0.28640 0.29971 Eigenvalues --- 0.31005 0.31701 0.33040 0.33813 0.34589 Eigenvalues --- 0.34715 0.34764 0.34854 0.35037 0.35271 Eigenvalues --- 0.35451 0.35631 0.35660 0.35715 0.35748 Eigenvalues --- 0.35790 0.35831 0.36112 0.36188 0.36381 Eigenvalues --- 0.36558 0.38294 0.41071 0.41398 0.41688 Eigenvalues --- 0.42484 0.42797 0.44015 0.45193 0.45606 Eigenvalues --- 0.46036 0.46498 0.46987 0.47367 0.47554 Eigenvalues --- 0.47632 0.48214 0.48668 0.49957 0.50778 Eigenvalues --- 0.52017 0.53061 0.54163 0.57751 0.61439 Eigenvalues --- 0.65051 0.70270 1.33849 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.31694774D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.01059 -1.01059 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00222428 RMS(Int)= 0.00000230 Iteration 2 RMS(Cart)= 0.00000389 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 3.33153 -0.00005 0.00005 -0.00011 -0.00007 3.33147 R2 3.25379 0.00003 -0.00009 0.00006 -0.00002 3.25376 R3 2.57978 -0.00002 0.00003 -0.00003 -0.00001 2.57978 R4 2.56320 0.00005 0.00003 0.00007 0.00010 2.56330 R5 2.68060 0.00004 -0.00003 0.00007 0.00003 2.68064 R6 1.84160 0.00001 0.00000 0.00001 0.00001 1.84161 R7 2.57200 0.00004 -0.00002 0.00005 0.00004 2.57204 R8 2.75845 -0.00001 0.00005 -0.00003 0.00002 2.75847 R9 2.54275 -0.00001 -0.00005 -0.00001 -0.00006 2.54269 R10 2.45129 -0.00001 -0.00001 -0.00000 -0.00001 2.45128 R11 2.61365 -0.00003 0.00005 -0.00005 0.00000 2.61366 R12 2.50182 0.00002 -0.00003 0.00003 -0.00001 2.50182 R13 2.50571 -0.00001 0.00004 -0.00001 0.00003 2.50574 R14 2.56634 -0.00004 0.00005 -0.00005 -0.00000 2.56634 R15 2.18631 -0.00006 0.00001 -0.00003 -0.00002 2.18629 R16 2.97175 0.00002 -0.00006 0.00001 -0.00005 2.97170 R17 2.93636 0.00000 -0.00001 0.00000 -0.00001 2.93635 R18 2.91736 0.00004 -0.00004 0.00007 0.00002 2.91739 R19 2.90844 0.00002 -0.00001 0.00003 0.00002 2.90846 R20 2.85777 0.00001 -0.00003 0.00003 0.00000 2.85777 R21 2.06219 0.00000 0.00001 0.00001 0.00002 2.06221 R22 2.06028 -0.00000 0.00000 -0.00000 -0.00000 2.06028 R23 2.05532 -0.00000 0.00001 -0.00000 0.00001 2.05533 R24 2.63716 0.00005 -0.00005 0.00006 0.00002 2.63718 R25 2.64411 -0.00003 0.00003 -0.00004 -0.00002 2.64409 R26 2.05820 -0.00001 0.00001 -0.00001 -0.00000 2.05820 R27 2.06243 -0.00000 0.00002 -0.00000 0.00001 2.06244 R28 2.06349 -0.00000 0.00001 -0.00001 0.00000 2.06350 R29 2.61741 -0.00000 0.00004 -0.00001 0.00003 2.61744 R30 2.63230 0.00002 -0.00001 0.00003 0.00002 2.63232 R31 2.04326 0.00000 0.00000 0.00000 0.00000 2.04326 R32 2.59413 0.00001 0.00000 0.00002 0.00002 2.59415 R33 2.78549 0.00002 -0.00004 0.00003 -0.00000 2.78549 R34 2.61675 0.00000 -0.00006 0.00001 -0.00004 2.61671 R35 2.04419 -0.00000 -0.00000 -0.00000 -0.00001 2.04418 R36 2.61513 -0.00004 0.00003 -0.00006 -0.00003 2.61510 R37 2.04516 -0.00000 -0.00001 -0.00000 -0.00001 2.04515 R38 2.03887 0.00000 0.00001 0.00001 0.00001 2.03888 R39 2.03740 0.00000 -0.00001 0.00000 -0.00001 2.03739 R40 2.65605 -0.00001 0.00002 -0.00001 0.00001 2.65606 R41 2.65426 0.00001 -0.00003 0.00001 -0.00001 2.65425 R42 2.03952 0.00000 0.00000 0.00000 0.00001 2.03952 R43 2.61851 -0.00003 0.00001 -0.00003 -0.00002 2.61849 R44 2.04582 0.00001 0.00000 0.00002 0.00002 2.04584 R45 2.62151 -0.00001 0.00002 -0.00001 0.00001 2.62152 R46 2.04371 -0.00001 0.00001 -0.00001 -0.00000 2.04371 R47 2.65388 0.00001 -0.00002 0.00001 -0.00001 2.65388 R48 2.04605 0.00001 -0.00001 0.00002 0.00001 2.04606 R49 2.65079 -0.00001 -0.00000 -0.00002 -0.00002 2.65077 R50 2.04630 0.00001 -0.00001 0.00002 0.00000 2.04630 R51 2.69882 0.00001 0.00000 0.00002 0.00002 2.69884 A1 1.55876 0.00001 -0.00000 0.00002 0.00001 1.55877 A2 1.88925 0.00001 0.00004 0.00001 0.00005 1.88930 A3 2.10551 -0.00001 0.00001 -0.00005 -0.00004 2.10547 A4 1.90557 -0.00000 0.00001 0.00000 0.00002 1.90559 A5 2.27210 0.00001 -0.00002 0.00004 0.00002 2.27212 A6 1.96573 0.00001 0.00002 0.00001 0.00003 1.96576 A7 1.79788 -0.00001 0.00003 -0.00002 0.00001 1.79789 A8 1.79849 0.00003 -0.00001 0.00004 0.00003 1.79852 A9 1.87114 -0.00000 0.00004 -0.00004 -0.00000 1.87114 A10 1.90243 -0.00001 0.00006 -0.00007 -0.00001 1.90242 A11 1.92548 0.00000 -0.00005 0.00000 -0.00005 1.92544 A12 1.92194 0.00001 -0.00001 0.00005 0.00004 1.92198 A13 1.90800 -0.00000 0.00004 -0.00000 0.00004 1.90803 A14 1.93385 0.00000 -0.00008 0.00006 -0.00002 1.93383 A15 1.94941 -0.00001 -0.00002 -0.00001 -0.00002 1.94938 A16 1.98225 0.00000 0.00004 -0.00001 0.00003 1.98228 A17 1.85339 0.00001 0.00004 0.00003 0.00007 1.85346 A18 1.92230 0.00000 0.00003 0.00001 0.00003 1.92233 A19 1.88819 0.00000 -0.00007 0.00002 -0.00005 1.88814 A20 1.86261 -0.00001 -0.00002 -0.00005 -0.00007 1.86254 A21 1.96109 0.00001 0.00000 0.00002 0.00002 1.96111 A22 1.88647 0.00000 -0.00005 0.00001 -0.00004 1.88643 A23 1.87189 -0.00001 0.00002 -0.00001 0.00001 1.87190 A24 1.89669 -0.00001 0.00012 -0.00006 0.00005 1.89674 A25 1.94479 0.00000 -0.00007 0.00003 -0.00004 1.94475 A26 1.90132 0.00000 -0.00002 0.00002 -0.00000 1.90131 A27 2.15176 -0.00001 0.00004 -0.00006 -0.00001 2.15175 A28 2.10892 0.00001 -0.00001 0.00002 0.00001 2.10893 A29 2.02246 0.00001 -0.00003 0.00004 0.00001 2.02246 A30 1.93369 -0.00001 0.00004 -0.00006 -0.00002 1.93367 A31 1.93265 0.00000 -0.00001 -0.00000 -0.00001 1.93264 A32 1.91393 0.00000 0.00004 0.00000 0.00005 1.91397 A33 1.89943 0.00000 -0.00003 0.00001 -0.00002 1.89941 A34 1.89509 0.00001 -0.00004 0.00004 -0.00000 1.89509 A35 1.88806 -0.00000 -0.00000 0.00001 0.00001 1.88806 A36 1.97694 0.00000 -0.00002 0.00001 -0.00000 1.97694 A37 2.10101 0.00001 -0.00012 0.00005 -0.00007 2.10094 A38 2.20457 -0.00002 0.00014 -0.00006 0.00008 2.20465 A39 2.08498 0.00001 0.00000 0.00002 0.00002 2.08500 A40 2.03254 0.00000 -0.00004 0.00002 -0.00002 2.03253 A41 2.16566 -0.00001 0.00004 -0.00004 -0.00000 2.16566 A42 2.13603 -0.00000 0.00001 -0.00001 -0.00000 2.13602 A43 2.06430 -0.00002 0.00006 -0.00007 -0.00002 2.06429 A44 2.08282 0.00002 -0.00006 0.00008 0.00002 2.08284 A45 1.99632 -0.00000 -0.00006 0.00001 -0.00005 1.99628 A46 2.08238 0.00001 -0.00003 0.00000 -0.00003 2.08235 A47 2.20448 -0.00000 0.00008 -0.00001 0.00007 2.20455 A48 2.04301 -0.00001 -0.00001 -0.00002 -0.00003 2.04298 A49 2.11300 0.00001 -0.00005 0.00002 -0.00003 2.11297 A50 2.12717 0.00000 0.00006 0.00000 0.00006 2.12723 A51 2.06419 -0.00001 0.00001 -0.00003 -0.00002 2.06417 A52 2.11874 0.00001 -0.00004 0.00003 -0.00001 2.11873 A53 2.10025 0.00000 0.00003 0.00000 0.00003 2.10028 A54 1.92613 -0.00001 -0.00001 -0.00002 -0.00002 1.92611 A55 2.14699 0.00002 -0.00002 0.00007 0.00004 2.14703 A56 2.21005 -0.00001 0.00003 -0.00005 -0.00002 2.21003 A57 1.92697 -0.00002 0.00006 -0.00005 0.00001 1.92698 A58 2.10199 0.00003 -0.00010 0.00009 -0.00001 2.10197 A59 2.25423 -0.00001 0.00004 -0.00004 0.00001 2.25423 A60 2.06578 -0.00002 0.00002 -0.00005 -0.00002 2.06576 A61 2.08239 -0.00001 -0.00001 -0.00002 -0.00003 2.08236 A62 2.13501 0.00003 -0.00001 0.00007 0.00005 2.13507 A63 2.12167 -0.00002 0.00008 -0.00003 0.00005 2.12172 A64 2.09382 0.00001 -0.00001 0.00001 -0.00001 2.09381 A65 2.06770 0.00001 -0.00007 0.00002 -0.00005 2.06766 A66 1.99668 -0.00001 -0.00003 -0.00001 -0.00003 1.99665 A67 2.12696 0.00000 0.00004 0.00000 0.00005 2.12701 A68 2.15954 0.00000 -0.00002 0.00000 -0.00001 2.15953 A69 2.11243 -0.00000 0.00002 -0.00001 0.00001 2.11244 A70 2.10124 -0.00000 0.00008 -0.00001 0.00007 2.10131 A71 2.06950 0.00000 -0.00010 0.00002 -0.00008 2.06942 A72 2.11188 -0.00001 0.00005 -0.00004 0.00002 2.11190 A73 2.07868 0.00000 0.00001 -0.00001 -0.00000 2.07868 A74 2.09263 0.00001 -0.00006 0.00004 -0.00002 2.09261 A75 2.09277 0.00001 0.00003 0.00001 0.00004 2.09281 A76 2.09713 -0.00000 -0.00004 0.00001 -0.00003 2.09710 A77 2.09328 -0.00001 0.00001 -0.00002 -0.00001 2.09327 A78 2.09309 0.00001 0.00000 0.00003 0.00003 2.09312 A79 2.09741 -0.00001 -0.00001 -0.00002 -0.00002 2.09738 A80 2.09269 -0.00000 0.00000 -0.00001 -0.00000 2.09268 A81 2.08850 -0.00001 -0.00004 -0.00001 -0.00005 2.08844 A82 2.09658 0.00000 0.00004 0.00000 0.00004 2.09662 A83 2.09810 0.00000 0.00000 0.00001 0.00002 2.09812 A84 3.14102 0.00000 0.00001 0.00001 0.00002 3.14104 A85 3.14117 -0.00000 -0.00003 0.00008 0.00005 3.14122 D1 0.00897 0.00000 0.00005 -0.00009 -0.00004 0.00893 D2 3.11375 -0.00000 0.00007 -0.00001 0.00006 3.11381 D3 -0.00570 -0.00000 0.00003 0.00008 0.00010 -0.00560 D4 3.13330 0.00000 0.00030 0.00008 0.00037 3.13368 D5 -2.77362 -0.00000 0.00047 -0.00005 0.00042 -2.77320 D6 -0.69361 0.00000 0.00051 -0.00005 0.00046 -0.69315 D7 1.43350 0.00000 0.00043 -0.00003 0.00040 1.43390 D8 -3.14133 0.00000 -0.00004 -0.00007 -0.00011 -3.14143 D9 -0.00337 0.00000 -0.00001 0.00010 0.00009 -0.00328 D10 -1.00697 -0.00000 -0.00000 -0.00023 -0.00023 -1.00720 D11 1.08575 -0.00000 0.00011 -0.00029 -0.00018 1.08557 D12 3.13331 -0.00000 0.00007 -0.00026 -0.00020 3.13311 D13 2.13912 -0.00001 -0.00004 -0.00044 -0.00047 2.13865 D14 -2.05135 -0.00001 0.00008 -0.00050 -0.00042 -2.05177 D15 -0.00379 -0.00001 0.00003 -0.00047 -0.00044 -0.00423 D16 -0.00023 -0.00000 0.00003 -0.00016 -0.00012 -0.00035 D17 -3.13710 0.00000 -0.00004 0.00001 -0.00003 -3.13713 D18 3.13727 -0.00000 0.00006 0.00004 0.00010 3.13737 D19 0.00039 0.00000 -0.00001 0.00020 0.00019 0.00058 D20 -0.00961 -0.00000 -0.00011 0.00008 -0.00003 -0.00964 D21 -3.11178 0.00000 -0.00012 -0.00001 -0.00014 -3.11192 D22 0.00517 -0.00000 0.00013 -0.00002 0.00012 0.00529 D23 -3.13450 -0.00000 -0.00009 -0.00004 -0.00013 -3.13463 D24 0.00599 -0.00000 -0.00001 -0.00002 -0.00003 0.00596 D25 -3.13889 -0.00000 0.00000 -0.00005 -0.00005 -3.13893 D26 0.00363 0.00000 -0.00004 0.00013 0.00009 0.00372 D27 3.14029 -0.00000 0.00004 -0.00004 0.00000 3.14029 D28 -0.00616 0.00000 0.00003 -0.00007 -0.00004 -0.00620 D29 3.13879 -0.00000 0.00002 -0.00004 -0.00002 3.13877 D30 -0.91803 -0.00000 0.00006 0.00009 0.00014 -0.91789 D31 1.26889 -0.00000 0.00011 0.00008 0.00019 1.26908 D32 -2.97275 -0.00000 0.00012 0.00005 0.00017 -2.97258 D33 -2.98545 0.00001 -0.00003 0.00016 0.00013 -2.98531 D34 -0.79853 0.00001 0.00002 0.00016 0.00018 -0.79834 D35 1.24302 0.00000 0.00003 0.00013 0.00016 1.24318 D36 1.16928 -0.00000 0.00005 0.00006 0.00011 1.16938 D37 -2.92699 0.00000 0.00010 0.00006 0.00016 -2.92683 D38 -0.88544 -0.00000 0.00011 0.00002 0.00013 -0.88531 D39 1.14257 0.00001 -0.00029 0.00018 -0.00011 1.14245 D40 -0.94420 0.00000 -0.00031 0.00020 -0.00011 -0.94431 D41 -3.03933 0.00000 -0.00031 0.00020 -0.00011 -3.03945 D42 -3.09253 0.00000 -0.00021 0.00011 -0.00010 -3.09262 D43 1.10389 -0.00000 -0.00023 0.00013 -0.00009 1.10380 D44 -0.99124 -0.00000 -0.00023 0.00014 -0.00010 -0.99134 D45 -0.97947 0.00000 -0.00022 0.00019 -0.00004 -0.97950 D46 -3.06623 0.00000 -0.00024 0.00021 -0.00003 -3.06627 D47 1.12182 0.00000 -0.00024 0.00021 -0.00004 1.12178 D48 -3.10226 0.00000 -0.00011 0.00007 -0.00004 -3.10230 D49 0.04993 0.00000 -0.00016 0.00005 -0.00011 0.04982 D50 1.12745 0.00001 -0.00015 0.00012 -0.00003 1.12742 D51 -2.00355 0.00001 -0.00020 0.00010 -0.00010 -2.00365 D52 -0.99383 -0.00000 -0.00011 0.00002 -0.00010 -0.99393 D53 2.15836 -0.00001 -0.00016 -0.00000 -0.00016 2.15820 D54 1.12817 -0.00000 -0.00016 0.00029 0.00013 1.12830 D55 -0.98115 0.00000 -0.00013 0.00031 0.00018 -0.98097 D56 -3.06340 0.00000 -0.00015 0.00030 0.00015 -3.06325 D57 -1.09156 -0.00000 -0.00021 0.00030 0.00009 -1.09148 D58 3.08231 -0.00000 -0.00019 0.00032 0.00013 3.08244 D59 1.00005 -0.00000 -0.00021 0.00031 0.00010 1.00015 D60 -3.12131 0.00000 -0.00016 0.00034 0.00018 -3.12113 D61 1.05256 0.00001 -0.00014 0.00036 0.00022 1.05278 D62 -1.02970 0.00000 -0.00016 0.00035 0.00019 -1.02950 D63 1.92123 0.00000 0.00043 -0.00008 0.00036 1.92159 D64 -1.26233 0.00000 0.00045 0.00002 0.00047 -1.26186 D65 -2.16062 -0.00000 0.00046 -0.00008 0.00037 -2.16025 D66 0.93900 -0.00000 0.00048 0.00001 0.00049 0.93949 D67 -0.11492 -0.00000 0.00038 -0.00008 0.00030 -0.11462 D68 2.98470 -0.00000 0.00040 0.00001 0.00041 2.98511 D69 0.00740 0.00000 -0.00006 0.00002 -0.00004 0.00736 D70 -3.13484 -0.00000 -0.00007 0.00001 -0.00007 -3.13491 D71 3.13888 0.00000 -0.00001 0.00004 0.00003 3.13891 D72 -0.00336 0.00000 -0.00003 0.00003 -0.00000 -0.00336 D73 3.13488 -0.00000 0.00006 -0.00002 0.00005 3.13493 D74 0.00254 -0.00000 0.00007 -0.00003 0.00004 0.00258 D75 0.00314 -0.00000 0.00002 -0.00004 -0.00002 0.00312 D76 -3.12920 -0.00000 0.00003 -0.00005 -0.00003 -3.12923 D77 -3.14064 -0.00000 0.00000 -0.00002 -0.00002 -3.14066 D78 0.00148 -0.00000 -0.00001 -0.00001 -0.00002 0.00146 D79 0.00158 -0.00000 0.00002 -0.00001 0.00001 0.00159 D80 -3.13949 0.00000 0.00001 -0.00000 0.00001 -3.13948 D81 -0.00122 0.00000 -0.00000 0.00002 0.00002 -0.00120 D82 -3.14038 0.00000 -0.00001 0.00000 -0.00001 -3.14039 D83 3.13102 0.00000 -0.00001 0.00004 0.00003 3.13105 D84 -0.00814 0.00000 -0.00002 0.00002 0.00000 -0.00813 D85 0.00175 0.00000 -0.00009 -0.00005 -0.00015 0.00160 D86 -3.13697 -0.00000 -0.00040 -0.00005 -0.00045 -3.13742 D87 3.14126 0.00000 0.00015 -0.00003 0.00012 3.14138 D88 0.00255 -0.00000 -0.00015 -0.00003 -0.00018 0.00236 D89 -3.04690 -0.00001 -0.00400 -0.00007 -0.00407 -3.05098 D90 0.09569 -0.00000 -0.00402 -0.00005 -0.00407 0.09162 D91 0.09686 -0.00001 -0.00426 -0.00010 -0.00435 0.09251 D92 -3.04373 -0.00001 -0.00427 -0.00008 -0.00435 -3.04808 D93 -3.14146 0.00000 0.00001 0.00001 0.00002 -3.14144 D94 0.00060 -0.00000 -0.00000 -0.00000 -0.00001 0.00059 D95 -0.00040 0.00000 0.00003 0.00000 0.00003 -0.00037 D96 -3.14153 -0.00000 0.00001 -0.00001 -0.00000 -3.14153 D97 3.14131 -0.00000 -0.00002 -0.00002 -0.00004 3.14127 D98 -0.00076 -0.00000 -0.00001 -0.00000 -0.00001 -0.00077 D99 -0.00269 0.00000 -0.00002 0.00001 -0.00001 -0.00270 D100 3.13843 0.00000 0.00000 0.00002 0.00002 3.13845 D101 -3.13685 -0.00000 -0.00022 0.00001 -0.00021 -3.13707 D102 0.01103 -0.00000 -0.00044 0.00001 -0.00043 0.01060 D103 0.00376 -0.00000 -0.00021 -0.00001 -0.00022 0.00354 D104 -3.13155 -0.00000 -0.00042 -0.00001 -0.00043 -3.13198 D105 3.13769 -0.00000 0.00019 -0.00001 0.00018 3.13788 D106 -0.00266 -0.00000 0.00015 -0.00003 0.00011 -0.00254 D107 -0.00293 0.00000 0.00017 0.00001 0.00018 -0.00275 D108 3.13990 -0.00000 0.00013 -0.00002 0.00012 3.14002 D109 -0.00207 0.00000 0.00011 0.00001 0.00011 -0.00196 D110 -3.14041 -0.00000 -0.00003 -0.00000 -0.00004 -3.14044 D111 3.13334 0.00000 0.00032 0.00001 0.00033 3.13367 D112 -0.00499 0.00000 0.00018 -0.00001 0.00018 -0.00481 D113 0.00044 -0.00000 -0.00004 -0.00001 -0.00005 0.00039 D114 -3.14010 -0.00000 -0.00006 -0.00000 -0.00007 -3.14016 D115 3.14078 0.00000 0.00000 0.00002 0.00002 3.14080 D116 0.00024 0.00000 -0.00002 0.00003 0.00000 0.00024 D117 -0.00050 -0.00000 0.00003 -0.00001 0.00003 -0.00048 D118 3.14147 -0.00000 -0.00002 -0.00001 -0.00004 3.14144 D119 3.13784 0.00000 0.00017 0.00001 0.00017 3.13802 D120 -0.00337 0.00000 0.00011 -0.00000 0.00011 -0.00326 D121 0.00131 0.00000 -0.00007 0.00001 -0.00006 0.00125 D122 -3.14066 0.00000 -0.00001 0.00001 0.00000 -3.14066 D123 -3.14134 -0.00000 -0.00004 -0.00000 -0.00004 -3.14138 D124 -0.00012 0.00000 0.00002 0.00001 0.00002 -0.00010 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.014550 0.001800 NO RMS Displacement 0.002224 0.001200 NO Predicted change in Energy=-6.584968D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748293 -1.705683 2.554621 2 9 0 -3.578260 -1.138481 1.753951 3 9 0 -7.062152 -1.203576 -1.388276 4 8 0 -0.921309 0.295491 -1.309754 5 7 0 -2.138448 2.081500 0.704293 6 7 0 1.561024 -1.013000 0.218572 7 7 0 -1.826205 2.806032 -0.404784 8 7 0 -3.449666 3.838304 0.770471 9 7 0 8.712447 0.920358 -1.613231 10 6 0 -1.588329 -0.203055 -0.161377 11 6 0 -0.888334 -1.554860 0.233029 12 6 0 -1.448158 0.828040 0.992589 13 6 0 -3.075049 -0.471408 -0.479210 14 6 0 -0.810431 -2.524300 -0.959828 15 6 0 0.482463 -1.370276 0.844422 16 6 0 -3.991846 -0.923549 0.470825 17 6 0 -3.578289 -0.279509 -1.770590 18 6 0 2.667168 -0.967814 1.047630 19 6 0 -5.326828 -1.176815 0.202198 20 6 0 -4.911614 -0.519043 -2.094967 21 6 0 -3.107941 2.715975 1.388386 22 6 0 2.412131 -1.311717 2.351921 23 6 0 -5.759455 -0.964001 -1.095856 24 6 0 3.971831 -0.569637 0.489021 25 6 0 -2.641861 3.845473 -0.321174 26 6 0 5.145958 -0.610678 1.260545 27 6 0 4.061296 -0.135334 -0.843714 28 6 0 6.365862 -0.228758 0.725771 29 6 0 5.277282 0.248551 -1.390045 30 6 0 6.440783 0.205367 -0.607713 31 6 0 7.695659 0.600263 -1.163588 32 1 0 -1.515937 -2.009812 1.001152 33 1 0 -0.390352 1.049512 1.136289 34 1 0 -1.857338 0.441062 1.923053 35 1 0 -0.174740 -2.119485 -1.746133 36 1 0 -1.803860 -2.711203 -1.371309 37 1 0 -0.392762 -3.478247 -0.631342 38 1 0 -1.093850 1.252649 -1.371402 39 1 0 -2.898438 0.059125 -2.540150 40 1 0 -5.995961 -1.524859 0.977618 41 1 0 -5.283609 -0.366253 -3.099720 42 1 0 -3.521699 2.336879 2.309893 43 1 0 3.089380 -1.354039 3.189736 44 1 0 -2.648306 4.626125 -1.066401 45 1 0 5.114383 -0.948779 2.288524 46 1 0 3.164423 -0.101153 -1.447084 47 1 0 7.261687 -0.267014 1.332676 48 1 0 5.330560 0.582449 -2.418760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436423 0.000000 3 F 8.763652 4.692050 0.000000 4 O 4.661079 4.301389 6.321655 0.000000 5 N 5.108791 3.680098 6.278012 2.954258 0.000000 6 N 2.568554 5.365201 8.773680 3.195295 4.847469 7 N 5.978435 4.825869 6.667785 2.817911 1.361063 8 N 7.179265 5.074658 6.567405 4.824049 2.193179 9 N 9.364552 12.908842 15.918532 9.658768 11.156213 10 C 3.885143 2.916046 5.698163 1.418532 2.504238 11 C 2.844483 3.118056 6.392814 2.409370 3.874014 12 C 3.699202 2.997367 6.427512 2.421148 1.459718 13 C 5.034432 2.384368 4.154451 2.432393 2.965677 14 C 3.930789 4.116548 6.404054 2.843583 5.074084 15 C 1.762937 4.167786 7.869812 3.063629 4.336308 16 C 5.236684 1.365160 3.600202 3.752961 3.538349 17 C 6.281778 3.627702 3.624550 2.757270 3.711140 18 C 2.549030 6.287558 10.032392 4.475530 5.701767 19 C 6.536106 2.338140 2.354076 4.884903 4.586337 20 C 7.420332 4.120159 2.364913 4.147597 4.721137 21 C 5.981781 3.900213 6.221617 4.233208 1.345532 22 C 1.721817 6.022655 10.186404 5.206036 5.910700 23 C 7.498457 3.592973 1.356439 5.003971 5.062342 24 C 3.993557 7.676425 11.210482 5.284586 6.664111 25 C 7.111868 5.479305 6.794893 4.066935 2.101572 26 C 4.713080 8.754085 12.506228 6.651263 7.785872 27 C 4.999067 8.131235 11.187886 5.022864 6.763691 28 C 6.089588 10.038442 13.628317 7.584264 8.812550 29 C 6.315945 9.498905 12.424585 6.199289 7.920796 30 C 6.786524 10.380973 13.598663 7.396038 8.879439 31 C 8.210260 11.774401 14.869341 8.623595 10.118928 32 H 2.762697 2.362012 6.092609 3.317875 4.149034 33 H 3.301405 3.915556 7.480826 2.614113 2.075442 34 H 3.434633 2.342034 6.384342 3.368736 2.062871 35 H 4.418111 4.979649 6.957255 2.565132 5.244903 36 H 4.789309 3.922907 5.470180 3.134150 5.233553 37 H 3.820255 4.616441 7.087161 3.870492 5.978473 38 H 5.249654 4.653775 6.453988 0.974537 2.467121 39 H 6.509215 4.509514 4.500860 2.340680 3.897948 40 H 6.928534 2.568512 2.614851 5.856435 5.287810 41 H 8.375529 5.202179 2.606409 4.761464 5.509451 42 H 5.885153 3.520000 6.224636 4.902156 2.134608 43 H 2.451064 6.823883 11.137075 6.249159 6.731311 44 H 8.046147 6.484588 7.319225 4.668632 3.141723 45 H 4.439196 8.711131 12.722099 7.136203 8.018475 46 H 4.942251 7.535678 10.285992 4.107236 6.124772 47 H 6.781388 10.883077 14.610034 8.617440 9.709424 48 H 7.139134 9.987001 12.563085 6.355951 8.233268 6 7 8 9 10 6 N 0.000000 7 N 5.142655 0.000000 8 N 6.996197 2.254426 0.000000 9 N 7.631266 10.774010 12.732378 0.000000 10 C 3.273958 3.028273 4.545933 10.463074 0.000000 11 C 2.508621 4.505972 5.994621 10.085156 1.572554 12 C 3.611608 2.451126 3.621748 10.489839 1.553848 13 C 4.719470 3.508099 4.502850 11.923425 1.543816 14 C 3.049009 5.454568 7.102270 10.147798 2.575040 15 C 1.297162 4.932749 6.526593 8.889302 2.581127 16 C 5.559317 4.400735 4.801978 13.005474 2.587602 17 C 5.559435 3.802077 4.840447 12.350167 2.560342 18 C 1.383088 6.044983 7.784038 6.869554 4.489522 19 C 6.889820 5.337214 5.384988 14.310666 3.880305 20 C 6.891408 4.840721 5.416133 13.708354 3.857829 21 C 6.088756 2.205995 1.325978 12.327023 3.637543 22 C 2.316203 6.520643 7.961430 7.771652 4.852781 23 C 7.437711 5.491920 5.646277 14.603233 4.341725 24 C 2.466110 6.768401 8.636421 5.395646 5.610060 25 C 6.446730 1.323904 1.358046 11.796017 4.186412 26 C 3.754906 7.940925 9.691149 4.829338 6.894827 27 C 2.854840 6.595982 8.649275 4.831133 5.691084 28 C 4.894768 8.808977 10.624857 3.506831 8.003552 29 C 4.241430 7.613868 9.680588 3.507349 6.989291 30 C 5.096980 8.668779 10.626317 2.585099 8.051873 31 C 6.492051 9.803423 11.766213 1.156934 9.372416 32 H 3.327726 5.026458 6.163845 10.956310 2.149671 33 H 2.983963 2.742616 4.155790 9.509863 2.165182 34 H 4.087145 3.318565 3.924947 11.155957 2.198204 35 H 2.845566 5.365377 7.249392 9.393635 2.860487 36 H 4.090729 5.601299 7.084628 11.128318 2.793062 37 H 3.258385 6.449671 8.052433 10.159560 3.518115 38 H 3.835302 1.970709 4.101598 9.814904 1.956462 39 H 5.352271 3.640738 5.054332 11.679621 2.728312 40 H 7.612238 6.168834 5.940542 15.133699 4.740431 41 H 7.634025 5.411073 6.001669 14.133456 4.723937 42 H 6.436567 3.234853 2.151577 12.925624 4.036875 43 H 3.358570 7.374940 8.693239 7.736941 5.868193 44 H 7.153276 2.103883 2.153355 11.962376 5.026291 45 H 4.112808 8.338122 9.927920 5.627027 7.175268 46 H 2.485309 5.868942 8.011432 5.643727 4.924640 47 H 5.856217 9.749470 11.484894 3.491837 8.975470 48 H 4.869330 7.760136 9.892632 3.492880 7.320097 11 12 13 14 15 11 C 0.000000 12 C 2.562917 0.000000 13 C 2.542218 2.549810 0.000000 14 C 1.539088 3.931516 3.094165 0.000000 15 C 1.512268 2.929479 3.900750 2.501732 0.000000 16 C 3.175986 3.132196 1.395534 3.838044 4.512048 17 C 3.588435 3.660503 1.399193 3.654786 4.951542 18 C 3.694562 4.490438 5.962442 4.306533 2.230741 19 C 4.454671 4.437143 2.456099 4.854262 5.847883 20 C 4.762275 4.831476 2.446613 4.704179 6.201667 21 C 4.949902 2.544765 3.694374 6.184912 5.466657 22 C 3.929617 4.618245 6.231418 4.777337 2.449409 23 C 5.083588 5.114713 2.798024 5.190942 6.549143 24 C 4.965621 5.619908 7.113764 5.365622 3.597641 25 C 5.704874 3.500828 4.341438 6.658530 6.190642 26 C 6.193540 6.754560 8.404231 6.638567 4.743241 27 C 5.260539 5.886781 7.153547 5.427188 4.145230 28 C 7.390852 7.889672 9.520591 7.720747 5.994291 29 C 6.625819 7.158512 8.432639 6.703285 5.532064 30 C 7.584273 8.073666 9.540733 7.755976 6.331897 31 C 8.959912 9.397360 10.845506 9.064104 7.742437 32 H 1.091275 2.838675 2.643669 2.146598 2.104085 33 H 2.801181 1.090254 3.482906 4.164410 2.588893 34 H 2.789059 1.087632 2.843640 4.266192 3.149454 35 H 2.178325 4.220201 3.568339 1.089153 2.775644 36 H 2.179271 4.270923 2.725517 1.091399 3.454681 37 H 2.166137 4.721771 4.032232 1.091955 2.717984 38 H 3.240145 2.427813 2.773721 3.809864 3.778143 39 H 3.786289 3.895483 2.135447 3.678488 4.992895 40 H 5.161701 5.120436 3.429844 5.625149 6.481636 41 H 5.642556 5.734458 3.428683 5.407922 7.057754 42 H 5.137470 2.882959 3.983097 6.455472 5.650125 43 H 4.960308 5.493467 7.227751 5.813512 3.506677 44 H 6.556721 4.483887 5.148956 7.383612 7.029209 45 H 6.373775 6.921235 8.657658 6.938118 4.870090 46 H 4.621783 5.300123 6.324941 4.680654 3.748944 47 H 8.324098 8.784999 10.496324 8.689649 6.885743 48 H 7.090467 7.592670 8.690612 7.035065 6.161618 16 17 18 19 20 16 C 0.000000 17 C 2.368493 0.000000 18 C 6.684096 6.886354 0.000000 19 C 1.385092 2.784679 8.041294 0.000000 20 C 2.755520 1.392965 8.216766 2.425291 0.000000 21 C 3.856078 4.378730 6.858447 4.635117 5.084518 22 C 6.685815 7.344773 1.372767 8.033119 8.604673 23 C 2.362322 2.383544 8.694971 1.384702 1.383852 24 C 7.971558 7.886338 1.474019 9.322874 9.251764 25 C 5.019292 4.471374 7.295694 5.718946 5.229447 26 C 9.177200 9.241750 2.513419 10.541340 10.602953 27 C 8.197707 7.696957 2.492749 9.503446 9.067855 28 C 10.384116 10.252831 3.785516 11.742740 11.628512 29 C 9.526457 8.879460 3.772863 10.817303 10.242056 30 C 10.548812 10.097979 4.284470 11.876154 11.472297 31 C 11.899205 11.324503 5.712624 13.213953 12.691085 32 H 2.755239 3.863910 4.311182 3.981846 4.831042 33 H 4.160117 4.514332 3.664136 5.495258 5.774357 34 H 2.920146 4.138103 4.818968 4.197169 5.137595 35 H 4.573343 3.869142 4.148240 5.588258 5.012093 36 H 3.372900 3.036636 5.374083 4.152298 3.871354 37 H 4.549139 4.655899 4.299348 5.507848 5.596349 38 H 4.065467 2.946065 4.992737 5.128022 4.270569 39 H 3.350696 1.081246 6.700951 3.865889 2.141341 40 H 2.152879 3.866353 8.681302 1.081735 3.410023 41 H 3.837710 2.163845 8.987616 3.400226 1.082244 42 H 3.772744 4.847580 7.128561 4.477378 5.430557 43 H 7.597471 8.379574 2.217217 8.932489 9.625031 44 H 5.913294 5.042420 8.000972 6.515976 5.714303 45 H 9.285908 9.617010 2.743910 10.650054 10.950812 46 H 7.454321 6.752824 2.687370 8.716566 8.112753 47 H 11.305566 11.275438 4.656391 12.671875 12.649170 48 H 9.875474 8.973890 4.638192 11.115051 10.306321 21 22 23 24 25 21 C 0.000000 22 C 6.900862 0.000000 23 C 5.171480 8.875973 0.000000 24 C 7.856670 2.540422 9.867385 0.000000 25 C 2.101331 7.699668 5.783646 7.993155 0.000000 26 C 8.899989 3.025949 11.162683 1.405527 9.110940 27 C 8.031824 3.783610 9.858875 1.404566 7.813590 28 C 9.943010 4.410119 12.283413 2.429740 9.941556 29 C 9.171686 4.964457 11.107042 2.429922 8.763171 30 C 10.073017 5.224080 12.265867 2.810548 9.789121 31 C 11.300733 6.627982 13.545907 4.238712 10.867629 32 H 5.001748 4.212082 4.847536 5.696664 6.107423 33 H 3.197802 3.860968 6.153371 4.697791 3.874389 34 H 2.650491 4.635141 5.129769 6.087460 4.152354 35 H 6.466107 4.913088 5.739952 4.959031 6.610440 36 H 6.226620 5.796170 4.333050 6.434729 6.692909 37 H 7.058320 4.632617 5.944628 5.363291 7.667563 38 H 3.716761 5.721102 5.172749 5.695877 3.197195 39 H 4.747224 7.349402 3.364252 7.534707 4.396148 40 H 5.147238 8.522332 2.160970 10.025370 6.463537 41 H 5.863169 9.478328 2.144575 9.928927 5.695418 42 H 1.078928 6.965943 5.244282 8.241140 3.157924 43 H 7.629984 1.078142 9.839731 2.947518 8.497561 44 H 3.144188 8.517683 6.397627 8.558124 1.079270 45 H 9.046949 2.727253 11.388355 2.165037 9.484445 46 H 7.437650 4.057567 8.972372 2.149392 7.110307 47 H 10.790297 5.064430 13.264000 3.409763 10.850255 48 H 9.500241 5.904616 11.275195 3.410079 8.866042 26 27 28 29 30 26 C 0.000000 27 C 2.414611 0.000000 28 C 1.385645 2.789809 0.000000 29 C 2.789470 1.387251 2.426831 0.000000 30 C 2.415137 2.415311 1.404371 1.402726 0.000000 31 C 3.720722 3.721829 2.454652 2.454289 1.428165 32 H 6.812173 6.166258 8.085218 7.547573 8.414562 33 H 5.781210 5.014125 6.888318 6.256675 7.100600 34 H 7.112751 6.558770 8.336856 7.868703 8.678660 35 H 6.294952 4.763949 7.243247 5.954740 7.103947 36 H 7.722618 6.427559 8.792306 7.674833 8.778587 37 H 6.517638 5.573042 7.621019 6.827448 7.763176 38 H 7.023840 5.364745 7.889233 6.449797 7.645306 39 H 8.922232 7.166143 9.827328 8.258391 9.538173 40 H 11.182939 10.314865 12.432134 11.654905 12.656205 41 H 11.306967 9.616139 12.262278 10.716034 11.999925 42 H 9.215069 8.576648 10.337108 9.771014 10.597490 43 H 2.916140 4.324185 4.251201 5.322555 5.299458 44 H 9.674158 8.230422 10.394085 9.059958 10.117560 45 H 1.082613 3.403175 2.127634 3.871951 3.388152 46 H 3.393722 1.081483 3.871278 2.142363 3.396032 47 H 2.144672 3.872533 1.082727 3.408354 2.159198 48 H 3.872326 2.146395 3.408516 1.082858 2.157470 31 32 33 34 35 31 C 0.000000 32 H 9.815911 0.000000 33 H 8.418719 3.262617 0.000000 34 H 10.040541 2.640689 1.772359 0.000000 35 H 8.347428 3.059152 4.289217 4.780216 0.000000 36 H 10.062297 2.490667 4.735930 4.559875 1.773318 37 H 9.074144 2.466346 4.860569 4.902133 1.771025 38 H 8.816136 4.055961 2.612410 3.477789 3.515177 39 H 10.696852 4.328121 4.559339 4.598907 3.577057 40 H 14.020034 4.506256 6.170528 4.678342 6.454379 41 H 13.158425 5.806357 6.625113 6.133460 5.568354 42 H 11.870553 4.962822 3.583293 2.552227 6.892943 43 H 6.632385 5.140903 4.701302 5.412661 5.966840 44 H 11.100208 7.042208 4.768895 5.203577 7.216912 45 H 4.580349 6.836978 5.968494 7.118295 6.754541 46 H 4.593959 5.616281 4.542496 6.072059 3.913195 47 H 2.678028 8.955107 7.766950 9.165508 8.259004 48 H 2.677586 8.080232 6.751693 8.398643 6.169376 36 37 38 39 40 36 H 0.000000 37 H 1.768363 0.000000 38 H 4.026939 4.839483 0.000000 39 H 3.199844 4.736556 2.459067 0.000000 40 H 4.949604 6.148196 6.104354 4.947560 0.000000 41 H 4.538154 6.300618 4.812692 2.486585 4.298197 42 H 6.479610 7.228887 4.541138 5.394399 4.775976 43 H 6.825601 5.589115 6.715520 8.407294 9.352329 44 H 7.392053 8.423634 3.726889 4.805413 7.295163 45 H 8.022631 6.726996 7.535483 9.409424 11.202236 46 H 5.612659 4.972300 4.468936 6.162691 9.582210 47 H 9.770861 8.529945 8.912710 10.878110 13.321916 48 H 7.927499 7.241583 6.543636 8.246515 12.011087 41 42 43 44 45 41 H 0.000000 42 H 6.298822 0.000000 43 H 10.518551 7.622556 0.000000 44 H 6.000254 4.171669 9.316550 0.000000 45 H 11.725645 9.240017 2.253232 10.128890 0.000000 46 H 8.612242 8.047552 4.803691 7.501992 4.298323 47 H 13.305654 11.136275 4.694511 11.309568 2.447317 48 H 10.678217 10.188261 6.342562 9.046684 4.954787 46 47 48 46 H 0.000000 47 H 4.954003 0.000000 48 H 2.470550 4.303964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2702264 0.0616390 0.0586706 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 3073.3358785148 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-12418.chk" B after Tr= 0.000012 -0.000113 0.000035 Rot= 1.000000 -0.000086 -0.000008 0.000008 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42570867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3545. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1459 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3545. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3171 593. Error on total polarization charges = 0.02053 SCF Done: E(RB3LYP) = -1795.82344250 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000028382 -0.000003850 -0.000043371 2 9 -0.000006794 0.000003255 -0.000016978 3 9 -0.000022860 -0.000005137 -0.000001437 4 8 0.000029541 0.000010182 -0.000017678 5 7 -0.000000133 -0.000026525 0.000042618 6 7 0.000011260 -0.000001670 0.000012484 7 7 0.000035345 -0.000006361 -0.000030016 8 7 0.000025444 -0.000024831 -0.000018745 9 7 -0.000035912 -0.000005967 0.000013391 10 6 -0.000007343 0.000000604 0.000043585 11 6 -0.000003225 -0.000006701 -0.000019923 12 6 -0.000002425 0.000022785 -0.000009612 13 6 -0.000020184 0.000004375 -0.000075119 14 6 0.000006353 -0.000020002 -0.000026166 15 6 0.000011688 -0.000003417 0.000061131 16 6 -0.000023143 -0.000016888 0.000056555 17 6 0.000005226 -0.000000138 0.000010863 18 6 -0.000043698 -0.000009616 -0.000019115 19 6 0.000014277 -0.000005264 0.000025706 20 6 -0.000037352 -0.000012853 0.000013321 21 6 -0.000014629 0.000011721 -0.000011531 22 6 0.000026197 0.000004995 0.000022976 23 6 0.000055030 0.000024659 -0.000034373 24 6 0.000031689 0.000002756 0.000001935 25 6 -0.000041454 0.000018920 0.000050013 26 6 0.000017521 0.000007670 -0.000006810 27 6 -0.000003036 0.000014463 -0.000047191 28 6 -0.000030588 -0.000013581 0.000019012 29 6 0.000001799 -0.000008748 0.000028798 30 6 -0.000010771 0.000008953 -0.000023086 31 6 0.000038864 0.000006416 -0.000013560 32 1 0.000006916 -0.000000137 0.000004392 33 1 0.000001387 -0.000007479 -0.000011802 34 1 0.000001887 0.000006937 0.000000901 35 1 -0.000002343 0.000005754 0.000007134 36 1 0.000003933 0.000001892 0.000000523 37 1 -0.000006536 0.000004646 0.000000316 38 1 -0.000003527 0.000006250 -0.000003336 39 1 0.000011350 0.000004771 0.000012919 40 1 -0.000003381 -0.000001100 -0.000002784 41 1 -0.000005656 0.000000372 0.000001252 42 1 -0.000003030 0.000009255 0.000005290 43 1 0.000011620 -0.000001440 -0.000008595 44 1 0.000000585 -0.000001379 0.000002720 45 1 -0.000001833 -0.000002387 0.000005414 46 1 0.000004303 -0.000002219 0.000007609 47 1 0.000008189 0.000000394 0.000001307 48 1 -0.000002166 0.000005665 -0.000010939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075119 RMS 0.000020022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039534 RMS 0.000010012 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= -1.18D-07 DEPred=-6.58D-08 R= 1.79D+00 Trust test= 1.79D+00 RLast= 8.68D-03 DXMaxT set to 3.65D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00029 0.00254 0.00302 0.00359 0.00650 Eigenvalues --- 0.00774 0.00889 0.01233 0.01484 0.01526 Eigenvalues --- 0.01638 0.01759 0.01783 0.02031 0.02050 Eigenvalues --- 0.02053 0.02110 0.02116 0.02140 0.02153 Eigenvalues --- 0.02154 0.02157 0.02163 0.02187 0.02193 Eigenvalues --- 0.02229 0.02241 0.02280 0.02284 0.02300 Eigenvalues --- 0.02362 0.02470 0.02489 0.02909 0.03452 Eigenvalues --- 0.03833 0.04719 0.04816 0.05081 0.05414 Eigenvalues --- 0.05480 0.05519 0.05643 0.05918 0.06309 Eigenvalues --- 0.07148 0.07824 0.08779 0.09478 0.13149 Eigenvalues --- 0.15192 0.15911 0.15975 0.15982 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16012 Eigenvalues --- 0.16019 0.16060 0.16153 0.16399 0.17143 Eigenvalues --- 0.17591 0.18941 0.19390 0.20849 0.22047 Eigenvalues --- 0.22479 0.22884 0.23335 0.23647 0.24009 Eigenvalues --- 0.24146 0.24589 0.24804 0.24945 0.25003 Eigenvalues --- 0.25033 0.25309 0.25621 0.25773 0.25913 Eigenvalues --- 0.26962 0.27356 0.27657 0.28679 0.30075 Eigenvalues --- 0.31131 0.31649 0.32438 0.33974 0.34587 Eigenvalues --- 0.34733 0.34776 0.34861 0.35018 0.35266 Eigenvalues --- 0.35525 0.35634 0.35672 0.35717 0.35749 Eigenvalues --- 0.35789 0.35834 0.36108 0.36133 0.36313 Eigenvalues --- 0.36745 0.39039 0.40379 0.41128 0.41496 Eigenvalues --- 0.42249 0.42736 0.44053 0.45161 0.45430 Eigenvalues --- 0.45741 0.46466 0.47007 0.47336 0.47533 Eigenvalues --- 0.47597 0.48297 0.48664 0.49962 0.51067 Eigenvalues --- 0.51665 0.53222 0.54083 0.55193 0.61492 Eigenvalues --- 0.65551 0.76339 1.31052 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.60526285D-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. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.78816 0.43114 -1.21930 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00452162 RMS(Int)= 0.00000967 Iteration 2 RMS(Cart)= 0.00001620 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 3.33147 -0.00003 0.00000 -0.00010 -0.00010 3.33137 R2 3.25376 0.00003 -0.00012 0.00009 -0.00003 3.25373 R3 2.57978 -0.00002 0.00003 -0.00004 -0.00001 2.57976 R4 2.56330 0.00002 0.00012 0.00001 0.00013 2.56343 R5 2.68064 0.00004 -0.00001 0.00007 0.00005 2.68069 R6 1.84161 0.00001 0.00001 0.00001 0.00002 1.84162 R7 2.57204 0.00002 0.00001 0.00004 0.00005 2.57208 R8 2.75847 -0.00002 0.00007 -0.00004 0.00003 2.75849 R9 2.54269 0.00001 -0.00010 0.00003 -0.00008 2.54261 R10 2.45128 -0.00000 -0.00003 0.00000 -0.00002 2.45126 R11 2.61366 -0.00003 0.00007 -0.00006 0.00001 2.61367 R12 2.50182 0.00002 -0.00004 0.00004 -0.00000 2.50181 R13 2.50574 -0.00002 0.00008 -0.00004 0.00004 2.50577 R14 2.56634 -0.00004 0.00006 -0.00007 -0.00001 2.56632 R15 2.18629 -0.00004 -0.00000 -0.00002 -0.00002 2.18627 R16 2.97170 0.00002 -0.00012 0.00006 -0.00006 2.97164 R17 2.93635 0.00001 -0.00002 0.00001 -0.00002 2.93633 R18 2.91739 0.00004 -0.00003 0.00008 0.00004 2.91743 R19 2.90846 0.00002 -0.00001 0.00003 0.00003 2.90848 R20 2.85777 0.00001 -0.00003 0.00004 0.00001 2.85778 R21 2.06221 -0.00000 0.00002 0.00000 0.00002 2.06223 R22 2.06028 -0.00000 0.00000 -0.00000 -0.00000 2.06028 R23 2.05533 -0.00000 0.00001 -0.00001 0.00001 2.05533 R24 2.63718 0.00004 -0.00004 0.00007 0.00003 2.63721 R25 2.64409 -0.00002 0.00002 -0.00005 -0.00003 2.64406 R26 2.05820 -0.00001 0.00001 -0.00002 -0.00001 2.05819 R27 2.06244 -0.00000 0.00003 -0.00001 0.00002 2.06246 R28 2.06350 -0.00001 0.00001 -0.00001 0.00000 2.06350 R29 2.61744 -0.00002 0.00008 -0.00004 0.00004 2.61748 R30 2.63232 0.00002 0.00000 0.00003 0.00003 2.63236 R31 2.04326 -0.00000 0.00000 0.00000 0.00000 2.04326 R32 2.59415 0.00001 0.00002 0.00001 0.00004 2.59419 R33 2.78549 0.00002 -0.00004 0.00006 0.00002 2.78551 R34 2.61671 0.00002 -0.00010 0.00005 -0.00005 2.61666 R35 2.04418 0.00000 -0.00001 0.00000 -0.00001 2.04417 R36 2.61510 -0.00003 0.00002 -0.00006 -0.00004 2.61506 R37 2.04515 0.00000 -0.00002 0.00000 -0.00001 2.04513 R38 2.03888 -0.00000 0.00001 0.00000 0.00001 2.03889 R39 2.03739 0.00000 -0.00002 -0.00000 -0.00002 2.03738 R40 2.65606 -0.00000 0.00004 -0.00001 0.00003 2.65609 R41 2.65425 0.00002 -0.00004 0.00004 -0.00000 2.65424 R42 2.03952 -0.00000 0.00001 0.00000 0.00001 2.03953 R43 2.61849 -0.00003 0.00000 -0.00004 -0.00003 2.61845 R44 2.04584 0.00001 0.00002 0.00001 0.00003 2.04587 R45 2.62152 -0.00001 0.00004 -0.00002 0.00002 2.62154 R46 2.04371 -0.00001 0.00001 -0.00002 -0.00001 2.04370 R47 2.65388 0.00002 -0.00003 0.00003 -0.00000 2.65387 R48 2.04606 0.00001 -0.00001 0.00002 0.00001 2.04607 R49 2.65077 -0.00001 -0.00002 -0.00002 -0.00003 2.65073 R50 2.04630 0.00001 -0.00001 0.00002 0.00001 2.04631 R51 2.69884 0.00000 0.00002 0.00000 0.00002 2.69886 A1 1.55877 0.00000 0.00001 0.00001 0.00002 1.55879 A2 1.88930 0.00000 0.00008 -0.00004 0.00004 1.88934 A3 2.10547 -0.00001 -0.00002 -0.00001 -0.00003 2.10544 A4 1.90559 -0.00000 0.00003 -0.00001 0.00002 1.90561 A5 2.27212 0.00001 -0.00001 0.00001 0.00001 2.27213 A6 1.96576 0.00001 0.00004 0.00001 0.00005 1.96582 A7 1.79789 -0.00002 0.00004 -0.00003 0.00001 1.79790 A8 1.79852 0.00001 0.00001 0.00004 0.00005 1.79858 A9 1.87114 -0.00000 0.00004 -0.00004 0.00001 1.87115 A10 1.90242 -0.00001 0.00007 -0.00009 -0.00002 1.90240 A11 1.92544 0.00001 -0.00009 0.00005 -0.00004 1.92539 A12 1.92198 0.00001 0.00002 0.00003 0.00005 1.92203 A13 1.90803 -0.00000 0.00008 -0.00004 0.00004 1.90807 A14 1.93383 0.00000 -0.00011 0.00008 -0.00003 1.93380 A15 1.94938 0.00000 -0.00004 0.00003 -0.00001 1.94937 A16 1.98228 0.00000 0.00007 -0.00002 0.00005 1.98233 A17 1.85346 0.00000 0.00011 -0.00002 0.00008 1.85354 A18 1.92233 -0.00000 0.00006 -0.00001 0.00005 1.92238 A19 1.88814 0.00000 -0.00012 0.00006 -0.00006 1.88808 A20 1.86254 -0.00000 -0.00009 -0.00003 -0.00012 1.86243 A21 1.96111 0.00001 0.00002 0.00002 0.00003 1.96114 A22 1.88643 0.00000 -0.00009 0.00005 -0.00004 1.88639 A23 1.87190 -0.00001 0.00003 -0.00004 -0.00001 1.87190 A24 1.89674 -0.00001 0.00018 -0.00012 0.00007 1.89681 A25 1.94475 0.00000 -0.00011 0.00005 -0.00006 1.94469 A26 1.90131 0.00000 -0.00003 0.00003 0.00000 1.90132 A27 2.15175 -0.00002 0.00004 -0.00008 -0.00004 2.15171 A28 2.10893 0.00001 -0.00001 0.00003 0.00002 2.10895 A29 2.02246 0.00001 -0.00003 0.00005 0.00002 2.02248 A30 1.93367 -0.00001 0.00003 -0.00006 -0.00003 1.93364 A31 1.93264 0.00000 -0.00002 0.00001 -0.00001 1.93263 A32 1.91397 -0.00000 0.00009 -0.00003 0.00006 1.91404 A33 1.89941 0.00000 -0.00006 0.00003 -0.00002 1.89938 A34 1.89509 0.00001 -0.00005 0.00005 0.00000 1.89509 A35 1.88806 0.00000 0.00000 0.00000 0.00001 1.88807 A36 1.97694 0.00000 -0.00002 0.00001 -0.00001 1.97693 A37 2.10094 0.00002 -0.00020 0.00010 -0.00010 2.10084 A38 2.20465 -0.00002 0.00023 -0.00012 0.00011 2.20476 A39 2.08500 0.00001 0.00002 0.00001 0.00003 2.08503 A40 2.03253 0.00001 -0.00006 0.00004 -0.00002 2.03251 A41 2.16566 -0.00001 0.00004 -0.00005 -0.00001 2.16565 A42 2.13602 -0.00000 0.00000 -0.00001 -0.00001 2.13601 A43 2.06429 -0.00002 0.00005 -0.00008 -0.00003 2.06426 A44 2.08284 0.00002 -0.00006 0.00009 0.00004 2.08288 A45 1.99628 0.00000 -0.00010 0.00002 -0.00008 1.99620 A46 2.08235 0.00001 -0.00005 0.00002 -0.00004 2.08232 A47 2.20455 -0.00001 0.00016 -0.00004 0.00012 2.20467 A48 2.04298 -0.00001 -0.00003 -0.00001 -0.00004 2.04294 A49 2.11297 0.00001 -0.00009 0.00006 -0.00003 2.11294 A50 2.12723 -0.00000 0.00012 -0.00005 0.00007 2.12730 A51 2.06417 -0.00001 -0.00000 -0.00003 -0.00003 2.06414 A52 2.11873 0.00001 -0.00006 0.00005 -0.00001 2.11873 A53 2.10028 -0.00000 0.00006 -0.00002 0.00004 2.10032 A54 1.92611 0.00000 -0.00003 -0.00001 -0.00004 1.92607 A55 2.14703 0.00001 0.00000 0.00006 0.00006 2.14709 A56 2.21003 -0.00001 0.00002 -0.00004 -0.00002 2.21001 A57 1.92698 -0.00002 0.00008 -0.00006 0.00002 1.92700 A58 2.10197 0.00002 -0.00013 0.00009 -0.00004 2.10193 A59 2.25423 -0.00000 0.00006 -0.00003 0.00002 2.25425 A60 2.06576 -0.00001 0.00001 -0.00005 -0.00004 2.06572 A61 2.08236 -0.00000 -0.00004 -0.00000 -0.00004 2.08232 A62 2.13507 0.00002 0.00003 0.00005 0.00008 2.13514 A63 2.12172 -0.00002 0.00014 -0.00005 0.00009 2.12181 A64 2.09381 0.00001 -0.00002 0.00000 -0.00002 2.09379 A65 2.06766 0.00001 -0.00012 0.00004 -0.00008 2.06758 A66 1.99665 0.00001 -0.00006 0.00001 -0.00005 1.99660 A67 2.12701 -0.00001 0.00009 -0.00003 0.00006 2.12706 A68 2.15953 -0.00000 -0.00003 0.00002 -0.00001 2.15952 A69 2.11244 -0.00000 0.00004 -0.00002 0.00002 2.11246 A70 2.10131 0.00000 0.00015 -0.00001 0.00014 2.10144 A71 2.06942 0.00000 -0.00018 0.00003 -0.00015 2.06927 A72 2.11190 -0.00001 0.00008 -0.00005 0.00004 2.11193 A73 2.07868 0.00000 0.00001 -0.00002 -0.00002 2.07866 A74 2.09261 0.00001 -0.00009 0.00007 -0.00002 2.09259 A75 2.09281 0.00000 0.00007 -0.00001 0.00006 2.09287 A76 2.09710 0.00000 -0.00008 0.00003 -0.00005 2.09705 A77 2.09327 -0.00000 0.00001 -0.00002 -0.00001 2.09325 A78 2.09312 0.00000 0.00002 0.00002 0.00004 2.09316 A79 2.09738 -0.00000 -0.00003 -0.00001 -0.00004 2.09735 A80 2.09268 0.00000 0.00000 -0.00000 -0.00000 2.09268 A81 2.08844 0.00000 -0.00009 0.00001 -0.00008 2.08836 A82 2.09662 -0.00000 0.00008 -0.00002 0.00006 2.09668 A83 2.09812 0.00000 0.00002 0.00001 0.00002 2.09814 A84 3.14104 0.00000 0.00002 0.00000 0.00002 3.14106 A85 3.14122 -0.00001 0.00001 -0.00001 0.00000 3.14123 D1 0.00893 0.00000 0.00002 0.00005 0.00007 0.00900 D2 3.11381 0.00000 0.00013 0.00000 0.00013 3.11394 D3 -0.00560 -0.00000 0.00012 -0.00005 0.00006 -0.00554 D4 3.13368 0.00000 0.00066 0.00005 0.00070 3.13438 D5 -2.77320 -0.00000 0.00090 -0.00064 0.00026 -2.77294 D6 -0.69315 -0.00000 0.00099 -0.00067 0.00032 -0.69283 D7 1.43390 0.00000 0.00083 -0.00060 0.00023 1.43414 D8 -3.14143 -0.00000 -0.00013 0.00008 -0.00006 -3.14149 D9 -0.00328 0.00000 0.00006 -0.00003 0.00003 -0.00325 D10 -1.00720 -0.00000 -0.00019 0.00001 -0.00018 -1.00738 D11 1.08557 -0.00001 -0.00001 -0.00009 -0.00010 1.08547 D12 3.13311 -0.00000 -0.00008 -0.00004 -0.00012 3.13299 D13 2.13865 -0.00000 -0.00042 0.00013 -0.00029 2.13836 D14 -2.05177 -0.00001 -0.00024 0.00003 -0.00021 -2.05198 D15 -0.00423 -0.00001 -0.00031 0.00008 -0.00023 -0.00446 D16 -0.00035 0.00000 -0.00005 0.00002 -0.00003 -0.00038 D17 -3.13713 0.00000 -0.00008 0.00004 -0.00004 -3.13717 D18 3.13737 0.00000 0.00016 -0.00009 0.00007 3.13744 D19 0.00058 0.00000 0.00013 -0.00007 0.00006 0.00064 D20 -0.00964 -0.00000 -0.00016 -0.00003 -0.00019 -0.00983 D21 -3.11192 -0.00000 -0.00026 0.00001 -0.00025 -3.11217 D22 0.00529 -0.00000 0.00025 -0.00001 0.00025 0.00553 D23 -3.13463 -0.00000 -0.00021 -0.00000 -0.00021 -3.13484 D24 0.00596 -0.00000 -0.00004 0.00002 -0.00002 0.00594 D25 -3.13893 0.00000 -0.00004 0.00002 -0.00001 -3.13895 D26 0.00372 -0.00000 0.00003 -0.00001 0.00002 0.00374 D27 3.14029 -0.00000 0.00005 -0.00003 0.00003 3.14032 D28 -0.00620 0.00000 0.00001 -0.00001 -0.00000 -0.00620 D29 3.13877 -0.00000 0.00001 -0.00001 -0.00001 3.13876 D30 -0.91789 -0.00000 0.00018 0.00019 0.00038 -0.91751 D31 1.26908 -0.00000 0.00028 0.00018 0.00047 1.26955 D32 -2.97258 -0.00001 0.00028 0.00012 0.00041 -2.97218 D33 -2.98531 0.00001 0.00007 0.00030 0.00037 -2.98494 D34 -0.79834 0.00001 0.00017 0.00029 0.00046 -0.79788 D35 1.24318 0.00000 0.00017 0.00023 0.00040 1.24358 D36 1.16938 0.00000 0.00014 0.00021 0.00035 1.16973 D37 -2.92683 0.00000 0.00024 0.00020 0.00044 -2.92639 D38 -0.88531 -0.00000 0.00024 0.00014 0.00038 -0.88493 D39 1.14245 0.00001 -0.00044 0.00037 -0.00007 1.14239 D40 -0.94431 0.00000 -0.00046 0.00037 -0.00009 -0.94440 D41 -3.03945 0.00000 -0.00047 0.00037 -0.00010 -3.03954 D42 -3.09262 0.00000 -0.00033 0.00029 -0.00004 -3.09267 D43 1.10380 -0.00000 -0.00035 0.00029 -0.00006 1.10373 D44 -0.99134 -0.00000 -0.00036 0.00029 -0.00007 -0.99141 D45 -0.97950 0.00000 -0.00029 0.00031 0.00002 -0.97948 D46 -3.06627 -0.00000 -0.00031 0.00031 0.00000 -3.06627 D47 1.12178 -0.00000 -0.00032 0.00031 -0.00001 1.12178 D48 -3.10230 0.00000 -0.00016 0.00015 -0.00001 -3.10231 D49 0.04982 -0.00000 -0.00027 0.00015 -0.00013 0.04970 D50 1.12742 0.00000 -0.00021 0.00019 -0.00002 1.12740 D51 -2.00365 0.00000 -0.00032 0.00019 -0.00013 -2.00378 D52 -0.99393 -0.00000 -0.00021 0.00012 -0.00009 -0.99402 D53 2.15820 -0.00000 -0.00033 0.00012 -0.00020 2.15799 D54 1.12830 0.00000 -0.00008 0.00030 0.00022 1.12852 D55 -0.98097 0.00000 -0.00002 0.00030 0.00028 -0.98069 D56 -3.06325 0.00000 -0.00007 0.00031 0.00024 -3.06301 D57 -1.09148 -0.00000 -0.00019 0.00031 0.00013 -1.09135 D58 3.08244 -0.00000 -0.00012 0.00031 0.00018 3.08263 D59 1.00015 0.00000 -0.00017 0.00032 0.00015 1.00030 D60 -3.12113 0.00000 -0.00005 0.00032 0.00027 -3.12086 D61 1.05278 0.00000 0.00001 0.00032 0.00033 1.05312 D62 -1.02950 0.00000 -0.00003 0.00033 0.00030 -1.02921 D63 1.92159 -0.00000 0.00080 -0.00031 0.00050 1.92209 D64 -1.26186 -0.00000 0.00091 -0.00036 0.00056 -1.26131 D65 -2.16025 0.00000 0.00085 -0.00029 0.00056 -2.15969 D66 0.93949 -0.00000 0.00096 -0.00034 0.00061 0.94010 D67 -0.11462 0.00000 0.00069 -0.00025 0.00044 -0.11418 D68 2.98511 -0.00000 0.00080 -0.00030 0.00050 2.98561 D69 0.00736 0.00000 -0.00010 0.00003 -0.00006 0.00730 D70 -3.13491 0.00000 -0.00014 0.00004 -0.00010 -3.13501 D71 3.13891 0.00000 0.00001 0.00003 0.00005 3.13895 D72 -0.00336 0.00000 -0.00003 0.00004 0.00001 -0.00335 D73 3.13493 -0.00000 0.00011 -0.00004 0.00007 3.13499 D74 0.00258 -0.00000 0.00011 -0.00006 0.00006 0.00264 D75 0.00312 -0.00000 0.00001 -0.00004 -0.00004 0.00308 D76 -3.12923 -0.00000 0.00001 -0.00006 -0.00005 -3.12928 D77 -3.14066 -0.00000 -0.00001 -0.00001 -0.00002 -3.14068 D78 0.00146 -0.00000 -0.00003 0.00000 -0.00003 0.00143 D79 0.00159 -0.00000 0.00004 -0.00002 0.00002 0.00161 D80 -3.13948 -0.00000 0.00002 -0.00001 0.00001 -3.13947 D81 -0.00120 0.00000 0.00002 0.00002 0.00004 -0.00115 D82 -3.14039 0.00000 -0.00001 0.00001 -0.00001 -3.14039 D83 3.13105 0.00000 0.00001 0.00004 0.00005 3.13111 D84 -0.00813 0.00000 -0.00002 0.00002 0.00001 -0.00813 D85 0.00160 0.00000 -0.00023 0.00005 -0.00018 0.00142 D86 -3.13742 -0.00000 -0.00083 -0.00006 -0.00090 -3.13831 D87 3.14138 0.00000 0.00027 0.00004 0.00031 -3.14149 D88 0.00236 -0.00000 -0.00033 -0.00007 -0.00040 0.00196 D89 -3.05098 -0.00000 -0.00804 -0.00009 -0.00813 -3.05910 D90 0.09162 -0.00000 -0.00806 -0.00008 -0.00813 0.08349 D91 0.09251 -0.00000 -0.00857 -0.00008 -0.00864 0.08387 D92 -3.04808 -0.00000 -0.00858 -0.00007 -0.00865 -3.05673 D93 -3.14144 -0.00000 0.00003 -0.00000 0.00003 -3.14141 D94 0.00059 -0.00000 -0.00001 -0.00000 -0.00002 0.00057 D95 -0.00037 -0.00000 0.00005 -0.00001 0.00004 -0.00033 D96 -3.14153 -0.00000 0.00001 -0.00002 -0.00001 -3.14154 D97 3.14127 0.00000 -0.00006 -0.00000 -0.00006 3.14121 D98 -0.00077 -0.00000 -0.00001 0.00000 -0.00001 -0.00078 D99 -0.00270 0.00000 -0.00003 0.00001 -0.00002 -0.00272 D100 3.13845 0.00000 0.00002 0.00002 0.00003 3.13848 D101 -3.13707 -0.00000 -0.00044 0.00000 -0.00043 -3.13750 D102 0.01060 -0.00000 -0.00087 -0.00000 -0.00087 0.00973 D103 0.00354 -0.00000 -0.00042 -0.00001 -0.00043 0.00311 D104 -3.13198 -0.00000 -0.00085 -0.00001 -0.00087 -3.13285 D105 3.13788 0.00000 0.00037 -0.00001 0.00036 3.13824 D106 -0.00254 -0.00000 0.00027 -0.00003 0.00023 -0.00231 D107 -0.00275 0.00000 0.00035 0.00000 0.00036 -0.00239 D108 3.14002 -0.00000 0.00025 -0.00002 0.00023 3.14025 D109 -0.00196 0.00000 0.00022 0.00001 0.00023 -0.00173 D110 -3.14044 -0.00000 -0.00007 -0.00000 -0.00007 -3.14051 D111 3.13367 0.00000 0.00064 0.00002 0.00066 3.13433 D112 -0.00481 0.00000 0.00036 0.00000 0.00036 -0.00445 D113 0.00039 -0.00000 -0.00009 -0.00000 -0.00009 0.00030 D114 -3.14016 0.00000 -0.00013 0.00001 -0.00012 -3.14029 D115 3.14080 0.00000 0.00002 0.00002 0.00004 3.14083 D116 0.00024 0.00000 -0.00003 0.00003 0.00000 0.00025 D117 -0.00048 -0.00000 0.00006 -0.00001 0.00005 -0.00042 D118 3.14144 -0.00000 -0.00006 -0.00001 -0.00007 3.14137 D119 3.13802 0.00000 0.00034 0.00000 0.00034 3.13836 D120 -0.00326 0.00000 0.00022 -0.00000 0.00022 -0.00304 D121 0.00125 0.00000 -0.00013 0.00001 -0.00012 0.00114 D122 -3.14066 0.00000 -0.00001 0.00001 0.00000 -3.14065 D123 -3.14138 -0.00000 -0.00008 -0.00000 -0.00008 -3.14146 D124 -0.00010 -0.00000 0.00004 0.00000 0.00004 -0.00007 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.029524 0.001800 NO RMS Displacement 0.004522 0.001200 NO Predicted change in Energy=-1.059240D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748116 -1.708957 2.552882 2 9 0 -3.577740 -1.139530 1.753630 3 9 0 -7.062884 -1.201574 -1.387286 4 8 0 -0.921617 0.295959 -1.310128 5 7 0 -2.137756 2.081010 0.705353 6 7 0 1.560948 -1.013118 0.217878 7 7 0 -1.825557 2.806218 -0.403325 8 7 0 -3.448731 3.837891 0.772769 9 7 0 8.712440 0.920972 -1.612658 10 6 0 -1.588309 -0.203184 -0.161786 11 6 0 -0.888405 -1.555313 0.231548 12 6 0 -1.447602 0.827242 0.992700 13 6 0 -3.075209 -0.471056 -0.479294 14 6 0 -0.810625 -2.523840 -0.962078 15 6 0 0.482388 -1.371360 0.843151 16 6 0 -3.991746 -0.923634 0.470808 17 6 0 -3.578902 -0.278118 -1.770327 18 6 0 2.667006 -0.968610 1.047096 19 6 0 -5.326917 -1.176380 0.202528 20 6 0 -4.912425 -0.517127 -2.094352 21 6 0 -3.107084 2.715111 1.389948 22 6 0 2.411878 -1.314377 2.350896 23 6 0 -5.759936 -0.962559 -1.095200 24 6 0 3.971664 -0.569731 0.488955 25 6 0 -2.641070 3.845707 -0.318969 26 6 0 5.144240 -0.602157 1.263270 27 6 0 4.062749 -0.143458 -0.846258 28 6 0 6.364155 -0.220128 0.728647 29 6 0 5.278788 0.240530 -1.392420 30 6 0 6.440748 0.205684 -0.607419 31 6 0 7.695657 0.600743 -1.163129 32 1 0 -1.515975 -2.010902 0.999338 33 1 0 -0.389729 1.048483 1.136261 34 1 0 -1.856602 0.439776 1.923044 35 1 0 -0.174761 -2.118531 -1.747984 36 1 0 -1.804068 -2.710125 -1.373829 37 1 0 -0.393241 -3.478179 -0.634363 38 1 0 -1.093809 1.253236 -1.371038 39 1 0 -2.899251 0.060929 -2.539885 40 1 0 -5.995804 -1.524785 0.977992 41 1 0 -5.284776 -0.363529 -3.098842 42 1 0 -3.520830 2.335490 2.311254 43 1 0 3.089134 -1.358303 3.188611 44 1 0 -2.647542 4.626864 -1.063673 45 1 0 5.111513 -0.933156 2.293539 46 1 0 3.167095 -0.115718 -1.451755 47 1 0 7.258722 -0.251656 1.337798 48 1 0 5.333263 0.568066 -2.423120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435773 0.000000 3 F 8.763223 4.692060 0.000000 4 O 4.661603 4.301422 6.321687 0.000000 5 N 5.109351 3.680261 6.277849 2.954246 0.000000 6 N 2.568488 5.364759 8.773970 3.195562 4.846822 7 N 5.979110 4.826130 6.667846 2.817942 1.361089 8 N 7.179822 5.074786 6.566898 4.823904 2.193132 9 N 9.364759 12.908373 15.919072 9.659049 11.155520 10 C 3.885312 2.916059 5.698211 1.418560 2.504270 11 C 2.844362 3.118034 6.392961 2.409373 3.874044 12 C 3.699682 2.997449 6.427428 2.421145 1.459731 13 C 5.034312 2.384395 4.154474 2.432398 2.965679 14 C 3.930477 4.116833 6.404681 2.843365 5.074077 15 C 1.762885 4.167417 7.869867 3.063951 4.336243 16 C 5.236225 1.365153 3.600230 3.752976 3.538386 17 C 6.281761 3.627713 3.624586 2.757265 3.710982 18 C 2.549047 6.286912 10.032509 4.475919 5.701115 19 C 6.535581 2.338138 2.354087 4.884934 4.586302 20 C 7.420173 4.120162 2.364928 4.147609 4.720959 21 C 5.982254 3.900261 6.221077 4.233080 1.345492 22 C 1.721800 6.021863 10.186160 5.206580 5.910638 23 C 7.498023 3.592928 1.356509 5.003938 5.062163 24 C 3.993606 7.675779 11.210743 5.284914 6.663203 25 C 7.112552 5.479563 6.794761 4.066894 2.101598 26 C 4.713174 8.752266 12.505944 6.650084 7.780625 27 C 4.999173 8.131953 11.188925 5.025154 6.767719 28 C 6.089692 10.036791 13.628125 7.583233 8.807853 29 C 6.316082 9.499489 12.425642 6.201199 7.924213 30 C 6.786708 10.380475 13.599141 7.396375 8.878679 31 C 8.210468 11.773934 14.869873 8.623915 10.118223 32 H 2.762386 2.362017 6.092552 3.317907 4.149312 33 H 3.302269 3.915605 7.480779 2.614196 2.075426 34 H 3.434866 2.342056 6.384175 3.368721 2.062879 35 H 4.417793 4.979961 6.958244 2.565010 5.244842 36 H 4.789054 3.923478 5.470928 3.133579 5.233481 37 H 3.819866 4.616581 7.087592 3.870395 5.978525 38 H 5.250183 4.653901 6.454163 0.974546 2.467071 39 H 6.509382 4.509514 4.500915 2.340636 3.897714 40 H 6.927818 2.568476 2.614893 5.856448 5.287782 41 H 8.375437 5.202175 2.606417 4.761468 5.509211 42 H 5.885561 3.519936 6.223838 4.902040 2.134612 43 H 2.451015 6.823067 11.136735 6.249909 6.731703 44 H 8.046900 6.484888 7.319198 4.668650 3.141768 45 H 4.439410 8.708457 12.721496 7.134129 8.009959 46 H 4.942366 7.537604 10.287648 4.111824 6.133529 47 H 6.781456 10.880724 14.609477 8.615645 9.702325 48 H 7.139258 9.988348 12.564594 6.358955 8.239689 6 7 8 9 10 6 N 0.000000 7 N 5.142144 0.000000 8 N 6.995505 2.254383 0.000000 9 N 7.631212 10.773394 12.731566 0.000000 10 C 3.273830 3.028387 4.545861 10.462991 0.000000 11 C 2.508684 4.506025 5.994567 10.085103 1.572523 12 C 3.610907 2.451139 3.621725 10.489191 1.553839 13 C 4.719517 3.508265 4.502689 11.923546 1.543839 14 C 3.049416 5.454522 7.102177 10.147845 2.575015 15 C 1.297149 4.932795 6.526481 8.889293 2.581147 16 C 5.559172 4.400940 4.801892 13.005373 2.587611 17 C 5.559788 3.802110 4.840023 12.350699 2.560367 18 C 1.383093 6.044515 7.783312 6.869650 4.489429 19 C 6.889817 5.337383 5.384763 14.310742 3.880338 20 C 6.891805 4.840759 5.415623 13.709016 3.857865 21 C 6.088018 2.206001 1.325997 12.326222 3.637444 22 C 2.316162 6.520805 7.961350 7.771977 4.852816 23 C 7.437881 5.491967 5.645821 14.603600 4.341703 24 C 2.466095 6.767641 8.635389 5.395733 5.609913 25 C 6.446189 1.323902 1.358039 11.795334 4.186470 26 C 3.755225 7.935529 9.684718 4.829382 6.893271 27 C 2.854418 6.600676 8.654174 4.831149 5.692673 28 C 4.894948 8.804063 10.618955 3.506887 8.002178 29 C 4.241111 7.617925 9.684970 3.507345 6.990591 30 C 5.096963 8.668115 10.625424 2.585097 8.051802 31 C 6.492025 9.802803 11.765382 1.156922 9.372354 32 H 3.327718 5.026723 6.164030 10.956226 2.149717 33 H 2.983081 2.742546 4.155769 9.509064 2.165223 34 H 4.086336 3.318585 3.924945 11.155151 2.198157 35 H 2.845916 5.365295 7.249279 9.393574 2.860541 36 H 4.091051 5.601104 7.084442 11.128291 2.792911 37 H 3.259094 6.449693 8.052386 10.159873 3.518111 38 H 3.835199 1.970704 4.101465 9.814851 1.956523 39 H 5.352776 3.640648 5.053816 11.680359 2.728311 40 H 7.612101 6.169002 5.940370 15.133594 4.740437 41 H 7.634562 5.411035 6.001031 14.134382 4.723969 42 H 6.435827 3.234884 2.151590 12.924815 4.036760 43 H 3.358535 7.375597 8.693699 7.737497 5.868384 44 H 7.152844 2.103919 2.153347 11.961782 5.026405 45 H 4.113547 8.329402 9.917329 5.626974 7.172802 46 H 2.484493 5.879072 8.021763 5.643711 4.928036 47 H 5.856506 9.741982 11.475766 3.491926 8.973352 48 H 4.868816 7.767728 9.900953 3.492883 7.322337 11 12 13 14 15 11 C 0.000000 12 C 2.562933 0.000000 13 C 2.542247 2.549795 0.000000 14 C 1.539103 3.931495 3.094406 0.000000 15 C 1.512273 2.929348 3.900757 2.501788 0.000000 16 C 3.176002 3.132189 1.395550 3.838405 4.511870 17 C 3.588524 3.660408 1.399178 3.655118 4.951719 18 C 3.694629 4.489770 5.962421 4.306906 2.230774 19 C 4.454753 4.437112 2.456125 4.854776 5.847772 20 C 4.762392 4.831379 2.446609 4.704647 6.201826 21 C 4.949843 2.544746 3.694149 6.184849 5.466493 22 C 3.929575 4.618097 6.231316 4.777356 2.449383 23 C 5.083644 5.114582 2.797976 5.191435 6.549117 24 C 4.965672 5.619051 7.113766 5.366035 3.597653 25 C 5.704903 3.500853 4.341500 6.658472 6.190663 26 C 6.194010 6.750464 8.403158 6.641194 4.743526 27 C 5.260126 5.889652 7.154889 5.424888 4.144977 28 C 7.391174 7.886080 9.519648 7.722895 5.994467 29 C 6.625450 7.160821 8.433827 6.701335 5.531855 30 C 7.584290 8.072966 9.540851 7.756191 6.331924 31 C 8.959901 9.396706 10.845642 9.064231 7.742454 32 H 1.091287 2.838976 2.643613 2.146573 2.104011 33 H 2.801239 1.090253 3.482933 4.164334 2.588850 34 H 2.789076 1.087636 2.843562 4.266265 3.149168 35 H 2.178313 4.220078 3.568802 1.089149 2.775624 36 H 2.179281 4.270890 2.725697 1.091408 3.454732 37 H 2.166195 4.721828 4.032342 1.091956 2.718172 38 H 3.240127 2.427736 2.773868 3.809691 3.778298 39 H 3.786368 3.895341 2.135417 3.678704 4.993182 40 H 5.161748 5.120391 3.429855 5.625662 6.481412 41 H 5.642688 5.734332 3.428670 5.408394 7.057990 42 H 5.137430 2.882996 3.982767 6.455463 5.649940 43 H 4.960227 5.493688 7.227715 5.813331 3.506634 44 H 6.556788 4.483933 5.149096 7.383573 7.029306 45 H 6.374787 6.914707 8.655898 6.942697 4.870775 46 H 4.620932 5.306596 6.327583 4.675584 3.748450 47 H 8.324601 8.779703 10.494765 8.692906 6.886008 48 H 7.089792 7.597047 8.692562 7.031492 6.161240 16 17 18 19 20 16 C 0.000000 17 C 2.368506 0.000000 18 C 6.683794 6.886655 0.000000 19 C 1.385113 2.784706 8.041098 0.000000 20 C 2.755530 1.392983 8.217074 2.425299 0.000000 21 C 3.855892 4.378284 6.857657 4.634794 5.083990 22 C 6.685343 7.344914 1.372786 8.032651 8.604723 23 C 2.362286 2.383519 8.694988 1.384675 1.383831 24 C 7.971290 7.886725 1.474028 9.322750 9.252204 25 C 5.019431 4.471231 7.295166 5.719011 5.229279 26 C 9.175924 9.241262 2.513505 10.540400 10.602706 27 C 8.198672 7.698498 2.492742 9.504352 9.069240 28 C 10.382971 10.252445 3.785571 11.741907 11.628362 29 C 9.527313 8.880906 3.772885 10.818155 10.243416 30 C 10.548689 10.098505 4.284567 11.876196 11.472923 31 C 11.899112 11.325050 5.712731 13.214031 12.691751 32 H 2.755165 3.863839 4.311146 3.981785 4.830958 33 H 4.160120 4.514306 3.663364 5.495243 5.774321 34 H 2.920054 4.137956 4.818077 4.197049 5.137430 35 H 4.573859 3.869857 4.148545 5.588994 5.012976 36 H 3.373450 3.036758 5.374407 4.153040 3.871727 37 H 4.549322 4.656096 4.300041 5.508159 5.596643 38 H 4.065612 2.946212 4.992764 5.128192 4.270738 39 H 3.350699 1.081248 6.701462 3.865918 2.141382 40 H 2.152875 3.866375 8.680921 1.081731 3.410042 41 H 3.837714 2.163852 8.988090 3.400227 1.082237 42 H 3.772385 4.847022 7.127726 4.476818 5.429855 43 H 7.596989 8.379772 2.217238 8.931948 9.625083 44 H 5.913505 5.042385 8.000568 6.516130 5.714249 45 H 9.283952 9.615997 2.744175 10.648582 10.950160 46 H 7.456405 6.755467 2.687334 8.718365 8.114968 47 H 11.303815 11.274539 4.656435 12.670527 12.648594 48 H 9.877032 8.976015 4.638178 11.116499 10.308242 21 22 23 24 25 21 C 0.000000 22 C 6.900663 0.000000 23 C 5.170961 8.875692 0.000000 24 C 7.855613 2.540522 9.867517 0.000000 25 C 2.101384 7.699801 5.783535 7.992314 0.000000 26 C 8.894080 3.025886 11.162138 1.405543 9.104835 27 C 8.036078 3.783943 9.859921 1.404564 7.818738 28 C 9.937672 4.410166 12.282964 2.429751 9.935925 29 C 9.175401 4.964808 11.108069 2.429952 8.767768 30 C 10.072130 5.224366 12.266189 2.810637 9.788380 31 C 11.299910 6.628302 13.546273 4.238811 10.866937 32 H 5.001940 4.211875 4.847404 5.696634 6.107671 33 H 3.197816 3.861017 6.153279 4.696740 3.874364 34 H 2.650480 4.634656 5.129557 6.086411 4.152394 35 H 6.466006 4.913063 5.740782 4.959387 6.610363 36 H 6.226515 5.796197 4.333648 6.435086 6.692700 37 H 7.058301 4.632765 5.944924 5.364076 7.667562 38 H 3.716638 5.721475 5.172869 5.695770 3.197151 39 H 4.746732 7.349783 3.364247 7.535322 4.395870 40 H 5.146953 8.521635 2.160986 10.025054 6.463632 41 H 5.862559 9.478515 2.144573 9.929576 5.695133 42 H 1.078935 6.965639 5.243534 8.240057 3.157975 43 H 7.630269 1.078133 9.839395 2.947686 8.498240 44 H 3.144239 8.517944 6.397627 8.557403 1.079274 45 H 9.037238 2.727022 11.387398 2.165146 9.474454 46 H 7.446757 4.057991 8.974193 2.149375 7.121157 47 H 10.782132 5.064349 13.263118 3.409759 10.841547 48 H 9.507300 5.905024 11.276757 3.410090 8.874704 26 27 28 29 30 26 C 0.000000 27 C 2.414568 0.000000 28 C 1.385627 2.789744 0.000000 29 C 2.789428 1.387260 2.426757 0.000000 30 C 2.415164 2.415330 1.404369 1.402708 0.000000 31 C 3.720768 3.721863 2.454698 2.454299 1.428175 32 H 6.812686 6.165690 8.085580 7.547069 8.414532 33 H 5.776292 5.017536 6.884074 6.259321 7.099728 34 H 7.108637 6.561091 8.333241 7.870565 8.677791 35 H 6.297524 4.761357 7.245347 5.952545 7.104071 36 H 7.725077 6.425392 8.794337 7.672911 8.778742 37 H 6.521980 5.569660 7.624638 6.824614 7.763696 38 H 7.021062 5.368076 7.886743 6.452598 7.645261 39 H 8.921963 7.167956 9.827156 8.260101 9.538918 40 H 11.181825 10.315545 12.431127 11.655541 12.656061 41 H 11.307048 9.617630 12.262456 10.717540 12.000796 42 H 9.209315 8.580544 10.331929 9.774422 10.596591 43 H 2.915846 4.324806 4.251192 5.323222 5.299926 44 H 9.667947 8.235973 10.388284 9.065027 10.116917 45 H 1.082628 3.403212 2.127535 3.871925 3.388122 46 H 3.393683 1.081477 3.871208 2.142355 3.396028 47 H 2.144630 3.872473 1.082732 3.408295 2.159192 48 H 3.872289 2.146384 3.408464 1.082863 2.157456 31 32 33 34 35 31 C 0.000000 32 H 9.815861 0.000000 33 H 8.417906 3.262977 0.000000 34 H 10.039723 2.641038 1.772363 0.000000 35 H 8.347454 3.059120 4.288947 4.780164 0.000000 36 H 10.062357 2.490750 4.735826 4.560045 1.773307 37 H 9.074551 2.466255 4.860637 4.902257 1.771024 38 H 8.816104 4.056046 2.612318 3.477722 3.515047 39 H 10.697613 4.328052 4.559278 4.598737 3.577709 40 H 14.019929 4.506178 6.170482 4.678207 6.455078 41 H 13.159349 5.806271 6.625056 6.133271 5.569300 42 H 11.869721 4.963032 3.583405 2.552272 6.892887 43 H 6.632916 5.140606 4.701834 5.412491 5.966651 44 H 11.099609 7.042471 4.768883 5.203631 7.216875 45 H 4.580306 6.838135 5.960692 7.111740 6.758973 46 H 4.593963 5.615222 4.550185 6.077448 3.907302 47 H 2.678085 8.955713 7.760784 9.160225 8.262199 48 H 2.677602 8.079378 6.756673 8.402366 6.165382 36 37 38 39 40 36 H 0.000000 37 H 1.768375 0.000000 38 H 4.026501 4.839398 0.000000 39 H 3.199664 4.736705 2.459151 0.000000 40 H 4.950429 6.148508 6.104499 4.947585 0.000000 41 H 4.538447 6.300937 4.812842 2.486630 4.298215 42 H 6.479609 7.228915 4.541033 5.393842 4.775438 43 H 6.825446 5.588913 6.716216 8.407773 9.351506 44 H 7.391823 8.423651 3.726919 4.805239 7.295344 45 H 8.026984 6.734395 7.530966 9.408641 11.200589 46 H 5.607983 4.964903 4.476142 6.165694 9.583729 47 H 9.774004 8.535362 8.908830 10.877433 13.320390 48 H 7.923954 7.236339 6.548556 8.248946 12.012300 41 42 43 44 45 41 H 0.000000 42 H 6.298043 0.000000 43 H 10.518746 7.622696 0.000000 44 H 6.000078 4.171709 9.317382 0.000000 45 H 11.725403 9.230477 2.252093 10.118678 0.000000 46 H 8.614431 8.055867 4.804487 7.513501 4.298394 47 H 13.305474 11.128328 4.694213 11.300491 2.447118 48 H 10.680226 10.194755 6.343386 9.056224 4.954766 46 47 48 46 H 0.000000 47 H 4.953937 0.000000 48 H 2.470505 4.303934 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2702308 0.0616387 0.0586735 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 3073.3311482125 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.04D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-12418.chk" B after Tr= 0.000004 -0.000227 0.000096 Rot= 1.000000 -0.000167 -0.000016 0.000019 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= 42548268. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2148. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 1645 998. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2148. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2738 1912. Error on total polarization charges = 0.02053 SCF Done: E(RB3LYP) = -1795.82344266 A.U. after 11 cycles NFock= 11 Conv=0.26D-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 -0.000024057 -0.000002420 -0.000019555 2 9 -0.000001901 0.000003214 -0.000017758 3 9 0.000014903 -0.000000262 0.000006231 4 8 0.000031686 0.000008069 -0.000011398 5 7 0.000026506 -0.000047694 0.000011750 6 7 0.000011605 0.000004920 -0.000005915 7 7 0.000044244 -0.000017918 -0.000026150 8 7 0.000008035 -0.000017887 -0.000003194 9 7 -0.000010828 0.000000912 0.000003024 10 6 -0.000012534 0.000024430 0.000019768 11 6 -0.000002241 -0.000026373 -0.000012108 12 6 -0.000008508 0.000025251 0.000004475 13 6 -0.000016028 0.000000094 -0.000048479 14 6 0.000006041 -0.000013025 -0.000029443 15 6 0.000009743 -0.000008095 0.000053177 16 6 -0.000035865 -0.000017161 0.000045515 17 6 -0.000002953 -0.000003579 0.000001428 18 6 -0.000053216 -0.000016840 -0.000014891 19 6 0.000049737 -0.000003530 0.000041679 20 6 -0.000010289 -0.000004520 0.000014555 21 6 -0.000033554 0.000045627 -0.000017565 22 6 0.000032460 0.000007356 0.000013480 23 6 -0.000012369 0.000016735 -0.000053792 24 6 0.000032469 0.000008069 0.000008533 25 6 -0.000046303 0.000004552 0.000068731 26 6 0.000013475 -0.000001249 0.000006794 27 6 0.000001729 0.000016908 -0.000054119 28 6 -0.000007627 -0.000011149 0.000027650 29 6 -0.000005752 -0.000005157 0.000014086 30 6 -0.000010912 0.000008412 -0.000023026 31 6 0.000004349 -0.000003505 0.000002448 32 1 0.000002072 0.000011181 -0.000002775 33 1 0.000001486 -0.000012829 -0.000014425 34 1 0.000003053 0.000009318 0.000001600 35 1 -0.000001107 0.000005162 0.000003581 36 1 0.000007643 0.000001951 0.000003880 37 1 -0.000006983 0.000007526 0.000004826 38 1 -0.000005954 -0.000003431 -0.000000236 39 1 0.000007969 0.000003571 0.000011108 40 1 -0.000008345 -0.000001204 -0.000004619 41 1 -0.000008740 -0.000000096 -0.000001423 42 1 0.000001955 0.000010221 0.000000284 43 1 0.000005848 -0.000004050 -0.000007796 44 1 0.000003481 -0.000006154 0.000003693 45 1 -0.000001037 0.000002476 -0.000003669 46 1 0.000004645 -0.000002514 0.000008329 47 1 0.000004762 0.000000034 -0.000000241 48 1 -0.000002791 0.000004656 -0.000008050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068731 RMS 0.000019352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040300 RMS 0.000010445 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.54D-07 DEPred=-1.06D-07 R= 1.46D+00 Trust test= 1.46D+00 RLast= 1.71D-02 DXMaxT set to 3.65D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00008 0.00252 0.00273 0.00374 0.00643 Eigenvalues --- 0.00745 0.00890 0.01239 0.01484 0.01527 Eigenvalues --- 0.01623 0.01760 0.01782 0.02031 0.02050 Eigenvalues --- 0.02070 0.02110 0.02116 0.02141 0.02150 Eigenvalues --- 0.02154 0.02157 0.02163 0.02187 0.02194 Eigenvalues --- 0.02229 0.02242 0.02281 0.02285 0.02303 Eigenvalues --- 0.02365 0.02470 0.02486 0.02908 0.03519 Eigenvalues --- 0.03809 0.04727 0.04824 0.05132 0.05421 Eigenvalues --- 0.05501 0.05578 0.05662 0.05972 0.06340 Eigenvalues --- 0.07176 0.07883 0.08811 0.09486 0.13148 Eigenvalues --- 0.15127 0.15852 0.15981 0.15983 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16011 Eigenvalues --- 0.16021 0.16109 0.16169 0.16370 0.17155 Eigenvalues --- 0.17593 0.19007 0.19493 0.21183 0.22039 Eigenvalues --- 0.22494 0.22877 0.23356 0.23670 0.23999 Eigenvalues --- 0.24217 0.24590 0.24778 0.24926 0.25004 Eigenvalues --- 0.25054 0.25282 0.25739 0.25806 0.26110 Eigenvalues --- 0.26937 0.27230 0.27585 0.28674 0.30138 Eigenvalues --- 0.31181 0.31978 0.32213 0.34040 0.34584 Eigenvalues --- 0.34731 0.34795 0.34876 0.35019 0.35278 Eigenvalues --- 0.35489 0.35633 0.35665 0.35710 0.35784 Eigenvalues --- 0.35803 0.35869 0.35998 0.36139 0.36303 Eigenvalues --- 0.36726 0.39037 0.40947 0.41461 0.41634 Eigenvalues --- 0.42387 0.42753 0.44163 0.45148 0.45648 Eigenvalues --- 0.45724 0.46459 0.47030 0.47332 0.47506 Eigenvalues --- 0.47656 0.48470 0.48686 0.50002 0.51042 Eigenvalues --- 0.51343 0.53147 0.54249 0.55253 0.61650 Eigenvalues --- 0.65340 0.82232 1.32230 Eigenvalue 1 is 7.74D-05 Eigenvector: D92 D91 D90 D89 D102 1 -0.50934 -0.50768 -0.47929 -0.47764 -0.05290 D86 D104 D4 D111 D66 1 -0.05257 -0.05126 0.04286 0.03899 0.03514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.95639883D-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. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.72569 1.03728 -1.76298 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00736601 RMS(Int)= 0.00002585 Iteration 2 RMS(Cart)= 0.00004327 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33137 -0.00002 -0.00019 0.00007 -0.00012 3.33125 R2 3.25373 0.00003 -0.00006 0.00005 -0.00002 3.25372 R3 2.57976 -0.00002 -0.00002 0.00000 -0.00002 2.57975 R4 2.56343 -0.00002 0.00028 -0.00014 0.00013 2.56356 R5 2.68069 0.00002 0.00010 -0.00004 0.00006 2.68075 R6 1.84162 -0.00000 0.00003 -0.00001 0.00002 1.84164 R7 2.57208 -0.00000 0.00010 -0.00003 0.00006 2.57215 R8 2.75849 -0.00003 0.00005 -0.00006 -0.00001 2.75848 R9 2.54261 0.00004 -0.00016 0.00010 -0.00006 2.54255 R10 2.45126 0.00000 -0.00004 -0.00001 -0.00005 2.45121 R11 2.61367 -0.00002 0.00001 -0.00001 0.00000 2.61367 R12 2.50181 0.00003 -0.00001 0.00003 0.00001 2.50182 R13 2.50577 -0.00004 0.00008 -0.00007 0.00001 2.50578 R14 2.56632 -0.00003 -0.00002 -0.00002 -0.00004 2.56628 R15 2.18627 -0.00001 -0.00004 0.00001 -0.00003 2.18624 R16 2.97164 0.00002 -0.00013 0.00010 -0.00003 2.97160 R17 2.93633 0.00001 -0.00003 0.00002 -0.00001 2.93632 R18 2.91743 0.00003 0.00008 0.00002 0.00009 2.91753 R19 2.90848 0.00001 0.00005 0.00000 0.00005 2.90853 R20 2.85778 0.00001 0.00001 0.00001 0.00002 2.85780 R21 2.06223 -0.00001 0.00005 -0.00003 0.00002 2.06226 R22 2.06028 -0.00000 -0.00000 -0.00000 -0.00000 2.06028 R23 2.05533 -0.00000 0.00001 -0.00001 0.00000 2.05534 R24 2.63721 0.00003 0.00005 0.00000 0.00005 2.63726 R25 2.64406 -0.00001 -0.00005 0.00001 -0.00004 2.64402 R26 2.05819 -0.00000 -0.00001 -0.00000 -0.00001 2.05818 R27 2.06246 -0.00001 0.00004 -0.00002 0.00001 2.06247 R28 2.06350 -0.00001 0.00001 -0.00001 -0.00000 2.06349 R29 2.61748 -0.00003 0.00009 -0.00006 0.00003 2.61751 R30 2.63236 0.00000 0.00006 -0.00002 0.00004 2.63240 R31 2.04326 -0.00000 0.00001 -0.00000 0.00000 2.04327 R32 2.59419 0.00000 0.00007 -0.00002 0.00005 2.59424 R33 2.78551 0.00003 0.00001 0.00005 0.00006 2.78557 R34 2.61666 0.00004 -0.00011 0.00008 -0.00003 2.61662 R35 2.04417 0.00000 -0.00002 0.00001 -0.00001 2.04417 R36 2.61506 -0.00002 -0.00007 0.00002 -0.00006 2.61500 R37 2.04513 0.00000 -0.00003 0.00002 -0.00001 2.04512 R38 2.03889 -0.00001 0.00003 -0.00002 0.00001 2.03891 R39 2.03738 -0.00000 -0.00003 -0.00000 -0.00003 2.03735 R40 2.65609 0.00000 0.00004 0.00000 0.00005 2.65614 R41 2.65424 0.00003 -0.00003 0.00005 0.00002 2.65426 R42 2.03953 -0.00000 0.00002 -0.00001 0.00001 2.03954 R43 2.61845 -0.00002 -0.00006 -0.00000 -0.00006 2.61840 R44 2.04587 -0.00000 0.00006 -0.00002 0.00004 2.04591 R45 2.62154 -0.00002 0.00004 -0.00003 0.00001 2.62155 R46 2.04370 -0.00001 -0.00001 -0.00001 -0.00003 2.04367 R47 2.65387 0.00002 -0.00002 0.00003 0.00001 2.65389 R48 2.04607 0.00000 0.00002 -0.00000 0.00001 2.04608 R49 2.65073 0.00000 -0.00006 0.00001 -0.00005 2.65068 R50 2.04631 0.00001 0.00002 0.00000 0.00002 2.04633 R51 2.69886 -0.00001 0.00005 -0.00003 0.00002 2.69888 A1 1.55879 -0.00001 0.00004 -0.00002 0.00001 1.55880 A2 1.88934 -0.00000 0.00012 -0.00005 0.00007 1.88941 A3 2.10544 -0.00001 -0.00009 0.00002 -0.00007 2.10537 A4 1.90561 -0.00001 0.00004 -0.00002 0.00003 1.90564 A5 2.27213 0.00002 0.00005 -0.00001 0.00004 2.27217 A6 1.96582 -0.00000 0.00009 -0.00001 0.00008 1.96590 A7 1.79790 -0.00003 0.00002 -0.00004 -0.00002 1.79788 A8 1.79858 -0.00001 0.00010 -0.00003 0.00006 1.79864 A9 1.87115 -0.00000 0.00000 0.00000 0.00000 1.87115 A10 1.90240 -0.00000 -0.00003 -0.00001 -0.00004 1.90236 A11 1.92539 0.00001 -0.00011 0.00008 -0.00004 1.92535 A12 1.92203 0.00000 0.00011 -0.00006 0.00005 1.92209 A13 1.90807 -0.00001 0.00010 -0.00006 0.00004 1.90811 A14 1.93380 0.00001 -0.00006 0.00005 -0.00001 1.93378 A15 1.94937 0.00001 -0.00005 0.00005 -0.00000 1.94937 A16 1.98233 -0.00000 0.00009 -0.00004 0.00005 1.98238 A17 1.85354 -0.00001 0.00019 -0.00011 0.00008 1.85362 A18 1.92238 -0.00001 0.00009 -0.00005 0.00004 1.92242 A19 1.88808 0.00000 -0.00013 0.00009 -0.00004 1.88804 A20 1.86243 0.00000 -0.00021 0.00007 -0.00014 1.86228 A21 1.96114 0.00000 0.00006 -0.00002 0.00004 1.96118 A22 1.88639 0.00001 -0.00010 0.00007 -0.00003 1.88636 A23 1.87190 -0.00001 0.00001 -0.00002 -0.00000 1.87189 A24 1.89681 -0.00002 0.00014 -0.00011 0.00003 1.89684 A25 1.94469 0.00001 -0.00011 0.00006 -0.00005 1.94464 A26 1.90132 0.00000 -0.00001 0.00003 0.00002 1.90134 A27 2.15171 -0.00002 -0.00005 -0.00000 -0.00005 2.15166 A28 2.10895 0.00001 0.00003 -0.00000 0.00003 2.10898 A29 2.02248 0.00001 0.00002 0.00001 0.00003 2.02251 A30 1.93364 -0.00001 -0.00006 -0.00000 -0.00006 1.93358 A31 1.93263 0.00000 -0.00003 0.00001 -0.00001 1.93262 A32 1.91404 -0.00001 0.00013 -0.00008 0.00005 1.91409 A33 1.89938 0.00000 -0.00005 0.00004 -0.00001 1.89937 A34 1.89509 0.00001 -0.00001 0.00003 0.00003 1.89512 A35 1.88807 0.00000 0.00001 -0.00001 0.00001 1.88808 A36 1.97693 0.00001 -0.00002 0.00001 -0.00001 1.97692 A37 2.10084 0.00003 -0.00020 0.00010 -0.00010 2.10074 A38 2.20476 -0.00004 0.00022 -0.00011 0.00011 2.20487 A39 2.08503 0.00000 0.00006 -0.00002 0.00004 2.08506 A40 2.03251 0.00001 -0.00004 0.00003 -0.00001 2.03249 A41 2.16565 -0.00001 -0.00001 -0.00001 -0.00002 2.16563 A42 2.13601 -0.00000 -0.00001 0.00000 -0.00001 2.13600 A43 2.06426 -0.00001 -0.00005 -0.00003 -0.00008 2.06418 A44 2.08288 0.00001 0.00007 0.00002 0.00009 2.08297 A45 1.99620 0.00001 -0.00014 0.00003 -0.00011 1.99608 A46 2.08232 0.00001 -0.00007 0.00003 -0.00005 2.08227 A47 2.20467 -0.00002 0.00021 -0.00005 0.00016 2.20483 A48 2.04294 -0.00000 -0.00009 0.00004 -0.00005 2.04289 A49 2.11294 0.00001 -0.00008 0.00006 -0.00002 2.11292 A50 2.12730 -0.00001 0.00016 -0.00010 0.00007 2.12737 A51 2.06414 -0.00000 -0.00006 0.00002 -0.00004 2.06410 A52 2.11873 0.00001 -0.00002 0.00004 0.00002 2.11874 A53 2.10032 -0.00001 0.00008 -0.00006 0.00002 2.10034 A54 1.92607 0.00001 -0.00007 0.00003 -0.00004 1.92603 A55 2.14709 0.00000 0.00011 -0.00003 0.00008 2.14717 A56 2.21001 -0.00002 -0.00005 0.00000 -0.00004 2.20997 A57 1.92700 -0.00001 0.00003 -0.00000 0.00003 1.92703 A58 2.10193 0.00001 -0.00005 -0.00001 -0.00006 2.10187 A59 2.25425 -0.00000 0.00003 0.00001 0.00003 2.25429 A60 2.06572 -0.00001 -0.00007 0.00002 -0.00005 2.06567 A61 2.08232 0.00000 -0.00008 0.00004 -0.00004 2.08228 A62 2.13514 0.00001 0.00015 -0.00006 0.00009 2.13524 A63 2.12181 -0.00002 0.00016 -0.00003 0.00013 2.12194 A64 2.09379 0.00000 -0.00002 -0.00001 -0.00004 2.09376 A65 2.06758 0.00001 -0.00014 0.00004 -0.00010 2.06749 A66 1.99660 0.00003 -0.00009 0.00006 -0.00003 1.99657 A67 2.12706 -0.00002 0.00012 -0.00008 0.00004 2.12711 A68 2.15952 -0.00001 -0.00003 0.00002 -0.00001 2.15951 A69 2.11246 -0.00001 0.00004 -0.00001 0.00002 2.11248 A70 2.10144 0.00000 0.00022 0.00000 0.00022 2.10166 A71 2.06927 0.00000 -0.00025 0.00001 -0.00024 2.06903 A72 2.11193 -0.00001 0.00006 -0.00002 0.00004 2.11197 A73 2.07866 0.00000 -0.00001 -0.00003 -0.00005 2.07862 A74 2.09259 0.00001 -0.00005 0.00005 0.00001 2.09260 A75 2.09287 -0.00001 0.00012 -0.00004 0.00008 2.09295 A76 2.09705 0.00001 -0.00009 0.00003 -0.00006 2.09700 A77 2.09325 0.00000 -0.00003 0.00001 -0.00002 2.09323 A78 2.09316 -0.00000 0.00008 -0.00003 0.00005 2.09321 A79 2.09735 -0.00000 -0.00007 0.00002 -0.00005 2.09729 A80 2.09268 0.00000 -0.00001 0.00001 0.00000 2.09268 A81 2.08836 0.00001 -0.00016 0.00006 -0.00010 2.08827 A82 2.09668 -0.00001 0.00011 -0.00005 0.00006 2.09674 A83 2.09814 -0.00000 0.00004 -0.00001 0.00004 2.09818 A84 3.14106 0.00000 0.00005 -0.00001 0.00004 3.14110 A85 3.14123 -0.00000 0.00009 -0.00012 -0.00003 3.14120 D1 0.00900 0.00000 -0.00002 0.00014 0.00012 0.00913 D2 3.11394 -0.00000 0.00020 0.00002 0.00021 3.11415 D3 -0.00554 -0.00000 0.00023 -0.00013 0.00010 -0.00544 D4 3.13438 0.00000 0.00117 0.00000 0.00117 3.13556 D5 -2.77294 -0.00000 0.00093 -0.00053 0.00040 -2.77254 D6 -0.69283 -0.00001 0.00104 -0.00060 0.00044 -0.69239 D7 1.43414 0.00000 0.00088 -0.00050 0.00038 1.43451 D8 -3.14149 -0.00000 -0.00023 0.00009 -0.00014 3.14156 D9 -0.00325 -0.00000 0.00018 -0.00018 0.00001 -0.00325 D10 -1.00738 0.00000 -0.00053 0.00013 -0.00040 -1.00778 D11 1.08547 -0.00001 -0.00039 0.00002 -0.00037 1.08510 D12 3.13299 -0.00000 -0.00044 0.00008 -0.00036 3.13263 D13 2.13836 0.00000 -0.00104 0.00046 -0.00058 2.13778 D14 -2.05198 -0.00001 -0.00089 0.00035 -0.00054 -2.05252 D15 -0.00446 -0.00001 -0.00095 0.00041 -0.00054 -0.00499 D16 -0.00038 0.00000 -0.00024 0.00025 0.00001 -0.00037 D17 -3.13717 0.00000 -0.00008 0.00008 -0.00000 -3.13718 D18 3.13744 0.00000 0.00022 -0.00005 0.00017 3.13761 D19 0.00064 0.00000 0.00038 -0.00022 0.00016 0.00080 D20 -0.00983 -0.00000 -0.00020 -0.00011 -0.00031 -0.01014 D21 -3.11217 -0.00000 -0.00042 0.00002 -0.00040 -3.11257 D22 0.00553 -0.00000 0.00039 0.00000 0.00039 0.00593 D23 -3.13484 0.00000 -0.00038 0.00006 -0.00032 -3.13516 D24 0.00594 -0.00000 -0.00007 0.00005 -0.00002 0.00592 D25 -3.13895 0.00000 -0.00010 0.00010 0.00001 -3.13894 D26 0.00374 -0.00000 0.00018 -0.00020 -0.00002 0.00372 D27 3.14032 -0.00000 0.00002 -0.00003 -0.00001 3.14031 D28 -0.00620 0.00000 -0.00006 0.00009 0.00003 -0.00617 D29 3.13876 0.00000 -0.00004 0.00004 0.00000 3.13876 D30 -0.91751 0.00000 0.00053 0.00002 0.00054 -0.91697 D31 1.26955 -0.00001 0.00068 -0.00004 0.00064 1.27018 D32 -2.97218 -0.00001 0.00059 -0.00005 0.00054 -2.97163 D33 -2.98494 0.00001 0.00050 0.00005 0.00056 -2.98439 D34 -0.79788 0.00000 0.00066 -0.00000 0.00065 -0.79723 D35 1.24358 0.00000 0.00057 -0.00001 0.00056 1.24414 D36 1.16973 0.00000 0.00044 0.00008 0.00052 1.17025 D37 -2.92639 -0.00000 0.00060 0.00002 0.00061 -2.92578 D38 -0.88493 -0.00000 0.00051 0.00001 0.00052 -0.88441 D39 1.14239 0.00001 -0.00025 0.00023 -0.00002 1.14236 D40 -0.94440 0.00000 -0.00026 0.00023 -0.00002 -0.94442 D41 -3.03954 0.00001 -0.00027 0.00024 -0.00004 -3.03958 D42 -3.09267 0.00000 -0.00020 0.00019 -0.00001 -3.09268 D43 1.10373 -0.00000 -0.00021 0.00020 -0.00001 1.10372 D44 -0.99141 -0.00000 -0.00023 0.00020 -0.00002 -0.99143 D45 -0.97948 -0.00000 -0.00005 0.00011 0.00006 -0.97942 D46 -3.06627 -0.00001 -0.00006 0.00012 0.00006 -3.06621 D47 1.12178 -0.00000 -0.00007 0.00012 0.00005 1.12182 D48 -3.10231 -0.00000 -0.00008 0.00007 -0.00001 -3.10232 D49 0.04970 -0.00000 -0.00028 0.00011 -0.00017 0.04953 D50 1.12740 0.00000 -0.00007 0.00006 -0.00001 1.12739 D51 -2.00378 0.00000 -0.00027 0.00010 -0.00017 -2.00395 D52 -0.99402 0.00000 -0.00023 0.00014 -0.00009 -0.99411 D53 2.15799 0.00000 -0.00044 0.00019 -0.00025 2.15774 D54 1.12852 0.00000 0.00039 -0.00002 0.00037 1.12889 D55 -0.98069 -0.00000 0.00052 -0.00008 0.00044 -0.98025 D56 -3.06301 0.00000 0.00043 -0.00003 0.00040 -3.06261 D57 -1.09135 0.00000 0.00024 0.00003 0.00027 -1.09108 D58 3.08263 0.00000 0.00037 -0.00003 0.00034 3.08296 D59 1.00030 0.00000 0.00028 0.00002 0.00030 1.00061 D60 -3.12086 -0.00000 0.00052 -0.00007 0.00045 -3.12041 D61 1.05312 -0.00000 0.00064 -0.00013 0.00051 1.05363 D62 -1.02921 0.00000 0.00056 -0.00008 0.00048 -1.02873 D63 1.92209 -0.00000 0.00099 -0.00031 0.00068 1.92276 D64 -1.26131 -0.00000 0.00123 -0.00046 0.00078 -1.26053 D65 -2.15969 -0.00000 0.00106 -0.00032 0.00075 -2.15895 D66 0.94010 -0.00000 0.00130 -0.00046 0.00085 0.94095 D67 -0.11418 0.00000 0.00084 -0.00020 0.00064 -0.11355 D68 2.98561 0.00000 0.00108 -0.00034 0.00074 2.98635 D69 0.00730 0.00000 -0.00011 0.00004 -0.00007 0.00722 D70 -3.13501 0.00000 -0.00019 0.00007 -0.00012 -3.13512 D71 3.13895 0.00000 0.00009 -0.00001 0.00008 3.13903 D72 -0.00335 0.00000 0.00001 0.00003 0.00004 -0.00332 D73 3.13499 -0.00000 0.00013 -0.00005 0.00008 3.13507 D74 0.00264 -0.00000 0.00011 -0.00005 0.00005 0.00269 D75 0.00308 -0.00000 -0.00006 -0.00001 -0.00007 0.00301 D76 -3.12928 -0.00000 -0.00009 -0.00001 -0.00010 -3.12938 D77 -3.14068 -0.00000 -0.00004 0.00001 -0.00004 -3.14071 D78 0.00143 0.00000 -0.00006 0.00002 -0.00003 0.00140 D79 0.00161 -0.00000 0.00004 -0.00003 0.00001 0.00162 D80 -3.13947 -0.00000 0.00002 -0.00001 0.00001 -3.13946 D81 -0.00115 -0.00000 0.00007 -0.00001 0.00006 -0.00110 D82 -3.14039 0.00000 -0.00002 0.00001 -0.00000 -3.14039 D83 3.13111 0.00000 0.00010 -0.00001 0.00009 3.13119 D84 -0.00813 0.00000 0.00001 0.00002 0.00003 -0.00810 D85 0.00142 0.00000 -0.00039 0.00010 -0.00029 0.00113 D86 -3.13831 -0.00000 -0.00144 -0.00005 -0.00149 -3.13980 D87 -3.14149 -0.00000 0.00044 0.00004 0.00048 -3.14101 D88 0.00196 -0.00000 -0.00061 -0.00011 -0.00072 0.00124 D89 -3.05910 -0.00000 -0.01308 -0.00009 -0.01317 -3.07228 D90 0.08349 -0.00001 -0.01308 -0.00012 -0.01320 0.07028 D91 0.08387 -0.00000 -0.01395 -0.00003 -0.01397 0.06989 D92 -3.05673 -0.00000 -0.01395 -0.00006 -0.01400 -3.07073 D93 -3.14141 -0.00000 0.00006 -0.00003 0.00003 -3.14138 D94 0.00057 0.00000 -0.00003 0.00001 -0.00002 0.00055 D95 -0.00033 -0.00000 0.00008 -0.00005 0.00003 -0.00030 D96 -3.14154 -0.00000 -0.00001 -0.00001 -0.00002 -3.14156 D97 3.14121 0.00000 -0.00012 0.00005 -0.00006 3.14114 D98 -0.00078 0.00000 -0.00003 0.00001 -0.00001 -0.00079 D99 -0.00272 0.00000 -0.00003 0.00002 -0.00000 -0.00272 D100 3.13848 -0.00000 0.00006 -0.00001 0.00005 3.13853 D101 -3.13750 -0.00000 -0.00069 -0.00003 -0.00072 -3.13821 D102 0.00973 -0.00000 -0.00139 -0.00006 -0.00145 0.00828 D103 0.00311 -0.00000 -0.00069 0.00000 -0.00069 0.00243 D104 -3.13285 -0.00000 -0.00139 -0.00003 -0.00142 -3.13427 D105 3.13824 0.00000 0.00058 0.00002 0.00061 3.13884 D106 -0.00231 -0.00000 0.00037 0.00001 0.00038 -0.00193 D107 -0.00239 0.00000 0.00058 -0.00001 0.00058 -0.00181 D108 3.14025 -0.00000 0.00037 -0.00002 0.00035 3.14060 D109 -0.00173 0.00000 0.00037 -0.00000 0.00036 -0.00137 D110 -3.14051 -0.00000 -0.00011 0.00000 -0.00011 -3.14062 D111 3.13433 0.00000 0.00105 0.00003 0.00108 3.13541 D112 -0.00445 0.00000 0.00058 0.00004 0.00061 -0.00383 D113 0.00030 -0.00000 -0.00015 0.00001 -0.00014 0.00016 D114 -3.14029 -0.00000 -0.00021 0.00000 -0.00020 -3.14049 D115 3.14083 0.00000 0.00006 0.00002 0.00009 3.14092 D116 0.00025 0.00000 0.00001 0.00002 0.00002 0.00027 D117 -0.00042 0.00000 0.00008 0.00001 0.00009 -0.00034 D118 3.14137 0.00000 -0.00012 0.00002 -0.00010 3.14127 D119 3.13836 0.00000 0.00056 -0.00000 0.00056 3.13891 D120 -0.00304 0.00000 0.00036 0.00001 0.00037 -0.00267 D121 0.00114 -0.00000 -0.00019 -0.00001 -0.00020 0.00094 D122 -3.14065 -0.00000 0.00001 -0.00002 -0.00001 -3.14066 D123 -3.14146 -0.00000 -0.00013 -0.00000 -0.00014 3.14159 D124 -0.00007 -0.00000 0.00006 -0.00001 0.00005 -0.00001 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.048403 0.001800 NO RMS Displacement 0.007367 0.001200 NO Predicted change in Energy=-1.784632D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747875 -1.713903 2.550267 2 9 0 -3.577070 -1.141193 1.753025 3 9 0 -7.063846 -1.198543 -1.386170 4 8 0 -0.921995 0.296893 -1.310507 5 7 0 -2.136769 2.080217 0.707315 6 7 0 1.560798 -1.013311 0.216811 7 7 0 -1.824523 2.806642 -0.400595 8 7 0 -3.447564 3.837091 0.776689 9 7 0 8.712432 0.921534 -1.612019 10 6 0 -1.588274 -0.203276 -0.162329 11 6 0 -0.888521 -1.555959 0.229289 12 6 0 -1.446791 0.825996 0.993081 13 6 0 -3.075437 -0.470423 -0.479457 14 6 0 -0.810856 -2.523003 -0.965581 15 6 0 0.482262 -1.372999 0.841242 16 6 0 -3.991631 -0.923762 0.470654 17 6 0 -3.579726 -0.275825 -1.769986 18 6 0 2.666742 -0.969807 1.046236 19 6 0 -5.327041 -1.175754 0.202778 20 6 0 -4.913512 -0.514057 -2.093593 21 6 0 -3.106003 2.713604 1.392640 22 6 0 2.411530 -1.318388 2.349298 23 6 0 -5.760589 -0.960322 -1.094488 24 6 0 3.971398 -0.569871 0.488769 25 6 0 -2.639949 3.846111 -0.315047 26 6 0 5.141387 -0.588241 1.267491 27 6 0 4.065153 -0.156820 -0.850422 28 6 0 6.361328 -0.206147 0.733055 29 6 0 5.281279 0.227219 -1.396364 30 6 0 6.440673 0.205977 -0.607144 31 6 0 7.695645 0.601167 -1.162640 32 1 0 -1.516084 -2.012522 0.996522 33 1 0 -0.388809 1.046871 1.136388 34 1 0 -1.855476 0.437685 1.923213 35 1 0 -0.174648 -2.116890 -1.750783 36 1 0 -1.804285 -2.708304 -1.377828 37 1 0 -0.393961 -3.477957 -0.639044 38 1 0 -1.093650 1.254351 -1.370206 39 1 0 -2.900307 0.063944 -2.539434 40 1 0 -5.995631 -1.524792 0.978209 41 1 0 -5.286361 -0.359180 -3.097695 42 1 0 -3.519805 2.333043 2.313542 43 1 0 3.088845 -1.364827 3.186809 44 1 0 -2.646416 4.628124 -1.058859 45 1 0 5.106710 -0.907542 2.301401 46 1 0 3.171509 -0.139630 -1.459245 47 1 0 7.253814 -0.226686 1.345731 48 1 0 5.337755 0.544280 -2.430238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434945 0.000000 3 F 8.762655 4.692062 0.000000 4 O 4.662332 4.301481 6.321739 0.000000 5 N 5.110087 3.680415 6.277661 2.954238 0.000000 6 N 2.568402 5.364140 8.774300 3.195872 4.845876 7 N 5.979979 4.826479 6.668086 2.818038 1.361123 8 N 7.180586 5.074772 6.566054 4.823680 2.193080 9 N 9.365059 12.907759 15.919695 9.659362 11.154686 10 C 3.885584 2.916090 5.698265 1.418594 2.504290 11 C 2.844236 3.118029 6.393129 2.409388 3.874069 12 C 3.700335 2.997572 6.427356 2.421131 1.459727 13 C 5.034202 2.384438 4.154479 2.432433 2.965685 14 C 3.930073 4.117300 6.405543 2.843086 5.074077 15 C 1.762819 4.166924 7.869914 3.064392 4.336123 16 C 5.235650 1.365143 3.600250 3.753025 3.538419 17 C 6.281782 3.627737 3.624613 2.757292 3.710805 18 C 2.549086 6.286025 10.032610 4.476360 5.700108 19 C 6.534899 2.338131 2.354096 4.884992 4.586255 20 C 7.419997 4.120175 2.364933 4.147658 4.720767 21 C 5.982917 3.900159 6.220225 4.232893 1.345461 22 C 1.721792 6.020819 10.185815 5.207273 5.910469 23 C 7.497481 3.592882 1.356579 5.003923 5.061960 24 C 3.993706 7.674902 11.211032 5.285259 6.661864 25 C 7.113447 5.479810 6.794608 4.066848 2.101617 26 C 4.713340 8.749457 12.505283 6.647867 7.772132 27 C 4.999353 8.133296 11.190480 5.028835 6.774564 28 C 6.089864 10.034262 13.627592 7.581292 8.800329 29 C 6.316296 9.500608 12.427189 6.204259 7.930101 30 C 6.786983 10.379809 13.599691 7.396747 8.877674 31 C 8.210770 11.773319 14.870491 8.624278 10.117347 32 H 2.762030 2.362028 6.092409 3.317939 4.149627 33 H 3.303480 3.915721 7.480728 2.614201 2.075397 34 H 3.435108 2.342158 6.384072 3.368702 2.062873 35 H 4.417293 4.980476 6.959695 2.564902 5.244795 36 H 4.788767 3.924391 5.471967 3.132759 5.233383 37 H 3.819343 4.616779 7.088109 3.870294 5.978575 38 H 5.250891 4.654093 6.454470 0.974554 2.467032 39 H 6.509610 4.509498 4.500995 2.340565 3.897399 40 H 6.926904 2.568448 2.614921 5.856495 5.287748 41 H 8.375366 5.202183 2.606397 4.761529 5.508964 42 H 5.886163 3.519627 6.222556 4.901862 2.134637 43 H 2.450955 6.822036 11.136289 6.250920 6.732256 44 H 8.047876 6.485200 7.319212 4.668673 3.141805 45 H 4.439774 8.704214 12.720271 7.130345 7.995987 46 H 4.942522 7.540897 10.290244 4.119399 6.148131 47 H 6.781590 10.877052 14.608326 8.612409 9.690843 48 H 7.139455 9.990727 12.566910 6.363919 8.250567 6 7 8 9 10 6 N 0.000000 7 N 5.141365 0.000000 8 N 6.994537 2.254348 0.000000 9 N 7.631128 10.772586 12.730746 0.000000 10 C 3.273616 3.028563 4.545688 10.462856 0.000000 11 C 2.508742 4.506123 5.994442 10.084973 1.572505 12 C 3.609881 2.451116 3.621686 10.488350 1.553831 13 C 4.719554 3.508584 4.502339 11.923678 1.543888 14 C 3.049912 5.454526 7.102009 10.147696 2.575020 15 C 1.297124 4.932831 6.526311 8.889268 2.581187 16 C 5.558950 4.401289 4.801603 13.005225 2.587642 17 C 5.560237 3.802311 4.839328 12.351347 2.560411 18 C 1.383095 6.043704 7.782266 6.869779 4.489250 19 C 6.889768 5.337711 5.384275 14.310797 3.880385 20 C 6.892308 4.840985 5.414795 13.709821 3.857923 21 C 6.086994 2.206023 1.326002 12.325377 3.637254 22 C 2.316099 6.520884 7.961221 7.772429 4.852853 23 C 7.438079 5.492187 5.645047 14.604026 4.341687 24 C 2.466088 6.766425 8.633956 5.395832 5.609659 25 C 6.445396 1.323908 1.358017 11.794569 4.186511 26 C 3.755693 7.926642 9.674427 4.829427 6.890641 27 C 2.853832 6.608536 8.662548 4.831157 5.695338 28 C 4.895213 8.796035 10.609620 3.506954 7.999869 29 C 4.240663 7.624789 9.692576 3.507334 6.992777 30 C 5.096935 8.667156 10.624369 2.585089 8.051667 31 C 6.491978 9.801961 11.764494 1.156906 9.372242 32 H 3.327698 5.027068 6.164164 10.956081 2.149772 33 H 2.981768 2.742332 4.155802 9.507999 2.165236 34 H 4.085110 3.318583 3.924948 11.154042 2.198116 35 H 2.846241 5.365284 7.249137 9.393161 2.860672 36 H 4.091413 5.600895 7.084102 11.127979 2.792716 37 H 3.260069 6.449771 8.052249 10.160147 3.518121 38 H 3.834972 1.970769 4.101294 9.814708 1.956603 39 H 5.353394 3.640650 5.052999 11.681236 2.728271 40 H 7.611896 6.169324 5.939953 15.133437 4.740466 41 H 7.635275 5.411201 6.000060 14.135546 4.724037 42 H 6.434819 3.234936 2.151579 12.924009 4.036541 43 H 3.358479 7.376436 8.694439 7.738277 5.868677 44 H 7.152186 2.103952 2.153325 11.961113 5.026515 45 H 4.114632 8.314922 9.900095 5.626865 7.168596 46 H 2.483319 5.895897 8.039020 5.643690 4.933719 47 H 5.856933 9.729694 11.461133 3.492028 8.969800 48 H 4.868097 7.780486 9.915080 3.492886 7.326127 11 12 13 14 15 11 C 0.000000 12 C 2.562959 0.000000 13 C 2.542304 2.549816 0.000000 14 C 1.539129 3.931484 3.094790 0.000000 15 C 1.512285 2.929144 3.900783 2.501853 0.000000 16 C 3.176039 3.132219 1.395578 3.838968 4.511637 17 C 3.588652 3.660322 1.399157 3.655614 4.951974 18 C 3.694709 4.488751 5.962361 4.307379 2.230816 19 C 4.454853 4.437107 2.456146 4.855519 5.847609 20 C 4.762551 4.831299 2.446601 4.705322 6.202048 21 C 4.949725 2.544738 3.693739 6.184736 5.466261 22 C 3.929531 4.617829 6.231188 4.777373 2.449345 23 C 5.083720 5.114463 2.797911 5.192152 6.549086 24 C 4.965733 5.617788 7.113735 5.366545 3.597683 25 C 5.704924 3.500845 4.341560 6.658407 6.190664 26 C 6.194686 6.743846 8.401304 6.645232 4.743942 27 C 5.259492 5.894571 7.157094 5.421028 4.144627 28 C 7.391623 7.880334 9.518013 7.726151 5.994721 29 C 6.624870 7.164838 8.435765 6.698015 5.531559 30 C 7.584268 8.072003 9.540973 7.756319 6.331955 31 C 8.959831 9.395841 10.845795 9.064206 7.742466 32 H 1.091299 2.839366 2.643514 2.146575 2.103922 33 H 2.801297 1.090251 3.482973 4.164180 2.588754 34 H 2.789086 1.087637 2.843552 4.266384 3.148692 35 H 2.178289 4.219920 3.569552 1.089142 2.775518 36 H 2.179300 4.270866 2.725987 1.091415 3.454795 37 H 2.166257 4.721896 4.032498 1.091954 2.718429 38 H 3.240109 2.427617 2.774123 3.809474 3.778488 39 H 3.786449 3.895137 2.135351 3.679010 4.993550 40 H 5.161824 5.120388 3.429871 5.626423 6.481118 41 H 5.642880 5.734230 3.428663 5.409083 7.058332 42 H 5.137325 2.883088 3.982177 6.455404 5.649687 43 H 4.960131 5.494010 7.227713 5.813035 3.506569 44 H 6.556859 4.483941 5.149266 7.383535 7.029401 45 H 6.376275 6.904001 8.652848 6.949854 4.871780 46 H 4.619630 5.317427 6.331962 4.667269 3.747732 47 H 8.325324 8.771147 10.492099 8.697938 6.886397 48 H 7.088766 7.604508 8.695802 7.025586 6.160711 16 17 18 19 20 16 C 0.000000 17 C 2.368534 0.000000 18 C 6.683364 6.887022 0.000000 19 C 1.385126 2.784741 8.040796 0.000000 20 C 2.755555 1.393004 8.217450 2.425318 0.000000 21 C 3.855493 4.377591 6.856537 4.634207 5.083178 22 C 6.684722 7.345106 1.372812 8.032021 8.604793 23 C 2.362248 2.383485 8.694981 1.384657 1.383801 24 C 7.970910 7.887199 1.474058 9.322545 9.252747 25 C 5.019567 4.471060 7.294322 5.719067 5.229089 26 C 9.173852 9.240221 2.513646 10.538822 10.602046 27 C 8.200318 7.700905 2.492753 9.505828 9.071357 28 C 10.381118 10.251567 3.785661 11.740498 11.627844 29 C 9.528766 8.883133 3.772926 10.819521 10.245456 30 C 10.548504 10.099145 4.284704 11.876205 11.473687 31 C 11.898970 11.325722 5.712877 13.214090 12.692566 32 H 2.755045 3.863716 4.311120 3.981658 4.830809 33 H 4.160159 4.514253 3.662173 5.495254 5.774270 34 H 2.920038 4.137855 4.816698 4.197003 5.137326 35 H 4.574680 3.870975 4.148809 5.590106 5.014321 36 H 3.374308 3.036928 5.374806 4.154134 3.872251 37 H 4.549569 4.656370 4.301033 5.508546 5.597031 38 H 4.065862 2.946495 4.992657 5.128477 4.271053 39 H 3.350698 1.081251 6.702067 3.865956 2.141460 40 H 2.152873 3.866405 8.680400 1.081727 3.410063 41 H 3.837732 2.163877 8.988708 3.400231 1.082232 42 H 3.771689 4.846131 7.126588 4.475833 5.428741 43 H 7.596393 8.380070 2.217265 8.931255 9.625184 44 H 5.913751 5.042368 7.999869 6.516323 5.714229 45 H 9.280717 9.614022 2.744587 10.646093 10.948773 46 H 7.459890 6.759754 2.687271 8.721308 8.118506 47 H 11.300961 11.272785 4.656517 12.668266 12.647345 48 H 9.879665 8.979419 4.638173 11.118865 10.311250 21 22 23 24 25 21 C 0.000000 22 C 6.900385 0.000000 23 C 5.170141 8.875325 0.000000 24 C 7.854158 2.540676 9.867660 0.000000 25 C 2.101422 7.699884 5.783400 7.991053 0.000000 26 C 8.884666 3.025813 11.161114 1.405568 9.094895 27 C 8.043392 3.784431 9.861561 1.404576 7.827419 28 C 9.929268 4.410242 12.282083 2.429761 9.926848 29 C 9.181893 4.965314 11.109646 2.429993 8.775619 30 C 10.071065 5.224771 12.266562 2.810745 9.787421 31 C 11.299003 6.628747 13.546702 4.238927 10.866121 32 H 5.002101 4.211648 4.847192 5.696623 6.107935 33 H 3.197938 3.861023 6.153182 4.695175 3.874279 34 H 2.650496 4.633862 5.129410 6.084838 4.152417 35 H 6.465882 4.912900 5.742048 4.959693 6.610327 36 H 6.226319 5.796243 4.334520 6.435495 6.692398 37 H 7.058211 4.633002 5.945302 5.365192 7.667555 38 H 3.716491 5.721886 5.173114 5.695462 3.197127 39 H 4.745968 7.350248 3.364254 7.536050 4.395505 40 H 5.146426 8.520730 2.161005 10.024624 6.463722 41 H 5.861661 9.478783 2.144553 9.930418 5.694830 42 H 1.078943 6.965268 5.242331 8.238618 3.158006 43 H 7.630779 1.078117 9.838984 2.947927 8.499174 44 H 3.144273 8.518177 6.397661 8.556270 1.079278 45 H 9.021485 2.726735 11.385650 2.165316 9.457999 46 H 7.461994 4.058576 8.977135 2.149346 7.139213 47 H 10.769091 5.064255 13.261507 3.409753 10.827392 48 H 9.519318 5.905615 11.279242 3.410112 8.889313 26 27 28 29 30 26 C 0.000000 27 C 2.414532 0.000000 28 C 1.385595 2.789669 0.000000 29 C 2.789385 1.387263 2.426672 0.000000 30 C 2.415198 2.415347 1.404377 1.402681 0.000000 31 C 3.720816 3.721894 2.454755 2.454308 1.428183 32 H 6.813510 6.164823 8.086163 7.546290 8.414480 33 H 5.768349 5.023352 6.877288 6.263909 7.098509 34 H 7.102013 6.565085 8.327477 7.873828 8.676548 35 H 6.301347 4.756936 7.248405 5.948748 7.103949 36 H 7.728826 6.421724 8.797378 7.669606 8.778743 37 H 6.528814 5.564021 7.630290 6.819839 7.764316 38 H 7.016287 5.373531 7.882479 6.457198 7.645089 39 H 8.921147 7.170714 9.826496 8.262664 9.539802 40 H 11.180071 10.316715 12.429536 11.656622 12.655851 41 H 11.306867 9.619875 12.262411 10.719767 12.001899 42 H 9.200238 8.587298 10.323867 9.780439 10.595563 43 H 2.915441 4.325702 4.251188 5.324176 5.300590 44 H 9.657756 8.245259 10.378853 9.073600 10.116058 45 H 1.082647 3.403295 2.127377 3.871902 3.388070 46 H 3.393636 1.081463 3.871118 2.142350 3.396021 47 H 2.144572 3.872406 1.082739 3.408226 2.159193 48 H 3.872256 2.146363 3.408411 1.082873 2.157441 31 32 33 34 35 31 C 0.000000 32 H 9.815769 0.000000 33 H 8.416804 3.263464 0.000000 34 H 10.038583 2.641488 1.772375 0.000000 35 H 8.347171 3.059090 4.288473 4.780093 0.000000 36 H 10.062186 2.490926 4.735630 4.560344 1.773297 37 H 9.074973 2.466118 4.860684 4.902391 1.771035 38 H 8.815977 4.056145 2.612061 3.477633 3.514921 39 H 10.698522 4.327906 4.559104 4.598540 3.578718 40 H 14.019771 4.506058 6.170488 4.678165 6.456146 41 H 13.160516 5.806129 6.624986 6.133146 5.570756 42 H 11.868849 4.963203 3.583723 2.552397 6.892802 43 H 6.633661 5.140257 4.702616 5.412212 5.966222 44 H 11.098891 7.042756 4.768781 5.203663 7.216897 45 H 4.580216 6.839963 5.947917 7.101035 6.765757 46 H 4.593971 5.613559 4.562999 6.086452 3.897604 47 H 2.678149 8.956688 7.750836 9.151723 8.267002 48 H 2.677627 8.078059 6.765128 8.408714 6.158740 36 37 38 39 40 36 H 0.000000 37 H 1.768384 0.000000 38 H 4.025878 4.839308 0.000000 39 H 3.199367 4.736910 2.459303 0.000000 40 H 4.951665 6.148908 6.104760 4.947618 0.000000 41 H 4.538852 6.301374 4.813161 2.486753 4.298222 42 H 6.479537 7.228858 4.540904 5.392955 4.774486 43 H 6.825215 5.588596 6.717123 8.408400 9.350465 44 H 7.391488 8.423677 3.726978 4.805028 7.295564 45 H 8.033762 6.746157 7.523227 9.406901 11.197937 46 H 5.600289 4.952750 4.488061 6.170510 9.586256 47 H 9.778822 8.543919 8.902244 10.875897 13.317955 48 H 7.918056 7.227678 6.556740 8.252776 12.014333 41 42 43 44 45 41 H 0.000000 42 H 6.296846 0.000000 43 H 10.519049 7.623064 0.000000 44 H 5.999946 4.171725 9.318496 0.000000 45 H 11.724626 9.215112 2.250519 10.101777 0.000000 46 H 8.617904 8.069803 4.805597 7.532598 4.298506 47 H 13.304795 11.115743 4.693815 11.285645 2.446819 48 H 10.683331 10.205856 6.344565 9.072235 4.954753 46 47 48 46 H 0.000000 47 H 4.953856 0.000000 48 H 2.470462 4.303907 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2702322 0.0616371 0.0586792 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 3073.3229442357 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.06D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-12418.chk" B after Tr= -0.000001 -0.000361 0.000147 Rot= 1.000000 -0.000267 -0.000026 0.000032 Ang= -0.03 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42548268. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1907. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 1645 997. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1907. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3168 590. Error on total polarization charges = 0.02054 SCF Done: E(RB3LYP) = -1795.82344293 A.U. after 11 cycles NFock= 11 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 -0.000012484 0.000001874 0.000008582 2 9 0.000005453 0.000003035 -0.000018729 3 9 0.000051683 0.000004577 0.000013284 4 8 0.000030699 0.000003813 -0.000004859 5 7 0.000055489 -0.000059168 -0.000020930 6 7 0.000017531 0.000016292 -0.000033909 7 7 0.000038905 -0.000025837 -0.000013996 8 7 -0.000011573 0.000001127 0.000016838 9 7 0.000025192 0.000009269 -0.000011858 10 6 -0.000021070 0.000043602 -0.000008151 11 6 -0.000001008 -0.000042619 -0.000003102 12 6 -0.000014607 0.000019984 0.000022052 13 6 -0.000004019 -0.000002441 -0.000008453 14 6 0.000003668 0.000001396 -0.000024888 15 6 -0.000000660 -0.000016786 0.000041821 16 6 -0.000042727 -0.000015385 0.000027336 17 6 -0.000007461 -0.000007110 -0.000006121 18 6 -0.000056535 -0.000021385 -0.000007705 19 6 0.000081556 -0.000000698 0.000051152 20 6 0.000020755 0.000006330 0.000011846 21 6 -0.000049929 0.000064393 -0.000023757 22 6 0.000038513 0.000006677 -0.000000921 23 6 -0.000083664 0.000005111 -0.000064213 24 6 0.000026352 0.000013516 0.000013350 25 6 -0.000042437 -0.000011539 0.000070647 26 6 0.000002652 -0.000012834 0.000023303 27 6 0.000006229 0.000012844 -0.000044368 28 6 0.000025931 -0.000004124 0.000028400 29 6 -0.000013051 0.000001589 -0.000010803 30 6 -0.000008823 0.000004566 -0.000014881 31 6 -0.000041355 -0.000013323 0.000022709 32 1 -0.000005221 0.000021381 -0.000011492 33 1 0.000001084 -0.000017000 -0.000013836 34 1 0.000003976 0.000009563 0.000003365 35 1 0.000000549 0.000002959 -0.000002525 36 1 0.000009702 0.000001965 0.000006639 37 1 -0.000005459 0.000009156 0.000008797 38 1 -0.000009684 -0.000014511 0.000003452 39 1 0.000000841 0.000001415 0.000004953 40 1 -0.000012753 -0.000001293 -0.000006306 41 1 -0.000009586 -0.000000010 -0.000004127 42 1 0.000008468 0.000008051 -0.000005204 43 1 -0.000003291 -0.000007862 -0.000003096 44 1 0.000006485 -0.000009774 0.000004513 45 1 -0.000003192 0.000009538 -0.000015898 46 1 0.000003423 -0.000001895 0.000005237 47 1 -0.000001011 -0.000000584 -0.000002592 48 1 -0.000003533 0.000002154 -0.000001554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083664 RMS 0.000023544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062954 RMS 0.000012818 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= -2.71D-07 DEPred=-1.78D-07 R= 1.52D+00 Trust test= 1.52D+00 RLast= 2.76D-02 DXMaxT set to 3.65D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- -0.00226 0.00008 0.00244 0.00319 0.00549 Eigenvalues --- 0.00671 0.00889 0.01180 0.01473 0.01513 Eigenvalues --- 0.01597 0.01761 0.01778 0.01979 0.02031 Eigenvalues --- 0.02050 0.02110 0.02112 0.02123 0.02144 Eigenvalues --- 0.02153 0.02158 0.02163 0.02185 0.02194 Eigenvalues --- 0.02229 0.02243 0.02281 0.02285 0.02305 Eigenvalues --- 0.02368 0.02448 0.02470 0.02781 0.03071 Eigenvalues --- 0.03746 0.04720 0.04823 0.05127 0.05424 Eigenvalues --- 0.05455 0.05507 0.05655 0.06012 0.06369 Eigenvalues --- 0.07027 0.07832 0.08846 0.09340 0.10805 Eigenvalues --- 0.13507 0.15521 0.15951 0.15972 0.15997 Eigenvalues --- 0.16000 0.16001 0.16002 0.16008 0.16010 Eigenvalues --- 0.16020 0.16044 0.16116 0.16484 0.17136 Eigenvalues --- 0.17541 0.19039 0.19178 0.19911 0.21941 Eigenvalues --- 0.22349 0.22579 0.23163 0.23667 0.23903 Eigenvalues --- 0.24089 0.24482 0.24652 0.24908 0.25000 Eigenvalues --- 0.25057 0.25266 0.25619 0.25765 0.25856 Eigenvalues --- 0.26782 0.27074 0.27774 0.28635 0.29824 Eigenvalues --- 0.30440 0.31395 0.32234 0.34086 0.34550 Eigenvalues --- 0.34652 0.34783 0.34854 0.34886 0.35124 Eigenvalues --- 0.35298 0.35604 0.35640 0.35686 0.35747 Eigenvalues --- 0.35787 0.35846 0.35918 0.36146 0.36272 Eigenvalues --- 0.36737 0.37993 0.40843 0.41327 0.41871 Eigenvalues --- 0.42206 0.42844 0.43591 0.44434 0.45221 Eigenvalues --- 0.45751 0.46462 0.46989 0.47355 0.47496 Eigenvalues --- 0.47715 0.48092 0.48703 0.49569 0.50534 Eigenvalues --- 0.51456 0.53057 0.54257 0.56501 0.61749 Eigenvalues --- 0.64543 1.02016 1.46062 Eigenvalue 2 is 8.47D-05 Eigenvector: D91 D92 D89 D90 D14 1 -0.46893 -0.46883 -0.44487 -0.44478 -0.14126 D15 D13 D11 D12 D10 1 -0.13789 -0.13057 -0.09496 -0.09159 -0.08427 Use linear search instead of GDIIS. RFO step: Lambda=-2.25814147D-03 EMin=-2.25805504D-03 I= 1 Eig= -2.26D-03 Dot1= -8.32D-06 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 8.32D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.03D-06. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.10145037 RMS(Int)= 0.00306206 Iteration 2 RMS(Cart)= 0.00519010 RMS(Int)= 0.00012132 Iteration 3 RMS(Cart)= 0.00001692 RMS(Int)= 0.00012104 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33125 0.00000 0.00000 -0.02093 -0.02093 3.31032 R2 3.25372 0.00002 0.00000 0.02154 0.02152 3.27523 R3 2.57975 -0.00002 0.00000 -0.00667 -0.00667 2.57307 R4 2.56356 -0.00005 0.00000 0.00307 0.00307 2.56663 R5 2.68075 0.00001 0.00000 0.01327 0.01327 2.69402 R6 1.84164 -0.00001 0.00000 -0.00085 -0.00085 1.84079 R7 2.57215 -0.00003 0.00000 0.01247 0.01255 2.58470 R8 2.75848 -0.00003 0.00000 -0.01977 -0.01977 2.73871 R9 2.54255 0.00006 0.00000 0.00940 0.00940 2.55195 R10 2.45121 0.00002 0.00000 -0.00235 -0.00233 2.44887 R11 2.61367 -0.00002 0.00000 -0.01278 -0.01276 2.60091 R12 2.50182 0.00003 0.00000 0.01021 0.01024 2.51206 R13 2.50578 -0.00004 0.00000 -0.01353 -0.01360 2.49218 R14 2.56628 -0.00002 0.00000 -0.01719 -0.01725 2.54903 R15 2.18624 0.00003 0.00000 -0.00578 -0.00578 2.18046 R16 2.97160 0.00001 0.00000 0.02028 0.02028 2.99189 R17 2.93632 0.00001 0.00000 0.00262 0.00262 2.93894 R18 2.91753 0.00000 0.00000 0.02478 0.02478 2.94230 R19 2.90853 -0.00000 0.00000 0.01232 0.01232 2.92085 R20 2.85780 0.00000 0.00000 0.00921 0.00921 2.86701 R21 2.06226 -0.00001 0.00000 -0.00067 -0.00067 2.06158 R22 2.06028 -0.00000 0.00000 -0.00152 -0.00152 2.05876 R23 2.05534 -0.00000 0.00000 -0.00228 -0.00228 2.05306 R24 2.63726 0.00001 0.00000 0.01717 0.01717 2.65443 R25 2.64402 0.00000 0.00000 -0.00894 -0.00896 2.63506 R26 2.05818 0.00000 0.00000 -0.00373 -0.00373 2.05445 R27 2.06247 -0.00001 0.00000 -0.00351 -0.00351 2.05896 R28 2.06349 -0.00001 0.00000 -0.00339 -0.00339 2.06011 R29 2.61751 -0.00004 0.00000 -0.00897 -0.00895 2.60856 R30 2.63240 -0.00001 0.00000 0.00580 0.00578 2.63818 R31 2.04327 -0.00000 0.00000 -0.00003 -0.00003 2.04324 R32 2.59424 0.00000 0.00000 0.00215 0.00214 2.59638 R33 2.78557 0.00002 0.00000 0.01621 0.01621 2.80178 R34 2.61662 0.00005 0.00000 0.01153 0.01156 2.62818 R35 2.04417 0.00000 0.00000 0.00022 0.00022 2.04439 R36 2.61500 -0.00000 0.00000 -0.01302 -0.01302 2.60199 R37 2.04512 0.00001 0.00000 0.00111 0.00111 2.04623 R38 2.03891 -0.00001 0.00000 -0.00049 -0.00049 2.03842 R39 2.03735 -0.00000 0.00000 -0.00081 -0.00081 2.03654 R40 2.65614 0.00001 0.00000 0.00031 0.00031 2.65645 R41 2.65426 0.00003 0.00000 0.01118 0.01118 2.66544 R42 2.03954 -0.00001 0.00000 -0.00055 -0.00055 2.03899 R43 2.61840 -0.00000 0.00000 -0.01062 -0.01063 2.60777 R44 2.04591 -0.00002 0.00000 0.00401 0.00401 2.04992 R45 2.62155 -0.00002 0.00000 -0.00550 -0.00549 2.61606 R46 2.04367 -0.00001 0.00000 -0.00513 -0.00513 2.03854 R47 2.65389 0.00002 0.00000 0.00827 0.00827 2.66216 R48 2.04608 -0.00000 0.00000 0.00420 0.00420 2.05028 R49 2.65068 0.00001 0.00000 -0.00436 -0.00436 2.64633 R50 2.04633 0.00000 0.00000 0.00648 0.00648 2.05282 R51 2.69888 -0.00002 0.00000 0.00048 0.00048 2.69936 A1 1.55880 -0.00001 0.00000 0.00113 0.00105 1.55986 A2 1.88941 -0.00001 0.00000 0.01316 0.01316 1.90257 A3 2.10537 -0.00000 0.00000 -0.02463 -0.02504 2.08033 A4 1.90564 -0.00001 0.00000 0.00032 -0.00010 1.90553 A5 2.27217 0.00001 0.00000 0.02448 0.02400 2.29617 A6 1.96590 -0.00002 0.00000 0.00352 0.00351 1.96941 A7 1.79788 -0.00003 0.00000 -0.01412 -0.01406 1.78383 A8 1.79864 -0.00003 0.00000 0.00538 0.00511 1.80375 A9 1.87115 -0.00000 0.00000 -0.00144 -0.00145 1.86970 A10 1.90236 0.00000 0.00000 -0.01614 -0.01614 1.88623 A11 1.92535 0.00001 0.00000 0.00318 0.00323 1.92858 A12 1.92209 -0.00001 0.00000 0.00390 0.00386 1.92594 A13 1.90811 -0.00001 0.00000 -0.00442 -0.00448 1.90363 A14 1.93378 0.00001 0.00000 0.01440 0.01441 1.94819 A15 1.94937 0.00001 0.00000 0.00715 0.00713 1.95649 A16 1.98238 -0.00001 0.00000 0.00158 0.00158 1.98396 A17 1.85362 -0.00001 0.00000 -0.00327 -0.00335 1.85027 A18 1.92242 -0.00001 0.00000 -0.00496 -0.00496 1.91746 A19 1.88804 0.00001 0.00000 0.01311 0.01309 1.90113 A20 1.86228 0.00001 0.00000 -0.01378 -0.01376 1.84852 A21 1.96118 -0.00001 0.00000 0.00519 0.00511 1.96629 A22 1.88636 0.00001 0.00000 0.00159 0.00153 1.88789 A23 1.87189 -0.00001 0.00000 0.00160 0.00149 1.87338 A24 1.89684 -0.00002 0.00000 -0.02765 -0.02762 1.86922 A25 1.94464 0.00001 0.00000 0.01246 0.01243 1.95707 A26 1.90134 0.00000 0.00000 0.00721 0.00727 1.90861 A27 2.15166 -0.00001 0.00000 -0.01278 -0.01278 2.13888 A28 2.10898 0.00000 0.00000 0.00234 0.00234 2.11132 A29 2.02251 0.00001 0.00000 0.01054 0.01047 2.03298 A30 1.93358 0.00000 0.00000 -0.01817 -0.01820 1.91538 A31 1.93262 -0.00000 0.00000 0.00316 0.00317 1.93578 A32 1.91409 -0.00002 0.00000 -0.00622 -0.00625 1.90784 A33 1.89937 0.00000 0.00000 0.00785 0.00785 1.90722 A34 1.89512 0.00001 0.00000 0.01367 0.01361 1.90872 A35 1.88808 0.00001 0.00000 0.00046 0.00047 1.88854 A36 1.97692 0.00001 0.00000 0.00315 0.00293 1.97985 A37 2.10074 0.00004 0.00000 0.01491 0.01469 2.11543 A38 2.20487 -0.00005 0.00000 -0.01933 -0.01951 2.18536 A39 2.08506 -0.00001 0.00000 0.00491 0.00491 2.08998 A40 2.03249 0.00002 0.00000 0.00584 0.00584 2.03833 A41 2.16563 -0.00001 0.00000 -0.01075 -0.01076 2.15487 A42 2.13600 0.00000 0.00000 -0.00258 -0.00264 2.13336 A43 2.06418 -0.00000 0.00000 -0.02846 -0.02843 2.03575 A44 2.08297 0.00000 0.00000 0.03107 0.03110 2.11407 A45 1.99608 0.00002 0.00000 0.00316 0.00312 1.99920 A46 2.08227 0.00001 0.00000 0.00605 0.00604 2.08831 A47 2.20483 -0.00002 0.00000 -0.00922 -0.00923 2.19561 A48 2.04289 0.00001 0.00000 -0.00311 -0.00309 2.03980 A49 2.11292 0.00001 0.00000 0.01083 0.01081 2.12374 A50 2.12737 -0.00002 0.00000 -0.00772 -0.00774 2.11963 A51 2.06410 -0.00000 0.00000 -0.00623 -0.00627 2.05783 A52 2.11874 0.00001 0.00000 0.01373 0.01375 2.13249 A53 2.10034 -0.00001 0.00000 -0.00749 -0.00748 2.09286 A54 1.92603 0.00003 0.00000 -0.00115 -0.00131 1.92472 A55 2.14717 -0.00001 0.00000 0.01614 0.01618 2.16335 A56 2.20997 -0.00002 0.00000 -0.01493 -0.01489 2.19508 A57 1.92703 -0.00000 0.00000 -0.01124 -0.01140 1.91563 A58 2.10187 -0.00000 0.00000 0.02628 0.02620 2.12807 A59 2.25429 0.00000 0.00000 -0.01503 -0.01510 2.23918 A60 2.06567 0.00000 0.00000 -0.01048 -0.01048 2.05519 A61 2.08228 0.00001 0.00000 -0.00170 -0.00171 2.08057 A62 2.13524 -0.00001 0.00000 0.01219 0.01219 2.14742 A63 2.12194 -0.00001 0.00000 -0.01065 -0.01066 2.11128 A64 2.09376 -0.00000 0.00000 0.00052 0.00051 2.09427 A65 2.06749 0.00002 0.00000 0.01013 0.01013 2.07762 A66 1.99657 0.00005 0.00000 0.00968 0.00956 2.00613 A67 2.12711 -0.00003 0.00000 -0.01030 -0.01030 2.11681 A68 2.15951 -0.00001 0.00000 0.00067 0.00068 2.16019 A69 2.11248 -0.00001 0.00000 -0.00489 -0.00490 2.10758 A70 2.10166 -0.00000 0.00000 0.00111 0.00110 2.10276 A71 2.06903 0.00001 0.00000 0.00374 0.00373 2.07277 A72 2.11197 -0.00001 0.00000 -0.01137 -0.01137 2.10061 A73 2.07862 0.00000 0.00000 -0.00574 -0.00575 2.07286 A74 2.09260 0.00001 0.00000 0.01712 0.01711 2.10971 A75 2.09295 -0.00002 0.00000 -0.00077 -0.00077 2.09218 A76 2.09700 0.00001 0.00000 0.00602 0.00602 2.10302 A77 2.09323 0.00001 0.00000 -0.00526 -0.00526 2.08798 A78 2.09321 -0.00001 0.00000 0.00379 0.00380 2.09700 A79 2.09729 0.00000 0.00000 -0.00276 -0.00276 2.09453 A80 2.09268 0.00001 0.00000 -0.00104 -0.00104 2.09164 A81 2.08827 0.00002 0.00000 0.00310 0.00310 2.09137 A82 2.09674 -0.00002 0.00000 -0.00450 -0.00450 2.09223 A83 2.09818 -0.00001 0.00000 0.00140 0.00140 2.09958 A84 3.14110 -0.00000 0.00000 0.00804 0.00804 3.14913 A85 3.14120 0.00000 0.00000 -0.03913 -0.03913 3.10207 D1 0.00913 -0.00000 0.00000 0.02695 0.02706 0.03618 D2 3.11415 -0.00000 0.00000 -0.00867 -0.00909 3.10506 D3 -0.00544 0.00000 0.00000 -0.02581 -0.02584 -0.03128 D4 3.13556 0.00000 0.00000 -0.00139 -0.00094 3.13462 D5 -2.77254 -0.00000 0.00000 0.06223 0.06219 -2.71035 D6 -0.69239 -0.00001 0.00000 0.05722 0.05725 -0.63514 D7 1.43451 0.00000 0.00000 0.06663 0.06664 1.50115 D8 3.14156 -0.00000 0.00000 -0.07299 -0.07192 3.06964 D9 -0.00325 0.00000 0.00000 -0.02294 -0.02302 -0.02627 D10 -1.00778 0.00001 0.00000 -0.12078 -0.12084 -1.12862 D11 1.08510 -0.00001 0.00000 -0.15091 -0.15099 0.93411 D12 3.13263 -0.00000 0.00000 -0.14079 -0.14086 2.99177 D13 2.13778 0.00001 0.00000 -0.18257 -0.18249 1.95529 D14 -2.05252 -0.00001 0.00000 -0.21270 -0.21265 -2.26517 D15 -0.00499 -0.00000 0.00000 -0.20258 -0.20251 -0.20750 D16 -0.00037 -0.00000 0.00000 0.04054 0.04056 0.04019 D17 -3.13718 0.00000 0.00000 0.02733 0.02704 -3.11013 D18 3.13761 -0.00000 0.00000 0.09678 0.09749 -3.04809 D19 0.00080 0.00000 0.00000 0.08357 0.08397 0.08477 D20 -0.01014 0.00000 0.00000 -0.02014 -0.02027 -0.03041 D21 -3.11257 -0.00000 0.00000 0.01711 0.01669 -3.09587 D22 0.00593 -0.00000 0.00000 -0.00045 -0.00062 0.00530 D23 -3.13516 0.00000 0.00000 0.01129 0.01130 -3.12386 D24 0.00592 0.00000 0.00000 -0.00146 -0.00116 0.00476 D25 -3.13894 -0.00000 0.00000 0.01398 0.01401 -3.12493 D26 0.00372 0.00000 0.00000 -0.03859 -0.03848 -0.03477 D27 3.14031 -0.00000 0.00000 -0.02468 -0.02456 3.11575 D28 -0.00617 -0.00000 0.00000 0.02486 0.02472 0.01855 D29 3.13876 0.00000 0.00000 0.00911 0.00914 -3.13528 D30 -0.91697 0.00000 0.00000 0.06499 0.06496 -0.85201 D31 1.27018 -0.00001 0.00000 0.06538 0.06536 1.33555 D32 -2.97163 -0.00000 0.00000 0.04734 0.04734 -2.92429 D33 -2.98439 0.00000 0.00000 0.08303 0.08302 -2.90137 D34 -0.79723 -0.00001 0.00000 0.08343 0.08342 -0.71381 D35 1.24414 -0.00000 0.00000 0.06539 0.06540 1.30953 D36 1.17025 0.00000 0.00000 0.06550 0.06550 1.23576 D37 -2.92578 -0.00001 0.00000 0.06589 0.06591 -2.85987 D38 -0.88441 -0.00000 0.00000 0.04785 0.04789 -0.83653 D39 1.14236 0.00001 0.00000 0.02943 0.02939 1.17176 D40 -0.94442 0.00001 0.00000 0.04259 0.04252 -0.90190 D41 -3.03958 0.00001 0.00000 0.04391 0.04393 -2.99566 D42 -3.09268 0.00000 0.00000 0.02040 0.02037 -3.07231 D43 1.10372 -0.00000 0.00000 0.03356 0.03350 1.13722 D44 -0.99143 0.00000 0.00000 0.03487 0.03490 -0.95653 D45 -0.97942 -0.00000 0.00000 0.02690 0.02694 -0.95248 D46 -3.06621 -0.00001 0.00000 0.04006 0.04007 -3.02614 D47 1.12182 -0.00001 0.00000 0.04138 0.04147 1.16329 D48 -3.10232 -0.00001 0.00000 0.01739 0.01735 -3.08497 D49 0.04953 -0.00001 0.00000 0.00508 0.00508 0.05460 D50 1.12739 -0.00000 0.00000 0.01994 0.01991 1.14730 D51 -2.00395 0.00000 0.00000 0.00762 0.00764 -1.99631 D52 -0.99411 0.00001 0.00000 0.00870 0.00870 -0.98540 D53 2.15774 0.00001 0.00000 -0.00361 -0.00357 2.15417 D54 1.12889 0.00000 0.00000 0.04165 0.04160 1.17050 D55 -0.98025 -0.00000 0.00000 0.04177 0.04174 -0.93851 D56 -3.06261 0.00000 0.00000 0.04318 0.04317 -3.01944 D57 -1.09108 0.00001 0.00000 0.03798 0.03795 -1.05313 D58 3.08296 0.00000 0.00000 0.03810 0.03809 3.12105 D59 1.00061 0.00001 0.00000 0.03951 0.03951 1.04012 D60 -3.12041 -0.00000 0.00000 0.04970 0.04973 -3.07068 D61 1.05363 -0.00001 0.00000 0.04982 0.04987 1.10349 D62 -1.02873 -0.00000 0.00000 0.05123 0.05129 -0.97744 D63 1.92276 -0.00001 0.00000 0.01308 0.01309 1.93585 D64 -1.26053 -0.00000 0.00000 -0.02690 -0.02689 -1.28742 D65 -2.15895 -0.00001 0.00000 0.01985 0.01983 -2.13912 D66 0.94095 -0.00000 0.00000 -0.02013 -0.02015 0.92079 D67 -0.11355 0.00000 0.00000 0.02501 0.02503 -0.08852 D68 2.98635 0.00001 0.00000 -0.01497 -0.01495 2.97139 D69 0.00722 0.00000 0.00000 0.00960 0.00964 0.01687 D70 -3.13512 0.00000 0.00000 0.00640 0.00643 -3.12869 D71 3.13903 -0.00000 0.00000 0.02131 0.02136 -3.12280 D72 -0.00332 0.00000 0.00000 0.01811 0.01815 0.01483 D73 3.13507 -0.00000 0.00000 -0.00711 -0.00707 3.12800 D74 0.00269 -0.00000 0.00000 -0.01120 -0.01110 -0.00841 D75 0.00301 0.00000 0.00000 -0.01843 -0.01850 -0.01549 D76 -3.12938 0.00000 0.00000 -0.02251 -0.02253 3.13128 D77 -3.14071 0.00000 0.00000 -0.01087 -0.01084 3.13164 D78 0.00140 0.00000 0.00000 -0.00603 -0.00598 -0.00458 D79 0.00162 -0.00000 0.00000 -0.00776 -0.00772 -0.00610 D80 -3.13946 -0.00000 0.00000 -0.00291 -0.00286 3.14087 D81 -0.00110 -0.00000 0.00000 0.00880 0.00878 0.00768 D82 -3.14039 0.00000 0.00000 0.00464 0.00460 -3.13579 D83 3.13119 -0.00000 0.00000 0.01262 0.01267 -3.13932 D84 -0.00810 0.00000 0.00000 0.00846 0.00850 0.00039 D85 0.00113 -0.00000 0.00000 0.02082 0.02084 0.02197 D86 -3.13980 -0.00000 0.00000 -0.00635 -0.00611 3.13728 D87 -3.14101 -0.00000 0.00000 0.00812 0.00807 -3.13294 D88 0.00124 -0.00000 0.00000 -0.01905 -0.01888 -0.01763 D89 -3.07228 -0.00001 0.00000 0.09958 0.09955 -2.97272 D90 0.07028 -0.00001 0.00000 0.10495 0.10489 0.17517 D91 0.06989 -0.00000 0.00000 0.11285 0.11292 0.18281 D92 -3.07073 -0.00001 0.00000 0.11822 0.11825 -2.95248 D93 -3.14138 -0.00000 0.00000 -0.00185 -0.00184 3.13996 D94 0.00055 0.00000 0.00000 -0.00325 -0.00323 -0.00267 D95 -0.00030 -0.00000 0.00000 -0.00673 -0.00669 -0.00699 D96 -3.14156 0.00000 0.00000 -0.00814 -0.00807 3.13356 D97 3.14114 0.00000 0.00000 0.00125 0.00129 -3.14075 D98 -0.00079 0.00000 0.00000 0.00267 0.00269 0.00190 D99 -0.00272 0.00000 0.00000 0.00539 0.00540 0.00268 D100 3.13853 -0.00000 0.00000 0.00681 0.00680 -3.13786 D101 -3.13821 -0.00000 0.00000 0.00839 0.00839 -3.12982 D102 0.00828 -0.00000 0.00000 0.01717 0.01717 0.02545 D103 0.00243 -0.00000 0.00000 0.00310 0.00310 0.00553 D104 -3.13427 -0.00000 0.00000 0.01188 0.01188 -3.12239 D105 3.13884 0.00000 0.00000 -0.00791 -0.00794 3.13090 D106 -0.00193 0.00000 0.00000 -0.01164 -0.01164 -0.01357 D107 -0.00181 0.00000 0.00000 -0.00270 -0.00270 -0.00451 D108 3.14060 -0.00000 0.00000 -0.00642 -0.00640 3.13420 D109 -0.00137 -0.00000 0.00000 -0.00119 -0.00118 -0.00256 D110 -3.14062 -0.00000 0.00000 0.00159 0.00160 -3.13902 D111 3.13541 0.00000 0.00000 -0.00982 -0.00982 3.12559 D112 -0.00383 0.00000 0.00000 -0.00704 -0.00703 -0.01087 D113 0.00016 -0.00000 0.00000 0.00040 0.00039 0.00054 D114 -3.14049 -0.00000 0.00000 0.00358 0.00356 -3.13693 D115 3.14092 0.00000 0.00000 0.00415 0.00416 -3.13811 D116 0.00027 0.00000 0.00000 0.00732 0.00733 0.00761 D117 -0.00034 0.00000 0.00000 -0.00115 -0.00115 -0.00149 D118 3.14127 0.00000 0.00000 -0.00009 -0.00010 3.14117 D119 3.13891 0.00000 0.00000 -0.00391 -0.00390 3.13502 D120 -0.00267 0.00000 0.00000 -0.00285 -0.00284 -0.00551 D121 0.00094 -0.00000 0.00000 0.00154 0.00154 0.00248 D122 -3.14066 -0.00000 0.00000 0.00048 0.00049 -3.14018 D123 3.14159 0.00000 0.00000 -0.00162 -0.00162 3.13996 D124 -0.00001 -0.00000 0.00000 -0.00268 -0.00268 -0.00269 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.485322 0.001800 NO RMS Displacement 0.103115 0.001200 NO Predicted change in Energy=-4.146926D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.729196 -1.753575 2.526990 2 9 0 -3.527514 -1.049918 1.813213 3 9 0 -7.110119 -1.217985 -1.206413 4 8 0 -0.956779 0.284203 -1.383855 5 7 0 -2.094740 2.095986 0.658613 6 7 0 1.556279 -1.022676 0.217133 7 7 0 -1.731081 2.856157 -0.418732 8 7 0 -3.528200 3.751488 0.614565 9 7 0 8.719546 0.991747 -1.495233 10 6 0 -1.593149 -0.197958 -0.202783 11 6 0 -0.884854 -1.559582 0.185728 12 6 0 -1.388689 0.857784 0.920743 13 6 0 -3.103373 -0.467872 -0.468530 14 6 0 -0.764223 -2.517375 -1.021379 15 6 0 0.473657 -1.375756 0.835672 16 6 0 -3.985472 -0.886177 0.541424 17 6 0 -3.649334 -0.299856 -1.740570 18 6 0 2.656596 -0.988577 1.043243 19 6 0 -5.323832 -1.144976 0.323970 20 6 0 -4.995825 -0.549567 -2.011864 21 6 0 -3.151249 2.671924 1.271606 22 6 0 2.402034 -1.337226 2.347609 23 6 0 -5.796164 -0.966502 -0.971907 24 6 0 3.972702 -0.581087 0.495494 25 6 0 -2.633341 3.832013 -0.391540 26 6 0 5.147990 -0.727362 1.252716 27 6 0 4.057223 -0.030511 -0.800349 28 6 0 6.368865 -0.333847 0.743861 29 6 0 5.280511 0.364213 -1.314360 30 6 0 6.444703 0.218593 -0.549832 31 6 0 7.708352 0.626431 -1.076425 32 1 0 -1.518577 -2.023018 0.943209 33 1 0 -0.322456 1.077298 0.963827 34 1 0 -1.720927 0.494430 1.889210 35 1 0 -0.077675 -2.100316 -1.753939 36 1 0 -1.735154 -2.677955 -1.488969 37 1 0 -0.386835 -3.481564 -0.680247 38 1 0 -1.068308 1.250686 -1.432375 39 1 0 -2.974693 0.031586 -2.517793 40 1 0 -5.977573 -1.466687 1.123666 41 1 0 -5.417780 -0.423882 -3.001130 42 1 0 -3.613418 2.284681 2.166035 43 1 0 3.093901 -1.389141 3.172254 44 1 0 -2.636734 4.612869 -1.136163 45 1 0 5.112440 -1.164363 2.244930 46 1 0 3.153536 0.073352 -1.380229 47 1 0 7.273648 -0.450891 1.331070 48 1 0 5.338488 0.791575 -2.311383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.373121 0.000000 3 F 8.699426 4.688438 0.000000 4 O 4.721203 4.313908 6.336533 0.000000 5 N 5.126848 3.644538 6.294025 2.957902 0.000000 6 N 2.560023 5.328524 8.784707 3.253699 4.821918 7 N 5.998323 4.844190 6.793609 2.854112 1.367764 8 N 7.217237 4.948763 6.390756 4.756885 2.190305 9 N 9.357390 12.849306 15.985763 9.702797 11.081839 10 C 3.907031 2.920932 5.699534 1.425615 2.501155 11 C 2.850316 3.145173 6.388166 2.422459 3.879513 12 C 3.726213 3.001733 6.447354 2.413859 1.449264 13 C 5.031377 2.392702 4.142602 2.451796 2.976770 14 C 3.924871 4.221862 6.480204 2.831484 5.086821 15 C 1.751743 4.131722 7.855486 3.118960 4.322153 16 C 5.188733 1.361611 3.595615 3.774847 3.532973 17 C 6.284655 3.634117 3.620126 2.778170 3.730000 18 C 2.549823 6.232161 10.025084 4.535114 5.677822 19 C 6.470150 2.335303 2.353343 4.902079 4.587250 20 C 7.404505 4.127651 2.359189 4.171746 4.748335 21 C 6.018213 3.779817 6.078208 4.191466 1.350436 22 C 1.733179 5.960508 10.155114 5.275839 5.904288 23 C 7.445944 3.593136 1.358202 5.015338 5.073260 24 C 4.002753 7.629510 11.230807 5.346069 6.633790 25 C 7.143057 5.430813 6.797649 4.047531 2.099214 26 C 4.711966 8.699573 12.511965 6.726290 7.796242 27 C 5.011576 8.086911 11.237638 5.057642 6.670623 28 C 6.082848 9.979709 13.648013 7.653379 8.805905 29 C 6.321032 9.453188 12.491705 6.238190 7.828536 30 C 6.784048 10.326578 13.646540 7.448613 8.826496 31 C 8.207170 11.721981 14.933380 8.677334 10.063327 32 H 2.762869 2.395758 6.044361 3.324773 4.168831 33 H 3.400485 3.939404 7.486697 2.557924 2.066851 34 H 3.385764 2.377928 6.446599 3.367651 2.054041 35 H 4.370082 5.072405 7.108696 2.568212 5.243844 36 H 4.801606 4.094809 5.576880 3.064522 5.247086 37 H 3.810228 4.689787 7.113591 3.873099 5.984859 38 H 5.285184 4.676998 6.530610 0.974106 2.477967 39 H 6.508105 4.498097 4.514741 2.328435 3.889166 40 H 6.858016 2.579140 2.602649 5.878917 5.290115 41 H 8.373381 5.209888 2.591451 4.797656 5.548518 42 H 5.941052 3.354312 5.989072 4.864295 2.148095 43 H 2.478106 6.767954 11.105136 6.321884 6.736950 44 H 8.079591 6.446662 7.349487 4.649833 3.138419 45 H 4.431654 8.651490 12.700614 7.218160 8.067820 46 H 4.947873 7.489742 10.346032 4.115721 5.982669 47 H 6.779163 10.828498 14.626004 8.697764 9.731673 48 H 7.150749 9.950346 12.658085 6.383425 8.110193 6 7 8 9 10 6 N 0.000000 7 N 5.124101 0.000000 8 N 6.985880 2.258087 0.000000 9 N 7.635606 10.670074 12.730856 0.000000 10 C 3.282589 3.064846 4.473321 10.461238 0.000000 11 C 2.499677 4.536543 5.947995 10.078661 1.583238 12 C 3.564271 2.430005 3.611756 10.393810 1.555219 13 C 4.742394 3.596503 4.376822 11.956839 1.557000 14 C 3.025355 5.492981 7.043758 10.123258 2.595556 15 C 1.295888 4.933912 6.507871 8.890043 2.595628 16 C 5.552909 4.473170 4.660728 13.003539 2.598211 17 C 5.608340 3.922674 4.687721 12.438554 2.569644 18 C 1.376343 6.014238 7.804082 6.864758 4.498666 19 C 6.882028 5.428493 5.223418 14.321018 3.884882 20 C 6.937026 4.979516 5.248917 13.811370 3.869703 21 C 6.076414 2.215415 1.318807 12.304234 3.582977 22 C 2.313692 6.505362 8.004131 7.752581 4.874825 23 C 7.448180 5.607462 5.469916 14.656549 4.341376 24 C 2.472162 6.721874 8.663078 5.382316 5.622550 25 C 6.441382 1.329326 1.348890 11.754714 4.166328 26 C 3.749670 7.934542 9.784867 4.823128 6.916770 27 C 2.876523 6.479425 8.593262 4.823394 5.684350 28 C 4.890083 8.782760 10.707875 3.506628 8.019244 29 C 4.258970 7.494955 9.632641 3.500497 6.985616 30 C 5.101536 8.591704 10.644058 2.581948 8.056117 31 C 6.499296 9.721478 11.784971 1.153849 9.378741 32 H 3.314002 5.070147 6.123031 10.947784 2.156317 33 H 2.914976 2.657072 4.189281 9.370810 2.145208 34 H 3.979640 3.302189 3.936925 10.986594 2.207298 35 H 2.777812 5.392880 7.194410 9.328391 2.884737 36 H 4.060082 5.636650 6.998400 11.080049 2.797288 37 H 3.259925 6.483987 7.991354 10.178452 3.530613 38 H 3.844153 2.011039 4.061409 9.791480 1.971274 39 H 5.396388 3.732403 4.894457 11.778063 2.705665 40 H 7.601177 6.252894 5.786879 15.129701 4.753138 41 H 7.704108 5.569488 5.837592 14.287607 4.744428 42 H 6.439146 3.248199 2.136783 12.929755 3.981995 43 H 3.351316 7.361942 8.764706 7.687778 5.897307 44 H 7.153470 2.102606 2.145166 11.925039 5.010421 45 H 4.096134 8.372183 10.073944 5.625730 7.203483 46 H 2.510791 5.703330 7.883749 5.642441 4.898062 47 H 5.852870 9.751077 11.612635 3.487093 9.002042 48 H 4.897959 7.604172 9.794918 3.483923 7.312521 11 12 13 14 15 11 C 0.000000 12 C 2.576384 0.000000 13 C 2.557676 2.574409 0.000000 14 C 1.545648 3.943791 3.158754 0.000000 15 C 1.517159 2.909341 3.914120 2.506847 0.000000 16 C 3.192777 3.150963 1.404665 3.934412 4.495564 17 C 3.597205 3.678755 1.394414 3.709243 4.979321 18 C 3.688259 4.448414 5.977778 4.278072 2.226706 19 C 4.460441 4.455619 2.452950 4.948078 5.824601 20 C 4.769656 4.857185 2.443344 4.770721 6.221437 21 C 4.921516 2.553592 3.590081 6.155038 5.451027 22 C 3.940407 4.606906 6.244671 4.771585 2.450730 23 C 5.080632 5.131859 2.784447 5.265746 6.538003 24 C 4.964802 5.567377 7.142338 5.337469 3.604238 25 C 5.697345 3.480989 4.326183 6.648685 6.187111 26 C 6.182739 6.734320 8.432972 6.582547 4.737482 27 C 5.266359 5.780068 7.181610 5.429521 4.162715 28 C 7.377695 7.850536 9.550452 7.665821 5.987277 29 C 6.630458 7.051065 8.467425 6.702850 5.545806 30 C 7.577953 7.995823 9.573066 7.725057 6.333638 31 C 8.956276 9.316563 10.883953 9.037205 7.746334 32 H 1.090942 2.883816 2.631172 2.161723 2.097500 33 H 2.806220 1.089447 3.488939 4.130118 2.582188 34 H 2.796397 1.086433 2.897606 4.296252 3.069811 35 H 2.169387 4.197980 3.670422 1.087166 2.745002 36 H 2.185949 4.292807 2.792451 1.089556 3.461000 37 H 2.166090 4.732527 4.062848 1.090162 2.733657 38 H 3.248002 2.407110 2.832653 3.802587 3.797353 39 H 3.769386 3.875764 2.113172 3.690885 5.011732 40 H 5.179203 5.148030 3.434203 5.734473 6.458296 41 H 5.656262 5.766918 3.431105 5.473364 7.094797 42 H 5.113221 2.921679 3.844167 6.429406 5.645604 43 H 4.977839 5.496507 7.246396 5.809010 3.510766 44 H 6.551002 4.459725 5.145620 7.372913 7.030383 45 H 6.353271 6.935937 8.680296 6.858177 4.852732 46 H 4.628962 5.151856 6.346104 4.710571 3.767212 47 H 8.312771 8.770237 10.531923 8.626224 6.880456 48 H 7.105877 7.463641 8.731972 7.060903 6.186102 16 17 18 19 20 16 C 0.000000 17 C 2.379970 0.000000 18 C 6.661785 6.927389 0.000000 19 C 1.380388 2.789354 8.014303 0.000000 20 C 2.766477 1.396063 8.251422 2.432739 0.000000 21 C 3.726819 4.260607 6.868951 4.492978 4.955970 22 C 6.653268 7.376205 1.373946 7.988809 8.622860 23 C 2.361192 2.375739 8.689676 1.390772 1.376912 24 C 7.964152 7.948239 1.482636 9.315199 9.312481 25 C 4.995998 4.463683 7.299324 5.702729 5.234980 26 C 9.162493 9.302442 2.513793 10.521218 10.657677 27 C 8.198626 7.768371 2.505689 9.513691 9.148490 28 C 10.371034 10.321718 3.781434 11.728316 11.696013 29 C 9.532357 8.964640 3.777996 10.835768 10.340434 30 C 10.545137 10.177241 4.283095 11.879448 11.559122 31 C 11.901720 11.414733 5.711522 13.226368 12.792737 32 H 2.745798 3.835633 4.302575 3.954034 4.795286 33 H 4.177481 4.503159 3.626141 5.510144 5.774236 34 H 2.975024 4.186281 4.698689 4.256590 5.199352 35 H 4.691875 3.999822 4.066502 5.722983 5.163288 36 H 3.520921 3.063126 5.343554 4.302950 3.928794 37 H 4.602031 4.678829 4.295099 5.553560 5.622507 38 H 4.119697 3.026691 5.001789 5.189742 4.359140 39 H 3.350040 1.081235 6.740411 3.870189 2.163025 40 H 2.155103 3.871181 8.647771 1.081846 3.411229 41 H 3.849015 2.175269 9.048281 3.403688 1.082817 42 H 3.582196 4.684301 7.161561 4.252207 5.234390 43 H 7.569132 8.413894 2.210062 8.889914 9.644876 44 H 5.905328 5.052280 8.009079 6.519606 5.743075 45 H 9.260201 9.664381 2.739730 10.611609 10.985230 46 H 7.455125 6.822622 2.692185 8.732376 8.197504 47 H 11.295166 11.347657 4.657157 12.656718 12.717110 48 H 9.893917 9.071825 4.649194 11.152596 10.425277 21 22 23 24 25 21 C 0.000000 22 C 6.933254 0.000000 23 C 5.026636 8.852517 0.000000 24 C 7.869886 2.543438 9.885977 0.000000 25 C 2.092866 7.718741 5.776333 7.993878 0.000000 26 C 8.968438 3.018444 11.170526 1.405733 9.167366 27 C 7.972342 3.789037 9.899230 1.410492 7.736270 28 C 9.997287 4.394830 12.301709 2.421655 9.984149 29 C 9.116322 4.958885 11.161577 2.424773 8.689435 30 C 10.070689 5.211422 12.305342 2.800533 9.772039 31 C 11.297267 6.613394 13.598541 4.228961 10.848753 32 H 4.981560 4.220644 4.804336 5.695064 6.107834 33 H 3.261845 3.894563 6.155133 4.627954 3.842612 34 H 2.677449 4.534743 5.189207 5.959580 4.144126 35 H 6.432344 4.853242 5.882025 4.875814 6.601521 36 H 6.184440 5.799414 4.437141 6.396449 6.662639 37 H 7.022615 4.641539 5.972557 5.366628 7.656274 38 H 3.697306 5.747072 5.242192 5.699461 3.193104 39 H 4.621915 7.379361 3.368478 7.597471 4.368147 40 H 5.013791 8.469511 2.162064 10.009339 6.446391 41 H 5.742600 9.518020 2.134329 10.021589 5.716267 42 H 1.078685 7.024019 5.018092 8.279647 3.145787 43 H 7.688083 1.077690 9.817635 2.930919 8.530087 44 H 3.135178 8.539875 6.413919 8.562951 1.078986 45 H 9.162588 2.717854 11.374745 2.167889 9.587068 46 H 7.316771 4.056016 9.019155 2.148874 6.970867 47 H 10.882738 5.054856 13.281172 3.407548 10.929733 48 H 9.404742 5.904301 11.351895 3.410005 8.745291 26 27 28 29 30 26 C 0.000000 27 C 2.427025 0.000000 28 C 1.379972 2.796477 0.000000 29 C 2.792664 1.384357 2.430653 0.000000 30 C 2.413602 2.413477 1.408752 1.400376 0.000000 31 C 3.716599 3.720018 2.455565 2.453525 1.428440 32 H 6.798355 6.172490 8.068753 7.551363 8.406416 33 H 5.767671 4.849860 6.842038 6.090308 6.987344 34 H 7.005707 6.395022 8.212345 7.700646 8.526578 35 H 6.183248 4.721315 7.135636 5.914160 7.026282 36 H 7.661548 6.405840 8.726712 7.648844 8.728232 37 H 6.477366 5.627952 7.587865 6.878292 7.770334 38 H 7.054414 5.320902 7.909380 6.411495 7.634752 39 H 8.987253 7.238875 9.903232 8.349089 9.624597 40 H 11.150849 10.318022 12.404117 11.663645 12.647282 41 H 11.393981 9.735187 12.367622 10.859085 12.130134 42 H 9.309610 8.543904 10.417545 9.741833 10.621227 43 H 2.888228 4.307603 4.211428 5.290105 5.259906 44 H 9.737902 8.153699 10.445348 8.986969 10.105739 45 H 1.084769 3.416552 2.126399 3.877284 3.390898 46 H 3.398733 1.078749 3.875036 2.147780 3.397416 47 H 2.144993 3.881372 1.084963 3.411053 2.161747 48 H 3.878951 2.144922 3.415079 1.086304 2.157564 31 32 33 34 35 31 C 0.000000 32 H 9.809930 0.000000 33 H 8.298179 3.323115 0.000000 34 H 9.885531 2.696926 1.775329 0.000000 35 H 8.277463 3.058885 4.188484 4.765031 0.000000 36 H 10.013439 2.528109 4.702536 4.634255 1.775137 37 H 9.086509 2.458415 4.846684 4.918377 1.776581 38 H 8.806030 4.069801 2.515580 3.468538 3.509127 39 H 10.796242 4.280211 4.499950 4.605196 3.677117 40 H 14.018777 4.497190 6.203045 4.748798 6.594763 41 H 13.308005 5.772247 6.628481 6.198827 5.734338 42 H 11.893100 4.943676 3.705875 2.619762 6.862643 43 H 6.588396 5.161918 4.757307 5.326971 5.901868 44 H 11.086752 7.043370 4.718697 5.191639 7.210914 45 H 4.580077 6.811913 6.017006 7.040812 6.618479 46 H 4.598319 5.623324 4.311036 5.884466 3.912189 47 H 2.673130 8.940091 7.756998 9.061320 8.141243 48 H 2.677433 8.095285 6.546367 8.220013 6.165112 36 37 38 39 40 36 H 0.000000 37 H 1.765724 0.000000 38 H 3.985236 4.839864 0.000000 39 H 3.152229 4.734533 2.509709 0.000000 40 H 5.127490 6.210489 6.165902 4.952003 0.000000 41 H 4.574845 6.328216 4.917630 2.531747 4.291242 42 H 6.443188 7.194562 4.527171 5.236663 4.555055 43 H 6.834311 5.597814 6.745019 8.439368 9.300236 44 H 7.354823 8.413664 3.721824 4.797006 7.295823 45 H 7.944967 6.645909 7.586612 9.461266 11.150652 46 H 5.610776 5.065731 4.383242 6.233057 9.592621 47 H 9.699017 8.480175 8.950990 10.957875 13.291716 48 H 7.921516 7.328005 6.483092 8.350400 12.039625 41 42 43 44 45 41 H 0.000000 42 H 6.106687 0.000000 43 H 10.558936 7.713468 0.000000 44 H 6.048238 4.156787 9.350228 0.000000 45 H 11.787918 9.383109 2.232701 10.240014 0.000000 46 H 8.737393 7.953467 4.782002 7.361659 4.302444 47 H 13.410482 11.256497 4.662676 11.399323 2.452550 48 H 10.846677 10.119944 6.313792 8.921188 4.963545 46 47 48 46 H 0.000000 47 H 4.959969 0.000000 48 H 2.481311 4.307671 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2753092 0.0617669 0.0583311 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 3073.3838088477 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.07D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.83D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-12418.chk" B after Tr= -0.007514 -0.001165 0.014413 Rot= 0.999996 0.002836 -0.000175 -0.000168 Ang= 0.33 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42548268. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 411. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2535 2102. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2833. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1644 758. Error on total polarization charges = 0.02046 SCF Done: E(RB3LYP) = -1795.82104580 A.U. after 15 cycles NFock= 15 Conv=0.17D-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 0.004440264 0.002341366 0.004687634 2 9 0.001452495 -0.000387253 0.000731899 3 9 0.000225609 0.000183010 -0.000231722 4 8 -0.002213153 -0.002208091 0.001250307 5 7 0.002054319 0.006918016 -0.001922207 6 7 0.000791143 0.003203882 -0.004201077 7 7 -0.009629182 0.000899002 0.003779573 8 7 -0.001522456 0.007833263 0.004060500 9 7 0.006664699 0.000838353 -0.002828785 10 6 -0.001189528 -0.001955745 -0.003275301 11 6 -0.000263315 0.002213251 0.001705724 12 6 0.000825882 -0.004563509 0.002854408 13 6 0.004521780 0.000717574 0.008604992 14 6 -0.001184266 0.004337504 0.004620806 15 6 -0.002739997 -0.002879010 -0.005992830 16 6 0.003574855 0.001567363 -0.005727232 17 6 0.001544324 -0.000261066 0.000451411 18 6 0.005787431 0.001825989 0.001826981 19 6 -0.002801636 0.000519436 -0.004087819 20 6 0.003204785 0.001698635 -0.002560603 21 6 0.000684648 -0.009543776 -0.000840924 22 6 -0.003120722 -0.002560878 -0.003313851 23 6 -0.003567118 -0.002492115 0.006086129 24 6 -0.005329397 0.000023742 -0.000849026 25 6 0.006481100 -0.001008293 -0.009770623 26 6 -0.003717768 -0.001233090 0.001024474 27 6 0.000122668 -0.004201710 0.009109145 28 6 0.005672097 0.002359616 -0.003939828 29 6 0.000386203 0.002293033 -0.005229044 30 6 0.001846466 -0.002439255 0.003589734 31 6 -0.007163461 0.000525023 0.002822356 32 1 -0.001461112 -0.000608421 -0.000959081 33 1 0.000004482 0.000922333 0.002031256 34 1 0.000064728 -0.001541148 0.000480391 35 1 0.000440610 -0.000888420 -0.001479692 36 1 -0.001159571 0.000235292 -0.000533943 37 1 0.001014522 -0.000792772 -0.000228383 38 1 -0.000900166 -0.000707983 0.000876265 39 1 -0.002103675 -0.000475029 -0.002487432 40 1 0.000470400 0.000038447 0.000221260 41 1 0.001184416 0.000306583 0.000000832 42 1 0.000772475 -0.001994704 -0.000242850 43 1 -0.001797418 -0.000354635 0.001612519 44 1 -0.000003289 0.000733569 0.000052742 45 1 -0.000134617 0.000733393 -0.001416266 46 1 -0.001039810 0.000803095 -0.001645683 47 1 -0.001357720 -0.000005070 -0.000615188 48 1 0.000166981 -0.000968798 0.001898053 ------------------------------------------------------------------- Cartesian Forces: Max 0.009770623 RMS 0.003172375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007891034 RMS 0.001807903 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00259 0.00389 0.00617 0.00701 Eigenvalues --- 0.00740 0.00927 0.01253 0.01495 0.01563 Eigenvalues --- 0.01765 0.01775 0.01898 0.02037 0.02053 Eigenvalues --- 0.02073 0.02110 0.02119 0.02141 0.02154 Eigenvalues --- 0.02158 0.02164 0.02172 0.02188 0.02200 Eigenvalues --- 0.02229 0.02243 0.02281 0.02285 0.02307 Eigenvalues --- 0.02378 0.02469 0.02473 0.02904 0.03677 Eigenvalues --- 0.04065 0.04678 0.04808 0.05201 0.05457 Eigenvalues --- 0.05588 0.05678 0.05738 0.06121 0.06456 Eigenvalues --- 0.07190 0.08040 0.08897 0.09505 0.13216 Eigenvalues --- 0.15361 0.15752 0.15981 0.15995 0.16000 Eigenvalues --- 0.16001 0.16002 0.16009 0.16014 0.16019 Eigenvalues --- 0.16045 0.16090 0.16486 0.16683 0.17386 Eigenvalues --- 0.17817 0.19162 0.20018 0.21620 0.22038 Eigenvalues --- 0.22531 0.22922 0.23456 0.23756 0.24149 Eigenvalues --- 0.24329 0.24668 0.24877 0.24921 0.25016 Eigenvalues --- 0.25235 0.25310 0.25781 0.25919 0.26867 Eigenvalues --- 0.27118 0.27203 0.27940 0.28658 0.29996 Eigenvalues --- 0.31160 0.32346 0.33478 0.34158 0.34579 Eigenvalues --- 0.34742 0.34835 0.34912 0.35124 0.35339 Eigenvalues --- 0.35518 0.35637 0.35659 0.35720 0.35787 Eigenvalues --- 0.35857 0.35898 0.36114 0.36279 0.36487 Eigenvalues --- 0.37020 0.38620 0.41003 0.41506 0.42117 Eigenvalues --- 0.42792 0.43290 0.44558 0.45253 0.45706 Eigenvalues --- 0.46308 0.46793 0.47074 0.47362 0.47489 Eigenvalues --- 0.47835 0.48759 0.49625 0.49671 0.50885 Eigenvalues --- 0.51892 0.53143 0.54548 0.57836 0.62266 Eigenvalues --- 0.66294 1.14457 1.89052 RFO step: Lambda=-5.59188766D-06 EMin= 1.83609194D-05 Quartic linear search produced a step of -0.99830. Iteration 1 RMS(Cart)= 0.13524493 RMS(Int)= 0.01978754 Iteration 2 RMS(Cart)= 0.08534059 RMS(Int)= 0.00340278 Iteration 3 RMS(Cart)= 0.00569316 RMS(Int)= 0.00003678 Iteration 4 RMS(Cart)= 0.00002137 RMS(Int)= 0.00003492 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31032 0.00324 0.02090 -0.00115 0.01977 3.33008 R2 3.27523 -0.00483 -0.02148 -0.00080 -0.02231 3.25292 R3 2.57307 0.00122 0.00666 -0.00024 0.00643 2.57950 R4 2.56663 -0.00021 -0.00306 0.00147 -0.00159 2.56504 R5 2.69402 -0.00414 -0.01324 0.00051 -0.01273 2.68129 R6 1.84079 -0.00064 0.00084 0.00001 0.00085 1.84165 R7 2.58470 -0.00135 -0.01253 0.00048 -0.01206 2.57264 R8 2.73871 0.00473 0.01974 -0.00010 0.01964 2.75835 R9 2.55195 -0.00413 -0.00939 -0.00070 -0.01010 2.54185 R10 2.44887 0.00324 0.00233 -0.00045 0.00192 2.45079 R11 2.60091 0.00326 0.01274 0.00034 0.01309 2.61400 R12 2.51206 -0.00381 -0.01022 0.00006 -0.01015 2.50192 R13 2.49218 0.00773 0.01357 0.00035 0.01392 2.50611 R14 2.54903 0.00575 0.01722 -0.00020 0.01703 2.56607 R15 2.18046 0.00713 0.00577 -0.00011 0.00566 2.18612 R16 2.99189 -0.00561 -0.02025 -0.00127 -0.02152 2.97037 R17 2.93894 -0.00060 -0.00262 -0.00022 -0.00284 2.93610 R18 2.94230 -0.00789 -0.02474 0.00031 -0.02443 2.91788 R19 2.92085 -0.00372 -0.01230 0.00018 -0.01212 2.90873 R20 2.86701 -0.00191 -0.00919 0.00002 -0.00918 2.85784 R21 2.06158 0.00044 0.00067 0.00015 0.00083 2.06241 R22 2.05876 0.00027 0.00152 -0.00009 0.00143 2.06018 R23 2.05306 0.00092 0.00227 0.00009 0.00236 2.05543 R24 2.65443 -0.00578 -0.01714 0.00024 -0.01690 2.63753 R25 2.63506 0.00160 0.00895 -0.00033 0.00862 2.64368 R26 2.05445 0.00093 0.00373 -0.00004 0.00369 2.05814 R27 2.05896 0.00123 0.00351 0.00020 0.00370 2.06267 R28 2.06011 0.00098 0.00338 0.00001 0.00339 2.06350 R29 2.60856 0.00262 0.00894 0.00029 0.00923 2.61778 R30 2.63818 -0.00132 -0.00577 0.00034 -0.00543 2.63275 R31 2.04324 0.00033 0.00003 0.00005 0.00008 2.04332 R32 2.59638 -0.00017 -0.00214 0.00072 -0.00145 2.59493 R33 2.80178 -0.00451 -0.01618 0.00050 -0.01568 2.78610 R34 2.62818 -0.00315 -0.01154 -0.00040 -0.01194 2.61624 R35 2.04439 -0.00013 -0.00022 -0.00007 -0.00030 2.04409 R36 2.60199 0.00415 0.01299 -0.00042 0.01257 2.61456 R37 2.04623 -0.00043 -0.00110 -0.00012 -0.00122 2.04500 R38 2.03842 0.00018 0.00049 0.00006 0.00055 2.03897 R39 2.03654 0.00010 0.00081 -0.00052 0.00029 2.03683 R40 2.65645 -0.00049 -0.00031 0.00075 0.00044 2.65689 R41 2.66544 -0.00506 -0.01116 0.00013 -0.01103 2.65441 R42 2.03899 0.00049 0.00055 0.00005 0.00060 2.03959 R43 2.60777 0.00498 0.01061 -0.00043 0.01019 2.61796 R44 2.04992 -0.00159 -0.00400 0.00008 -0.00392 2.04599 R45 2.61606 0.00285 0.00548 0.00017 0.00564 2.62170 R46 2.03854 0.00183 0.00512 -0.00027 0.00485 2.04339 R47 2.66216 -0.00320 -0.00825 0.00010 -0.00815 2.65400 R48 2.05028 -0.00148 -0.00420 -0.00003 -0.00422 2.04606 R49 2.64633 0.00119 0.00435 -0.00050 0.00384 2.65017 R50 2.05282 -0.00211 -0.00647 0.00000 -0.00647 2.04635 R51 2.69936 -0.00004 -0.00048 -0.00000 -0.00048 2.69888 A1 1.55986 0.00042 -0.00105 0.00004 -0.00105 1.55880 A2 1.90257 -0.00225 -0.01314 0.00039 -0.01275 1.88982 A3 2.08033 0.00352 0.02499 -0.00091 0.02419 2.10452 A4 1.90553 -0.00055 0.00010 0.00016 0.00029 1.90582 A5 2.29617 -0.00300 -0.02395 0.00052 -0.02333 2.27284 A6 1.96941 -0.00234 -0.00351 0.00067 -0.00280 1.96661 A7 1.78383 0.00557 0.01403 -0.00018 0.01382 1.79764 A8 1.80375 -0.00118 -0.00510 0.00004 -0.00507 1.79867 A9 1.86970 0.00006 0.00145 -0.00012 0.00133 1.87103 A10 1.88623 0.00129 0.01611 0.00023 0.01634 1.90256 A11 1.92858 -0.00105 -0.00322 -0.00066 -0.00388 1.92470 A12 1.92594 -0.00016 -0.00385 0.00020 -0.00365 1.92230 A13 1.90363 0.00025 0.00447 0.00046 0.00494 1.90857 A14 1.94819 -0.00038 -0.01438 -0.00013 -0.01451 1.93368 A15 1.95649 -0.00118 -0.00712 -0.00033 -0.00744 1.94905 A16 1.98396 -0.00023 -0.00158 0.00019 -0.00139 1.98257 A17 1.85027 0.00040 0.00335 0.00079 0.00413 1.85440 A18 1.91746 0.00097 0.00495 0.00038 0.00533 1.92279 A19 1.90113 -0.00059 -0.01306 -0.00041 -0.01347 1.88766 A20 1.84852 0.00068 0.01374 -0.00067 0.01307 1.86159 A21 1.96629 -0.00214 -0.00510 0.00013 -0.00497 1.96132 A22 1.88789 -0.00047 -0.00153 -0.00065 -0.00218 1.88571 A23 1.87338 0.00187 -0.00149 0.00060 -0.00089 1.87249 A24 1.86922 0.00213 0.02757 0.00028 0.02785 1.89707 A25 1.95707 -0.00059 -0.01241 -0.00044 -0.01285 1.94423 A26 1.90861 -0.00084 -0.00726 0.00007 -0.00719 1.90142 A27 2.13888 0.00080 0.01275 -0.00057 0.01219 2.15107 A28 2.11132 -0.00038 -0.00234 0.00025 -0.00209 2.10923 A29 2.03298 -0.00042 -0.01046 0.00032 -0.01013 2.02285 A30 1.91538 0.00211 0.01817 -0.00004 0.01813 1.93351 A31 1.93578 -0.00083 -0.00316 -0.00044 -0.00360 1.93218 A32 1.90784 0.00041 0.00624 0.00037 0.00660 1.91444 A33 1.90722 -0.00072 -0.00784 -0.00030 -0.00813 1.89909 A34 1.90872 -0.00125 -0.01359 0.00030 -0.01329 1.89543 A35 1.88854 0.00022 -0.00046 0.00013 -0.00033 1.88821 A36 1.97985 -0.00032 -0.00293 0.00005 -0.00290 1.97695 A37 2.11543 -0.00218 -0.01467 -0.00126 -0.01600 2.09943 A38 2.18536 0.00257 0.01947 0.00154 0.02094 2.20630 A39 2.08998 -0.00204 -0.00490 0.00015 -0.00475 2.08523 A40 2.03833 0.00056 -0.00583 0.00003 -0.00580 2.03253 A41 2.15487 0.00148 0.01074 -0.00018 0.01056 2.16542 A42 2.13336 -0.00014 0.00264 -0.00015 0.00249 2.13584 A43 2.03575 0.00337 0.02838 -0.00040 0.02798 2.06373 A44 2.11407 -0.00323 -0.03104 0.00055 -0.03049 2.08358 A45 1.99920 0.00037 -0.00311 -0.00142 -0.00463 1.99457 A46 2.08831 -0.00168 -0.00603 -0.00093 -0.00701 2.08129 A47 2.19561 0.00131 0.00921 0.00250 0.01165 2.20726 A48 2.03980 0.00053 0.00308 -0.00046 0.00262 2.04243 A49 2.12374 -0.00078 -0.01079 -0.00020 -0.01099 2.11274 A50 2.11963 0.00025 0.00772 0.00066 0.00838 2.12802 A51 2.05783 0.00062 0.00626 -0.00038 0.00589 2.06372 A52 2.13249 -0.00148 -0.01373 0.00006 -0.01367 2.11882 A53 2.09286 0.00086 0.00746 0.00032 0.00778 2.10065 A54 1.92472 0.00006 0.00131 0.00002 0.00128 1.92600 A55 2.16335 -0.00207 -0.01615 0.00042 -0.01572 2.14764 A56 2.19508 0.00203 0.01487 -0.00043 0.01445 2.20952 A57 1.91563 0.00193 0.01138 0.00071 0.01212 1.92776 A58 2.12807 -0.00341 -0.02615 -0.00250 -0.02852 2.09955 A59 2.23918 0.00151 0.01508 0.00134 0.01655 2.25573 A60 2.05519 0.00141 0.01047 -0.00045 0.01002 2.06521 A61 2.08057 0.00065 0.00170 -0.00041 0.00130 2.08187 A62 2.14742 -0.00206 -0.01217 0.00085 -0.01132 2.13611 A63 2.11128 0.00264 0.01064 0.00227 0.01291 2.12420 A64 2.09427 -0.00111 -0.00051 -0.00069 -0.00120 2.09306 A65 2.07762 -0.00153 -0.01011 -0.00157 -0.01169 2.06592 A66 2.00613 -0.00376 -0.00954 0.00003 -0.00952 1.99661 A67 2.11681 0.00223 0.01028 0.00023 0.01051 2.12731 A68 2.16019 0.00154 -0.00068 -0.00025 -0.00094 2.15925 A69 2.10758 0.00086 0.00489 0.00048 0.00532 2.11291 A70 2.10276 -0.00061 -0.00110 0.00332 0.00216 2.10492 A71 2.07277 -0.00025 -0.00373 -0.00364 -0.00744 2.06533 A72 2.10061 0.00217 0.01135 0.00092 0.01225 2.11286 A73 2.07286 -0.00006 0.00574 -0.00058 0.00517 2.07804 A74 2.10971 -0.00211 -0.01708 -0.00035 -0.01743 2.09229 A75 2.09218 -0.00013 0.00077 0.00093 0.00170 2.09387 A76 2.10302 -0.00022 -0.00601 -0.00094 -0.00698 2.09604 A77 2.08798 0.00035 0.00525 0.00005 0.00528 2.09326 A78 2.09700 -0.00047 -0.00379 0.00049 -0.00332 2.09369 A79 2.09453 0.00050 0.00276 -0.00077 0.00199 2.09652 A80 2.09164 -0.00003 0.00104 0.00029 0.00133 2.09298 A81 2.09137 -0.00089 -0.00310 -0.00119 -0.00429 2.08708 A82 2.09223 0.00088 0.00450 0.00072 0.00522 2.09745 A83 2.09958 0.00001 -0.00140 0.00047 -0.00093 2.09865 A84 3.14913 -0.00079 -0.00802 0.00042 -0.00760 3.14153 A85 3.10207 0.00254 0.03906 0.00178 0.04084 3.14291 D1 0.03618 -0.00124 -0.02701 0.00012 -0.02690 0.00928 D2 3.10506 -0.00010 0.00908 0.00500 0.01398 3.11903 D3 -0.03128 0.00116 0.02579 0.00334 0.02917 -0.00211 D4 3.13462 0.00001 0.00094 0.02126 0.02190 -3.12666 D5 -2.71035 -0.00050 -0.06208 0.00801 -0.05407 -2.76443 D6 -0.63514 0.00003 -0.05715 0.00831 -0.04884 -0.68398 D7 1.50115 -0.00025 -0.06653 0.00789 -0.05864 1.44251 D8 3.06964 0.00095 0.07180 -0.00301 0.06867 3.13830 D9 -0.02627 0.00164 0.02298 0.00136 0.02436 -0.00191 D10 -1.12862 0.00017 0.12064 -0.01008 0.11057 -1.01805 D11 0.93411 0.00122 0.15074 -0.01009 0.14066 1.07477 D12 2.99177 0.00098 0.14062 -0.01003 0.13060 3.12237 D13 1.95529 -0.00056 0.18218 -0.01563 0.16655 2.12183 D14 -2.26517 0.00049 0.21229 -0.01563 0.19664 -2.06852 D15 -0.20750 0.00025 0.20217 -0.01558 0.18658 -0.02092 D16 0.04019 -0.00306 -0.04049 -0.00212 -0.04260 -0.00241 D17 -3.11013 -0.00067 -0.02700 0.00002 -0.02697 -3.13710 D18 -3.04809 -0.00250 -0.09732 0.00304 -0.09436 3.14073 D19 0.08477 -0.00012 -0.08383 0.00517 -0.07872 0.00605 D20 -0.03041 0.00100 0.02024 -0.00364 0.01665 -0.01376 D21 -3.09587 0.00003 -0.01666 -0.00861 -0.02532 -3.12120 D22 0.00530 0.00001 0.00062 0.00646 0.00701 0.01231 D23 -3.12386 -0.00016 -0.01128 -0.00552 -0.01676 -3.14062 D24 0.00476 0.00012 0.00116 -0.00022 0.00094 0.00570 D25 -3.12493 -0.00126 -0.01398 -0.00102 -0.01500 -3.13994 D26 -0.03477 0.00290 0.03842 0.00185 0.04026 0.00550 D27 3.11575 0.00048 0.02452 -0.00034 0.02413 3.13988 D28 0.01855 -0.00193 -0.02468 -0.00102 -0.02568 -0.00713 D29 -3.13528 -0.00051 -0.00913 -0.00019 -0.00931 3.13859 D30 -0.85201 0.00017 -0.06485 0.00551 -0.05934 -0.91135 D31 1.33555 0.00033 -0.06525 0.00591 -0.05934 1.27620 D32 -2.92429 0.00129 -0.04726 0.00570 -0.04156 -2.96585 D33 -2.90137 -0.00132 -0.08288 0.00520 -0.07768 -2.97905 D34 -0.71381 -0.00116 -0.08328 0.00559 -0.07769 -0.79150 D35 1.30953 -0.00021 -0.06529 0.00538 -0.05990 1.24963 D36 1.23576 -0.00091 -0.06539 0.00492 -0.06048 1.17528 D37 -2.85987 -0.00075 -0.06580 0.00531 -0.06049 -2.92036 D38 -0.83653 0.00020 -0.04780 0.00510 -0.04270 -0.87923 D39 1.17176 -0.00096 -0.02934 -0.00156 -0.03091 1.14085 D40 -0.90190 -0.00052 -0.04245 -0.00101 -0.04346 -0.94537 D41 -2.99566 -0.00051 -0.04385 -0.00101 -0.04487 -3.04052 D42 -3.07231 -0.00022 -0.02033 -0.00146 -0.02179 -3.09410 D43 1.13722 0.00022 -0.03344 -0.00091 -0.03435 1.10287 D44 -0.95653 0.00023 -0.03484 -0.00091 -0.03575 -0.99228 D45 -0.95248 -0.00028 -0.02689 -0.00081 -0.02771 -0.98019 D46 -3.02614 0.00017 -0.04000 -0.00027 -0.04027 -3.06640 D47 1.16329 0.00018 -0.04140 -0.00027 -0.04167 1.12163 D48 -3.08497 -0.00064 -0.01732 -0.00301 -0.02032 -3.10530 D49 0.05460 -0.00031 -0.00507 -0.00435 -0.00942 0.04518 D50 1.14730 -0.00026 -0.01988 -0.00276 -0.02264 1.12466 D51 -1.99631 0.00008 -0.00763 -0.00410 -0.01173 -2.00804 D52 -0.98540 0.00003 -0.00869 -0.00325 -0.01193 -0.99733 D53 2.15417 0.00036 0.00356 -0.00458 -0.00103 2.15315 D54 1.17050 -0.00005 -0.04153 0.00821 -0.03333 1.13716 D55 -0.93851 -0.00000 -0.04167 0.00889 -0.03278 -0.97129 D56 -3.01944 -0.00003 -0.04309 0.00877 -0.03432 -3.05377 D57 -1.05313 0.00040 -0.03789 0.00791 -0.02998 -1.08311 D58 3.12105 0.00044 -0.03802 0.00859 -0.02943 3.09162 D59 1.04012 0.00041 -0.03945 0.00847 -0.03097 1.00915 D60 -3.07068 -0.00062 -0.04965 0.00873 -0.04092 -3.11161 D61 1.10349 -0.00058 -0.04978 0.00941 -0.04037 1.06313 D62 -0.97744 -0.00061 -0.05121 0.00929 -0.04191 -1.01935 D63 1.93585 0.00008 -0.01306 0.00818 -0.00490 1.93095 D64 -1.28742 0.00121 0.02685 0.01358 0.04044 -1.24698 D65 -2.13912 -0.00089 -0.01979 0.00820 -0.01161 -2.15073 D66 0.92079 0.00024 0.02012 0.01359 0.03373 0.95452 D67 -0.08852 -0.00071 -0.02498 0.00754 -0.01746 -0.10598 D68 2.97139 0.00042 0.01493 0.01294 0.02788 2.99927 D69 0.01687 -0.00022 -0.00962 -0.00107 -0.01070 0.00616 D70 -3.12869 -0.00005 -0.00642 -0.00132 -0.00775 -3.13644 D71 -3.12280 -0.00054 -0.02132 0.00021 -0.02112 3.13927 D72 0.01483 -0.00037 -0.01812 -0.00003 -0.01816 -0.00333 D73 3.12800 0.00011 0.00706 0.00123 0.00828 3.13628 D74 -0.00841 0.00013 0.01108 0.00061 0.01167 0.00326 D75 -0.01549 0.00043 0.01847 -0.00003 0.01844 0.00295 D76 3.13128 0.00045 0.02249 -0.00065 0.02183 -3.13007 D77 3.13164 0.00028 0.01082 -0.00022 0.01059 -3.14096 D78 -0.00458 0.00019 0.00597 -0.00015 0.00582 0.00124 D79 -0.00610 0.00012 0.00770 0.00001 0.00771 0.00162 D80 3.14087 0.00004 0.00285 0.00009 0.00294 -3.13938 D81 0.00768 -0.00024 -0.00876 0.00012 -0.00864 -0.00096 D82 -3.13579 -0.00013 -0.00459 -0.00024 -0.00483 -3.14062 D83 -3.13932 -0.00024 -0.01265 0.00076 -0.01190 3.13196 D84 0.00039 -0.00013 -0.00848 0.00040 -0.00809 -0.00770 D85 0.02197 -0.00091 -0.02080 -0.00616 -0.02696 -0.00499 D86 3.13728 0.00024 0.00610 -0.02560 -0.01967 3.11761 D87 -3.13294 -0.00076 -0.00806 0.00664 -0.00134 -3.13428 D88 -0.01763 0.00040 0.01885 -0.01280 0.00595 -0.01169 D89 -2.97272 0.00014 -0.09938 -0.22876 -0.32810 2.98236 D90 0.17517 0.00002 -0.10471 -0.23010 -0.33479 -0.15962 D91 0.18281 -0.00004 -0.11273 -0.24215 -0.35489 -0.17208 D92 -2.95248 -0.00017 -0.11805 -0.24349 -0.36158 2.96912 D93 3.13996 0.00002 0.00184 0.00014 0.00198 -3.14124 D94 -0.00267 0.00008 0.00322 0.00008 0.00331 0.00063 D95 -0.00699 0.00010 0.00667 0.00006 0.00673 -0.00026 D96 3.13356 0.00016 0.00806 0.00001 0.00806 -3.14157 D97 -3.14075 0.00003 -0.00129 -0.00020 -0.00149 3.14095 D98 0.00190 -0.00003 -0.00269 -0.00014 -0.00283 -0.00093 D99 0.00268 -0.00008 -0.00539 0.00015 -0.00524 -0.00256 D100 -3.13786 -0.00014 -0.00679 0.00021 -0.00658 3.13875 D101 -3.12982 -0.00007 -0.00838 -0.01318 -0.02155 3.13181 D102 0.02545 -0.00013 -0.01714 -0.02699 -0.04416 -0.01871 D103 0.00553 0.00006 -0.00310 -0.01185 -0.01492 -0.00940 D104 -3.12239 -0.00000 -0.01186 -0.02566 -0.03753 3.12327 D105 3.13090 0.00008 0.00792 0.01138 0.01930 -3.13299 D106 -0.01357 0.00018 0.01162 0.00693 0.01851 0.00494 D107 -0.00451 -0.00006 0.00269 0.01005 0.01273 0.00823 D108 3.13420 0.00004 0.00639 0.00561 0.01195 -3.13703 D109 -0.00256 0.00000 0.00118 0.00599 0.00722 0.00466 D110 -3.13902 -0.00003 -0.00160 -0.00201 -0.00354 3.14063 D111 3.12559 0.00006 0.00980 0.01962 0.02939 -3.12820 D112 -0.01087 0.00003 0.00702 0.01162 0.01863 0.00776 D113 0.00054 -0.00001 -0.00039 -0.00247 -0.00289 -0.00234 D114 -3.13693 -0.00001 -0.00356 -0.00391 -0.00747 3.13878 D115 -3.13811 -0.00011 -0.00415 0.00208 -0.00213 -3.14024 D116 0.00761 -0.00012 -0.00732 0.00064 -0.00672 0.00089 D117 -0.00149 -0.00008 0.00115 0.00177 0.00293 0.00144 D118 3.14117 -0.00009 0.00010 -0.00120 -0.00113 3.14004 D119 3.13502 -0.00005 0.00389 0.00970 0.01363 -3.13454 D120 -0.00551 -0.00006 0.00284 0.00673 0.00958 0.00406 D121 0.00248 0.00008 -0.00154 -0.00352 -0.00507 -0.00259 D122 -3.14018 0.00009 -0.00049 -0.00053 -0.00101 -3.14119 D123 3.13996 0.00009 0.00162 -0.00208 -0.00049 3.13947 D124 -0.00269 0.00010 0.00268 0.00090 0.00357 0.00087 Item Value Threshold Converged? Maximum Force 0.007891 0.000450 NO RMS Force 0.001808 0.000300 NO Maximum Displacement 1.351219 0.001800 NO RMS Displacement 0.208886 0.001200 NO Predicted change in Energy=-1.942591D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746196 -1.791076 2.507097 2 9 0 -3.568257 -1.177981 1.738432 3 9 0 -7.075362 -1.148373 -1.378731 4 8 0 -0.925899 0.315618 -1.309404 5 7 0 -2.121310 2.065237 0.748381 6 7 0 1.557057 -1.016218 0.197279 7 7 0 -1.801304 2.816358 -0.341008 8 7 0 -3.431434 3.820877 0.848779 9 7 0 8.715361 0.920645 -1.604260 10 6 0 -1.587820 -0.203865 -0.166948 11 6 0 -0.891464 -1.565901 0.194523 12 6 0 -1.436235 0.802551 1.007011 13 6 0 -3.077881 -0.458658 -0.481531 14 6 0 -0.817500 -2.506788 -1.021413 15 6 0 0.480118 -1.399958 0.809572 16 6 0 -3.989930 -0.929728 0.464140 17 6 0 -3.589246 -0.232316 -1.763876 18 6 0 2.662009 -0.987685 1.028964 19 6 0 -5.328273 -1.169732 0.199172 20 6 0 -4.926284 -0.457382 -2.084267 21 6 0 -3.095450 2.682626 1.440589 22 6 0 2.407535 -1.381262 2.319686 23 6 0 -5.768434 -0.922586 -1.089971 24 6 0 3.965510 -0.570207 0.480993 25 6 0 -2.616711 3.854224 -0.237047 26 6 0 5.076654 -0.340236 1.311185 27 6 0 4.119189 -0.393348 -0.903982 28 6 0 6.298505 0.040606 0.780835 29 6 0 5.337730 -0.010887 -1.445836 30 6 0 6.439639 0.208056 -0.606425 31 6 0 7.696742 0.602400 -1.157688 32 1 0 -1.519127 -2.038144 0.952240 33 1 0 -0.376714 1.016234 1.149478 34 1 0 -1.842264 0.397993 1.931419 35 1 0 -0.174335 -2.089036 -1.794720 36 1 0 -1.811009 -2.672939 -1.441818 37 1 0 -0.411217 -3.472878 -0.714868 38 1 0 -1.087673 1.275954 -1.346080 39 1 0 -2.912863 0.122679 -2.529153 40 1 0 -5.993322 -1.533462 0.970831 41 1 0 -5.304933 -0.277754 -3.081988 42 1 0 -3.515885 2.281823 2.349863 43 1 0 3.086433 -1.468854 3.152255 44 1 0 -2.617527 4.653513 -0.962326 45 1 0 4.994206 -0.449328 2.385208 46 1 0 3.270755 -0.563038 -1.552525 47 1 0 7.143724 0.214488 1.434799 48 1 0 5.439902 0.118559 -2.516086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425069 0.000000 3 F 8.757254 4.692267 0.000000 4 O 4.669019 4.301418 6.321707 0.000000 5 N 5.117306 3.686775 6.276506 2.953753 0.000000 6 N 2.567715 5.354452 8.776100 3.195145 4.830058 7 N 5.985809 4.837451 6.679195 2.820962 1.361380 8 N 7.190037 5.079250 6.552363 4.818953 2.192893 9 N 9.368259 12.902134 15.927292 9.664724 11.148024 10 C 3.888108 2.915734 5.698564 1.418876 2.504248 11 C 2.842645 3.114379 6.394534 2.408962 3.873557 12 C 3.706773 3.000500 6.426323 2.421431 1.459654 13 C 5.032972 2.384561 4.154579 2.432263 2.966101 14 C 3.925274 4.116933 6.413564 2.839131 5.073017 15 C 1.762204 4.159495 7.870022 3.067596 4.333445 16 C 5.229386 1.365011 3.600538 3.752950 3.541517 17 C 6.282277 3.627793 3.624983 2.756845 3.707428 18 C 2.549638 6.273417 10.031909 4.476566 5.681478 19 C 6.527768 2.338172 2.354263 4.884973 4.588166 20 C 7.418652 4.120258 2.365118 4.147412 4.717561 21 C 5.992470 3.900839 6.202001 4.227546 1.345091 22 C 1.721371 6.007434 10.181250 5.211667 5.904048 23 C 7.492234 3.592474 1.357359 5.003144 5.060449 24 C 3.994947 7.662126 11.211320 5.283568 6.638255 25 C 7.121017 5.489174 6.797719 4.065776 2.101658 26 C 4.721018 8.695909 12.472379 6.582421 7.610107 27 C 4.996618 8.166689 11.230023 5.110764 6.907877 28 C 6.096160 9.987739 13.599180 7.525738 8.659876 29 C 6.314819 9.529862 12.465281 6.273616 8.047493 30 C 6.790128 10.371954 13.604838 7.399790 8.864224 31 C 8.213980 11.766795 14.877135 8.628743 10.107776 32 H 2.758679 2.357310 6.090719 3.317702 4.152338 33 H 3.314369 3.917575 7.479924 2.615066 2.074825 34 H 3.438540 2.345205 6.382292 3.368894 2.063285 35 H 4.409284 4.983160 6.977254 2.565685 5.245575 36 H 4.786535 3.928970 5.481030 3.119684 5.229108 37 H 3.814331 4.610003 7.089067 3.869247 5.977979 38 H 5.255161 4.657177 6.459941 0.974557 2.465388 39 H 6.512679 4.509273 4.501715 2.339453 3.891314 40 H 6.917194 2.568369 2.615253 5.856394 5.290802 41 H 8.375212 5.202202 2.606431 4.761311 5.504252 42 H 5.897335 3.513806 6.191812 4.895327 2.134594 43 H 2.448829 6.809435 11.130796 6.260156 6.737135 44 H 8.055076 6.496484 7.328545 4.668983 3.141962 45 H 4.456539 8.617716 12.662163 7.020181 7.722228 46 H 4.935789 7.614502 10.364119 4.294537 6.424668 47 H 6.789733 10.806373 14.558700 8.524065 9.472977 48 H 7.135121 10.046336 12.630540 6.482155 8.462755 6 7 8 9 10 6 N 0.000000 7 N 5.124157 0.000000 8 N 6.979039 2.254324 0.000000 9 N 7.631402 10.760566 12.726876 0.000000 10 C 3.268460 3.032757 4.541934 10.463552 0.000000 11 C 2.509464 4.507638 5.991401 10.085118 1.571851 12 C 3.594911 2.450683 3.621622 10.482727 1.553715 13 C 4.717447 3.517829 4.495458 11.926590 1.544074 14 C 3.057046 5.455887 7.097156 10.147041 2.574288 15 C 1.296902 4.930116 6.523718 8.889938 2.580813 16 C 5.554076 4.412653 4.798762 13.004867 2.587524 17 C 5.562829 3.809947 4.824857 12.359536 2.560605 18 C 1.383269 6.022353 7.764328 6.871584 4.483929 19 C 6.887041 5.349786 5.378305 14.312431 3.880455 20 C 6.895757 4.849930 5.398225 13.719469 3.858203 21 C 6.072322 2.206079 1.326174 12.323593 3.631660 22 C 2.315422 6.512575 7.957347 7.777197 4.851027 23 C 7.438319 5.502614 5.632119 14.609665 4.341206 24 C 2.465779 6.738001 8.609975 5.397407 5.602990 25 C 6.428856 1.323957 1.357904 11.785203 4.187077 26 C 3.753039 7.745975 9.482418 4.830096 6.827787 27 C 2.857493 6.758061 8.822911 4.831331 5.757523 28 C 4.892723 8.635406 10.438715 3.507754 7.946834 29 C 4.243113 7.757562 9.841032 3.507312 7.045284 30 C 5.097489 8.647938 10.611700 2.585028 8.050026 31 C 6.492426 9.786800 11.756735 1.156845 9.372018 32 H 3.328244 5.031729 6.164069 10.956042 2.149856 33 H 2.962603 2.737052 4.157855 9.500423 2.165270 34 H 4.069720 3.318748 3.926029 11.146194 2.197753 35 H 2.848985 5.368724 7.247334 9.387286 2.863818 36 H 4.095758 5.598594 7.074055 11.124060 2.787730 37 H 3.277391 6.451868 8.047706 10.168013 3.517252 38 H 3.824998 1.972887 4.097225 9.812868 1.957131 39 H 5.358237 3.644098 5.035475 11.692210 2.728074 40 H 7.607506 6.181817 5.936928 15.132715 4.740339 41 H 7.641062 5.418663 5.979942 14.148797 4.724389 42 H 6.422261 3.235166 2.151528 12.926379 4.028699 43 H 3.357939 7.379424 8.704588 7.747191 5.870770 44 H 7.135663 2.104138 2.153097 11.949089 5.028622 45 H 4.113683 8.017227 9.570093 5.624915 7.063768 46 H 2.490773 6.214006 8.360880 5.643378 5.065035 47 H 5.852943 9.483499 11.188540 3.493506 8.887095 48 H 4.870991 8.027712 10.184797 3.493336 7.416959 11 12 13 14 15 11 C 0.000000 12 C 2.562515 0.000000 13 C 2.542334 2.549786 0.000000 14 C 1.539233 3.930530 3.097682 0.000000 15 C 1.512302 2.926165 3.900302 2.502277 0.000000 16 C 3.174571 3.133186 1.395720 3.841653 4.507967 17 C 3.590516 3.658445 1.398976 3.661564 4.954366 18 C 3.695645 4.472251 5.958842 4.314939 2.231311 19 C 4.454464 4.437394 2.456266 4.860516 5.844912 20 C 4.764607 4.829480 2.446499 4.712943 6.204187 21 C 4.945728 2.544733 3.682733 6.179040 5.463549 22 C 3.928587 4.611585 6.227986 4.778138 2.448618 23 C 5.084154 5.112864 2.797231 5.198668 6.548324 24 C 4.966252 5.598214 7.109730 5.374454 3.597833 25 C 5.704427 3.500558 4.344352 6.656941 6.188068 26 C 6.194160 6.619381 8.350108 6.698956 4.743708 27 C 5.261961 5.995398 7.209754 5.371342 4.146368 28 C 7.390553 7.775469 9.474146 7.770124 5.994136 29 C 6.626590 7.250154 8.482505 6.655562 5.532881 30 C 7.585084 8.061389 9.541661 7.759424 6.332981 31 C 8.960317 9.388144 10.847836 9.065205 7.743333 32 H 1.091379 2.842432 2.642005 2.146442 2.103477 33 H 2.800773 1.090203 3.483074 4.161580 2.586055 34 H 2.788855 1.087684 2.843049 4.266979 3.143983 35 H 2.178309 4.219403 3.579550 1.089119 2.772268 36 H 2.179154 4.268050 2.725832 1.091516 3.455214 37 H 2.166608 4.721740 4.031262 1.091955 2.723122 38 H 3.238533 2.425416 2.777993 3.806250 3.776944 39 H 3.788901 3.891930 2.134933 3.684824 4.997783 40 H 5.160684 5.121065 3.429920 5.630767 6.476824 41 H 5.645668 5.731823 3.428536 5.417713 7.061898 42 H 5.132062 2.883824 3.964703 6.448068 5.647659 43 H 4.957949 5.496897 7.226595 5.808399 3.505109 44 H 6.557340 4.483709 5.155325 7.383326 7.027058 45 H 6.378632 6.694565 8.566030 7.043730 4.874763 46 H 4.624065 5.529179 6.439186 4.557859 3.750679 47 H 8.322999 8.610721 10.421452 8.764668 6.884837 48 H 7.090205 7.756373 8.776402 6.948495 6.161603 16 17 18 19 20 16 C 0.000000 17 C 2.368753 0.000000 18 C 6.676127 6.888303 0.000000 19 C 1.385270 2.785053 8.035315 0.000000 20 C 2.755767 1.393190 8.219223 2.425516 0.000000 21 C 3.847421 4.359968 6.840245 4.622476 5.063222 22 C 6.676412 7.345538 1.373180 8.023967 8.604258 23 C 2.361862 2.383167 8.692899 1.384453 1.383566 24 C 7.963577 7.888469 1.474339 9.317363 9.255122 25 C 5.026290 4.469546 7.274046 5.725643 5.228412 26 C 9.125126 9.195948 2.515820 10.497006 10.564165 27 C 8.241193 7.757919 2.492567 9.543283 9.122377 28 C 10.338942 10.213601 3.787222 11.704068 11.595373 29 C 9.565433 8.935383 3.773361 10.854151 10.293539 30 C 10.545926 10.105056 4.286582 11.875649 11.480899 31 C 11.897733 11.333037 5.714749 13.214860 12.701279 32 H 2.751671 3.863119 4.311757 3.978799 4.829897 33 H 4.160743 4.512967 3.641984 5.495404 5.772975 34 H 2.920311 4.135751 4.798229 4.196510 5.135034 35 H 4.583144 3.887155 4.151025 5.602124 5.032609 36 H 3.379224 3.036855 5.380775 4.162165 3.876386 37 H 4.545862 4.658490 4.319936 5.506123 5.599492 38 H 4.070015 2.950813 4.982470 5.133407 4.276015 39 H 3.350737 1.081279 6.706139 3.866301 2.142022 40 H 2.152861 3.866677 8.672716 1.081688 3.410299 41 H 3.837881 2.164039 8.993113 3.400321 1.082169 42 H 3.754294 4.821735 7.113426 4.452354 5.399442 43 H 7.588908 8.382246 2.218112 8.922861 9.625377 44 H 5.923755 5.045597 7.978838 6.527435 5.719297 45 H 9.199781 9.536123 2.751067 10.575978 10.880827 46 H 7.544465 6.871220 2.686072 8.796579 8.214948 47 H 11.234307 11.208380 4.657864 12.609264 12.590486 48 H 9.944968 9.067218 4.637655 11.179710 10.391150 21 22 23 24 25 21 C 0.000000 22 C 6.897162 0.000000 23 C 5.152294 8.870322 0.000000 24 C 7.833193 2.542811 9.866193 0.000000 25 C 2.101497 7.693519 5.786082 7.963467 0.000000 26 C 8.714226 3.037270 11.122977 1.405968 8.898224 27 C 8.185942 3.781239 9.903523 1.404654 7.991184 28 C 9.780692 4.419210 12.249027 2.430198 9.749915 29 C 9.311551 4.964184 11.149202 2.430741 8.925995 30 C 10.061396 5.229333 12.269850 2.812381 9.769773 31 C 11.293795 6.633458 13.551426 4.240564 10.853076 32 H 5.000895 4.209522 4.844760 5.697206 6.110572 33 H 3.202052 3.856088 6.151813 4.671036 3.872238 34 H 2.651592 4.623558 5.127137 6.063941 4.153016 35 H 6.462886 4.908699 5.757710 4.962260 6.611648 36 H 6.216119 5.797711 4.341514 6.441029 6.686141 37 H 7.052754 4.639907 5.945121 5.386216 7.666743 38 H 3.711525 5.719713 5.177711 5.681652 3.196152 39 H 4.727105 7.353891 3.364240 7.540099 4.389292 40 H 5.137483 8.509816 2.161168 10.017291 6.472065 41 H 5.839466 9.480399 2.144476 9.935868 5.691526 42 H 1.078975 6.964625 5.212933 8.221801 3.158015 43 H 7.640698 1.077843 9.833797 2.952283 8.505785 44 H 3.144329 8.511249 6.406044 8.526828 1.079303 45 H 8.726052 2.750211 11.319685 2.167685 9.128135 46 H 7.747363 4.050760 9.058155 2.148938 7.476961 47 H 10.532446 5.075523 13.205727 3.409771 10.550300 48 H 9.750998 5.901644 11.346568 3.410384 9.168328 26 27 28 29 30 26 C 0.000000 27 C 2.413819 0.000000 28 C 1.385363 2.788609 0.000000 29 C 2.788870 1.387344 2.425655 0.000000 30 C 2.415694 2.415516 1.404438 1.402409 0.000000 31 C 3.721392 3.722200 2.455311 2.454402 1.428183 32 H 6.820268 6.159669 8.091103 7.541686 8.415272 33 H 5.621866 5.139724 6.756204 6.359678 7.085126 34 H 6.985779 6.648657 8.229440 7.945146 8.664101 35 H 6.346481 4.701395 7.284676 5.901125 7.101643 36 H 7.775631 6.375975 8.835594 7.628303 8.779021 37 H 6.635892 5.481227 7.720237 6.750562 7.777870 38 H 6.904495 5.485748 7.784952 6.553756 7.638581 39 H 8.876648 7.235829 9.788363 8.322482 9.548480 40 H 11.139299 10.347833 12.393659 11.685514 12.653029 41 H 11.273031 9.673218 12.233663 10.771002 12.012468 42 H 9.043549 8.720000 10.188579 9.902037 10.590213 43 H 2.936715 4.321615 4.268431 5.323199 5.308831 44 H 9.450228 8.417693 10.188874 9.234529 10.095594 45 H 1.082693 3.404050 2.124910 3.871322 3.386930 46 H 3.392896 1.081315 3.869912 2.142110 3.395808 47 H 2.143776 3.871327 1.082728 3.407414 2.159253 48 H 3.871749 2.145976 3.407779 1.082880 2.157380 31 32 33 34 35 31 C 0.000000 32 H 9.816135 0.000000 33 H 8.406841 3.266992 0.000000 34 H 10.028809 2.645368 1.772425 0.000000 35 H 8.342871 3.058896 4.283919 4.780315 0.000000 36 H 10.060115 2.493927 4.730964 4.561834 1.773185 37 H 9.085317 2.462758 4.860978 4.902486 1.771218 38 H 8.812214 4.056065 2.607821 3.475949 3.515483 39 H 10.708631 4.328020 4.556625 4.595507 3.595917 40 H 14.018215 4.502607 6.170830 4.678090 6.466649 41 H 13.172743 5.805712 6.623221 6.130331 5.591140 42 H 11.867872 4.960091 3.591244 2.554392 6.888246 43 H 6.642338 5.135693 4.709582 5.409955 5.957331 44 H 11.083043 7.046298 4.765581 5.204252 7.219698 45 H 4.578422 6.855745 5.702778 6.903710 6.846477 46 H 4.593855 5.602924 4.806137 6.261343 3.775709 47 H 2.679048 8.963939 7.568433 9.001571 8.324061 48 H 2.678184 8.068999 6.933628 8.537466 6.075649 36 37 38 39 40 36 H 0.000000 37 H 1.768553 0.000000 38 H 4.015736 4.838122 0.000000 39 H 3.195600 4.741086 2.461915 0.000000 40 H 4.960950 6.145145 6.109523 4.947921 0.000000 41 H 4.542529 6.305596 4.817952 2.487563 4.298375 42 H 6.467852 7.221366 4.535193 5.369389 4.753506 43 H 6.822043 5.586081 6.722510 8.414448 9.338347 44 H 7.386290 8.424208 3.727684 4.803190 7.308334 45 H 8.117976 6.926104 7.340869 9.327373 11.131108 46 H 5.503478 4.767155 4.735020 6.297710 9.650501 47 H 9.838669 8.677262 8.753051 10.810009 13.260941 48 H 7.843611 7.097775 6.731844 8.352777 12.066747 41 42 43 44 45 41 H 0.000000 42 H 6.265551 0.000000 43 H 10.521384 7.635576 0.000000 44 H 6.002709 4.171637 9.324608 0.000000 45 H 11.661558 8.937678 2.295080 9.756201 0.000000 46 H 8.715680 8.329487 4.794729 7.888765 4.299878 47 H 13.251895 10.896718 4.716450 10.987865 2.442203 48 H 10.767024 10.419371 6.339462 9.375614 4.954172 46 47 48 46 H 0.000000 47 H 4.952629 0.000000 48 H 2.469458 4.303685 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2701208 0.0616214 0.0587901 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 3073.3189003540 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.06D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.86D-07 NBFU= 803 Lowest energy guess from the checkpoint file: "/tmp/Gau-12418.chk" B after Tr= 0.000832 -0.006191 0.002212 Rot= 0.999987 -0.004949 -0.000459 0.000565 Ang= -0.57 deg. B after Tr= 0.008350 -0.004843 -0.012198 Rot= 0.999970 -0.007761 -0.000289 0.000771 Ang= -0.89 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1350 331. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2365 2258. Error on total polarization charges = 0.02052 SCF Done: E(RB3LYP) = -1795.82340998 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000067241 -0.000139480 0.000069592 2 9 0.000031303 0.000025235 0.000018581 3 9 0.000470800 0.000073611 0.000100086 4 8 -0.000019588 0.000121917 0.000115552 5 7 0.000179058 -0.000264808 -0.000345820 6 7 0.000297954 0.000012277 -0.000482620 7 7 0.000009253 -0.000076925 0.000057762 8 7 -0.000162084 -0.000134727 0.000043513 9 7 0.000110214 0.000072037 -0.000035109 10 6 -0.000064874 0.000212634 -0.000285817 11 6 0.000107356 -0.000271714 0.000002172 12 6 -0.000076616 0.000033332 0.000144476 13 6 0.000072021 -0.000025070 0.000271694 14 6 -0.000033934 0.000032523 -0.000027796 15 6 -0.000275024 0.000044404 0.000154653 16 6 -0.000166961 -0.000000874 -0.000124115 17 6 -0.000100300 0.000018761 -0.000090886 18 6 -0.000452128 -0.000104956 0.000216531 19 6 0.000379658 0.000023263 0.000170415 20 6 0.000287683 0.000074068 0.000024204 21 6 -0.000101502 0.000412173 0.000193760 22 6 0.000539284 0.000303588 -0.000116191 23 6 -0.000798514 -0.000120303 -0.000228093 24 6 0.000434697 0.000102752 0.000206929 25 6 0.000031097 0.000007167 0.000089285 26 6 -0.000316521 -0.000273023 0.000279417 27 6 -0.000028555 -0.000117508 0.000068004 28 6 0.000416270 0.000190987 -0.000276810 29 6 -0.000248407 0.000013314 -0.000254990 30 6 -0.000126210 -0.000008917 0.000309996 31 6 -0.000088169 -0.000124891 0.000052127 32 1 -0.000009651 0.000088674 -0.000068675 33 1 -0.000019089 -0.000020694 -0.000004243 34 1 -0.000035916 0.000044009 -0.000005725 35 1 -0.000006465 0.000000190 -0.000029424 36 1 0.000059521 -0.000041007 0.000032398 37 1 0.000018515 0.000020108 0.000020649 38 1 0.000004509 -0.000093265 -0.000049061 39 1 -0.000040006 -0.000023223 -0.000023674 40 1 -0.000057375 -0.000006476 -0.000023073 41 1 -0.000029692 -0.000002079 -0.000030298 42 1 0.000047011 -0.000012378 -0.000032216 43 1 0.000448587 0.000128009 0.000067850 44 1 0.000020378 -0.000041245 -0.000007167 45 1 -0.000581361 -0.000214501 -0.000009217 46 1 -0.000100606 0.000060643 -0.000139770 47 1 0.000029374 0.000026793 -0.000022482 48 1 0.000012245 -0.000024409 0.000003625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000798514 RMS 0.000186627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001062838 RMS 0.000171556 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 20 18 DE= 3.29D-05 DEPred=-1.94D-05 R=-1.70D+00 Trust test=-1.70D+00 RLast= 4.80D-01 DXMaxT set to 1.82D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.67329. Iteration 1 RMS(Cart)= 0.08485630 RMS(Int)= 0.00349150 Iteration 2 RMS(Cart)= 0.00638010 RMS(Int)= 0.00001373 Iteration 3 RMS(Cart)= 0.00003220 RMS(Int)= 0.00000190 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33008 0.00034 0.00078 0.00000 0.00078 3.33087 R2 3.25292 0.00023 0.00054 0.00000 0.00053 3.25345 R3 2.57950 0.00002 0.00017 0.00000 0.00017 2.57966 R4 2.56504 -0.00049 -0.00099 0.00000 -0.00099 2.56404 R5 2.68129 -0.00005 -0.00036 0.00000 -0.00036 2.68093 R6 1.84165 -0.00009 -0.00000 0.00000 -0.00000 1.84164 R7 2.57264 -0.00016 -0.00033 0.00000 -0.00033 2.57231 R8 2.75835 -0.00011 0.00009 0.00000 0.00009 2.75844 R9 2.54185 0.00029 0.00047 0.00000 0.00047 2.54232 R10 2.45079 0.00024 0.00028 0.00000 0.00028 2.45107 R11 2.61400 -0.00008 -0.00022 0.00000 -0.00022 2.61378 R12 2.50192 0.00004 -0.00006 0.00000 -0.00006 2.50185 R13 2.50611 -0.00015 -0.00022 0.00000 -0.00022 2.50589 R14 2.56607 0.00006 0.00014 0.00000 0.00015 2.56621 R15 2.18612 0.00013 0.00008 0.00000 0.00008 2.18620 R16 2.97037 0.00027 0.00083 0.00000 0.00083 2.97120 R17 2.93610 0.00006 0.00015 0.00000 0.00015 2.93624 R18 2.91788 -0.00007 -0.00024 0.00000 -0.00024 2.91764 R19 2.90873 -0.00000 -0.00013 0.00000 -0.00013 2.90860 R20 2.85784 0.00004 -0.00002 0.00000 -0.00002 2.85782 R21 2.06241 -0.00008 -0.00010 0.00000 -0.00010 2.06231 R22 2.06018 -0.00002 0.00006 0.00000 0.00006 2.06025 R23 2.05543 -0.00001 -0.00006 0.00000 -0.00006 2.05537 R24 2.63753 -0.00008 -0.00018 0.00000 -0.00018 2.63735 R25 2.64368 0.00011 0.00023 0.00000 0.00023 2.64391 R26 2.05814 0.00002 0.00003 0.00000 0.00003 2.05817 R27 2.06267 -0.00006 -0.00013 0.00000 -0.00013 2.06254 R28 2.06350 -0.00001 -0.00000 0.00000 -0.00000 2.06350 R29 2.61778 -0.00013 -0.00018 0.00000 -0.00018 2.61760 R30 2.63275 -0.00012 -0.00024 0.00000 -0.00024 2.63251 R31 2.04332 -0.00001 -0.00004 0.00000 -0.00004 2.04329 R32 2.59493 -0.00050 -0.00047 0.00000 -0.00047 2.59446 R33 2.78610 -0.00059 -0.00036 0.00000 -0.00036 2.78574 R34 2.61624 0.00019 0.00026 0.00000 0.00026 2.61650 R35 2.04409 0.00002 0.00005 0.00000 0.00005 2.04414 R36 2.61456 0.00010 0.00030 0.00000 0.00030 2.61486 R37 2.04500 0.00004 0.00008 0.00000 0.00008 2.04508 R38 2.03897 -0.00004 -0.00004 0.00000 -0.00004 2.03893 R39 2.03683 0.00032 0.00035 0.00000 0.00035 2.03718 R40 2.65689 -0.00063 -0.00051 0.00000 -0.00051 2.65639 R41 2.65441 -0.00005 -0.00010 0.00000 -0.00010 2.65431 R42 2.03959 -0.00003 -0.00003 0.00000 -0.00003 2.03956 R43 2.61796 0.00033 0.00030 0.00000 0.00029 2.61825 R44 2.04599 0.00006 -0.00006 0.00000 -0.00006 2.04593 R45 2.62170 -0.00011 -0.00010 0.00000 -0.00010 2.62160 R46 2.04339 0.00015 0.00019 0.00000 0.00019 2.04358 R47 2.65400 -0.00003 -0.00008 0.00000 -0.00008 2.65393 R48 2.04606 0.00001 0.00001 0.00000 0.00001 2.04607 R49 2.65017 0.00032 0.00035 0.00000 0.00035 2.65051 R50 2.04635 -0.00001 -0.00001 0.00000 -0.00001 2.04634 R51 2.69888 -0.00000 0.00000 0.00000 0.00000 2.69888 A1 1.55880 0.00004 -0.00000 0.00000 -0.00000 1.55880 A2 1.88982 0.00007 -0.00028 0.00000 -0.00028 1.88954 A3 2.10452 0.00006 0.00057 0.00000 0.00057 2.10509 A4 1.90582 -0.00002 -0.00012 0.00000 -0.00012 1.90570 A5 2.27284 -0.00004 -0.00045 0.00000 -0.00045 2.27239 A6 1.96661 -0.00036 -0.00048 0.00000 -0.00048 1.96613 A7 1.79764 -0.00004 0.00016 0.00000 0.00016 1.79780 A8 1.79867 -0.00008 -0.00003 0.00000 -0.00003 1.79865 A9 1.87103 0.00001 0.00008 0.00000 0.00008 1.87111 A10 1.90256 0.00003 -0.00013 0.00000 -0.00013 1.90243 A11 1.92470 -0.00002 0.00044 0.00000 0.00044 1.92514 A12 1.92230 -0.00002 -0.00014 0.00000 -0.00014 1.92215 A13 1.90857 0.00002 -0.00031 0.00000 -0.00031 1.90826 A14 1.93368 -0.00003 0.00007 0.00000 0.00007 1.93375 A15 1.94905 0.00008 0.00021 0.00000 0.00021 1.94926 A16 1.98257 0.00007 -0.00013 0.00000 -0.00013 1.98244 A17 1.85440 -0.00009 -0.00052 0.00000 -0.00052 1.85388 A18 1.92279 -0.00016 -0.00025 0.00000 -0.00025 1.92254 A19 1.88766 0.00003 0.00026 0.00000 0.00026 1.88792 A20 1.86159 0.00006 0.00046 0.00000 0.00046 1.86206 A21 1.96132 -0.00003 -0.00009 0.00000 -0.00009 1.96123 A22 1.88571 0.00005 0.00044 0.00000 0.00044 1.88615 A23 1.87249 -0.00005 -0.00040 0.00000 -0.00040 1.87209 A24 1.89707 -0.00004 -0.00016 0.00000 -0.00016 1.89692 A25 1.94423 0.00007 0.00028 0.00000 0.00028 1.94451 A26 1.90142 0.00000 -0.00005 0.00000 -0.00005 1.90136 A27 2.15107 0.00012 0.00039 0.00000 0.00039 2.15147 A28 2.10923 -0.00010 -0.00017 0.00000 -0.00017 2.10906 A29 2.02285 -0.00002 -0.00023 0.00000 -0.00023 2.02262 A30 1.93351 0.00003 0.00005 0.00000 0.00005 1.93356 A31 1.93218 0.00004 0.00029 0.00000 0.00029 1.93247 A32 1.91444 -0.00006 -0.00024 0.00000 -0.00024 1.91420 A33 1.89909 -0.00002 0.00019 0.00000 0.00019 1.89928 A34 1.89543 0.00000 -0.00021 0.00000 -0.00021 1.89522 A35 1.88821 -0.00001 -0.00009 0.00000 -0.00009 1.88812 A36 1.97695 -0.00005 -0.00002 0.00000 -0.00002 1.97693 A37 2.09943 0.00034 0.00088 0.00000 0.00088 2.10031 A38 2.20630 -0.00029 -0.00096 0.00000 -0.00096 2.20534 A39 2.08523 -0.00005 -0.00011 0.00000 -0.00011 2.08512 A40 2.03253 0.00003 -0.00003 0.00000 -0.00003 2.03251 A41 2.16542 0.00002 0.00014 0.00000 0.00014 2.16556 A42 2.13584 0.00003 0.00011 0.00000 0.00011 2.13595 A43 2.06373 0.00003 0.00030 0.00000 0.00030 2.06403 A44 2.08358 -0.00006 -0.00041 0.00000 -0.00041 2.08317 A45 1.99457 0.00065 0.00102 0.00000 0.00102 1.99559 A46 2.08129 0.00041 0.00066 0.00000 0.00066 2.08196 A47 2.20726 -0.00106 -0.00163 0.00000 -0.00163 2.20564 A48 2.04243 0.00007 0.00031 0.00000 0.00031 2.04274 A49 2.11274 0.00003 0.00012 0.00000 0.00012 2.11286 A50 2.12802 -0.00010 -0.00044 0.00000 -0.00044 2.12758 A51 2.06372 0.00003 0.00026 0.00000 0.00026 2.06398 A52 2.11882 0.00000 -0.00005 0.00000 -0.00005 2.11877 A53 2.10065 -0.00003 -0.00021 0.00000 -0.00021 2.10044 A54 1.92600 0.00004 0.00002 0.00000 0.00002 1.92602 A55 2.14764 -0.00006 -0.00031 0.00000 -0.00031 2.14732 A56 2.20952 0.00002 0.00030 0.00000 0.00030 2.20982 A57 1.92776 -0.00029 -0.00049 0.00000 -0.00048 1.92727 A58 2.09955 0.00049 0.00156 0.00000 0.00158 2.10113 A59 2.25573 -0.00020 -0.00097 0.00000 -0.00096 2.25477 A60 2.06521 0.00007 0.00031 0.00000 0.00031 2.06552 A61 2.08187 0.00006 0.00027 0.00000 0.00027 2.08214 A62 2.13611 -0.00013 -0.00059 0.00000 -0.00059 2.13552 A63 2.12420 -0.00101 -0.00152 0.00000 -0.00152 2.12268 A64 2.09306 0.00044 0.00047 0.00000 0.00047 2.09353 A65 2.06592 0.00056 0.00105 0.00000 0.00105 2.06698 A66 1.99661 0.00010 -0.00003 0.00000 -0.00003 1.99658 A67 2.12731 -0.00009 -0.00014 0.00000 -0.00014 2.12717 A68 2.15925 -0.00001 0.00017 0.00000 0.00017 2.15942 A69 2.11291 -0.00017 -0.00028 0.00000 -0.00028 2.11263 A70 2.10492 -0.00055 -0.00219 0.00000 -0.00219 2.10273 A71 2.06533 0.00071 0.00249 0.00000 0.00250 2.06783 A72 2.11286 -0.00026 -0.00060 0.00000 -0.00059 2.11226 A73 2.07804 0.00020 0.00039 0.00000 0.00039 2.07843 A74 2.09229 0.00006 0.00021 0.00000 0.00021 2.09250 A75 2.09387 -0.00022 -0.00062 0.00000 -0.00062 2.09325 A76 2.09604 0.00015 0.00064 0.00000 0.00065 2.09669 A77 2.09326 0.00007 -0.00001 0.00000 -0.00001 2.09324 A78 2.09369 -0.00014 -0.00032 0.00000 -0.00032 2.09337 A79 2.09652 0.00008 0.00052 0.00000 0.00052 2.09704 A80 2.09298 0.00006 -0.00020 0.00000 -0.00020 2.09278 A81 2.08708 0.00022 0.00080 0.00000 0.00080 2.08788 A82 2.09745 -0.00017 -0.00048 0.00000 -0.00048 2.09697 A83 2.09865 -0.00006 -0.00031 0.00000 -0.00031 2.09833 A84 3.14153 -0.00003 -0.00029 0.00000 -0.00029 3.14124 A85 3.14291 -0.00007 -0.00115 0.00000 -0.00115 3.14176 D1 0.00928 0.00005 -0.00010 0.00000 -0.00010 0.00918 D2 3.11903 -0.00002 -0.00329 0.00000 -0.00329 3.11575 D3 -0.00211 -0.00007 -0.00224 0.00000 -0.00224 -0.00435 D4 -3.12666 -0.00002 -0.01412 0.00000 -0.01411 -3.14077 D5 -2.76443 -0.00001 -0.00547 0.00000 -0.00547 -2.76989 D6 -0.68398 -0.00002 -0.00566 0.00000 -0.00566 -0.68964 D7 1.44251 -0.00004 -0.00539 0.00000 -0.00539 1.43712 D8 3.13830 -0.00002 0.00219 0.00000 0.00219 3.14049 D9 -0.00191 -0.00004 -0.00090 0.00000 -0.00090 -0.00281 D10 -1.01805 0.00005 0.00692 0.00000 0.00692 -1.01114 D11 1.07477 0.00001 0.00696 0.00000 0.00696 1.08173 D12 3.12237 0.00002 0.00691 0.00000 0.00691 3.12928 D13 2.12183 0.00008 0.01074 0.00000 0.01074 2.13257 D14 -2.06852 0.00004 0.01078 0.00000 0.01078 -2.05775 D15 -0.02092 0.00004 0.01073 0.00000 0.01073 -0.01020 D16 -0.00241 0.00008 0.00138 0.00000 0.00138 -0.00104 D17 -3.13710 0.00001 -0.00005 0.00000 -0.00005 -3.13715 D18 3.14073 0.00005 -0.00210 0.00000 -0.00211 3.13863 D19 0.00605 -0.00001 -0.00353 0.00000 -0.00353 0.00251 D20 -0.01376 -0.00002 0.00244 0.00000 0.00244 -0.01132 D21 -3.12120 0.00005 0.00581 0.00000 0.00581 -3.11539 D22 0.01231 -0.00003 -0.00430 0.00000 -0.00430 0.00801 D23 -3.14062 -0.00005 0.00368 0.00000 0.00367 -3.13695 D24 0.00570 -0.00001 0.00015 0.00000 0.00015 0.00585 D25 -3.13994 0.00003 0.00067 0.00000 0.00067 -3.13927 D26 0.00550 -0.00008 -0.00120 0.00000 -0.00120 0.00430 D27 3.13988 -0.00001 0.00029 0.00000 0.00029 3.14017 D28 -0.00713 0.00006 0.00064 0.00000 0.00064 -0.00648 D29 3.13859 0.00001 0.00011 0.00000 0.00011 3.13870 D30 -0.91135 0.00001 -0.00378 0.00000 -0.00378 -0.91513 D31 1.27620 -0.00008 -0.00405 0.00000 -0.00405 1.27215 D32 -2.96585 -0.00002 -0.00389 0.00000 -0.00389 -2.96975 D33 -2.97905 -0.00003 -0.00359 0.00000 -0.00359 -2.98264 D34 -0.79150 -0.00011 -0.00386 0.00000 -0.00386 -0.79536 D35 1.24963 -0.00005 -0.00370 0.00000 -0.00370 1.24593 D36 1.17528 0.00000 -0.00338 0.00000 -0.00338 1.17189 D37 -2.92036 -0.00008 -0.00365 0.00000 -0.00365 -2.92401 D38 -0.87923 -0.00002 -0.00349 0.00000 -0.00349 -0.88272 D39 1.14085 0.00002 0.00102 0.00000 0.00102 1.14187 D40 -0.94537 0.00000 0.00064 0.00000 0.00064 -0.94473 D41 -3.04052 -0.00002 0.00063 0.00000 0.00063 -3.03989 D42 -3.09410 0.00004 0.00096 0.00000 0.00096 -3.09314 D43 1.10287 0.00002 0.00057 0.00000 0.00057 1.10345 D44 -0.99228 -0.00000 0.00057 0.00000 0.00057 -0.99171 D45 -0.98019 0.00003 0.00052 0.00000 0.00052 -0.97967 D46 -3.06640 0.00002 0.00013 0.00000 0.00013 -3.06627 D47 1.12163 -0.00000 0.00013 0.00000 0.00013 1.12176 D48 -3.10530 0.00001 0.00200 0.00000 0.00200 -3.10329 D49 0.04518 0.00002 0.00292 0.00000 0.00292 0.04811 D50 1.12466 -0.00000 0.00183 0.00000 0.00183 1.12650 D51 -2.00804 0.00000 0.00275 0.00000 0.00275 -2.00529 D52 -0.99733 0.00003 0.00217 0.00000 0.00217 -0.99516 D53 2.15315 0.00003 0.00309 0.00000 0.00309 2.15624 D54 1.13716 0.00002 -0.00557 0.00000 -0.00557 1.13159 D55 -0.97129 -0.00001 -0.00603 0.00000 -0.00603 -0.97732 D56 -3.05377 0.00001 -0.00595 0.00000 -0.00595 -3.05972 D57 -1.08311 -0.00002 -0.00536 0.00000 -0.00536 -1.08848 D58 3.09162 -0.00004 -0.00583 0.00000 -0.00583 3.08579 D59 1.00915 -0.00003 -0.00575 0.00000 -0.00575 1.00340 D60 -3.11161 -0.00002 -0.00593 0.00000 -0.00593 -3.11754 D61 1.06313 -0.00005 -0.00640 0.00000 -0.00640 1.05673 D62 -1.01935 -0.00003 -0.00632 0.00000 -0.00632 -1.02566 D63 1.93095 -0.00002 -0.00551 0.00000 -0.00551 1.92544 D64 -1.24698 -0.00010 -0.00912 0.00000 -0.00912 -1.25610 D65 -2.15073 0.00002 -0.00553 0.00000 -0.00553 -2.15626 D66 0.95452 -0.00006 -0.00914 0.00000 -0.00914 0.94538 D67 -0.10598 0.00000 -0.00510 0.00000 -0.00510 -0.11107 D68 2.99927 -0.00007 -0.00870 0.00000 -0.00870 2.99057 D69 0.00616 0.00002 0.00072 0.00000 0.00072 0.00688 D70 -3.13644 0.00002 0.00088 0.00000 0.00088 -3.13555 D71 3.13927 0.00001 -0.00016 0.00000 -0.00016 3.13911 D72 -0.00333 0.00001 0.00001 0.00000 0.00001 -0.00332 D73 3.13628 -0.00001 -0.00081 0.00000 -0.00081 3.13547 D74 0.00326 0.00000 -0.00038 0.00000 -0.00039 0.00287 D75 0.00295 -0.00001 0.00004 0.00000 0.00004 0.00299 D76 -3.13007 0.00001 0.00047 0.00000 0.00047 -3.12960 D77 -3.14096 -0.00001 0.00016 0.00000 0.00016 -3.14079 D78 0.00124 -0.00001 0.00011 0.00000 0.00011 0.00134 D79 0.00162 -0.00001 0.00000 0.00000 0.00000 0.00162 D80 -3.13938 -0.00000 -0.00006 0.00000 -0.00006 -3.13943 D81 -0.00096 -0.00000 -0.00009 0.00000 -0.00009 -0.00105 D82 -3.14062 0.00001 0.00016 0.00000 0.00016 -3.14047 D83 3.13196 -0.00002 -0.00052 0.00000 -0.00052 3.13145 D84 -0.00770 -0.00001 -0.00027 0.00000 -0.00027 -0.00797 D85 -0.00499 0.00007 0.00412 0.00000 0.00412 -0.00087 D86 3.11761 0.00002 0.01736 0.00000 0.01736 3.13497 D87 -3.13428 0.00008 -0.00453 0.00000 -0.00453 -3.13882 D88 -0.01169 0.00004 0.00871 0.00000 0.00871 -0.00298 D89 2.98236 0.00013 0.15388 0.00000 0.15388 3.13624 D90 -0.15962 0.00011 0.15479 0.00000 0.15479 -0.00483 D91 -0.17208 0.00012 0.16292 0.00000 0.16292 -0.00916 D92 2.96912 0.00010 0.16383 0.00000 0.16383 3.13295 D93 -3.14124 -0.00000 -0.00009 0.00000 -0.00009 -3.14133 D94 0.00063 -0.00000 -0.00005 0.00000 -0.00005 0.00058 D95 -0.00026 -0.00001 -0.00003 0.00000 -0.00003 -0.00029 D96 -3.14157 -0.00000 0.00001 0.00000 0.00001 -3.14156 D97 3.14095 0.00001 0.00013 0.00000 0.00013 3.14108 D98 -0.00093 0.00001 0.00010 0.00000 0.00010 -0.00084 D99 -0.00256 -0.00000 -0.00011 0.00000 -0.00011 -0.00267 D100 3.13875 -0.00000 -0.00015 0.00000 -0.00015 3.13860 D101 3.13181 0.00002 0.00886 0.00000 0.00886 3.14067 D102 -0.01871 0.00002 0.01817 0.00000 0.01817 -0.00054 D103 -0.00940 0.00004 0.00796 0.00000 0.00796 -0.00144 D104 3.12327 0.00004 0.01727 0.00000 0.01727 3.14054 D105 -3.13299 -0.00001 -0.00765 0.00000 -0.00764 -3.14063 D106 0.00494 0.00004 -0.00462 0.00000 -0.00462 0.00032 D107 0.00823 -0.00003 -0.00676 0.00000 -0.00676 0.00147 D108 -3.13703 0.00001 -0.00374 0.00000 -0.00374 -3.14077 D109 0.00466 -0.00003 -0.00406 0.00000 -0.00406 0.00060 D110 3.14063 -0.00002 0.00131 0.00000 0.00130 -3.14125 D111 -3.12820 -0.00003 -0.01318 0.00000 -0.01317 -3.14138 D112 0.00776 -0.00001 -0.00781 0.00000 -0.00781 -0.00004 D113 -0.00234 0.00001 0.00168 0.00000 0.00168 -0.00066 D114 3.13878 0.00000 0.00263 0.00000 0.00263 3.14142 D115 -3.14024 -0.00003 -0.00137 0.00000 -0.00137 3.14158 D116 0.00089 -0.00004 -0.00041 0.00000 -0.00041 0.00047 D117 0.00144 0.00001 -0.00120 0.00000 -0.00120 0.00024 D118 3.14004 0.00003 0.00082 0.00000 0.00082 3.14087 D119 -3.13454 -0.00001 -0.00655 0.00000 -0.00655 -3.14109 D120 0.00406 0.00001 -0.00453 0.00000 -0.00453 -0.00047 D121 -0.00259 0.00000 0.00238 0.00000 0.00238 -0.00021 D122 -3.14119 -0.00001 0.00035 0.00000 0.00036 -3.14083 D123 3.13947 0.00001 0.00143 0.00000 0.00143 3.14090 D124 0.00087 -0.00001 -0.00060 0.00000 -0.00060 0.00028 Item Value Threshold Converged? Maximum Force 0.001063 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.586386 0.001800 NO RMS Displacement 0.087029 0.001200 NO Predicted change in Energy=-3.164875D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747246 -1.740318 2.536000 2 9 0 -3.574227 -1.153955 1.747893 3 9 0 -7.067471 -1.181538 -1.384607 4 8 0 -0.923086 0.303454 -1.309881 5 7 0 -2.131658 2.075080 0.721690 6 7 0 1.559648 -1.014460 0.210342 7 7 0 -1.816802 2.810066 -0.379920 8 7 0 -3.442233 3.831583 0.801827 9 7 0 8.712238 0.922430 -1.611033 10 6 0 -1.588026 -0.203474 -0.163779 11 6 0 -0.889417 -1.559444 0.217521 12 6 0 -1.443309 0.817912 0.998160 13 6 0 -3.076124 -0.466426 -0.480320 14 6 0 -0.812891 -2.517518 -0.984669 15 6 0 0.481590 -1.382291 0.830694 16 6 0 -3.991032 -0.925922 0.468139 17 6 0 -3.582646 -0.260919 -1.768216 18 6 0 2.665225 -0.976168 1.040606 19 6 0 -5.327393 -1.173858 0.200984 20 6 0 -4.917484 -0.494688 -2.090999 21 6 0 -3.102540 2.702968 1.409501 22 6 0 2.410161 -1.340008 2.339645 23 6 0 -5.763023 -0.947526 -1.093655 24 6 0 3.969542 -0.570265 0.486423 25 6 0 -2.632224 3.849013 -0.287986 26 6 0 5.123309 -0.508093 1.287014 27 6 0 4.079801 -0.233460 -0.872735 28 6 0 6.343530 -0.126021 0.753399 29 6 0 5.296387 0.150436 -1.417818 30 6 0 6.439827 0.207114 -0.607511 31 6 0 7.695160 0.602415 -1.162114 32 1 0 -1.517066 -2.021449 0.981457 33 1 0 -0.384827 1.036358 1.141374 34 1 0 -1.851193 0.423922 1.926271 35 1 0 -0.174350 -2.107253 -1.765798 36 1 0 -1.806334 -2.696420 -1.399788 37 1 0 -0.399486 -3.476298 -0.664977 38 1 0 -1.091509 1.261946 -1.361689 39 1 0 -2.904166 0.084125 -2.536157 40 1 0 -5.994882 -1.527996 0.975032 41 1 0 -5.292167 -0.331306 -3.093047 42 1 0 -3.518571 2.315391 2.326476 43 1 0 3.087943 -1.400259 3.175783 44 1 0 -2.636792 4.637016 -1.025475 45 1 0 5.075942 -0.759631 2.338984 46 1 0 3.198705 -0.276872 -1.498229 47 1 0 7.222954 -0.083537 1.383579 48 1 0 5.365323 0.406962 -2.467609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431711 0.000000 3 F 8.760890 4.692129 0.000000 4 O 4.664528 4.301462 6.321728 0.000000 5 N 5.112443 3.682494 6.277284 2.954080 0.000000 6 N 2.568181 5.360988 8.774904 3.195613 4.840710 7 N 5.981884 4.830072 6.671718 2.818982 1.361207 8 N 7.183674 5.076224 6.561571 4.822148 2.193019 9 N 9.366387 12.905463 15.920966 9.659880 11.151694 10 C 3.886412 2.915973 5.698363 1.418686 2.504276 11 C 2.843717 3.116836 6.393589 2.409249 3.873902 12 C 3.702435 2.998528 6.427019 2.421229 1.459703 13 C 5.033801 2.384478 4.154512 2.432378 2.965821 14 C 3.928509 4.117181 6.408164 2.841793 5.073733 15 C 1.762619 4.164498 7.869954 3.065438 4.335247 16 C 5.233601 1.365100 3.600344 3.753001 3.539431 17 C 6.281948 3.627755 3.624734 2.757145 3.709702 18 C 2.549269 6.281929 10.032408 4.476405 5.694025 19 C 6.532566 2.338144 2.354151 4.884986 4.586879 20 C 7.419561 4.120203 2.364993 4.147577 4.719719 21 C 5.986037 3.900366 6.214266 4.231162 1.345340 22 C 1.721654 6.016451 10.184335 5.208699 5.908361 23 C 7.495767 3.592748 1.356834 5.003668 5.061466 24 C 3.994118 7.670752 11.211157 5.284686 6.654160 25 C 7.115921 5.482870 6.795619 4.066499 2.101630 26 C 4.714687 8.733652 12.498248 6.630337 7.721847 27 C 4.999602 8.142429 11.199220 5.050569 6.815700 28 C 6.091143 10.020358 13.621312 7.566061 8.756407 29 C 6.316828 9.508468 12.435443 6.222291 7.966028 30 C 6.788198 10.376980 13.600710 7.396965 8.872791 31 C 8.212061 11.770814 14.871693 8.624696 10.113546 32 H 2.760932 2.360484 6.091856 3.317863 4.150513 33 H 3.307038 3.916326 7.480466 2.614483 2.075210 34 H 3.436217 2.343151 6.383492 3.368764 2.063007 35 H 4.414686 4.981362 6.965441 2.565146 5.245051 36 H 4.788040 3.925881 5.474912 3.128491 5.231990 37 H 3.817706 4.614564 7.088428 3.869959 5.978383 38 H 5.252294 4.655101 6.456256 0.974555 2.466488 39 H 6.510621 4.509424 4.501230 2.340200 3.895412 40 H 6.923727 2.568422 2.615029 5.856462 5.288746 41 H 8.375321 5.202189 2.606408 4.761457 5.507425 42 H 5.889811 3.517701 6.212515 4.899748 2.134623 43 H 2.450270 6.817920 11.134514 6.253972 6.733853 44 H 8.050230 6.488890 7.322257 4.668772 3.141856 45 H 4.442766 8.679303 12.708486 7.101599 7.912062 46 H 4.942301 7.561693 10.306585 4.166703 6.234781 47 H 6.782904 10.856225 14.597420 8.588507 9.623226 48 H 7.139577 10.006122 12.580563 6.394930 8.316187 6 7 8 9 10 6 N 0.000000 7 N 5.135739 0.000000 8 N 6.989478 2.254340 0.000000 9 N 7.630760 10.767520 12.728559 0.000000 10 C 3.271928 3.029931 4.544465 10.462200 0.000000 11 C 2.508979 4.506617 5.993451 10.084398 1.572291 12 C 3.604995 2.450976 3.621666 10.485892 1.553793 13 C 4.718870 3.511606 4.500091 11.923628 1.543949 14 C 3.052241 5.454972 7.100429 10.146608 2.574781 15 C 1.297053 4.931942 6.525466 8.889169 2.581065 16 C 5.557369 4.405008 4.800665 13.004324 2.587604 17 C 5.561088 3.804803 4.834605 12.352700 2.560474 18 C 1.383151 6.036724 7.776409 6.870387 4.487510 19 C 6.888892 5.341662 5.382312 14.310453 3.880408 20 C 6.893444 4.843906 5.409383 13.711598 3.858014 21 C 6.082207 2.206042 1.326059 12.324078 3.635433 22 C 2.315877 6.518157 7.959947 7.774487 4.852251 23 C 7.438171 5.495596 5.640816 14.604711 4.341530 24 C 2.465993 6.757142 8.626132 5.396353 5.607482 25 C 6.439991 1.323924 1.357980 11.790341 4.186696 26 C 3.757035 7.871086 9.614401 4.829646 6.873108 27 C 2.852050 6.654009 8.712619 4.831215 5.712073 28 C 4.895893 8.746201 10.555858 3.507216 7.984785 29 C 4.239234 7.664745 9.738642 3.507327 7.006640 30 C 5.096791 8.660201 10.619704 2.585069 8.050584 31 C 6.491720 9.796069 11.761212 1.156886 9.371428 32 H 3.327884 5.028592 6.164132 10.955641 2.149799 33 H 2.975509 2.740607 4.156478 9.505015 2.165247 34 H 4.080096 3.318642 3.925295 11.151103 2.197997 35 H 2.847117 5.366408 7.248554 9.390121 2.861699 36 H 4.092840 5.600146 7.080826 11.125694 2.791085 37 H 3.265736 6.450459 8.050773 10.162053 3.517841 38 H 3.831702 1.971445 4.099968 9.812793 1.956776 39 H 5.354977 3.641768 5.047285 11.683298 2.728207 40 H 7.610479 6.173413 5.938948 15.132471 4.740425 41 H 7.637175 5.413635 5.993492 14.138302 4.724152 42 H 6.430726 3.235012 2.151562 12.924279 4.033988 43 H 3.358328 7.377423 8.697760 7.742169 5.869382 44 H 7.146784 2.104013 2.153250 11.955814 5.027203 45 H 4.118299 8.224664 9.798031 5.626243 7.140140 46 H 2.479871 5.994591 8.140745 5.643589 4.969803 47 H 5.857998 9.654017 11.375975 3.492511 8.946623 48 H 4.865699 7.855970 9.999514 3.493032 7.350464 11 12 13 14 15 11 C 0.000000 12 C 2.562813 0.000000 13 C 2.542314 2.549806 0.000000 14 C 1.539163 3.931174 3.095735 0.000000 15 C 1.512291 2.928169 3.900628 2.501992 0.000000 16 C 3.175560 3.132535 1.395625 3.839845 4.510440 17 C 3.589262 3.659710 1.399098 3.657558 4.952759 18 C 3.695018 4.483367 5.961220 4.309848 2.230978 19 C 4.454726 4.437201 2.456186 4.857152 5.846731 20 C 4.763223 4.830705 2.446567 4.707812 6.202752 21 C 4.948423 2.544737 3.690146 6.182881 5.465377 22 C 3.929221 4.615781 6.230143 4.777621 2.449104 23 C 5.083863 5.113941 2.797689 5.194281 6.548842 24 C 4.965910 5.611404 7.112439 5.369131 3.597738 25 C 5.704763 3.500752 4.342471 6.657932 6.189816 26 C 6.196937 6.705385 8.387843 6.666093 4.745314 27 C 5.257377 5.925400 7.170462 5.400730 4.143502 28 C 7.393064 7.847660 9.506199 7.743029 5.995543 29 C 6.622854 7.190686 8.447388 6.680485 5.530582 30 C 7.584143 8.068152 9.540606 7.756790 6.332080 31 C 8.959463 9.392807 10.845636 9.063796 7.742476 32 H 1.091325 2.840368 2.643020 2.146532 2.103777 33 H 2.801126 1.090235 3.483006 4.163332 2.587869 34 H 2.789010 1.087652 2.843388 4.266581 3.147153 35 H 2.178296 4.219752 3.572823 1.089135 2.774455 36 H 2.179252 4.269949 2.725924 1.091448 3.454935 37 H 2.166371 4.721846 4.032099 1.091955 2.719961 38 H 3.239597 2.426894 2.775387 3.808427 3.777985 39 H 3.787252 3.894090 2.135214 3.680909 4.994938 40 H 5.161452 5.120609 3.429887 5.627843 6.479718 41 H 5.643792 5.733444 3.428621 5.411903 7.059503 42 H 5.135610 2.883328 3.976477 6.453015 5.649027 43 H 4.959440 5.494958 7.227368 5.811552 3.506115 44 H 6.557017 4.483866 5.151245 7.383470 7.028636 45 H 6.381678 6.840108 8.630795 6.986787 4.875523 46 H 4.615358 5.383196 6.359682 4.623542 3.745471 47 H 8.327577 8.721540 10.473382 8.723970 6.887556 48 H 7.085086 7.651006 8.716086 6.994428 6.158821 16 17 18 19 20 16 C 0.000000 17 C 2.368606 0.000000 18 C 6.681019 6.887450 0.000000 19 C 1.385173 2.784843 8.039030 0.000000 20 C 2.755624 1.393065 8.218045 2.425383 0.000000 21 C 3.852847 4.371844 6.851222 4.630364 5.076665 22 C 6.682012 7.345250 1.372931 8.029398 8.604624 23 C 2.362122 2.383381 8.694323 1.384590 1.383724 24 C 7.968536 7.887625 1.474149 9.320880 9.253542 25 C 5.021762 4.470562 7.287695 5.721212 5.228863 26 C 9.160587 9.229798 2.514356 10.528052 10.593804 27 C 8.210712 7.714644 2.492692 9.514858 9.083146 28 C 10.369397 10.242349 3.786181 11.730882 11.620540 29 C 9.537900 8.895461 3.773076 10.827695 10.256341 30 C 10.547209 10.100310 4.285332 11.875530 11.475268 31 C 11.897925 11.327030 5.713505 13.213632 12.694300 32 H 2.753940 3.863521 4.311342 3.980722 4.830511 33 H 4.160350 4.513833 3.655576 5.495303 5.773848 34 H 2.920127 4.137169 4.810685 4.196842 5.136579 35 H 4.577454 3.876266 4.149512 5.594043 5.020303 36 H 3.375903 3.036888 5.376768 4.156744 3.873584 37 H 4.548360 4.657071 4.307217 5.507757 5.597843 38 H 4.067219 2.947905 4.989312 5.130088 4.272673 39 H 3.350711 1.081260 6.703400 3.866069 2.141644 40 H 2.152869 3.866494 8.677918 1.081714 3.410141 41 H 3.837781 2.163930 8.990163 3.400261 1.082211 42 H 3.765999 4.838180 7.122300 4.468156 5.419187 43 H 7.593959 8.380810 2.217548 8.928525 9.625274 44 H 5.917020 5.043418 7.992992 6.519953 5.715880 45 H 9.259468 9.596299 2.746676 10.628830 10.934510 46 H 7.481992 6.786742 2.686876 8.739924 8.140722 47 H 11.282780 11.257276 4.656963 12.653005 12.634554 48 H 9.896291 9.000076 4.638012 11.133488 10.329130 21 22 23 24 25 21 C 0.000000 22 C 6.899326 0.000000 23 C 5.164308 8.873699 0.000000 24 C 7.847322 2.541378 9.867208 0.000000 25 C 2.101447 7.697794 5.784271 7.982045 0.000000 26 C 8.831223 3.026761 11.152260 1.405699 9.034007 27 C 8.088092 3.785701 9.871164 1.404602 7.877804 28 C 9.882403 4.411500 12.274164 2.429908 9.871653 29 C 9.222317 4.966916 11.118505 2.430240 8.821500 30 C 10.067492 5.226617 12.266991 2.811285 9.780983 31 C 11.296718 6.630726 13.547313 4.239468 10.860909 32 H 5.001707 4.210956 4.846396 5.696828 6.108796 33 H 3.199288 3.859395 6.152735 4.687294 3.873615 34 H 2.650844 4.630493 5.128668 6.078036 4.152613 35 H 6.464910 4.911520 5.747174 4.960512 6.610763 36 H 6.222994 5.796727 4.336788 6.437318 6.690358 37 H 7.056436 4.635257 5.945249 5.372071 7.667295 38 H 3.714874 5.721166 5.174615 5.690936 3.196804 39 H 4.739822 7.351440 3.364250 7.537379 4.393473 40 H 5.143488 8.517174 2.161058 10.022261 6.466445 41 H 5.854420 9.479319 2.144528 9.932218 5.693745 42 H 1.078953 6.965054 5.232733 8.233143 3.158009 43 H 7.634022 1.078028 9.837309 2.949366 8.501344 44 H 3.144292 8.515902 6.400397 8.546652 1.079286 45 H 8.929787 2.728227 11.371081 2.166094 9.357157 46 H 7.552485 4.059721 8.995889 2.149213 7.244815 47 H 10.694910 5.065150 13.248349 3.409763 10.741676 48 H 9.592097 5.907163 11.294355 3.410204 8.975479 26 27 28 29 30 26 C 0.000000 27 C 2.414301 0.000000 28 C 1.385519 2.789324 0.000000 29 C 2.789217 1.387290 2.426339 0.000000 30 C 2.415360 2.415403 1.404397 1.402592 0.000000 31 C 3.721004 3.721995 2.454936 2.454339 1.428183 32 H 6.817491 6.161156 8.089105 7.542993 8.414479 33 H 5.722421 5.059839 6.839038 6.293688 7.093810 34 H 7.065478 6.591151 8.296478 7.895924 8.672259 35 H 6.319982 4.733547 7.263223 5.928509 7.102483 36 H 7.747750 6.402386 8.812687 7.652030 8.778234 37 H 6.566717 5.533820 7.661880 6.794331 7.768335 38 H 6.983741 5.405346 7.853653 6.484121 7.642152 39 H 8.911100 7.186350 9.817598 8.276723 9.541751 40 H 11.169230 10.324209 12.419785 11.663431 12.654526 41 H 11.300368 9.631881 12.256702 10.731074 12.004477 42 H 9.150663 8.629417 10.280861 9.818872 10.593526 43 H 2.916526 4.328475 4.253290 5.327574 5.303969 44 H 9.593692 8.298041 10.319743 9.122426 10.108597 45 H 1.082662 3.403571 2.126575 3.871742 3.387715 46 H 3.393397 1.081414 3.870725 2.142272 3.395952 47 H 2.144313 3.872059 1.082736 3.407965 2.159214 48 H 3.872091 2.146236 3.408204 1.082875 2.157420 31 32 33 34 35 31 C 0.000000 32 H 9.815532 0.000000 33 H 8.413117 3.264617 0.000000 34 H 10.035080 2.642755 1.772391 0.000000 35 H 8.344814 3.059029 4.286986 4.780170 0.000000 36 H 10.060676 2.491904 4.734112 4.560834 1.773261 37 H 9.077793 2.465018 4.860780 4.902421 1.771094 38 H 8.813647 4.056121 2.610673 3.477080 3.515108 39 H 10.700576 4.327944 4.558295 4.597551 3.584339 40 H 14.018676 4.504928 6.170599 4.678140 6.459588 41 H 13.163244 5.805993 6.624410 6.132228 5.577421 42 H 11.868121 4.962186 3.586188 2.553032 6.891321 43 H 6.637356 5.138779 4.704896 5.411467 5.963356 44 H 11.092605 7.043914 4.767737 5.203857 7.217816 45 H 4.579646 6.848563 5.871954 7.039625 6.799331 46 H 4.593933 5.606326 4.640451 6.141643 3.846998 47 H 2.678443 8.961314 7.693578 9.104513 8.290603 48 H 2.677809 8.072206 6.818000 8.448939 6.123871 36 37 38 39 40 36 H 0.000000 37 H 1.768439 0.000000 38 H 4.022572 4.838931 0.000000 39 H 3.198125 4.738285 2.460154 0.000000 40 H 4.954686 6.147680 6.106316 4.947717 0.000000 41 H 4.540035 6.302763 4.814725 2.487018 4.298272 42 H 6.475728 7.226420 4.539046 5.385280 4.767614 43 H 6.824209 5.587802 6.718914 8.410411 9.346514 44 H 7.389794 8.423856 3.727202 4.804421 7.299737 45 H 8.068166 6.810608 7.471226 9.389412 11.180961 46 H 5.560065 4.886472 4.559884 6.201020 9.602311 47 H 9.803179 8.591216 8.858731 10.860524 13.302802 48 H 7.886944 7.180683 6.606416 8.276072 12.027057 41 42 43 44 45 41 H 0.000000 42 H 6.286643 0.000000 43 H 10.519844 7.627148 0.000000 44 H 6.000841 4.171696 9.320506 0.000000 45 H 11.712733 9.128065 2.250062 9.996481 0.000000 46 H 8.639521 8.152914 4.808394 7.643482 4.298986 47 H 13.293976 11.046459 4.695111 11.193826 2.445314 48 H 10.701322 10.273700 6.348258 9.165530 4.954596 46 47 48 46 H 0.000000 47 H 4.953460 0.000000 48 H 2.470133 4.303839 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2701765 0.0616313 0.0587235 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 3073.3653173555 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.31D-07 NBFU= 803 Lowest energy guess from the checkpoint file: "/tmp/Gau-12418.chk" B after Tr= 0.000201 -0.002024 0.000704 Rot= 0.999998 -0.001792 -0.000168 0.000176 Ang= -0.21 deg. B after Tr= -0.000634 0.004162 -0.001538 Rot= 0.999995 0.003131 0.000289 -0.000387 Ang= 0.36 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3553 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1292 574. Error on total polarization charges = 0.02054 SCF Done: E(RB3LYP) = -1795.82344583 A.U. after 12 cycles NFock= 12 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 -0.000004794 -0.000034228 0.000047917 2 9 0.000013853 0.000008785 -0.000007133 3 9 0.000189290 0.000027918 0.000042050 4 8 0.000016894 0.000037129 0.000034853 5 7 0.000095687 -0.000128635 -0.000125799 6 7 0.000041996 -0.000005966 -0.000104545 7 7 0.000029723 -0.000042728 0.000009513 8 7 -0.000059788 -0.000043398 0.000026500 9 7 0.000070789 0.000034377 -0.000025137 10 6 -0.000034489 0.000099774 -0.000099624 11 6 0.000030755 -0.000113937 0.000003940 12 6 -0.000034043 0.000027152 0.000059964 13 6 0.000020029 -0.000009248 0.000083124 14 6 -0.000006388 0.000010828 -0.000026777 15 6 -0.000064573 0.000009998 0.000047518 16 6 -0.000082156 -0.000012011 -0.000023376 17 6 -0.000037146 0.000000331 -0.000033511 18 6 -0.000113210 -0.000030531 0.000040300 19 6 0.000178534 0.000009563 0.000090266 20 6 0.000107645 0.000029683 0.000015928 21 6 -0.000065263 0.000179102 0.000046100 22 6 0.000146759 0.000051650 -0.000038676 23 6 -0.000317279 -0.000038178 -0.000118343 24 6 0.000080381 0.000028737 0.000045845 25 6 -0.000019542 -0.000005900 0.000075917 26 6 -0.000035558 -0.000060595 0.000069299 27 6 0.000020990 -0.000011701 -0.000046570 28 6 0.000100962 0.000028019 -0.000000869 29 6 -0.000053116 0.000017814 -0.000064394 30 6 -0.000025138 0.000001833 0.000034722 31 6 -0.000100097 -0.000055487 0.000042552 32 1 -0.000005291 0.000045195 -0.000029664 33 1 -0.000006053 -0.000020444 -0.000009380 34 1 -0.000009271 0.000018074 -0.000001679 35 1 -0.000003194 0.000001258 -0.000011015 36 1 0.000025594 -0.000011115 0.000015291 37 1 0.000002980 0.000012506 0.000012522 38 1 -0.000004779 -0.000039597 -0.000012934 39 1 -0.000013142 -0.000005735 -0.000004761 40 1 -0.000027289 -0.000002999 -0.000011866 41 1 -0.000015979 -0.000000902 -0.000012654 42 1 0.000020460 0.000001274 -0.000014836 43 1 0.000059312 0.000010912 0.000013337 44 1 0.000010986 -0.000020155 0.000000817 45 1 -0.000124342 -0.000004606 -0.000023912 46 1 -0.000002849 0.000014666 -0.000009940 47 1 0.000004296 0.000002620 -0.000005898 48 1 -0.000003147 -0.000011103 0.000005018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317279 RMS 0.000060218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000236162 RMS 0.000042062 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 20 21 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00065 0.00101 0.00281 0.00390 0.00632 Eigenvalues --- 0.00723 0.00891 0.01255 0.01489 0.01524 Eigenvalues --- 0.01678 0.01763 0.01783 0.02031 0.02050 Eigenvalues --- 0.02080 0.02111 0.02112 0.02134 0.02146 Eigenvalues --- 0.02154 0.02158 0.02163 0.02187 0.02194 Eigenvalues --- 0.02229 0.02244 0.02281 0.02285 0.02304 Eigenvalues --- 0.02392 0.02463 0.02472 0.02903 0.03685 Eigenvalues --- 0.04142 0.04737 0.04873 0.05215 0.05434 Eigenvalues --- 0.05512 0.05607 0.05731 0.06037 0.06455 Eigenvalues --- 0.07047 0.07990 0.08929 0.09430 0.12585 Eigenvalues --- 0.14215 0.15567 0.15901 0.15998 0.16000 Eigenvalues --- 0.16002 0.16003 0.16009 0.16014 0.16020 Eigenvalues --- 0.16062 0.16191 0.16379 0.16832 0.17236 Eigenvalues --- 0.17547 0.19178 0.19444 0.20618 0.22028 Eigenvalues --- 0.22481 0.22841 0.23447 0.23732 0.24045 Eigenvalues --- 0.24282 0.24435 0.24714 0.24891 0.24974 Eigenvalues --- 0.25047 0.25255 0.25735 0.25791 0.26223 Eigenvalues --- 0.27010 0.27216 0.28637 0.29776 0.30828 Eigenvalues --- 0.31701 0.31796 0.33593 0.33808 0.34567 Eigenvalues --- 0.34712 0.34876 0.34898 0.35124 0.35197 Eigenvalues --- 0.35418 0.35623 0.35647 0.35730 0.35772 Eigenvalues --- 0.35792 0.35919 0.35996 0.36241 0.36564 Eigenvalues --- 0.36979 0.38267 0.40854 0.41509 0.41997 Eigenvalues --- 0.42523 0.42845 0.44208 0.44601 0.45420 Eigenvalues --- 0.45919 0.46637 0.47042 0.47383 0.47507 Eigenvalues --- 0.47796 0.48334 0.49198 0.49972 0.50548 Eigenvalues --- 0.51612 0.53087 0.54359 0.57742 0.62414 Eigenvalues --- 0.64203 1.06641 1.74579 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 RFO step: Lambda=-3.76805872D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92812 0.07188 Iteration 1 RMS(Cart)= 0.01243281 RMS(Int)= 0.00004951 Iteration 2 RMS(Cart)= 0.00008100 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33087 0.00008 -0.00006 0.00059 0.00053 3.33140 R2 3.25345 0.00005 -0.00004 0.00026 0.00022 3.25367 R3 2.57966 -0.00000 -0.00001 0.00018 0.00017 2.57983 R4 2.56404 -0.00020 0.00007 -0.00068 -0.00061 2.56344 R5 2.68093 -0.00001 0.00003 -0.00022 -0.00019 2.68074 R6 1.84164 -0.00004 0.00000 0.00014 0.00014 1.84178 R7 2.57231 -0.00007 0.00002 -0.00021 -0.00019 2.57212 R8 2.75844 -0.00006 -0.00001 0.00018 0.00018 2.75862 R9 2.54232 0.00014 -0.00003 0.00023 0.00020 2.54253 R10 2.45107 0.00005 -0.00002 -0.00033 -0.00035 2.45072 R11 2.61378 -0.00001 0.00002 0.00009 0.00010 2.61388 R12 2.50185 0.00004 0.00000 0.00000 0.00000 2.50186 R13 2.50589 -0.00008 0.00002 -0.00028 -0.00027 2.50562 R14 2.56621 0.00000 -0.00001 -0.00003 -0.00005 2.56616 R15 2.18620 0.00008 -0.00001 -0.00010 -0.00010 2.18610 R16 2.97120 0.00008 -0.00006 0.00093 0.00087 2.97207 R17 2.93624 0.00002 -0.00001 -0.00001 -0.00002 2.93622 R18 2.91764 -0.00002 0.00002 0.00047 0.00048 2.91812 R19 2.90860 -0.00000 0.00001 0.00025 0.00026 2.90886 R20 2.85782 0.00001 0.00000 0.00015 0.00015 2.85796 R21 2.06231 -0.00004 0.00001 -0.00001 -0.00000 2.06230 R22 2.06025 -0.00001 -0.00000 0.00005 0.00005 2.06029 R23 2.05537 -0.00001 0.00000 -0.00006 -0.00006 2.05531 R24 2.63735 -0.00002 0.00001 0.00004 0.00005 2.63740 R25 2.64391 0.00004 -0.00002 0.00011 0.00009 2.64400 R26 2.05817 0.00001 -0.00000 -0.00007 -0.00008 2.05809 R27 2.06254 -0.00003 0.00001 -0.00009 -0.00008 2.06246 R28 2.06350 -0.00001 0.00000 -0.00002 -0.00002 2.06348 R29 2.61760 -0.00007 0.00001 -0.00007 -0.00006 2.61754 R30 2.63251 -0.00004 0.00002 -0.00012 -0.00010 2.63241 R31 2.04329 -0.00001 0.00000 -0.00000 0.00000 2.04329 R32 2.59446 -0.00009 0.00003 -0.00024 -0.00021 2.59426 R33 2.78574 -0.00007 0.00003 0.00003 0.00005 2.78579 R34 2.61650 0.00010 -0.00002 0.00012 0.00010 2.61660 R35 2.04414 0.00001 -0.00000 0.00003 0.00002 2.04417 R36 2.61486 0.00003 -0.00002 0.00010 0.00008 2.61494 R37 2.04508 0.00002 -0.00001 0.00005 0.00005 2.04513 R38 2.03893 -0.00002 0.00000 0.00005 0.00005 2.03898 R39 2.03718 0.00005 -0.00003 0.00011 0.00009 2.03727 R40 2.65639 -0.00010 0.00004 -0.00009 -0.00005 2.65633 R41 2.65431 0.00003 0.00001 0.00027 0.00028 2.65459 R42 2.03956 -0.00001 0.00000 0.00000 0.00000 2.03956 R43 2.61825 0.00005 -0.00002 -0.00015 -0.00017 2.61808 R44 2.04593 -0.00002 0.00000 0.00022 0.00022 2.04615 R45 2.62160 -0.00004 0.00001 -0.00015 -0.00014 2.62146 R46 2.04358 0.00001 -0.00001 -0.00011 -0.00012 2.04345 R47 2.65393 0.00002 0.00001 0.00011 0.00011 2.65404 R48 2.04607 0.00000 -0.00000 0.00010 0.00009 2.04617 R49 2.65051 0.00006 -0.00002 -0.00003 -0.00006 2.65046 R50 2.04634 -0.00001 0.00000 0.00012 0.00012 2.04646 R51 2.69888 -0.00004 -0.00000 -0.00004 -0.00004 2.69884 A1 1.55880 -0.00000 0.00000 -0.00004 -0.00004 1.55876 A2 1.88954 0.00001 0.00002 -0.00029 -0.00027 1.88927 A3 2.10509 0.00002 -0.00004 0.00101 0.00096 2.10605 A4 1.90570 -0.00002 0.00001 0.00008 0.00008 1.90578 A5 2.27239 -0.00000 0.00003 -0.00110 -0.00108 2.27131 A6 1.96613 -0.00007 0.00003 0.00036 0.00040 1.96652 A7 1.79780 -0.00003 -0.00001 0.00018 0.00017 1.79798 A8 1.79865 -0.00005 0.00000 0.00047 0.00047 1.79912 A9 1.87111 -0.00000 -0.00001 0.00027 0.00027 1.87138 A10 1.90243 0.00002 0.00001 -0.00037 -0.00036 1.90206 A11 1.92514 0.00000 -0.00003 0.00054 0.00051 1.92565 A12 1.92215 -0.00002 0.00001 0.00010 0.00011 1.92227 A13 1.90826 0.00001 0.00002 -0.00018 -0.00016 1.90810 A14 1.93375 -0.00001 -0.00000 -0.00034 -0.00035 1.93340 A15 1.94926 0.00004 -0.00002 0.00051 0.00050 1.94976 A16 1.98244 0.00000 0.00001 0.00044 0.00045 1.98289 A17 1.85388 -0.00004 0.00004 -0.00035 -0.00031 1.85357 A18 1.92254 -0.00005 0.00002 -0.00013 -0.00011 1.92243 A19 1.88792 0.00001 -0.00002 0.00004 0.00002 1.88793 A20 1.86206 0.00003 -0.00003 -0.00059 -0.00063 1.86143 A21 1.96123 -0.00001 0.00001 -0.00012 -0.00011 1.96112 A22 1.88615 0.00003 -0.00003 0.00080 0.00077 1.88692 A23 1.87209 -0.00002 0.00003 -0.00105 -0.00103 1.87106 A24 1.89692 -0.00003 0.00001 0.00023 0.00024 1.89716 A25 1.94451 0.00003 -0.00002 -0.00017 -0.00019 1.94431 A26 1.90136 0.00000 0.00000 0.00035 0.00035 1.90172 A27 2.15147 0.00002 -0.00003 0.00019 0.00016 2.15163 A28 2.10906 -0.00002 0.00001 -0.00000 0.00001 2.10907 A29 2.02262 0.00000 0.00002 -0.00018 -0.00017 2.02245 A30 1.93356 0.00001 -0.00000 -0.00026 -0.00026 1.93330 A31 1.93247 0.00001 -0.00002 0.00027 0.00025 1.93272 A32 1.91420 -0.00003 0.00002 0.00007 0.00008 1.91429 A33 1.89928 -0.00000 -0.00001 0.00007 0.00005 1.89933 A34 1.89522 0.00001 0.00002 -0.00005 -0.00003 1.89519 A35 1.88812 0.00000 0.00001 -0.00010 -0.00009 1.88803 A36 1.97693 -0.00000 0.00000 -0.00030 -0.00030 1.97663 A37 2.10031 0.00011 -0.00006 0.00022 0.00015 2.10047 A38 2.20534 -0.00010 0.00007 -0.00004 0.00003 2.20537 A39 2.08512 -0.00002 0.00001 0.00016 0.00017 2.08528 A40 2.03251 0.00002 0.00000 -0.00026 -0.00025 2.03225 A41 2.16556 0.00000 -0.00001 0.00010 0.00009 2.16565 A42 2.13595 0.00001 -0.00001 0.00007 0.00006 2.13601 A43 2.06403 0.00001 -0.00002 -0.00005 -0.00007 2.06396 A44 2.08317 -0.00002 0.00003 -0.00002 0.00001 2.08318 A45 1.99559 0.00012 -0.00007 -0.00008 -0.00015 1.99543 A46 2.08196 0.00012 -0.00005 0.00054 0.00049 2.08245 A47 2.20564 -0.00024 0.00012 -0.00046 -0.00034 2.20529 A48 2.04274 0.00003 -0.00002 0.00014 0.00012 2.04286 A49 2.11286 0.00002 -0.00001 -0.00003 -0.00004 2.11282 A50 2.12758 -0.00004 0.00003 -0.00010 -0.00007 2.12751 A51 2.06398 0.00001 -0.00002 0.00017 0.00016 2.06413 A52 2.11877 0.00001 0.00000 0.00007 0.00007 2.11884 A53 2.10044 -0.00002 0.00001 -0.00024 -0.00023 2.10021 A54 1.92602 0.00003 -0.00000 -0.00034 -0.00034 1.92568 A55 2.14732 -0.00003 0.00002 0.00008 0.00010 2.14742 A56 2.20982 -0.00000 -0.00002 0.00028 0.00025 2.21008 A57 1.92727 -0.00004 0.00003 0.00003 0.00007 1.92734 A58 2.10113 0.00006 -0.00011 0.00059 0.00048 2.10161 A59 2.25477 -0.00002 0.00007 -0.00063 -0.00056 2.25421 A60 2.06552 0.00002 -0.00002 0.00019 0.00017 2.06569 A61 2.08214 0.00003 -0.00002 0.00011 0.00009 2.08223 A62 2.13552 -0.00005 0.00004 -0.00030 -0.00026 2.13526 A63 2.12268 -0.00023 0.00011 -0.00061 -0.00050 2.12217 A64 2.09353 0.00013 -0.00003 0.00043 0.00040 2.09393 A65 2.06698 0.00010 -0.00008 0.00018 0.00010 2.06708 A66 1.99658 0.00006 0.00000 -0.00039 -0.00038 1.99620 A67 2.12717 -0.00005 0.00001 0.00018 0.00019 2.12736 A68 2.15942 -0.00001 -0.00001 0.00021 0.00020 2.15962 A69 2.11263 -0.00002 0.00002 -0.00009 -0.00006 2.11256 A70 2.10273 -0.00012 0.00016 -0.00020 -0.00004 2.10269 A71 2.06783 0.00014 -0.00018 0.00029 0.00011 2.06793 A72 2.11226 -0.00005 0.00004 -0.00018 -0.00014 2.11213 A73 2.07843 0.00004 -0.00003 -0.00010 -0.00013 2.07830 A74 2.09250 0.00001 -0.00002 0.00028 0.00027 2.09276 A75 2.09325 -0.00007 0.00004 -0.00001 0.00003 2.09328 A76 2.09669 0.00004 -0.00005 0.00011 0.00007 2.09675 A77 2.09324 0.00003 0.00000 -0.00010 -0.00010 2.09315 A78 2.09337 -0.00004 0.00002 0.00003 0.00005 2.09342 A79 2.09704 0.00001 -0.00004 0.00009 0.00005 2.09709 A80 2.09278 0.00002 0.00001 -0.00012 -0.00011 2.09267 A81 2.08788 0.00007 -0.00006 0.00007 0.00002 2.08790 A82 2.09697 -0.00005 0.00003 -0.00004 -0.00001 2.09696 A83 2.09833 -0.00002 0.00002 -0.00003 -0.00001 2.09832 A84 3.14124 -0.00001 0.00002 -0.00007 -0.00005 3.14119 A85 3.14176 -0.00002 0.00008 -0.00135 -0.00127 3.14049 D1 0.00918 0.00002 0.00001 0.00200 0.00201 0.01118 D2 3.11575 0.00000 0.00024 -0.00130 -0.00107 3.11468 D3 -0.00435 -0.00002 0.00016 -0.00168 -0.00152 -0.00587 D4 -3.14077 -0.00000 0.00101 -0.00056 0.00045 -3.14032 D5 -2.76989 -0.00000 0.00039 -0.01047 -0.01007 -2.77996 D6 -0.68964 -0.00002 0.00041 -0.01040 -0.00999 -0.69963 D7 1.43712 -0.00001 0.00039 -0.01072 -0.01033 1.42680 D8 3.14049 -0.00001 -0.00016 0.00558 0.00543 -3.13727 D9 -0.00281 -0.00001 0.00006 -0.00187 -0.00181 -0.00462 D10 -1.01114 0.00002 -0.00050 0.01192 0.01142 -0.99971 D11 1.08173 -0.00000 -0.00050 0.01267 0.01217 1.09390 D12 3.12928 0.00000 -0.00050 0.01294 0.01244 -3.14146 D13 2.13257 0.00003 -0.00077 0.02113 0.02036 2.15293 D14 -2.05775 0.00001 -0.00077 0.02188 0.02111 -2.03664 D15 -0.01020 0.00001 -0.00077 0.02215 0.02138 0.01118 D16 -0.00104 0.00002 -0.00010 0.00294 0.00284 0.00180 D17 -3.13715 0.00001 0.00000 -0.00058 -0.00058 -3.13773 D18 3.13863 0.00002 0.00015 -0.00546 -0.00530 3.13333 D19 0.00251 -0.00000 0.00025 -0.00897 -0.00871 -0.00620 D20 -0.01132 -0.00001 -0.00018 -0.00173 -0.00190 -0.01323 D21 -3.11539 0.00000 -0.00042 0.00181 0.00139 -3.11400 D22 0.00801 -0.00000 0.00031 0.00040 0.00071 0.00872 D23 -3.13695 -0.00001 -0.00026 -0.00053 -0.00080 -3.13774 D24 0.00585 -0.00000 -0.00001 0.00025 0.00024 0.00609 D25 -3.13927 0.00001 -0.00005 0.00154 0.00149 -3.13778 D26 0.00430 -0.00002 0.00009 -0.00259 -0.00250 0.00179 D27 3.14017 -0.00001 -0.00002 0.00108 0.00106 3.14123 D28 -0.00648 0.00002 -0.00005 0.00144 0.00140 -0.00509 D29 3.13870 0.00000 -0.00001 0.00013 0.00012 3.13883 D30 -0.91513 0.00000 0.00027 -0.00273 -0.00246 -0.91759 D31 1.27215 -0.00002 0.00029 -0.00213 -0.00184 1.27031 D32 -2.96975 -0.00001 0.00028 -0.00284 -0.00256 -2.97230 D33 -2.98264 -0.00001 0.00026 -0.00250 -0.00224 -2.98488 D34 -0.79536 -0.00003 0.00028 -0.00190 -0.00162 -0.79698 D35 1.24593 -0.00002 0.00027 -0.00261 -0.00234 1.24359 D36 1.17189 0.00001 0.00024 -0.00202 -0.00178 1.17012 D37 -2.92401 -0.00002 0.00026 -0.00142 -0.00116 -2.92517 D38 -0.88272 -0.00001 0.00025 -0.00213 -0.00188 -0.88460 D39 1.14187 0.00001 -0.00007 0.00281 0.00273 1.14460 D40 -0.94473 0.00001 -0.00005 0.00172 0.00168 -0.94305 D41 -3.03989 0.00000 -0.00005 0.00125 0.00120 -3.03869 D42 -3.09314 0.00001 -0.00007 0.00297 0.00291 -3.09023 D43 1.10345 0.00000 -0.00004 0.00189 0.00185 1.10529 D44 -0.99171 -0.00000 -0.00004 0.00141 0.00137 -0.99034 D45 -0.97967 0.00001 -0.00004 0.00259 0.00256 -0.97711 D46 -3.06627 -0.00000 -0.00001 0.00151 0.00150 -3.06477 D47 1.12176 -0.00001 -0.00001 0.00103 0.00102 1.12278 D48 -3.10329 -0.00000 -0.00014 0.00308 0.00294 -3.10035 D49 0.04811 -0.00000 -0.00021 0.00271 0.00250 0.05061 D50 1.12650 -0.00001 -0.00013 0.00254 0.00241 1.12891 D51 -2.00529 -0.00001 -0.00020 0.00217 0.00197 -2.00332 D52 -0.99516 0.00002 -0.00016 0.00275 0.00260 -0.99257 D53 2.15624 0.00002 -0.00022 0.00238 0.00216 2.15840 D54 1.13159 0.00000 0.00040 -0.00523 -0.00483 1.12676 D55 -0.97732 -0.00001 0.00043 -0.00532 -0.00489 -0.98221 D56 -3.05972 0.00000 0.00043 -0.00541 -0.00499 -3.06471 D57 -1.08848 0.00000 0.00039 -0.00610 -0.00572 -1.09419 D58 3.08579 -0.00001 0.00042 -0.00619 -0.00577 3.08002 D59 1.00340 0.00000 0.00041 -0.00628 -0.00587 0.99753 D60 -3.11754 -0.00001 0.00043 -0.00534 -0.00492 -3.12245 D61 1.05673 -0.00002 0.00046 -0.00543 -0.00497 1.05176 D62 -1.02566 -0.00001 0.00045 -0.00552 -0.00507 -1.03073 D63 1.92544 -0.00002 0.00040 -0.00140 -0.00100 1.92444 D64 -1.25610 -0.00004 0.00066 -0.00517 -0.00452 -1.26062 D65 -2.15626 -0.00000 0.00040 -0.00048 -0.00008 -2.15634 D66 0.94538 -0.00002 0.00066 -0.00425 -0.00359 0.94179 D67 -0.11107 0.00000 0.00037 -0.00084 -0.00047 -0.11155 D68 2.99057 -0.00001 0.00063 -0.00461 -0.00399 2.98658 D69 0.00688 0.00000 -0.00005 -0.00027 -0.00032 0.00656 D70 -3.13555 0.00000 -0.00006 -0.00015 -0.00021 -3.13577 D71 3.13911 0.00000 0.00001 0.00009 0.00010 3.13921 D72 -0.00332 0.00000 -0.00000 0.00020 0.00020 -0.00312 D73 3.13547 -0.00000 0.00006 -0.00007 -0.00001 3.13546 D74 0.00287 0.00000 0.00003 0.00021 0.00024 0.00311 D75 0.00299 -0.00000 -0.00000 -0.00042 -0.00042 0.00257 D76 -3.12960 0.00000 -0.00003 -0.00013 -0.00017 -3.12977 D77 -3.14079 -0.00000 -0.00001 0.00020 0.00018 -3.14061 D78 0.00134 -0.00000 -0.00001 0.00008 0.00007 0.00142 D79 0.00162 -0.00000 -0.00000 0.00008 0.00008 0.00170 D80 -3.13943 -0.00000 0.00000 -0.00003 -0.00003 -3.13946 D81 -0.00105 -0.00000 0.00001 0.00034 0.00034 -0.00071 D82 -3.14047 0.00000 -0.00001 0.00018 0.00016 -3.14030 D83 3.13145 -0.00000 0.00004 0.00005 0.00009 3.13153 D84 -0.00797 -0.00000 0.00002 -0.00011 -0.00009 -0.00806 D85 -0.00087 0.00001 -0.00030 0.00113 0.00083 -0.00004 D86 3.13497 -0.00000 -0.00125 -0.00011 -0.00136 3.13361 D87 -3.13882 0.00002 0.00033 0.00214 0.00246 -3.13635 D88 -0.00298 0.00000 -0.00063 0.00090 0.00027 -0.00271 D89 3.13624 0.00000 -0.01106 -0.00235 -0.01341 3.12283 D90 -0.00483 -0.00001 -0.01113 -0.00237 -0.01350 -0.01833 D91 -0.00916 -0.00001 -0.01171 -0.00340 -0.01511 -0.02427 D92 3.13295 -0.00001 -0.01178 -0.00343 -0.01521 3.11775 D93 -3.14133 -0.00000 0.00001 0.00016 0.00016 -3.14117 D94 0.00058 0.00000 0.00000 -0.00018 -0.00017 0.00041 D95 -0.00029 -0.00000 0.00000 0.00027 0.00027 -0.00001 D96 -3.14156 -0.00000 -0.00000 -0.00006 -0.00006 3.14156 D97 3.14108 0.00001 -0.00001 -0.00036 -0.00037 3.14071 D98 -0.00084 0.00000 -0.00001 -0.00003 -0.00003 -0.00087 D99 -0.00267 0.00000 0.00001 -0.00020 -0.00019 -0.00286 D100 3.13860 -0.00000 0.00001 0.00014 0.00015 3.13875 D101 3.14067 -0.00000 -0.00064 0.00014 -0.00050 3.14017 D102 -0.00054 -0.00001 -0.00131 0.00051 -0.00080 -0.00133 D103 -0.00144 0.00000 -0.00057 0.00017 -0.00040 -0.00184 D104 3.14054 -0.00000 -0.00124 0.00054 -0.00070 3.13984 D105 -3.14063 0.00001 0.00055 -0.00019 0.00036 -3.14027 D106 0.00032 0.00001 0.00033 0.00068 0.00101 0.00133 D107 0.00147 -0.00000 0.00049 -0.00022 0.00026 0.00173 D108 -3.14077 0.00000 0.00027 0.00065 0.00092 -3.13985 D109 0.00060 -0.00000 0.00029 0.00004 0.00033 0.00093 D110 -3.14125 -0.00000 -0.00009 -0.00007 -0.00017 -3.14142 D111 -3.14138 0.00000 0.00095 -0.00032 0.00063 -3.14075 D112 -0.00004 0.00001 0.00056 -0.00043 0.00013 0.00009 D113 -0.00066 -0.00000 -0.00012 0.00006 -0.00006 -0.00072 D114 3.14142 -0.00000 -0.00019 0.00018 -0.00001 3.14141 D115 3.14158 -0.00000 0.00010 -0.00081 -0.00071 3.14087 D116 0.00047 -0.00001 0.00003 -0.00070 -0.00067 -0.00019 D117 0.00024 0.00000 0.00009 -0.00020 -0.00012 0.00013 D118 3.14087 0.00000 -0.00006 -0.00036 -0.00042 3.14045 D119 -3.14109 0.00000 0.00047 -0.00009 0.00038 -3.14071 D120 -0.00047 0.00000 0.00033 -0.00025 0.00008 -0.00039 D121 -0.00021 0.00000 -0.00017 0.00015 -0.00002 -0.00024 D122 -3.14083 -0.00000 -0.00003 0.00031 0.00028 -3.14055 D123 3.14090 0.00000 -0.00010 0.00003 -0.00007 3.14083 D124 0.00028 0.00000 0.00004 0.00019 0.00024 0.00051 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.071114 0.001800 NO RMS Displacement 0.012414 0.001200 NO Predicted change in Energy=-1.885948D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748833 -1.736517 2.534533 2 9 0 -3.577020 -1.152658 1.744893 3 9 0 -7.065027 -1.185151 -1.393027 4 8 0 -0.923019 0.311904 -1.307694 5 7 0 -2.141568 2.074868 0.726937 6 7 0 1.561645 -1.011825 0.208804 7 7 0 -1.840340 2.807900 -0.379652 8 7 0 -3.447353 3.833794 0.822744 9 7 0 8.720090 0.907669 -1.611414 10 6 0 -1.588620 -0.199282 -0.163996 11 6 0 -0.887723 -1.555120 0.215476 12 6 0 -1.447777 0.819910 1.000326 13 6 0 -3.076083 -0.464631 -0.482762 14 6 0 -0.809955 -2.512218 -0.987588 15 6 0 0.483055 -1.377389 0.829185 16 6 0 -3.991919 -0.925190 0.464324 17 6 0 -3.581098 -0.259828 -1.771413 18 6 0 2.667364 -0.973806 1.038985 19 6 0 -5.327509 -1.174966 0.195189 20 6 0 -4.915024 -0.495686 -2.096207 21 6 0 -3.100377 2.706458 1.428369 22 6 0 2.411924 -1.336446 2.338170 23 6 0 -5.761616 -0.949591 -1.100187 24 6 0 3.972685 -0.571327 0.484596 25 6 0 -2.652477 3.848533 -0.278163 26 6 0 5.122533 -0.494644 1.289507 27 6 0 4.088066 -0.252832 -0.878696 28 6 0 6.344025 -0.116642 0.756141 29 6 0 5.306013 0.126975 -1.423420 30 6 0 6.445569 0.198027 -0.608839 31 6 0 7.702209 0.589575 -1.163091 32 1 0 -1.514563 -2.018642 0.979157 33 1 0 -0.390131 1.041786 1.144619 34 1 0 -1.855118 0.422425 1.927150 35 1 0 -0.176098 -2.097926 -1.770350 36 1 0 -1.803622 -2.696389 -1.399747 37 1 0 -0.390292 -3.468924 -0.669873 38 1 0 -1.101194 1.268548 -1.362327 39 1 0 -2.901960 0.086146 -2.538354 40 1 0 -5.995665 -1.529886 0.968321 41 1 0 -5.288511 -0.332969 -3.098835 42 1 0 -3.504719 2.320718 2.351361 43 1 0 3.090306 -1.397572 3.173818 44 1 0 -2.666563 4.634987 -1.017185 45 1 0 5.070888 -0.731295 2.344845 46 1 0 3.209736 -0.306760 -1.507140 47 1 0 7.220486 -0.062624 1.389642 48 1 0 5.379116 0.369330 -2.476355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435924 0.000000 3 F 8.762770 4.691885 0.000000 4 O 4.664100 4.301971 6.322398 0.000000 5 N 5.113558 3.676096 6.273947 2.955102 0.000000 6 N 2.568046 5.365191 8.775840 3.197746 4.848703 7 N 5.987322 4.818275 6.653475 2.816512 1.361108 8 N 7.180986 5.072660 6.571683 4.828534 2.192732 9 N 9.365978 12.912345 15.924745 9.666268 11.171654 10 C 3.887009 2.916593 5.698551 1.418585 2.504251 11 C 2.844160 3.119841 6.394000 2.409787 3.874342 12 C 3.703270 2.996511 6.426655 2.420826 1.459797 13 C 5.035052 2.384694 4.154444 2.432942 2.964075 14 C 3.928978 4.119648 6.407137 2.844454 5.074854 15 C 1.762902 4.168121 7.870751 3.065453 4.337877 16 C 5.236291 1.365188 3.600184 3.753479 3.534560 17 C 6.282522 3.627888 3.624522 2.758133 3.710094 18 C 2.549344 6.286702 10.033881 4.477812 5.702421 19 C 6.535274 2.338010 2.354039 4.885588 4.581964 20 C 7.420424 4.120184 2.364812 4.148501 4.719105 21 C 5.981643 3.901302 6.230838 4.238021 1.345447 22 C 1.721769 6.021063 10.186133 5.208764 5.913326 23 C 7.497759 3.592795 1.356511 5.004643 5.058703 24 C 3.994137 7.676219 11.213087 5.287751 6.666721 25 C 7.118494 5.473522 6.786125 4.069239 2.101699 26 C 4.713979 8.736280 12.498376 6.629078 7.725674 27 C 5.000193 8.151469 11.203804 5.061021 6.841387 28 C 6.090390 10.023876 13.622163 7.566571 8.764067 29 C 6.317110 9.517559 12.440467 6.232850 7.992795 30 C 6.787934 10.383482 13.603835 7.402530 8.890767 31 C 8.211734 11.777638 14.875274 8.630907 10.133028 32 H 2.760752 2.364320 6.093407 3.318291 4.148924 33 H 3.308787 3.915633 7.480183 2.613530 2.075873 34 H 3.436641 2.340737 6.383653 3.368269 2.062313 35 H 4.417933 4.981639 6.959373 2.564999 5.245162 36 H 4.786956 3.926424 5.474145 3.135883 5.234681 37 H 3.816682 4.620760 7.091591 3.871082 5.979270 38 H 5.257236 4.652609 6.448945 0.974627 2.469323 39 H 6.510344 4.509606 4.501011 2.341303 3.898120 40 H 6.927046 2.568113 2.615022 5.856976 5.282668 41 H 8.375817 5.202192 2.606148 4.762517 5.507945 42 H 5.881106 3.526666 6.243985 4.908075 2.134801 43 H 2.450727 6.823125 11.136964 6.254041 6.739256 44 H 8.054545 6.477256 7.304913 4.670481 3.141941 45 H 4.441465 8.678928 12.706616 7.096212 7.906434 46 H 4.943215 7.573066 10.312873 4.183561 6.268948 47 H 6.781961 10.858200 14.597232 8.586767 9.625804 48 H 7.140247 10.017373 12.587561 6.409833 8.350486 6 7 8 9 10 6 N 0.000000 7 N 5.148794 0.000000 8 N 6.996213 2.254042 0.000000 9 N 7.631579 10.800500 12.748883 0.000000 10 C 3.274656 3.025395 4.549093 10.468518 0.000000 11 C 2.508908 4.505285 5.996738 10.085283 1.572752 12 C 3.610870 2.451643 3.621234 10.498306 1.553781 13 C 4.720827 3.499593 4.507621 11.929240 1.544205 14 C 3.050741 5.452975 7.106690 10.144287 2.575712 15 C 1.296867 4.937215 6.527218 8.889700 2.581895 16 C 5.560114 4.390621 4.803431 13.010121 2.587967 17 C 5.561885 3.791858 4.848224 12.357503 2.560747 18 C 1.383206 6.052539 7.781358 6.870230 4.490039 19 C 6.891099 5.324848 5.386695 14.315594 3.880755 20 C 6.893963 4.828450 5.423904 13.715713 3.858272 21 C 6.086659 2.206110 1.325918 12.336911 3.642027 22 C 2.315718 6.530231 7.959838 7.773560 4.853692 23 C 7.439589 5.478532 5.651040 14.609264 4.342040 24 C 2.466417 6.779186 8.635763 5.396160 5.611346 25 C 6.451281 1.323927 1.357956 11.822077 4.186840 26 C 3.757036 7.885081 9.612294 4.829518 6.873099 27 C 2.853337 6.690525 8.739448 4.831075 5.721750 28 C 4.896130 8.765091 10.558479 3.507167 7.986260 29 C 4.240438 7.703712 9.767660 3.507243 7.016306 30 C 5.097548 8.690239 10.636641 2.584995 8.056298 31 C 6.492542 9.828275 11.780545 1.156832 9.377633 32 H 3.327188 5.024739 6.165318 10.955477 2.149966 33 H 2.983705 2.746938 4.152772 9.518920 2.165433 34 H 4.084611 3.318440 3.923311 11.162075 2.197824 35 H 2.848933 5.363849 7.253313 9.391541 2.860147 36 H 4.092703 5.598137 7.091164 11.125762 2.794432 37 H 3.258753 6.448674 8.056254 10.150869 3.518872 38 H 3.841778 1.970176 4.106031 9.831068 1.956555 39 H 5.355015 3.632489 5.063527 11.687864 2.728353 40 H 7.613027 6.156309 5.940046 15.137706 4.740748 41 H 7.637143 5.398972 6.010871 14.141871 4.724441 42 H 6.431519 3.235110 2.151595 12.928506 4.043372 43 H 3.358111 7.390833 8.696880 7.739965 5.871052 44 H 7.160117 2.104125 2.153342 11.995911 5.025938 45 H 4.117785 8.228843 9.783519 5.626266 7.136271 46 H 2.481489 6.039504 8.178593 5.643555 4.983955 47 H 5.858143 9.667931 11.371290 3.492366 8.946106 48 H 4.867315 7.903375 10.039578 3.492856 7.363401 11 12 13 14 15 11 C 0.000000 12 C 2.563282 0.000000 13 C 2.542758 2.549701 0.000000 14 C 1.539302 3.932136 3.095610 0.000000 15 C 1.512369 2.930106 3.901512 2.502075 0.000000 16 C 3.177226 3.131346 1.395651 3.840781 4.512538 17 C 3.588841 3.660523 1.399145 3.656074 4.952716 18 C 3.695231 4.489242 5.963401 4.308765 2.231165 19 C 4.456077 4.436225 2.456239 4.857520 5.848554 20 C 4.762923 4.831264 2.446605 4.706063 6.202788 21 C 4.952574 2.544282 3.702542 6.190110 5.466060 22 C 3.929544 4.619198 6.231848 4.777406 2.449336 23 C 5.084532 5.113951 2.797943 5.193595 6.549917 24 C 4.966270 5.619869 7.115637 5.367312 3.598054 25 C 5.705917 3.501199 4.338742 6.660129 6.194194 26 C 6.196881 6.706762 8.388036 6.667097 4.745091 27 C 5.258483 5.943657 7.178207 5.395118 4.144585 28 C 7.393222 7.851684 9.507598 7.743308 5.995481 29 C 6.624031 7.208910 8.455434 6.675354 5.531569 30 C 7.584866 8.079670 9.545515 7.754451 6.332568 31 C 8.960307 9.405088 10.851073 9.061394 7.743016 32 H 1.091324 2.839416 2.643955 2.146666 2.103373 33 H 2.802646 1.090260 3.483102 4.165754 2.591208 34 H 2.788612 1.087623 2.843466 4.266168 3.148318 35 H 2.178200 4.219903 3.568676 1.089095 2.776911 36 H 2.179522 4.272158 2.727776 1.091407 3.454967 37 H 2.166548 4.722493 4.034137 1.091946 2.717431 38 H 3.241624 2.429717 2.770872 3.810438 3.783325 39 H 3.786091 3.895551 2.135213 3.678703 4.994054 40 H 5.163185 5.119164 3.429922 5.628689 6.482008 41 H 5.643159 5.734413 3.428704 5.409617 7.059117 42 H 5.141282 2.882487 3.996767 6.462786 5.647597 43 H 4.959972 5.498681 7.229475 5.811349 3.506489 44 H 6.557526 4.484485 5.143872 7.384471 7.034049 45 H 6.381061 6.834249 8.627839 6.990072 4.874718 46 H 4.616815 5.408253 6.370698 4.614315 3.746925 47 H 8.327621 8.721767 10.473149 8.725808 6.887357 48 H 7.086800 7.674425 8.726987 6.987442 6.160279 16 17 18 19 20 16 C 0.000000 17 C 2.368544 0.000000 18 C 6.684209 6.888496 0.000000 19 C 1.385143 2.784771 8.041794 0.000000 20 C 2.755525 1.393011 8.218919 2.425296 0.000000 21 C 3.861749 4.389595 6.852941 4.641800 5.096010 22 C 6.685030 7.346025 1.372822 8.032264 8.605507 23 C 2.362228 2.383479 8.696226 1.384645 1.383764 24 C 7.972487 7.889629 1.474177 9.324256 9.255141 25 C 5.013365 4.468865 7.300036 5.710989 5.224619 26 C 9.161852 9.229169 2.514003 10.529185 10.593187 27 C 8.218389 7.720950 2.493130 9.521376 9.088286 28 C 10.371627 10.242905 3.785838 11.732835 11.620919 29 C 9.545793 8.902329 3.773277 10.834516 10.262064 30 C 10.552462 10.104220 4.285248 11.880106 11.478527 31 C 11.903597 11.331574 5.713402 13.218626 12.698152 32 H 2.756444 3.863888 4.310890 3.983083 4.831190 33 H 4.159889 4.514390 3.663611 5.494826 5.774205 34 H 2.919220 4.138096 4.815717 4.196289 5.137447 35 H 4.574884 3.869449 4.152262 5.590369 5.013061 36 H 3.376470 3.038814 5.376283 4.156480 3.874141 37 H 4.552878 4.657568 4.300589 5.512412 5.598908 38 H 4.062688 2.941634 4.999647 5.124291 4.265725 39 H 3.350655 1.081261 6.703597 3.865999 2.141600 40 H 2.152827 3.866435 8.681145 1.081727 3.410086 41 H 3.837705 2.163945 8.990449 3.400158 1.082235 42 H 3.786052 4.864392 7.118344 4.493489 5.449950 43 H 7.597526 8.381969 2.217199 8.932043 9.626623 44 H 5.904830 5.036313 8.008568 6.504309 5.704707 45 H 9.257884 9.592847 2.746090 10.627536 10.931464 46 H 7.492194 6.796137 2.687354 8.748500 8.148277 47 H 11.283539 11.256348 4.656623 12.653703 12.633657 48 H 9.906547 9.009896 4.638451 11.142433 10.337412 21 22 23 24 25 21 C 0.000000 22 C 6.896251 0.000000 23 C 5.180973 8.875737 0.000000 24 C 7.852565 2.541086 9.869713 0.000000 25 C 2.101714 7.705670 5.776198 8.000608 0.000000 26 C 8.825111 3.025843 11.152682 1.405671 9.042762 27 C 8.108863 3.785749 9.876779 1.404748 7.913074 28 C 9.880208 4.410460 12.275435 2.429759 9.885820 29 C 9.244123 4.966579 11.124562 2.430209 8.859975 30 C 10.078071 5.225874 12.270852 2.811167 9.808668 31 C 11.308966 6.629894 13.551663 4.239330 10.891438 32 H 5.004315 4.210654 4.848093 5.696420 6.107327 33 H 3.193287 3.864203 6.152852 4.698077 3.875609 34 H 2.648823 4.633596 5.129125 6.085375 4.151795 35 H 6.470341 4.915042 5.741585 4.962629 6.612068 36 H 6.234627 5.795886 4.336676 6.436798 6.694364 37 H 7.062756 4.631220 5.948389 5.363249 7.669165 38 H 3.721868 5.729019 5.168016 5.704429 3.199721 39 H 4.758182 7.351300 3.364329 7.538650 4.396165 40 H 5.151791 8.520648 2.161076 10.026007 6.454302 41 H 5.875511 9.479699 2.144445 9.933154 5.691206 42 H 1.078982 6.955694 5.263239 8.231665 3.158312 43 H 7.629824 1.078075 9.839935 2.948421 8.509838 44 H 3.144543 8.526866 6.385433 8.569753 1.079288 45 H 8.912218 2.726966 11.369215 2.166140 9.354429 46 H 7.583813 4.059947 9.003555 2.149210 7.289882 47 H 10.685950 5.064049 13.248431 3.409706 10.749610 48 H 9.623452 5.907076 11.302624 3.410296 9.024598 26 27 28 29 30 26 C 0.000000 27 C 2.414477 0.000000 28 C 1.385427 2.789371 0.000000 29 C 2.789273 1.387217 2.426377 0.000000 30 C 2.415354 2.415350 1.404457 1.402561 0.000000 31 C 3.720954 3.721903 2.454966 2.454287 1.428163 32 H 6.816886 6.161100 8.088557 7.542964 8.414217 33 H 5.724602 5.081740 6.844102 6.314883 7.107273 34 H 7.066485 6.606828 8.299867 7.911725 8.682338 35 H 6.325245 4.731016 7.267782 5.926558 7.104012 36 H 7.749284 6.399567 8.814029 7.649762 8.777946 37 H 6.563288 5.517476 7.656523 6.778363 7.757529 38 H 6.991126 5.429264 7.863710 6.508396 7.659463 39 H 8.909676 7.192346 9.817488 8.283451 9.545252 40 H 11.170909 10.330729 12.422167 11.670198 12.659281 41 H 11.299271 9.636163 12.256571 10.736037 12.007109 42 H 9.136918 8.643310 10.270502 9.833131 10.596076 43 H 2.914765 4.327681 4.251192 5.326180 5.302096 44 H 9.607495 8.338763 10.339892 9.167833 10.143190 45 H 1.082779 3.403833 2.126654 3.871916 3.387866 46 H 3.393424 1.081348 3.870705 2.142314 3.395934 47 H 2.144312 3.872156 1.082786 3.408001 2.159251 48 H 3.872210 2.146255 3.408262 1.082938 2.157379 31 32 33 34 35 31 C 0.000000 32 H 9.815340 0.000000 33 H 8.427098 3.264651 0.000000 34 H 10.045896 2.640734 1.772611 0.000000 35 H 8.346206 3.059013 4.289598 4.779412 0.000000 36 H 10.060537 2.490397 4.737691 4.560471 1.773228 37 H 9.066601 2.467104 4.861984 4.902330 1.771034 38 H 8.831795 4.056974 2.615685 3.479221 3.515029 39 H 10.704821 4.327573 4.559257 4.598879 3.576356 40 H 14.023793 4.507690 6.169813 4.677071 6.456806 41 H 13.166511 5.806393 6.625027 6.133460 5.569265 42 H 11.871961 4.967264 3.576668 2.550423 6.898741 43 H 6.635298 5.138782 4.709730 5.415144 5.966966 44 H 11.130952 7.041539 4.771439 5.203195 7.218158 45 H 4.579756 6.847666 5.865755 7.033853 6.806862 46 H 4.593920 5.606355 4.670058 6.162694 3.839457 47 H 2.678407 8.960780 7.694234 9.104437 8.296834 48 H 2.677673 8.072533 6.844549 8.469227 6.119330 36 37 38 39 40 36 H 0.000000 37 H 1.768341 0.000000 38 H 4.026851 4.840301 0.000000 39 H 3.200824 4.736900 2.454358 0.000000 40 H 4.953958 6.153353 6.100737 4.947660 0.000000 41 H 4.540606 6.302906 4.807696 2.487051 4.298190 42 H 6.491218 7.235155 4.547029 5.409801 4.790069 43 H 6.823119 5.583818 6.727070 8.410564 9.350753 44 H 7.391895 8.424691 3.728595 4.802221 7.282226 45 H 8.071088 6.812314 7.472421 9.385102 11.180391 46 H 5.554784 4.864206 4.592023 6.210524 9.610585 47 H 9.805710 8.588855 8.865422 10.858877 13.304022 48 H 7.883492 7.161120 6.636570 8.286148 12.035716 41 42 43 44 45 41 H 0.000000 42 H 6.318909 0.000000 43 H 10.520652 7.615541 0.000000 44 H 5.990699 4.171984 9.332621 0.000000 45 H 11.709375 9.102519 2.248072 9.998419 0.000000 46 H 8.646062 8.177749 4.807859 7.693622 4.299059 47 H 13.292649 11.028837 4.692948 11.207770 2.445466 48 H 10.708827 10.297440 6.347051 9.222687 4.954831 46 47 48 46 H 0.000000 47 H 4.953490 0.000000 48 H 2.470361 4.303855 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2701107 0.0615188 0.0586883 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 3072.6864712192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.36D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-12418.chk" B after Tr= -0.000184 -0.000321 -0.000172 Rot= 1.000000 -0.000239 0.000024 0.000075 Ang= -0.03 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1636 1011. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3385. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2920 1264. Error on total polarization charges = 0.02054 SCF Done: E(RB3LYP) = -1795.82344356 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000020162 0.000143180 0.000060388 2 9 0.000041334 0.000002689 -0.000074320 3 9 0.000001272 -0.000020121 -0.000001160 4 8 0.000038312 -0.000113426 -0.000077173 5 7 0.000265760 0.000042117 0.000073505 6 7 0.000184427 0.000201975 -0.000263334 7 7 0.000049524 -0.000035449 -0.000005050 8 7 -0.000075693 0.000276424 0.000148142 9 7 0.000189733 0.000023020 -0.000085572 10 6 -0.000087134 0.000032946 -0.000002000 11 6 -0.000042685 0.000000861 0.000029651 12 6 -0.000071773 -0.000058101 0.000027354 13 6 0.000048449 -0.000002588 0.000078399 14 6 0.000000052 0.000110858 0.000023814 15 6 -0.000049474 -0.000199675 0.000085757 16 6 -0.000019681 -0.000018071 0.000027860 17 6 0.000043374 -0.000047006 0.000007462 18 6 -0.000175021 -0.000047710 -0.000044322 19 6 0.000122128 -0.000006963 0.000041709 20 6 0.000043216 0.000031465 -0.000015416 21 6 -0.000203639 -0.000083188 -0.000298159 22 6 0.000132903 -0.000053520 0.000018743 23 6 -0.000074078 0.000028530 -0.000031762 24 6 0.000025354 0.000074977 -0.000014654 25 6 -0.000076462 -0.000181531 0.000105281 26 6 -0.000054859 -0.000127267 0.000128020 27 6 -0.000041349 -0.000002309 0.000172323 28 6 0.000212872 0.000065402 -0.000045628 29 6 -0.000022195 0.000036347 -0.000158278 30 6 -0.000015984 -0.000047918 0.000088254 31 6 -0.000213617 -0.000010443 0.000110231 32 1 -0.000073784 0.000045062 -0.000040839 33 1 0.000024068 -0.000040250 -0.000034785 34 1 0.000053288 0.000006015 0.000040591 35 1 0.000028750 -0.000010735 -0.000039942 36 1 -0.000005001 0.000027024 0.000014603 37 1 -0.000005110 0.000017777 0.000028308 38 1 -0.000024274 -0.000059184 0.000085944 39 1 -0.000027032 -0.000005101 -0.000021544 40 1 -0.000020178 0.000001849 -0.000013920 41 1 0.000002856 0.000003904 -0.000006735 42 1 0.000052699 0.000023660 -0.000015851 43 1 -0.000009865 -0.000022956 0.000020091 44 1 0.000022919 -0.000016322 0.000018526 45 1 -0.000112323 0.000045346 -0.000104873 46 1 -0.000024174 -0.000008318 -0.000059954 47 1 -0.000022702 -0.000000071 -0.000023058 48 1 -0.000015041 -0.000023203 0.000043372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298159 RMS 0.000086930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000271429 RMS 0.000056297 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 20 21 22 DE= 2.27D-06 DEPred=-1.89D-06 R=-1.21D+00 Trust test=-1.21D+00 RLast= 5.90D-02 DXMaxT set to 9.12D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00039 0.00260 0.00305 0.00419 0.00631 Eigenvalues --- 0.00719 0.00890 0.01271 0.01488 0.01509 Eigenvalues --- 0.01616 0.01764 0.01783 0.02031 0.02051 Eigenvalues --- 0.02086 0.02112 0.02116 0.02133 0.02146 Eigenvalues --- 0.02154 0.02163 0.02167 0.02189 0.02195 Eigenvalues --- 0.02229 0.02244 0.02281 0.02285 0.02305 Eigenvalues --- 0.02390 0.02468 0.02475 0.02904 0.03725 Eigenvalues --- 0.04453 0.04745 0.04885 0.05259 0.05435 Eigenvalues --- 0.05509 0.05608 0.05701 0.06044 0.06460 Eigenvalues --- 0.07109 0.07994 0.08928 0.09435 0.12652 Eigenvalues --- 0.13974 0.15135 0.15853 0.15995 0.16000 Eigenvalues --- 0.16002 0.16003 0.16010 0.16014 0.16020 Eigenvalues --- 0.16048 0.16132 0.16412 0.16925 0.17226 Eigenvalues --- 0.17720 0.19161 0.19347 0.19746 0.22032 Eigenvalues --- 0.22447 0.22856 0.23356 0.23617 0.24057 Eigenvalues --- 0.24299 0.24409 0.24744 0.24926 0.24970 Eigenvalues --- 0.25148 0.25230 0.25700 0.25792 0.26408 Eigenvalues --- 0.26994 0.27234 0.28656 0.29937 0.30547 Eigenvalues --- 0.30947 0.31817 0.33322 0.34082 0.34567 Eigenvalues --- 0.34710 0.34804 0.34887 0.35138 0.35246 Eigenvalues --- 0.35566 0.35624 0.35655 0.35720 0.35778 Eigenvalues --- 0.35806 0.35882 0.36003 0.36295 0.36831 Eigenvalues --- 0.36889 0.38296 0.40900 0.41610 0.42352 Eigenvalues --- 0.42565 0.42904 0.43817 0.44476 0.45483 Eigenvalues --- 0.45707 0.46715 0.46989 0.47384 0.47518 Eigenvalues --- 0.47745 0.47973 0.49028 0.49971 0.50296 Eigenvalues --- 0.51642 0.52993 0.54269 0.57413 0.62539 Eigenvalues --- 0.64134 1.03133 1.63822 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 RFO step: Lambda=-7.19484070D-06. EnCoef did 6 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.51193 0.15050 0.33757 Iteration 1 RMS(Cart)= 0.02400357 RMS(Int)= 0.00024417 Iteration 2 RMS(Cart)= 0.00040658 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33140 0.00003 -0.00053 0.00095 0.00042 3.33183 R2 3.25367 -0.00002 -0.00029 0.00029 -0.00000 3.25367 R3 2.57983 -0.00006 -0.00014 0.00026 0.00012 2.57996 R4 2.56344 0.00000 0.00063 -0.00105 -0.00042 2.56301 R5 2.68074 -0.00006 0.00021 -0.00041 -0.00020 2.68054 R6 1.84178 -0.00006 -0.00007 -0.00018 -0.00024 1.84154 R7 2.57212 -0.00011 0.00020 -0.00007 0.00014 2.57226 R8 2.75862 0.00000 -0.00012 -0.00052 -0.00064 2.75798 R9 2.54253 0.00008 -0.00026 0.00062 0.00036 2.54288 R10 2.45072 0.00018 0.00008 0.00004 0.00011 2.45084 R11 2.61388 -0.00008 0.00002 0.00012 0.00014 2.61402 R12 2.50186 0.00004 0.00002 -0.00000 0.00001 2.50187 R13 2.50562 0.00002 0.00020 -0.00029 -0.00009 2.50553 R14 2.56616 -0.00000 -0.00003 0.00016 0.00013 2.56630 R15 2.18610 0.00021 0.00002 0.00013 0.00016 2.18625 R16 2.97207 -0.00027 -0.00071 0.00110 0.00040 2.97247 R17 2.93622 0.00000 -0.00004 0.00040 0.00036 2.93658 R18 2.91812 -0.00015 -0.00016 0.00030 0.00014 2.91826 R19 2.90886 -0.00011 -0.00008 0.00009 0.00001 2.90886 R20 2.85796 -0.00005 -0.00006 -0.00003 -0.00009 2.85787 R21 2.06230 -0.00001 0.00004 -0.00032 -0.00029 2.06202 R22 2.06029 0.00001 -0.00004 -0.00004 -0.00008 2.06021 R23 2.05531 0.00001 0.00005 -0.00016 -0.00011 2.05520 R24 2.63740 -0.00009 0.00004 -0.00014 -0.00010 2.63730 R25 2.64400 -0.00000 -0.00012 0.00041 0.00029 2.64429 R26 2.05809 0.00004 0.00003 0.00005 0.00008 2.05817 R27 2.06246 -0.00001 0.00008 -0.00016 -0.00008 2.06238 R28 2.06348 -0.00001 0.00001 -0.00007 -0.00006 2.06342 R29 2.61754 -0.00005 0.00009 -0.00029 -0.00020 2.61734 R30 2.63241 -0.00003 0.00013 -0.00036 -0.00023 2.63218 R31 2.04329 -0.00000 0.00001 -0.00007 -0.00006 2.04322 R32 2.59426 0.00003 0.00026 -0.00031 -0.00005 2.59421 R33 2.78579 -0.00010 0.00010 0.00015 0.00024 2.78603 R34 2.61660 0.00006 -0.00014 0.00038 0.00024 2.61684 R35 2.04417 0.00000 -0.00003 0.00008 0.00005 2.04422 R36 2.61494 0.00003 -0.00014 0.00033 0.00019 2.61513 R37 2.04513 0.00001 -0.00005 0.00014 0.00009 2.04522 R38 2.03898 -0.00004 -0.00001 -0.00012 -0.00013 2.03885 R39 2.03727 0.00001 -0.00016 0.00011 -0.00005 2.03721 R40 2.65633 -0.00006 0.00020 -0.00003 0.00017 2.65650 R41 2.65459 -0.00010 -0.00010 0.00035 0.00025 2.65484 R42 2.03956 -0.00002 0.00001 -0.00005 -0.00004 2.03952 R43 2.61808 0.00013 -0.00001 0.00008 0.00007 2.61815 R44 2.04615 -0.00011 -0.00009 -0.00018 -0.00026 2.04589 R45 2.62146 0.00001 0.00010 -0.00025 -0.00015 2.62131 R46 2.04345 0.00005 -0.00000 -0.00003 -0.00004 2.04342 R47 2.65404 -0.00003 -0.00003 0.00016 0.00013 2.65417 R48 2.04617 -0.00003 -0.00005 -0.00002 -0.00007 2.04610 R49 2.65046 0.00009 -0.00009 0.00027 0.00018 2.65064 R50 2.04646 -0.00005 -0.00005 0.00003 -0.00003 2.04643 R51 2.69884 -0.00003 0.00002 -0.00022 -0.00020 2.69864 A1 1.55876 -0.00002 0.00002 -0.00014 -0.00012 1.55864 A2 1.88927 -0.00016 0.00023 0.00082 0.00105 1.89032 A3 2.10605 0.00001 -0.00066 -0.00063 -0.00129 2.10476 A4 1.90578 -0.00006 0.00000 -0.00011 -0.00010 1.90567 A5 2.27131 0.00004 0.00068 0.00076 0.00143 2.27275 A6 1.96652 -0.00018 -0.00003 -0.00016 -0.00020 1.96633 A7 1.79798 -0.00004 -0.00014 0.00008 -0.00006 1.79792 A8 1.79912 -0.00021 -0.00022 0.00011 -0.00011 1.79901 A9 1.87138 -0.00002 -0.00016 0.00022 0.00007 1.87145 A10 1.90206 0.00007 0.00022 0.00037 0.00059 1.90266 A11 1.92565 -0.00003 -0.00040 -0.00004 -0.00044 1.92521 A12 1.92227 -0.00009 -0.00001 -0.00058 -0.00059 1.92168 A13 1.90810 0.00001 0.00018 -0.00018 0.00000 1.90810 A14 1.93340 0.00006 0.00015 0.00020 0.00035 1.93375 A15 1.94976 0.00002 -0.00031 0.00017 -0.00015 1.94961 A16 1.98289 -0.00009 -0.00017 0.00002 -0.00016 1.98273 A17 1.85357 -0.00002 0.00033 -0.00056 -0.00024 1.85333 A18 1.92243 0.00002 0.00014 -0.00034 -0.00021 1.92222 A19 1.88793 0.00000 -0.00010 0.00031 0.00021 1.88815 A20 1.86143 0.00008 0.00015 0.00045 0.00060 1.86203 A21 1.96112 0.00002 0.00008 0.00004 0.00012 1.96124 A22 1.88692 0.00001 -0.00052 -0.00023 -0.00076 1.88616 A23 1.87106 0.00001 0.00064 0.00041 0.00105 1.87211 A24 1.89716 -0.00003 -0.00007 -0.00043 -0.00050 1.89666 A25 1.94431 -0.00001 0.00000 0.00034 0.00034 1.94465 A26 1.90172 -0.00001 -0.00015 -0.00014 -0.00030 1.90142 A27 2.15163 -0.00004 -0.00021 0.00072 0.00051 2.15213 A28 2.10907 -0.00001 0.00005 -0.00045 -0.00040 2.10867 A29 2.02245 0.00004 0.00016 -0.00027 -0.00011 2.02235 A30 1.93330 0.00006 0.00011 0.00015 0.00026 1.93355 A31 1.93272 -0.00004 -0.00022 0.00019 -0.00003 1.93269 A32 1.91429 -0.00005 0.00004 -0.00047 -0.00043 1.91386 A33 1.89933 0.00000 -0.00009 0.00021 0.00012 1.89945 A34 1.89519 0.00000 0.00009 0.00004 0.00013 1.89532 A35 1.88803 0.00003 0.00007 -0.00013 -0.00005 1.88798 A36 1.97663 0.00008 0.00015 -0.00005 0.00010 1.97674 A37 2.10047 0.00006 -0.00037 0.00043 0.00006 2.10053 A38 2.20537 -0.00014 0.00031 -0.00044 -0.00013 2.20524 A39 2.08528 -0.00007 -0.00004 0.00005 0.00000 2.08529 A40 2.03225 0.00008 0.00013 -0.00022 -0.00009 2.03217 A41 2.16565 -0.00001 -0.00009 0.00017 0.00008 2.16573 A42 2.13601 -0.00001 -0.00007 0.00013 0.00007 2.13608 A43 2.06396 0.00004 -0.00007 -0.00022 -0.00028 2.06368 A44 2.08318 -0.00003 0.00014 0.00008 0.00022 2.08339 A45 1.99543 0.00015 -0.00027 0.00040 0.00013 1.99556 A46 2.08245 -0.00003 -0.00046 0.00041 -0.00005 2.08240 A47 2.20529 -0.00012 0.00072 -0.00079 -0.00007 2.20522 A48 2.04286 0.00001 -0.00016 0.00028 0.00012 2.04298 A49 2.11282 0.00002 -0.00002 0.00012 0.00009 2.11292 A50 2.12751 -0.00003 0.00018 -0.00040 -0.00021 2.12729 A51 2.06413 -0.00001 -0.00016 0.00023 0.00007 2.06420 A52 2.11884 0.00000 -0.00002 0.00015 0.00013 2.11897 A53 2.10021 0.00001 0.00018 -0.00038 -0.00019 2.10001 A54 1.92568 0.00015 0.00016 -0.00006 0.00010 1.92578 A55 2.14742 -0.00009 0.00006 -0.00018 -0.00013 2.14730 A56 2.21008 -0.00006 -0.00022 0.00024 0.00002 2.21009 A57 1.92734 -0.00003 0.00013 -0.00003 0.00011 1.92745 A58 2.10161 -0.00001 -0.00077 0.00047 -0.00029 2.10132 A59 2.25421 0.00004 0.00060 -0.00040 0.00020 2.25441 A60 2.06569 0.00001 -0.00019 0.00034 0.00015 2.06584 A61 2.08223 0.00002 -0.00014 0.00020 0.00007 2.08230 A62 2.13526 -0.00003 0.00032 -0.00055 -0.00022 2.13504 A63 2.12217 -0.00008 0.00076 -0.00067 0.00009 2.12226 A64 2.09393 0.00000 -0.00035 0.00010 -0.00026 2.09367 A65 2.06708 0.00008 -0.00041 0.00057 0.00017 2.06725 A66 1.99620 0.00017 0.00020 -0.00003 0.00017 1.99637 A67 2.12736 -0.00010 -0.00004 -0.00022 -0.00027 2.12709 A68 2.15962 -0.00007 -0.00016 0.00025 0.00009 2.15972 A69 2.11256 -0.00001 0.00013 -0.00021 -0.00008 2.11249 A70 2.10269 -0.00011 0.00076 -0.00062 0.00015 2.10284 A71 2.06793 0.00012 -0.00090 0.00082 -0.00007 2.06786 A72 2.11213 -0.00002 0.00027 -0.00024 0.00003 2.11215 A73 2.07830 0.00004 -0.00007 0.00015 0.00008 2.07837 A74 2.09276 -0.00002 -0.00020 0.00010 -0.00011 2.09266 A75 2.09328 -0.00008 0.00019 -0.00047 -0.00028 2.09301 A76 2.09675 0.00004 -0.00025 0.00023 -0.00002 2.09674 A77 2.09315 0.00003 0.00005 0.00024 0.00029 2.09344 A78 2.09342 -0.00004 0.00008 -0.00040 -0.00032 2.09310 A79 2.09709 0.00000 -0.00020 0.00030 0.00010 2.09720 A80 2.09267 0.00003 0.00012 0.00010 0.00022 2.09289 A81 2.08790 0.00006 -0.00028 0.00076 0.00048 2.08838 A82 2.09696 -0.00005 0.00017 -0.00045 -0.00029 2.09668 A83 2.09832 -0.00001 0.00011 -0.00030 -0.00019 2.09813 A84 3.14119 -0.00000 0.00012 -0.00006 0.00007 3.14126 A85 3.14049 0.00006 0.00101 -0.00030 0.00071 3.14120 D1 0.01118 -0.00007 -0.00094 -0.00043 -0.00137 0.00981 D2 3.11468 -0.00001 0.00163 -0.00212 -0.00048 3.11420 D3 -0.00587 0.00006 0.00150 -0.00084 0.00066 -0.00522 D4 -3.14032 0.00002 0.00454 -0.00707 -0.00252 3.14034 D5 -2.77996 0.00003 0.00676 0.00651 0.01327 -2.76670 D6 -0.69963 -0.00005 0.00679 0.00615 0.01293 -0.68669 D7 1.42680 0.00005 0.00686 0.00661 0.01347 1.44027 D8 -3.13727 0.00001 -0.00339 -0.00246 -0.00585 3.14007 D9 -0.00462 0.00004 0.00119 0.00027 0.00145 -0.00317 D10 -0.99971 -0.00002 -0.00791 -0.00560 -0.01351 -1.01322 D11 1.09390 -0.00003 -0.00829 -0.00626 -0.01455 1.07935 D12 -3.14146 -0.00003 -0.00840 -0.00633 -0.01474 3.12699 D13 2.15293 -0.00005 -0.01356 -0.00896 -0.02252 2.13041 D14 -2.03664 -0.00007 -0.01394 -0.00962 -0.02356 -2.06021 D15 0.01118 -0.00007 -0.01406 -0.00969 -0.02375 -0.01257 D16 0.00180 -0.00008 -0.00185 -0.00028 -0.00212 -0.00032 D17 -3.13773 0.00001 0.00030 0.00104 0.00134 -3.13639 D18 3.13333 -0.00005 0.00330 0.00278 0.00608 3.13941 D19 -0.00620 0.00004 0.00545 0.00410 0.00955 0.00334 D20 -0.01323 0.00006 0.00011 0.00158 0.00169 -0.01154 D21 -3.11400 -0.00001 -0.00264 0.00337 0.00073 -3.11327 D22 0.00872 -0.00001 0.00110 -0.00229 -0.00119 0.00754 D23 -3.13774 -0.00001 -0.00085 0.00257 0.00172 -3.13602 D24 0.00609 0.00002 -0.00017 -0.00018 -0.00034 0.00574 D25 -3.13778 -0.00004 -0.00095 -0.00008 -0.00103 -3.13881 D26 0.00179 0.00008 0.00163 0.00016 0.00178 0.00358 D27 3.14123 -0.00001 -0.00062 -0.00122 -0.00184 3.13940 D28 -0.00509 -0.00006 -0.00090 0.00002 -0.00088 -0.00597 D29 3.13883 -0.00001 -0.00010 -0.00008 -0.00018 3.13865 D30 -0.91759 0.00002 0.00248 -0.00087 0.00161 -0.91598 D31 1.27031 -0.00001 0.00227 -0.00118 0.00108 1.27139 D32 -2.97230 0.00002 0.00256 -0.00099 0.00158 -2.97073 D33 -2.98488 0.00000 0.00230 -0.00112 0.00118 -2.98370 D34 -0.79698 -0.00003 0.00210 -0.00144 0.00066 -0.79633 D35 1.24359 0.00000 0.00239 -0.00124 0.00115 1.24474 D36 1.17012 -0.00002 0.00201 -0.00089 0.00112 1.17124 D37 -2.92517 -0.00005 0.00180 -0.00120 0.00060 -2.92457 D38 -0.88460 -0.00002 0.00210 -0.00101 0.00109 -0.88351 D39 1.14460 0.00001 -0.00168 -0.00104 -0.00272 1.14188 D40 -0.94305 0.00001 -0.00103 -0.00049 -0.00152 -0.94457 D41 -3.03869 0.00004 -0.00080 -0.00024 -0.00104 -3.03973 D42 -3.09023 -0.00003 -0.00174 -0.00088 -0.00262 -3.09286 D43 1.10529 -0.00003 -0.00110 -0.00033 -0.00143 1.10387 D44 -0.99034 0.00000 -0.00086 -0.00008 -0.00095 -0.99128 D45 -0.97711 -0.00004 -0.00142 -0.00136 -0.00278 -0.97990 D46 -3.06477 -0.00004 -0.00078 -0.00081 -0.00158 -3.06635 D47 1.12278 -0.00001 -0.00054 -0.00056 -0.00110 1.12168 D48 -3.10035 -0.00007 -0.00211 -0.00126 -0.00338 -3.10373 D49 0.05061 -0.00005 -0.00221 -0.00122 -0.00343 0.04719 D50 1.12891 -0.00003 -0.00179 -0.00140 -0.00320 1.12571 D51 -2.00332 -0.00001 -0.00189 -0.00136 -0.00325 -2.00656 D52 -0.99257 0.00004 -0.00200 -0.00069 -0.00269 -0.99526 D53 2.15840 0.00006 -0.00210 -0.00065 -0.00274 2.15565 D54 1.12676 -0.00002 0.00424 -0.00005 0.00419 1.13095 D55 -0.98221 -0.00003 0.00442 -0.00054 0.00389 -0.97833 D56 -3.06471 -0.00001 0.00444 -0.00020 0.00424 -3.06046 D57 -1.09419 0.00007 0.00460 0.00007 0.00467 -1.08952 D58 3.08002 0.00006 0.00479 -0.00042 0.00437 3.08439 D59 0.99753 0.00008 0.00481 -0.00008 0.00472 1.00225 D60 -3.12245 -0.00003 0.00440 -0.00045 0.00395 -3.11851 D61 1.05176 -0.00004 0.00459 -0.00094 0.00364 1.05540 D62 -1.03073 -0.00003 0.00461 -0.00061 0.00400 -1.02673 D63 1.92444 -0.00005 0.00235 0.00060 0.00295 1.92739 D64 -1.26062 0.00003 0.00528 -0.00131 0.00397 -1.25665 D65 -2.15634 -0.00008 0.00191 0.00056 0.00247 -2.15388 D66 0.94179 -0.00000 0.00484 -0.00136 0.00348 0.94527 D67 -0.11155 -0.00002 0.00195 0.00100 0.00295 -0.10860 D68 2.98658 0.00005 0.00488 -0.00092 0.00396 2.99055 D69 0.00656 -0.00001 -0.00009 0.00052 0.00043 0.00699 D70 -3.13577 0.00001 -0.00019 0.00053 0.00033 -3.13544 D71 3.13921 -0.00003 0.00001 0.00047 0.00048 3.13969 D72 -0.00312 -0.00001 -0.00010 0.00048 0.00038 -0.00274 D73 3.13546 -0.00000 0.00028 -0.00035 -0.00007 3.13539 D74 0.00311 -0.00001 0.00001 -0.00042 -0.00041 0.00271 D75 0.00257 0.00002 0.00019 -0.00031 -0.00012 0.00245 D76 -3.12977 0.00001 -0.00008 -0.00038 -0.00046 -3.13023 D77 -3.14061 0.00001 -0.00015 -0.00028 -0.00042 -3.14103 D78 0.00142 0.00001 -0.00007 -0.00008 -0.00015 0.00126 D79 0.00170 -0.00000 -0.00004 -0.00029 -0.00033 0.00137 D80 -3.13946 -0.00000 0.00003 -0.00009 -0.00006 -3.13952 D81 -0.00071 -0.00001 -0.00014 -0.00003 -0.00017 -0.00088 D82 -3.14030 -0.00001 -0.00013 0.00019 0.00006 -3.14024 D83 3.13153 -0.00001 0.00013 0.00004 0.00017 3.13171 D84 -0.00806 0.00000 0.00014 0.00026 0.00040 -0.00766 D85 -0.00004 -0.00004 -0.00180 0.00191 0.00012 0.00008 D86 3.13361 -0.00000 -0.00520 0.00885 0.00365 3.13726 D87 -3.13635 -0.00004 0.00033 -0.00336 -0.00303 -3.13938 D88 -0.00271 -0.00000 -0.00307 0.00357 0.00050 -0.00220 D89 3.12283 0.00000 -0.04540 0.08114 0.03574 -3.12461 D90 -0.01833 -0.00001 -0.04566 0.08175 0.03609 0.01776 D91 -0.02427 0.00000 -0.04762 0.08665 0.03903 0.01476 D92 3.11775 -0.00001 -0.04788 0.08726 0.03938 -3.12606 D93 -3.14117 -0.00001 -0.00005 -0.00021 -0.00026 -3.14143 D94 0.00041 0.00001 0.00010 -0.00009 0.00001 0.00042 D95 -0.00001 -0.00001 -0.00012 -0.00041 -0.00053 -0.00054 D96 3.14156 0.00001 0.00003 -0.00029 -0.00026 3.14130 D97 3.14071 0.00002 0.00014 0.00036 0.00050 3.14120 D98 -0.00087 -0.00000 -0.00002 0.00024 0.00023 -0.00064 D99 -0.00286 0.00001 0.00013 0.00014 0.00027 -0.00259 D100 3.13875 -0.00001 -0.00002 0.00002 0.00000 3.13875 D101 3.14017 -0.00001 -0.00275 0.00463 0.00188 -3.14113 D102 -0.00133 -0.00003 -0.00575 0.00947 0.00373 0.00240 D103 -0.00184 0.00000 -0.00249 0.00403 0.00154 -0.00030 D104 3.13984 -0.00002 -0.00549 0.00887 0.00338 -3.13996 D105 -3.14027 0.00002 0.00241 -0.00406 -0.00165 3.14126 D106 0.00133 0.00000 0.00107 -0.00278 -0.00172 -0.00039 D107 0.00173 0.00001 0.00215 -0.00347 -0.00131 0.00042 D108 -3.13985 -0.00001 0.00081 -0.00219 -0.00138 -3.14123 D109 0.00093 -0.00001 0.00121 -0.00202 -0.00081 0.00012 D110 -3.14142 -0.00000 -0.00036 0.00077 0.00041 -3.14101 D111 -3.14075 0.00001 0.00414 -0.00676 -0.00262 3.13982 D112 0.00009 0.00002 0.00257 -0.00397 -0.00140 -0.00131 D113 -0.00072 -0.00001 -0.00054 0.00090 0.00036 -0.00035 D114 3.14141 -0.00001 -0.00088 0.00152 0.00064 -3.14114 D115 3.14087 0.00001 0.00081 -0.00038 0.00043 3.14130 D116 -0.00019 0.00000 0.00047 0.00023 0.00070 0.00051 D117 0.00013 0.00001 0.00046 -0.00063 -0.00017 -0.00004 D118 3.14045 0.00001 -0.00007 0.00043 0.00036 3.14081 D119 -3.14071 0.00000 0.00203 -0.00342 -0.00139 3.14109 D120 -0.00039 0.00001 0.00149 -0.00235 -0.00086 -0.00125 D121 -0.00024 -0.00000 -0.00079 0.00118 0.00039 0.00016 D122 -3.14055 -0.00000 -0.00026 0.00012 -0.00014 -3.14069 D123 3.14083 0.00001 -0.00045 0.00057 0.00012 3.14095 D124 0.00051 0.00000 0.00009 -0.00050 -0.00041 0.00010 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.157090 0.001800 NO RMS Displacement 0.024059 0.001200 NO Predicted change in Energy=-1.321696D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749025 -1.735144 2.540515 2 9 0 -3.576305 -1.151231 1.749527 3 9 0 -7.066704 -1.186841 -1.385599 4 8 0 -0.923523 0.301714 -1.310312 5 7 0 -2.133447 2.077196 0.717328 6 7 0 1.559945 -1.013624 0.212777 7 7 0 -1.816617 2.810949 -0.384506 8 7 0 -3.446150 3.832252 0.791559 9 7 0 8.712003 0.924478 -1.611208 10 6 0 -1.588426 -0.202826 -0.163390 11 6 0 -0.889088 -1.558049 0.221972 12 6 0 -1.444642 0.821177 0.996595 13 6 0 -3.076593 -0.467537 -0.479750 14 6 0 -0.812329 -2.520146 -0.977168 15 6 0 0.482024 -1.379139 0.834471 16 6 0 -3.991997 -0.925805 0.468784 17 6 0 -3.582733 -0.264200 -1.768357 18 6 0 2.666462 -0.975261 1.042004 19 6 0 -5.327872 -1.175146 0.201211 20 6 0 -4.917027 -0.499416 -2.091586 21 6 0 -3.106647 2.705384 1.402164 22 6 0 2.412090 -1.336095 2.341876 23 6 0 -5.763183 -0.951403 -1.094181 24 6 0 3.970890 -0.570675 0.486708 25 6 0 -2.633347 3.849198 -0.296237 26 6 0 5.130188 -0.534332 1.280980 27 6 0 4.075399 -0.208727 -0.866719 28 6 0 6.350102 -0.151743 0.747180 29 6 0 5.291545 0.175820 -1.411938 30 6 0 6.440274 0.207398 -0.607654 31 6 0 7.695227 0.603383 -1.162302 32 1 0 -1.516662 -2.017337 0.987389 33 1 0 -0.386293 1.040420 1.139414 34 1 0 -1.852435 0.429018 1.925418 35 1 0 -0.174516 -2.111943 -1.759971 36 1 0 -1.805696 -2.701684 -1.391108 37 1 0 -0.397847 -3.477304 -0.654171 38 1 0 -1.089717 1.260464 -1.363481 39 1 0 -2.903915 0.080396 -2.536154 40 1 0 -5.995705 -1.528324 0.975456 41 1 0 -5.291409 -0.337938 -3.094133 42 1 0 -3.524010 2.319052 2.319012 43 1 0 3.090480 -1.393713 3.177731 44 1 0 -2.637045 4.635826 -1.035166 45 1 0 5.087674 -0.808020 2.327591 46 1 0 3.190030 -0.232662 -1.487061 47 1 0 7.233953 -0.129502 1.372205 48 1 0 5.356168 0.452459 -2.456935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435662 0.000000 3 F 8.763596 4.691818 0.000000 4 O 4.666378 4.302432 6.321403 0.000000 5 N 5.115329 3.683750 6.277997 2.954247 0.000000 6 N 2.568376 5.362985 8.775185 3.196487 4.842405 7 N 5.983747 4.832129 6.674423 2.819750 1.361180 8 N 7.187088 5.076391 6.560466 4.821432 2.192925 9 N 9.365865 12.907580 15.920934 9.660317 11.152338 10 C 3.888802 2.917257 5.698562 1.418481 2.504238 11 C 2.844366 3.117702 6.394139 2.409938 3.874121 12 C 3.705488 3.000215 6.427640 2.421411 1.459461 13 C 5.036286 2.384707 4.154389 2.432548 2.966173 14 C 3.927869 4.116838 6.407942 2.843632 5.074665 15 C 1.763127 4.166450 7.870767 3.066092 4.335973 16 C 5.236830 1.365254 3.600097 3.753334 3.540338 17 C 6.284439 3.627998 3.624337 2.757075 3.709608 18 C 2.549417 6.285197 10.033570 4.477951 5.697547 19 C 6.535642 2.337913 2.354068 4.885091 4.587859 20 C 7.422097 4.120260 2.364758 4.147322 4.719877 21 C 5.990019 3.900605 6.213138 4.230979 1.345637 22 C 1.721768 6.020460 10.186456 5.210299 5.911990 23 C 7.498941 3.592916 1.356289 5.003932 5.062505 24 C 3.994312 7.674106 11.212210 5.286361 6.657878 25 C 7.118461 5.484397 6.797282 4.066508 2.101715 26 C 4.714124 8.740888 12.502022 6.637859 7.739391 27 C 5.000396 8.141353 11.196981 5.044456 6.803265 28 C 6.090590 10.026826 13.624641 7.572616 8.771526 29 C 6.317291 9.507613 12.433175 6.217173 7.954842 30 C 6.787840 10.379501 13.601013 7.397846 8.874707 31 C 8.211535 11.773057 14.871764 8.625298 10.114740 32 H 2.761371 2.360746 6.092926 3.318018 4.149525 33 H 3.309953 3.918131 7.480927 2.614472 2.074996 34 H 3.439409 2.345177 6.384547 3.368833 2.062751 35 H 4.414644 4.981135 6.964066 2.566894 5.246266 36 H 4.787323 3.924608 5.474758 3.131320 5.233605 37 H 3.815292 4.614215 7.089066 3.871413 5.978778 38 H 5.253172 4.657275 6.458650 0.974499 2.467020 39 H 6.512506 4.509554 4.500941 2.339578 3.894352 40 H 6.927017 2.568050 2.615001 5.856689 5.289937 41 H 8.377845 5.202313 2.606030 4.761261 5.507524 42 H 5.894437 3.517088 6.210161 4.899406 2.134842 43 H 2.450516 6.822359 11.137106 6.255335 6.737225 44 H 8.052343 6.490513 7.324488 4.668661 3.141884 45 H 4.441709 8.690023 12.714566 7.113392 7.941160 46 H 4.943413 7.556624 10.301521 4.151881 6.207591 47 H 6.782133 10.864989 14.602473 8.598037 9.646065 48 H 7.140441 10.002761 12.576279 6.385294 8.295183 6 7 8 9 10 6 N 0.000000 7 N 5.136660 0.000000 8 N 6.991315 2.254233 0.000000 9 N 7.631192 10.766402 12.729851 0.000000 10 C 3.272787 3.030478 4.543667 10.462592 0.000000 11 C 2.508834 4.507357 5.993191 10.084862 1.572962 12 C 3.606718 2.450509 3.621414 10.486599 1.553970 13 C 4.719670 3.513556 4.498998 11.924298 1.544278 14 C 3.051764 5.457143 7.100589 10.147923 2.575759 15 C 1.296927 4.932189 6.526176 8.889351 2.581899 16 C 5.558535 4.407234 4.800129 13.005442 2.588338 17 C 5.561804 3.806672 4.832467 12.353064 2.560653 18 C 1.383282 6.038900 7.780676 6.870015 4.489288 19 C 6.889720 5.344243 5.381768 14.311232 3.880953 20 C 6.893886 4.846151 5.407343 13.711627 3.858172 21 C 6.084631 2.206243 1.325870 12.326091 3.635056 22 C 2.315859 6.520206 7.964563 7.773414 4.854358 23 C 7.439101 5.498574 5.639859 14.605385 4.342274 24 C 2.466555 6.759410 8.630826 5.395821 5.609272 25 C 6.441260 1.323934 1.358027 11.789831 4.186694 26 C 3.757314 7.888145 9.636397 4.829315 6.880107 27 C 2.853187 6.638284 8.697878 4.830789 5.707330 28 C 4.896328 8.760911 10.575478 3.506968 7.990743 29 C 4.240202 7.650196 9.724824 3.507097 7.002589 30 C 5.097216 8.660515 10.622558 2.584971 8.051440 31 C 6.492090 9.795585 11.763224 1.156915 9.371980 32 H 3.327609 5.028361 6.162707 10.955938 2.149859 33 H 2.977515 2.739148 4.156687 9.505701 2.165198 34 H 4.081507 3.318226 3.925247 11.151706 2.198192 35 H 2.847173 5.368730 7.248954 9.392135 2.862331 36 H 4.092620 5.603793 7.081486 11.127421 2.792632 37 H 3.264088 6.451957 8.050583 10.162724 3.518601 38 H 3.831027 1.972506 4.100130 9.810605 1.957075 39 H 5.355329 3.642489 5.044216 11.683217 2.727771 40 H 7.611468 6.176047 5.938840 15.133530 4.741099 41 H 7.637621 5.415879 5.991166 14.138187 4.724362 42 H 6.433471 3.235145 2.151499 12.927161 4.033444 43 H 3.358267 7.378910 8.702416 7.740121 5.871410 44 H 7.147613 2.103958 2.153441 11.954364 5.027141 45 H 4.118202 8.253583 9.834514 5.625962 7.151333 46 H 2.481235 5.962023 8.108916 5.643277 4.958492 47 H 5.858353 9.677039 11.406017 3.492314 8.955322 48 H 4.867039 7.829833 9.972789 3.492805 7.342829 11 12 13 14 15 11 C 0.000000 12 C 2.563084 0.000000 13 C 2.542992 2.550224 0.000000 14 C 1.539305 3.931921 3.096372 0.000000 15 C 1.512320 2.929116 3.901531 2.501856 0.000000 16 C 3.176270 3.133616 1.395597 3.839659 4.511773 17 C 3.590429 3.659841 1.399296 3.659291 4.953791 18 C 3.695136 4.486695 5.962902 4.308795 2.231134 19 C 4.455317 4.438177 2.456151 4.856719 5.847864 20 C 4.764194 4.830972 2.446677 4.708908 6.203666 21 C 4.948462 2.544991 3.689164 6.183144 5.466640 22 C 3.929508 4.619306 6.232304 4.776496 2.449343 23 C 5.084986 5.114996 2.798110 5.194767 6.550211 24 C 4.966324 5.614733 7.114189 5.368664 3.598158 25 C 5.705200 3.500478 4.343310 6.659453 6.190278 26 C 6.196868 6.719127 8.393800 6.660045 4.745366 27 C 5.258521 5.916375 7.167127 5.407841 4.144424 28 C 7.393200 7.859187 9.511449 7.738419 5.995704 29 C 6.623910 7.182878 8.444443 6.686893 5.531342 30 C 7.584499 8.069836 9.541627 7.757338 6.332265 31 C 8.959825 9.393907 10.846421 9.064724 7.742597 32 H 1.091173 2.839443 2.643437 2.146715 2.103670 33 H 2.801169 1.090215 3.483295 4.164020 2.588674 34 H 2.788943 1.087564 2.843802 4.266661 3.147903 35 H 2.178418 4.220790 3.572826 1.089135 2.774738 36 H 2.179473 4.271070 2.727117 1.091366 3.454851 37 H 2.166214 4.722050 4.032964 1.091913 2.718919 38 H 3.240050 2.426706 2.777524 3.810405 3.777415 39 H 3.788310 3.893399 2.135145 3.683475 4.995592 40 H 5.161992 5.121794 3.429885 5.627063 6.480980 41 H 5.644967 5.733692 3.428878 5.413476 7.060492 42 H 5.135397 2.883779 3.974711 6.452585 5.650556 43 H 4.959887 5.498220 7.229644 5.810676 3.506440 44 H 6.557427 4.483462 5.152282 7.385181 7.028794 45 H 6.381055 6.862725 8.640159 6.975877 4.875203 46 H 4.616996 5.362771 6.351410 4.638044 3.746628 47 H 8.327519 8.738586 10.480999 8.716501 6.887619 48 H 7.086742 7.636350 8.710173 7.005459 6.159983 16 17 18 19 20 16 C 0.000000 17 C 2.368547 0.000000 18 C 6.683270 6.888844 0.000000 19 C 1.385037 2.784695 8.040912 0.000000 20 C 2.755536 1.392891 8.219192 2.425350 0.000000 21 C 3.852347 4.370044 6.856066 4.629756 5.074890 22 C 6.684994 7.347168 1.372797 8.032146 8.606485 23 C 2.362333 2.383511 8.696136 1.384774 1.383867 24 C 7.970822 7.889009 1.474305 9.322760 9.254606 25 C 5.023130 4.470851 7.290698 5.722932 5.229619 26 C 9.166633 9.235064 2.514253 10.533164 10.598205 27 C 8.208571 7.711226 2.493171 9.512935 9.080117 28 C 10.374762 10.247038 3.786068 11.735438 11.624443 29 C 9.535976 8.892326 3.773312 10.825866 10.253429 30 C 10.548703 10.101005 4.285057 11.876656 11.475623 31 C 11.899162 11.327506 5.713105 13.214516 12.694436 32 H 2.754573 3.864747 4.311315 3.981542 4.831837 33 H 4.161356 4.513801 3.659477 5.496195 5.773908 34 H 2.921482 4.137446 4.813819 4.198202 5.137124 35 H 4.576836 3.876876 4.149008 5.592933 5.020122 36 H 3.375330 3.039985 5.375944 4.155901 3.875697 37 H 4.548526 4.659286 4.304325 5.507881 5.599729 38 H 4.069422 2.950196 4.989359 5.132486 4.274999 39 H 3.350524 1.081227 6.704233 3.865892 2.141598 40 H 2.152810 3.866387 8.680060 1.081754 3.410123 41 H 3.837764 2.163953 8.991192 3.400226 1.082283 42 H 3.764499 4.835620 7.127776 4.466365 5.416422 43 H 7.597289 8.382801 2.217255 8.931746 9.627337 44 H 5.918573 5.044021 7.995382 6.522008 5.717085 45 H 9.268736 9.604608 2.746447 10.636723 10.941591 46 H 7.475780 6.778676 2.687331 8.734597 8.133940 47 H 11.290359 11.264189 4.656856 12.659543 12.640451 48 H 9.891796 8.993981 4.638478 11.129400 10.323666 21 22 23 24 25 21 C 0.000000 22 C 6.904568 0.000000 23 C 5.163430 8.876349 0.000000 24 C 7.852524 2.541136 9.868959 0.000000 25 C 2.101640 7.700866 5.786049 7.985250 0.000000 26 C 8.851886 3.025951 11.157099 1.405760 9.054028 27 C 8.075992 3.785847 9.869195 1.404881 7.861264 28 C 9.900620 4.410633 12.278508 2.429815 9.889318 29 C 9.211270 4.966716 11.116592 2.430276 8.805817 30 C 10.070899 5.225741 12.268003 2.810851 9.782142 31 C 11.299353 6.629659 13.548093 4.238907 10.861162 32 H 5.000418 4.211155 4.847896 5.697082 6.108266 33 H 3.200229 3.863248 6.153638 4.691129 3.872929 34 H 2.651166 4.634138 5.130058 6.081150 4.152494 35 H 6.465533 4.910970 5.746593 4.960591 6.612380 36 H 6.223442 5.795665 4.337436 6.437107 6.693117 37 H 7.056326 4.632151 5.946480 5.369912 7.668325 38 H 3.715453 5.721402 5.177467 5.690870 3.197397 39 H 4.737300 7.352656 3.364418 7.538205 4.392528 40 H 5.143250 8.520274 2.161088 10.024419 6.468415 41 H 5.852493 9.481056 2.144462 9.933115 5.694350 42 H 1.078913 6.971220 5.230646 8.239016 3.158189 43 H 7.639346 1.078047 9.840336 2.948579 8.504044 44 H 3.144474 8.518335 6.402605 8.549184 1.079266 45 H 8.963666 2.727236 11.378497 2.166193 9.390864 46 H 7.525150 4.059990 8.990605 2.149362 7.210504 47 H 10.722195 5.064236 13.254589 3.409739 10.769278 48 H 9.570139 5.907208 11.290169 3.410401 8.946441 26 27 28 29 30 26 C 0.000000 27 C 2.414790 0.000000 28 C 1.385463 2.789658 0.000000 29 C 2.789652 1.387138 2.426856 0.000000 30 C 2.415249 2.415142 1.404525 1.402658 0.000000 31 C 3.720679 3.721566 2.454730 2.454143 1.428056 32 H 6.816606 6.162786 8.088518 7.544428 8.414657 33 H 5.738592 5.048924 6.852308 6.284487 7.095646 34 H 7.078161 6.583461 8.307054 7.889139 8.673788 35 H 6.314754 4.741508 7.259396 5.935723 7.103705 36 H 7.742348 6.409142 8.808605 7.658414 8.779100 37 H 6.554773 5.544249 7.652317 6.803580 7.767824 38 H 6.992973 5.392931 7.861305 6.472967 7.640745 39 H 8.916009 7.182021 9.821966 8.272759 9.541966 40 H 11.174383 10.322890 12.424413 11.662151 12.655929 41 H 11.304418 9.628871 12.260308 10.728124 12.004681 42 H 9.171393 8.619139 10.299203 9.809559 10.597708 43 H 2.914894 4.328029 4.251495 5.326648 5.302247 44 H 9.613791 8.279793 10.337621 9.104733 10.108980 45 H 1.082639 3.404038 2.126528 3.872155 3.387664 46 H 3.393710 1.081330 3.870973 2.142164 3.395747 47 H 2.144303 3.872405 1.082748 3.408463 2.159460 48 H 3.872574 2.146235 3.408712 1.082924 2.157587 31 32 33 34 35 31 C 0.000000 32 H 9.815715 0.000000 33 H 8.414266 3.263545 0.000000 34 H 10.036048 2.641457 1.772339 0.000000 35 H 8.346440 3.059133 4.288202 4.780585 0.000000 36 H 10.061977 2.491811 4.735145 4.561012 1.773303 37 H 9.077888 2.465354 4.860752 4.901985 1.771124 38 H 8.811780 4.056211 2.609159 3.477053 3.516806 39 H 10.700599 4.329008 4.557398 4.597040 3.585866 40 H 14.019836 4.505674 6.171777 4.679776 6.458282 41 H 13.163236 5.807574 6.624421 6.132753 5.577605 42 H 11.871577 4.960537 3.587704 2.553685 6.891366 43 H 6.635358 5.139286 4.708257 5.415075 5.962965 44 H 11.092007 7.043477 4.766721 5.203644 7.219542 45 H 4.579383 6.846594 5.898543 7.060957 6.789626 46 H 4.593608 5.609004 4.616189 6.124483 3.863463 47 H 2.678362 8.960205 7.713044 9.120330 8.284081 48 H 2.677695 8.074593 6.801124 8.436203 6.135991 36 37 38 39 40 36 H 0.000000 37 H 1.768249 0.000000 38 H 4.026414 4.840273 0.000000 39 H 3.202684 4.741252 2.461512 0.000000 40 H 4.953137 6.147375 6.108738 4.947580 0.000000 41 H 4.542883 6.305235 4.817081 2.487262 4.298209 42 H 6.474981 7.225680 4.539509 5.382261 4.766206 43 H 6.823314 5.585091 6.718727 8.411555 9.350234 44 H 7.393030 8.425085 3.727612 4.803762 7.302051 45 H 8.058117 6.790208 7.487509 9.397383 11.188762 46 H 5.573380 4.908591 4.534416 6.191508 9.597940 47 H 9.796289 8.576616 8.871271 10.867184 13.309318 48 H 7.897906 7.197339 6.587712 8.268838 12.023719 41 42 43 44 45 41 H 0.000000 42 H 6.283743 0.000000 43 H 10.521739 7.633708 0.000000 44 H 6.001943 4.171890 9.322467 0.000000 45 H 11.719277 9.161864 2.248235 10.030697 0.000000 46 H 8.632994 8.128701 4.808142 7.606655 4.299263 47 H 13.299485 11.073645 4.693242 11.222317 2.445334 48 H 10.695871 10.254336 6.347532 9.133096 4.955057 46 47 48 46 H 0.000000 47 H 4.953721 0.000000 48 H 2.470263 4.304308 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2701193 0.0616250 0.0586907 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 3073.0338067171 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.22D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-12418.chk" B after Tr= 0.000090 0.000803 -0.000138 Rot= 1.000000 0.000674 0.000022 -0.000149 Ang= 0.08 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42390243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 364 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3407 3189. Error on total polarization charges = 0.02055 SCF Done: E(RB3LYP) = -1795.82344416 A.U. after 12 cycles NFock= 12 Conv=0.48D-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 -0.000022005 0.000077620 -0.000080830 2 9 0.000053600 0.000034965 -0.000079365 3 9 -0.000115014 -0.000027026 -0.000013506 4 8 0.000101653 -0.000022755 -0.000020931 5 7 0.000006785 0.000077117 -0.000046276 6 7 0.000198061 0.000100728 -0.000137472 7 7 0.000000312 -0.000051834 -0.000011110 8 7 -0.000082965 0.000181937 0.000035450 9 7 0.000028911 0.000003179 -0.000007527 10 6 -0.000080372 -0.000117189 0.000103360 11 6 -0.000040345 0.000113744 -0.000115513 12 6 0.000000440 -0.000072968 -0.000021417 13 6 0.000072178 0.000078543 -0.000057774 14 6 -0.000004020 0.000093272 0.000059777 15 6 -0.000053173 -0.000114317 0.000157264 16 6 0.000062073 -0.000030486 0.000104352 17 6 0.000130345 -0.000012450 0.000121584 18 6 -0.000099082 0.000026088 -0.000078669 19 6 -0.000047918 0.000004262 -0.000057973 20 6 -0.000100389 -0.000014115 -0.000015182 21 6 0.000121602 -0.000018008 -0.000139497 22 6 0.000089075 -0.000045085 0.000031755 23 6 0.000155431 0.000032966 0.000032168 24 6 -0.000006067 0.000035102 -0.000050828 25 6 -0.000046883 -0.000144782 0.000105379 26 6 -0.000096015 -0.000056645 -0.000014106 27 6 -0.000063728 -0.000085350 0.000252421 28 6 0.000065101 0.000054529 -0.000139250 29 6 0.000043616 0.000029334 -0.000016758 30 6 0.000005720 -0.000021658 0.000089709 31 6 0.000028061 0.000019471 -0.000016087 32 1 -0.000060740 -0.000024859 0.000019429 33 1 0.000015306 -0.000020892 0.000018365 34 1 -0.000032736 -0.000039975 0.000043008 35 1 -0.000000265 0.000004709 -0.000013776 36 1 -0.000029721 0.000010008 -0.000005177 37 1 0.000025073 -0.000014143 -0.000000647 38 1 -0.000072202 -0.000024534 0.000025939 39 1 -0.000010750 -0.000014338 -0.000039802 40 1 0.000001574 0.000001202 -0.000017339 41 1 0.000023747 0.000006054 0.000016955 42 1 -0.000011159 -0.000014610 -0.000007448 43 1 0.000019954 0.000007992 0.000020221 44 1 0.000001618 0.000006421 0.000015720 45 1 -0.000126459 0.000000396 -0.000014090 46 1 -0.000060151 0.000000893 -0.000042140 47 1 0.000004400 0.000008058 -0.000032059 48 1 0.000007524 -0.000020573 0.000039693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252421 RMS 0.000068125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000255484 RMS 0.000050031 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 20 21 22 23 DE= -6.01D-07 DEPred=-1.32D-06 R= 4.55D-01 Trust test= 4.55D-01 RLast= 9.51D-02 DXMaxT set to 9.12D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00014 0.00269 0.00295 0.00407 0.00607 Eigenvalues --- 0.00711 0.00893 0.01329 0.01491 0.01520 Eigenvalues --- 0.01594 0.01763 0.01777 0.02029 0.02049 Eigenvalues --- 0.02088 0.02111 0.02126 0.02145 0.02151 Eigenvalues --- 0.02156 0.02163 0.02169 0.02189 0.02194 Eigenvalues --- 0.02229 0.02243 0.02281 0.02285 0.02303 Eigenvalues --- 0.02387 0.02469 0.02473 0.02921 0.03726 Eigenvalues --- 0.04524 0.04734 0.04876 0.05202 0.05441 Eigenvalues --- 0.05513 0.05561 0.05672 0.06011 0.06440 Eigenvalues --- 0.07082 0.08040 0.08941 0.09432 0.12752 Eigenvalues --- 0.14640 0.14902 0.15859 0.15961 0.16000 Eigenvalues --- 0.16001 0.16002 0.16009 0.16010 0.16020 Eigenvalues --- 0.16033 0.16108 0.16415 0.16711 0.17229 Eigenvalues --- 0.18012 0.19081 0.19525 0.20086 0.22030 Eigenvalues --- 0.22434 0.22781 0.23511 0.23716 0.24019 Eigenvalues --- 0.24295 0.24576 0.24794 0.24952 0.25018 Eigenvalues --- 0.25134 0.25615 0.25717 0.25877 0.26409 Eigenvalues --- 0.26930 0.27229 0.28652 0.29341 0.30074 Eigenvalues --- 0.31029 0.31905 0.33343 0.33985 0.34567 Eigenvalues --- 0.34689 0.34778 0.34878 0.35126 0.35273 Eigenvalues --- 0.35524 0.35618 0.35654 0.35726 0.35753 Eigenvalues --- 0.35796 0.35862 0.35992 0.36205 0.36636 Eigenvalues --- 0.36808 0.38253 0.40820 0.41423 0.42372 Eigenvalues --- 0.42660 0.42894 0.44167 0.44473 0.45501 Eigenvalues --- 0.45646 0.46616 0.46757 0.47378 0.47513 Eigenvalues --- 0.47717 0.47971 0.48860 0.49901 0.50326 Eigenvalues --- 0.51667 0.52967 0.54264 0.57516 0.62373 Eigenvalues --- 0.63148 0.91957 1.49967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 RFO step: Lambda=-6.22410459D-06. EnCoef did 100 forward-backward iterations EnCoef did 8 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.16555 0.38215 0.45231 0.00000 Iteration 1 RMS(Cart)= 0.01511273 RMS(Int)= 0.00010415 Iteration 2 RMS(Cart)= 0.00017229 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33183 -0.00007 -0.00060 0.00000 -0.00060 3.33123 R2 3.25367 -0.00001 -0.00010 0.00000 -0.00010 3.25357 R3 2.57996 -0.00006 -0.00018 0.00000 -0.00018 2.57978 R4 2.56301 0.00012 0.00063 0.00000 0.00063 2.56364 R5 2.68054 -0.00001 0.00025 0.00000 0.00025 2.68079 R6 1.84154 -0.00001 0.00014 0.00000 0.00014 1.84168 R7 2.57226 -0.00009 -0.00003 0.00000 -0.00003 2.57223 R8 2.75798 0.00005 0.00045 0.00000 0.00045 2.75843 R9 2.54288 -0.00005 -0.00039 0.00000 -0.00039 2.54249 R10 2.45084 0.00012 0.00006 0.00000 0.00006 2.45090 R11 2.61402 -0.00012 -0.00017 0.00000 -0.00017 2.61386 R12 2.50187 0.00003 -0.00001 0.00000 -0.00001 2.50186 R13 2.50553 0.00003 0.00020 0.00000 0.00020 2.50573 R14 2.56630 -0.00004 -0.00009 0.00000 -0.00009 2.56621 R15 2.18625 0.00003 -0.00008 0.00000 -0.00008 2.18617 R16 2.97247 -0.00026 -0.00072 0.00000 -0.00072 2.97174 R17 2.93658 -0.00008 -0.00029 0.00000 -0.00029 2.93629 R18 2.91826 -0.00023 -0.00034 0.00000 -0.00034 2.91793 R19 2.90886 -0.00009 -0.00012 0.00000 -0.00012 2.90874 R20 2.85787 -0.00004 0.00001 0.00000 0.00001 2.85788 R21 2.06202 0.00006 0.00024 0.00000 0.00024 2.06226 R22 2.06021 0.00001 0.00005 0.00000 0.00005 2.06026 R23 2.05520 0.00006 0.00012 0.00000 0.00012 2.05532 R24 2.63730 -0.00008 0.00006 0.00000 0.00006 2.63736 R25 2.64429 -0.00010 -0.00028 0.00000 -0.00028 2.64401 R26 2.05817 0.00001 -0.00003 0.00000 -0.00003 2.05814 R27 2.06238 0.00003 0.00010 0.00000 0.00010 2.06248 R28 2.06342 0.00002 0.00006 0.00000 0.00006 2.06348 R29 2.61734 0.00003 0.00019 0.00000 0.00019 2.61753 R30 2.63218 0.00006 0.00024 0.00000 0.00024 2.63242 R31 2.04322 0.00002 0.00005 0.00000 0.00005 2.04328 R32 2.59421 0.00001 0.00013 0.00000 0.00013 2.59434 R33 2.78603 -0.00018 -0.00023 0.00000 -0.00023 2.78581 R34 2.61684 -0.00003 -0.00025 0.00000 -0.00025 2.61659 R35 2.04422 -0.00001 -0.00005 0.00000 -0.00005 2.04417 R36 2.61513 -0.00002 -0.00020 0.00000 -0.00020 2.61493 R37 2.04522 -0.00002 -0.00010 0.00000 -0.00010 2.04512 R38 2.03885 0.00000 0.00008 0.00000 0.00008 2.03893 R39 2.03721 0.00003 0.00000 0.00000 0.00000 2.03722 R40 2.65650 -0.00016 -0.00012 0.00000 -0.00012 2.65639 R41 2.65484 -0.00021 -0.00034 0.00000 -0.00034 2.65451 R42 2.03952 -0.00000 0.00003 0.00000 0.00003 2.03955 R43 2.61815 0.00012 0.00002 0.00000 0.00002 2.61817 R44 2.04589 -0.00001 0.00012 0.00000 0.00012 2.04601 R45 2.62131 0.00009 0.00019 0.00000 0.00019 2.62150 R46 2.04342 0.00007 0.00009 0.00000 0.00009 2.04350 R47 2.65417 -0.00010 -0.00016 0.00000 -0.00016 2.65401 R48 2.04610 -0.00001 0.00002 0.00000 0.00002 2.04611 R49 2.65064 0.00001 -0.00013 0.00000 -0.00013 2.65051 R50 2.04643 -0.00004 -0.00003 0.00000 -0.00003 2.04640 R51 2.69864 0.00006 0.00019 0.00000 0.00019 2.69882 A1 1.55864 0.00000 0.00012 0.00000 0.00012 1.55876 A2 1.89032 -0.00011 -0.00075 0.00000 -0.00075 1.88957 A3 2.10476 0.00004 0.00064 0.00000 0.00065 2.10541 A4 1.90567 -0.00002 0.00005 0.00000 0.00005 1.90573 A5 2.27275 -0.00002 -0.00071 0.00000 -0.00071 2.27204 A6 1.96633 -0.00011 -0.00002 0.00000 -0.00002 1.96631 A7 1.79792 -0.00004 -0.00003 0.00000 -0.00003 1.79789 A8 1.79901 -0.00015 -0.00012 0.00000 -0.00012 1.79889 A9 1.87145 -0.00002 -0.00018 0.00000 -0.00018 1.87127 A10 1.90266 0.00002 -0.00033 0.00000 -0.00033 1.90233 A11 1.92521 0.00001 0.00014 0.00000 0.00014 1.92535 A12 1.92168 0.00000 0.00044 0.00000 0.00044 1.92212 A13 1.90810 0.00000 0.00007 0.00000 0.00007 1.90817 A14 1.93375 -0.00001 -0.00013 0.00000 -0.00013 1.93362 A15 1.94961 -0.00001 -0.00010 0.00000 -0.00010 1.94951 A16 1.98273 -0.00006 -0.00007 0.00000 -0.00007 1.98266 A17 1.85333 0.00002 0.00034 0.00000 0.00034 1.85367 A18 1.92222 0.00004 0.00022 0.00000 0.00022 1.92244 A19 1.88815 -0.00001 -0.00018 0.00000 -0.00018 1.88796 A20 1.86203 0.00003 -0.00022 0.00000 -0.00022 1.86181 A21 1.96124 -0.00004 -0.00005 0.00000 -0.00005 1.96119 A22 1.88616 0.00002 0.00028 0.00000 0.00028 1.88644 A23 1.87211 0.00003 -0.00041 0.00000 -0.00041 1.87170 A24 1.89666 -0.00001 0.00031 0.00000 0.00031 1.89697 A25 1.94465 0.00001 -0.00020 0.00000 -0.00020 1.94446 A26 1.90142 -0.00001 0.00009 0.00000 0.00009 1.90151 A27 2.15213 -0.00013 -0.00050 0.00000 -0.00050 2.15164 A28 2.10867 0.00007 0.00033 0.00000 0.00033 2.10900 A29 2.02235 0.00006 0.00017 0.00000 0.00017 2.02251 A30 1.93355 0.00001 -0.00010 0.00000 -0.00010 1.93346 A31 1.93269 -0.00002 -0.00009 0.00000 -0.00009 1.93260 A32 1.91386 0.00001 0.00032 0.00000 0.00032 1.91418 A33 1.89945 0.00000 -0.00012 0.00000 -0.00012 1.89932 A34 1.89532 -0.00001 -0.00010 0.00000 -0.00010 1.89522 A35 1.88798 0.00001 0.00008 0.00000 0.00008 1.88806 A36 1.97674 0.00005 0.00005 0.00000 0.00005 1.97679 A37 2.10053 0.00003 -0.00012 0.00000 -0.00012 2.10041 A38 2.20524 -0.00008 0.00009 0.00000 0.00009 2.20533 A39 2.08529 -0.00009 -0.00008 0.00000 -0.00008 2.08521 A40 2.03217 0.00011 0.00019 0.00000 0.00019 2.03235 A41 2.16573 -0.00002 -0.00011 0.00000 -0.00011 2.16562 A42 2.13608 -0.00003 -0.00008 0.00000 -0.00008 2.13600 A43 2.06368 0.00005 0.00027 0.00000 0.00027 2.06395 A44 2.08339 -0.00002 -0.00018 0.00000 -0.00018 2.08321 A45 1.99556 0.00012 -0.00004 0.00000 -0.00004 1.99552 A46 2.08240 -0.00003 -0.00018 0.00000 -0.00018 2.08222 A47 2.20522 -0.00009 0.00021 0.00000 0.00021 2.20544 A48 2.04298 -0.00001 -0.00015 0.00000 -0.00015 2.04282 A49 2.11292 0.00001 -0.00006 0.00000 -0.00006 2.11286 A50 2.12729 -0.00001 0.00021 0.00000 0.00021 2.12750 A51 2.06420 -0.00001 -0.00012 0.00000 -0.00012 2.06407 A52 2.11897 -0.00001 -0.00014 0.00000 -0.00014 2.11883 A53 2.10001 0.00002 0.00027 0.00000 0.00027 2.10028 A54 1.92578 0.00011 0.00007 0.00000 0.00007 1.92585 A55 2.14730 -0.00006 0.00006 0.00000 0.00006 2.14736 A56 2.21009 -0.00005 -0.00013 0.00000 -0.00013 2.20997 A57 1.92745 -0.00006 -0.00012 0.00000 -0.00012 1.92733 A58 2.10132 0.00003 0.00002 0.00000 0.00002 2.10134 A59 2.25441 0.00002 0.00009 0.00000 0.00009 2.25450 A60 2.06584 -0.00002 -0.00020 0.00000 -0.00020 2.06564 A61 2.08230 0.00001 -0.00010 0.00000 -0.00010 2.08220 A62 2.13504 0.00001 0.00030 0.00000 0.00030 2.13534 A63 2.12226 -0.00008 0.00016 0.00000 0.00016 2.12242 A64 2.09367 0.00003 0.00003 0.00000 0.00003 2.09371 A65 2.06725 0.00005 -0.00019 0.00000 -0.00019 2.06706 A66 1.99637 0.00011 0.00003 0.00000 0.00003 1.99640 A67 2.12709 -0.00005 0.00014 0.00000 0.00014 2.12723 A68 2.15972 -0.00006 -0.00017 0.00000 -0.00017 2.15955 A69 2.11249 0.00001 0.00009 0.00000 0.00009 2.11258 A70 2.10284 -0.00013 -0.00010 0.00000 -0.00010 2.10273 A71 2.06786 0.00012 0.00001 0.00000 0.00001 2.06787 A72 2.11215 -0.00002 0.00004 0.00000 0.00004 2.11219 A73 2.07837 0.00001 -0.00001 0.00000 -0.00001 2.07837 A74 2.09266 0.00001 -0.00003 0.00000 -0.00003 2.09262 A75 2.09301 -0.00001 0.00022 0.00000 0.00022 2.09322 A76 2.09674 0.00003 -0.00002 0.00000 -0.00002 2.09672 A77 2.09344 -0.00003 -0.00020 0.00000 -0.00020 2.09324 A78 2.09310 0.00003 0.00024 0.00000 0.00024 2.09334 A79 2.09720 -0.00001 -0.00011 0.00000 -0.00011 2.09709 A80 2.09289 -0.00002 -0.00013 0.00000 -0.00013 2.09276 A81 2.08838 -0.00005 -0.00041 0.00000 -0.00041 2.08797 A82 2.09668 0.00002 0.00024 0.00000 0.00024 2.09692 A83 2.09813 0.00004 0.00017 0.00000 0.00017 2.09830 A84 3.14126 -0.00001 -0.00003 0.00000 -0.00003 3.14122 A85 3.14120 0.00001 -0.00002 0.00000 -0.00002 3.14118 D1 0.00981 -0.00002 0.00024 0.00000 0.00024 0.01005 D2 3.11420 0.00001 0.00089 0.00000 0.00089 3.11508 D3 -0.00522 0.00002 0.00014 0.00000 0.00014 -0.00508 D4 3.14034 0.00000 0.00190 0.00000 0.00190 -3.14094 D5 -2.76670 -0.00003 -0.00652 0.00000 -0.00652 -2.77321 D6 -0.68669 -0.00003 -0.00628 0.00000 -0.00628 -0.69297 D7 1.44027 -0.00003 -0.00657 0.00000 -0.00657 1.43370 D8 3.14007 0.00000 0.00242 0.00000 0.00242 -3.14069 D9 -0.00317 0.00001 -0.00039 0.00000 -0.00039 -0.00356 D10 -1.01322 0.00003 0.00610 0.00000 0.00610 -1.00712 D11 1.07935 0.00001 0.00664 0.00000 0.00664 1.08598 D12 3.12699 0.00003 0.00667 0.00000 0.00667 3.13365 D13 2.13041 0.00002 0.00958 0.00000 0.00958 2.13999 D14 -2.06021 0.00000 0.01012 0.00000 0.01012 -2.05009 D15 -0.01257 0.00002 0.01015 0.00000 0.01015 -0.00242 D16 -0.00032 -0.00002 0.00049 0.00000 0.00049 0.00017 D17 -3.13639 -0.00001 -0.00086 0.00000 -0.00086 -3.13725 D18 3.13941 -0.00001 -0.00268 0.00000 -0.00268 3.13673 D19 0.00334 -0.00000 -0.00402 0.00000 -0.00402 -0.00068 D20 -0.01154 0.00001 -0.00055 0.00000 -0.00055 -0.01209 D21 -3.11327 -0.00002 -0.00124 0.00000 -0.00124 -3.11450 D22 0.00754 -0.00000 0.00067 0.00000 0.00067 0.00821 D23 -3.13602 -0.00001 -0.00108 0.00000 -0.00108 -3.13710 D24 0.00574 0.00001 0.00018 0.00000 0.00018 0.00592 D25 -3.13881 -0.00002 0.00019 0.00000 0.00019 -3.13862 D26 0.00358 0.00002 -0.00036 0.00000 -0.00036 0.00322 D27 3.13940 0.00002 0.00105 0.00000 0.00105 3.14045 D28 -0.00597 -0.00002 0.00010 0.00000 0.00011 -0.00586 D29 3.13865 0.00000 0.00009 0.00000 0.00009 3.13874 D30 -0.91598 -0.00001 -0.00023 0.00000 -0.00023 -0.91621 D31 1.27139 -0.00001 -0.00007 0.00000 -0.00007 1.27132 D32 -2.97073 0.00000 -0.00016 0.00000 -0.00016 -2.97089 D33 -2.98370 -0.00001 0.00003 0.00000 0.00003 -2.98367 D34 -0.79633 -0.00002 0.00019 0.00000 0.00019 -0.79614 D35 1.24474 -0.00001 0.00010 0.00000 0.00010 1.24484 D36 1.17124 -0.00000 -0.00013 0.00000 -0.00013 1.17111 D37 -2.92457 -0.00001 0.00003 0.00000 0.00003 -2.92455 D38 -0.88351 0.00000 -0.00006 0.00000 -0.00006 -0.88357 D39 1.14188 -0.00000 0.00103 0.00000 0.00103 1.14292 D40 -0.94457 -0.00000 0.00051 0.00000 0.00051 -0.94406 D41 -3.03973 0.00001 0.00033 0.00000 0.00033 -3.03940 D42 -3.09286 -0.00002 0.00088 0.00000 0.00088 -3.09198 D43 1.10387 -0.00001 0.00035 0.00000 0.00035 1.10422 D44 -0.99128 -0.00001 0.00017 0.00000 0.00017 -0.99112 D45 -0.97990 -0.00002 0.00116 0.00000 0.00116 -0.97873 D46 -3.06635 -0.00002 0.00064 0.00000 0.00064 -3.06571 D47 1.12168 -0.00001 0.00046 0.00000 0.00046 1.12214 D48 -3.10373 -0.00001 0.00149 0.00000 0.00149 -3.10224 D49 0.04719 0.00000 0.00173 0.00000 0.00173 0.04891 D50 1.12571 0.00001 0.00158 0.00000 0.00158 1.12729 D51 -2.00656 0.00002 0.00182 0.00000 0.00182 -2.00475 D52 -0.99526 0.00001 0.00107 0.00000 0.00107 -0.99419 D53 2.15565 0.00002 0.00131 0.00000 0.00131 2.15697 D54 1.13095 -0.00003 -0.00131 0.00000 -0.00131 1.12964 D55 -0.97833 -0.00002 -0.00103 0.00000 -0.00103 -0.97936 D56 -3.06046 -0.00003 -0.00128 0.00000 -0.00128 -3.06175 D57 -1.08952 0.00003 -0.00131 0.00000 -0.00131 -1.09083 D58 3.08439 0.00004 -0.00103 0.00000 -0.00103 3.08335 D59 1.00225 0.00003 -0.00129 0.00000 -0.00129 1.00096 D60 -3.11851 -0.00002 -0.00107 0.00000 -0.00107 -3.11957 D61 1.05540 -0.00001 -0.00079 0.00000 -0.00079 1.05461 D62 -1.02673 -0.00002 -0.00104 0.00000 -0.00104 -1.02778 D63 1.92739 -0.00002 -0.00201 0.00000 -0.00201 1.92538 D64 -1.25665 0.00002 -0.00127 0.00000 -0.00127 -1.25792 D65 -2.15388 -0.00006 -0.00202 0.00000 -0.00202 -2.15590 D66 0.94527 -0.00002 -0.00128 0.00000 -0.00128 0.94399 D67 -0.10860 -0.00003 -0.00225 0.00000 -0.00225 -0.11084 D68 2.99055 0.00001 -0.00151 0.00000 -0.00151 2.98904 D69 0.00699 0.00001 -0.00022 0.00000 -0.00022 0.00677 D70 -3.13544 0.00000 -0.00018 0.00000 -0.00018 -3.13562 D71 3.13969 -0.00000 -0.00044 0.00000 -0.00044 3.13924 D72 -0.00274 -0.00001 -0.00041 0.00000 -0.00041 -0.00315 D73 3.13539 -0.00000 0.00006 0.00000 0.00006 3.13545 D74 0.00271 0.00001 0.00023 0.00000 0.00023 0.00294 D75 0.00245 0.00001 0.00029 0.00000 0.00029 0.00274 D76 -3.13023 0.00002 0.00046 0.00000 0.00046 -3.12977 D77 -3.14103 -0.00000 0.00027 0.00000 0.00027 -3.14076 D78 0.00126 -0.00000 0.00009 0.00000 0.00009 0.00136 D79 0.00137 0.00000 0.00024 0.00000 0.00024 0.00161 D80 -3.13952 0.00000 0.00006 0.00000 0.00006 -3.13946 D81 -0.00088 -0.00001 -0.00002 0.00000 -0.00002 -0.00089 D82 -3.14024 -0.00000 -0.00012 0.00000 -0.00012 -3.14037 D83 3.13171 -0.00001 -0.00019 0.00000 -0.00019 3.13152 D84 -0.00766 -0.00001 -0.00029 0.00000 -0.00029 -0.00795 D85 0.00008 -0.00001 -0.00047 0.00000 -0.00047 -0.00039 D86 3.13726 0.00000 -0.00243 0.00000 -0.00243 3.13483 D87 -3.13938 -0.00001 0.00141 0.00000 0.00141 -3.13797 D88 -0.00220 0.00001 -0.00054 0.00000 -0.00054 -0.00275 D89 -3.12461 -0.00000 -0.02376 0.00000 -0.02376 3.13481 D90 0.01776 -0.00001 -0.02401 0.00000 -0.02401 -0.00625 D91 0.01476 -0.00001 -0.02574 0.00000 -0.02574 -0.01098 D92 -3.12606 -0.00002 -0.02598 0.00000 -0.02598 3.13114 D93 -3.14143 -0.00000 0.00014 0.00000 0.00014 -3.14129 D94 0.00042 0.00000 0.00007 0.00000 0.00007 0.00049 D95 -0.00054 -0.00000 0.00032 0.00000 0.00032 -0.00022 D96 3.14130 0.00000 0.00025 0.00000 0.00025 3.14155 D97 3.14120 0.00000 -0.00025 0.00000 -0.00025 3.14096 D98 -0.00064 -0.00000 -0.00017 0.00000 -0.00017 -0.00082 D99 -0.00259 0.00000 -0.00014 0.00000 -0.00014 -0.00273 D100 3.13875 -0.00000 -0.00007 0.00000 -0.00007 3.13868 D101 -3.14113 -0.00000 -0.00135 0.00000 -0.00135 3.14071 D102 0.00240 -0.00002 -0.00275 0.00000 -0.00275 -0.00035 D103 -0.00030 0.00000 -0.00110 0.00000 -0.00110 -0.00140 D104 -3.13996 -0.00001 -0.00251 0.00000 -0.00251 3.14072 D105 3.14126 0.00001 0.00122 0.00000 0.00122 -3.14071 D106 -0.00039 0.00000 0.00098 0.00000 0.00098 0.00059 D107 0.00042 -0.00000 0.00098 0.00000 0.00098 0.00140 D108 -3.14123 -0.00000 0.00073 0.00000 0.00073 -3.14050 D109 0.00012 -0.00001 0.00053 0.00000 0.00053 0.00064 D110 -3.14101 -0.00000 -0.00027 0.00000 -0.00027 -3.14128 D111 3.13982 0.00001 0.00190 0.00000 0.00190 -3.14147 D112 -0.00131 0.00001 0.00111 0.00000 0.00111 -0.00020 D113 -0.00035 -0.00000 -0.00028 0.00000 -0.00028 -0.00063 D114 -3.14114 -0.00001 -0.00053 0.00000 -0.00053 3.14152 D115 3.14130 0.00000 -0.00003 0.00000 -0.00003 3.14126 D116 0.00051 -0.00000 -0.00028 0.00000 -0.00028 0.00022 D117 -0.00004 0.00000 0.00019 0.00000 0.00019 0.00015 D118 3.14081 0.00001 -0.00011 0.00000 -0.00011 3.14070 D119 3.14109 0.00000 0.00099 0.00000 0.00099 -3.14111 D120 -0.00125 0.00000 0.00068 0.00000 0.00068 -0.00057 D121 0.00016 0.00000 -0.00032 0.00000 -0.00032 -0.00016 D122 -3.14069 -0.00000 -0.00001 0.00000 -0.00001 -3.14070 D123 3.14095 0.00001 -0.00007 0.00000 -0.00007 3.14088 D124 0.00010 0.00000 0.00024 0.00000 0.00024 0.00034 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.098895 0.001800 NO RMS Displacement 0.015119 0.001200 NO Predicted change in Energy=-2.263505D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748147 -1.738004 2.536193 2 9 0 -3.575637 -1.153002 1.747019 3 9 0 -7.066408 -1.183800 -1.387990 4 8 0 -0.923126 0.306392 -1.309122 5 7 0 -2.135738 2.075359 0.722967 6 7 0 1.560463 -1.013316 0.210160 7 7 0 -1.825759 2.809403 -0.380600 8 7 0 -3.444868 3.832546 0.808148 9 7 0 8.715198 0.917117 -1.611237 10 6 0 -1.588316 -0.201765 -0.163799 11 6 0 -0.888713 -1.557562 0.217479 12 6 0 -1.445234 0.819222 0.998726 13 6 0 -3.076183 -0.465925 -0.481160 14 6 0 -0.811674 -2.515934 -0.984538 15 6 0 0.482223 -1.379896 0.830746 16 6 0 -3.991529 -0.925621 0.466788 17 6 0 -3.582066 -0.261050 -1.769464 18 6 0 2.666250 -0.975115 1.040222 19 6 0 -5.327515 -1.174493 0.198807 20 6 0 -4.916466 -0.495858 -2.093090 21 6 0 -3.102417 2.704705 1.415526 22 6 0 2.411155 -1.337995 2.339456 23 6 0 -5.762510 -0.948960 -1.096240 24 6 0 3.970970 -0.570741 0.485775 25 6 0 -2.640162 3.848877 -0.285601 26 6 0 5.124187 -0.507312 1.287059 27 6 0 4.082203 -0.236761 -0.874107 28 6 0 6.344841 -0.126711 0.753498 29 6 0 5.299235 0.145677 -1.419085 30 6 0 6.442096 0.203682 -0.608058 31 6 0 7.697864 0.597660 -1.162543 32 1 0 -1.516042 -2.019695 0.981565 33 1 0 -0.387092 1.039111 1.142286 34 1 0 -1.852898 0.424201 1.926465 35 1 0 -0.175039 -2.104471 -1.766572 36 1 0 -1.805194 -2.697285 -1.398330 37 1 0 -0.395698 -3.473657 -0.665050 38 1 0 -1.094913 1.264234 -1.362230 39 1 0 -2.903278 0.084272 -2.537000 40 1 0 -5.995316 -1.528768 0.972539 41 1 0 -5.290641 -0.333049 -3.095443 42 1 0 -3.514208 2.318028 2.334797 43 1 0 3.089266 -1.398142 3.175361 44 1 0 -2.648224 4.636066 -1.023924 45 1 0 5.076018 -0.756837 2.339514 46 1 0 3.201434 -0.280959 -1.499938 47 1 0 7.223890 -0.083181 1.384164 48 1 0 5.369024 0.400126 -2.469358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433975 0.000000 3 F 8.762057 4.691984 0.000000 4 O 4.664671 4.301818 6.321931 0.000000 5 N 5.113348 3.680259 6.276127 2.954498 0.000000 6 N 2.568162 5.362925 8.775310 3.196571 4.844047 7 N 5.984278 4.825918 6.665202 2.818149 1.361164 8 N 7.183213 5.074866 6.565234 4.824497 2.192893 9 N 9.366149 12.908443 15.922400 9.662379 11.159429 10 C 3.887036 2.916423 5.698468 1.418613 2.504260 11 C 2.843994 3.118127 6.393837 2.409568 3.874107 12 C 3.703259 2.998036 6.426983 2.421105 1.459699 13 C 5.034691 2.384598 4.154465 2.432622 2.965212 14 C 3.928583 4.118067 6.407734 2.843114 5.074317 15 C 1.762812 4.166205 7.870393 3.065552 4.336373 16 C 5.235163 1.365159 3.600242 3.753239 3.537721 17 C 6.282580 3.627846 3.624587 2.757511 3.709836 18 C 2.549322 6.284294 10.033165 4.477197 5.697818 19 C 6.534110 2.338055 2.354095 4.885234 4.585164 20 C 7.420311 4.120205 2.364885 4.147888 4.719511 21 C 5.985015 3.900734 6.220402 4.233783 1.345430 22 C 1.721717 6.018877 10.185374 5.208988 5.910860 23 C 7.497054 3.592794 1.356621 5.004084 5.060582 24 C 3.994158 7.673398 11.212072 5.286132 6.659579 25 C 7.117331 5.479548 6.792257 4.067555 2.101670 26 C 4.714304 8.735869 12.498965 6.631159 7.726247 27 C 4.999980 8.145692 11.200558 5.053472 6.823440 28 C 6.090750 10.022785 13.622225 7.567386 8.761864 29 C 6.317030 9.511789 12.436945 6.225407 7.974389 30 C 6.788041 10.379882 13.601952 7.399226 8.879980 31 C 8.211853 11.773792 14.873068 8.627154 10.121189 32 H 2.760936 2.361992 6.092625 3.318053 4.149743 33 H 3.308189 3.916360 7.480434 2.614117 2.075428 34 H 3.436908 2.342563 6.383728 3.368587 2.062700 35 H 4.415921 4.981433 6.962896 2.565377 5.245296 36 H 4.787509 3.925875 5.474589 3.131785 5.233287 37 H 3.816913 4.616874 7.089744 3.870631 5.978789 38 H 5.254332 4.654508 6.453859 0.974573 2.467648 39 H 6.510828 4.509515 4.501098 2.340517 3.896271 40 H 6.925539 2.568242 2.615022 5.856697 5.286621 41 H 8.375929 5.202211 2.606246 4.761829 5.507640 42 H 5.887243 3.520980 6.224152 4.902910 2.134728 43 H 2.450486 6.820644 11.135881 6.254224 6.736477 44 H 8.052238 6.484715 7.315992 4.669408 3.141893 45 H 4.442053 8.680963 12.708859 7.101601 7.914795 46 H 4.942869 7.565175 10.308067 4.170539 6.243313 47 H 6.782393 10.858451 14.598248 8.589496 9.628038 48 H 7.140003 10.009845 12.582454 6.398913 8.325791 6 7 8 9 10 6 N 0.000000 7 N 5.140883 0.000000 8 N 6.992375 2.254209 0.000000 9 N 7.631140 10.779935 12.736576 0.000000 10 C 3.273113 3.028286 4.546111 10.464673 0.000000 11 C 2.508928 4.506233 5.994671 10.084808 1.572578 12 C 3.607526 2.451155 3.621461 10.490752 1.553818 13 C 4.719751 3.507342 4.502787 11.925878 1.544101 14 C 3.051589 5.454569 7.102861 10.145929 2.575299 15 C 1.296961 4.934001 6.526263 8.889400 2.581520 16 C 5.558612 4.399890 4.801616 13.006721 2.587864 17 C 5.561512 3.800163 4.839466 12.354587 2.560608 18 C 1.383194 6.043133 7.779025 6.870266 4.488771 19 C 6.889873 5.335676 5.383874 14.312543 3.880631 20 C 6.893717 4.838372 5.414597 13.713167 3.858139 21 C 6.084327 2.206102 1.325974 12.329347 3.637903 22 C 2.315813 6.523117 7.960679 7.773960 4.853151 23 C 7.438868 5.489576 5.644550 14.606557 4.341848 24 C 2.466248 6.765947 8.630615 5.396192 5.609255 25 C 6.444529 1.323927 1.357979 11.802404 4.186754 26 C 3.757110 7.879304 9.617298 4.829542 6.874303 27 C 2.852691 6.665334 8.720438 4.831091 5.714940 28 C 4.896076 8.755892 10.560166 3.507156 7.986366 29 C 4.239826 7.677201 9.747456 3.507257 7.009623 30 C 5.097147 8.671732 10.626681 2.585024 8.052904 31 C 6.492091 9.808294 11.768967 1.156870 9.373884 32 H 3.327573 5.027087 6.164346 10.955627 2.149873 33 H 2.978974 2.742786 4.155108 9.510439 2.165310 34 H 4.082057 3.318505 3.924515 11.155400 2.197963 35 H 2.847816 5.365813 7.250457 9.390977 2.861210 36 H 4.092754 5.599984 7.084897 11.126001 2.792620 37 H 3.262795 6.450026 8.052848 10.157883 3.518362 38 H 3.835449 1.971111 4.102323 9.819409 1.956741 39 H 5.355051 3.638330 5.053008 11.685018 2.728191 40 H 7.611617 6.167327 5.939318 15.134646 4.740660 41 H 7.637238 5.408400 5.999757 14.139637 4.724297 42 H 6.431502 3.235072 2.151565 12.926412 4.037499 43 H 3.358235 7.382802 8.698201 7.740998 5.870356 44 H 7.152030 2.104046 2.153317 11.970918 5.026711 45 H 4.118138 8.231137 9.798623 5.626206 7.140590 46 H 2.480639 6.006324 8.149940 5.643524 4.973253 47 H 5.858143 9.663208 11.379241 3.492423 8.947917 48 H 4.866495 7.869716 10.010407 3.492927 7.354077 11 12 13 14 15 11 C 0.000000 12 C 2.563037 0.000000 13 C 2.542596 2.549835 0.000000 14 C 1.539240 3.931666 3.095792 0.000000 15 C 1.512325 2.929066 3.901115 2.502001 0.000000 16 C 3.176314 3.132260 1.395630 3.840172 4.511462 17 C 3.589294 3.660042 1.399149 3.657278 4.952914 18 C 3.695120 4.486164 5.962333 4.309260 2.231075 19 C 4.455340 4.436989 2.456200 4.857221 5.847615 20 C 4.763269 4.830963 2.446600 4.707325 6.202917 21 C 4.950022 2.544607 3.694726 6.185700 5.465856 22 C 3.929392 4.617670 6.231153 4.777353 2.449232 23 C 5.084305 5.114119 2.797856 5.194099 6.549479 24 C 4.966117 5.615192 7.113952 5.368359 3.597928 25 C 5.705282 3.500880 4.341183 6.659031 6.191574 26 C 6.196934 6.708213 8.388944 6.665520 4.745255 27 C 5.257954 5.930865 7.172825 5.399708 4.144048 28 C 7.393169 7.851127 9.507636 7.742406 5.995558 29 C 6.623448 7.196342 8.449934 6.679536 5.531068 30 C 7.584474 8.072832 9.542647 7.755980 6.332295 31 C 8.959841 9.397681 10.847838 9.063022 7.742699 32 H 1.091300 2.839851 2.643446 2.146613 2.103605 33 H 2.801714 1.090241 3.483091 4.164372 2.589278 34 H 2.788847 1.087626 2.843486 4.266437 3.147722 35 H 2.178279 4.219982 3.571240 1.089119 2.775440 36 H 2.179392 4.270980 2.726827 1.091419 3.454935 37 H 2.166413 4.722127 4.033023 1.091945 2.718821 38 H 3.240452 2.427936 2.774016 3.809534 3.779937 39 H 3.786984 3.894534 2.135202 3.680491 4.994709 40 H 5.162203 5.120253 3.429900 5.628037 6.480802 41 H 5.643745 5.733856 3.428696 5.411290 7.059520 42 H 5.137748 2.883082 3.983952 6.456691 5.648741 43 H 4.959717 5.496921 7.228551 5.811330 3.506312 44 H 6.557285 4.484038 5.148597 7.384143 7.030739 45 H 6.381395 6.841667 8.631293 6.986319 4.875195 46 H 4.616118 5.389364 6.362437 4.622314 3.746179 47 H 8.327622 8.724483 10.474609 8.723493 6.887511 48 H 7.085965 7.657503 8.719203 6.993505 6.159544 16 17 18 19 20 16 C 0.000000 17 C 2.368572 0.000000 18 C 6.682611 6.888082 0.000000 19 C 1.385139 2.784791 8.040399 0.000000 20 C 2.755572 1.393015 8.218570 2.425344 0.000000 21 C 3.856149 4.378348 6.852696 4.634614 5.083774 22 C 6.683659 7.345865 1.372867 8.030948 8.605271 23 C 2.362197 2.383440 8.695352 1.384642 1.383763 24 C 7.970426 7.888622 1.474186 9.322483 9.254332 25 C 5.018776 4.469959 7.292922 5.717584 5.227361 26 C 9.162101 9.230483 2.514204 10.529364 10.594349 27 C 8.213262 7.716429 2.492939 9.517000 9.084552 28 C 10.371162 10.243381 3.786031 11.732409 11.621375 29 C 9.540570 8.897510 3.773192 10.829969 10.257991 30 C 10.549462 10.101914 4.285254 11.877464 11.476567 31 C 11.900294 11.328837 5.713400 13.215684 12.695787 32 H 2.755001 3.863864 4.311165 3.981759 4.830990 33 H 4.160341 4.514041 3.659292 5.495269 5.773994 34 H 2.920004 4.137570 4.813128 4.196855 5.137001 35 H 4.576372 3.873763 4.150477 5.592457 5.017507 36 H 3.376021 3.038134 5.376450 4.156500 3.874143 37 H 4.550115 4.657630 4.304205 5.509558 5.598565 38 H 4.065852 2.945889 4.993276 5.128269 4.270404 39 H 3.350659 1.081255 6.703615 3.866013 2.141620 40 H 2.152843 3.866454 8.679507 1.081726 3.410117 41 H 3.837749 2.163940 8.990444 3.400216 1.082232 42 H 3.773400 4.847804 7.121711 4.477526 5.430512 43 H 7.595874 8.381584 2.217366 8.930404 9.626133 44 H 5.912618 5.040798 7.999355 6.514313 5.711802 45 H 9.260453 9.596453 2.746414 10.629702 10.934616 46 H 7.484806 6.788882 2.687134 8.742261 8.142378 47 H 11.284366 11.258139 4.656815 12.654399 12.635262 48 H 9.899419 9.002722 4.638257 11.136179 10.331295 21 22 23 24 25 21 C 0.000000 22 C 6.899025 0.000000 23 C 5.170525 8.874917 0.000000 24 C 7.850209 2.541226 9.868457 0.000000 25 C 2.101581 7.701322 5.781473 7.989687 0.000000 26 C 8.832359 3.026237 11.153266 1.405698 9.040727 27 C 8.094035 3.785776 9.872940 1.404704 7.888534 28 C 9.884628 4.410935 12.275405 2.429836 9.880045 29 C 9.228835 4.966781 11.120461 2.430234 8.833600 30 C 10.072126 5.226192 12.268631 2.811168 9.791773 31 C 11.301865 6.630237 13.549099 4.239322 10.872636 32 H 5.002485 4.210874 4.847292 5.696716 6.108149 33 H 3.197163 3.861870 6.152930 4.692050 3.874270 34 H 2.650105 4.632283 5.129073 6.081359 4.152280 35 H 6.467106 4.912774 5.744944 4.961330 6.611540 36 H 6.227525 5.796233 4.336848 6.437089 6.692352 37 H 7.058844 4.633199 5.946654 5.368343 7.668188 38 H 3.717654 5.724211 5.172566 5.696089 3.198015 39 H 4.746450 7.351589 3.364308 7.538003 4.394346 40 H 5.146591 8.519015 2.161070 10.024052 6.462124 41 H 5.862177 9.479753 2.144485 9.932727 5.692869 42 H 1.078958 6.962504 5.244052 8.233575 3.158155 43 H 7.633303 1.078049 9.838815 2.948875 8.505046 44 H 3.144418 8.520507 6.395039 8.555919 1.079283 45 H 8.928764 2.727496 11.371676 2.166128 9.361798 46 H 7.559938 4.059903 8.997861 2.149236 7.256335 47 H 10.696070 5.064539 13.249474 3.409737 10.749359 48 H 9.600454 5.907177 11.296748 3.410272 8.989423 26 27 28 29 30 26 C 0.000000 27 C 2.414449 0.000000 28 C 1.385475 2.789397 0.000000 29 C 2.789311 1.387237 2.426439 0.000000 30 C 2.415340 2.415340 1.404441 1.402591 0.000000 31 C 3.720931 3.721889 2.454913 2.454287 1.428154 32 H 6.817130 6.161389 8.088812 7.543205 8.414408 33 H 5.725956 5.066388 6.843188 6.300250 7.099257 34 H 7.067974 6.595869 8.299534 7.900840 8.676368 35 H 6.321185 4.733809 7.264374 5.928878 7.103253 36 H 7.747491 6.402377 8.812564 7.652174 8.778265 37 H 6.563464 5.529267 7.658275 6.789728 7.764116 38 H 6.988155 5.412373 7.858815 6.491497 7.648533 39 H 8.911430 7.187852 9.818329 8.278569 9.543117 40 H 11.170750 10.326460 12.421482 11.665784 12.656575 41 H 11.300679 9.632955 12.257299 10.732419 12.005511 42 H 9.148889 8.633045 10.279985 9.822806 10.595227 43 H 2.915504 4.328154 4.252143 5.326938 5.302977 44 H 9.602361 8.310567 10.330464 9.136839 10.121901 45 H 1.082703 3.403749 2.126598 3.871877 3.387765 46 H 3.393459 1.081375 3.870759 2.142270 3.395911 47 H 2.144311 3.872153 1.082757 3.408061 2.159269 48 H 3.872216 2.146243 3.408311 1.082907 2.157432 31 32 33 34 35 31 C 0.000000 32 H 9.815488 0.000000 33 H 8.418647 3.264453 0.000000 34 H 10.039378 2.641768 1.772467 0.000000 35 H 8.345596 3.059041 4.288185 4.779949 0.000000 36 H 10.060833 2.491313 4.735652 4.560726 1.773255 37 H 9.073525 2.465871 4.861236 4.902314 1.771076 38 H 8.820268 4.056466 2.612334 3.477889 3.515372 39 H 10.702191 4.327979 4.558514 4.597975 3.581541 40 H 14.020822 4.506106 6.170494 4.678002 6.458311 41 H 13.164482 5.806408 6.624648 6.132787 5.574336 42 H 11.870198 4.963843 3.582815 2.552110 6.894184 43 H 6.636249 5.138865 4.707299 5.413470 5.964671 44 H 11.107181 7.042938 4.768990 5.203571 7.218241 45 H 4.579645 6.847926 5.874041 7.040975 6.800711 46 H 4.593874 5.606750 4.647736 6.146850 3.846670 47 H 2.678416 8.960947 7.697083 9.107118 8.291979 48 H 2.677738 8.072703 6.825331 8.454584 6.124014 36 37 38 39 40 36 H 0.000000 37 H 1.768370 0.000000 38 H 4.024853 4.839688 0.000000 39 H 3.199909 4.738250 2.458166 0.000000 40 H 4.954147 6.149798 6.104585 4.947673 0.000000 41 H 4.540721 6.303230 4.812430 2.487071 4.298230 42 H 6.481538 7.229647 4.542188 5.394192 4.775928 43 H 6.823647 5.585830 6.722004 8.410660 9.348750 44 H 7.391138 8.424386 3.727797 4.803466 7.293427 45 H 8.067707 6.807950 7.474492 9.389197 11.182081 46 H 5.560152 4.881569 4.567843 6.202935 9.604707 47 H 9.803070 8.587941 8.863447 10.861082 13.304382 48 H 7.887360 7.175913 6.614748 8.278605 12.029776 41 42 43 44 45 41 H 0.000000 42 H 6.298526 0.000000 43 H 10.520468 7.623801 0.000000 44 H 5.997138 4.171839 9.325473 0.000000 45 H 11.712642 9.123968 2.248798 10.003001 0.000000 46 H 8.640816 8.158418 4.808233 7.656515 4.299060 47 H 13.294465 11.044286 4.693892 11.203964 2.445376 48 H 10.703176 10.279595 6.347749 9.181978 4.954763 46 47 48 46 H 0.000000 47 H 4.953515 0.000000 48 H 2.470242 4.303923 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2701415 0.0615871 0.0587047 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 3073.0504743355 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.31D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-12418.chk" B after Tr= 0.000008 -0.000524 0.000189 Rot= 1.000000 -0.000454 -0.000030 0.000091 Ang= -0.05 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2268. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3554 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2598. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1648 1000. Error on total polarization charges = 0.02054 SCF Done: E(RB3LYP) = -1795.82344631 A.U. after 12 cycles NFock= 12 Conv=0.29D-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 -0.000013244 0.000052311 0.000031543 2 9 0.000030968 0.000010916 -0.000044969 3 9 0.000067102 0.000000538 0.000016409 4 8 0.000039343 -0.000031386 -0.000016717 5 7 0.000144612 -0.000029905 -0.000035113 6 7 0.000122568 0.000091062 -0.000169606 7 7 0.000032289 -0.000041744 0.000001288 8 7 -0.000069558 0.000116172 0.000074141 9 7 0.000109493 0.000025063 -0.000045585 10 6 -0.000062069 0.000038262 -0.000029056 11 6 -0.000009177 -0.000032103 -0.000006040 12 6 -0.000042151 -0.000021367 0.000033603 13 6 0.000039463 0.000008033 0.000058152 14 6 -0.000003490 0.000062774 0.000006907 15 6 -0.000056500 -0.000090681 0.000079809 16 6 -0.000034421 -0.000017298 0.000017392 17 6 0.000021361 -0.000019827 0.000007867 18 6 -0.000133433 -0.000027320 -0.000012038 19 6 0.000119513 0.000002442 0.000047208 20 6 0.000048485 0.000023147 -0.000001158 21 6 -0.000085733 0.000046214 -0.000117594 22 6 0.000132543 -0.000005538 -0.000005358 23 6 -0.000146088 -0.000001044 -0.000060464 24 6 0.000043912 0.000047293 0.000006047 25 6 -0.000046605 -0.000095977 0.000091673 26 6 -0.000052008 -0.000085618 0.000076964 27 6 -0.000016380 -0.000019885 0.000086366 28 6 0.000137101 0.000045537 -0.000040243 29 6 -0.000024956 0.000027728 -0.000091878 30 6 -0.000016250 -0.000020966 0.000063550 31 6 -0.000122707 -0.000025916 0.000059123 32 1 -0.000040659 0.000033542 -0.000025865 33 1 0.000009141 -0.000028397 -0.000014355 34 1 0.000010722 0.000003928 0.000022014 35 1 0.000009429 -0.000002797 -0.000022515 36 1 0.000004767 0.000007010 0.000011624 37 1 0.000003569 0.000010119 0.000016376 38 1 -0.000023625 -0.000043986 0.000030976 39 1 -0.000018006 -0.000006871 -0.000016954 40 1 -0.000019799 -0.000000449 -0.000013558 41 1 -0.000002203 0.000002070 -0.000005496 42 1 0.000027556 0.000007015 -0.000013670 43 1 0.000025617 -0.000001601 0.000017357 44 1 0.000013958 -0.000014279 0.000010119 45 1 -0.000120945 0.000015482 -0.000053228 46 1 -0.000021328 0.000003478 -0.000034015 47 1 -0.000006075 0.000002392 -0.000016625 48 1 -0.000006101 -0.000017571 0.000025592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169606 RMS 0.000053604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168836 RMS 0.000039509 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 20 21 22 23 24 DE= -2.15D-06 DEPred=-2.26D-06 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 5.62D-02 DXNew= 1.5339D-01 1.6863D-01 Trust test= 9.49D-01 RLast= 5.62D-02 DXMaxT set to 1.53D-01 ITU= 1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00039 0.00260 0.00341 0.00425 0.00613 Eigenvalues --- 0.00695 0.00890 0.01324 0.01491 0.01529 Eigenvalues --- 0.01550 0.01766 0.01781 0.02032 0.02050 Eigenvalues --- 0.02087 0.02112 0.02127 0.02144 0.02149 Eigenvalues --- 0.02157 0.02163 0.02166 0.02192 0.02195 Eigenvalues --- 0.02230 0.02244 0.02281 0.02285 0.02303 Eigenvalues --- 0.02377 0.02469 0.02474 0.02915 0.03754 Eigenvalues --- 0.04522 0.04739 0.04882 0.05219 0.05436 Eigenvalues --- 0.05511 0.05600 0.05733 0.06021 0.06435 Eigenvalues --- 0.07151 0.07993 0.08953 0.09427 0.12699 Eigenvalues --- 0.14314 0.15255 0.15931 0.15997 0.16000 Eigenvalues --- 0.16002 0.16003 0.16010 0.16018 0.16022 Eigenvalues --- 0.16060 0.16183 0.16376 0.16927 0.17272 Eigenvalues --- 0.17973 0.19169 0.19519 0.20255 0.22054 Eigenvalues --- 0.22481 0.22927 0.23534 0.23748 0.23975 Eigenvalues --- 0.24314 0.24568 0.24730 0.24946 0.25017 Eigenvalues --- 0.25124 0.25592 0.25718 0.25969 0.26443 Eigenvalues --- 0.26921 0.27259 0.28653 0.29964 0.30906 Eigenvalues --- 0.31154 0.31941 0.33504 0.34092 0.34572 Eigenvalues --- 0.34698 0.34858 0.34942 0.35095 0.35319 Eigenvalues --- 0.35612 0.35644 0.35665 0.35732 0.35783 Eigenvalues --- 0.35863 0.35918 0.36087 0.36202 0.36469 Eigenvalues --- 0.37476 0.38421 0.40890 0.41586 0.42526 Eigenvalues --- 0.42704 0.43267 0.44380 0.44996 0.45616 Eigenvalues --- 0.45998 0.46745 0.47170 0.47438 0.47674 Eigenvalues --- 0.47817 0.48408 0.48850 0.49925 0.50588 Eigenvalues --- 0.51702 0.53058 0.54383 0.58211 0.62126 Eigenvalues --- 0.63235 1.03286 1.58200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 RFO step: Lambda=-1.08226071D-06. DIIS inversion failure, remove point 5. RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 2.65853 -0.96083 -0.69770 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00967642 RMS(Int)= 0.00004370 Iteration 2 RMS(Cart)= 0.00007251 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33123 0.00004 -0.00069 0.00057 -0.00012 3.33111 R2 3.25357 0.00001 -0.00016 0.00029 0.00013 3.25370 R3 2.57978 -0.00003 -0.00021 0.00018 -0.00003 2.57975 R4 2.56364 -0.00007 0.00075 -0.00064 0.00010 2.56374 R5 2.68079 -0.00003 0.00028 -0.00025 0.00003 2.68082 R6 1.84168 -0.00004 0.00006 -0.00007 -0.00001 1.84167 R7 2.57223 -0.00009 0.00005 0.00001 0.00005 2.57228 R8 2.75843 -0.00002 0.00030 -0.00038 -0.00008 2.75835 R9 2.54249 0.00008 -0.00040 0.00039 -0.00000 2.54249 R10 2.45090 0.00011 0.00018 -0.00023 -0.00004 2.45086 R11 2.61386 -0.00006 -0.00018 0.00006 -0.00012 2.61374 R12 2.50186 0.00004 -0.00001 0.00006 0.00005 2.50191 R13 2.50573 -0.00002 0.00026 -0.00033 -0.00007 2.50566 R14 2.56621 -0.00001 -0.00006 -0.00004 -0.00010 2.56611 R15 2.18617 0.00012 -0.00003 -0.00003 -0.00006 2.18611 R16 2.97174 -0.00011 -0.00093 0.00079 -0.00013 2.97161 R17 2.93629 -0.00000 -0.00023 0.00020 -0.00002 2.93627 R18 2.91793 -0.00010 -0.00046 0.00055 0.00009 2.91802 R19 2.90874 -0.00006 -0.00020 0.00023 0.00003 2.90877 R20 2.85788 -0.00002 -0.00005 0.00004 -0.00001 2.85788 R21 2.06226 -0.00001 0.00020 -0.00013 0.00007 2.06232 R22 2.06026 0.00000 0.00002 -0.00001 0.00001 2.06027 R23 2.05532 0.00001 0.00012 -0.00010 0.00002 2.05533 R24 2.63736 -0.00006 0.00003 0.00005 0.00008 2.63744 R25 2.64401 0.00000 -0.00026 0.00018 -0.00009 2.64392 R26 2.05814 0.00002 0.00000 -0.00002 -0.00001 2.05813 R27 2.06248 -0.00001 0.00011 -0.00009 0.00002 2.06250 R28 2.06348 -0.00000 0.00005 -0.00006 -0.00000 2.06348 R29 2.61753 -0.00005 0.00018 -0.00016 0.00002 2.61756 R30 2.63242 -0.00002 0.00023 -0.00017 0.00006 2.63248 R31 2.04328 -0.00000 0.00004 -0.00003 0.00001 2.04329 R32 2.59434 -0.00003 0.00019 -0.00016 0.00002 2.59436 R33 2.78581 -0.00010 -0.00021 0.00010 -0.00011 2.78570 R34 2.61659 0.00006 -0.00024 0.00023 -0.00002 2.61658 R35 2.04417 0.00000 -0.00005 0.00004 -0.00001 2.04415 R36 2.61493 0.00002 -0.00019 0.00010 -0.00009 2.61484 R37 2.04512 0.00001 -0.00010 0.00008 -0.00002 2.04510 R38 2.03893 -0.00003 0.00005 -0.00003 0.00002 2.03896 R39 2.03722 0.00003 -0.00003 0.00007 0.00004 2.03726 R40 2.65639 -0.00010 -0.00008 -0.00008 -0.00015 2.65623 R41 2.65451 -0.00006 -0.00038 0.00030 -0.00008 2.65443 R42 2.03955 -0.00002 0.00003 -0.00003 0.00000 2.03955 R43 2.61817 0.00009 0.00008 -0.00009 -0.00001 2.61816 R44 2.04601 -0.00005 0.00002 0.00003 0.00005 2.04606 R45 2.62150 0.00000 0.00021 -0.00018 0.00002 2.62152 R46 2.04350 0.00004 0.00012 -0.00008 0.00004 2.04354 R47 2.65401 -0.00002 -0.00017 0.00014 -0.00003 2.65397 R48 2.04611 -0.00001 -0.00002 0.00005 0.00003 2.04614 R49 2.65051 0.00006 -0.00008 0.00006 -0.00002 2.65049 R50 2.04640 -0.00003 -0.00007 0.00008 0.00001 2.04641 R51 2.69882 -0.00002 0.00017 -0.00008 0.00008 2.69891 A1 1.55876 -0.00001 0.00011 -0.00008 0.00003 1.55879 A2 1.88957 -0.00007 -0.00052 0.00054 0.00002 1.88959 A3 2.10541 0.00002 0.00017 -0.00030 -0.00014 2.10527 A4 1.90573 -0.00003 0.00001 0.00001 0.00002 1.90575 A5 2.27204 0.00001 -0.00017 0.00029 0.00012 2.27216 A6 1.96631 -0.00012 -0.00016 0.00013 -0.00004 1.96628 A7 1.79789 -0.00004 -0.00009 -0.00004 -0.00013 1.79776 A8 1.79889 -0.00013 -0.00028 0.00023 -0.00005 1.79884 A9 1.87127 -0.00001 -0.00025 0.00011 -0.00013 1.87114 A10 1.90233 0.00004 -0.00013 0.00004 -0.00009 1.90223 A11 1.92535 -0.00001 -0.00008 0.00001 -0.00007 1.92528 A12 1.92212 -0.00004 0.00032 -0.00031 0.00001 1.92213 A13 1.90817 0.00001 0.00012 -0.00002 0.00010 1.90827 A14 1.93362 0.00002 0.00002 0.00015 0.00017 1.93379 A15 1.94951 0.00002 -0.00027 0.00018 -0.00009 1.94942 A16 1.98266 -0.00004 -0.00023 0.00008 -0.00015 1.98251 A17 1.85367 -0.00002 0.00039 -0.00024 0.00015 1.85382 A18 1.92244 -0.00001 0.00022 -0.00028 -0.00005 1.92239 A19 1.88796 0.00000 -0.00016 0.00028 0.00012 1.88808 A20 1.86181 0.00005 0.00006 -0.00001 0.00005 1.86187 A21 1.96119 -0.00000 -0.00000 0.00006 0.00006 1.96124 A22 1.88644 0.00002 -0.00006 0.00004 -0.00002 1.88642 A23 1.87170 -0.00000 0.00005 -0.00002 0.00003 1.87173 A24 1.89697 -0.00002 0.00016 -0.00026 -0.00010 1.89687 A25 1.94446 0.00001 -0.00009 0.00008 -0.00001 1.94445 A26 1.90151 -0.00000 -0.00006 0.00010 0.00004 1.90155 A27 2.15164 -0.00003 -0.00047 0.00045 -0.00002 2.15162 A28 2.10900 0.00000 0.00027 -0.00030 -0.00004 2.10896 A29 2.02251 0.00003 0.00020 -0.00015 0.00005 2.02256 A30 1.93346 0.00003 0.00002 -0.00017 -0.00015 1.93331 A31 1.93260 -0.00001 -0.00016 0.00015 -0.00002 1.93259 A32 1.91418 -0.00003 0.00023 -0.00015 0.00008 1.91426 A33 1.89932 -0.00000 -0.00012 0.00013 0.00000 1.89933 A34 1.89522 0.00000 -0.00007 0.00011 0.00004 1.89526 A35 1.88806 0.00002 0.00010 -0.00006 0.00004 1.88810 A36 1.97679 0.00004 0.00015 -0.00011 0.00004 1.97682 A37 2.10041 0.00008 -0.00016 0.00025 0.00009 2.10050 A38 2.20533 -0.00011 0.00007 -0.00017 -0.00010 2.20523 A39 2.08521 -0.00005 -0.00013 0.00016 0.00003 2.08524 A40 2.03235 0.00006 0.00025 -0.00023 0.00002 2.03238 A41 2.16562 -0.00001 -0.00012 0.00007 -0.00006 2.16557 A42 2.13600 -0.00000 -0.00009 0.00008 -0.00002 2.13598 A43 2.06395 0.00003 0.00025 -0.00040 -0.00016 2.06379 A44 2.08321 -0.00002 -0.00015 0.00033 0.00017 2.08338 A45 1.99552 0.00013 0.00003 0.00010 0.00012 1.99564 A46 2.08222 0.00004 -0.00033 0.00034 0.00001 2.08223 A47 2.20544 -0.00017 0.00030 -0.00044 -0.00013 2.20530 A48 2.04282 0.00001 -0.00017 0.00014 -0.00003 2.04279 A49 2.11286 0.00002 -0.00003 0.00006 0.00003 2.11288 A50 2.12750 -0.00003 0.00020 -0.00020 0.00001 2.12751 A51 2.06407 -0.00000 -0.00016 0.00013 -0.00003 2.06404 A52 2.11883 0.00000 -0.00014 0.00019 0.00004 2.11887 A53 2.10028 0.00000 0.00030 -0.00031 -0.00001 2.10027 A54 1.92585 0.00009 0.00019 -0.00015 0.00004 1.92589 A55 2.14736 -0.00006 0.00001 0.00008 0.00009 2.14745 A56 2.20997 -0.00003 -0.00020 0.00007 -0.00013 2.20984 A57 1.92733 -0.00004 -0.00012 -0.00003 -0.00015 1.92718 A58 2.10134 0.00003 -0.00016 0.00036 0.00019 2.10154 A59 2.25450 0.00001 0.00028 -0.00033 -0.00005 2.25445 A60 2.06564 0.00001 -0.00023 0.00016 -0.00007 2.06557 A61 2.08220 0.00002 -0.00011 0.00009 -0.00002 2.08218 A62 2.13534 -0.00003 0.00034 -0.00026 0.00009 2.13543 A63 2.12242 -0.00015 0.00032 -0.00055 -0.00023 2.12218 A64 2.09371 0.00007 -0.00012 0.00027 0.00014 2.09385 A65 2.06706 0.00009 -0.00019 0.00028 0.00009 2.06715 A66 1.99640 0.00011 0.00017 -0.00005 0.00012 1.99652 A67 2.12723 -0.00007 0.00004 -0.00007 -0.00003 2.12720 A68 2.15955 -0.00004 -0.00021 0.00012 -0.00009 2.15946 A69 2.11258 -0.00001 0.00010 -0.00011 -0.00001 2.11257 A70 2.10273 -0.00012 -0.00007 -0.00019 -0.00026 2.10248 A71 2.06787 0.00013 -0.00003 0.00030 0.00027 2.06814 A72 2.11219 -0.00003 0.00008 -0.00020 -0.00012 2.11208 A73 2.07837 0.00003 0.00004 -0.00003 0.00002 2.07839 A74 2.09262 0.00000 -0.00013 0.00023 0.00010 2.09272 A75 2.09322 -0.00006 0.00017 -0.00013 0.00003 2.09326 A76 2.09672 0.00004 -0.00004 0.00009 0.00005 2.09677 A77 2.09324 0.00002 -0.00013 0.00004 -0.00009 2.09315 A78 2.09334 -0.00003 0.00018 -0.00008 0.00010 2.09345 A79 2.09709 0.00001 -0.00011 0.00004 -0.00007 2.09702 A80 2.09276 0.00002 -0.00007 0.00003 -0.00003 2.09272 A81 2.08797 0.00004 -0.00034 0.00024 -0.00010 2.08787 A82 2.09692 -0.00004 0.00020 -0.00017 0.00003 2.09695 A83 2.09830 -0.00001 0.00014 -0.00007 0.00007 2.09836 A84 3.14122 -0.00001 -0.00001 0.00005 0.00004 3.14127 A85 3.14118 0.00002 0.00047 -0.00027 0.00019 3.14138 D1 0.01005 -0.00002 -0.00056 0.00032 -0.00024 0.00981 D2 3.11508 -0.00000 0.00113 -0.00069 0.00044 3.11552 D3 -0.00508 0.00002 0.00069 -0.00036 0.00033 -0.00475 D4 -3.14094 0.00001 0.00139 0.00018 0.00157 -3.13937 D5 -2.77321 0.00001 -0.00155 0.00232 0.00077 -2.77244 D6 -0.69297 -0.00003 -0.00138 0.00204 0.00066 -0.69231 D7 1.43370 0.00001 -0.00150 0.00226 0.00076 1.43446 D8 -3.14069 0.00000 -0.00006 -0.00031 -0.00037 -3.14106 D9 -0.00356 0.00001 0.00036 -0.00001 0.00035 -0.00321 D10 -1.00712 0.00001 0.00070 -0.00129 -0.00059 -1.00771 D11 1.08598 -0.00001 0.00086 -0.00155 -0.00069 1.08529 D12 3.13365 -0.00001 0.00078 -0.00142 -0.00064 3.13302 D13 2.13999 -0.00000 0.00018 -0.00166 -0.00148 2.13852 D14 -2.05009 -0.00002 0.00034 -0.00192 -0.00158 -2.05167 D15 -0.00242 -0.00002 0.00026 -0.00178 -0.00153 -0.00395 D16 0.00017 -0.00002 -0.00067 0.00007 -0.00060 -0.00043 D17 -3.13725 0.00001 -0.00049 0.00045 -0.00004 -3.13728 D18 3.13673 -0.00001 -0.00020 0.00041 0.00021 3.13694 D19 -0.00068 0.00002 -0.00002 0.00079 0.00077 0.00009 D20 -0.01209 0.00002 0.00027 -0.00019 0.00008 -0.01201 D21 -3.11450 -0.00001 -0.00154 0.00089 -0.00066 -3.11516 D22 0.00821 -0.00000 0.00028 -0.00009 0.00019 0.00839 D23 -3.13710 -0.00001 -0.00058 -0.00028 -0.00086 -3.13796 D24 0.00592 0.00001 0.00005 -0.00005 0.00000 0.00592 D25 -3.13862 -0.00001 -0.00041 0.00013 -0.00028 -3.13890 D26 0.00322 0.00003 0.00065 -0.00010 0.00056 0.00378 D27 3.14045 -0.00000 0.00046 -0.00049 -0.00003 3.14042 D28 -0.00586 -0.00002 -0.00044 0.00009 -0.00035 -0.00621 D29 3.13874 -0.00000 0.00003 -0.00009 -0.00006 3.13868 D30 -0.91621 0.00001 0.00074 -0.00151 -0.00077 -0.91698 D31 1.27132 -0.00002 0.00064 -0.00167 -0.00104 1.27028 D32 -2.97089 0.00000 0.00084 -0.00180 -0.00096 -2.97184 D33 -2.98367 -0.00001 0.00087 -0.00145 -0.00059 -2.98426 D34 -0.79614 -0.00003 0.00077 -0.00162 -0.00085 -0.79699 D35 1.24484 -0.00001 0.00097 -0.00174 -0.00078 1.24406 D36 1.17111 -0.00001 0.00056 -0.00143 -0.00087 1.17024 D37 -2.92455 -0.00003 0.00046 -0.00160 -0.00114 -2.92568 D38 -0.88357 -0.00001 0.00066 -0.00172 -0.00106 -0.88463 D39 1.14292 0.00001 -0.00019 0.00006 -0.00013 1.14279 D40 -0.94406 0.00001 -0.00021 0.00014 -0.00007 -0.94414 D41 -3.03940 0.00002 -0.00019 0.00013 -0.00006 -3.03946 D42 -3.09198 -0.00001 -0.00038 0.00004 -0.00034 -3.09232 D43 1.10422 -0.00001 -0.00041 0.00013 -0.00028 1.10394 D44 -0.99112 -0.00000 -0.00038 0.00012 -0.00027 -0.99138 D45 -0.97873 -0.00001 -0.00001 -0.00008 -0.00009 -0.97882 D46 -3.06571 -0.00002 -0.00004 0.00000 -0.00004 -3.06575 D47 1.12214 -0.00001 -0.00001 -0.00001 -0.00002 1.12212 D48 -3.10224 -0.00003 0.00011 -0.00041 -0.00030 -3.10255 D49 0.04891 -0.00002 0.00047 -0.00073 -0.00026 0.04865 D50 1.12729 -0.00001 0.00039 -0.00055 -0.00017 1.12712 D51 -2.00475 -0.00000 0.00075 -0.00087 -0.00012 -2.00486 D52 -0.99419 0.00002 -0.00010 -0.00026 -0.00036 -0.99454 D53 2.15697 0.00003 0.00026 -0.00057 -0.00031 2.15666 D54 1.12964 -0.00001 0.00075 -0.00078 -0.00003 1.12961 D55 -0.97936 -0.00002 0.00100 -0.00092 0.00008 -0.97928 D56 -3.06175 -0.00001 0.00083 -0.00085 -0.00002 -3.06176 D57 -1.09083 0.00003 0.00108 -0.00080 0.00028 -1.09055 D58 3.08335 0.00003 0.00133 -0.00095 0.00039 3.08374 D59 1.00096 0.00003 0.00116 -0.00087 0.00029 1.00126 D60 -3.11957 -0.00002 0.00098 -0.00080 0.00018 -3.11939 D61 1.05461 -0.00003 0.00123 -0.00094 0.00029 1.05490 D62 -1.02778 -0.00002 0.00106 -0.00087 0.00019 -1.02759 D63 1.92538 -0.00003 -0.00127 0.00067 -0.00060 1.92478 D64 -1.25792 -0.00000 0.00066 -0.00048 0.00018 -1.25774 D65 -2.15590 -0.00004 -0.00163 0.00075 -0.00088 -2.15678 D66 0.94399 -0.00001 0.00031 -0.00041 -0.00010 0.94389 D67 -0.11084 -0.00001 -0.00167 0.00093 -0.00074 -0.11158 D68 2.98904 0.00002 0.00027 -0.00023 0.00004 2.98908 D69 0.00677 0.00000 -0.00006 0.00007 0.00002 0.00679 D70 -3.13562 0.00001 -0.00007 0.00010 0.00003 -3.13559 D71 3.13924 -0.00001 -0.00040 0.00037 -0.00003 3.13921 D72 -0.00315 -0.00000 -0.00041 0.00040 -0.00001 -0.00316 D73 3.13545 -0.00000 0.00006 -0.00008 -0.00002 3.13543 D74 0.00294 -0.00000 0.00010 -0.00016 -0.00006 0.00288 D75 0.00274 0.00001 0.00040 -0.00037 0.00002 0.00277 D76 -3.12977 0.00001 0.00044 -0.00046 -0.00002 -3.12979 D77 -3.14076 0.00000 0.00015 -0.00015 0.00000 -3.14076 D78 0.00136 0.00000 0.00005 -0.00005 0.00000 0.00136 D79 0.00161 -0.00000 0.00016 -0.00017 -0.00001 0.00160 D80 -3.13946 -0.00000 0.00006 -0.00007 -0.00001 -3.13947 D81 -0.00089 -0.00001 -0.00014 0.00013 -0.00001 -0.00090 D82 -3.14037 -0.00000 -0.00016 0.00011 -0.00005 -3.14042 D83 3.13152 -0.00001 -0.00019 0.00022 0.00003 3.13155 D84 -0.00795 -0.00000 -0.00021 0.00019 -0.00001 -0.00796 D85 -0.00039 -0.00001 -0.00070 0.00034 -0.00037 -0.00076 D86 3.13483 -0.00000 -0.00149 -0.00026 -0.00174 3.13309 D87 -3.13797 -0.00001 0.00023 0.00054 0.00077 -3.13720 D88 -0.00275 0.00000 -0.00055 -0.00006 -0.00061 -0.00335 D89 3.13481 0.00000 -0.01447 -0.00118 -0.01565 3.11916 D90 -0.00625 -0.00001 -0.01464 -0.00131 -0.01595 -0.02220 D91 -0.01098 -0.00000 -0.01545 -0.00139 -0.01684 -0.02782 D92 3.13114 -0.00001 -0.01562 -0.00151 -0.01713 3.11401 D93 -3.14129 -0.00000 0.00005 -0.00004 0.00002 -3.14127 D94 0.00049 0.00000 0.00012 -0.00010 0.00003 0.00051 D95 -0.00022 -0.00001 0.00016 -0.00014 0.00002 -0.00021 D96 3.14155 0.00000 0.00023 -0.00020 0.00003 3.14157 D97 3.14096 0.00001 -0.00006 0.00005 -0.00001 3.14095 D98 -0.00082 0.00000 -0.00013 0.00011 -0.00002 -0.00083 D99 -0.00273 0.00000 -0.00004 0.00007 0.00003 -0.00270 D100 3.13868 -0.00001 -0.00011 0.00014 0.00002 3.13871 D101 3.14071 -0.00001 -0.00092 -0.00009 -0.00101 3.13970 D102 -0.00035 -0.00002 -0.00196 -0.00017 -0.00213 -0.00248 D103 -0.00140 0.00000 -0.00075 0.00004 -0.00072 -0.00212 D104 3.14072 -0.00001 -0.00179 -0.00005 -0.00184 3.13888 D105 -3.14071 0.00001 0.00087 0.00009 0.00096 -3.13975 D106 0.00059 0.00001 0.00042 0.00020 0.00062 0.00120 D107 0.00140 0.00000 0.00070 -0.00003 0.00068 0.00207 D108 -3.14050 -0.00000 0.00026 0.00008 0.00034 -3.14016 D109 0.00064 -0.00001 0.00031 -0.00001 0.00030 0.00094 D110 -3.14128 -0.00000 -0.00016 -0.00007 -0.00022 -3.14150 D111 -3.14147 0.00001 0.00133 0.00007 0.00140 -3.14007 D112 -0.00020 0.00001 0.00086 0.00001 0.00088 0.00067 D113 -0.00063 -0.00000 -0.00021 -0.00001 -0.00021 -0.00084 D114 3.14152 -0.00001 -0.00043 -0.00000 -0.00043 3.14109 D115 3.14126 0.00000 0.00024 -0.00011 0.00013 3.14139 D116 0.00022 -0.00000 0.00002 -0.00011 -0.00008 0.00014 D117 0.00015 0.00000 0.00020 -0.00002 0.00018 0.00034 D118 3.14070 0.00001 0.00007 -0.00003 0.00004 3.14073 D119 -3.14111 0.00000 0.00067 0.00003 0.00070 -3.14041 D120 -0.00057 0.00000 0.00053 0.00002 0.00055 -0.00001 D121 -0.00016 -0.00000 -0.00025 0.00003 -0.00022 -0.00038 D122 -3.14070 -0.00000 -0.00012 0.00004 -0.00008 -3.14078 D123 3.14088 0.00001 -0.00003 0.00002 -0.00001 3.14087 D124 0.00034 0.00000 0.00010 0.00003 0.00014 0.00048 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.064179 0.001800 NO RMS Displacement 0.009679 0.001200 NO Predicted change in Energy=-4.971026D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748825 -1.739834 2.534735 2 9 0 -3.576879 -1.156737 1.745128 3 9 0 -7.065568 -1.181803 -1.392257 4 8 0 -0.922600 0.309050 -1.306533 5 7 0 -2.136224 2.074432 0.727868 6 7 0 1.560207 -1.012767 0.209167 7 7 0 -1.824894 2.810607 -0.373931 8 7 0 -3.445944 3.831099 0.814579 9 7 0 8.716154 0.912407 -1.613474 10 6 0 -1.588438 -0.201203 -0.162503 11 6 0 -0.888775 -1.557476 0.216677 12 6 0 -1.446020 0.817785 1.001839 13 6 0 -3.076099 -0.464997 -0.481360 14 6 0 -0.811887 -2.513974 -0.986860 15 6 0 0.482347 -1.380455 0.829708 16 6 0 -3.991973 -0.926822 0.465107 17 6 0 -3.581127 -0.257618 -1.769549 18 6 0 2.666122 -0.974751 1.038960 19 6 0 -5.327738 -1.175412 0.195704 20 6 0 -4.915299 -0.492031 -2.094541 21 6 0 -3.104322 2.702016 1.420038 22 6 0 2.411730 -1.339137 2.337922 23 6 0 -5.761851 -0.947299 -1.099177 24 6 0 3.970679 -0.570279 0.484349 25 6 0 -2.639767 3.849659 -0.277986 26 6 0 5.119947 -0.489222 1.289565 27 6 0 4.085834 -0.254518 -0.879510 28 6 0 6.340919 -0.109893 0.755837 29 6 0 5.303250 0.126517 -1.424645 30 6 0 6.442387 0.201715 -0.609816 31 6 0 7.698548 0.594276 -1.164532 32 1 0 -1.515818 -2.020818 0.980313 33 1 0 -0.387927 1.037334 1.146321 34 1 0 -1.854233 0.421175 1.928668 35 1 0 -0.175366 -2.101137 -1.768253 36 1 0 -1.805468 -2.694623 -1.400837 37 1 0 -0.395845 -3.472216 -0.669018 38 1 0 -1.093903 1.267081 -1.357702 39 1 0 -2.901759 0.089421 -2.535807 40 1 0 -5.996010 -1.531405 0.968229 41 1 0 -5.288889 -0.327240 -3.096778 42 1 0 -3.517425 2.313532 2.337971 43 1 0 3.090522 -1.401075 3.173173 44 1 0 -2.646906 4.638388 -1.014673 45 1 0 5.067964 -0.722875 2.345502 46 1 0 3.207944 -0.312093 -1.508324 47 1 0 7.216954 -0.052416 1.389600 48 1 0 5.376221 0.366447 -2.478120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435673 0.000000 3 F 8.763412 4.691989 0.000000 4 O 4.663359 4.301903 6.321870 0.000000 5 N 5.112426 3.681136 6.276657 2.954360 0.000000 6 N 2.568119 5.363726 8.774800 3.195133 4.843908 7 N 5.982548 4.826975 6.666407 2.818097 1.361192 8 N 7.182640 5.075586 6.565134 4.824024 2.192890 9 N 9.365914 12.910469 15.921601 9.662496 11.162719 10 C 3.886550 2.916504 5.698493 1.418628 2.504266 11 C 2.844008 3.118118 6.393947 2.409405 3.874042 12 C 3.702503 2.998629 6.427236 2.421025 1.459658 13 C 5.035085 2.384645 4.154444 2.432616 2.965517 14 C 3.928963 4.117163 6.406836 2.843222 5.074212 15 C 1.762747 4.167176 7.870680 3.064609 4.336304 16 C 5.236364 1.365144 3.600250 3.753283 3.538414 17 C 6.282699 3.627862 3.624609 2.757402 3.709891 18 C 2.549259 6.285448 10.032919 4.475311 5.697089 19 C 6.535614 2.338069 2.354085 4.885241 4.585896 20 C 7.420883 4.120225 2.364877 4.147811 4.719744 21 C 5.984925 3.901150 6.219688 4.233248 1.345427 22 C 1.721786 6.020641 10.186175 5.207334 5.910043 23 C 7.498155 3.592776 1.356674 5.003975 5.061040 24 C 3.994031 7.674577 11.211350 5.284379 6.659434 25 C 7.115924 5.480435 6.793005 4.067245 2.101601 26 C 4.713936 8.734294 12.496344 6.624902 7.716207 27 C 4.999886 8.149840 11.201630 5.058099 6.835325 28 C 6.090378 10.021841 13.619735 7.562247 8.754085 29 C 6.316862 9.515824 12.437862 6.229645 7.985829 30 C 6.787817 10.381563 13.601146 7.398646 8.881950 31 C 8.211656 11.775713 14.872304 8.627033 10.123970 32 H 2.761120 2.362107 6.093665 3.318111 4.149663 33 H 3.306442 3.916878 7.480630 2.613956 2.075384 34 H 3.437032 2.343289 6.384049 3.368537 2.062692 35 H 4.415923 4.980565 6.961424 2.565258 5.245089 36 H 4.787981 3.924294 5.473331 3.132156 5.233036 37 H 3.817780 4.616115 7.089025 3.870642 5.978755 38 H 5.252452 4.654849 6.454379 0.974570 2.467357 39 H 6.510248 4.509445 4.501224 2.340176 3.895880 40 H 6.927495 2.568296 2.614970 5.856732 5.287512 41 H 8.376356 5.202220 2.606196 4.761757 5.507744 42 H 5.888070 3.521046 6.222642 4.902394 2.134787 43 H 2.450695 6.822994 11.137207 6.252794 6.736285 44 H 8.050528 6.485740 7.317223 4.669216 3.141833 45 H 4.441281 8.676520 12.704489 7.091479 7.895694 46 H 4.942878 7.571803 10.310912 4.181857 6.265476 47 H 6.781991 10.856001 14.594679 8.582082 9.614744 48 H 7.139883 10.015683 12.584684 6.407110 8.344603 6 7 8 9 10 6 N 0.000000 7 N 5.139757 0.000000 8 N 6.992218 2.254277 0.000000 9 N 7.631244 10.782083 12.740912 0.000000 10 C 3.272727 3.028468 4.545820 10.465661 0.000000 11 C 2.508840 4.506139 5.994443 10.084862 1.572508 12 C 3.607860 2.451047 3.621439 10.493741 1.553806 13 C 4.719345 3.508082 4.502519 11.926280 1.544148 14 C 3.051383 5.454634 7.102351 10.144767 2.575171 15 C 1.296938 4.933266 6.526254 8.889428 2.581331 16 C 5.558740 4.400977 4.801884 13.007680 2.587932 17 C 5.560475 3.800804 4.838760 12.353803 2.560584 18 C 1.383130 6.041062 7.778425 6.870200 4.488114 19 C 6.889878 5.336923 5.384172 14.313036 3.880690 20 C 6.892780 4.839269 5.414004 13.712052 3.858154 21 C 6.084707 2.206140 1.325938 12.334040 3.637448 22 C 2.315860 6.521005 7.960167 7.773592 4.852665 23 C 7.438319 5.490671 5.644375 14.606014 4.341819 24 C 2.466150 6.764297 8.630613 5.396179 5.608781 25 C 6.443623 1.323953 1.357926 11.805419 4.186659 26 C 3.756742 7.866824 9.605482 4.829586 6.869781 27 C 2.852884 6.677372 8.734408 4.831178 5.719642 28 C 4.895839 8.745639 10.550714 3.507203 7.982881 29 C 4.240010 7.688874 9.761478 3.507305 7.013970 30 C 5.097194 8.672364 10.629226 2.585039 8.053359 31 C 6.492215 9.809848 11.772579 1.156840 9.374698 32 H 3.327576 5.027144 6.164234 10.955583 2.149953 33 H 2.979328 2.742361 4.155315 9.514009 2.165230 34 H 4.083048 3.318466 3.924579 11.158905 2.197954 35 H 2.847271 5.365660 7.249767 9.389597 2.860936 36 H 4.092496 5.600221 7.084086 11.124765 2.792439 37 H 3.262857 6.450048 8.052488 10.156054 3.518289 38 H 3.833678 1.970945 4.101840 9.819798 1.956764 39 H 5.353395 3.638433 5.051869 11.683489 2.727975 40 H 7.611937 6.168685 5.939940 15.135560 4.740747 41 H 7.636055 5.409181 5.998912 14.137826 4.724319 42 H 6.432605 3.235144 2.151474 12.932034 4.036985 43 H 3.358270 7.381161 8.698505 7.740279 5.870187 44 H 7.150744 2.104052 2.153217 11.973330 5.026748 45 H 4.117320 8.209282 9.775941 5.626449 7.132315 46 H 2.481080 6.030553 8.175338 5.643654 4.982852 47 H 5.857856 9.646863 11.362646 3.492411 8.942376 48 H 4.866796 7.890348 10.033757 3.492969 7.361439 11 12 13 14 15 11 C 0.000000 12 C 2.562980 0.000000 13 C 2.542666 2.550012 0.000000 14 C 1.539253 3.931624 3.095237 0.000000 15 C 1.512322 2.929247 3.901218 2.501965 0.000000 16 C 3.176362 3.132668 1.395674 3.839297 4.512012 17 C 3.589357 3.660022 1.399103 3.656834 4.952648 18 C 3.694998 4.486009 5.961906 4.309258 2.230977 19 C 4.455424 4.437388 2.456213 4.856245 5.848169 20 C 4.763380 4.831054 2.446577 4.706718 6.202831 21 C 4.949748 2.544638 3.694060 6.185060 5.466192 22 C 3.929464 4.617323 6.231271 4.777670 2.449272 23 C 5.084354 5.114312 2.797781 5.193191 6.549674 24 C 4.965934 5.615617 7.113421 5.367993 3.597794 25 C 5.705065 3.500749 4.341428 6.658789 6.191016 26 C 6.196531 6.700969 8.385221 6.668462 4.744797 27 C 5.257952 5.940599 7.176079 5.394844 4.144186 28 C 7.392879 7.845861 9.504577 7.744626 5.995219 29 C 6.623515 7.205438 8.452998 6.675234 5.531201 30 C 7.584444 8.074896 9.542672 7.755103 6.332265 31 C 8.959904 9.400332 10.848124 9.062024 7.742746 32 H 1.091334 2.839543 2.644153 2.146740 2.103666 33 H 2.801451 1.090247 3.483190 4.164372 2.589078 34 H 2.788922 1.087635 2.843676 4.266368 3.148522 35 H 2.178179 4.219962 3.570336 1.089113 2.775134 36 H 2.179399 4.270722 2.726018 1.091427 3.454919 37 H 2.166486 4.722154 4.032660 1.091944 2.718981 38 H 3.240196 2.427610 2.774378 3.809650 3.778727 39 H 3.786891 3.894178 2.135070 3.680281 4.993936 40 H 5.162302 5.120765 3.429930 5.626984 6.481596 41 H 5.643887 5.733880 3.428677 5.410832 7.059300 42 H 5.137547 2.883266 3.982915 6.455946 5.649652 43 H 4.959853 5.497112 7.229043 5.811473 3.506399 44 H 6.557132 4.483911 5.149093 7.384060 7.029967 45 H 6.380532 6.827229 8.624582 6.991804 4.874210 46 H 4.616245 5.407119 6.369241 4.612944 3.746555 47 H 8.327292 8.715201 10.469845 8.727492 6.887097 48 H 7.086154 7.671818 8.724681 6.986656 6.159821 16 17 18 19 20 16 C 0.000000 17 C 2.368610 0.000000 18 C 6.682951 6.886953 0.000000 19 C 1.385151 2.784818 8.040718 0.000000 20 C 2.755607 1.393048 8.217651 2.425353 0.000000 21 C 3.855942 4.377241 6.852873 4.634331 5.082700 22 C 6.684673 7.345430 1.372878 8.032139 8.605211 23 C 2.362175 2.383404 8.695005 1.384633 1.383715 24 C 7.970654 7.887179 1.474130 9.322557 9.252967 25 C 5.019503 4.469971 7.291209 5.718470 5.227637 26 C 9.159602 9.226078 2.513921 10.527179 10.590483 27 C 8.216504 7.718450 2.492959 9.519425 9.085874 28 C 10.369211 10.239453 3.785798 11.730585 11.617793 29 C 9.543681 8.899364 3.773140 10.832288 10.259148 30 C 10.550115 10.100832 4.285174 11.877760 11.475309 31 C 11.901165 11.327967 5.713364 13.216132 12.694648 32 H 2.755650 3.864727 4.311186 3.982594 4.832017 33 H 4.160662 4.513948 3.658856 5.495603 5.774014 34 H 2.920452 4.137600 4.813918 4.197319 5.137147 35 H 4.575303 3.872696 4.150090 5.591156 5.016238 36 H 3.374562 3.037747 5.376401 4.154916 3.873459 37 H 4.549440 4.657342 4.304667 5.508776 5.598132 38 H 4.066282 2.946287 4.990750 5.128762 4.270887 39 H 3.350641 1.081262 6.701695 3.866048 2.141762 40 H 2.152863 3.866474 8.680288 1.081718 3.410102 41 H 3.837774 2.163986 8.989205 3.400198 1.082222 42 H 3.772626 4.846296 7.122955 4.476524 5.428848 43 H 7.597386 8.381461 2.217371 8.932152 9.626439 44 H 5.913587 5.041178 7.997062 6.515531 5.712523 45 H 9.255265 9.589415 2.745785 10.625301 10.928531 46 H 7.490736 6.794313 2.687256 8.746822 8.146355 47 H 11.280927 11.252595 4.656578 12.651316 12.630283 48 H 9.904452 9.006976 4.638243 11.140080 10.334384 21 22 23 24 25 21 C 0.000000 22 C 6.899295 0.000000 23 C 5.169759 8.875506 0.000000 24 C 7.851056 2.541101 9.867717 0.000000 25 C 2.101470 7.699623 5.782090 7.988430 0.000000 26 C 8.822677 3.025863 11.150312 1.405617 9.027528 27 C 8.107241 3.785616 9.874467 1.404663 7.901886 28 C 9.877276 4.410505 12.272708 2.429752 9.869122 29 C 9.241899 4.966481 11.121847 2.430129 8.846928 30 C 10.075291 5.225857 12.267972 2.811141 9.793015 31 C 11.305953 6.629910 13.548544 4.239339 10.874936 32 H 5.002186 4.211107 4.848249 5.696639 6.108116 33 H 3.197638 3.860778 6.153055 4.692556 3.874094 34 H 2.650220 4.632994 5.129332 6.082652 4.152214 35 H 6.466395 4.912676 5.743502 4.960588 6.611062 36 H 6.226401 5.796587 4.335563 6.436664 6.692120 37 H 7.058409 4.634025 5.945945 5.368242 7.667981 38 H 3.717077 5.721842 5.173012 5.693772 3.197685 39 H 4.745038 7.350318 3.364345 7.535712 4.393834 40 H 5.146635 8.520747 2.161060 10.024610 6.463224 41 H 5.860917 9.479421 2.144429 9.930919 5.692971 42 H 1.078970 6.963969 5.242561 8.235532 3.158037 43 H 7.634457 1.078072 9.839888 2.948673 8.503935 44 H 3.144293 8.518245 6.396086 8.553930 1.079284 45 H 8.909131 2.726795 11.366665 2.165920 9.338087 46 H 7.583196 4.059850 9.001562 2.149226 7.282145 47 H 10.682535 5.064103 13.245535 3.409686 10.731355 48 H 9.621337 5.906901 11.299737 3.410165 9.012737 26 27 28 29 30 26 C 0.000000 27 C 2.414407 0.000000 28 C 1.385471 2.789388 0.000000 29 C 2.789206 1.387250 2.426344 0.000000 30 C 2.415345 2.415415 1.404423 1.402581 0.000000 31 C 3.720986 3.722014 2.454960 2.454365 1.428199 32 H 6.817243 6.160947 8.088902 7.542849 8.414345 33 H 5.717304 5.078130 6.837103 6.311018 7.101794 34 H 7.062328 6.605060 8.295667 7.909558 8.679054 35 H 6.323675 4.728392 7.266227 5.924167 7.102096 36 H 7.750060 6.397916 8.814516 7.648090 8.777335 37 H 6.569494 5.521171 7.662859 6.782443 7.762905 38 H 6.978865 5.419742 7.851094 6.498380 7.647876 39 H 8.905957 7.189441 9.813345 8.279990 9.541233 40 H 11.169329 10.328996 12.420372 11.668241 12.657317 41 H 11.296464 9.633638 12.253257 10.732909 12.003650 42 H 9.141049 8.646190 10.274389 9.835884 10.599390 43 H 2.915137 4.327757 4.251558 5.326315 5.302353 44 H 9.587800 8.323976 10.318036 9.150412 10.122412 45 H 1.082728 3.403622 2.126781 3.871800 3.387892 46 H 3.393422 1.081394 3.870768 2.142356 3.396018 47 H 2.144352 3.872160 1.082773 3.407969 2.159213 48 H 3.872117 2.146217 3.408228 1.082913 2.157407 31 32 33 34 35 31 C 0.000000 32 H 9.815478 0.000000 33 H 8.421842 3.263739 0.000000 34 H 10.042583 2.641445 1.772505 0.000000 35 H 8.344354 3.059065 4.288348 4.779946 0.000000 36 H 10.059772 2.491543 4.735498 4.560283 1.773260 37 H 9.071994 2.466006 4.861230 4.902383 1.771097 38 H 8.820271 4.056428 2.611765 3.477627 3.515275 39 H 10.700550 4.328631 4.558065 4.597707 3.580629 40 H 14.021701 4.506861 6.170959 4.678603 6.456999 41 H 13.162685 5.807490 6.624604 6.132870 5.573132 42 H 11.875243 4.963492 3.583638 2.552400 6.893455 43 H 6.635587 5.139172 4.706758 5.414794 5.964378 44 H 11.108812 7.043036 4.768697 5.203506 7.217866 45 H 4.579869 6.847962 5.856886 7.028472 6.805520 46 H 4.594041 5.605978 4.668874 6.162487 3.836017 47 H 2.678383 8.961218 7.686413 9.099523 8.295522 48 H 2.677801 8.072174 6.841934 8.467718 6.116617 36 37 38 39 40 36 H 0.000000 37 H 1.768403 0.000000 38 H 4.025330 4.839681 0.000000 39 H 3.200142 4.738118 2.458283 0.000000 40 H 4.952393 6.148917 6.105091 4.947700 0.000000 41 H 4.540367 6.302918 4.812915 2.487305 4.298176 42 H 6.480053 7.229185 4.541642 5.392533 4.775261 43 H 6.823896 5.586305 6.719918 8.409605 9.351141 44 H 7.391224 8.424289 3.727626 4.803321 7.294844 45 H 8.072603 6.819047 7.459373 9.381017 11.178646 46 H 5.551784 4.866015 4.585016 6.208495 9.608997 47 H 9.806727 8.595792 8.852067 10.854367 13.302157 48 H 7.880821 7.164141 6.627894 8.282815 12.033570 41 42 43 44 45 41 H 0.000000 42 H 6.296686 0.000000 43 H 10.520453 7.626324 0.000000 44 H 5.997724 4.171688 9.323693 0.000000 45 H 11.706380 9.106520 2.248393 9.977632 0.000000 46 H 8.644049 8.180371 4.807920 7.683113 4.298883 47 H 13.289064 11.032860 4.693342 11.183913 2.445695 48 H 10.705536 10.299650 6.347099 9.206613 4.954692 46 47 48 46 H 0.000000 47 H 4.953540 0.000000 48 H 2.470292 4.303836 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2701046 0.0615712 0.0587170 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 3073.0435095315 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.38D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-12418.chk" B after Tr= 0.000105 -0.000417 -0.000075 Rot= 1.000000 -0.000283 -0.000027 0.000046 Ang= -0.03 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1638 1012. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3162 595. Error on total polarization charges = 0.02054 SCF Done: E(RB3LYP) = -1795.82344711 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000019549 0.000021979 0.000057808 2 9 0.000039758 0.000016509 -0.000045568 3 9 0.000092899 0.000005448 0.000019135 4 8 0.000025088 -0.000023822 -0.000024612 5 7 0.000116123 -0.000067791 -0.000080394 6 7 0.000134067 0.000049813 -0.000195373 7 7 -0.000007736 -0.000004295 0.000053005 8 7 -0.000116134 0.000091461 0.000039421 9 7 0.000166715 0.000047071 -0.000068108 10 6 -0.000067352 0.000056306 -0.000066175 11 6 -0.000007589 -0.000064378 0.000013698 12 6 -0.000059154 -0.000046901 0.000057792 13 6 0.000051937 0.000001061 0.000130115 14 6 -0.000010744 0.000066645 0.000015090 15 6 -0.000104158 -0.000050241 0.000086165 16 6 -0.000033745 -0.000009102 -0.000008445 17 6 0.000006466 -0.000012861 -0.000009055 18 6 -0.000121225 -0.000026664 0.000010033 19 6 0.000148464 0.000007660 0.000055824 20 6 0.000089137 0.000038738 -0.000012575 21 6 -0.000035860 0.000046270 -0.000029330 22 6 0.000092502 0.000012511 -0.000017981 23 6 -0.000205676 -0.000018035 -0.000055261 24 6 0.000023349 0.000039175 0.000008768 25 6 0.000006519 -0.000043023 0.000033200 26 6 -0.000020686 -0.000078754 0.000111904 27 6 -0.000000798 -0.000017725 0.000071733 28 6 0.000178493 0.000049297 -0.000007122 29 6 -0.000037265 0.000031800 -0.000142337 30 6 -0.000018462 -0.000018004 0.000064566 31 6 -0.000211847 -0.000062302 0.000090415 32 1 -0.000037298 0.000041642 -0.000044864 33 1 -0.000001588 -0.000022194 -0.000007684 34 1 0.000012072 0.000004310 0.000022614 35 1 0.000010724 -0.000011411 -0.000030651 36 1 0.000013815 0.000002664 0.000015301 37 1 0.000004219 0.000012565 0.000017898 38 1 -0.000024371 -0.000045925 0.000021938 39 1 -0.000035530 -0.000009915 -0.000026170 40 1 -0.000022335 -0.000001600 -0.000010316 41 1 -0.000000542 0.000002993 -0.000012578 42 1 0.000039527 -0.000002694 -0.000021659 43 1 0.000001344 -0.000010963 0.000012104 44 1 0.000014485 -0.000017579 0.000002862 45 1 -0.000083212 0.000023401 -0.000074431 46 1 -0.000000594 0.000011904 -0.000033269 47 1 -0.000016877 -0.000000149 -0.000015953 48 1 -0.000006473 -0.000014895 0.000028522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211847 RMS 0.000060464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000185857 RMS 0.000037336 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 20 21 22 23 24 25 DE= -8.07D-07 DEPred=-4.97D-07 R= 1.62D+00 Trust test= 1.62D+00 RLast= 3.35D-02 DXMaxT set to 1.53D-01 ITU= 0 1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00020 0.00264 0.00309 0.00446 0.00578 Eigenvalues --- 0.00670 0.00891 0.01335 0.01490 0.01542 Eigenvalues --- 0.01582 0.01764 0.01769 0.02026 0.02050 Eigenvalues --- 0.02089 0.02111 0.02124 0.02144 0.02146 Eigenvalues --- 0.02156 0.02163 0.02167 0.02186 0.02194 Eigenvalues --- 0.02229 0.02244 0.02281 0.02284 0.02302 Eigenvalues --- 0.02377 0.02467 0.02473 0.02914 0.03777 Eigenvalues --- 0.04730 0.04772 0.04991 0.05432 0.05495 Eigenvalues --- 0.05587 0.05606 0.05945 0.06013 0.06453 Eigenvalues --- 0.07141 0.08006 0.08967 0.09458 0.12579 Eigenvalues --- 0.14682 0.15428 0.15923 0.15945 0.15996 Eigenvalues --- 0.16002 0.16003 0.16010 0.16018 0.16024 Eigenvalues --- 0.16069 0.16261 0.16291 0.16599 0.17329 Eigenvalues --- 0.17835 0.19269 0.19450 0.20770 0.22041 Eigenvalues --- 0.22485 0.23084 0.23462 0.23717 0.24062 Eigenvalues --- 0.24301 0.24513 0.24692 0.24963 0.25022 Eigenvalues --- 0.25300 0.25592 0.25723 0.25942 0.26712 Eigenvalues --- 0.26947 0.27288 0.28665 0.30065 0.30402 Eigenvalues --- 0.31019 0.31876 0.33747 0.34057 0.34571 Eigenvalues --- 0.34695 0.34879 0.35008 0.35077 0.35342 Eigenvalues --- 0.35617 0.35641 0.35683 0.35742 0.35786 Eigenvalues --- 0.35857 0.36030 0.36194 0.36328 0.36800 Eigenvalues --- 0.37089 0.38371 0.40902 0.41717 0.42578 Eigenvalues --- 0.42617 0.43154 0.44225 0.45090 0.45547 Eigenvalues --- 0.46293 0.46714 0.47384 0.47536 0.47555 Eigenvalues --- 0.47770 0.48907 0.49520 0.50220 0.50475 Eigenvalues --- 0.51820 0.53048 0.54462 0.58728 0.62882 Eigenvalues --- 0.63399 0.93467 1.55043 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 RFO step: Lambda=-1.43672397D-06. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.81323 0.06298 -0.50840 -0.36781 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.01305087 RMS(Int)= 0.00007920 Iteration 2 RMS(Cart)= 0.00013161 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33111 0.00005 -0.00046 0.00018 -0.00029 3.33082 R2 3.25370 -0.00001 0.00002 0.00011 0.00013 3.25384 R3 2.57975 -0.00003 -0.00013 0.00002 -0.00012 2.57963 R4 2.56374 -0.00009 0.00048 -0.00023 0.00025 2.56399 R5 2.68082 -0.00002 0.00017 -0.00003 0.00014 2.68096 R6 1.84167 -0.00004 0.00003 -0.00002 0.00001 1.84168 R7 2.57228 -0.00008 0.00007 0.00001 0.00008 2.57236 R8 2.75835 -0.00000 0.00010 -0.00011 -0.00001 2.75835 R9 2.54249 0.00007 -0.00021 0.00013 -0.00009 2.54240 R10 2.45086 0.00016 0.00006 0.00004 0.00010 2.45096 R11 2.61374 -0.00001 -0.00019 0.00004 -0.00015 2.61359 R12 2.50191 0.00002 0.00003 0.00001 0.00004 2.50195 R13 2.50566 0.00003 0.00008 -0.00005 0.00003 2.50569 R14 2.56611 0.00003 -0.00011 0.00002 -0.00009 2.56602 R15 2.18611 0.00019 -0.00006 0.00003 -0.00003 2.18608 R16 2.97161 -0.00006 -0.00060 0.00034 -0.00026 2.97135 R17 2.93627 0.00000 -0.00014 0.00012 -0.00001 2.93625 R18 2.91802 -0.00013 -0.00017 0.00016 -0.00001 2.91801 R19 2.90877 -0.00006 -0.00008 0.00007 -0.00001 2.90875 R20 2.85788 -0.00001 -0.00003 0.00005 0.00002 2.85790 R21 2.06232 -0.00003 0.00016 -0.00010 0.00006 2.06238 R22 2.06027 -0.00001 0.00002 -0.00001 0.00001 2.06028 R23 2.05533 0.00001 0.00008 -0.00005 0.00003 2.05536 R24 2.63744 -0.00010 0.00008 -0.00000 0.00008 2.63753 R25 2.64392 0.00003 -0.00021 0.00009 -0.00012 2.64381 R26 2.05813 0.00002 -0.00001 0.00001 0.00000 2.05813 R27 2.06250 -0.00002 0.00007 -0.00007 0.00001 2.06250 R28 2.06348 -0.00000 0.00003 -0.00004 -0.00001 2.06347 R29 2.61756 -0.00006 0.00011 -0.00011 0.00000 2.61756 R30 2.63248 -0.00004 0.00017 -0.00008 0.00010 2.63258 R31 2.04329 -0.00001 0.00003 -0.00003 0.00000 2.04329 R32 2.59436 -0.00002 0.00012 -0.00006 0.00006 2.59442 R33 2.78570 -0.00004 -0.00019 0.00016 -0.00004 2.78566 R34 2.61658 0.00008 -0.00014 0.00013 -0.00001 2.61657 R35 2.04415 0.00001 -0.00004 0.00003 -0.00001 2.04414 R36 2.61484 0.00005 -0.00017 0.00005 -0.00012 2.61472 R37 2.04510 0.00001 -0.00007 0.00005 -0.00002 2.04508 R38 2.03896 -0.00003 0.00004 -0.00004 0.00001 2.03897 R39 2.03726 0.00001 0.00002 0.00002 0.00004 2.03730 R40 2.65623 -0.00002 -0.00017 0.00005 -0.00011 2.65612 R41 2.65443 -0.00002 -0.00026 0.00017 -0.00010 2.65433 R42 2.03955 -0.00001 0.00001 -0.00001 0.00000 2.03955 R43 2.61816 0.00009 0.00004 -0.00002 0.00002 2.61818 R44 2.04606 -0.00007 0.00005 -0.00007 -0.00002 2.04604 R45 2.62152 -0.00001 0.00013 -0.00010 0.00003 2.62155 R46 2.04354 0.00002 0.00009 -0.00005 0.00004 2.04358 R47 2.65397 -0.00001 -0.00012 0.00008 -0.00004 2.65393 R48 2.04614 -0.00002 0.00001 0.00001 0.00002 2.04616 R49 2.65049 0.00007 -0.00006 0.00006 0.00000 2.65050 R50 2.04641 -0.00003 -0.00003 0.00002 -0.00001 2.04640 R51 2.69891 -0.00005 0.00016 -0.00010 0.00006 2.69896 A1 1.55879 -0.00001 0.00009 -0.00001 0.00007 1.55886 A2 1.88959 -0.00006 -0.00026 0.00008 -0.00018 1.88941 A3 2.10527 0.00005 -0.00002 0.00002 -0.00000 2.10527 A4 1.90575 -0.00004 0.00002 -0.00003 -0.00001 1.90574 A5 2.27216 -0.00001 0.00001 0.00000 0.00001 2.27217 A6 1.96628 -0.00011 -0.00011 -0.00001 -0.00012 1.96615 A7 1.79776 0.00001 -0.00016 0.00007 -0.00008 1.79767 A8 1.79884 -0.00011 -0.00019 0.00012 -0.00007 1.79877 A9 1.87114 -0.00000 -0.00024 0.00009 -0.00014 1.87099 A10 1.90223 0.00005 -0.00015 0.00016 0.00001 1.90224 A11 1.92528 -0.00001 -0.00010 0.00013 0.00003 1.92531 A12 1.92213 -0.00005 0.00018 -0.00026 -0.00009 1.92204 A13 1.90827 0.00001 0.00014 -0.00008 0.00006 1.90834 A14 1.93379 -0.00001 0.00015 -0.00003 0.00012 1.93391 A15 1.94942 0.00004 -0.00022 0.00018 -0.00003 1.94938 A16 1.98251 -0.00002 -0.00024 0.00007 -0.00017 1.98234 A17 1.85382 -0.00004 0.00033 -0.00027 0.00006 1.85389 A18 1.92239 -0.00002 0.00008 -0.00008 -0.00001 1.92238 A19 1.88808 0.00000 0.00001 0.00006 0.00008 1.88816 A20 1.86187 0.00004 0.00007 0.00002 0.00009 1.86196 A21 1.96124 0.00000 0.00005 0.00010 0.00015 1.96139 A22 1.88642 0.00001 -0.00005 0.00005 -0.00000 1.88642 A23 1.87173 -0.00000 0.00005 -0.00010 -0.00005 1.87168 A24 1.89687 -0.00002 0.00000 -0.00006 -0.00005 1.89681 A25 1.94445 0.00001 -0.00005 0.00003 -0.00003 1.94442 A26 1.90155 -0.00001 0.00000 -0.00002 -0.00002 1.90153 A27 2.15162 -0.00005 -0.00026 0.00005 -0.00021 2.15142 A28 2.10896 0.00002 0.00011 -0.00001 0.00010 2.10906 A29 2.02256 0.00003 0.00015 -0.00004 0.00011 2.02267 A30 1.93331 0.00005 -0.00011 0.00008 -0.00003 1.93328 A31 1.93259 -0.00001 -0.00010 0.00005 -0.00005 1.93254 A32 1.91426 -0.00004 0.00019 -0.00015 0.00004 1.91431 A33 1.89933 -0.00001 -0.00006 0.00006 -0.00000 1.89933 A34 1.89526 -0.00000 -0.00000 0.00001 0.00000 1.89527 A35 1.88810 0.00002 0.00009 -0.00005 0.00004 1.88814 A36 1.97682 0.00002 0.00011 -0.00004 0.00007 1.97690 A37 2.10050 0.00005 -0.00001 0.00014 0.00013 2.10063 A38 2.20523 -0.00008 -0.00005 -0.00013 -0.00018 2.20505 A39 2.08524 -0.00007 -0.00004 -0.00000 -0.00005 2.08520 A40 2.03238 0.00007 0.00015 -0.00002 0.00013 2.03251 A41 2.16557 0.00000 -0.00011 0.00002 -0.00009 2.16548 A42 2.13598 -0.00000 -0.00006 0.00003 -0.00004 2.13594 A43 2.06379 0.00005 0.00000 -0.00004 -0.00003 2.06376 A44 2.08338 -0.00004 0.00006 0.00001 0.00007 2.08345 A45 1.99564 0.00010 0.00011 0.00007 0.00018 1.99583 A46 2.08223 0.00005 -0.00017 0.00022 0.00005 2.08228 A47 2.20530 -0.00014 0.00005 -0.00030 -0.00024 2.20506 A48 2.04279 0.00002 -0.00012 0.00005 -0.00006 2.04273 A49 2.11288 0.00002 0.00000 0.00006 0.00007 2.11295 A50 2.12751 -0.00003 0.00011 -0.00012 -0.00000 2.12751 A51 2.06404 -0.00000 -0.00011 0.00003 -0.00008 2.06396 A52 2.11887 -0.00000 -0.00004 0.00005 0.00001 2.11888 A53 2.10027 0.00001 0.00015 -0.00008 0.00007 2.10034 A54 1.92589 0.00008 0.00013 -0.00006 0.00007 1.92595 A55 2.14745 -0.00006 0.00008 -0.00004 0.00004 2.14749 A56 2.20984 -0.00001 -0.00021 0.00010 -0.00011 2.20973 A57 1.92718 -0.00000 -0.00019 -0.00002 -0.00021 1.92697 A58 2.10154 -0.00001 0.00007 0.00013 0.00020 2.10173 A59 2.25445 0.00001 0.00011 -0.00011 -0.00001 2.25444 A60 2.06557 0.00002 -0.00018 0.00005 -0.00012 2.06545 A61 2.08218 0.00002 -0.00008 0.00004 -0.00004 2.08215 A62 2.13543 -0.00004 0.00025 -0.00009 0.00016 2.13559 A63 2.12218 -0.00009 -0.00002 -0.00024 -0.00027 2.12192 A64 2.09385 0.00004 0.00005 0.00011 0.00016 2.09402 A65 2.06715 0.00006 -0.00003 0.00013 0.00010 2.06725 A66 1.99652 0.00006 0.00019 -0.00010 0.00010 1.99662 A67 2.12720 -0.00005 -0.00000 -0.00004 -0.00004 2.12716 A68 2.15946 -0.00001 -0.00019 0.00014 -0.00005 2.15940 A69 2.11257 -0.00001 0.00004 -0.00005 -0.00000 2.11256 A70 2.10248 -0.00008 -0.00025 -0.00014 -0.00039 2.10209 A71 2.06814 0.00009 0.00020 0.00019 0.00039 2.06853 A72 2.11208 -0.00001 -0.00005 -0.00005 -0.00010 2.11197 A73 2.07839 0.00003 0.00004 0.00010 0.00014 2.07853 A74 2.09272 -0.00003 0.00001 -0.00005 -0.00004 2.09268 A75 2.09326 -0.00007 0.00012 -0.00016 -0.00004 2.09322 A76 2.09677 0.00004 0.00002 0.00007 0.00009 2.09686 A77 2.09315 0.00003 -0.00014 0.00008 -0.00005 2.09310 A78 2.09345 -0.00004 0.00018 -0.00013 0.00005 2.09349 A79 2.09702 0.00002 -0.00012 0.00005 -0.00006 2.09695 A80 2.09272 0.00003 -0.00006 0.00008 0.00002 2.09274 A81 2.08787 0.00008 -0.00026 0.00025 -0.00001 2.08786 A82 2.09695 -0.00005 0.00013 -0.00015 -0.00002 2.09694 A83 2.09836 -0.00003 0.00013 -0.00011 0.00002 2.09839 A84 3.14127 -0.00001 0.00003 -0.00003 0.00000 3.14127 A85 3.14138 0.00001 0.00040 -0.00004 0.00036 3.14173 D1 0.00981 -0.00001 -0.00049 0.00037 -0.00012 0.00969 D2 3.11552 0.00000 0.00096 -0.00047 0.00049 3.11601 D3 -0.00475 0.00001 0.00063 -0.00030 0.00033 -0.00441 D4 -3.13937 0.00001 0.00201 0.00011 0.00212 -3.13725 D5 -2.77244 0.00000 -0.00020 -0.00011 -0.00031 -2.77276 D6 -0.69231 -0.00003 -0.00021 -0.00029 -0.00049 -0.69280 D7 1.43446 -0.00000 -0.00018 -0.00014 -0.00032 1.43414 D8 -3.14106 -0.00001 -0.00033 -0.00003 -0.00036 -3.14142 D9 -0.00321 -0.00000 0.00047 -0.00035 0.00013 -0.00308 D10 -1.00771 0.00000 -0.00010 -0.00064 -0.00074 -1.00845 D11 1.08529 -0.00001 -0.00010 -0.00062 -0.00072 1.08457 D12 3.13302 -0.00001 -0.00010 -0.00067 -0.00077 3.13225 D13 2.13852 -0.00000 -0.00109 -0.00026 -0.00134 2.13717 D14 -2.05167 -0.00001 -0.00109 -0.00023 -0.00132 -2.05299 D15 -0.00395 -0.00001 -0.00109 -0.00028 -0.00137 -0.00532 D16 -0.00043 0.00001 -0.00084 0.00063 -0.00021 -0.00064 D17 -3.13728 0.00001 -0.00029 0.00036 0.00007 -3.13721 D18 3.13694 0.00001 0.00006 0.00028 0.00034 3.13729 D19 0.00009 0.00001 0.00061 0.00000 0.00062 0.00071 D20 -0.01201 0.00000 0.00021 -0.00033 -0.00012 -0.01213 D21 -3.11516 -0.00001 -0.00135 0.00057 -0.00078 -3.11595 D22 0.00839 0.00000 0.00030 0.00009 0.00040 0.00879 D23 -3.13796 -0.00000 -0.00101 -0.00008 -0.00109 -3.13904 D24 0.00592 0.00000 0.00003 -0.00004 -0.00001 0.00591 D25 -3.13890 0.00000 -0.00044 0.00030 -0.00013 -3.13903 D26 0.00378 -0.00001 0.00080 -0.00061 0.00018 0.00396 D27 3.14042 -0.00001 0.00022 -0.00033 -0.00010 3.14032 D28 -0.00621 0.00000 -0.00052 0.00041 -0.00011 -0.00632 D29 3.13868 0.00000 -0.00004 0.00005 0.00002 3.13870 D30 -0.91698 0.00001 -0.00024 0.00001 -0.00023 -0.91721 D31 1.27028 -0.00000 -0.00051 0.00010 -0.00040 1.26988 D32 -2.97184 0.00001 -0.00034 -0.00000 -0.00034 -2.97219 D33 -2.98426 -0.00002 -0.00002 -0.00009 -0.00011 -2.98437 D34 -0.79699 -0.00004 -0.00029 0.00000 -0.00029 -0.79728 D35 1.24406 -0.00002 -0.00012 -0.00011 -0.00023 1.24384 D36 1.17024 0.00001 -0.00041 0.00017 -0.00025 1.16999 D37 -2.92568 -0.00001 -0.00068 0.00026 -0.00042 -2.92610 D38 -0.88463 0.00001 -0.00051 0.00015 -0.00036 -0.88498 D39 1.14279 0.00001 -0.00020 0.00045 0.00025 1.14303 D40 -0.94414 0.00000 -0.00017 0.00036 0.00019 -0.94395 D41 -3.03946 0.00001 -0.00014 0.00041 0.00026 -3.03920 D42 -3.09232 0.00001 -0.00047 0.00050 0.00003 -3.09229 D43 1.10394 0.00000 -0.00044 0.00042 -0.00003 1.10391 D44 -0.99138 0.00001 -0.00042 0.00046 0.00005 -0.99134 D45 -0.97882 -0.00001 -0.00008 0.00020 0.00013 -0.97870 D46 -3.06575 -0.00002 -0.00005 0.00012 0.00007 -3.06568 D47 1.12212 -0.00001 -0.00002 0.00017 0.00014 1.12226 D48 -3.10255 -0.00002 -0.00019 -0.00017 -0.00036 -3.10291 D49 0.04865 -0.00002 0.00004 -0.00029 -0.00025 0.04841 D50 1.12712 -0.00002 0.00007 -0.00031 -0.00024 1.12688 D51 -2.00486 -0.00001 0.00030 -0.00043 -0.00013 -2.00499 D52 -0.99454 0.00003 -0.00034 0.00009 -0.00025 -0.99479 D53 2.15666 0.00004 -0.00011 -0.00003 -0.00014 2.15652 D54 1.12961 0.00000 0.00037 -0.00021 0.00017 1.12978 D55 -0.97928 -0.00001 0.00059 -0.00037 0.00022 -0.97906 D56 -3.06176 0.00000 0.00042 -0.00024 0.00018 -3.06158 D57 -1.09055 0.00002 0.00080 -0.00038 0.00042 -1.09013 D58 3.08374 0.00001 0.00102 -0.00054 0.00048 3.08422 D59 1.00126 0.00002 0.00085 -0.00041 0.00044 1.00170 D60 -3.11939 -0.00002 0.00066 -0.00039 0.00027 -3.11912 D61 1.05490 -0.00003 0.00088 -0.00055 0.00033 1.05522 D62 -1.02759 -0.00002 0.00071 -0.00043 0.00029 -1.02730 D63 1.92478 -0.00003 -0.00117 -0.00079 -0.00195 1.92283 D64 -1.25774 -0.00002 0.00049 -0.00174 -0.00125 -1.25899 D65 -2.15678 -0.00002 -0.00158 -0.00055 -0.00213 -2.15892 D66 0.94389 -0.00001 0.00007 -0.00151 -0.00143 0.94245 D67 -0.11158 -0.00001 -0.00148 -0.00051 -0.00199 -0.11358 D68 2.98908 0.00000 0.00017 -0.00147 -0.00129 2.98779 D69 0.00679 0.00000 -0.00002 0.00004 0.00002 0.00681 D70 -3.13559 0.00001 -0.00001 0.00010 0.00008 -3.13550 D71 3.13921 -0.00001 -0.00024 0.00015 -0.00008 3.13913 D72 -0.00316 -0.00000 -0.00023 0.00021 -0.00002 -0.00319 D73 3.13543 -0.00000 0.00001 -0.00005 -0.00004 3.13539 D74 0.00288 -0.00000 0.00000 -0.00006 -0.00006 0.00282 D75 0.00277 0.00001 0.00023 -0.00016 0.00007 0.00283 D76 -3.12979 0.00001 0.00022 -0.00017 0.00005 -3.12974 D77 -3.14076 0.00000 0.00008 -0.00006 0.00002 -3.14073 D78 0.00136 0.00000 0.00003 -0.00002 0.00001 0.00137 D79 0.00160 -0.00000 0.00008 -0.00011 -0.00003 0.00156 D80 -3.13947 -0.00000 0.00002 -0.00007 -0.00005 -3.13952 D81 -0.00090 -0.00001 -0.00008 0.00003 -0.00005 -0.00096 D82 -3.14042 -0.00000 -0.00013 0.00008 -0.00005 -3.14047 D83 3.13155 -0.00001 -0.00007 0.00004 -0.00003 3.13152 D84 -0.00796 -0.00000 -0.00012 0.00009 -0.00003 -0.00799 D85 -0.00076 -0.00001 -0.00067 0.00019 -0.00048 -0.00124 D86 3.13309 -0.00001 -0.00220 -0.00027 -0.00247 3.13062 D87 -3.13720 -0.00000 0.00075 0.00037 0.00112 -3.13608 D88 -0.00335 -0.00000 -0.00078 -0.00008 -0.00087 -0.00422 D89 3.11916 0.00000 -0.02040 0.00017 -0.02023 3.09893 D90 -0.02220 -0.00001 -0.02073 0.00008 -0.02065 -0.04285 D91 -0.02782 -0.00000 -0.02189 -0.00002 -0.02190 -0.04972 D92 3.11401 -0.00001 -0.02221 -0.00011 -0.02233 3.09169 D93 -3.14127 -0.00001 0.00004 -0.00006 -0.00002 -3.14128 D94 0.00051 0.00000 0.00009 -0.00003 0.00005 0.00056 D95 -0.00021 -0.00001 0.00010 -0.00010 -0.00000 -0.00021 D96 3.14157 0.00000 0.00014 -0.00008 0.00007 -3.14155 D97 3.14095 0.00001 -0.00004 0.00010 0.00006 3.14101 D98 -0.00083 0.00000 -0.00008 0.00007 -0.00001 -0.00084 D99 -0.00270 0.00000 0.00000 0.00005 0.00005 -0.00264 D100 3.13871 -0.00001 -0.00004 0.00003 -0.00001 3.13869 D101 3.13970 -0.00001 -0.00131 -0.00010 -0.00140 3.13830 D102 -0.00248 -0.00002 -0.00277 -0.00020 -0.00296 -0.00545 D103 -0.00212 0.00000 -0.00098 -0.00000 -0.00099 -0.00311 D104 3.13888 -0.00001 -0.00245 -0.00010 -0.00255 3.13633 D105 -3.13975 0.00001 0.00124 0.00016 0.00140 -3.13835 D106 0.00120 0.00001 0.00073 0.00019 0.00092 0.00212 D107 0.00207 0.00000 0.00092 0.00006 0.00099 0.00306 D108 -3.14016 -0.00000 0.00041 0.00010 0.00051 -3.13965 D109 0.00094 -0.00001 0.00040 -0.00008 0.00033 0.00127 D110 -3.14150 -0.00000 -0.00026 -0.00005 -0.00031 3.14137 D111 -3.14007 0.00001 0.00184 0.00002 0.00186 -3.13821 D112 0.00067 0.00001 0.00117 0.00005 0.00122 0.00189 D113 -0.00084 -0.00000 -0.00028 -0.00005 -0.00033 -0.00118 D114 3.14109 -0.00001 -0.00058 -0.00006 -0.00063 3.14045 D115 3.14139 0.00000 0.00023 -0.00009 0.00015 3.14154 D116 0.00014 -0.00000 -0.00006 -0.00009 -0.00015 -0.00001 D117 0.00034 0.00001 0.00026 0.00009 0.00035 0.00068 D118 3.14073 0.00001 0.00006 0.00009 0.00016 3.14089 D119 -3.14041 0.00000 0.00092 0.00007 0.00099 -3.13942 D120 -0.00001 0.00000 0.00073 0.00007 0.00080 0.00078 D121 -0.00038 -0.00000 -0.00032 -0.00003 -0.00035 -0.00073 D122 -3.14078 -0.00000 -0.00012 -0.00003 -0.00016 -3.14093 D123 3.14087 0.00000 -0.00002 -0.00002 -0.00005 3.14083 D124 0.00048 0.00000 0.00017 -0.00002 0.00015 0.00062 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.087807 0.001800 NO RMS Displacement 0.013059 0.001200 NO Predicted change in Energy=-6.510787D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748874 -1.740154 2.532090 2 9 0 -3.576709 -1.161401 1.742642 3 9 0 -7.065093 -1.180428 -1.395225 4 8 0 -0.922705 0.313305 -1.304713 5 7 0 -2.137647 2.073365 0.733994 6 7 0 1.560328 -1.011716 0.207009 7 7 0 -1.825932 2.812935 -0.365474 8 7 0 -3.448948 3.828692 0.824498 9 7 0 8.719556 0.902937 -1.614687 10 6 0 -1.588751 -0.199909 -0.162034 11 6 0 -0.888558 -1.556614 0.214033 12 6 0 -1.446953 0.816305 1.004795 13 6 0 -3.076194 -0.463601 -0.481965 14 6 0 -0.811174 -2.510258 -0.991726 15 6 0 0.482528 -1.380138 0.827333 16 6 0 -3.991892 -0.928424 0.463268 17 6 0 -3.581076 -0.253227 -1.769659 18 6 0 2.665972 -0.973512 1.037021 19 6 0 -5.327468 -1.177108 0.193002 20 6 0 -4.915119 -0.487554 -2.095458 21 6 0 -3.106971 2.698087 1.426945 22 6 0 2.411781 -1.338921 2.335766 23 6 0 -5.761429 -0.945848 -1.101367 24 6 0 3.970772 -0.569607 0.482623 25 6 0 -2.641816 3.851007 -0.267230 26 6 0 5.114372 -0.465320 1.293112 27 6 0 4.092016 -0.278574 -0.886148 28 6 0 6.336193 -0.088408 0.759587 29 6 0 5.310345 0.099803 -1.431132 30 6 0 6.444058 0.197587 -0.611148 31 6 0 7.701157 0.587375 -1.165770 32 1 0 -1.515358 -2.022013 0.976664 33 1 0 -0.388956 1.035919 1.149936 34 1 0 -1.855088 0.417213 1.930609 35 1 0 -0.174653 -2.095362 -1.772028 36 1 0 -1.804650 -2.690172 -1.406283 37 1 0 -0.394899 -3.469128 -0.676107 38 1 0 -1.094734 1.271324 -1.353735 39 1 0 -2.901733 0.096147 -2.534879 40 1 0 -5.995699 -1.535528 0.964430 41 1 0 -5.288666 -0.320387 -3.097306 42 1 0 -3.520590 2.306720 2.343425 43 1 0 3.091002 -1.402870 3.170546 44 1 0 -2.648897 4.641893 -1.001605 45 1 0 5.056561 -0.677395 2.353281 46 1 0 3.218376 -0.353682 -1.519052 47 1 0 7.207849 -0.012520 1.397456 48 1 0 5.388217 0.319981 -2.488559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434959 0.000000 3 F 8.763286 4.692057 0.000000 4 O 4.661751 4.301728 6.322054 0.000000 5 N 5.109607 3.681301 6.276979 2.954694 0.000000 6 N 2.568089 5.363742 8.774595 3.194751 4.844632 7 N 5.979642 4.827496 6.667545 2.818889 1.361234 8 N 7.179807 5.075464 6.564676 4.824250 2.192915 9 N 9.365546 12.912447 15.923057 9.665244 11.169828 10 C 3.885248 2.916203 5.698466 1.418703 2.504382 11 C 2.843987 3.117530 6.393811 2.409222 3.873929 12 C 3.699969 2.998600 6.427328 2.421089 1.459654 13 C 5.034408 2.384600 4.154420 2.432696 2.965741 14 C 3.929896 4.116353 6.406463 2.843045 5.074173 15 C 1.762597 4.166898 7.870593 3.063992 4.335978 16 C 5.235819 1.365083 3.600288 3.753340 3.538679 17 C 6.282074 3.627817 3.624677 2.757548 3.710093 18 C 2.549163 6.285242 10.032560 4.474172 5.696493 19 C 6.535310 2.338116 2.354107 4.885327 4.586197 20 C 7.420514 4.120245 2.364908 4.148015 4.720005 21 C 5.982213 3.900764 6.218863 4.233221 1.345380 22 C 1.721856 6.020409 10.186097 5.205932 5.908186 23 C 7.497798 3.592749 1.356806 5.004005 5.061224 24 C 3.993885 7.674786 11.211143 5.283958 6.660425 25 C 7.112949 5.480679 6.793607 4.067806 2.101582 26 C 4.713580 8.730492 12.493115 6.618251 7.703851 27 C 4.999717 8.154709 11.205070 5.066848 6.853115 28 C 6.090005 10.019149 13.617276 7.557400 8.745278 29 C 6.316612 9.520673 12.441534 6.237987 8.003456 30 C 6.787481 10.382820 13.601870 7.400244 8.886709 31 C 8.211321 11.777408 14.873464 8.629335 10.130120 32 H 2.761438 2.361471 6.093742 3.318076 4.149489 33 H 3.303270 3.916795 7.480699 2.613878 2.075385 34 H 3.434622 2.343360 6.384183 3.368597 2.062660 35 H 4.416390 4.979877 6.961124 2.565081 5.245166 36 H 4.788924 3.923399 5.472816 3.131935 5.232872 37 H 3.819698 4.615178 7.088496 3.870468 5.978694 38 H 5.250479 4.654664 6.454301 0.974576 2.467701 39 H 6.509463 4.509346 4.501336 2.340303 3.895990 40 H 6.927387 2.568481 2.614895 5.856830 5.287889 41 H 8.376021 5.202230 2.606231 4.761993 5.507978 42 H 5.885670 3.520220 6.221030 4.902205 2.134773 43 H 2.450908 6.823166 11.137415 6.251643 6.734966 44 H 8.047507 6.486134 7.318275 4.669934 3.141817 45 H 4.440450 8.668362 12.697986 7.079126 7.870540 46 H 4.942923 7.580517 10.317392 4.199924 6.297122 47 H 6.781627 10.851072 14.590406 8.574017 9.598406 48 H 7.139648 10.023346 12.590932 6.421003 8.372445 6 7 8 9 10 6 N 0.000000 7 N 5.140277 0.000000 8 N 6.993118 2.254324 0.000000 9 N 7.631449 10.789622 12.750771 0.000000 10 C 3.272907 3.029005 4.545680 10.468413 0.000000 11 C 2.508786 4.506379 5.994146 10.085112 1.572369 12 C 3.608582 2.451080 3.621459 10.498909 1.553798 13 C 4.719370 3.508905 4.502174 11.928546 1.544143 14 C 3.050674 5.455117 7.102028 10.142623 2.575019 15 C 1.296993 4.932913 6.525980 8.889575 2.581081 16 C 5.558755 4.401813 4.801607 13.009716 2.587823 17 C 5.560266 3.801791 4.838302 12.355820 2.560597 18 C 1.383050 6.039980 7.778082 6.870117 4.487634 19 C 6.889796 5.337892 5.383833 14.314790 3.880589 20 C 6.892570 4.840367 5.413482 13.713825 3.858186 21 C 6.085603 2.206132 1.325955 12.342643 3.637063 22 C 2.315954 6.518651 7.958410 7.773033 4.851866 23 C 7.438032 5.491641 5.643824 14.607547 4.341660 24 C 2.466102 6.764808 8.632158 5.396114 5.608970 25 C 6.444299 1.323976 1.357877 11.814717 4.186876 26 C 3.756248 7.852750 9.591068 4.829573 6.864383 27 C 2.853408 6.697062 8.755689 4.831238 5.727272 28 C 4.895582 8.735206 10.540250 3.507187 7.979132 29 C 4.240473 7.708642 9.783542 3.507340 7.021251 30 C 5.097314 8.677161 10.635674 2.585054 8.055167 31 C 6.492411 9.816263 11.781008 1.156824 9.377083 32 H 3.327599 5.027377 6.163820 10.955542 2.149904 33 H 2.980206 2.742107 4.155604 9.519759 2.165189 34 H 4.083834 3.318483 3.924546 11.163698 2.197938 35 H 2.846232 5.366236 7.249646 9.387306 2.860855 36 H 4.091821 5.600707 7.083480 11.122625 2.792164 37 H 3.262159 6.450478 8.052156 10.152299 3.518145 38 H 3.833739 1.971769 4.102091 9.824668 1.956714 39 H 5.353064 3.639313 5.051411 11.685548 2.727996 40 H 7.611938 6.169662 5.939729 15.137262 4.740674 41 H 7.635782 5.410282 5.998331 14.139483 4.724374 42 H 6.433663 3.235159 2.151435 12.940573 4.036399 43 H 3.358350 7.379206 8.697363 7.739239 5.869693 44 H 7.151337 2.104049 2.153144 11.983213 5.027110 45 H 4.116054 8.181854 9.746059 5.626700 7.121445 46 H 2.482220 6.066567 8.212045 5.643689 4.997360 47 H 5.857477 9.628100 11.342420 3.492324 8.935731 48 H 4.867468 7.922516 10.068907 3.493037 7.372997 11 12 13 14 15 11 C 0.000000 12 C 2.562783 0.000000 13 C 2.542605 2.550106 0.000000 14 C 1.539246 3.931454 3.094991 0.000000 15 C 1.512335 2.928950 3.901128 2.501961 0.000000 16 C 3.176070 3.132738 1.395719 3.838772 4.511876 17 C 3.589359 3.660051 1.399042 3.656737 4.952491 18 C 3.694862 4.485603 5.961526 4.309054 2.230861 19 C 4.455152 4.437465 2.456198 4.855695 5.848046 20 C 4.763384 4.831128 2.446544 4.706583 6.202742 21 C 4.949241 2.544597 3.693394 6.184457 5.465890 22 C 3.929552 4.615876 6.230864 4.778250 2.449303 23 C 5.084110 5.114275 2.797625 5.192728 6.549464 24 C 4.965825 5.616507 7.113465 5.367200 3.597726 25 C 5.705076 3.500737 4.341732 6.658966 6.190675 26 C 6.196007 6.691538 8.380708 6.671908 4.744241 27 C 5.258318 5.954377 7.181980 5.388213 4.144620 28 C 7.392583 7.839387 9.501329 7.747084 5.994877 29 C 6.623949 7.218601 8.458864 6.669220 5.531611 30 C 7.584550 8.078498 9.544058 7.753429 6.332321 31 C 8.960121 9.404875 10.850043 9.060100 7.742879 32 H 1.091367 2.839282 2.644326 2.146816 2.103771 33 H 2.801204 1.090254 3.483233 4.164175 2.588607 34 H 2.788693 1.087649 2.843844 4.266132 3.148354 35 H 2.178152 4.219869 3.570132 1.089114 2.774907 36 H 2.179358 4.270437 2.725584 1.091430 3.454911 37 H 2.166508 4.721990 4.032397 1.091940 2.719208 38 H 3.240006 2.427707 2.774190 3.809438 3.778235 39 H 3.786952 3.894137 2.134996 3.680367 4.993707 40 H 5.162017 5.120922 3.429956 5.626361 6.481540 41 H 5.643950 5.733940 3.428637 5.410817 7.059217 42 H 5.136852 2.883268 3.981833 6.455032 5.649460 43 H 4.959991 5.496203 7.228926 5.811866 3.506466 44 H 6.557290 4.483908 5.149629 7.384482 7.029629 45 H 6.379174 6.807734 8.615453 6.998484 4.872797 46 H 4.617092 5.431755 6.380379 4.600670 3.747532 47 H 8.326855 8.703259 10.464092 8.732217 6.886607 48 H 7.086856 7.692166 8.734224 6.977336 6.160466 16 17 18 19 20 16 C 0.000000 17 C 2.368676 0.000000 18 C 6.682692 6.886353 0.000000 19 C 1.385153 2.784866 8.040453 0.000000 20 C 2.755684 1.393100 8.217148 2.425400 0.000000 21 C 3.855300 4.376448 6.852704 4.633611 5.081833 22 C 6.684444 7.344901 1.372908 8.032035 8.604885 23 C 2.362128 2.383333 8.694513 1.384628 1.383651 24 C 7.970768 7.886905 1.474110 9.322564 9.252691 25 C 5.019889 4.470373 7.290381 5.718958 5.228139 26 C 9.155717 9.221516 2.513664 10.523730 10.586482 27 C 8.221485 7.723832 2.493015 9.523582 9.090357 28 C 10.366425 10.236038 3.785618 11.728055 11.614759 29 C 9.548698 8.904864 3.773128 10.836576 10.263842 30 C 10.551366 10.101915 4.285075 11.878773 11.476215 31 C 11.902891 11.329611 5.713296 13.217592 12.696072 32 H 2.755492 3.864982 4.311208 3.982483 4.832275 33 H 4.160685 4.513929 3.658298 5.495644 5.774055 34 H 2.920575 4.137693 4.813792 4.197447 5.137277 35 H 4.574889 3.872620 4.149512 5.590709 5.016141 36 H 3.373872 3.037505 5.376162 4.154193 3.873179 37 H 4.548815 4.657209 4.304862 5.508079 5.597922 38 H 4.066191 2.946038 4.989781 5.128669 4.270731 39 H 3.350684 1.081264 6.700893 3.866097 2.141851 40 H 2.152900 3.866515 8.680188 1.081711 3.410105 41 H 3.837841 2.164029 8.988632 3.400236 1.082211 42 H 3.771375 4.845043 7.123212 4.475062 5.427372 43 H 7.597489 8.381165 2.217415 8.932377 9.626348 44 H 5.914213 5.041930 7.996036 6.516333 5.713449 45 H 9.247144 9.580570 2.745021 10.618125 10.920702 46 H 7.499859 6.804809 2.687536 8.754461 8.154993 47 H 11.275894 11.246752 4.656400 12.646783 12.625073 48 H 9.912530 9.016297 4.638261 11.147105 10.342408 21 22 23 24 25 21 C 0.000000 22 C 6.897827 0.000000 23 C 5.168826 8.875232 0.000000 24 C 7.852643 2.540952 9.867437 0.000000 25 C 2.101386 7.697387 5.782524 7.989394 0.000000 26 C 8.809968 3.025608 11.146635 1.405557 9.012424 27 C 8.126274 3.785269 9.878358 1.404612 7.923446 28 C 9.868296 4.410117 12.269915 2.429708 9.857889 29 C 9.261258 4.965997 11.125930 2.430026 8.869220 30 C 10.081095 5.225363 12.268727 2.811061 9.798921 31 C 11.313395 6.629395 13.549766 4.239290 10.882819 32 H 5.001533 4.211436 4.848244 5.696594 6.108072 33 H 3.197991 3.858780 6.152985 4.693639 3.874075 34 H 2.650146 4.631881 5.129358 6.083676 4.152153 35 H 6.465993 4.912822 5.743103 4.959428 6.611400 36 H 6.225476 5.797163 4.334944 6.435857 6.692183 37 H 7.057811 4.635366 5.945371 5.367398 7.668128 38 H 3.717113 5.720266 5.172772 5.693908 3.198237 39 H 4.744287 7.349560 3.364309 7.535241 4.394173 40 H 5.146082 8.520853 2.161047 10.024753 6.463767 41 H 5.860019 9.479060 2.144406 9.930518 5.693477 42 H 1.078974 6.963029 5.240911 8.237495 3.157940 43 H 7.633666 1.078095 9.839900 2.948433 8.502160 44 H 3.144211 8.515788 6.396925 8.554687 1.079285 45 H 8.882299 2.726314 11.359382 2.165622 9.307980 46 H 7.615918 4.059669 9.008996 2.149285 7.320403 47 H 10.665072 5.063796 13.240747 3.409682 10.710458 48 H 9.651673 5.906373 11.306690 3.410050 9.048971 26 27 28 29 30 26 C 0.000000 27 C 2.414386 0.000000 28 C 1.385481 2.789433 0.000000 29 C 2.789136 1.387264 2.426322 0.000000 30 C 2.415309 2.415461 1.404401 1.402583 0.000000 31 C 3.720985 3.722090 2.454956 2.454409 1.428230 32 H 6.817386 6.160544 8.089055 7.542534 8.414278 33 H 5.706210 5.094374 6.829649 6.326157 7.105934 34 H 7.053980 6.617121 8.289995 7.921205 8.682429 35 H 6.326603 4.721225 7.268291 5.917784 7.100182 36 H 7.753036 6.391950 8.816660 7.642495 8.775681 37 H 6.576682 5.509643 7.667991 6.771790 7.760177 38 H 6.969558 5.433526 7.844341 6.511797 7.650996 39 H 8.900938 7.195224 9.809528 8.285922 9.542265 40 H 11.166335 10.332791 12.418199 11.672175 12.658344 41 H 11.292475 9.637851 12.250175 10.737399 12.004420 42 H 9.129618 8.664044 10.266515 9.854094 10.605288 43 H 2.915096 4.326990 4.251094 5.325313 5.301477 44 H 9.571714 8.346511 10.305794 9.174128 10.128482 45 H 1.082717 3.403426 2.127023 3.871722 3.388005 46 H 3.393455 1.081414 3.870833 2.142362 3.396059 47 H 2.144425 3.872214 1.082783 3.407938 2.159169 48 H 3.872045 2.146189 3.408210 1.082910 2.157418 31 32 33 34 35 31 C 0.000000 32 H 9.815451 0.000000 33 H 8.426958 3.263396 0.000000 34 H 10.046807 2.641070 1.772510 0.000000 35 H 8.342243 3.059114 4.288207 4.779792 0.000000 36 H 10.057859 2.491699 4.735208 4.559960 1.773262 37 H 9.068689 2.466013 4.861061 4.902119 1.771097 38 H 8.824445 4.056323 2.611878 3.477723 3.515123 39 H 10.702198 4.328923 4.557968 4.597731 3.580728 40 H 14.023136 4.506692 6.171087 4.678820 6.456484 41 H 13.163981 5.807807 6.624635 6.132980 5.573152 42 H 11.882685 4.962552 3.584199 2.552361 6.892791 43 H 6.634625 5.139553 4.705387 5.414236 5.964317 44 H 11.117090 7.043160 4.768596 5.203454 7.218451 45 H 4.580093 6.847860 5.834136 7.010542 6.811344 46 H 4.594097 5.605369 4.697587 6.183403 3.822314 47 H 2.678311 8.961555 7.672805 9.088770 8.299710 48 H 2.677865 8.071683 6.864907 8.485516 6.106785 36 37 38 39 40 36 H 0.000000 37 H 1.768425 0.000000 38 H 4.024946 4.839508 0.000000 39 H 3.200140 4.738189 2.457922 0.000000 40 H 4.951603 6.148099 6.105060 4.947742 0.000000 41 H 4.540244 6.302835 4.812759 2.487424 4.298158 42 H 6.478710 7.228273 4.541565 5.391425 4.773957 43 H 6.824362 5.587277 6.718692 8.409030 9.351613 44 H 7.391596 8.424673 3.728291 4.804025 7.295677 45 H 8.078478 6.832963 7.441633 9.371602 11.172186 46 H 5.541001 4.844823 4.612038 6.220127 9.615800 47 H 9.811009 8.605206 8.840260 10.847981 13.298147 48 H 7.872083 7.147501 6.649928 8.293101 12.039917 41 42 43 44 45 41 H 0.000000 42 H 6.295184 0.000000 43 H 10.520293 7.626161 0.000000 44 H 5.998714 4.171583 9.321612 0.000000 45 H 11.698722 9.081440 2.248924 9.946063 0.000000 46 H 8.652269 8.210367 4.807219 7.723238 4.298684 47 H 13.283845 11.016947 4.693117 11.161294 2.446160 48 H 10.713379 10.327732 6.345935 9.245819 4.954611 46 47 48 46 H 0.000000 47 H 4.953615 0.000000 48 H 2.470219 4.303804 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2701733 0.0615346 0.0587239 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 3073.0095360613 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.04D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.48D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-12418.chk" B after Tr= 0.000097 -0.000552 0.000098 Rot= 1.000000 -0.000323 -0.000038 0.000074 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= 42480507. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 560. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2544 2116. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 560. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2844 2646. Error on total polarization charges = 0.02053 SCF Done: E(RB3LYP) = -1795.82344794 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000056298 -0.000015864 0.000100707 2 9 0.000031941 0.000012575 -0.000017113 3 9 0.000164426 0.000021151 0.000031826 4 8 -0.000030397 0.000022900 0.000009238 5 7 0.000130162 -0.000085871 -0.000132916 6 7 0.000086275 0.000008988 -0.000182588 7 7 -0.000028932 -0.000013702 0.000068343 8 7 -0.000122963 0.000057009 0.000051824 9 7 0.000191803 0.000063989 -0.000078253 10 6 -0.000066541 0.000090226 -0.000113375 11 6 0.000015487 -0.000111572 0.000038770 12 6 -0.000070857 -0.000032761 0.000075202 13 6 0.000067032 -0.000010152 0.000196462 14 6 -0.000014437 0.000065775 0.000016055 15 6 -0.000113243 -0.000015357 0.000038748 16 6 -0.000042213 0.000004705 -0.000066085 17 6 -0.000023198 -0.000004965 -0.000035159 18 6 -0.000078351 -0.000029456 0.000041980 19 6 0.000176262 0.000014438 0.000063887 20 6 0.000149130 0.000055313 -0.000016421 21 6 -0.000056576 0.000068499 0.000028742 22 6 0.000041475 0.000033517 -0.000047618 23 6 -0.000326202 -0.000051080 -0.000058817 24 6 0.000005171 0.000026882 0.000021692 25 6 0.000042994 -0.000023498 -0.000014142 26 6 -0.000012976 -0.000059474 0.000118970 27 6 0.000014311 -0.000016739 0.000039665 28 6 0.000189955 0.000045995 0.000020000 29 6 -0.000046742 0.000026723 -0.000160845 30 6 -0.000017120 -0.000006159 0.000053319 31 6 -0.000251793 -0.000092133 0.000104283 32 1 -0.000017313 0.000047534 -0.000058699 33 1 -0.000014423 -0.000012348 -0.000010584 34 1 0.000015327 0.000007987 0.000014844 35 1 0.000007144 -0.000015958 -0.000029409 36 1 0.000018424 -0.000002301 0.000016271 37 1 0.000004334 0.000011168 0.000019837 38 1 0.000000262 -0.000058911 0.000012197 39 1 -0.000041852 -0.000009858 -0.000032695 40 1 -0.000023935 -0.000002283 -0.000006822 41 1 -0.000003660 0.000002301 -0.000017072 42 1 0.000044203 -0.000009186 -0.000025313 43 1 -0.000018815 -0.000020036 0.000011979 44 1 0.000014734 -0.000019438 -0.000001098 45 1 -0.000030360 0.000027467 -0.000078310 46 1 0.000014491 0.000014419 -0.000024547 47 1 -0.000025116 -0.000002845 -0.000015072 48 1 -0.000003628 -0.000007614 0.000028111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326202 RMS 0.000071108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000216544 RMS 0.000036799 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 20 21 22 23 24 25 26 DE= -8.27D-07 DEPred=-6.51D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 4.35D-02 DXMaxT set to 1.53D-01 ITU= 0 0 1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00005 0.00255 0.00294 0.00406 0.00559 Eigenvalues --- 0.00681 0.00885 0.01330 0.01489 0.01517 Eigenvalues --- 0.01584 0.01762 0.01785 0.02010 0.02048 Eigenvalues --- 0.02095 0.02111 0.02131 0.02141 0.02147 Eigenvalues --- 0.02155 0.02164 0.02168 0.02187 0.02194 Eigenvalues --- 0.02228 0.02243 0.02281 0.02284 0.02300 Eigenvalues --- 0.02388 0.02467 0.02471 0.02909 0.03742 Eigenvalues --- 0.04694 0.04759 0.04925 0.05432 0.05500 Eigenvalues --- 0.05602 0.05631 0.05795 0.05927 0.06473 Eigenvalues --- 0.07309 0.07976 0.08987 0.09439 0.12500 Eigenvalues --- 0.14364 0.15037 0.15510 0.15914 0.15992 Eigenvalues --- 0.16001 0.16003 0.16010 0.16017 0.16027 Eigenvalues --- 0.16053 0.16102 0.16278 0.16571 0.17377 Eigenvalues --- 0.18145 0.19280 0.19397 0.21319 0.22007 Eigenvalues --- 0.22445 0.22861 0.23318 0.23780 0.23917 Eigenvalues --- 0.24348 0.24536 0.24758 0.24984 0.25029 Eigenvalues --- 0.25309 0.25572 0.25771 0.26519 0.26751 Eigenvalues --- 0.27221 0.27700 0.28474 0.28862 0.30735 Eigenvalues --- 0.30969 0.31970 0.33452 0.34193 0.34565 Eigenvalues --- 0.34689 0.34885 0.35044 0.35094 0.35337 Eigenvalues --- 0.35616 0.35643 0.35681 0.35742 0.35786 Eigenvalues --- 0.35849 0.36015 0.36195 0.36241 0.36818 Eigenvalues --- 0.37394 0.38133 0.40878 0.41671 0.42244 Eigenvalues --- 0.42728 0.42875 0.44082 0.44958 0.45570 Eigenvalues --- 0.46266 0.46619 0.46979 0.47417 0.47578 Eigenvalues --- 0.47889 0.48433 0.49019 0.50160 0.50404 Eigenvalues --- 0.51837 0.52976 0.54388 0.59834 0.61236 Eigenvalues --- 0.63220 1.00899 1.80815 Eigenvalue 1 is 4.75D-05 Eigenvector: D92 D91 D90 D89 D102 1 -0.51389 -0.50779 -0.48014 -0.47405 -0.06055 D86 D104 D4 D111 D101 1 -0.05575 -0.05455 0.04603 0.04103 -0.02913 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 RFO step: Lambda=-1.73432408D-06. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.78629 0.47636 -1.26149 -0.08992 0.08876 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02438989 RMS(Int)= 0.00027744 Iteration 2 RMS(Cart)= 0.00046394 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33082 0.00009 -0.00042 0.00018 -0.00024 3.33059 R2 3.25384 -0.00003 0.00027 0.00000 0.00027 3.25411 R3 2.57963 -0.00001 -0.00014 0.00002 -0.00011 2.57952 R4 2.56399 -0.00017 0.00036 -0.00023 0.00013 2.56412 R5 2.68096 -0.00004 0.00016 -0.00001 0.00015 2.68111 R6 1.84168 -0.00006 0.00002 -0.00002 0.00000 1.84168 R7 2.57236 -0.00009 0.00012 0.00000 0.00012 2.57248 R8 2.75835 -0.00003 -0.00005 -0.00010 -0.00015 2.75820 R9 2.54240 0.00009 -0.00011 0.00012 0.00001 2.54241 R10 2.45096 0.00014 0.00002 0.00003 0.00004 2.45100 R11 2.61359 0.00004 -0.00028 0.00012 -0.00016 2.61342 R12 2.50195 0.00000 0.00009 -0.00000 0.00009 2.50204 R13 2.50569 0.00002 -0.00005 -0.00002 -0.00007 2.50562 R14 2.56602 0.00007 -0.00021 0.00005 -0.00016 2.56586 R15 2.18608 0.00022 -0.00011 0.00006 -0.00005 2.18603 R16 2.97135 0.00003 -0.00041 0.00040 -0.00001 2.97134 R17 2.93625 -0.00001 -0.00007 0.00009 0.00002 2.93628 R18 2.91801 -0.00014 0.00009 0.00013 0.00023 2.91823 R19 2.90875 -0.00005 0.00002 0.00007 0.00009 2.90884 R20 2.85790 -0.00000 0.00002 0.00006 0.00008 2.85798 R21 2.06238 -0.00005 0.00016 -0.00013 0.00002 2.06241 R22 2.06028 -0.00002 0.00003 -0.00003 0.00000 2.06029 R23 2.05536 0.00000 0.00005 -0.00006 -0.00001 2.05535 R24 2.63753 -0.00011 0.00018 -0.00002 0.00016 2.63769 R25 2.64381 0.00006 -0.00023 0.00012 -0.00011 2.64370 R26 2.05813 0.00002 -0.00002 0.00001 -0.00002 2.05811 R27 2.06250 -0.00002 0.00003 -0.00007 -0.00003 2.06247 R28 2.06347 -0.00000 -0.00000 -0.00004 -0.00004 2.06343 R29 2.61756 -0.00007 0.00005 -0.00012 -0.00007 2.61749 R30 2.63258 -0.00007 0.00018 -0.00009 0.00008 2.63266 R31 2.04329 -0.00001 0.00003 -0.00003 -0.00001 2.04329 R32 2.59442 -0.00003 0.00007 -0.00004 0.00004 2.59446 R33 2.78566 0.00002 -0.00018 0.00027 0.00008 2.78575 R34 2.61657 0.00008 -0.00005 0.00014 0.00009 2.61666 R35 2.04414 0.00001 -0.00003 0.00003 -0.00000 2.04414 R36 2.61472 0.00008 -0.00023 0.00008 -0.00015 2.61457 R37 2.04508 0.00002 -0.00005 0.00005 0.00000 2.04509 R38 2.03897 -0.00004 0.00005 -0.00005 -0.00000 2.03896 R39 2.03730 -0.00000 0.00009 -0.00003 0.00006 2.03736 R40 2.65612 0.00005 -0.00030 0.00020 -0.00010 2.65602 R41 2.65433 0.00002 -0.00020 0.00024 0.00004 2.65437 R42 2.03955 -0.00001 0.00001 -0.00001 -0.00000 2.03955 R43 2.61818 0.00008 0.00000 -0.00004 -0.00004 2.61814 R44 2.04604 -0.00008 0.00007 -0.00008 -0.00001 2.04602 R45 2.62155 -0.00002 0.00007 -0.00011 -0.00005 2.62150 R46 2.04358 0.00000 0.00008 -0.00009 -0.00002 2.04356 R47 2.65393 0.00001 -0.00009 0.00011 0.00002 2.65396 R48 2.04616 -0.00003 0.00006 -0.00001 0.00005 2.04621 R49 2.65050 0.00006 -0.00004 0.00004 0.00000 2.65050 R50 2.04640 -0.00003 0.00001 0.00003 0.00004 2.04644 R51 2.69896 -0.00007 0.00017 -0.00014 0.00003 2.69899 A1 1.55886 -0.00001 0.00011 -0.00004 0.00007 1.55893 A2 1.88941 -0.00002 -0.00021 0.00012 -0.00009 1.88932 A3 2.10527 0.00004 -0.00006 0.00001 -0.00005 2.10522 A4 1.90574 -0.00003 0.00003 -0.00002 0.00002 1.90576 A5 2.27217 -0.00001 0.00003 0.00000 0.00003 2.27220 A6 1.96615 -0.00008 -0.00013 0.00006 -0.00007 1.96609 A7 1.79767 0.00003 -0.00023 0.00009 -0.00014 1.79754 A8 1.79877 -0.00009 -0.00011 0.00013 0.00002 1.79879 A9 1.87099 0.00000 -0.00029 0.00015 -0.00013 1.87086 A10 1.90224 0.00003 -0.00016 0.00011 -0.00005 1.90219 A11 1.92531 -0.00001 -0.00002 0.00011 0.00009 1.92540 A12 1.92204 -0.00001 -0.00000 -0.00014 -0.00014 1.92190 A13 1.90834 0.00000 0.00018 -0.00010 0.00007 1.90841 A14 1.93391 -0.00002 0.00028 -0.00012 0.00016 1.93406 A15 1.94938 0.00003 -0.00013 0.00019 0.00006 1.94944 A16 1.98234 0.00002 -0.00031 0.00019 -0.00012 1.98223 A17 1.85389 -0.00004 0.00027 -0.00028 -0.00002 1.85387 A18 1.92238 -0.00004 -0.00005 -0.00005 -0.00011 1.92228 A19 1.88816 0.00001 0.00019 -0.00003 0.00017 1.88833 A20 1.86196 0.00003 0.00008 -0.00005 0.00003 1.86199 A21 1.96139 -0.00006 0.00018 -0.00004 0.00014 1.96153 A22 1.88642 0.00003 0.00004 0.00003 0.00008 1.88650 A23 1.87168 0.00001 -0.00010 -0.00004 -0.00014 1.87153 A24 1.89681 -0.00000 -0.00012 -0.00003 -0.00015 1.89666 A25 1.94442 0.00003 -0.00006 0.00008 0.00002 1.94444 A26 1.90153 -0.00001 0.00006 -0.00000 0.00006 1.90159 A27 2.15142 -0.00000 -0.00023 0.00005 -0.00018 2.15124 A28 2.10906 -0.00001 0.00007 -0.00000 0.00007 2.10913 A29 2.02267 0.00001 0.00016 -0.00005 0.00011 2.02279 A30 1.93328 0.00005 -0.00023 0.00015 -0.00009 1.93319 A31 1.93254 -0.00001 -0.00006 0.00004 -0.00002 1.93252 A32 1.91431 -0.00004 0.00018 -0.00019 -0.00001 1.91430 A33 1.89933 -0.00001 -0.00001 0.00005 0.00004 1.89937 A34 1.89527 -0.00000 0.00004 0.00002 0.00006 1.89533 A35 1.88814 0.00001 0.00008 -0.00007 0.00002 1.88816 A36 1.97690 0.00001 0.00010 -0.00005 0.00005 1.97694 A37 2.10063 0.00005 0.00021 0.00005 0.00025 2.10088 A38 2.20505 -0.00006 -0.00026 -0.00003 -0.00029 2.20476 A39 2.08520 -0.00006 0.00000 0.00000 0.00001 2.08520 A40 2.03251 0.00004 0.00014 -0.00004 0.00011 2.03262 A41 2.16548 0.00002 -0.00015 0.00003 -0.00011 2.16537 A42 2.13594 0.00000 -0.00006 0.00003 -0.00003 2.13592 A43 2.06376 0.00005 -0.00020 0.00001 -0.00019 2.06357 A44 2.08345 -0.00006 0.00025 -0.00004 0.00021 2.08366 A45 1.99583 0.00006 0.00028 -0.00009 0.00020 1.99602 A46 2.08228 0.00003 0.00006 0.00012 0.00017 2.08245 A47 2.20506 -0.00009 -0.00035 -0.00003 -0.00039 2.20467 A48 2.04273 0.00003 -0.00010 0.00005 -0.00005 2.04268 A49 2.11295 0.00001 0.00008 0.00005 0.00012 2.11308 A50 2.12751 -0.00004 0.00002 -0.00010 -0.00008 2.12743 A51 2.06396 0.00000 -0.00011 0.00003 -0.00008 2.06387 A52 2.11888 -0.00000 0.00005 0.00005 0.00009 2.11898 A53 2.10034 0.00000 0.00006 -0.00007 -0.00001 2.10034 A54 1.92595 0.00005 0.00009 -0.00008 0.00000 1.92596 A55 2.14749 -0.00006 0.00016 -0.00005 0.00011 2.14760 A56 2.20973 0.00001 -0.00025 0.00014 -0.00011 2.20961 A57 1.92697 0.00003 -0.00036 0.00011 -0.00025 1.92672 A58 2.10173 -0.00004 0.00043 -0.00010 0.00032 2.10206 A59 2.25444 0.00001 -0.00009 -0.00002 -0.00011 2.25433 A60 2.06545 0.00004 -0.00020 0.00007 -0.00013 2.06532 A61 2.08215 0.00003 -0.00006 0.00003 -0.00003 2.08212 A62 2.13559 -0.00006 0.00026 -0.00010 0.00016 2.13575 A63 2.12192 -0.00002 -0.00051 0.00009 -0.00042 2.12150 A64 2.09402 -0.00001 0.00033 -0.00008 0.00025 2.09426 A65 2.06725 0.00002 0.00018 -0.00001 0.00017 2.06742 A66 1.99662 0.00004 0.00022 -0.00012 0.00010 1.99672 A67 2.12716 -0.00004 -0.00005 -0.00004 -0.00009 2.12707 A68 2.15940 0.00000 -0.00017 0.00016 -0.00001 2.15939 A69 2.11256 -0.00001 -0.00001 -0.00003 -0.00004 2.11252 A70 2.10209 -0.00003 -0.00064 0.00027 -0.00038 2.10171 A71 2.06853 0.00004 0.00065 -0.00024 0.00041 2.06894 A72 2.11197 0.00002 -0.00023 0.00007 -0.00016 2.11181 A73 2.07853 0.00002 0.00013 0.00003 0.00016 2.07869 A74 2.09268 -0.00004 0.00010 -0.00010 0.00000 2.09268 A75 2.09322 -0.00007 0.00004 -0.00011 -0.00007 2.09315 A76 2.09686 0.00003 0.00014 -0.00002 0.00012 2.09698 A77 2.09310 0.00004 -0.00018 0.00012 -0.00005 2.09305 A78 2.09349 -0.00005 0.00020 -0.00017 0.00003 2.09352 A79 2.09695 0.00002 -0.00015 0.00006 -0.00008 2.09687 A80 2.09274 0.00003 -0.00005 0.00010 0.00005 2.09280 A81 2.08786 0.00009 -0.00018 0.00024 0.00007 2.08793 A82 2.09694 -0.00005 0.00005 -0.00013 -0.00008 2.09686 A83 2.09839 -0.00004 0.00012 -0.00011 0.00001 2.09840 A84 3.14127 -0.00001 0.00005 -0.00001 0.00005 3.14132 A85 3.14173 -0.00001 0.00046 -0.00017 0.00029 3.14203 D1 0.00969 0.00001 -0.00028 0.00049 0.00021 0.00990 D2 3.11601 0.00000 0.00098 -0.00049 0.00049 3.11650 D3 -0.00441 -0.00000 0.00062 -0.00033 0.00029 -0.00413 D4 -3.13725 0.00000 0.00387 0.00005 0.00392 -3.13333 D5 -2.77276 -0.00000 -0.00046 -0.00005 -0.00051 -2.77326 D6 -0.69280 0.00000 -0.00071 -0.00007 -0.00078 -0.69359 D7 1.43414 -0.00001 -0.00049 -0.00008 -0.00057 1.43357 D8 -3.14142 -0.00001 -0.00023 -0.00002 -0.00025 3.14152 D9 -0.00308 -0.00001 0.00041 -0.00038 0.00004 -0.00305 D10 -1.00845 0.00001 -0.00012 -0.00041 -0.00054 -1.00899 D11 1.08457 -0.00001 -0.00014 -0.00045 -0.00059 1.08398 D12 3.13225 -0.00000 -0.00009 -0.00046 -0.00056 3.13169 D13 2.13717 0.00001 -0.00091 0.00003 -0.00089 2.13628 D14 -2.05299 -0.00001 -0.00093 -0.00001 -0.00094 -2.05393 D15 -0.00532 -0.00000 -0.00088 -0.00002 -0.00091 -0.00622 D16 -0.00064 0.00001 -0.00073 0.00064 -0.00008 -0.00072 D17 -3.13721 0.00001 -0.00011 0.00032 0.00021 -3.13701 D18 3.13729 0.00002 -0.00001 0.00024 0.00023 3.13752 D19 0.00071 0.00001 0.00061 -0.00008 0.00053 0.00123 D20 -0.01213 -0.00001 -0.00015 -0.00050 -0.00065 -0.01278 D21 -3.11595 -0.00001 -0.00151 0.00055 -0.00096 -3.11691 D22 0.00879 0.00001 0.00066 0.00024 0.00090 0.00969 D23 -3.13904 0.00001 -0.00209 0.00032 -0.00177 -3.14082 D24 0.00591 -0.00000 0.00002 -0.00000 0.00002 0.00593 D25 -3.13903 0.00000 -0.00036 0.00034 -0.00003 -3.13906 D26 0.00396 -0.00001 0.00069 -0.00060 0.00009 0.00406 D27 3.14032 -0.00001 0.00005 -0.00026 -0.00021 3.14011 D28 -0.00632 0.00001 -0.00044 0.00037 -0.00007 -0.00639 D29 3.13870 0.00000 -0.00005 0.00003 -0.00002 3.13868 D30 -0.91721 0.00001 -0.00130 0.00013 -0.00116 -0.91838 D31 1.26988 -0.00001 -0.00172 0.00037 -0.00135 1.26853 D32 -2.97219 0.00001 -0.00162 0.00024 -0.00139 -2.97357 D33 -2.98437 -0.00002 -0.00093 -0.00001 -0.00095 -2.98532 D34 -0.79728 -0.00004 -0.00136 0.00023 -0.00113 -0.79841 D35 1.24384 -0.00002 -0.00126 0.00009 -0.00117 1.24267 D36 1.16999 0.00001 -0.00139 0.00030 -0.00110 1.16889 D37 -2.92610 -0.00001 -0.00182 0.00053 -0.00129 -2.92739 D38 -0.88498 0.00001 -0.00172 0.00040 -0.00132 -0.88630 D39 1.14303 -0.00000 0.00027 0.00050 0.00078 1.14381 D40 -0.94395 0.00000 0.00019 0.00051 0.00070 -0.94325 D41 -3.03920 -0.00000 0.00023 0.00048 0.00071 -3.03849 D42 -3.09229 0.00001 -0.00017 0.00067 0.00050 -3.09179 D43 1.10391 0.00002 -0.00025 0.00068 0.00042 1.10433 D44 -0.99134 0.00001 -0.00021 0.00065 0.00043 -0.99090 D45 -0.97870 -0.00000 0.00023 0.00037 0.00060 -0.97809 D46 -3.06568 0.00000 0.00015 0.00037 0.00052 -3.06516 D47 1.12226 -0.00000 0.00019 0.00035 0.00053 1.12279 D48 -3.10291 -0.00001 -0.00037 0.00012 -0.00025 -3.10315 D49 0.04841 -0.00000 -0.00021 -0.00010 -0.00032 0.04809 D50 1.12688 -0.00001 -0.00011 -0.00007 -0.00018 1.12670 D51 -2.00499 -0.00001 0.00004 -0.00029 -0.00025 -2.00524 D52 -0.99479 0.00002 -0.00040 0.00025 -0.00015 -0.99494 D53 2.15652 0.00002 -0.00025 0.00003 -0.00022 2.15630 D54 1.12978 0.00002 -0.00028 0.00016 -0.00012 1.12966 D55 -0.97906 -0.00000 -0.00007 -0.00003 -0.00010 -0.97916 D56 -3.06158 0.00001 -0.00026 0.00015 -0.00010 -3.06169 D57 -1.09013 0.00001 0.00027 -0.00020 0.00007 -1.09006 D58 3.08422 -0.00001 0.00048 -0.00039 0.00009 3.08431 D59 1.00170 0.00001 0.00029 -0.00021 0.00009 1.00178 D60 -3.11912 -0.00001 0.00009 -0.00010 -0.00001 -3.11913 D61 1.05522 -0.00003 0.00029 -0.00028 0.00001 1.05524 D62 -1.02730 -0.00001 0.00011 -0.00010 0.00001 -1.02729 D63 1.92283 -0.00002 -0.00256 0.00044 -0.00212 1.92071 D64 -1.25899 -0.00003 -0.00111 -0.00068 -0.00179 -1.26078 D65 -2.15892 -0.00000 -0.00302 0.00080 -0.00222 -2.16114 D66 0.94245 -0.00001 -0.00157 -0.00032 -0.00189 0.94056 D67 -0.11358 0.00000 -0.00277 0.00071 -0.00206 -0.11563 D68 2.98779 -0.00001 -0.00132 -0.00041 -0.00173 2.98606 D69 0.00681 0.00000 0.00000 0.00000 0.00000 0.00682 D70 -3.13550 0.00000 0.00007 0.00001 0.00008 -3.13542 D71 3.13913 -0.00000 -0.00015 0.00022 0.00007 3.13920 D72 -0.00319 0.00000 -0.00007 0.00022 0.00015 -0.00303 D73 3.13539 -0.00000 -0.00005 0.00001 -0.00003 3.13536 D74 0.00282 0.00000 -0.00009 0.00001 -0.00008 0.00274 D75 0.00283 0.00000 0.00010 -0.00019 -0.00010 0.00274 D76 -3.12974 0.00001 0.00006 -0.00020 -0.00015 -3.12989 D77 -3.14073 -0.00000 0.00006 -0.00010 -0.00003 -3.14077 D78 0.00137 0.00000 0.00003 -0.00004 -0.00002 0.00135 D79 0.00156 -0.00000 -0.00001 -0.00011 -0.00011 0.00145 D80 -3.13952 -0.00000 -0.00005 -0.00005 -0.00010 -3.13962 D81 -0.00096 -0.00001 -0.00004 0.00005 0.00001 -0.00094 D82 -3.14047 0.00000 -0.00011 0.00011 -0.00000 -3.14047 D83 3.13152 -0.00001 -0.00000 0.00006 0.00006 3.13158 D84 -0.00799 -0.00000 -0.00007 0.00012 0.00004 -0.00795 D85 -0.00124 -0.00000 -0.00085 0.00014 -0.00071 -0.00196 D86 3.13062 -0.00001 -0.00447 -0.00029 -0.00476 3.12586 D87 -3.13608 0.00000 0.00212 0.00005 0.00217 -3.13391 D88 -0.00422 -0.00001 -0.00149 -0.00038 -0.00187 -0.00609 D89 3.09893 -0.00000 -0.03887 -0.00017 -0.03905 3.05988 D90 -0.04285 -0.00001 -0.03960 -0.00007 -0.03968 -0.08252 D91 -0.04972 -0.00000 -0.04198 -0.00008 -0.04206 -0.09178 D92 3.09169 -0.00001 -0.04271 0.00002 -0.04269 3.04900 D93 -3.14128 -0.00000 0.00003 -0.00006 -0.00003 -3.14131 D94 0.00056 0.00000 0.00007 -0.00005 0.00002 0.00058 D95 -0.00021 -0.00001 0.00007 -0.00012 -0.00004 -0.00025 D96 -3.14155 0.00000 0.00011 -0.00011 0.00000 -3.14154 D97 3.14101 0.00001 -0.00001 0.00009 0.00008 3.14108 D98 -0.00084 0.00000 -0.00005 0.00008 0.00003 -0.00081 D99 -0.00264 0.00000 0.00006 0.00003 0.00009 -0.00255 D100 3.13869 -0.00000 0.00002 0.00002 0.00004 3.13874 D101 3.13830 -0.00000 -0.00254 0.00004 -0.00250 3.13580 D102 -0.00545 -0.00001 -0.00535 0.00010 -0.00525 -0.01070 D103 -0.00311 0.00000 -0.00182 -0.00006 -0.00188 -0.00499 D104 3.13633 -0.00001 -0.00463 -0.00001 -0.00463 3.13169 D105 -3.13835 0.00001 0.00246 -0.00007 0.00238 -3.13597 D106 0.00212 0.00001 0.00166 0.00003 0.00169 0.00381 D107 0.00306 0.00000 0.00175 0.00003 0.00178 0.00484 D108 -3.13965 0.00000 0.00095 0.00013 0.00108 -3.13857 D109 0.00127 -0.00000 0.00070 0.00004 0.00075 0.00202 D110 3.14137 -0.00000 -0.00056 0.00002 -0.00055 3.14082 D111 -3.13821 0.00001 0.00346 -0.00001 0.00345 -3.13476 D112 0.00189 0.00001 0.00219 -0.00003 0.00216 0.00405 D113 -0.00118 0.00000 -0.00056 0.00002 -0.00054 -0.00172 D114 3.14045 -0.00000 -0.00110 0.00013 -0.00097 3.13949 D115 3.14154 -0.00000 0.00024 -0.00008 0.00016 -3.14148 D116 -0.00001 -0.00000 -0.00029 0.00003 -0.00026 -0.00028 D117 0.00068 0.00000 0.00052 0.00000 0.00053 0.00121 D118 3.14089 0.00001 0.00014 -0.00003 0.00011 3.14099 D119 -3.13942 0.00000 0.00179 0.00003 0.00182 -3.13761 D120 0.00078 0.00000 0.00140 -0.00001 0.00140 0.00218 D121 -0.00073 -0.00000 -0.00059 -0.00004 -0.00063 -0.00136 D122 -3.14093 -0.00000 -0.00021 0.00000 -0.00021 -3.14114 D123 3.14083 0.00000 -0.00006 -0.00015 -0.00020 3.14062 D124 0.00062 -0.00000 0.00033 -0.00011 0.00022 0.00084 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.164666 0.001800 NO RMS Displacement 0.024446 0.001200 NO Predicted change in Energy=-9.065645D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749909 -1.742755 2.527318 2 9 0 -3.577628 -1.169192 1.737944 3 9 0 -7.063781 -1.177289 -1.402454 4 8 0 -0.922559 0.321674 -1.300656 5 7 0 -2.141139 2.071389 0.745530 6 7 0 1.560658 -1.009824 0.203465 7 7 0 -1.829521 2.816712 -0.350150 8 7 0 -3.455061 3.824330 0.843368 9 7 0 8.725482 0.887060 -1.617114 10 6 0 -1.589255 -0.197141 -0.160792 11 6 0 -0.888079 -1.554827 0.209845 12 6 0 -1.449069 0.813971 1.010672 13 6 0 -3.076316 -0.460736 -0.483142 14 6 0 -0.810156 -2.503759 -0.999651 15 6 0 0.483098 -1.379649 0.823419 16 6 0 -3.992212 -0.930780 0.459442 17 6 0 -3.580454 -0.244845 -1.770152 18 6 0 2.666240 -0.972139 1.033439 19 6 0 -5.327300 -1.179549 0.187041 20 6 0 -4.914079 -0.478966 -2.097989 21 6 0 -3.112012 2.691335 1.440607 22 6 0 2.412767 -1.340434 2.331532 23 6 0 -5.760496 -0.942683 -1.106621 24 6 0 3.971412 -0.569006 0.479238 25 6 0 -2.647097 3.853086 -0.247491 26 6 0 5.104009 -0.420613 1.298167 27 6 0 4.104317 -0.324375 -0.897528 28 6 0 6.327202 -0.047811 0.764955 29 6 0 5.324118 0.049554 -1.442228 30 6 0 6.447229 0.190204 -0.613927 31 6 0 7.705848 0.575443 -1.168318 32 1 0 -1.514353 -2.023536 0.970898 33 1 0 -0.391342 1.034068 1.157062 34 1 0 -1.857049 0.410243 1.934539 35 1 0 -0.174099 -2.085261 -1.778396 36 1 0 -1.803554 -2.682828 -1.414710 37 1 0 -0.393080 -3.463497 -0.687816 38 1 0 -1.095825 1.279659 -1.345848 39 1 0 -2.900762 0.108808 -2.533089 40 1 0 -5.995838 -1.542215 0.956214 41 1 0 -5.287185 -0.307518 -3.099279 42 1 0 -3.525801 2.295141 2.354934 43 1 0 3.093137 -1.409058 3.165046 44 1 0 -2.654707 4.647510 -0.978027 45 1 0 5.035415 -0.592214 2.364988 46 1 0 3.238914 -0.432689 -1.536890 47 1 0 7.190312 0.062975 1.409347 48 1 0 5.411348 0.232844 -2.505964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436177 0.000000 3 F 8.764508 4.692060 0.000000 4 O 4.659657 4.301763 6.322330 0.000000 5 N 5.106918 3.680999 6.276953 2.955219 0.000000 6 N 2.568033 5.364887 8.774279 3.194000 4.846753 7 N 5.976790 4.827364 6.667597 2.819797 1.361297 8 N 7.177039 5.074501 6.563746 4.824832 2.192890 9 N 9.364935 12.917086 15.925088 9.669772 11.183388 10 C 3.884140 2.916113 5.698496 1.418782 2.504441 11 C 2.844116 3.117287 6.393852 2.409162 3.873830 12 C 3.697643 2.998771 6.427541 2.421117 1.459576 13 C 5.034525 2.384628 4.154330 2.432933 2.965779 14 C 3.930959 4.115143 6.405435 2.843644 5.074362 15 C 1.762471 4.167751 7.870886 3.063016 4.336168 16 C 5.236709 1.365023 3.600273 3.753579 3.538549 17 C 6.282040 3.627832 3.624669 2.757857 3.710151 18 C 2.549087 6.286576 10.032396 4.472296 5.697091 19 C 6.536556 2.338110 2.354117 4.885556 4.586079 20 C 7.421010 4.120303 2.364877 4.148373 4.720075 21 C 5.979676 3.899856 6.218177 4.233619 1.345385 22 C 1.722001 6.022167 10.186963 5.203825 5.907114 23 C 7.498733 3.592738 1.356875 5.004186 5.061110 24 C 3.993794 7.676755 11.210988 5.283208 6.663773 25 C 7.110038 5.480066 6.793063 4.068668 2.101554 26 C 4.713497 8.724941 12.486833 6.604876 7.681644 27 C 4.999343 8.165275 11.211995 5.084228 6.888037 28 C 6.089742 10.015481 13.612193 7.547338 8.729501 29 C 6.316095 9.530998 12.448565 6.254204 8.037672 30 C 6.786988 10.386386 13.602911 7.402881 8.896463 31 C 8.210776 11.781636 14.875108 8.633152 10.142181 32 H 2.761913 2.361222 6.094677 3.318160 4.148742 33 H 3.300121 3.917167 7.480819 2.613441 2.075375 34 H 3.432640 2.343856 6.384813 3.368621 2.062487 35 H 4.417043 4.978739 6.959415 2.565495 5.245683 36 H 4.789937 3.921436 5.471452 3.133081 5.232894 37 H 3.821579 4.614054 7.087715 3.870845 5.978725 38 H 5.248155 4.654675 6.454168 0.974576 2.468478 39 H 6.508717 4.509230 4.501456 2.340404 3.895907 40 H 6.929191 2.568655 2.614763 5.857108 5.287837 41 H 8.376456 5.202288 2.606148 4.762446 5.508118 42 H 5.883538 3.519228 6.220372 4.902528 2.134838 43 H 2.451278 6.825925 11.139064 6.250099 6.735370 44 H 8.044522 6.485547 7.317674 4.670898 3.141784 45 H 4.440231 8.655091 12.685680 7.054757 7.824343 46 H 4.942590 7.598172 10.330441 4.235885 6.358051 47 H 6.781541 10.843189 14.581620 8.557436 9.568195 48 H 7.139042 10.038832 12.602978 6.448180 8.425706 6 7 8 9 10 6 N 0.000000 7 N 5.142197 0.000000 8 N 6.995425 2.254365 0.000000 9 N 7.631996 10.804482 12.768992 0.000000 10 C 3.273391 3.029339 4.545525 10.473307 0.000000 11 C 2.508662 4.506691 5.993837 10.085690 1.572365 12 C 3.610578 2.451031 3.621361 10.508667 1.553810 13 C 4.719583 3.509109 4.501652 11.932514 1.544262 14 C 3.049605 5.456039 7.101898 10.139393 2.575105 15 C 1.297016 4.933043 6.526170 8.889942 2.581016 16 C 5.559329 4.401859 4.800729 13.013698 2.587879 17 C 5.559801 3.802012 4.837809 12.358830 2.560701 18 C 1.382963 6.039998 7.778983 6.869969 4.487320 19 C 6.890069 5.337896 5.382829 14.318049 3.880605 20 C 6.892077 4.840550 5.412825 13.716227 3.858318 21 C 6.087935 2.206199 1.325917 12.358452 3.636834 22 C 2.316044 6.516923 7.957438 7.771995 4.851286 23 C 7.437750 5.491617 5.642863 14.610000 4.341622 24 C 2.466192 6.767702 8.636347 5.395925 5.609718 25 C 6.446431 1.324025 1.357794 11.832528 4.186990 26 C 3.755113 7.827583 9.564730 4.829486 6.854070 27 C 2.855211 6.736207 8.796970 4.831205 5.742450 28 C 4.894965 8.716713 10.521041 3.507133 7.971800 29 C 4.241959 7.747539 9.825827 3.507317 7.035458 30 C 5.097722 8.687503 10.648283 2.585039 8.058563 31 C 6.492936 9.829341 11.796951 1.156796 9.381414 32 H 3.327501 5.027175 6.162803 10.955528 2.149895 33 H 2.982809 2.741872 4.155760 9.530695 2.165088 34 H 4.085821 3.318381 3.924320 11.172804 2.197963 35 H 2.844946 5.367462 7.249940 9.384202 2.860823 36 H 4.090888 5.601687 7.083043 11.119607 2.792289 37 H 3.260673 6.451233 8.051874 10.145891 3.518191 38 H 3.833929 1.972880 4.102927 9.832893 1.956724 39 H 5.352040 3.639439 5.051021 11.688209 2.727902 40 H 7.612537 6.169686 5.938694 15.140695 4.740771 41 H 7.635072 5.410542 5.997776 14.141381 4.724572 42 H 6.436124 3.235256 2.151338 12.955840 4.036156 43 H 3.358398 7.378773 8.698128 7.737217 5.869815 44 H 7.153367 2.104040 2.153061 12.002421 5.027296 45 H 4.113455 8.131426 9.690685 5.626898 7.100837 46 H 2.485651 6.136447 8.282339 5.643634 5.025966 47 H 5.856453 9.593554 11.304516 3.492182 8.922655 48 H 4.869603 7.984616 10.135581 3.493070 7.395482 11 12 13 14 15 11 C 0.000000 12 C 2.562662 0.000000 13 C 2.542765 2.550351 0.000000 14 C 1.539294 3.931531 3.094545 0.000000 15 C 1.512377 2.929215 3.901402 2.501942 0.000000 16 C 3.176063 3.132983 1.395805 3.837798 4.512467 17 C 3.589614 3.660174 1.398984 3.656627 4.952458 18 C 3.694727 4.486254 5.961418 4.308670 2.230758 19 C 4.455114 4.437698 2.456169 4.854520 5.848568 20 C 4.763639 4.831330 2.446515 4.706200 6.202852 21 C 4.948793 2.544548 3.692917 6.184045 5.466137 22 C 3.929771 4.615182 6.231075 4.778842 2.449401 23 C 5.084117 5.114407 2.797466 5.191750 6.549691 24 C 4.965789 5.619311 7.113956 5.365983 3.597768 25 C 5.705158 3.500638 4.341523 6.659548 6.190839 26 C 6.194836 6.674554 8.372120 6.678084 4.743200 27 C 5.259687 5.981401 7.193873 5.377006 4.145901 28 C 7.391855 7.827735 9.494968 7.751606 5.994227 29 C 6.625313 7.244109 8.470392 6.659174 5.532744 30 C 7.584885 8.085786 9.546661 7.750862 6.332556 31 C 8.960634 9.413682 10.853488 9.057166 7.743224 32 H 1.091379 2.838536 2.645053 2.146991 2.103842 33 H 2.801133 1.090256 3.483359 4.164497 2.588821 34 H 2.788364 1.087646 2.844363 4.265779 3.148744 35 H 2.178125 4.220189 3.569262 1.089106 2.774750 36 H 2.179372 4.270333 2.724965 1.091412 3.454892 37 H 2.166527 4.721939 4.032149 1.091920 2.719181 38 H 3.240008 2.427928 2.774091 3.809949 3.777650 39 H 3.787118 3.893958 2.134826 3.680703 4.993211 40 H 5.162018 5.121297 3.430008 5.625058 6.482336 41 H 5.644309 5.734158 3.428643 5.410703 7.059263 42 H 5.136267 2.883352 3.981403 6.454255 5.649858 43 H 4.960296 5.496801 7.229851 5.811950 3.506620 44 H 6.557515 4.483805 5.149451 7.385356 7.029771 45 H 6.376444 6.772005 8.598216 7.010385 4.870326 46 H 4.619778 5.479180 6.402601 4.579620 3.749975 47 H 8.325652 8.681120 10.452724 8.740645 6.885578 48 H 7.089017 7.731090 8.752902 6.961687 6.162189 16 17 18 19 20 16 C 0.000000 17 C 2.368785 0.000000 18 C 6.683274 6.885511 0.000000 19 C 1.385117 2.784915 8.040901 0.000000 20 C 2.755800 1.393143 8.216465 2.425476 0.000000 21 C 3.854498 4.376021 6.853833 4.632782 5.081330 22 C 6.685528 7.344577 1.372929 8.033266 8.604967 23 C 2.362102 2.383241 8.694285 1.384675 1.383570 24 C 7.971861 7.886413 1.474154 9.323314 9.252144 25 C 5.019408 4.470200 7.290757 5.718367 5.227832 26 C 9.149041 9.212240 2.513360 10.517737 10.578249 27 C 8.231821 7.734566 2.493251 9.532210 9.099257 28 C 10.361625 10.228746 3.785381 11.723576 11.608133 29 C 9.558839 8.915470 3.773209 10.845180 10.272782 30 C 10.554177 10.103492 4.284943 11.880964 11.477349 31 C 11.906423 11.332064 5.713178 13.220437 12.697977 32 H 2.755991 3.865989 4.311230 3.983128 4.833415 33 H 4.160957 4.513826 3.659093 5.495882 5.774061 34 H 2.921160 4.138116 4.814883 4.198075 5.137841 35 H 4.573700 3.871751 4.148853 5.589162 5.014951 36 H 3.372290 3.037676 5.375775 4.152378 3.872886 37 H 4.548033 4.657309 4.304535 5.507115 5.597807 38 H 4.066223 2.945764 4.988460 5.128629 4.270543 39 H 3.350709 1.081260 6.699260 3.866143 2.142017 40 H 2.152941 3.866565 8.681160 1.081710 3.410111 41 H 3.837957 2.164126 8.987661 3.400287 1.082213 42 H 3.770543 4.844672 7.124804 4.474218 5.426924 43 H 7.599421 8.381431 2.217405 8.934480 9.627051 44 H 5.913760 5.041786 7.996182 6.515732 5.713128 45 H 9.232755 9.563119 2.744149 10.605389 10.905202 46 H 7.518152 6.825941 2.688039 8.769821 8.172409 47 H 11.266707 11.234472 4.656178 12.638374 12.613936 48 H 9.928473 9.034495 4.638424 11.160900 10.357971 21 22 23 24 25 21 C 0.000000 22 C 6.897253 0.000000 23 C 5.168068 8.875884 0.000000 24 C 7.856778 2.540761 9.867351 0.000000 25 C 2.101306 7.695858 5.781934 7.992978 0.000000 26 C 8.786781 3.026004 11.139704 1.405503 8.985166 27 C 8.163137 3.784250 9.886383 1.404633 7.965885 28 C 9.851812 4.409971 12.264421 2.429614 9.837687 29 C 9.298282 4.964806 11.133995 2.429910 8.912605 30 C 10.092367 5.224507 12.270074 2.810886 9.811103 31 C 11.327383 6.628442 13.551787 4.239129 10.898364 32 H 5.000315 4.211914 4.849129 5.696578 6.107558 33 H 3.198277 3.857547 6.153016 4.697118 3.874024 34 H 2.649959 4.631825 5.129909 6.086689 4.151939 35 H 6.466003 4.913059 5.741480 4.957944 6.612364 36 H 6.224671 5.797734 4.333637 6.434712 6.692693 37 H 7.057247 4.636447 5.944665 5.365528 7.668564 38 H 3.717819 5.718237 5.172541 5.694330 3.199275 39 H 4.743873 7.348362 3.364301 7.533945 4.394078 40 H 5.145292 8.522726 2.161044 10.026002 6.463145 41 H 5.859613 9.478918 2.144329 9.929541 5.693276 42 H 1.078974 6.963084 5.240203 8.241952 3.157836 43 H 7.634840 1.078127 9.841313 2.947985 8.502109 44 H 3.144128 8.513985 6.396306 8.558102 1.079283 45 H 8.832709 2.727496 11.345774 2.165339 9.252390 46 H 7.678494 4.058474 9.024112 2.149397 7.394291 47 H 10.632363 5.064081 13.231208 3.409665 10.671676 48 H 9.709133 5.904918 11.320341 3.409957 9.118409 26 27 28 29 30 26 C 0.000000 27 C 2.414481 0.000000 28 C 1.385460 2.789544 0.000000 29 C 2.789134 1.387240 2.426379 0.000000 30 C 2.415252 2.415462 1.404413 1.402584 0.000000 31 C 3.720920 3.722099 2.454925 2.454429 1.428244 32 H 6.817564 6.160164 8.089245 7.542252 8.414220 33 H 5.686378 5.126174 6.816381 6.355475 7.114391 34 H 7.039291 6.640645 8.280079 7.943665 8.689311 35 H 6.332038 4.709724 7.272328 5.907694 7.097585 36 H 7.758334 6.382220 8.820627 7.633504 8.773312 37 H 6.589481 5.488593 7.677216 6.752557 7.755309 38 H 6.951236 5.460348 7.830645 6.537440 7.656389 39 H 8.890172 7.206514 9.800865 8.297117 9.543309 40 H 11.161609 10.340824 12.414795 11.680226 12.660827 41 H 11.283937 9.646156 12.243110 10.745840 12.005048 42 H 9.108550 8.698223 10.251787 9.888487 10.616319 43 H 2.916482 4.324758 4.251189 5.322762 5.299831 44 H 9.542777 8.391098 10.283906 9.220539 10.141271 45 H 1.082710 3.403336 2.127250 3.871706 3.388117 46 H 3.393563 1.081406 3.870936 2.142335 3.396048 47 H 2.144500 3.872347 1.082808 3.407981 2.159166 48 H 3.872063 2.146133 3.408294 1.082930 2.157468 31 32 33 34 35 31 C 0.000000 32 H 9.815449 0.000000 33 H 8.436956 3.262629 0.000000 34 H 10.055049 2.639948 1.772548 0.000000 35 H 8.339371 3.059200 4.288860 4.779723 0.000000 36 H 10.055137 2.491873 4.735364 4.559323 1.773267 37 H 9.062922 2.466186 4.861242 4.901614 1.771115 38 H 8.831585 4.056300 2.611737 3.477972 3.515589 39 H 10.704229 4.329774 4.557467 4.597815 3.580250 40 H 14.026201 4.507283 6.171543 4.679614 6.454892 41 H 13.165377 5.809072 6.624618 6.133543 5.572141 42 H 11.896243 4.961093 3.584694 2.552313 6.892477 43 H 6.632751 5.140119 4.705578 5.415565 5.964033 44 H 11.133689 7.042838 4.768478 5.203243 7.219710 45 H 4.580272 6.847746 5.792545 6.978271 6.821720 46 H 4.594092 5.604760 4.752632 6.223358 3.799734 47 H 2.678201 8.961972 7.647754 9.069242 8.307296 48 H 2.677947 8.071254 6.908757 8.519338 6.090992 36 37 38 39 40 36 H 0.000000 37 H 1.768405 0.000000 38 H 4.025783 4.839874 0.000000 39 H 3.201229 4.738656 2.457281 0.000000 40 H 4.949497 6.146955 6.105128 4.947788 0.000000 41 H 4.540436 6.302985 4.812603 2.487753 4.298103 42 H 6.477386 7.227322 4.542221 5.391057 4.773133 43 H 6.824532 5.587394 6.717497 8.408298 9.354471 44 H 7.392497 8.425415 3.729320 4.804017 7.295008 45 H 8.088776 6.858020 7.407180 9.352299 11.161348 46 H 5.523092 4.806049 4.664611 6.243496 9.629499 47 H 9.818572 8.622177 8.816546 10.833959 13.291219 48 H 7.857913 7.117582 6.692159 8.313079 12.052444 41 42 43 44 45 41 H 0.000000 42 H 6.294819 0.000000 43 H 10.520692 7.628087 0.000000 44 H 5.998496 4.171460 9.321200 0.000000 45 H 11.683122 9.035006 2.253835 9.887792 0.000000 46 H 8.668973 8.267328 4.804451 7.800994 4.298548 47 H 13.272261 10.986891 4.694273 11.119438 2.446651 48 H 10.728589 10.380463 6.342735 9.321218 4.954616 46 47 48 46 H 0.000000 47 H 4.953740 0.000000 48 H 2.470123 4.303862 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2702225 0.0614632 0.0587289 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 3072.7953836761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.05D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.65D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-12418.chk" B after Tr= 0.000173 -0.001058 0.000084 Rot= 1.000000 -0.000665 -0.000060 0.000132 Ang= -0.08 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42412800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1639 723. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1097. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3169 593. Error on total polarization charges = 0.02052 SCF Done: E(RB3LYP) = -1795.82344818 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000105065 -0.000033386 0.000143659 2 9 0.000038820 0.000010865 0.000004529 3 9 0.000196470 0.000029797 0.000036490 4 8 -0.000096094 0.000046076 0.000034151 5 7 0.000141524 -0.000052833 -0.000185976 6 7 0.000112326 -0.000009549 -0.000219206 7 7 -0.000087572 -0.000012580 0.000112099 8 7 -0.000163626 0.000078271 0.000069358 9 7 0.000241797 0.000082467 -0.000098520 10 6 -0.000073986 0.000084985 -0.000151248 11 6 0.000026705 -0.000115553 0.000050944 12 6 -0.000086120 -0.000060671 0.000085728 13 6 0.000109651 -0.000008877 0.000294068 14 6 -0.000022011 0.000097878 0.000051288 15 6 -0.000146204 -0.000001282 -0.000006462 16 6 -0.000009981 0.000026311 -0.000134665 17 6 -0.000022133 -0.000000759 -0.000038724 18 6 -0.000032068 -0.000028286 0.000067529 19 6 0.000162184 0.000023414 0.000031417 20 6 0.000199093 0.000074853 -0.000034920 21 6 -0.000034555 0.000039269 0.000058548 22 6 -0.000015568 0.000036953 -0.000081036 23 6 -0.000403633 -0.000087431 -0.000015154 24 6 -0.000025260 0.000016089 0.000025341 25 6 0.000110136 -0.000025352 -0.000089829 26 6 -0.000053249 -0.000059354 0.000130158 27 6 0.000001089 -0.000031558 0.000110473 28 6 0.000239487 0.000064559 -0.000011367 29 6 -0.000049495 0.000025369 -0.000206435 30 6 -0.000009089 -0.000002522 0.000085854 31 6 -0.000292182 -0.000114496 0.000118868 32 1 -0.000017382 0.000041251 -0.000069607 33 1 -0.000022238 -0.000000007 -0.000005293 34 1 0.000019543 -0.000001021 0.000018321 35 1 0.000008793 -0.000023366 -0.000035286 36 1 0.000011449 -0.000003620 0.000013154 37 1 0.000012182 0.000002090 0.000019408 38 1 0.000010836 -0.000077441 0.000014427 39 1 -0.000056692 -0.000012726 -0.000054999 40 1 -0.000019460 -0.000001808 -0.000003335 41 1 0.000004002 0.000003897 -0.000016913 42 1 0.000050738 -0.000024464 -0.000028963 43 1 -0.000024485 -0.000019831 0.000017620 44 1 0.000013576 -0.000015298 -0.000003173 45 1 -0.000003716 0.000027443 -0.000085214 46 1 -0.000008152 0.000018022 -0.000036825 47 1 -0.000040214 -0.000005814 -0.000023869 48 1 -0.000000296 0.000000024 0.000043590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403633 RMS 0.000089726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000273298 RMS 0.000046557 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 20 21 22 23 24 25 26 27 DE= -2.41D-07 DEPred=-9.07D-07 R= 2.66D-01 Trust test= 2.66D-01 RLast= 8.30D-02 DXMaxT set to 1.53D-01 ITU= 0 0 0 1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00039 0.00241 0.00281 0.00352 0.00561 Eigenvalues --- 0.00666 0.00883 0.01330 0.01487 0.01504 Eigenvalues --- 0.01559 0.01766 0.01777 0.01999 0.02049 Eigenvalues --- 0.02096 0.02111 0.02129 0.02141 0.02147 Eigenvalues --- 0.02154 0.02164 0.02167 0.02182 0.02196 Eigenvalues --- 0.02227 0.02242 0.02281 0.02284 0.02299 Eigenvalues --- 0.02408 0.02460 0.02471 0.02890 0.03712 Eigenvalues --- 0.04687 0.04744 0.04933 0.05436 0.05498 Eigenvalues --- 0.05556 0.05614 0.05810 0.05933 0.06471 Eigenvalues --- 0.07267 0.07953 0.08986 0.09451 0.12544 Eigenvalues --- 0.13171 0.14545 0.15443 0.15929 0.15993 Eigenvalues --- 0.16002 0.16004 0.16010 0.16017 0.16025 Eigenvalues --- 0.16041 0.16059 0.16264 0.16514 0.17344 Eigenvalues --- 0.18069 0.19171 0.19403 0.20907 0.21373 Eigenvalues --- 0.22222 0.22479 0.23177 0.23748 0.23860 Eigenvalues --- 0.24282 0.24500 0.24718 0.24977 0.25010 Eigenvalues --- 0.25308 0.25528 0.25680 0.25780 0.26441 Eigenvalues --- 0.26825 0.27202 0.27985 0.28715 0.30750 Eigenvalues --- 0.31027 0.31942 0.33440 0.34247 0.34564 Eigenvalues --- 0.34690 0.34859 0.34929 0.35057 0.35346 Eigenvalues --- 0.35615 0.35624 0.35682 0.35735 0.35784 Eigenvalues --- 0.35825 0.36015 0.36167 0.36178 0.36463 Eigenvalues --- 0.37022 0.38303 0.40929 0.41567 0.41960 Eigenvalues --- 0.42668 0.42804 0.43884 0.44909 0.45408 Eigenvalues --- 0.46121 0.46414 0.46826 0.47418 0.47579 Eigenvalues --- 0.47891 0.48195 0.48820 0.50168 0.50370 Eigenvalues --- 0.51805 0.52953 0.54394 0.59645 0.62208 Eigenvalues --- 0.63152 0.98490 1.68946 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.93726761D-06. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 8 DidBck=T Rises=F RFO-DIIS coefs: 0.25390 1.32362 0.31983 -1.55630 0.26954 RFO-DIIS coefs: 0.38941 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00309929 RMS(Int)= 0.00000433 Iteration 2 RMS(Cart)= 0.00000719 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 3.33059 0.00013 0.00013 -0.00006 0.00007 3.33065 R2 3.25411 -0.00006 0.00006 -0.00011 -0.00005 3.25406 R3 2.57952 0.00001 0.00006 -0.00005 0.00001 2.57953 R4 2.56412 -0.00020 -0.00011 0.00005 -0.00006 2.56407 R5 2.68111 -0.00009 -0.00009 0.00007 -0.00002 2.68109 R6 1.84168 -0.00008 0.00000 -0.00001 -0.00001 1.84167 R7 2.57248 -0.00011 -0.00003 -0.00002 -0.00005 2.57243 R8 2.75820 -0.00001 -0.00001 0.00003 0.00002 2.75822 R9 2.54241 0.00007 0.00006 -0.00005 0.00001 2.54242 R10 2.45100 0.00015 -0.00010 0.00014 0.00005 2.45105 R11 2.61342 0.00005 -0.00002 0.00006 0.00004 2.61347 R12 2.50204 -0.00003 0.00000 -0.00003 -0.00002 2.50202 R13 2.50562 0.00007 -0.00008 0.00011 0.00003 2.50565 R14 2.56586 0.00013 -0.00002 0.00008 0.00006 2.56592 R15 2.18603 0.00027 -0.00003 0.00007 0.00004 2.18606 R16 2.97134 0.00004 0.00006 0.00002 0.00008 2.97141 R17 2.93628 -0.00003 0.00001 -0.00003 -0.00003 2.93625 R18 2.91823 -0.00021 0.00007 -0.00016 -0.00009 2.91814 R19 2.90884 -0.00008 0.00003 -0.00006 -0.00004 2.90881 R20 2.85798 -0.00001 -0.00002 0.00001 -0.00001 2.85797 R21 2.06241 -0.00006 0.00003 -0.00007 -0.00004 2.06237 R22 2.06029 -0.00002 0.00001 -0.00002 -0.00001 2.06028 R23 2.05535 0.00001 -0.00000 -0.00001 -0.00001 2.05535 R24 2.63769 -0.00016 -0.00000 -0.00005 -0.00005 2.63764 R25 2.64370 0.00008 0.00001 0.00003 0.00004 2.64374 R26 2.05811 0.00002 -0.00001 0.00002 0.00001 2.05812 R27 2.06247 -0.00001 0.00001 -0.00002 -0.00001 2.06246 R28 2.06343 0.00001 0.00001 -0.00001 0.00000 2.06343 R29 2.61749 -0.00005 0.00002 -0.00004 -0.00001 2.61748 R30 2.63266 -0.00009 -0.00002 -0.00002 -0.00004 2.63262 R31 2.04329 -0.00000 0.00001 -0.00001 -0.00000 2.04328 R32 2.59446 -0.00005 -0.00005 0.00003 -0.00002 2.59444 R33 2.78575 -0.00002 -0.00012 0.00016 0.00003 2.78578 R34 2.61666 0.00006 -0.00002 0.00003 0.00001 2.61667 R35 2.04414 0.00001 -0.00000 0.00001 0.00001 2.04414 R36 2.61457 0.00012 0.00002 0.00003 0.00005 2.61462 R37 2.04509 0.00002 -0.00000 0.00001 0.00001 2.04509 R38 2.03896 -0.00004 0.00002 -0.00004 -0.00002 2.03895 R39 2.03736 -0.00000 0.00004 -0.00004 0.00000 2.03737 R40 2.65602 0.00006 -0.00012 0.00017 0.00005 2.65607 R41 2.65437 -0.00002 -0.00003 0.00005 0.00002 2.65439 R42 2.03955 -0.00001 0.00000 -0.00000 -0.00000 2.03954 R43 2.61814 0.00012 -0.00001 0.00004 0.00003 2.61817 R44 2.04602 -0.00009 0.00006 -0.00010 -0.00004 2.04598 R45 2.62150 0.00000 0.00001 -0.00001 -0.00001 2.62150 R46 2.04356 0.00003 0.00002 -0.00003 -0.00000 2.04356 R47 2.65396 -0.00002 -0.00002 0.00002 -0.00000 2.65395 R48 2.04621 -0.00005 0.00002 -0.00004 -0.00002 2.04619 R49 2.65050 0.00008 -0.00000 0.00003 0.00003 2.65052 R50 2.04644 -0.00004 0.00001 -0.00002 -0.00001 2.04643 R51 2.69899 -0.00006 0.00005 -0.00008 -0.00003 2.69896 A1 1.55893 -0.00001 -0.00001 0.00001 -0.00001 1.55892 A2 1.88932 -0.00002 0.00007 -0.00009 -0.00003 1.88929 A3 2.10522 0.00004 -0.00001 0.00006 0.00006 2.10528 A4 1.90576 -0.00002 0.00001 0.00000 0.00001 1.90577 A5 2.27220 -0.00002 -0.00001 -0.00007 -0.00007 2.27213 A6 1.96609 -0.00009 0.00003 -0.00006 -0.00002 1.96606 A7 1.79754 0.00006 -0.00002 0.00004 0.00002 1.79756 A8 1.79879 -0.00010 0.00002 -0.00006 -0.00003 1.79876 A9 1.87086 0.00001 -0.00001 0.00005 0.00004 1.87090 A10 1.90219 0.00002 -0.00005 0.00001 -0.00004 1.90215 A11 1.92540 -0.00002 -0.00003 0.00002 -0.00001 1.92539 A12 1.92190 0.00002 0.00001 0.00007 0.00008 1.92198 A13 1.90841 0.00000 0.00002 -0.00002 0.00001 1.90842 A14 1.93406 -0.00003 0.00006 -0.00013 -0.00007 1.93399 A15 1.94944 0.00001 -0.00002 0.00003 0.00001 1.94945 A16 1.98223 0.00004 -0.00004 0.00010 0.00006 1.98229 A17 1.85387 -0.00003 0.00006 -0.00010 -0.00004 1.85383 A18 1.92228 -0.00005 -0.00004 0.00002 -0.00002 1.92226 A19 1.88833 0.00000 0.00007 -0.00013 -0.00006 1.88827 A20 1.86199 0.00003 -0.00002 0.00006 0.00004 1.86204 A21 1.96153 -0.00013 0.00002 -0.00017 -0.00015 1.96138 A22 1.88650 0.00003 0.00003 -0.00003 0.00000 1.88650 A23 1.87153 0.00005 -0.00004 0.00006 0.00003 1.87156 A24 1.89666 0.00002 -0.00001 0.00005 0.00004 1.89670 A25 1.94444 0.00005 -0.00004 0.00012 0.00008 1.94452 A26 1.90159 -0.00002 0.00004 -0.00004 0.00000 1.90159 A27 2.15124 0.00003 0.00013 -0.00009 0.00004 2.15128 A28 2.10913 -0.00004 -0.00009 0.00007 -0.00002 2.10911 A29 2.02279 0.00001 -0.00004 0.00002 -0.00003 2.02276 A30 1.93319 0.00006 -0.00012 0.00022 0.00010 1.93329 A31 1.93252 -0.00001 0.00004 -0.00004 0.00000 1.93252 A32 1.91430 -0.00004 0.00007 -0.00012 -0.00005 1.91424 A33 1.89937 -0.00002 0.00001 -0.00001 -0.00000 1.89937 A34 1.89533 -0.00001 0.00000 -0.00004 -0.00003 1.89530 A35 1.88816 0.00001 0.00001 -0.00003 -0.00002 1.88814 A36 1.97694 -0.00001 -0.00003 0.00002 -0.00001 1.97694 A37 2.10088 0.00006 0.00002 0.00001 0.00003 2.10091 A38 2.20476 -0.00005 0.00001 -0.00004 -0.00003 2.20473 A39 2.08520 -0.00006 0.00005 -0.00006 -0.00001 2.08519 A40 2.03262 0.00004 -0.00007 0.00006 -0.00001 2.03261 A41 2.16537 0.00003 0.00002 0.00000 0.00002 2.16539 A42 2.13592 0.00000 0.00001 0.00000 0.00001 2.13593 A43 2.06357 0.00008 -0.00009 0.00020 0.00011 2.06368 A44 2.08366 -0.00008 0.00007 -0.00020 -0.00013 2.08354 A45 1.99602 0.00006 0.00004 -0.00005 -0.00000 1.99602 A46 2.08245 -0.00004 0.00004 -0.00005 -0.00001 2.08244 A47 2.20467 -0.00002 -0.00008 0.00010 0.00001 2.20468 A48 2.04268 0.00004 0.00002 0.00000 0.00003 2.04270 A49 2.11308 -0.00000 -0.00003 0.00002 -0.00001 2.11307 A50 2.12743 -0.00004 0.00000 -0.00002 -0.00002 2.12741 A51 2.06387 0.00001 0.00004 -0.00003 0.00002 2.06389 A52 2.11898 -0.00002 0.00002 -0.00005 -0.00003 2.11895 A53 2.10034 0.00001 -0.00006 0.00007 0.00001 2.10035 A54 1.92596 0.00004 -0.00002 0.00002 0.00000 1.92596 A55 2.14760 -0.00007 0.00003 -0.00010 -0.00006 2.14753 A56 2.20961 0.00003 -0.00002 0.00008 0.00006 2.20968 A57 1.92672 0.00005 -0.00003 0.00007 0.00004 1.92676 A58 2.10206 -0.00006 0.00014 -0.00020 -0.00006 2.10200 A59 2.25433 0.00001 -0.00010 0.00012 0.00002 2.25435 A60 2.06532 0.00005 0.00004 0.00000 0.00004 2.06536 A61 2.08212 0.00004 0.00002 -0.00001 0.00001 2.08213 A62 2.13575 -0.00009 -0.00006 0.00001 -0.00005 2.13570 A63 2.12150 0.00007 -0.00019 0.00027 0.00009 2.12158 A64 2.09426 -0.00009 0.00012 -0.00019 -0.00007 2.09419 A65 2.06742 0.00001 0.00007 -0.00008 -0.00001 2.06741 A66 1.99672 0.00001 0.00001 -0.00001 -0.00000 1.99672 A67 2.12707 -0.00003 0.00003 -0.00004 -0.00002 2.12705 A68 2.15939 0.00001 -0.00003 0.00005 0.00002 2.15941 A69 2.11252 -0.00001 -0.00001 0.00001 -0.00000 2.11252 A70 2.10171 -0.00000 -0.00016 0.00021 0.00005 2.10176 A71 2.06894 0.00001 0.00018 -0.00022 -0.00004 2.06890 A72 2.11181 0.00003 -0.00008 0.00012 0.00005 2.11185 A73 2.07869 0.00001 -0.00005 0.00009 0.00004 2.07873 A74 2.09268 -0.00005 0.00013 -0.00021 -0.00009 2.09260 A75 2.09315 -0.00006 0.00003 -0.00006 -0.00004 2.09312 A76 2.09698 0.00002 0.00002 -0.00003 -0.00000 2.09698 A77 2.09305 0.00004 -0.00005 0.00009 0.00004 2.09308 A78 2.09352 -0.00006 0.00006 -0.00013 -0.00006 2.09346 A79 2.09687 0.00003 -0.00000 0.00005 0.00005 2.09691 A80 2.09280 0.00002 -0.00006 0.00008 0.00002 2.09281 A81 2.08793 0.00008 -0.00006 0.00013 0.00007 2.08800 A82 2.09686 -0.00005 0.00003 -0.00006 -0.00004 2.09682 A83 2.09840 -0.00003 0.00003 -0.00007 -0.00004 2.09836 A84 3.14132 -0.00002 0.00000 -0.00001 -0.00001 3.14131 A85 3.14203 -0.00002 -0.00010 -0.00003 -0.00014 3.14189 D1 0.00990 0.00002 -0.00007 0.00018 0.00011 0.01001 D2 3.11650 0.00000 -0.00009 -0.00008 -0.00016 3.11634 D3 -0.00413 -0.00000 -0.00007 -0.00004 -0.00011 -0.00424 D4 -3.13333 -0.00000 -0.00057 0.00009 -0.00047 -3.13380 D5 -2.77326 -0.00001 0.00002 -0.00042 -0.00041 -2.77367 D6 -0.69359 0.00003 -0.00001 -0.00030 -0.00031 -0.69390 D7 1.43357 -0.00001 0.00001 -0.00044 -0.00044 1.43314 D8 3.14152 -0.00001 0.00033 -0.00021 0.00011 -3.14155 D9 -0.00305 -0.00001 0.00005 -0.00015 -0.00010 -0.00314 D10 -1.00899 0.00002 0.00068 0.00002 0.00070 -1.00829 D11 1.08398 -0.00001 0.00070 -0.00004 0.00066 1.08464 D12 3.13169 0.00001 0.00074 -0.00007 0.00068 3.13237 D13 2.13628 0.00002 0.00101 -0.00006 0.00096 2.13724 D14 -2.05393 -0.00001 0.00103 -0.00012 0.00091 -2.05302 D15 -0.00622 0.00000 0.00108 -0.00015 0.00093 -0.00529 D16 -0.00072 0.00001 -0.00009 0.00015 0.00007 -0.00065 D17 -3.13701 0.00000 -0.00011 0.00009 -0.00001 -3.13702 D18 3.13752 0.00002 -0.00039 0.00023 -0.00016 3.13736 D19 0.00123 0.00001 -0.00041 0.00017 -0.00024 0.00099 D20 -0.01278 -0.00002 0.00019 -0.00027 -0.00008 -0.01287 D21 -3.11691 -0.00001 0.00021 0.00000 0.00021 -3.11670 D22 0.00969 0.00002 -0.00025 0.00024 -0.00001 0.00968 D23 -3.14082 0.00002 -0.00004 0.00035 0.00031 -3.14050 D24 0.00593 -0.00001 -0.00001 0.00010 0.00010 0.00603 D25 -3.13906 0.00000 -0.00003 0.00008 0.00005 -3.13901 D26 0.00406 -0.00002 0.00008 -0.00008 -0.00001 0.00405 D27 3.14011 -0.00000 0.00010 -0.00002 0.00008 3.14018 D28 -0.00639 0.00001 -0.00004 -0.00001 -0.00006 -0.00645 D29 3.13868 0.00000 -0.00002 0.00001 -0.00001 3.13867 D30 -0.91838 0.00002 -0.00043 -0.00027 -0.00070 -0.91907 D31 1.26853 -0.00001 -0.00053 -0.00013 -0.00066 1.26786 D32 -2.97357 0.00003 -0.00053 -0.00007 -0.00060 -2.97418 D33 -2.98532 -0.00003 -0.00036 -0.00035 -0.00072 -2.98603 D34 -0.79841 -0.00005 -0.00046 -0.00022 -0.00068 -0.79909 D35 1.24267 -0.00001 -0.00047 -0.00015 -0.00062 1.24205 D36 1.16889 0.00000 -0.00045 -0.00023 -0.00068 1.16821 D37 -2.92739 -0.00002 -0.00055 -0.00009 -0.00065 -2.92803 D38 -0.88630 0.00001 -0.00056 -0.00003 -0.00059 -0.88689 D39 1.14381 -0.00003 -0.00017 0.00027 0.00010 1.14391 D40 -0.94325 -0.00001 -0.00022 0.00038 0.00016 -0.94309 D41 -3.03849 -0.00002 -0.00024 0.00032 0.00009 -3.03840 D42 -3.09179 0.00001 -0.00022 0.00039 0.00017 -3.09162 D43 1.10433 0.00003 -0.00026 0.00050 0.00023 1.10457 D44 -0.99090 0.00001 -0.00028 0.00043 0.00016 -0.99074 D45 -0.97809 0.00000 -0.00014 0.00033 0.00019 -0.97791 D46 -3.06516 0.00002 -0.00019 0.00044 0.00025 -3.06491 D47 1.12279 0.00001 -0.00020 0.00038 0.00017 1.12297 D48 -3.10315 0.00000 0.00004 0.00030 0.00034 -3.10281 D49 0.04809 0.00001 0.00006 0.00029 0.00035 0.04844 D50 1.12670 0.00000 0.00005 0.00024 0.00029 1.12699 D51 -2.00524 0.00001 0.00007 0.00022 0.00030 -2.00494 D52 -0.99494 -0.00000 -0.00001 0.00024 0.00023 -0.99471 D53 2.15630 0.00000 0.00001 0.00023 0.00024 2.15654 D54 1.12966 0.00002 -0.00061 0.00047 -0.00014 1.12952 D55 -0.97916 0.00000 -0.00056 0.00036 -0.00020 -0.97936 D56 -3.06169 0.00002 -0.00064 0.00049 -0.00015 -3.06183 D57 -1.09006 0.00000 -0.00051 0.00030 -0.00021 -1.09027 D58 3.08431 -0.00002 -0.00046 0.00019 -0.00028 3.08403 D59 1.00178 -0.00000 -0.00054 0.00032 -0.00022 1.00156 D60 -3.11913 -0.00001 -0.00051 0.00029 -0.00022 -3.11935 D61 1.05524 -0.00003 -0.00046 0.00018 -0.00029 1.05495 D62 -1.02729 -0.00001 -0.00054 0.00031 -0.00023 -1.02752 D63 1.92071 0.00001 0.00009 -0.00002 0.00007 1.92077 D64 -1.26078 -0.00001 0.00007 -0.00031 -0.00025 -1.26103 D65 -2.16114 0.00001 0.00000 0.00011 0.00011 -2.16102 D66 0.94056 -0.00000 -0.00002 -0.00018 -0.00020 0.94036 D67 -0.11563 0.00001 0.00005 0.00000 0.00006 -0.11558 D68 2.98606 -0.00001 0.00003 -0.00029 -0.00026 2.98581 D69 0.00682 0.00000 0.00000 0.00002 0.00002 0.00684 D70 -3.13542 0.00000 0.00000 0.00001 0.00001 -3.13540 D71 3.13920 -0.00000 -0.00002 0.00004 0.00002 3.13922 D72 -0.00303 -0.00000 -0.00002 0.00003 0.00001 -0.00303 D73 3.13536 0.00000 -0.00003 0.00003 -0.00000 3.13536 D74 0.00274 0.00000 -0.00002 0.00006 0.00004 0.00278 D75 0.00274 0.00000 -0.00001 0.00001 0.00000 0.00274 D76 -3.12989 0.00001 -0.00000 0.00005 0.00004 -3.12984 D77 -3.14077 -0.00000 0.00003 -0.00004 -0.00001 -3.14078 D78 0.00135 -0.00000 0.00002 -0.00003 -0.00001 0.00134 D79 0.00145 -0.00000 0.00003 -0.00003 -0.00000 0.00144 D80 -3.13962 -0.00000 0.00002 -0.00002 -0.00000 -3.13962 D81 -0.00094 -0.00001 0.00003 -0.00004 -0.00001 -0.00096 D82 -3.14047 0.00000 -0.00001 0.00004 0.00003 -3.14044 D83 3.13158 -0.00001 0.00002 -0.00007 -0.00005 3.13153 D84 -0.00795 -0.00000 -0.00002 0.00001 -0.00001 -0.00796 D85 -0.00196 -0.00001 0.00019 -0.00010 0.00009 -0.00186 D86 3.12586 -0.00001 0.00074 -0.00025 0.00049 3.12635 D87 -3.13391 -0.00001 -0.00003 -0.00022 -0.00025 -3.13416 D88 -0.00609 -0.00001 0.00051 -0.00037 0.00015 -0.00595 D89 3.05988 0.00001 0.00514 -0.00007 0.00507 3.06495 D90 -0.08252 0.00001 0.00513 0.00004 0.00517 -0.07735 D91 -0.09178 0.00001 0.00538 0.00005 0.00543 -0.08635 D92 3.04900 0.00001 0.00537 0.00016 0.00553 3.05453 D93 -3.14131 -0.00000 0.00004 -0.00005 -0.00002 -3.14133 D94 0.00058 0.00000 -0.00001 0.00000 -0.00001 0.00057 D95 -0.00025 -0.00000 0.00005 -0.00006 -0.00002 -0.00027 D96 -3.14154 -0.00000 -0.00000 -0.00001 -0.00001 -3.14155 D97 3.14108 0.00001 -0.00006 0.00009 0.00003 3.14111 D98 -0.00081 0.00000 -0.00001 0.00003 0.00002 -0.00080 D99 -0.00255 0.00000 -0.00002 0.00001 -0.00001 -0.00256 D100 3.13874 -0.00000 0.00003 -0.00005 -0.00002 3.13872 D101 3.13580 -0.00000 0.00031 0.00003 0.00034 3.13614 D102 -0.01070 -0.00001 0.00066 -0.00002 0.00064 -0.01006 D103 -0.00499 -0.00000 0.00031 -0.00008 0.00024 -0.00475 D104 3.13169 -0.00001 0.00067 -0.00013 0.00054 3.13224 D105 -3.13597 -0.00000 -0.00027 -0.00006 -0.00033 -3.13629 D106 0.00381 0.00001 -0.00015 -0.00003 -0.00017 0.00363 D107 0.00484 0.00000 -0.00028 0.00005 -0.00023 0.00461 D108 -3.13857 0.00001 -0.00016 0.00008 -0.00007 -3.13865 D109 0.00202 0.00000 -0.00013 0.00003 -0.00011 0.00191 D110 3.14082 0.00000 0.00004 0.00001 0.00005 3.14088 D111 -3.13476 0.00001 -0.00048 0.00008 -0.00041 -3.13516 D112 0.00405 0.00001 -0.00031 0.00006 -0.00025 0.00381 D113 -0.00172 0.00000 0.00006 0.00002 0.00008 -0.00164 D114 3.13949 0.00000 0.00007 0.00009 0.00016 3.13964 D115 -3.14148 -0.00000 -0.00006 -0.00001 -0.00007 -3.14155 D116 -0.00028 -0.00000 -0.00006 0.00006 0.00000 -0.00027 D117 0.00121 0.00000 -0.00009 0.00005 -0.00004 0.00117 D118 3.14099 0.00000 -0.00002 0.00004 0.00002 3.14101 D119 -3.13761 0.00000 -0.00027 0.00007 -0.00020 -3.13781 D120 0.00218 0.00000 -0.00020 0.00006 -0.00014 0.00204 D121 -0.00136 -0.00001 0.00012 -0.00007 0.00005 -0.00130 D122 -3.14114 -0.00001 0.00006 -0.00006 -0.00000 -3.14114 D123 3.14062 -0.00001 0.00012 -0.00014 -0.00002 3.14060 D124 0.00084 -0.00001 0.00005 -0.00013 -0.00008 0.00076 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.020172 0.001800 NO RMS Displacement 0.003099 0.001200 NO Predicted change in Energy=-4.547786D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750338 -1.741318 2.528657 2 9 0 -3.578430 -1.167946 1.738129 3 9 0 -7.062906 -1.178107 -1.404121 4 8 0 -0.921999 0.321639 -1.299852 5 7 0 -2.142078 2.071663 0.744956 6 7 0 1.560900 -1.009945 0.204200 7 7 0 -1.830848 2.816208 -0.351330 8 7 0 -3.456190 3.824534 0.841892 9 7 0 8.724977 0.887344 -1.618436 10 6 0 -1.589123 -0.196952 -0.160150 11 6 0 -0.887940 -1.554475 0.211240 12 6 0 -1.449691 0.814600 1.011004 13 6 0 -3.075963 -0.460800 -0.483085 14 6 0 -0.810219 -2.504152 -0.997659 15 6 0 0.483312 -1.379074 0.824572 16 6 0 -3.992339 -0.930322 0.459256 17 6 0 -3.579447 -0.245690 -1.770505 18 6 0 2.666625 -0.972068 1.034012 19 6 0 -5.327264 -1.179320 0.186300 20 6 0 -4.912869 -0.480056 -2.098913 21 6 0 -3.112801 2.692020 1.439884 22 6 0 2.413221 -1.339468 2.332362 23 6 0 -5.759825 -0.943250 -1.107725 24 6 0 3.971769 -0.569276 0.479450 25 6 0 -2.648545 3.852529 -0.249264 26 6 0 5.106009 -0.426494 1.297149 27 6 0 4.102925 -0.319150 -0.896507 28 6 0 6.329003 -0.053561 0.763527 29 6 0 5.322478 0.054947 -1.441637 30 6 0 6.447153 0.190122 -0.614527 31 6 0 7.705533 0.575491 -1.169324 32 1 0 -1.514202 -2.022688 0.972578 33 1 0 -0.392103 1.035120 1.157724 34 1 0 -1.857913 0.411159 1.934885 35 1 0 -0.174374 -2.086192 -1.776871 36 1 0 -1.803699 -2.683597 -1.412349 37 1 0 -0.393001 -3.463645 -0.685258 38 1 0 -1.095704 1.279512 -1.345575 39 1 0 -2.899456 0.107504 -2.533385 40 1 0 -5.996184 -1.541568 0.955343 41 1 0 -5.285412 -0.309226 -3.100524 42 1 0 -3.526245 2.296381 2.354597 43 1 0 3.093591 -1.407385 3.165935 44 1 0 -2.656457 4.646369 -0.980428 45 1 0 5.038985 -0.602889 2.363267 46 1 0 3.236321 -0.423169 -1.534952 47 1 0 7.193379 0.052810 1.406946 48 1 0 5.408311 0.242647 -2.504710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437559 0.000000 3 F 8.765315 4.692058 0.000000 4 O 4.659397 4.301723 6.322251 0.000000 5 N 5.107493 3.680294 6.276470 2.955066 0.000000 6 N 2.568076 5.365689 8.774110 3.193755 4.847759 7 N 5.977281 4.826320 6.666135 2.819322 1.361269 8 N 7.177657 5.073760 6.563490 4.824881 2.192908 9 N 9.364994 12.917607 15.923858 9.668798 11.183967 10 C 3.884305 2.916100 5.698459 1.418771 2.504314 11 C 2.844167 3.117616 6.393845 2.409224 3.873834 12 C 3.698123 2.998454 6.427433 2.421059 1.459585 13 C 5.034967 2.384600 4.154342 2.432875 2.965399 14 C 3.930924 4.114969 6.404663 2.844101 5.074311 15 C 1.762506 4.168562 7.871015 3.062760 4.336658 16 C 5.237663 1.365027 3.600272 3.753512 3.537937 17 C 6.282256 3.627819 3.624656 2.757790 3.709946 18 C 2.549091 6.287676 10.032484 4.472004 5.698375 19 C 6.537562 2.338101 2.354124 4.885477 4.585454 20 C 7.421395 4.120292 2.364883 4.148284 4.719760 21 C 5.980281 3.899372 6.218487 4.233731 1.345389 22 C 1.721974 6.023489 10.187460 5.203455 5.908166 23 C 7.499495 3.592751 1.356845 5.004141 5.060654 24 C 3.993814 7.677773 11.210824 5.282860 6.665147 25 C 7.110582 5.479013 6.791729 4.068401 2.101539 26 C 4.713516 8.727181 12.487765 6.606133 7.686382 27 C 4.999415 8.164863 11.210320 5.081649 6.885525 28 C 6.089803 10.017431 13.612734 7.548201 8.733621 29 C 6.316191 9.530611 12.446669 6.251777 8.035417 30 C 6.787029 10.387091 13.602104 7.402119 8.897376 31 C 8.210810 11.782219 14.874039 8.632253 10.142901 32 H 2.762009 2.361713 6.095091 3.318209 4.148463 33 H 3.300491 3.917021 7.480711 2.613336 2.075382 34 H 3.433467 2.343601 6.384879 3.368601 2.062512 35 H 4.417194 4.978553 6.958120 2.565958 5.245877 36 H 4.789836 3.920762 5.470451 3.133926 5.232682 37 H 3.821372 4.614108 7.087178 3.871168 5.978663 38 H 5.248139 4.654376 6.453745 0.974570 2.468344 39 H 6.508718 4.509281 4.501372 2.340469 3.896031 40 H 6.930424 2.568633 2.614780 5.857030 5.287138 41 H 8.376684 5.202283 2.606190 4.762329 5.507893 42 H 5.884087 3.519137 6.221576 4.902724 2.134798 43 H 2.451217 6.827285 11.139677 6.249619 6.736256 44 H 8.045028 6.484354 7.315794 4.670511 3.141759 45 H 4.440255 8.658518 12.687784 7.057373 7.831975 46 H 4.942727 7.596617 10.327688 4.231032 6.352114 47 H 6.781586 10.845820 14.582830 8.559111 9.574172 48 H 7.139160 10.037578 12.600043 6.444435 8.421045 6 7 8 9 10 6 N 0.000000 7 N 5.143152 0.000000 8 N 6.996430 2.254382 0.000000 9 N 7.631888 10.805161 12.769539 0.000000 10 C 3.273584 3.028880 4.545589 10.472962 0.000000 11 C 2.508661 4.506488 5.993944 10.085553 1.572405 12 C 3.611586 2.451055 3.621373 10.509192 1.553795 13 C 4.719578 3.508056 4.501581 11.931835 1.544214 14 C 3.049479 5.455791 7.101928 10.139407 2.575128 15 C 1.297040 4.933404 6.526677 8.889881 2.581100 16 C 5.559663 4.400634 4.800263 13.013486 2.587845 17 C 5.559380 3.800905 4.838031 12.357416 2.560666 18 C 1.382987 6.041314 7.780307 6.869972 4.487563 19 C 6.890269 5.336499 5.382312 14.317599 3.880564 20 C 6.891647 4.839242 5.412924 13.714644 3.858269 21 C 6.088920 2.206190 1.325933 12.358931 3.637013 22 C 2.316055 6.517973 7.958543 7.772114 4.851466 23 C 7.437648 5.490221 5.642652 14.608949 4.341615 24 C 2.466221 6.769200 8.637796 5.395910 5.609923 25 C 6.447380 1.324012 1.357827 11.833172 4.186718 26 C 3.755363 7.832789 9.570253 4.829466 6.855742 27 C 2.854934 6.733302 8.793883 4.831167 5.740781 28 C 4.895133 8.721333 10.525956 3.507099 7.973108 29 C 4.241727 7.744896 9.822897 3.507298 7.033910 30 C 5.097642 8.688550 10.649240 2.585040 8.058413 31 C 6.492819 9.830183 11.797683 1.156814 9.381137 32 H 3.327507 5.026720 6.162662 10.955474 2.149883 33 H 2.984246 2.742171 4.155623 9.531529 2.165098 34 H 4.086942 3.318399 3.924315 11.173648 2.198004 35 H 2.845018 5.367458 7.250167 9.384320 2.860862 36 H 4.090827 5.601282 7.082945 11.119672 2.792392 37 H 3.260293 6.451005 8.051886 10.145908 3.518200 38 H 3.834184 1.972408 4.102931 9.832294 1.956692 39 H 5.351433 3.638732 5.051611 11.686433 2.727987 40 H 7.612907 6.168276 5.937970 15.140559 4.740728 41 H 7.634408 5.409290 5.998056 14.139284 4.724506 42 H 6.437006 3.235217 2.151380 12.956188 4.036472 43 H 3.358418 7.379701 8.699068 7.737474 5.869906 44 H 7.154253 2.104016 2.153100 12.003098 5.026909 45 H 4.113921 8.139648 9.699724 5.626837 7.103818 46 H 2.485155 6.129497 8.275390 5.643559 5.022565 47 H 5.856695 9.600239 11.311875 3.492159 8.924714 48 H 4.869266 7.979078 10.129612 3.493048 7.392854 11 12 13 14 15 11 C 0.000000 12 C 2.562753 0.000000 13 C 2.542765 2.550236 0.000000 14 C 1.539274 3.931636 3.094134 0.000000 15 C 1.512374 2.929755 3.901491 2.501909 0.000000 16 C 3.176219 3.132768 1.395780 3.837372 4.512902 17 C 3.589490 3.660173 1.399007 3.656031 4.952272 18 C 3.694738 4.487401 5.961568 4.308528 2.230779 19 C 4.455217 4.437502 2.456156 4.853929 5.848939 20 C 4.763532 4.831286 2.446527 4.705471 6.202723 21 C 4.948969 2.544520 3.693161 6.184149 5.466667 22 C 3.929765 4.616069 6.231368 4.778713 2.449398 23 C 5.084145 5.114324 2.797508 5.191062 6.549846 24 C 4.965816 5.620489 7.113984 5.365912 3.597807 25 C 5.705041 3.500649 4.340756 6.659349 6.191230 26 C 6.195076 6.678278 8.373474 6.677167 4.743423 27 C 5.259455 5.979593 7.192177 5.378053 4.145739 28 C 7.392025 7.830902 9.495960 7.750849 5.994398 29 C 6.625069 7.242568 8.468685 6.660036 5.532599 30 C 7.584795 8.086562 9.546241 7.750830 6.332518 31 C 8.960497 9.414305 10.852902 9.057136 7.743154 32 H 1.091358 2.838281 2.645287 2.146912 2.103855 33 H 2.801373 1.090251 3.483265 4.164966 2.589532 34 H 2.788461 1.087642 2.844387 4.265738 3.149455 35 H 2.178184 4.220577 3.568613 1.089110 2.774900 36 H 2.179352 4.270286 2.724521 1.091408 3.454854 37 H 2.166473 4.721999 4.031902 1.091922 2.718997 38 H 3.240112 2.427945 2.773807 3.810337 3.777686 39 H 3.786996 3.894162 2.134914 3.680232 4.992886 40 H 5.162171 5.121056 3.429989 5.624501 6.482852 41 H 5.644128 5.734143 3.428648 5.409906 7.058975 42 H 5.136509 2.883227 3.982115 6.454420 5.650354 43 H 4.960287 5.497486 7.230128 5.811897 3.506613 44 H 6.557301 4.483809 5.148448 7.385042 7.030089 45 H 6.376925 6.777965 8.600831 7.008838 4.870750 46 H 4.619369 5.474731 6.399435 4.581884 3.749689 47 H 8.325912 8.685606 10.454444 8.739438 6.885816 48 H 7.088640 7.727844 8.750126 6.963205 6.161957 16 17 18 19 20 16 C 0.000000 17 C 2.368763 0.000000 18 C 6.683853 6.885228 0.000000 19 C 1.385110 2.784891 8.041382 0.000000 20 C 2.755784 1.393124 8.216205 2.425468 0.000000 21 C 3.854423 4.376585 6.855074 4.632773 5.081869 22 C 6.686339 7.344518 1.372919 8.034074 8.605021 23 C 2.362120 2.383258 8.694420 1.384681 1.383596 24 C 7.972313 7.885929 1.474172 9.323632 9.251633 25 C 5.018311 4.469469 7.292090 5.717058 5.226821 26 C 9.150728 9.213052 2.513460 10.519216 10.578942 27 C 8.230730 7.732277 2.493224 9.531045 9.097044 28 C 10.362981 10.229155 3.785476 11.724721 11.608408 29 C 9.557717 8.913069 3.773215 10.843920 10.270373 30 C 10.554212 10.102422 4.284946 11.880808 11.476177 31 C 11.906299 11.330778 5.713162 13.220094 12.696550 32 H 2.756433 3.866195 4.311252 3.983584 4.833705 33 H 4.160831 4.513774 3.660592 5.495746 5.773973 34 H 2.921100 4.138242 4.816258 4.198043 5.137952 35 H 4.573090 3.870660 4.148929 5.588267 5.013653 36 H 3.371501 3.037260 5.375669 4.151390 3.872196 37 H 4.547842 4.656869 4.304086 5.506787 5.597270 38 H 4.065868 2.945469 4.988705 5.128216 4.270169 39 H 3.350728 1.081259 6.698736 3.866117 2.141921 40 H 2.152933 3.866545 8.681865 1.081714 3.410112 41 H 3.837947 2.164094 8.987137 3.400299 1.082218 42 H 3.771097 4.845764 7.125893 4.475006 5.428175 43 H 7.600269 8.381373 2.217407 8.935380 9.627147 44 H 5.912424 5.040673 7.997501 6.514071 5.711624 45 H 9.235652 9.565199 2.744322 10.608043 10.907132 46 H 7.515823 6.822146 2.688015 8.767523 8.168879 47 H 11.268760 11.235617 4.656282 12.640199 12.614921 48 H 9.926387 9.030909 4.638419 11.158678 10.354406 21 22 23 24 25 21 C 0.000000 22 C 6.898285 0.000000 23 C 5.168388 8.876367 0.000000 24 C 7.858093 2.540778 9.867265 0.000000 25 C 2.101317 7.696955 5.780703 7.994495 0.000000 26 C 8.791720 3.025936 11.140772 1.405531 8.990803 27 C 8.160428 3.784408 9.884734 1.404643 7.962674 28 C 9.856132 4.410005 12.265109 2.429653 9.842746 29 C 9.295765 4.965001 11.132176 2.429947 8.909579 30 C 10.093207 5.224596 12.269397 2.810871 9.812155 31 C 11.328019 6.628532 13.550877 4.239096 10.899194 32 H 5.000236 4.211942 4.849553 5.696618 6.107193 33 H 3.197988 3.858535 6.152938 4.698673 3.874137 34 H 2.649924 4.633063 5.129993 6.088082 4.151943 35 H 6.466311 4.913150 5.740325 4.958076 6.612376 36 H 6.224648 5.797582 4.332729 6.434694 6.692345 37 H 7.057319 4.636059 5.944213 5.365178 7.668375 38 H 3.717881 5.718290 5.172164 5.694560 3.199005 39 H 4.744693 7.348045 3.364269 7.533189 4.393789 40 H 5.145089 8.523797 2.161042 10.026561 6.461737 41 H 5.860291 9.478745 2.144365 9.928707 5.692359 42 H 1.078965 6.963990 5.241352 8.243081 3.157854 43 H 7.635684 1.078127 9.841878 2.948021 8.503082 44 H 3.144144 8.515073 6.394603 8.559649 1.079281 45 H 8.840853 2.727295 11.348037 2.165375 9.261435 46 H 7.672380 4.058721 9.021289 2.149429 7.386897 47 H 10.638791 5.064064 13.232582 3.409694 10.679156 48 H 9.704051 5.905160 11.317473 3.409997 9.112146 26 27 28 29 30 26 C 0.000000 27 C 2.414504 0.000000 28 C 1.385477 2.789565 0.000000 29 C 2.789193 1.387236 2.426441 0.000000 30 C 2.415241 2.415425 1.404412 1.402597 0.000000 31 C 3.720886 3.722042 2.454884 2.454399 1.428226 32 H 6.817651 6.160165 8.089315 7.542227 8.414191 33 H 5.690781 5.124373 6.820109 6.354043 7.115499 34 H 7.043052 6.639407 8.283335 7.942658 8.690368 35 H 6.331401 4.710920 7.271803 5.908658 7.097695 36 H 7.757574 6.383174 8.819998 7.634323 8.773332 37 H 6.587362 5.490522 7.675480 6.754206 7.755175 38 H 6.953826 5.457392 7.832730 6.534665 7.656102 39 H 8.890760 7.203800 9.801021 8.294267 9.541905 40 H 11.163284 10.340003 12.416166 11.679318 12.660959 41 H 11.284276 9.643581 12.242993 10.742991 12.003442 42 H 9.113070 8.695684 10.255713 9.886118 10.617001 43 H 2.916219 4.325095 4.251152 5.323164 5.300029 44 H 9.548674 8.387650 10.289276 9.217227 10.142374 45 H 1.082689 3.403358 2.127222 3.871745 3.388076 46 H 3.393603 1.081404 3.870956 2.142277 3.395991 47 H 2.144506 3.872359 1.082797 3.408035 2.159181 48 H 3.872115 2.146151 3.408341 1.082923 2.157486 31 32 33 34 35 31 C 0.000000 32 H 9.815386 0.000000 33 H 8.437898 3.262449 0.000000 34 H 10.055975 2.639656 1.772542 0.000000 35 H 8.339461 3.059190 4.289737 4.779979 0.000000 36 H 10.055159 2.491684 4.735687 4.558995 1.773265 37 H 9.062848 2.466145 4.861633 4.901553 1.771100 38 H 8.831109 4.056292 2.611759 3.477991 3.516082 39 H 10.702592 4.329945 4.557584 4.598093 3.579202 40 H 14.026161 4.507764 6.171385 4.679522 6.454075 41 H 13.163469 5.809314 6.624530 6.133681 5.570670 42 H 11.896736 4.961114 3.584150 2.552166 6.892824 43 H 6.632969 5.140152 4.706252 5.416639 5.964202 44 H 11.134566 7.042393 4.768659 5.203242 7.219587 45 H 4.580203 6.847927 5.799408 6.984197 6.820561 46 H 4.594003 5.604787 4.747902 6.219896 3.802238 47 H 2.678183 8.962050 7.652881 9.073755 8.306372 48 H 2.677923 8.071212 6.905522 8.516831 6.092587 36 37 38 39 40 36 H 0.000000 37 H 1.768391 0.000000 38 H 4.026407 4.840181 0.000000 39 H 3.201195 4.738248 2.457238 0.000000 40 H 4.948447 6.146675 6.104705 4.947766 0.000000 41 H 4.539812 6.302345 4.812233 2.487588 4.298130 42 H 6.477440 7.227437 4.542337 5.392256 4.773716 43 H 6.824430 5.587147 6.717390 8.407957 9.355678 44 H 7.392034 8.425123 3.728942 4.803335 7.293254 45 H 8.087456 6.854481 7.411704 9.354181 11.164153 46 H 5.525067 4.810245 4.658479 6.239090 9.627644 47 H 9.817524 8.619510 8.819868 10.834875 13.293253 48 H 7.859341 7.120550 6.687368 8.308915 12.050639 41 42 43 44 45 41 H 0.000000 42 H 6.296205 0.000000 43 H 10.520558 7.628786 0.000000 44 H 5.997010 4.171495 9.322195 0.000000 45 H 11.684708 9.042622 2.253009 9.897213 0.000000 46 H 8.665098 8.261771 4.804934 7.793109 4.298606 47 H 13.272851 10.992816 4.694090 11.127426 2.446611 48 H 10.724517 10.375788 6.343245 9.314327 4.954648 46 47 48 46 H 0.000000 47 H 4.953749 0.000000 48 H 2.470077 4.303901 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2701943 0.0614623 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 3072.7881524295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.05D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.63D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-12418.chk" B after Tr= 0.000003 0.000155 -0.000149 Rot= 1.000000 0.000090 0.000012 -0.000014 Ang= 0.01 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42503088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1909. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2685 661. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 462. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3238 2918. Error on total polarization charges = 0.02052 SCF Done: E(RB3LYP) = -1795.82344865 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000088079 -0.000021331 0.000130707 2 9 0.000039162 0.000005577 0.000004645 3 9 0.000181412 0.000027315 0.000035137 4 8 -0.000079692 0.000014924 0.000027272 5 7 0.000136909 -0.000048559 -0.000151035 6 7 0.000091992 0.000000860 -0.000180326 7 7 -0.000086446 -0.000009108 0.000103975 8 7 -0.000147103 0.000058798 0.000052254 9 7 0.000207891 0.000067521 -0.000084228 10 6 -0.000056157 0.000077021 -0.000142846 11 6 0.000020333 -0.000090450 0.000038267 12 6 -0.000074173 -0.000057470 0.000074721 13 6 0.000092413 -0.000009729 0.000261024 14 6 -0.000018025 0.000085437 0.000043586 15 6 -0.000121023 -0.000001527 -0.000016620 16 6 -0.000007343 0.000023735 -0.000122227 17 6 -0.000019126 -0.000003883 -0.000035770 18 6 -0.000023647 -0.000027828 0.000053957 19 6 0.000141853 0.000020408 0.000025941 20 6 0.000175850 0.000064808 -0.000026884 21 6 -0.000032706 0.000047939 0.000039497 22 6 -0.000008205 0.000029428 -0.000072461 23 6 -0.000368252 -0.000078791 -0.000017388 24 6 -0.000024536 0.000017435 0.000020368 25 6 0.000099199 -0.000010897 -0.000065950 26 6 -0.000054423 -0.000053482 0.000102790 27 6 0.000001494 -0.000025990 0.000099720 28 6 0.000202674 0.000054627 -0.000014609 29 6 -0.000038537 0.000022652 -0.000170842 30 6 -0.000003642 -0.000004029 0.000072815 31 6 -0.000248502 -0.000090967 0.000100234 32 1 -0.000026841 0.000036948 -0.000055146 33 1 -0.000012183 -0.000005412 -0.000004475 34 1 0.000017805 -0.000000094 0.000017762 35 1 0.000008973 -0.000017685 -0.000030710 36 1 0.000010683 -0.000003756 0.000011383 37 1 0.000012322 0.000000762 0.000016052 38 1 0.000003727 -0.000065614 0.000013332 39 1 -0.000046662 -0.000010309 -0.000044942 40 1 -0.000017686 -0.000001118 -0.000004331 41 1 0.000002359 0.000003313 -0.000013318 42 1 0.000044560 -0.000020266 -0.000022706 43 1 -0.000027471 -0.000018892 0.000015372 44 1 0.000011490 -0.000012620 -0.000002084 45 1 -0.000005241 0.000025285 -0.000071258 46 1 -0.000009817 0.000012047 -0.000028876 47 1 -0.000034229 -0.000005303 -0.000021731 48 1 0.000000490 -0.000001732 0.000039953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368252 RMS 0.000078058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000233871 RMS 0.000039613 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 20 21 22 23 24 25 26 27 28 DE= -4.70D-07 DEPred=-4.55D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.12D-02 DXMaxT set to 1.53D-01 ITU= 0 0 0 0 1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00055 0.00231 0.00314 0.00399 0.00564 Eigenvalues --- 0.00681 0.00889 0.01334 0.01486 0.01523 Eigenvalues --- 0.01601 0.01760 0.01772 0.02004 0.02049 Eigenvalues --- 0.02104 0.02111 0.02128 0.02143 0.02145 Eigenvalues --- 0.02155 0.02164 0.02175 0.02196 0.02200 Eigenvalues --- 0.02228 0.02241 0.02281 0.02284 0.02299 Eigenvalues --- 0.02399 0.02462 0.02473 0.02894 0.03695 Eigenvalues --- 0.04641 0.04792 0.04956 0.05424 0.05474 Eigenvalues --- 0.05508 0.05618 0.05877 0.06018 0.06474 Eigenvalues --- 0.07190 0.08009 0.08985 0.09436 0.12574 Eigenvalues --- 0.12853 0.14562 0.15571 0.15877 0.15986 Eigenvalues --- 0.15997 0.16003 0.16010 0.16015 0.16019 Eigenvalues --- 0.16029 0.16058 0.16237 0.16360 0.17406 Eigenvalues --- 0.18093 0.19228 0.19511 0.21308 0.21680 Eigenvalues --- 0.22126 0.22527 0.23252 0.23605 0.23824 Eigenvalues --- 0.24038 0.24405 0.24642 0.24940 0.24991 Eigenvalues --- 0.25127 0.25502 0.25743 0.25901 0.26068 Eigenvalues --- 0.26729 0.27146 0.27462 0.28681 0.30683 Eigenvalues --- 0.31294 0.31838 0.33363 0.34140 0.34574 Eigenvalues --- 0.34689 0.34811 0.34902 0.35054 0.35350 Eigenvalues --- 0.35590 0.35623 0.35692 0.35743 0.35784 Eigenvalues --- 0.35813 0.35854 0.36029 0.36147 0.36411 Eigenvalues --- 0.36678 0.38524 0.40899 0.41392 0.41891 Eigenvalues --- 0.42661 0.42692 0.44010 0.45165 0.45398 Eigenvalues --- 0.45825 0.46365 0.46812 0.47319 0.47515 Eigenvalues --- 0.47655 0.47902 0.48787 0.50017 0.50325 Eigenvalues --- 0.51684 0.52905 0.54393 0.57288 0.60918 Eigenvalues --- 0.62664 0.67340 1.34047 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.24393693D-06. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.65761 -0.83878 0.49042 0.05298 -1.07998 RFO-DIIS coefs: 0.33453 0.38324 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00179863 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33065 0.00011 0.00022 0.00011 0.00033 3.33098 R2 3.25406 -0.00006 0.00008 -0.00021 -0.00013 3.25393 R3 2.57953 0.00001 0.00006 0.00000 0.00006 2.57959 R4 2.56407 -0.00019 -0.00024 -0.00007 -0.00031 2.56376 R5 2.68109 -0.00009 -0.00009 -0.00006 -0.00015 2.68094 R6 1.84167 -0.00007 -0.00001 -0.00004 -0.00006 1.84161 R7 2.57243 -0.00010 -0.00004 -0.00013 -0.00017 2.57226 R8 2.75822 0.00000 -0.00007 0.00012 0.00005 2.75827 R9 2.54242 0.00007 0.00012 -0.00003 0.00008 2.54250 R10 2.45105 0.00012 -0.00005 0.00018 0.00012 2.45117 R11 2.61347 0.00004 0.00003 0.00010 0.00013 2.61360 R12 2.50202 -0.00002 0.00000 -0.00007 -0.00007 2.50195 R13 2.50565 0.00006 -0.00009 0.00016 0.00007 2.50572 R14 2.56592 0.00010 0.00002 0.00018 0.00019 2.56612 R15 2.18606 0.00023 0.00000 0.00012 0.00012 2.18618 R16 2.97141 0.00001 0.00029 -0.00008 0.00021 2.97162 R17 2.93625 -0.00001 0.00003 0.00000 0.00004 2.93628 R18 2.91814 -0.00019 0.00012 -0.00040 -0.00029 2.91785 R19 2.90881 -0.00007 0.00005 -0.00016 -0.00011 2.90869 R20 2.85797 -0.00002 0.00001 -0.00007 -0.00006 2.85791 R21 2.06237 -0.00004 -0.00005 -0.00007 -0.00012 2.06225 R22 2.06028 -0.00001 -0.00000 -0.00001 -0.00001 2.06026 R23 2.05535 0.00001 -0.00003 0.00000 -0.00003 2.05532 R24 2.63764 -0.00014 -0.00001 -0.00018 -0.00019 2.63745 R25 2.64374 0.00007 0.00007 0.00009 0.00016 2.64390 R26 2.05812 0.00002 -0.00000 0.00004 0.00004 2.05815 R27 2.06246 -0.00001 -0.00003 -0.00001 -0.00004 2.06242 R28 2.06343 0.00001 -0.00001 0.00003 0.00001 2.06345 R29 2.61748 -0.00004 -0.00005 -0.00000 -0.00005 2.61743 R30 2.63262 -0.00008 -0.00007 -0.00008 -0.00015 2.63248 R31 2.04328 -0.00000 -0.00001 -0.00001 -0.00001 2.04327 R32 2.59444 -0.00004 -0.00007 -0.00002 -0.00009 2.59435 R33 2.78578 -0.00002 0.00003 0.00003 0.00006 2.78584 R34 2.61667 0.00005 0.00007 -0.00001 0.00006 2.61673 R35 2.04414 0.00001 0.00001 0.00001 0.00002 2.04417 R36 2.61462 0.00011 0.00006 0.00014 0.00019 2.61481 R37 2.04509 0.00001 0.00003 0.00001 0.00003 2.04513 R38 2.03895 -0.00003 -0.00001 -0.00004 -0.00005 2.03890 R39 2.03737 -0.00000 0.00004 -0.00002 0.00002 2.03739 R40 2.65607 0.00004 -0.00002 0.00012 0.00010 2.65617 R41 2.65439 -0.00002 0.00009 -0.00004 0.00005 2.65444 R42 2.03954 -0.00001 -0.00001 -0.00001 -0.00002 2.03953 R43 2.61817 0.00011 -0.00001 0.00015 0.00014 2.61831 R44 2.04598 -0.00007 0.00000 -0.00013 -0.00013 2.04585 R45 2.62150 0.00001 -0.00006 0.00004 -0.00002 2.62148 R46 2.04356 0.00002 -0.00002 0.00003 0.00000 2.04356 R47 2.65395 -0.00002 0.00003 -0.00005 -0.00002 2.65393 R48 2.04619 -0.00004 0.00001 -0.00008 -0.00007 2.04612 R49 2.65052 0.00006 0.00003 0.00007 0.00010 2.65063 R50 2.04643 -0.00004 0.00002 -0.00008 -0.00006 2.04637 R51 2.69896 -0.00005 -0.00003 -0.00005 -0.00009 2.69887 A1 1.55892 -0.00001 -0.00002 -0.00001 -0.00003 1.55889 A2 1.88929 -0.00002 0.00009 -0.00009 -0.00000 1.88929 A3 2.10528 0.00005 0.00003 0.00019 0.00022 2.10550 A4 1.90577 -0.00003 0.00001 -0.00007 -0.00005 1.90572 A5 2.27213 -0.00002 -0.00005 -0.00012 -0.00017 2.27196 A6 1.96606 -0.00008 0.00003 -0.00013 -0.00010 1.96596 A7 1.79756 0.00006 0.00001 0.00013 0.00014 1.79769 A8 1.79876 -0.00008 0.00006 -0.00016 -0.00010 1.79866 A9 1.87090 0.00001 0.00006 -0.00002 0.00004 1.87095 A10 1.90215 0.00003 -0.00004 0.00019 0.00015 1.90230 A11 1.92539 -0.00002 0.00003 -0.00007 -0.00004 1.92534 A12 1.92198 -0.00001 -0.00004 -0.00000 -0.00004 1.92194 A13 1.90842 0.00001 -0.00000 0.00003 0.00002 1.90844 A14 1.93399 -0.00002 -0.00001 -0.00011 -0.00013 1.93386 A15 1.94945 0.00002 0.00008 -0.00002 0.00006 1.94951 A16 1.98229 0.00002 0.00007 -0.00002 0.00005 1.98234 A17 1.85383 -0.00003 -0.00010 -0.00008 -0.00018 1.85365 A18 1.92226 -0.00004 -0.00009 -0.00001 -0.00010 1.92216 A19 1.88827 0.00000 0.00005 -0.00011 -0.00006 1.88820 A20 1.86204 0.00003 -0.00001 0.00024 0.00023 1.86227 A21 1.96138 -0.00007 -0.00006 -0.00009 -0.00016 1.96123 A22 1.88650 0.00002 0.00007 -0.00007 0.00000 1.88651 A23 1.87156 0.00003 -0.00007 0.00008 0.00001 1.87158 A24 1.89670 0.00001 -0.00003 0.00006 0.00003 1.89673 A25 1.94452 0.00003 0.00005 0.00011 0.00016 1.94468 A26 1.90159 -0.00002 0.00005 -0.00011 -0.00006 1.90154 A27 2.15128 0.00002 0.00015 0.00008 0.00023 2.15151 A28 2.10911 -0.00003 -0.00009 -0.00003 -0.00012 2.10899 A29 2.02276 0.00001 -0.00006 -0.00005 -0.00012 2.02264 A30 1.93329 0.00005 -0.00001 0.00032 0.00031 1.93360 A31 1.93252 -0.00000 0.00006 -0.00003 0.00003 1.93255 A32 1.91424 -0.00003 -0.00005 -0.00012 -0.00017 1.91407 A33 1.89937 -0.00001 0.00003 -0.00003 0.00000 1.89937 A34 1.89530 -0.00001 0.00000 -0.00012 -0.00011 1.89519 A35 1.88814 0.00001 -0.00003 -0.00003 -0.00006 1.88808 A36 1.97694 -0.00000 -0.00005 0.00002 -0.00003 1.97690 A37 2.10091 0.00004 0.00011 0.00005 0.00016 2.10107 A38 2.20473 -0.00004 -0.00008 -0.00006 -0.00014 2.20459 A39 2.08519 -0.00006 0.00004 -0.00011 -0.00007 2.08512 A40 2.03261 0.00003 -0.00008 0.00004 -0.00003 2.03257 A41 2.16539 0.00003 0.00003 0.00007 0.00010 2.16549 A42 2.13593 0.00000 0.00003 0.00002 0.00005 2.13598 A43 2.06368 0.00006 -0.00004 0.00036 0.00032 2.06400 A44 2.08354 -0.00007 0.00001 -0.00038 -0.00037 2.08317 A45 1.99602 0.00005 0.00004 0.00002 0.00006 1.99608 A46 2.08244 -0.00003 0.00013 -0.00017 -0.00004 2.08240 A47 2.20468 -0.00002 -0.00017 0.00016 -0.00002 2.20467 A48 2.04270 0.00003 0.00006 0.00006 0.00012 2.04282 A49 2.11307 0.00000 0.00001 -0.00001 -0.00001 2.11306 A50 2.12741 -0.00003 -0.00007 -0.00005 -0.00011 2.12730 A51 2.06389 0.00001 0.00005 0.00004 0.00009 2.06398 A52 2.11895 -0.00001 0.00003 -0.00012 -0.00009 2.11886 A53 2.10035 0.00000 -0.00009 0.00008 -0.00000 2.10035 A54 1.92596 0.00004 -0.00006 0.00011 0.00005 1.92601 A55 2.14753 -0.00007 -0.00001 -0.00025 -0.00026 2.14727 A56 2.20968 0.00002 0.00007 0.00014 0.00021 2.20989 A57 1.92676 0.00004 -0.00000 0.00010 0.00010 1.92686 A58 2.10200 -0.00006 0.00013 -0.00032 -0.00019 2.10181 A59 2.25435 0.00002 -0.00013 0.00021 0.00009 2.25444 A60 2.06536 0.00005 0.00007 0.00009 0.00017 2.06552 A61 2.08213 0.00003 0.00004 0.00004 0.00008 2.08222 A62 2.13570 -0.00008 -0.00011 -0.00014 -0.00025 2.13545 A63 2.12158 0.00006 -0.00018 0.00040 0.00022 2.12180 A64 2.09419 -0.00007 0.00009 -0.00030 -0.00021 2.09398 A65 2.06741 0.00001 0.00009 -0.00010 -0.00000 2.06741 A66 1.99672 0.00001 -0.00003 -0.00001 -0.00004 1.99667 A67 2.12705 -0.00002 -0.00002 -0.00002 -0.00004 2.12701 A68 2.15941 0.00001 0.00005 0.00004 0.00008 2.15950 A69 2.11252 -0.00001 -0.00004 0.00002 -0.00002 2.11250 A70 2.10176 -0.00000 -0.00010 0.00019 0.00009 2.10185 A71 2.06890 0.00001 0.00013 -0.00020 -0.00007 2.06883 A72 2.11185 0.00003 -0.00005 0.00018 0.00012 2.11198 A73 2.07873 0.00001 0.00002 0.00010 0.00013 2.07886 A74 2.09260 -0.00004 0.00003 -0.00028 -0.00025 2.09235 A75 2.09312 -0.00005 -0.00006 -0.00006 -0.00012 2.09300 A76 2.09698 0.00002 0.00004 -0.00004 0.00000 2.09699 A77 2.09308 0.00003 0.00002 0.00009 0.00011 2.09319 A78 2.09346 -0.00004 -0.00005 -0.00016 -0.00021 2.09325 A79 2.09691 0.00003 0.00004 0.00011 0.00014 2.09706 A80 2.09281 0.00002 0.00001 0.00005 0.00006 2.09288 A81 2.08800 0.00006 0.00011 0.00012 0.00023 2.08822 A82 2.09682 -0.00004 -0.00007 -0.00007 -0.00014 2.09669 A83 2.09836 -0.00002 -0.00004 -0.00005 -0.00009 2.09827 A84 3.14131 -0.00002 0.00000 -0.00007 -0.00006 3.14125 A85 3.14189 -0.00001 -0.00022 -0.00004 -0.00026 3.14163 D1 0.01001 0.00001 0.00027 -0.00004 0.00023 0.01024 D2 3.11634 0.00000 -0.00034 0.00017 -0.00017 3.11618 D3 -0.00424 -0.00000 -0.00025 0.00017 -0.00009 -0.00433 D4 -3.13380 -0.00000 -0.00019 0.00012 -0.00007 -3.13387 D5 -2.77367 -0.00001 -0.00040 -0.00024 -0.00065 -2.77432 D6 -0.69390 0.00001 -0.00043 -0.00016 -0.00059 -0.69449 D7 1.43314 -0.00001 -0.00045 -0.00022 -0.00068 1.43246 D8 -3.14155 -0.00001 0.00037 -0.00015 0.00022 -3.14133 D9 -0.00314 -0.00000 -0.00018 0.00009 -0.00009 -0.00323 D10 -1.00829 0.00001 0.00091 0.00006 0.00097 -1.00731 D11 1.08464 -0.00001 0.00088 0.00004 0.00092 1.08556 D12 3.13237 0.00000 0.00094 -0.00008 0.00086 3.13323 D13 2.13724 0.00001 0.00159 -0.00024 0.00135 2.13859 D14 -2.05302 -0.00001 0.00156 -0.00026 0.00130 -2.05172 D15 -0.00529 -0.00000 0.00162 -0.00038 0.00124 -0.00405 D16 -0.00065 0.00001 0.00024 0.00011 0.00036 -0.00030 D17 -3.13702 0.00000 0.00006 0.00000 0.00007 -3.13695 D18 3.13736 0.00002 -0.00038 0.00039 0.00001 3.13737 D19 0.00099 0.00001 -0.00056 0.00028 -0.00028 0.00071 D20 -0.01287 -0.00002 -0.00020 -0.00010 -0.00030 -0.01317 D21 -3.11670 -0.00001 0.00044 -0.00033 0.00011 -3.11659 D22 0.00968 0.00002 -0.00000 0.00024 0.00024 0.00992 D23 -3.14050 0.00002 -0.00001 0.00055 0.00054 -3.13997 D24 0.00603 -0.00001 0.00006 -0.00027 -0.00021 0.00582 D25 -3.13901 0.00000 0.00015 0.00001 0.00016 -3.13885 D26 0.00405 -0.00002 -0.00019 -0.00026 -0.00045 0.00360 D27 3.14018 -0.00001 -0.00000 -0.00014 -0.00015 3.14004 D28 -0.00645 0.00002 0.00008 0.00034 0.00041 -0.00603 D29 3.13867 0.00000 -0.00002 0.00006 0.00004 3.13871 D30 -0.91907 0.00002 -0.00105 0.00006 -0.00099 -0.92006 D31 1.26786 -0.00000 -0.00106 0.00002 -0.00103 1.26683 D32 -2.97418 0.00003 -0.00109 0.00025 -0.00084 -2.97501 D33 -2.98603 -0.00002 -0.00102 -0.00015 -0.00117 -2.98720 D34 -0.79909 -0.00004 -0.00102 -0.00019 -0.00121 -0.80031 D35 1.24205 -0.00001 -0.00106 0.00004 -0.00102 1.24103 D36 1.16821 0.00001 -0.00098 -0.00002 -0.00100 1.16722 D37 -2.92803 -0.00002 -0.00098 -0.00006 -0.00104 -2.92908 D38 -0.88689 0.00001 -0.00102 0.00017 -0.00085 -0.88774 D39 1.14391 -0.00002 0.00025 -0.00022 0.00003 1.14394 D40 -0.94309 -0.00001 0.00023 -0.00012 0.00010 -0.94299 D41 -3.03840 -0.00001 0.00015 -0.00010 0.00006 -3.03835 D42 -3.09162 0.00000 0.00029 -0.00013 0.00015 -3.09147 D43 1.10457 0.00002 0.00026 -0.00004 0.00022 1.10479 D44 -0.99074 0.00001 0.00019 -0.00001 0.00017 -0.99057 D45 -0.97791 -0.00001 0.00025 -0.00018 0.00007 -0.97784 D46 -3.06491 0.00001 0.00022 -0.00008 0.00014 -3.06477 D47 1.12297 0.00000 0.00015 -0.00006 0.00009 1.12306 D48 -3.10281 -0.00001 0.00027 0.00001 0.00028 -3.10253 D49 0.04844 -0.00000 0.00019 0.00019 0.00038 0.04881 D50 1.12699 -0.00001 0.00018 0.00006 0.00024 1.12723 D51 -2.00494 -0.00000 0.00010 0.00024 0.00034 -2.00461 D52 -0.99471 0.00001 0.00024 0.00012 0.00036 -0.99435 D53 2.15654 0.00001 0.00015 0.00030 0.00045 2.15699 D54 1.12952 0.00001 -0.00069 -0.00024 -0.00094 1.12859 D55 -0.97936 -0.00000 -0.00077 -0.00039 -0.00116 -0.98052 D56 -3.06183 0.00001 -0.00073 -0.00026 -0.00099 -3.06283 D57 -1.09027 0.00001 -0.00077 -0.00020 -0.00097 -1.09124 D58 3.08403 -0.00001 -0.00084 -0.00035 -0.00119 3.08284 D59 1.00156 0.00000 -0.00081 -0.00022 -0.00103 1.00054 D60 -3.11935 -0.00001 -0.00074 -0.00041 -0.00115 -3.12050 D61 1.05495 -0.00003 -0.00081 -0.00056 -0.00138 1.05358 D62 -1.02752 -0.00001 -0.00078 -0.00043 -0.00121 -1.02873 D63 1.92077 -0.00000 -0.00008 -0.00006 -0.00014 1.92064 D64 -1.26103 -0.00001 -0.00077 0.00019 -0.00058 -1.26161 D65 -2.16102 0.00000 0.00000 -0.00010 -0.00010 -2.16112 D66 0.94036 -0.00000 -0.00069 0.00014 -0.00054 0.93982 D67 -0.11558 0.00000 0.00001 -0.00010 -0.00010 -0.11567 D68 2.98581 -0.00000 -0.00068 0.00014 -0.00054 2.98527 D69 0.00684 0.00000 0.00002 0.00010 0.00012 0.00696 D70 -3.13540 0.00000 0.00003 0.00008 0.00011 -3.13529 D71 3.13922 -0.00000 0.00010 -0.00007 0.00003 3.13924 D72 -0.00303 -0.00000 0.00011 -0.00009 0.00002 -0.00300 D73 3.13536 -0.00000 -0.00003 -0.00001 -0.00004 3.13531 D74 0.00278 0.00000 -0.00001 0.00006 0.00005 0.00282 D75 0.00274 0.00001 -0.00011 0.00016 0.00004 0.00278 D76 -3.12984 0.00001 -0.00009 0.00023 0.00014 -3.12971 D77 -3.14078 0.00000 -0.00003 -0.00001 -0.00004 -3.14082 D78 0.00134 0.00000 -0.00001 -0.00002 -0.00003 0.00131 D79 0.00144 -0.00000 -0.00004 0.00001 -0.00003 0.00141 D80 -3.13962 -0.00000 -0.00002 0.00000 -0.00002 -3.13964 D81 -0.00096 -0.00001 0.00004 -0.00014 -0.00010 -0.00105 D82 -3.14044 0.00000 0.00005 0.00000 0.00005 -3.14039 D83 3.13153 -0.00001 0.00002 -0.00021 -0.00018 3.13134 D84 -0.00796 -0.00000 0.00003 -0.00006 -0.00004 -0.00800 D85 -0.00186 -0.00001 0.00020 -0.00026 -0.00006 -0.00192 D86 3.12635 -0.00001 0.00014 -0.00022 -0.00008 3.12627 D87 -3.13416 -0.00001 0.00021 -0.00060 -0.00038 -3.13454 D88 -0.00595 -0.00001 0.00014 -0.00055 -0.00040 -0.00635 D89 3.06495 0.00000 0.00184 -0.00026 0.00157 3.06653 D90 -0.07735 0.00000 0.00183 -0.00010 0.00173 -0.07563 D91 -0.08635 0.00001 0.00183 0.00008 0.00191 -0.08444 D92 3.05453 0.00001 0.00182 0.00024 0.00207 3.05659 D93 -3.14133 -0.00000 -0.00001 -0.00006 -0.00006 -3.14139 D94 0.00057 0.00000 -0.00004 0.00002 -0.00002 0.00055 D95 -0.00027 -0.00000 -0.00002 -0.00006 -0.00008 -0.00035 D96 -3.14155 0.00000 -0.00005 0.00002 -0.00003 -3.14159 D97 3.14111 0.00001 0.00000 0.00012 0.00013 3.14124 D98 -0.00080 0.00000 0.00004 0.00005 0.00008 -0.00071 D99 -0.00256 0.00000 -0.00000 -0.00002 -0.00002 -0.00258 D100 3.13872 -0.00000 0.00003 -0.00009 -0.00006 3.13865 D101 3.13614 -0.00000 0.00012 0.00003 0.00016 3.13630 D102 -0.01006 -0.00001 0.00023 -0.00013 0.00011 -0.00995 D103 -0.00475 -0.00000 0.00013 -0.00013 0.00001 -0.00474 D104 3.13224 -0.00001 0.00024 -0.00028 -0.00004 3.13220 D105 -3.13629 0.00000 -0.00011 -0.00011 -0.00021 -3.13651 D106 0.00363 0.00001 0.00005 -0.00003 0.00001 0.00365 D107 0.00461 0.00000 -0.00012 0.00005 -0.00007 0.00454 D108 -3.13865 0.00001 0.00004 0.00012 0.00016 -3.13849 D109 0.00191 0.00000 -0.00006 0.00008 0.00001 0.00192 D110 3.14088 0.00000 -0.00001 0.00002 0.00001 3.14089 D111 -3.13516 0.00001 -0.00017 0.00023 0.00006 -3.13511 D112 0.00381 0.00001 -0.00012 0.00017 0.00005 0.00386 D113 -0.00164 0.00000 0.00003 0.00008 0.00011 -0.00153 D114 3.13964 0.00000 0.00006 0.00014 0.00020 3.13984 D115 -3.14155 -0.00000 -0.00012 0.00000 -0.00012 3.14151 D116 -0.00027 -0.00000 -0.00009 0.00006 -0.00003 -0.00030 D117 0.00117 0.00000 -0.00002 0.00005 0.00003 0.00120 D118 3.14101 0.00000 -0.00001 0.00008 0.00007 3.14108 D119 -3.13781 0.00000 -0.00008 0.00011 0.00003 -3.13777 D120 0.00204 0.00000 -0.00006 0.00013 0.00008 0.00211 D121 -0.00130 -0.00000 0.00004 -0.00013 -0.00009 -0.00139 D122 -3.14114 -0.00001 0.00002 -0.00015 -0.00013 -3.14128 D123 3.14060 -0.00000 0.00001 -0.00019 -0.00018 3.14042 D124 0.00076 -0.00000 -0.00001 -0.00021 -0.00022 0.00054 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.007261 0.001800 NO RMS Displacement 0.001798 0.001200 NO Predicted change in Energy=-5.443928D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751033 -1.739880 2.530201 2 9 0 -3.579946 -1.167189 1.737654 3 9 0 -7.061357 -1.178561 -1.407964 4 8 0 -0.921181 0.322272 -1.298225 5 7 0 -2.143414 2.071765 0.745757 6 7 0 1.561166 -1.010332 0.204825 7 7 0 -1.832553 2.816054 -0.350696 8 7 0 -3.457955 3.824463 0.842421 9 7 0 8.724282 0.886576 -1.621007 10 6 0 -1.588982 -0.196488 -0.159096 11 6 0 -0.887801 -1.554004 0.212786 12 6 0 -1.450771 0.814927 1.012347 13 6 0 -3.075395 -0.460509 -0.483122 14 6 0 -0.810246 -2.504201 -0.995639 15 6 0 0.483539 -1.378527 0.825821 16 6 0 -3.992637 -0.929905 0.458291 17 6 0 -3.577742 -0.245732 -1.771136 18 6 0 2.667093 -0.972198 1.034474 19 6 0 -5.327241 -1.179143 0.184128 20 6 0 -4.910754 -0.480254 -2.100768 21 6 0 -3.114015 2.692278 1.440802 22 6 0 2.413895 -1.338650 2.333082 23 6 0 -5.758775 -0.943433 -1.110340 24 6 0 3.972176 -0.569730 0.479450 25 6 0 -2.650271 3.852331 -0.248838 26 6 0 5.107243 -0.428411 1.296344 27 6 0 4.102286 -0.318244 -0.896384 28 6 0 6.330030 -0.055563 0.761994 29 6 0 5.321473 0.055835 -1.442315 30 6 0 6.446927 0.189463 -0.615918 31 6 0 7.705013 0.574628 -1.171402 32 1 0 -1.514172 -2.021763 0.974221 33 1 0 -0.393386 1.035823 1.159908 34 1 0 -1.859523 0.411353 1.935918 35 1 0 -0.175253 -2.086463 -1.775690 36 1 0 -1.803875 -2.684726 -1.409447 37 1 0 -0.392091 -3.463175 -0.682870 38 1 0 -1.095516 1.279981 -1.344340 39 1 0 -2.897321 0.107255 -2.533718 40 1 0 -5.996842 -1.541328 0.952626 41 1 0 -5.282242 -0.309687 -3.102835 42 1 0 -3.526991 2.296663 2.355704 43 1 0 3.094380 -1.406270 3.166598 44 1 0 -2.658416 4.645836 -0.980351 45 1 0 5.041135 -0.605807 2.362282 46 1 0 3.235115 -0.420946 -1.534276 47 1 0 7.195008 0.049664 1.404727 48 1 0 5.406471 0.244768 -2.505205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439986 0.000000 3 F 8.766850 4.692043 0.000000 4 O 4.658928 4.301638 6.321891 0.000000 5 N 5.107906 3.679444 6.276090 2.955071 0.000000 6 N 2.568253 5.367047 8.773670 3.193280 4.849313 7 N 5.977542 4.825020 6.664470 2.819106 1.361179 8 N 7.178168 5.072763 6.563459 4.825240 2.193015 9 N 9.365014 12.918691 15.921576 9.667346 11.185395 10 C 3.884591 2.916137 5.698335 1.418692 2.504222 11 C 2.844422 3.118091 6.393792 2.409291 3.873865 12 C 3.698494 2.998039 6.427330 2.421140 1.459612 13 C 5.035718 2.384494 4.154374 2.432649 2.964987 14 C 3.931072 4.114575 6.403415 2.844787 5.074373 15 C 1.762679 4.169893 7.871165 3.062274 4.337258 16 C 5.239396 1.365060 3.600247 3.753284 3.537271 17 C 6.282696 3.627767 3.624588 2.757461 3.709830 18 C 2.549082 6.289513 10.032489 4.471336 5.700004 19 C 6.539411 2.338082 2.354127 4.885180 4.584822 20 C 7.422153 4.120245 2.364890 4.147869 4.719500 21 C 5.980753 3.898808 6.219355 4.234115 1.345434 22 C 1.721903 6.025783 10.188299 5.202671 5.909280 23 C 7.501031 3.592831 1.356682 5.003961 5.060371 24 C 3.993820 7.679491 11.210346 5.282115 6.666998 25 C 7.110889 5.477776 6.790517 4.068450 2.101556 26 C 4.713695 8.729707 12.488027 6.605846 7.689346 27 C 4.999343 8.165509 11.208424 5.080054 6.886039 28 C 6.090048 10.019743 13.612461 7.547670 8.736420 29 C 6.316201 9.531173 12.444252 6.249998 8.035930 30 C 6.787019 10.388358 13.600462 7.400823 8.898942 31 C 8.210764 11.783328 14.871964 8.630816 10.144379 32 H 2.762550 2.362318 6.095659 3.318155 4.147905 33 H 3.300291 3.916786 7.480595 2.613454 2.075402 34 H 3.434527 2.343280 6.385018 3.368695 2.062534 35 H 4.418011 4.978010 6.955425 2.566395 5.246162 36 H 4.789688 3.919386 5.468972 3.135850 5.233011 37 H 3.821035 4.614424 7.086913 3.871461 5.978601 38 H 5.247988 4.654001 6.452886 0.974539 2.468505 39 H 6.508891 4.509412 4.501093 2.340471 3.896489 40 H 6.932675 2.568586 2.614800 5.856763 5.286411 41 H 8.377168 5.202255 2.606297 4.761811 5.507742 42 H 5.884353 3.518958 6.223675 4.903026 2.134665 43 H 2.451035 6.829763 11.140802 6.248778 6.737335 44 H 8.045227 6.482903 7.313846 4.670358 3.141738 45 H 4.440641 8.661890 12.689094 7.057609 7.835833 46 H 4.942694 7.596543 10.325080 4.228816 6.351436 47 H 6.781886 10.848558 14.582994 8.558784 9.577539 48 H 7.139135 10.037488 12.596688 6.442204 8.420656 6 7 8 9 10 6 N 0.000000 7 N 5.144624 0.000000 8 N 6.998096 2.254407 0.000000 9 N 7.631655 10.806634 12.771318 0.000000 10 C 3.273868 3.028439 4.545783 10.472518 0.000000 11 C 2.508602 4.506382 5.994168 10.085206 1.572514 12 C 3.613229 2.451153 3.621460 10.510537 1.553815 13 C 4.719457 3.506859 4.501600 11.930708 1.544061 14 C 3.048993 5.455839 7.102170 10.138820 2.575223 15 C 1.297106 4.933860 6.527385 8.889742 2.581205 16 C 5.560165 4.399162 4.799735 13.013190 2.587783 17 C 5.558544 3.799719 4.838545 12.354936 2.560520 18 C 1.383057 6.042877 7.782098 6.869946 4.487818 19 C 6.890506 5.334837 5.381790 14.316808 3.880463 20 C 6.890754 4.837739 5.413278 13.711768 3.858080 21 C 6.090507 2.206113 1.325970 12.360442 3.637358 22 C 2.316121 6.518937 7.959801 7.772222 4.851650 23 C 7.437450 5.488718 5.642685 14.607144 4.341655 24 C 2.466276 6.771082 8.639881 5.395855 5.610128 25 C 6.448837 1.323974 1.357931 11.834653 4.186564 26 C 3.755623 7.835818 9.573693 4.829400 6.856495 27 C 2.854634 6.733788 8.794470 4.831099 5.740117 28 C 4.895313 8.724220 10.529279 3.506959 7.973645 29 C 4.241426 7.745355 9.823489 3.507302 7.033115 30 C 5.097429 8.690173 10.651134 2.585057 8.058131 31 C 6.492531 9.831719 11.799524 1.156877 9.380710 32 H 3.327561 5.026057 6.162307 10.955345 2.149799 33 H 2.986504 2.742689 4.155586 9.533501 2.165135 34 H 4.088885 3.318421 3.924289 11.175620 2.198124 35 H 2.845286 5.367674 7.250496 9.384274 2.860772 36 H 4.090596 5.601817 7.083533 11.119399 2.793006 37 H 3.258782 6.450891 8.052063 10.144392 3.518257 38 H 3.834502 1.972326 4.103344 9.831569 1.956598 39 H 5.350395 3.638256 5.052748 11.683408 2.728157 40 H 7.613452 6.166582 5.937155 15.140336 4.740649 41 H 7.633070 5.407854 5.998689 14.135401 4.724255 42 H 6.438310 3.235040 2.151503 12.957479 4.036818 43 H 3.358513 7.380653 8.700314 7.737835 5.870068 44 H 7.155540 2.103953 2.153233 12.004511 5.026555 45 H 4.114419 8.143522 9.704215 5.626666 7.105163 46 H 2.484744 6.128645 8.274623 5.643411 5.021296 47 H 5.856922 9.603712 11.315959 3.492015 8.925504 48 H 4.868872 7.978527 10.129110 3.493077 7.391570 11 12 13 14 15 11 C 0.000000 12 C 2.562824 0.000000 13 C 2.542752 2.550013 0.000000 14 C 1.539214 3.931780 3.093582 0.000000 15 C 1.512342 2.930458 3.901551 2.501747 0.000000 16 C 3.176441 3.132490 1.395680 3.836656 4.513589 17 C 3.589332 3.660161 1.399093 3.655285 4.951910 18 C 3.694719 4.488999 5.961635 4.308165 2.230818 19 C 4.455330 4.437260 2.456108 4.852924 5.849503 20 C 4.763362 4.831196 2.446571 4.704449 6.202436 21 C 4.949239 2.544485 3.693649 6.184416 5.467362 22 C 3.929788 4.617129 6.231728 4.778491 2.449428 23 C 5.084274 5.114345 2.797704 5.190095 6.550153 24 C 4.965812 5.622243 7.113841 5.365597 3.597877 25 C 5.705073 3.500744 4.340070 6.659497 6.191731 26 C 6.195290 6.680875 8.373953 6.676733 4.743707 27 C 5.259119 5.980282 7.190975 5.377846 4.145542 28 C 7.392161 7.833345 9.496121 7.750397 5.994645 29 C 6.624654 7.243265 8.467235 6.659676 5.532400 30 C 7.584502 8.088021 9.545403 7.750263 6.332393 31 C 8.960106 9.415672 10.851840 9.056474 7.742958 32 H 1.091294 2.837654 2.645521 2.146767 2.103954 33 H 2.801552 1.090244 3.483063 4.165564 2.590308 34 H 2.788558 1.087627 2.844335 4.265614 3.150543 35 H 2.178365 4.221157 3.567252 1.089129 2.775435 36 H 2.179303 4.270520 2.724332 1.091387 3.454684 37 H 2.166302 4.721941 4.031876 1.091929 2.718205 38 H 3.240257 2.428262 2.773252 3.810907 3.777655 39 H 3.786982 3.894596 2.135184 3.679847 4.992420 40 H 5.162346 5.120767 3.429926 5.623490 6.483665 41 H 5.643826 5.734078 3.428676 5.408781 7.058398 42 H 5.136639 2.882852 3.983073 6.454495 5.650833 43 H 4.960302 5.498446 7.230563 5.811693 3.506636 44 H 6.557185 4.483873 5.147414 7.385052 7.030440 45 H 6.377436 6.781272 8.602063 7.008437 4.871292 46 H 4.618927 5.474505 6.397580 4.582033 3.749425 47 H 8.326121 8.688446 10.454924 8.738883 6.886123 48 H 7.088084 7.727874 8.748046 6.962988 6.161663 16 17 18 19 20 16 C 0.000000 17 C 2.368665 0.000000 18 C 6.684742 6.884560 0.000000 19 C 1.385083 2.784791 8.042095 0.000000 20 C 2.755704 1.393046 8.215565 2.425419 0.000000 21 C 3.854545 4.377613 6.856727 4.633088 5.082907 22 C 6.687717 7.344303 1.372873 8.035461 8.605019 23 C 2.362209 2.383347 8.694614 1.384712 1.383699 24 C 7.972981 7.884882 1.474203 9.324042 9.250512 25 C 5.017146 4.468972 7.293650 5.715712 5.225965 26 C 9.152138 9.212587 2.513685 10.520412 10.578436 27 C 8.230252 7.730024 2.493120 9.530196 9.094595 28 C 10.364080 10.228238 3.785706 11.725542 11.607368 29 C 9.557020 8.910393 3.773204 10.842767 10.267396 30 C 10.554212 10.100391 4.284903 11.880412 11.473892 31 C 11.906071 11.328425 5.713072 13.219410 12.693859 32 H 2.757014 3.866471 4.311403 3.984188 4.834106 33 H 4.160644 4.513704 3.662569 5.495557 5.773829 34 H 2.921050 4.138392 4.818409 4.198038 5.138075 35 H 4.571730 3.868494 4.149402 5.586332 5.011043 36 H 3.370240 3.037452 5.375413 4.149743 3.871733 37 H 4.547927 4.656676 4.302656 5.506741 5.597014 38 H 4.065266 2.944724 4.988817 5.127476 4.269268 39 H 3.350751 1.081251 6.697755 3.866008 2.141617 40 H 2.152915 3.866458 8.682994 1.081727 3.410086 41 H 3.837886 2.163986 8.985999 3.400310 1.082236 42 H 3.771969 4.847387 7.127256 4.476369 5.430121 43 H 7.601820 8.381245 2.217418 8.937025 9.627295 44 H 5.910899 5.039637 7.998929 6.512221 5.710092 45 H 9.237925 9.565554 2.744702 10.610197 10.907551 46 H 7.514636 6.819225 2.687937 8.765941 8.165758 47 H 11.270257 11.235013 4.656533 12.641462 12.614229 48 H 9.924989 9.027488 4.638376 11.156730 10.350573 21 22 23 24 25 21 C 0.000000 22 C 6.899445 0.000000 23 C 5.169282 8.877268 0.000000 24 C 7.859962 2.540754 9.867041 0.000000 25 C 2.101348 7.697946 5.779648 7.996364 0.000000 26 C 8.794808 3.026134 11.141262 1.405583 8.993962 27 C 8.160924 3.784355 9.883175 1.404668 7.963042 28 C 9.859077 4.410300 12.265119 2.429748 9.845772 29 C 9.296272 4.965101 11.130168 2.430044 8.909909 30 C 10.094840 5.224661 12.268132 2.810799 9.813784 31 C 11.329582 6.628573 13.549237 4.238978 10.900751 32 H 4.999938 4.212226 4.850242 5.696772 6.106683 33 H 3.197588 3.859441 6.152957 4.700953 3.874379 34 H 2.649814 4.634905 5.130235 6.090364 4.151960 35 H 6.466724 4.913748 5.738025 4.958558 6.612584 36 H 6.225156 5.797243 4.331604 6.434587 6.693020 37 H 7.057511 4.634990 5.944167 5.363753 7.668402 38 H 3.718325 5.718097 5.171490 5.694660 3.199120 39 H 4.746168 7.347475 3.364204 7.531765 4.394007 40 H 5.145136 8.525680 2.161015 10.027423 6.460233 41 H 5.861539 9.478316 2.144471 9.926965 5.691657 42 H 1.078937 6.964922 5.243334 8.244637 3.157907 43 H 7.636795 1.078138 9.843006 2.948065 8.504064 44 H 3.144192 8.515941 6.392891 8.561419 1.079272 45 H 8.844940 2.727692 11.349500 2.165417 9.265563 46 H 7.671683 4.058700 9.019023 2.149532 7.385866 47 H 10.642400 5.064416 13.233001 3.409756 10.682887 48 H 9.703607 5.905231 11.314601 3.410099 9.111356 26 27 28 29 30 26 C 0.000000 27 C 2.414567 0.000000 28 C 1.385552 2.789635 0.000000 29 C 2.789381 1.387225 2.426639 0.000000 30 C 2.415216 2.415320 1.404402 1.402652 0.000000 31 C 3.720789 3.721894 2.454739 2.454343 1.428179 32 H 6.818040 6.160011 8.089653 7.542022 8.414104 33 H 5.693814 5.125710 6.823033 6.355436 7.117567 34 H 7.046281 6.640588 8.286428 7.943901 8.692422 35 H 6.331768 4.711381 7.272077 5.908856 7.097758 36 H 7.757307 6.383275 8.819754 7.634287 8.773048 37 H 6.585572 5.489591 7.673745 6.753148 7.753607 38 H 6.954569 5.456384 7.833202 6.533444 7.655604 39 H 8.889846 7.201139 9.799604 8.291103 9.539375 40 H 11.165009 10.339591 12.417552 11.678653 12.661096 41 H 11.283097 9.640428 12.241174 10.739167 12.000304 42 H 9.115824 8.695957 10.258350 9.886434 10.618374 43 H 2.916448 4.325216 4.251583 5.323511 5.300316 44 H 9.551794 8.387862 10.292283 9.217384 10.143931 45 H 1.082618 3.403386 2.127191 3.871862 3.387976 46 H 3.393719 1.081406 3.871028 2.142117 3.395838 47 H 2.144544 3.872390 1.082758 3.408199 2.159207 48 H 3.872272 2.146203 3.408483 1.082893 2.157548 31 32 33 34 35 31 C 0.000000 32 H 9.815208 0.000000 33 H 8.439892 3.261820 0.000000 34 H 10.057954 2.638974 1.772487 0.000000 35 H 8.339374 3.059232 4.291153 4.780365 0.000000 36 H 10.054800 2.491049 4.736407 4.558538 1.773263 37 H 9.061215 2.466310 4.861771 4.901365 1.771048 38 H 8.830444 4.056170 2.612252 3.478264 3.516518 39 H 10.699711 4.330295 4.557938 4.598603 3.577242 40 H 14.026032 4.508394 6.171174 4.679448 6.452270 41 H 13.159834 5.809643 6.624371 6.133836 5.567728 42 H 11.898058 4.960720 3.583172 2.551679 6.893066 43 H 6.633259 5.140437 4.706924 5.418439 5.964844 44 H 11.136063 7.041770 4.768990 5.203240 7.219593 45 H 4.580022 6.848626 5.802988 6.988238 6.820986 46 H 4.593781 5.604543 4.748350 6.220153 3.803004 47 H 2.678084 8.962475 7.656120 9.077308 8.306554 48 H 2.677897 8.070866 6.906314 8.517394 6.092822 36 37 38 39 40 36 H 0.000000 37 H 1.768341 0.000000 38 H 4.028016 4.840443 0.000000 39 H 3.202307 4.738121 2.456910 0.000000 40 H 4.946486 6.146672 6.104002 4.947671 0.000000 41 H 4.539539 6.301928 4.811239 2.487083 4.298181 42 H 6.477633 7.227467 4.542691 5.394111 4.774827 43 H 6.824041 5.586121 6.717123 8.407427 9.357897 44 H 7.392666 8.425010 3.728823 4.802993 7.291261 45 H 8.087150 6.852551 7.413078 9.354055 11.166882 46 H 5.525550 4.810060 4.656565 6.235756 9.626472 47 H 9.817146 8.617551 8.820649 10.833733 13.295133 48 H 7.859499 7.119907 6.685441 8.304980 12.049162 41 42 43 44 45 41 H 0.000000 42 H 6.298382 0.000000 43 H 10.520270 7.629667 0.000000 44 H 5.995549 4.171606 9.323081 0.000000 45 H 11.684490 9.046389 2.253335 9.901314 0.000000 46 H 8.661301 8.260958 4.805089 7.791844 4.298726 47 H 13.271361 10.996119 4.694580 11.131189 2.446574 48 H 10.719756 10.375233 6.343583 9.313270 4.954733 46 47 48 46 H 0.000000 47 H 4.953783 0.000000 48 H 2.469953 4.304010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2701133 0.0614577 0.0587310 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 3072.7510625728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.05D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.63D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-12418.chk" B after Tr= 0.000005 0.000118 -0.000208 Rot= 1.000000 0.000023 0.000010 -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= 42503088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1640 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3262 502. Error on total polarization charges = 0.02052 SCF Done: E(RB3LYP) = -1795.82344929 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000030035 -0.000004795 0.000060983 2 9 0.000033765 -0.000002792 0.000000073 3 9 0.000098595 0.000014033 0.000022625 4 8 -0.000037714 -0.000001220 0.000016960 5 7 0.000091146 -0.000009123 -0.000067143 6 7 0.000052243 0.000005829 -0.000068350 7 7 -0.000022409 -0.000006119 0.000051849 8 7 -0.000042488 0.000039858 0.000051573 9 7 0.000086243 0.000019960 -0.000034182 10 6 -0.000024584 0.000037282 -0.000076086 11 6 0.000009101 -0.000020772 0.000002434 12 6 -0.000032583 -0.000028796 0.000026829 13 6 0.000047234 -0.000001501 0.000123624 14 6 -0.000006424 0.000043635 0.000024338 15 6 -0.000044821 -0.000001318 -0.000010610 16 6 0.000003778 0.000013595 -0.000058066 17 6 -0.000002151 -0.000008203 -0.000014929 18 6 -0.000003461 -0.000010435 0.000008833 19 6 0.000060628 0.000009722 0.000002749 20 6 0.000078318 0.000027359 -0.000007322 21 6 -0.000047723 0.000029721 -0.000024110 22 6 0.000010726 0.000012050 -0.000034013 23 6 -0.000193277 -0.000039405 -0.000012452 24 6 -0.000014601 0.000015859 0.000001224 25 6 0.000014395 -0.000038330 -0.000025888 26 6 -0.000045474 -0.000031751 0.000024913 27 6 0.000000611 -0.000008585 0.000062787 28 6 0.000082569 0.000027104 -0.000027648 29 6 -0.000007549 0.000010484 -0.000057354 30 6 0.000007652 -0.000007793 0.000035792 31 6 -0.000094081 -0.000019542 0.000036127 32 1 -0.000036113 0.000013094 -0.000013014 33 1 0.000002701 -0.000008123 -0.000007590 34 1 0.000007560 -0.000006435 0.000015216 35 1 0.000005618 -0.000003354 -0.000010326 36 1 -0.000001026 0.000000031 0.000003392 37 1 0.000007546 -0.000003310 0.000006860 38 1 -0.000003417 -0.000036552 0.000015616 39 1 -0.000017344 -0.000004643 -0.000017639 40 1 -0.000008281 0.000000596 -0.000004606 41 1 0.000000364 0.000001701 -0.000001829 42 1 0.000017050 -0.000008255 -0.000005246 43 1 -0.000020368 -0.000006698 0.000002751 44 1 0.000006313 -0.000003513 0.000002359 45 1 -0.000017476 0.000008139 -0.000024151 46 1 -0.000020146 -0.000000499 -0.000007806 47 1 -0.000012558 -0.000003289 -0.000013112 48 1 0.000001878 -0.000004900 0.000023563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193277 RMS 0.000036405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106204 RMS 0.000019972 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 20 21 22 23 24 25 26 27 28 29 DE= -6.40D-07 DEPred=-5.44D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 7.01D-03 DXMaxT set to 1.53D-01 ITU= 0 0 0 0 0 1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00031 0.00244 0.00329 0.00425 0.00556 Eigenvalues --- 0.00677 0.00885 0.01327 0.01484 0.01511 Eigenvalues --- 0.01599 0.01756 0.01769 0.01982 0.02048 Eigenvalues --- 0.02090 0.02111 0.02121 0.02144 0.02154 Eigenvalues --- 0.02162 0.02164 0.02173 0.02194 0.02195 Eigenvalues --- 0.02228 0.02242 0.02281 0.02284 0.02301 Eigenvalues --- 0.02390 0.02467 0.02475 0.02899 0.03738 Eigenvalues --- 0.04711 0.04864 0.04937 0.05347 0.05457 Eigenvalues --- 0.05504 0.05622 0.05906 0.06003 0.06472 Eigenvalues --- 0.07227 0.07957 0.08979 0.09456 0.12558 Eigenvalues --- 0.12996 0.14404 0.15625 0.15689 0.15946 Eigenvalues --- 0.15997 0.16003 0.16010 0.16016 0.16021 Eigenvalues --- 0.16031 0.16054 0.16123 0.16356 0.17308 Eigenvalues --- 0.18052 0.19134 0.19381 0.20569 0.21845 Eigenvalues --- 0.22123 0.22489 0.22859 0.23498 0.23842 Eigenvalues --- 0.23965 0.24393 0.24612 0.24904 0.24993 Eigenvalues --- 0.25073 0.25514 0.25762 0.26075 0.26317 Eigenvalues --- 0.26652 0.27227 0.27627 0.28690 0.30608 Eigenvalues --- 0.31269 0.31787 0.32481 0.34252 0.34569 Eigenvalues --- 0.34697 0.34855 0.34987 0.35049 0.35396 Eigenvalues --- 0.35552 0.35630 0.35692 0.35725 0.35775 Eigenvalues --- 0.35788 0.35857 0.36023 0.36145 0.36428 Eigenvalues --- 0.36599 0.38683 0.40597 0.41048 0.41681 Eigenvalues --- 0.42310 0.42710 0.44007 0.44594 0.45427 Eigenvalues --- 0.45674 0.45940 0.46489 0.46928 0.47447 Eigenvalues --- 0.47742 0.47917 0.48499 0.49552 0.50244 Eigenvalues --- 0.51108 0.51985 0.53347 0.54390 0.59943 Eigenvalues --- 0.62704 0.64166 1.30393 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-5.83987540D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.42762 -0.44555 -0.04796 0.72484 -0.98853 RFO-DIIS coefs: 0.19997 0.14168 -0.01208 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00163195 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33098 0.00005 0.00009 0.00013 0.00022 3.33120 R2 3.25393 -0.00002 -0.00002 -0.00002 -0.00004 3.25389 R3 2.57959 0.00001 -0.00001 0.00007 0.00006 2.57965 R4 2.56376 -0.00010 -0.00010 -0.00021 -0.00031 2.56345 R5 2.68094 -0.00006 -0.00002 -0.00015 -0.00018 2.68076 R6 1.84161 -0.00004 -0.00004 -0.00005 -0.00008 1.84153 R7 2.57226 -0.00006 -0.00004 -0.00011 -0.00014 2.57211 R8 2.75827 0.00000 -0.00002 -0.00002 -0.00004 2.75823 R9 2.54250 0.00005 0.00003 0.00008 0.00012 2.54262 R10 2.45117 0.00005 0.00012 -0.00001 0.00011 2.45129 R11 2.61360 -0.00000 0.00003 -0.00001 0.00002 2.61362 R12 2.50195 -0.00001 -0.00002 -0.00002 -0.00004 2.50191 R13 2.50572 0.00000 0.00005 -0.00006 -0.00001 2.50571 R14 2.56612 0.00004 0.00008 0.00005 0.00013 2.56625 R15 2.18618 0.00009 0.00007 0.00001 0.00008 2.18626 R16 2.97162 -0.00004 0.00006 0.00000 0.00006 2.97168 R17 2.93628 -0.00002 0.00005 -0.00007 -0.00001 2.93627 R18 2.91785 -0.00011 -0.00013 -0.00021 -0.00034 2.91751 R19 2.90869 -0.00004 -0.00006 -0.00009 -0.00015 2.90855 R20 2.85791 -0.00001 -0.00002 -0.00006 -0.00007 2.85784 R21 2.06225 0.00001 -0.00007 0.00004 -0.00002 2.06222 R22 2.06026 -0.00000 -0.00001 0.00001 -0.00000 2.06026 R23 2.05532 0.00001 -0.00002 0.00003 0.00001 2.05533 R24 2.63745 -0.00008 -0.00007 -0.00012 -0.00019 2.63726 R25 2.64390 0.00002 0.00007 0.00004 0.00010 2.64401 R26 2.05815 0.00001 0.00003 -0.00001 0.00002 2.05817 R27 2.06242 -0.00000 -0.00003 0.00003 -0.00000 2.06242 R28 2.06345 0.00001 -0.00001 0.00003 0.00003 2.06347 R29 2.61743 -0.00001 -0.00005 0.00002 -0.00003 2.61739 R30 2.63248 -0.00003 -0.00006 -0.00003 -0.00009 2.63238 R31 2.04327 0.00000 -0.00002 0.00001 -0.00001 2.04326 R32 2.59435 -0.00002 -0.00003 -0.00004 -0.00007 2.59428 R33 2.78584 -0.00004 0.00006 -0.00008 -0.00002 2.78582 R34 2.61673 0.00002 0.00005 -0.00001 0.00005 2.61677 R35 2.04417 0.00000 0.00001 -0.00000 0.00001 2.04418 R36 2.61481 0.00005 0.00007 0.00009 0.00016 2.61497 R37 2.04513 0.00000 0.00002 -0.00000 0.00002 2.04515 R38 2.03890 -0.00001 -0.00004 0.00001 -0.00002 2.03887 R39 2.03739 -0.00001 0.00002 -0.00002 -0.00000 2.03738 R40 2.65617 -0.00002 0.00004 -0.00009 -0.00005 2.65612 R41 2.65444 -0.00004 0.00003 -0.00009 -0.00006 2.65437 R42 2.03953 -0.00000 -0.00001 -0.00000 -0.00001 2.03952 R43 2.61831 0.00006 0.00008 0.00007 0.00015 2.61846 R44 2.04585 -0.00002 -0.00010 0.00002 -0.00009 2.04577 R45 2.62148 0.00002 -0.00002 0.00004 0.00002 2.62150 R46 2.04356 0.00002 0.00000 0.00004 0.00004 2.04360 R47 2.65393 -0.00002 -0.00000 -0.00007 -0.00008 2.65386 R48 2.04612 -0.00002 -0.00003 -0.00002 -0.00006 2.04606 R49 2.65063 0.00002 0.00007 0.00001 0.00008 2.65071 R50 2.04637 -0.00002 -0.00003 -0.00004 -0.00007 2.04630 R51 2.69887 -0.00001 -0.00005 0.00005 -0.00001 2.69886 A1 1.55889 -0.00001 0.00000 -0.00005 -0.00005 1.55883 A2 1.88929 -0.00003 -0.00001 -0.00000 -0.00002 1.88927 A3 2.10550 0.00002 0.00004 0.00000 0.00004 2.10554 A4 1.90572 -0.00002 -0.00004 0.00001 -0.00003 1.90569 A5 2.27196 -0.00000 0.00000 -0.00002 -0.00001 2.27195 A6 1.96596 -0.00004 -0.00011 0.00001 -0.00010 1.96586 A7 1.79769 0.00002 0.00006 -0.00003 0.00003 1.79772 A8 1.79866 -0.00005 -0.00006 -0.00008 -0.00014 1.79852 A9 1.87095 0.00002 -0.00000 0.00013 0.00013 1.87108 A10 1.90230 0.00001 0.00016 -0.00005 0.00010 1.90240 A11 1.92534 -0.00001 -0.00001 0.00003 0.00003 1.92537 A12 1.92194 -0.00002 -0.00013 0.00003 -0.00010 1.92184 A13 1.90844 -0.00001 0.00000 -0.00011 -0.00010 1.90834 A14 1.93386 0.00001 -0.00002 -0.00003 -0.00005 1.93381 A15 1.94951 0.00001 0.00004 -0.00006 -0.00001 1.94950 A16 1.98234 -0.00000 -0.00003 0.00001 -0.00001 1.98232 A17 1.85365 -0.00002 -0.00013 -0.00007 -0.00020 1.85345 A18 1.92216 -0.00001 -0.00006 0.00001 -0.00004 1.92212 A19 1.88820 0.00000 0.00000 0.00000 0.00000 1.88821 A20 1.86227 0.00002 0.00018 0.00011 0.00028 1.86255 A21 1.96123 -0.00003 0.00002 -0.00017 -0.00016 1.96107 A22 1.88651 0.00001 -0.00004 0.00001 -0.00003 1.88648 A23 1.87158 0.00002 0.00004 0.00011 0.00015 1.87173 A24 1.89673 -0.00000 -0.00002 -0.00007 -0.00009 1.89664 A25 1.94468 0.00001 0.00008 0.00007 0.00015 1.94483 A26 1.90154 -0.00001 -0.00007 0.00005 -0.00002 1.90152 A27 2.15151 -0.00002 0.00005 0.00004 0.00009 2.15160 A28 2.10899 0.00001 -0.00002 0.00000 -0.00002 2.10897 A29 2.02264 0.00001 -0.00003 -0.00004 -0.00007 2.02257 A30 1.93360 0.00001 0.00018 -0.00005 0.00013 1.93373 A31 1.93255 -0.00000 -0.00000 0.00001 0.00000 1.93255 A32 1.91407 -0.00001 -0.00012 0.00003 -0.00008 1.91399 A33 1.89937 -0.00000 0.00001 0.00001 0.00002 1.89939 A34 1.89519 -0.00000 -0.00005 -0.00002 -0.00007 1.89511 A35 1.88808 0.00001 -0.00003 0.00002 -0.00001 1.88807 A36 1.97690 0.00001 0.00001 -0.00001 0.00001 1.97691 A37 2.10107 0.00001 0.00012 0.00004 0.00016 2.10123 A38 2.20459 -0.00001 -0.00014 -0.00004 -0.00017 2.20442 A39 2.08512 -0.00005 -0.00006 -0.00009 -0.00014 2.08498 A40 2.03257 0.00003 0.00003 0.00003 0.00007 2.03264 A41 2.16549 0.00001 0.00003 0.00005 0.00008 2.16557 A42 2.13598 -0.00000 0.00002 -0.00001 0.00001 2.13599 A43 2.06400 0.00003 0.00014 0.00007 0.00021 2.06421 A44 2.08317 -0.00002 -0.00016 -0.00006 -0.00022 2.08295 A45 1.99608 0.00003 0.00010 -0.00002 0.00009 1.99617 A46 2.08240 -0.00001 0.00003 -0.00003 -0.00001 2.08239 A47 2.20467 -0.00002 -0.00013 0.00005 -0.00008 2.20459 A48 2.04282 0.00002 0.00004 0.00006 0.00011 2.04293 A49 2.11306 0.00000 0.00003 -0.00001 0.00003 2.11309 A50 2.12730 -0.00002 -0.00008 -0.00006 -0.00014 2.12716 A51 2.06398 0.00001 0.00002 0.00009 0.00011 2.06409 A52 2.11886 -0.00001 -0.00003 -0.00003 -0.00007 2.11879 A53 2.10035 -0.00000 0.00001 -0.00006 -0.00004 2.10030 A54 1.92601 0.00003 0.00004 0.00003 0.00007 1.92608 A55 2.14727 -0.00003 -0.00013 -0.00007 -0.00019 2.14708 A56 2.20989 0.00000 0.00008 0.00004 0.00012 2.21001 A57 1.92686 0.00002 -0.00001 0.00007 0.00006 1.92692 A58 2.10181 -0.00003 -0.00004 -0.00012 -0.00016 2.10165 A59 2.25444 0.00001 0.00005 0.00005 0.00010 2.25454 A60 2.06552 0.00002 0.00005 0.00008 0.00013 2.06565 A61 2.08222 0.00002 0.00003 0.00008 0.00011 2.08233 A62 2.13545 -0.00004 -0.00008 -0.00016 -0.00024 2.13521 A63 2.12180 0.00000 0.00000 0.00004 0.00005 2.12184 A64 2.09398 -0.00001 -0.00005 -0.00003 -0.00008 2.09390 A65 2.06741 0.00001 0.00005 -0.00002 0.00003 2.06744 A66 1.99667 0.00002 -0.00000 0.00007 0.00006 1.99674 A67 2.12701 -0.00002 -0.00005 -0.00002 -0.00007 2.12694 A68 2.15950 -0.00000 0.00005 -0.00005 0.00001 2.15950 A69 2.11250 0.00000 -0.00002 0.00002 0.00000 2.11250 A70 2.10185 -0.00002 -0.00009 -0.00005 -0.00015 2.10170 A71 2.06883 0.00002 0.00011 0.00004 0.00015 2.06898 A72 2.11198 0.00001 0.00003 0.00001 0.00004 2.11201 A73 2.07886 -0.00001 0.00013 -0.00009 0.00004 2.07890 A74 2.09235 0.00000 -0.00016 0.00009 -0.00007 2.09228 A75 2.09300 -0.00002 -0.00011 0.00003 -0.00008 2.09292 A76 2.09699 0.00001 0.00004 0.00001 0.00005 2.09704 A77 2.09319 0.00001 0.00007 -0.00004 0.00003 2.09322 A78 2.09325 -0.00001 -0.00013 0.00004 -0.00009 2.09316 A79 2.09706 0.00001 0.00006 0.00004 0.00010 2.09716 A80 2.09288 0.00000 0.00007 -0.00007 -0.00001 2.09287 A81 2.08822 0.00001 0.00018 -0.00008 0.00010 2.08832 A82 2.09669 -0.00001 -0.00011 0.00002 -0.00009 2.09660 A83 2.09827 0.00000 -0.00007 0.00006 -0.00001 2.09826 A84 3.14125 -0.00001 -0.00004 -0.00008 -0.00011 3.14113 A85 3.14163 0.00001 0.00005 0.00012 0.00018 3.14180 D1 0.01024 0.00000 0.00003 0.00038 0.00041 0.01065 D2 3.11618 0.00000 -0.00005 0.00036 0.00031 3.11649 D3 -0.00433 0.00000 0.00005 -0.00034 -0.00030 -0.00462 D4 -3.13387 -0.00000 0.00032 -0.00012 0.00020 -3.13367 D5 -2.77432 -0.00000 0.00031 0.00024 0.00055 -2.77377 D6 -0.69449 -0.00001 0.00023 0.00032 0.00056 -0.69393 D7 1.43246 0.00001 0.00031 0.00027 0.00058 1.43304 D8 -3.14133 -0.00001 -0.00039 -0.00045 -0.00084 3.14101 D9 -0.00323 -0.00000 -0.00000 -0.00011 -0.00011 -0.00334 D10 -1.00731 0.00001 -0.00081 0.00040 -0.00041 -1.00772 D11 1.08556 -0.00001 -0.00086 0.00022 -0.00063 1.08493 D12 3.13323 0.00000 -0.00094 0.00035 -0.00059 3.13264 D13 2.13859 -0.00000 -0.00129 -0.00002 -0.00131 2.13728 D14 -2.05172 -0.00001 -0.00134 -0.00020 -0.00154 -2.05326 D15 -0.00405 -0.00001 -0.00143 -0.00007 -0.00150 -0.00555 D16 -0.00030 -0.00001 0.00013 -0.00038 -0.00025 -0.00055 D17 -3.13695 0.00000 0.00020 -0.00001 0.00019 -3.13677 D18 3.13737 0.00000 0.00057 0.00000 0.00057 3.13794 D19 0.00071 0.00001 0.00064 0.00037 0.00101 0.00172 D20 -0.01317 -0.00000 -0.00010 -0.00031 -0.00041 -0.01358 D21 -3.11659 -0.00001 -0.00002 -0.00028 -0.00031 -3.11689 D22 0.00992 0.00001 0.00014 0.00003 0.00017 0.01009 D23 -3.13997 0.00001 0.00007 0.00016 0.00023 -3.13973 D24 0.00582 0.00001 -0.00013 0.00057 0.00045 0.00627 D25 -3.13885 -0.00000 0.00003 -0.00023 -0.00019 -3.13905 D26 0.00360 0.00001 -0.00019 0.00068 0.00049 0.00409 D27 3.14004 0.00000 -0.00027 0.00030 0.00003 3.14007 D28 -0.00603 -0.00001 0.00020 -0.00080 -0.00059 -0.00663 D29 3.13871 0.00000 0.00004 0.00002 0.00006 3.13877 D30 -0.92006 0.00001 -0.00018 0.00017 -0.00001 -0.92007 D31 1.26683 0.00000 -0.00024 0.00015 -0.00009 1.26674 D32 -2.97501 0.00001 -0.00013 0.00024 0.00012 -2.97490 D33 -2.98720 -0.00000 -0.00029 0.00014 -0.00015 -2.98735 D34 -0.80031 -0.00001 -0.00036 0.00012 -0.00023 -0.80054 D35 1.24103 -0.00000 -0.00024 0.00022 -0.00003 1.24101 D36 1.16722 0.00001 -0.00019 0.00023 0.00004 1.16726 D37 -2.92908 -0.00000 -0.00025 0.00021 -0.00004 -2.92911 D38 -0.88774 0.00001 -0.00013 0.00030 0.00017 -0.88757 D39 1.14394 -0.00001 -0.00000 -0.00015 -0.00015 1.14379 D40 -0.94299 -0.00000 0.00006 -0.00002 0.00004 -0.94295 D41 -3.03835 -0.00000 0.00011 -0.00008 0.00003 -3.03831 D42 -3.09147 0.00001 0.00001 -0.00001 0.00001 -3.09146 D43 1.10479 0.00001 0.00007 0.00013 0.00020 1.10499 D44 -0.99057 0.00001 0.00013 0.00007 0.00019 -0.99038 D45 -0.97784 -0.00001 -0.00008 -0.00014 -0.00022 -0.97806 D46 -3.06477 -0.00001 -0.00002 -0.00000 -0.00003 -3.06480 D47 1.12306 -0.00001 0.00003 -0.00007 -0.00004 1.12302 D48 -3.10253 -0.00001 -0.00024 -0.00006 -0.00030 -3.10283 D49 0.04881 -0.00000 -0.00017 0.00017 0.00001 0.04882 D50 1.12723 -0.00002 -0.00024 -0.00018 -0.00042 1.12682 D51 -2.00461 -0.00001 -0.00016 0.00006 -0.00011 -2.00472 D52 -0.99435 0.00001 -0.00006 -0.00013 -0.00019 -0.99454 D53 2.15699 0.00001 0.00001 0.00011 0.00012 2.15711 D54 1.12859 0.00000 -0.00005 -0.00016 -0.00022 1.12837 D55 -0.98052 0.00000 -0.00018 -0.00015 -0.00034 -0.98086 D56 -3.06283 0.00000 -0.00007 -0.00020 -0.00027 -3.06310 D57 -1.09124 0.00001 -0.00000 -0.00015 -0.00015 -1.09139 D58 3.08284 0.00000 -0.00014 -0.00014 -0.00027 3.08257 D59 1.00054 0.00001 -0.00003 -0.00018 -0.00021 1.00033 D60 -3.12050 -0.00001 -0.00018 -0.00028 -0.00047 -3.12097 D61 1.05358 -0.00001 -0.00032 -0.00027 -0.00059 1.05299 D62 -1.02873 -0.00001 -0.00021 -0.00032 -0.00052 -1.02926 D63 1.92064 -0.00001 -0.00071 -0.00001 -0.00073 1.91991 D64 -1.26161 -0.00001 -0.00080 -0.00004 -0.00084 -1.26245 D65 -2.16112 -0.00000 -0.00072 -0.00007 -0.00079 -2.16191 D66 0.93982 -0.00000 -0.00081 -0.00010 -0.00090 0.93891 D67 -0.11567 0.00000 -0.00065 -0.00000 -0.00065 -0.11632 D68 2.98527 0.00001 -0.00073 -0.00003 -0.00076 2.98450 D69 0.00696 -0.00000 0.00009 0.00003 0.00012 0.00708 D70 -3.13529 0.00000 0.00012 0.00009 0.00020 -3.13509 D71 3.13924 -0.00001 0.00002 -0.00020 -0.00017 3.13907 D72 -0.00300 -0.00000 0.00005 -0.00014 -0.00009 -0.00309 D73 3.13531 -0.00000 -0.00004 -0.00006 -0.00010 3.13521 D74 0.00282 -0.00000 -0.00003 -0.00005 -0.00008 0.00274 D75 0.00278 0.00001 0.00002 0.00016 0.00018 0.00297 D76 -3.12971 0.00001 0.00004 0.00017 0.00020 -3.12950 D77 -3.14082 0.00001 -0.00004 0.00010 0.00006 -3.14076 D78 0.00131 0.00000 -0.00002 0.00009 0.00007 0.00138 D79 0.00141 -0.00000 -0.00006 0.00005 -0.00002 0.00140 D80 -3.13964 -0.00000 -0.00004 0.00003 -0.00001 -3.13965 D81 -0.00105 -0.00000 -0.00007 -0.00009 -0.00016 -0.00122 D82 -3.14039 -0.00000 0.00002 -0.00007 -0.00005 -3.14044 D83 3.13134 -0.00000 -0.00009 -0.00010 -0.00018 3.13116 D84 -0.00800 -0.00000 0.00001 -0.00008 -0.00007 -0.00806 D85 -0.00192 -0.00000 -0.00011 0.00026 0.00014 -0.00178 D86 3.12627 -0.00000 -0.00042 0.00001 -0.00042 3.12585 D87 -3.13454 -0.00000 -0.00004 0.00012 0.00008 -3.13447 D88 -0.00635 -0.00000 -0.00035 -0.00013 -0.00048 -0.00683 D89 3.06653 0.00001 -0.00150 -0.00001 -0.00151 3.06501 D90 -0.07563 0.00000 -0.00155 -0.00014 -0.00169 -0.07731 D91 -0.08444 0.00001 -0.00158 0.00014 -0.00145 -0.08589 D92 3.05659 0.00000 -0.00163 0.00001 -0.00162 3.05497 D93 -3.14139 -0.00000 -0.00006 0.00000 -0.00006 -3.14145 D94 0.00055 0.00000 0.00001 0.00003 0.00004 0.00059 D95 -0.00035 -0.00000 -0.00009 0.00002 -0.00006 -0.00041 D96 -3.14159 0.00000 -0.00002 0.00005 0.00003 -3.14155 D97 3.14124 0.00000 0.00013 0.00002 0.00015 3.14138 D98 -0.00071 0.00000 0.00006 -0.00001 0.00005 -0.00066 D99 -0.00258 0.00000 0.00003 -0.00000 0.00003 -0.00255 D100 3.13865 -0.00000 -0.00004 -0.00003 -0.00007 3.13858 D101 3.13630 -0.00000 -0.00017 -0.00014 -0.00031 3.13598 D102 -0.00995 -0.00001 -0.00047 -0.00015 -0.00062 -0.01056 D103 -0.00474 -0.00000 -0.00013 -0.00002 -0.00014 -0.00489 D104 3.13220 -0.00000 -0.00043 -0.00002 -0.00045 3.13175 D105 -3.13651 0.00000 0.00018 0.00012 0.00031 -3.13620 D106 0.00365 0.00000 0.00015 0.00009 0.00024 0.00389 D107 0.00454 0.00000 0.00014 -0.00000 0.00014 0.00468 D108 -3.13849 0.00000 0.00011 -0.00004 0.00007 -3.13841 D109 0.00192 -0.00000 -0.00000 0.00002 0.00002 0.00194 D110 3.14089 0.00000 -0.00005 0.00006 0.00001 3.14089 D111 -3.13511 0.00000 0.00029 0.00002 0.00031 -3.13479 D112 0.00386 0.00000 0.00024 0.00007 0.00031 0.00416 D113 -0.00153 -0.00000 -0.00003 0.00002 -0.00000 -0.00153 D114 3.13984 -0.00000 -0.00005 -0.00004 -0.00009 3.13975 D115 3.14151 0.00000 0.00000 0.00006 0.00006 3.14158 D116 -0.00030 -0.00000 -0.00002 -0.00000 -0.00002 -0.00033 D117 0.00120 0.00000 0.00012 0.00000 0.00012 0.00132 D118 3.14108 0.00000 0.00013 0.00004 0.00018 3.14126 D119 -3.13777 0.00000 0.00017 -0.00004 0.00013 -3.13764 D120 0.00211 0.00000 0.00019 -0.00000 0.00019 0.00230 D121 -0.00139 -0.00000 -0.00011 -0.00002 -0.00013 -0.00152 D122 -3.14128 -0.00000 -0.00012 -0.00006 -0.00018 -3.14146 D123 3.14042 0.00000 -0.00008 0.00004 -0.00004 3.14038 D124 0.00054 -0.00000 -0.00009 -0.00000 -0.00010 0.00044 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.010318 0.001800 NO RMS Displacement 0.001632 0.001200 NO Predicted change in Energy=-1.927950D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751054 -1.738880 2.530375 2 9 0 -3.579469 -1.168211 1.737147 3 9 0 -7.060734 -1.179098 -1.408676 4 8 0 -0.921231 0.323454 -1.297657 5 7 0 -2.143824 2.071772 0.746816 6 7 0 1.561305 -1.010454 0.204519 7 7 0 -1.832514 2.816752 -0.348945 8 7 0 -3.459781 3.823549 0.843153 9 7 0 8.725035 0.883680 -1.621701 10 6 0 -1.588968 -0.195877 -0.158867 11 6 0 -0.887707 -1.553496 0.212624 12 6 0 -1.451080 0.814951 1.013110 13 6 0 -3.075145 -0.460017 -0.483025 14 6 0 -0.809955 -2.503199 -0.996078 15 6 0 0.483561 -1.378112 0.825753 16 6 0 -3.992281 -0.930277 0.457910 17 6 0 -3.577470 -0.244788 -1.771031 18 6 0 2.667116 -0.971840 1.034318 19 6 0 -5.326753 -1.179873 0.183517 20 6 0 -4.910341 -0.479520 -2.100878 21 6 0 -3.115673 2.691233 1.441174 22 6 0 2.413841 -1.337509 2.333093 23 6 0 -5.758440 -0.943605 -1.110824 24 6 0 3.972255 -0.569631 0.479269 25 6 0 -2.651267 3.852229 -0.247555 26 6 0 5.106795 -0.426079 1.296462 27 6 0 4.102916 -0.320881 -0.896975 28 6 0 6.329784 -0.053832 0.761949 29 6 0 5.322208 0.052564 -1.443134 30 6 0 6.447210 0.188280 -0.616392 31 6 0 7.705483 0.572581 -1.172041 32 1 0 -1.514326 -2.021459 0.973711 33 1 0 -0.393734 1.035950 1.160794 34 1 0 -1.859782 0.410936 1.936519 35 1 0 -0.175103 -2.085144 -1.776089 36 1 0 -1.803561 -2.683920 -1.409849 37 1 0 -0.391489 -3.462143 -0.683582 38 1 0 -1.095306 1.281199 -1.343066 39 1 0 -2.897252 0.108715 -2.533548 40 1 0 -5.996290 -1.542773 0.951742 41 1 0 -5.281735 -0.308536 -3.102918 42 1 0 -3.528995 2.294825 2.355562 43 1 0 3.094255 -1.404982 3.166676 44 1 0 -2.659175 4.646057 -0.978710 45 1 0 5.039965 -0.600973 2.362721 46 1 0 3.236105 -0.425254 -1.535124 47 1 0 7.194376 0.053148 1.404863 48 1 0 5.407719 0.239308 -2.506333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439403 0.000000 3 F 8.766613 4.692070 0.000000 4 O 4.658711 4.301317 6.321668 0.000000 5 N 5.107100 3.679581 6.276169 2.954863 0.000000 6 N 2.568408 5.366693 8.773277 3.193560 4.849967 7 N 5.976545 4.825304 6.665143 2.819047 1.361103 8 N 7.177636 5.072594 6.562323 4.824725 2.193113 9 N 9.364931 12.918705 15.921399 9.667952 11.187204 10 C 3.884403 2.915887 5.698155 1.418598 2.504068 11 C 2.844622 3.117403 6.393359 2.409360 3.873727 12 C 3.697775 2.997866 6.427247 2.421147 1.459591 13 C 5.035461 2.384333 4.154374 2.432447 2.964763 14 C 3.931514 4.113748 6.402790 2.844873 5.074175 15 C 1.762794 4.169281 7.870747 3.062293 4.337174 16 C 5.239100 1.365090 3.600203 3.753026 3.537309 17 C 6.282557 3.627675 3.624551 2.757279 3.709628 18 C 2.549084 6.289066 10.032061 4.471256 5.700121 19 C 6.539110 2.338141 2.354096 4.884925 4.584925 20 C 7.421986 4.120188 2.364898 4.147642 4.719329 21 C 5.980287 3.898462 6.218088 4.233574 1.345495 22 C 1.721883 6.025245 10.187909 5.202293 5.908619 23 C 7.500954 3.592952 1.356518 5.003893 5.060511 24 C 3.993785 7.679133 11.209934 5.282165 6.667459 25 C 7.110076 5.477720 6.790129 4.067922 2.101500 26 C 4.713647 8.729040 12.487336 6.605175 7.688487 27 C 4.999243 8.165513 11.208276 5.081118 6.888294 28 C 6.090070 10.019289 13.611900 7.547287 8.736158 29 C 6.316130 9.531230 12.444092 6.251006 8.038328 30 C 6.786920 10.388142 13.600073 7.401102 8.900098 31 C 8.210653 11.783203 14.871636 8.631225 10.145858 32 H 2.763150 2.361288 6.094914 3.318055 4.147563 33 H 3.299390 3.916557 7.480475 2.613405 2.075360 34 H 3.433779 2.343241 6.385016 3.368742 2.062631 35 H 4.418517 4.977278 6.954698 2.566505 5.246032 36 H 4.790044 3.918521 5.468305 3.136142 5.232932 37 H 3.821592 4.613596 7.086387 3.871493 5.978372 38 H 5.247235 4.653858 6.453193 0.974495 2.468199 39 H 6.508998 4.509412 4.500931 2.340555 3.896413 40 H 6.932329 2.568692 2.614742 5.856520 5.286626 41 H 8.377017 5.202209 2.606371 4.761552 5.507522 42 H 5.883889 3.518181 6.221801 4.902320 2.134599 43 H 2.450910 6.829217 11.140407 6.248351 6.736543 44 H 8.044301 6.482942 7.313756 4.669805 3.141652 45 H 4.440462 8.660701 12.687970 7.056117 7.833361 46 H 4.942608 7.596828 10.325171 4.230886 6.355000 47 H 6.781927 10.847943 14.582269 8.558022 9.576526 48 H 7.139061 10.037818 12.596787 6.443880 8.424174 6 7 8 9 10 6 N 0.000000 7 N 5.145078 0.000000 8 N 6.999052 2.254493 0.000000 9 N 7.631635 10.808261 12.774509 0.000000 10 C 3.274111 3.028428 4.545302 10.473012 0.000000 11 C 2.508509 4.506338 5.993809 10.085107 1.572546 12 C 3.613915 2.451100 3.621522 10.511911 1.553808 13 C 4.719360 3.507039 4.500626 11.930899 1.543881 14 C 3.048376 5.455849 7.101556 10.137968 2.575174 15 C 1.297165 4.933660 6.527444 8.889749 2.581188 16 C 5.559941 4.399526 4.799045 13.013276 2.587599 17 C 5.558421 3.800029 4.837269 12.355054 2.560391 18 C 1.383068 6.042642 7.782748 6.869918 4.487768 19 C 6.890173 5.335375 5.380979 14.316767 3.880272 20 C 6.890496 4.838149 5.411824 13.711725 3.857898 21 C 6.091463 2.206078 1.325964 12.363285 3.636807 22 C 2.316163 6.517879 7.959640 7.772081 4.851358 23 C 7.437289 5.489412 5.641597 14.607225 4.341638 24 C 2.466271 6.771179 8.641041 5.395842 5.610179 25 C 6.449482 1.323952 1.357999 11.837264 4.186109 26 C 3.755573 7.834368 9.573455 4.829369 6.855962 27 C 2.854573 6.736053 8.797655 4.831168 5.740903 28 C 4.895329 8.723385 10.529780 3.506843 7.973376 29 C 4.241363 7.747776 9.827043 3.507402 7.033877 30 C 5.097345 8.691042 10.653352 2.585095 8.058354 31 C 6.492445 9.832964 11.802242 1.156919 9.381038 32 H 3.327655 5.025827 6.161652 10.955387 2.149663 33 H 2.987374 2.742381 4.155989 9.535062 2.165061 34 H 4.089499 3.318439 3.924458 11.176885 2.198228 35 H 2.844798 5.367712 7.249978 9.383507 2.860725 36 H 4.090109 5.602119 7.082812 11.118632 2.793092 37 H 3.257746 6.450818 8.051499 10.142843 3.518206 38 H 3.834615 1.972226 4.102906 9.832332 1.956472 39 H 5.350540 3.638629 5.051588 11.683732 2.728276 40 H 7.613077 6.167193 5.936588 15.140267 4.740471 41 H 7.632760 5.408226 5.997093 14.135240 4.724050 42 H 6.439177 3.234936 2.151550 12.960370 4.036044 43 H 3.358566 7.379409 8.700096 7.737714 5.869732 44 H 7.156018 2.103885 2.153294 12.007047 5.026113 45 H 4.114194 8.140328 9.702121 5.626683 7.103891 46 H 2.484707 6.132579 8.279095 5.643506 5.022751 47 H 5.856924 9.601983 11.315586 3.491818 8.924931 48 H 4.868832 7.982388 10.134022 3.493189 7.392808 11 12 13 14 15 11 C 0.000000 12 C 2.562755 0.000000 13 C 2.542539 2.549814 0.000000 14 C 1.539137 3.931667 3.093364 0.000000 15 C 1.512304 2.930438 3.901305 2.501614 0.000000 16 C 3.175995 3.132375 1.395579 3.836061 4.513205 17 C 3.589210 3.660058 1.399148 3.655149 4.951735 18 C 3.694628 4.489166 5.961363 4.307852 2.230800 19 C 4.454836 4.437160 2.456055 4.852226 5.849061 20 C 4.763118 4.831052 2.446584 4.704150 6.202162 21 C 4.948827 2.544512 3.692501 6.183742 5.467430 22 C 3.929792 4.616606 6.231330 4.778606 2.449429 23 C 5.084046 5.114389 2.797868 5.189702 6.549940 24 C 4.965714 5.622687 7.113639 5.365153 3.597871 25 C 5.704715 3.500683 4.339422 6.658993 6.191575 26 C 6.195145 6.680281 8.373282 6.676683 4.743651 27 C 5.258980 5.982091 7.191333 5.376675 4.145511 28 C 7.392086 7.833244 9.495664 7.750221 5.994674 29 C 6.624501 7.245123 8.467590 6.658469 5.532377 30 C 7.584330 8.088942 9.545329 7.749494 6.332336 31 C 8.959934 9.416808 10.851864 9.055610 7.742903 32 H 1.091281 2.837388 2.645058 2.146691 2.104124 33 H 2.801476 1.090244 3.482818 4.165443 2.590288 34 H 2.788501 1.087635 2.844267 4.265495 3.150515 35 H 2.178401 4.221173 3.566972 1.089139 2.775484 36 H 2.179234 4.270489 2.724274 1.091384 3.454559 37 H 2.166183 4.721762 4.031748 1.091943 2.717902 38 H 3.240180 2.428071 2.773314 3.810971 3.777371 39 H 3.787172 3.894736 2.135357 3.680043 4.992540 40 H 5.161785 5.120700 3.429869 5.622677 6.483167 41 H 5.643600 5.733919 3.428677 5.408525 7.058122 42 H 5.135967 2.882695 3.981546 6.453503 5.650786 43 H 4.960293 5.497819 7.230129 5.811838 3.506618 44 H 6.556817 4.483773 5.146915 7.384564 7.030185 45 H 6.377109 6.779377 8.600764 7.008677 4.871040 46 H 4.618807 5.477345 6.398437 4.580287 3.749424 47 H 8.326032 8.687791 10.454210 8.738921 6.886139 48 H 7.087966 7.730522 8.748818 6.961443 6.161671 16 17 18 19 20 16 C 0.000000 17 C 2.368574 0.000000 18 C 6.684425 6.884290 0.000000 19 C 1.385065 2.784714 8.041709 0.000000 20 C 2.755615 1.392998 8.215211 2.425356 0.000000 21 C 3.853645 4.376269 6.857425 4.632066 5.081401 22 C 6.687342 7.343955 1.372836 8.035068 8.604643 23 C 2.362293 2.383454 8.694391 1.384737 1.383782 24 C 7.972725 7.884650 1.474191 9.323701 9.250177 25 C 5.016808 4.468151 7.293836 5.715426 5.225157 26 C 9.151533 9.211885 2.513684 10.519780 10.577702 27 C 8.230388 7.730335 2.493023 9.530161 9.094688 28 C 10.363668 10.227714 3.785771 11.725076 11.606783 29 C 9.557178 8.910679 3.773154 10.842752 10.267463 30 C 10.554063 10.100244 4.284838 11.880147 11.473605 31 C 11.906007 11.328367 5.713003 13.219221 12.693647 32 H 2.756263 3.866100 4.311592 3.983375 4.833590 33 H 4.160485 4.513542 3.662788 5.495418 5.773638 34 H 2.921076 4.138399 4.818593 4.198044 5.138034 35 H 4.571139 3.868208 4.149222 5.585612 5.010588 36 H 3.369611 3.037527 5.375139 4.148958 3.871561 37 H 4.547422 4.656651 4.302076 5.506128 5.596855 38 H 4.065293 2.944983 4.988383 5.127619 4.269532 39 H 3.350733 1.081246 6.697720 3.865925 2.141437 40 H 2.152922 3.866387 8.682591 1.081733 3.410026 41 H 3.837805 2.163910 8.985596 3.400280 1.082244 42 H 3.770544 4.845694 7.128013 4.474734 5.428164 43 H 7.601430 8.380866 2.217433 8.936626 9.626898 44 H 5.910715 5.038988 7.998902 6.512158 5.709514 45 H 9.236785 9.564254 2.744560 10.609095 10.906285 46 H 7.515104 6.820046 2.687850 8.766168 8.166248 47 H 11.269655 11.234221 4.656606 12.640834 12.613410 48 H 9.925455 9.028214 4.638319 11.156982 10.351013 21 22 23 24 25 21 C 0.000000 22 C 6.899406 0.000000 23 C 5.168071 8.877044 0.000000 24 C 7.861120 2.540660 9.866847 0.000000 25 C 2.101284 7.697301 5.779254 7.997009 0.000000 26 C 8.794746 3.026105 11.140745 1.405558 8.993077 27 C 8.163810 3.784157 9.883312 1.404634 7.965901 28 C 9.859685 4.410321 12.264752 2.429795 9.845593 29 C 9.299443 4.964957 11.130299 2.430048 8.913090 30 C 10.096885 5.224515 12.267988 2.810748 9.815439 31 C 11.332034 6.628415 13.549163 4.238923 10.902892 32 H 4.999229 4.212624 4.849697 5.696915 6.106090 33 H 3.198051 3.858765 6.152964 4.701513 3.874446 34 H 2.649978 4.634456 5.130362 6.090791 4.152003 35 H 6.466182 4.913956 5.737538 4.958225 6.612125 36 H 6.224326 5.797320 4.331187 6.434208 6.692591 37 H 7.056897 4.635114 5.943882 5.362939 7.667904 38 H 3.717805 5.717158 5.171897 5.694440 3.198649 39 H 4.745053 7.347344 3.364211 7.531755 4.393196 40 H 5.144346 8.525290 2.160962 10.027069 6.460150 41 H 5.859966 9.477916 2.144527 9.926558 5.690731 42 H 1.078925 6.965030 5.241535 8.245867 3.157868 43 H 7.636723 1.078136 9.842769 2.948025 8.503309 44 H 3.144133 8.515081 6.392748 8.561832 1.079266 45 H 8.843206 2.727616 11.348501 2.165267 9.262808 46 H 7.675671 4.058501 9.019455 2.149543 7.390254 47 H 10.642270 5.064489 13.232447 3.409786 10.681769 48 H 9.707882 5.905058 11.315028 3.410097 9.116059 26 27 28 29 30 26 C 0.000000 27 C 2.414540 0.000000 28 C 1.385631 2.789675 0.000000 29 C 2.789424 1.387236 2.426711 0.000000 30 C 2.415194 2.415302 1.404362 1.402694 0.000000 31 C 3.720754 3.721885 2.454640 2.454366 1.428175 32 H 6.818258 6.159938 8.089898 7.541943 8.414120 33 H 5.693132 5.127891 6.822932 6.357632 7.118669 34 H 7.045811 6.642139 8.286411 7.945531 8.693276 35 H 6.331785 4.710298 7.271961 5.907714 7.097068 36 H 7.757253 6.382277 8.819601 7.633219 8.772361 37 H 6.585544 5.487508 7.673439 6.751031 7.752284 38 H 6.953269 5.457762 7.832328 6.534833 7.655852 39 H 8.889305 7.201755 9.799230 8.291663 9.539433 40 H 11.164422 10.339474 12.417128 11.678567 12.660816 41 H 11.282283 9.640436 12.240484 10.739129 11.999908 42 H 9.116022 8.698676 10.259206 9.889470 10.620485 43 H 2.916551 4.325036 4.251702 5.323398 5.300226 44 H 9.550564 8.390652 10.291756 9.220540 10.145408 45 H 1.082573 3.403253 2.127314 3.871861 3.387975 46 H 3.393723 1.081429 3.871091 2.142101 3.395833 47 H 2.144622 3.872400 1.082729 3.408240 2.159165 48 H 3.872279 2.146243 3.408490 1.082856 2.157549 31 32 33 34 35 31 C 0.000000 32 H 9.815201 0.000000 33 H 8.441217 3.261667 0.000000 34 H 10.059004 2.638727 1.772481 0.000000 35 H 8.338586 3.059243 4.291189 4.780377 0.000000 36 H 10.054018 2.490757 4.736375 4.558450 1.773284 37 H 9.059722 2.466365 4.861540 4.901179 1.771022 38 H 8.830927 4.055932 2.611832 3.478140 3.516610 39 H 10.699854 4.330241 4.558018 4.598823 3.577269 40 H 14.025825 4.507508 6.171073 4.679472 6.451468 41 H 13.159502 5.809163 6.624156 6.133785 5.567271 42 H 11.900571 4.959708 3.583587 2.551648 6.892260 43 H 6.633148 5.140832 4.706142 5.417871 5.965086 44 H 11.138076 7.041193 4.768918 5.203253 7.219106 45 H 4.580039 6.848785 5.800796 6.986567 6.821249 46 H 4.593784 5.604348 4.751718 6.222506 3.801268 47 H 2.677961 8.962776 7.655382 9.076808 8.306622 48 H 2.677896 8.070717 6.909364 8.519681 6.091325 36 37 38 39 40 36 H 0.000000 37 H 1.768344 0.000000 38 H 4.028430 4.840411 0.000000 39 H 3.202759 4.738380 2.457433 0.000000 40 H 4.945534 6.145897 6.104147 4.947595 0.000000 41 H 4.539452 6.301819 4.811499 2.486773 4.298162 42 H 6.476368 7.226550 4.542040 5.392733 4.773407 43 H 6.824139 5.586306 6.716082 8.407258 9.357506 44 H 7.392328 8.424513 3.728366 4.802258 7.291406 45 H 8.087323 6.853244 7.410599 9.352888 11.165875 46 H 5.524083 4.807001 4.659398 6.236990 9.626550 47 H 9.817179 8.617669 8.819186 10.833057 13.294583 48 H 7.858123 7.117162 6.687904 8.306042 12.049296 41 42 43 44 45 41 H 0.000000 42 H 6.296395 0.000000 43 H 10.519848 7.629804 0.000000 44 H 5.994837 4.171601 9.322085 0.000000 45 H 11.683160 9.045041 2.253566 9.898144 0.000000 46 H 8.661709 8.264553 4.804884 7.796289 4.298602 47 H 13.270427 10.996345 4.694797 11.129632 2.446804 48 H 10.720097 10.379211 6.343409 9.318147 4.954695 46 47 48 46 H 0.000000 47 H 4.953816 0.000000 48 H 2.469980 4.303981 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2701507 0.0614520 0.0587334 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 3072.8072986472 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.05D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.64D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-12418.chk" B after Tr= 0.000054 -0.000125 0.000009 Rot= 1.000000 -0.000004 -0.000006 0.000011 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42480507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2644. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1621 857. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1499. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 1633 1009. Error on total polarization charges = 0.02052 SCF Done: E(RB3LYP) = -1795.82344947 A.U. after 9 cycles NFock= 9 Conv=0.86D-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 -0.000000078 0.000028471 0.000006514 2 9 0.000002674 -0.000002535 0.000004159 3 9 0.000015343 0.000003251 0.000004904 4 8 0.000003493 -0.000019271 0.000002853 5 7 0.000020112 0.000002434 0.000007270 6 7 -0.000001373 0.000012660 0.000010941 7 7 -0.000044731 -0.000017027 -0.000006408 8 7 -0.000034403 -0.000030953 -0.000031336 9 7 -0.000001320 -0.000000706 -0.000000139 10 6 0.000000512 -0.000001792 -0.000005131 11 6 0.000000896 -0.000000843 -0.000005729 12 6 0.000001364 -0.000004602 0.000005482 13 6 0.000007540 -0.000000325 -0.000000982 14 6 0.000000379 0.000003238 0.000002721 15 6 0.000005566 -0.000020555 -0.000013351 16 6 0.000000398 0.000000044 -0.000004738 17 6 0.000000101 -0.000000131 0.000001546 18 6 0.000012788 0.000015134 -0.000004873 19 6 0.000000738 0.000001614 -0.000001697 20 6 0.000005161 0.000000480 0.000001517 21 6 0.000016428 0.000016567 0.000007674 22 6 0.000006732 -0.000026484 -0.000008007 23 6 -0.000023965 -0.000005781 -0.000001450 24 6 -0.000015336 -0.000001952 -0.000004507 25 6 0.000045749 0.000044583 0.000027219 26 6 -0.000004488 0.000001226 -0.000008290 27 6 0.000007948 0.000002674 -0.000002486 28 6 -0.000006999 -0.000000454 -0.000000737 29 6 0.000002882 -0.000000351 0.000010003 30 6 0.000007681 0.000000492 -0.000005985 31 6 0.000000811 0.000002515 -0.000001922 32 1 -0.000006231 0.000001303 0.000004499 33 1 0.000003167 -0.000002275 0.000000629 34 1 0.000000456 -0.000000990 0.000001210 35 1 0.000000289 0.000001669 -0.000001638 36 1 -0.000001323 0.000000045 -0.000000995 37 1 0.000001035 -0.000001194 -0.000000968 38 1 -0.000008485 0.000003692 -0.000000309 39 1 0.000001591 0.000001175 -0.000000421 40 1 -0.000000030 0.000000200 0.000000288 41 1 -0.000000143 0.000000172 0.000001102 42 1 0.000001115 -0.000001609 0.000002084 43 1 -0.000007943 0.000001675 -0.000002493 44 1 -0.000002832 0.000000466 -0.000000577 45 1 0.000000287 -0.000003189 0.000006431 46 1 -0.000012145 -0.000000374 0.000004860 47 1 -0.000000200 -0.000001424 0.000000281 48 1 -0.000001213 -0.000000962 0.000000982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045749 RMS 0.000010892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032085 RMS 0.000005912 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 20 21 22 23 24 25 26 27 28 29 30 DE= -1.76D-07 DEPred=-1.93D-07 R= 9.15D-01 Trust test= 9.15D-01 RLast= 5.54D-03 DXMaxT set to 1.53D-01 ITU= 0 0 0 0 0 0 1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00029 0.00238 0.00321 0.00413 0.00544 Eigenvalues --- 0.00680 0.00889 0.01335 0.01479 0.01493 Eigenvalues --- 0.01607 0.01760 0.01784 0.02010 0.02051 Eigenvalues --- 0.02111 0.02117 0.02121 0.02147 0.02155 Eigenvalues --- 0.02161 0.02164 0.02176 0.02194 0.02226 Eigenvalues --- 0.02239 0.02280 0.02284 0.02299 0.02374 Eigenvalues --- 0.02460 0.02473 0.02724 0.02906 0.03750 Eigenvalues --- 0.04702 0.04747 0.05136 0.05376 0.05487 Eigenvalues --- 0.05521 0.05624 0.05915 0.05981 0.06500 Eigenvalues --- 0.07252 0.07909 0.08981 0.09455 0.12523 Eigenvalues --- 0.13570 0.14505 0.15331 0.15673 0.15955 Eigenvalues --- 0.15997 0.16004 0.16010 0.16014 0.16026 Eigenvalues --- 0.16030 0.16051 0.16085 0.16337 0.17245 Eigenvalues --- 0.18112 0.18845 0.19306 0.20005 0.21885 Eigenvalues --- 0.22401 0.22468 0.22931 0.23449 0.23840 Eigenvalues --- 0.23964 0.24425 0.24617 0.24926 0.24992 Eigenvalues --- 0.25068 0.25518 0.25769 0.25983 0.26234 Eigenvalues --- 0.26858 0.27339 0.28056 0.28726 0.30532 Eigenvalues --- 0.31339 0.31746 0.32209 0.34480 0.34568 Eigenvalues --- 0.34721 0.34833 0.34925 0.35082 0.35413 Eigenvalues --- 0.35563 0.35624 0.35701 0.35727 0.35785 Eigenvalues --- 0.35792 0.35942 0.36036 0.36169 0.36318 Eigenvalues --- 0.36616 0.38928 0.39647 0.40985 0.41671 Eigenvalues --- 0.42252 0.42727 0.43894 0.44497 0.45355 Eigenvalues --- 0.45597 0.45982 0.46484 0.46903 0.47430 Eigenvalues --- 0.47699 0.47896 0.48463 0.49157 0.50206 Eigenvalues --- 0.51064 0.51861 0.53359 0.54378 0.60142 Eigenvalues --- 0.63310 0.64221 1.30179 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-3.95297311D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56581 0.83617 -0.73020 0.07453 0.77442 RFO-DIIS coefs: -0.75953 0.29087 0.00675 -0.05883 0.00000 Iteration 1 RMS(Cart)= 0.00229560 RMS(Int)= 0.00000242 Iteration 2 RMS(Cart)= 0.00000399 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33120 -0.00000 -0.00005 0.00005 -0.00000 3.33120 R2 3.25389 -0.00001 -0.00006 0.00003 -0.00003 3.25386 R3 2.57965 0.00000 -0.00003 0.00004 0.00001 2.57966 R4 2.56345 -0.00002 0.00011 -0.00015 -0.00004 2.56341 R5 2.68076 -0.00001 0.00006 -0.00008 -0.00002 2.68074 R6 1.84153 0.00001 0.00002 -0.00002 -0.00000 1.84153 R7 2.57211 -0.00000 0.00002 -0.00003 -0.00002 2.57210 R8 2.75823 0.00001 0.00007 -0.00006 0.00001 2.75824 R9 2.54262 0.00000 -0.00007 0.00008 0.00001 2.54263 R10 2.45129 -0.00001 0.00005 -0.00006 -0.00001 2.45128 R11 2.61362 -0.00001 0.00002 -0.00001 0.00001 2.61363 R12 2.50191 0.00000 -0.00001 0.00001 -0.00000 2.50191 R13 2.50571 0.00000 0.00008 -0.00009 -0.00001 2.50570 R14 2.56625 -0.00000 0.00002 -0.00001 0.00001 2.56625 R15 2.18626 -0.00000 0.00002 -0.00002 0.00000 2.18626 R16 2.97168 -0.00002 -0.00009 0.00007 -0.00002 2.97166 R17 2.93627 0.00001 0.00003 -0.00002 0.00001 2.93628 R18 2.91751 -0.00001 -0.00003 -0.00001 -0.00004 2.91747 R19 2.90855 -0.00000 -0.00001 -0.00000 -0.00002 2.90853 R20 2.85784 -0.00001 -0.00000 -0.00001 -0.00002 2.85782 R21 2.06222 0.00001 -0.00002 0.00003 0.00001 2.06223 R22 2.06026 0.00000 -0.00000 0.00000 0.00000 2.06026 R23 2.05533 0.00000 -0.00000 0.00001 0.00001 2.05534 R24 2.63726 -0.00000 0.00000 -0.00002 -0.00001 2.63725 R25 2.64401 -0.00000 -0.00000 0.00001 0.00000 2.64401 R26 2.05817 0.00000 0.00001 -0.00001 0.00000 2.05817 R27 2.06242 0.00000 -0.00000 0.00001 0.00001 2.06242 R28 2.06347 0.00000 -0.00000 0.00001 0.00001 2.06348 R29 2.61739 0.00000 0.00001 -0.00001 0.00000 2.61740 R30 2.63238 0.00000 0.00001 -0.00001 -0.00000 2.63238 R31 2.04326 0.00000 -0.00000 0.00001 0.00000 2.04326 R32 2.59428 -0.00000 0.00002 -0.00002 0.00000 2.59428 R33 2.78582 -0.00002 0.00001 -0.00002 -0.00002 2.78580 R34 2.61677 -0.00000 -0.00002 0.00002 -0.00000 2.61677 R35 2.04418 -0.00000 -0.00000 0.00000 0.00000 2.04418 R36 2.61497 0.00000 -0.00001 0.00002 0.00002 2.61499 R37 2.04515 -0.00000 -0.00000 0.00000 -0.00000 2.04514 R38 2.03887 0.00000 -0.00001 0.00001 0.00000 2.03887 R39 2.03738 -0.00001 0.00000 -0.00003 -0.00003 2.03735 R40 2.65612 -0.00001 0.00005 -0.00005 0.00001 2.65612 R41 2.65437 -0.00001 -0.00000 -0.00001 -0.00001 2.65436 R42 2.03952 0.00000 0.00000 -0.00000 0.00000 2.03952 R43 2.61846 -0.00000 0.00001 -0.00002 -0.00001 2.61846 R44 2.04577 0.00001 -0.00003 0.00004 0.00001 2.04578 R45 2.62150 0.00000 0.00001 -0.00000 0.00000 2.62150 R46 2.04360 0.00001 0.00000 -0.00000 0.00000 2.04361 R47 2.65386 0.00000 0.00000 -0.00000 0.00000 2.65386 R48 2.04606 0.00000 -0.00001 0.00001 -0.00000 2.04606 R49 2.65071 -0.00000 0.00001 -0.00002 -0.00001 2.65070 R50 2.04630 -0.00000 -0.00001 0.00000 -0.00001 2.04629 R51 2.69886 0.00000 -0.00002 0.00001 -0.00001 2.69886 A1 1.55883 -0.00000 0.00002 -0.00004 -0.00002 1.55882 A2 1.88927 -0.00001 -0.00004 0.00002 -0.00002 1.88926 A3 2.10554 0.00001 0.00005 -0.00004 0.00002 2.10556 A4 1.90569 -0.00001 -0.00003 0.00001 -0.00001 1.90568 A5 2.27195 -0.00000 -0.00002 0.00002 -0.00000 2.27195 A6 1.96586 -0.00000 -0.00004 0.00006 0.00002 1.96588 A7 1.79772 0.00001 0.00006 -0.00004 0.00002 1.79774 A8 1.79852 0.00000 -0.00001 0.00001 -0.00000 1.79852 A9 1.87108 -0.00000 -0.00007 0.00008 0.00001 1.87109 A10 1.90240 0.00001 0.00009 -0.00008 0.00001 1.90241 A11 1.92537 -0.00000 -0.00004 0.00005 0.00001 1.92539 A12 1.92184 -0.00001 -0.00002 0.00002 -0.00000 1.92184 A13 1.90834 0.00000 0.00005 -0.00008 -0.00003 1.90830 A14 1.93381 0.00001 -0.00001 0.00002 0.00001 1.93382 A15 1.94950 0.00000 0.00000 -0.00001 -0.00001 1.94949 A16 1.98232 -0.00001 -0.00003 0.00001 -0.00002 1.98230 A17 1.85345 0.00000 0.00003 -0.00006 -0.00003 1.85343 A18 1.92212 0.00001 0.00002 0.00002 0.00004 1.92216 A19 1.88821 -0.00000 -0.00003 0.00005 0.00001 1.88822 A20 1.86255 0.00000 0.00001 -0.00001 0.00000 1.86255 A21 1.96107 0.00002 0.00009 -0.00009 -0.00000 1.96107 A22 1.88648 -0.00000 -0.00003 0.00003 0.00000 1.88648 A23 1.87173 -0.00000 -0.00003 0.00004 0.00002 1.87174 A24 1.89664 -0.00000 0.00006 -0.00008 -0.00001 1.89663 A25 1.94483 -0.00001 -0.00003 0.00003 -0.00000 1.94483 A26 1.90152 0.00000 -0.00007 0.00006 -0.00000 1.90152 A27 2.15160 -0.00000 -0.00001 0.00001 -0.00001 2.15160 A28 2.10897 0.00000 0.00001 0.00001 0.00001 2.10898 A29 2.02257 0.00000 0.00001 -0.00002 -0.00001 2.02257 A30 1.93373 -0.00000 0.00008 -0.00009 -0.00001 1.93373 A31 1.93255 0.00000 -0.00001 0.00001 -0.00000 1.93255 A32 1.91399 0.00000 -0.00002 0.00002 0.00000 1.91400 A33 1.89939 -0.00000 -0.00002 0.00002 -0.00000 1.89939 A34 1.89511 -0.00000 -0.00003 0.00003 0.00000 1.89512 A35 1.88807 -0.00000 -0.00001 0.00001 0.00000 1.88807 A36 1.97691 0.00000 0.00001 -0.00001 0.00001 1.97692 A37 2.10123 -0.00001 -0.00004 0.00001 -0.00003 2.10120 A38 2.20442 0.00000 0.00003 -0.00000 0.00003 2.20445 A39 2.08498 -0.00000 0.00000 -0.00001 -0.00001 2.08497 A40 2.03264 0.00000 0.00000 -0.00000 0.00000 2.03264 A41 2.16557 0.00000 -0.00001 0.00002 0.00001 2.16558 A42 2.13599 -0.00000 0.00000 -0.00001 -0.00000 2.13599 A43 2.06421 -0.00000 0.00007 -0.00006 0.00001 2.06422 A44 2.08295 0.00000 -0.00007 0.00007 -0.00001 2.08294 A45 1.99617 -0.00000 0.00001 -0.00005 -0.00004 1.99613 A46 2.08239 0.00000 -0.00004 0.00005 0.00001 2.08240 A47 2.20459 -0.00000 0.00003 -0.00000 0.00003 2.20462 A48 2.04293 0.00000 -0.00002 0.00003 0.00001 2.04294 A49 2.11309 -0.00000 -0.00001 0.00001 -0.00000 2.11309 A50 2.12716 -0.00000 0.00003 -0.00004 -0.00001 2.12716 A51 2.06409 0.00000 -0.00003 0.00005 0.00002 2.06411 A52 2.11879 -0.00000 -0.00003 0.00002 -0.00001 2.11878 A53 2.10030 -0.00000 0.00006 -0.00007 -0.00001 2.10029 A54 1.92608 0.00001 0.00002 -0.00001 0.00001 1.92609 A55 2.14708 -0.00000 -0.00003 0.00002 -0.00001 2.14707 A56 2.21001 -0.00000 0.00001 -0.00001 0.00000 2.21001 A57 1.92692 0.00000 -0.00000 0.00005 0.00004 1.92696 A58 2.10165 -0.00001 -0.00003 -0.00005 -0.00008 2.10157 A59 2.25454 0.00000 0.00004 0.00001 0.00004 2.25458 A60 2.06565 0.00000 -0.00002 0.00003 0.00001 2.06566 A61 2.08233 0.00000 -0.00003 0.00004 0.00001 2.08234 A62 2.13521 -0.00000 0.00005 -0.00007 -0.00003 2.13518 A63 2.12184 -0.00001 0.00008 -0.00006 0.00001 2.12186 A64 2.09390 0.00000 -0.00005 0.00006 0.00001 2.09391 A65 2.06744 0.00000 -0.00002 -0.00000 -0.00002 2.06742 A66 1.99674 -0.00001 -0.00004 0.00003 -0.00001 1.99673 A67 2.12694 0.00001 0.00002 -0.00001 0.00001 2.12695 A68 2.15950 0.00000 0.00002 -0.00002 -0.00000 2.15950 A69 2.11250 0.00000 0.00000 0.00001 0.00001 2.11251 A70 2.10170 -0.00000 0.00004 -0.00001 0.00004 2.10173 A71 2.06898 -0.00000 -0.00005 -0.00000 -0.00005 2.06893 A72 2.11201 -0.00000 0.00004 -0.00003 0.00001 2.11202 A73 2.07890 -0.00001 0.00005 -0.00011 -0.00006 2.07884 A74 2.09228 0.00001 -0.00009 0.00014 0.00005 2.09232 A75 2.09292 0.00000 -0.00001 0.00002 0.00001 2.09293 A76 2.09704 -0.00000 -0.00002 0.00000 -0.00001 2.09703 A77 2.09322 0.00000 0.00003 -0.00003 0.00001 2.09323 A78 2.09316 0.00000 -0.00004 0.00005 0.00002 2.09318 A79 2.09716 -0.00000 0.00001 -0.00001 -0.00000 2.09715 A80 2.09287 -0.00000 0.00003 -0.00004 -0.00001 2.09286 A81 2.08832 -0.00001 0.00003 -0.00006 -0.00002 2.08830 A82 2.09660 0.00000 -0.00001 0.00003 0.00002 2.09662 A83 2.09826 0.00000 -0.00003 0.00003 0.00000 2.09826 A84 3.14113 -0.00000 0.00001 -0.00002 -0.00001 3.14113 A85 3.14180 0.00000 -0.00003 0.00005 0.00002 3.14182 D1 0.01065 -0.00002 -0.00025 -0.00019 -0.00045 0.01021 D2 3.11649 -0.00001 -0.00011 -0.00004 -0.00015 3.11634 D3 -0.00462 0.00002 0.00020 0.00017 0.00037 -0.00425 D4 -3.13367 0.00000 -0.00028 0.00004 -0.00023 -3.13390 D5 -2.77377 -0.00000 -0.00014 0.00008 -0.00006 -2.77383 D6 -0.69393 -0.00001 -0.00016 0.00010 -0.00005 -0.69398 D7 1.43304 -0.00000 -0.00013 0.00010 -0.00003 1.43301 D8 3.14101 0.00001 0.00016 -0.00003 0.00013 3.14114 D9 -0.00334 0.00001 0.00008 0.00017 0.00025 -0.00309 D10 -1.00772 -0.00000 -0.00025 0.00026 0.00001 -1.00771 D11 1.08493 0.00000 -0.00014 0.00013 -0.00001 1.08492 D12 3.13264 -0.00000 -0.00024 0.00025 0.00000 3.13264 D13 2.13728 -0.00000 -0.00015 0.00001 -0.00014 2.13714 D14 -2.05326 -0.00000 -0.00004 -0.00012 -0.00016 -2.05342 D15 -0.00555 -0.00000 -0.00014 -0.00000 -0.00015 -0.00569 D16 -0.00055 0.00001 0.00019 -0.00014 0.00005 -0.00050 D17 -3.13677 -0.00001 -0.00002 -0.00012 -0.00014 -3.13691 D18 3.13794 0.00001 0.00010 0.00009 0.00019 3.13812 D19 0.00172 -0.00000 -0.00011 0.00011 -0.00000 0.00172 D20 -0.01358 0.00001 0.00024 0.00016 0.00040 -0.01318 D21 -3.11689 0.00000 0.00008 -0.00000 0.00008 -3.11681 D22 0.01009 0.00000 -0.00008 -0.00003 -0.00011 0.00999 D23 -3.13973 -0.00000 0.00015 -0.00012 0.00002 -3.13971 D24 0.00627 -0.00003 -0.00033 -0.00015 -0.00048 0.00579 D25 -3.13905 0.00000 0.00008 -0.00005 0.00004 -3.13901 D26 0.00409 -0.00002 -0.00037 0.00005 -0.00032 0.00377 D27 3.14007 -0.00001 -0.00014 0.00002 -0.00012 3.13994 D28 -0.00663 0.00003 0.00044 0.00007 0.00051 -0.00612 D29 3.13877 -0.00000 0.00002 -0.00004 -0.00002 3.13875 D30 -0.92007 0.00000 0.00028 0.00002 0.00030 -0.91977 D31 1.26674 0.00001 0.00028 0.00005 0.00033 1.26707 D32 -2.97490 0.00000 0.00030 0.00001 0.00031 -2.97459 D33 -2.98735 0.00000 0.00022 0.00007 0.00029 -2.98706 D34 -0.80054 0.00000 0.00023 0.00009 0.00032 -0.80022 D35 1.24101 0.00000 0.00024 0.00005 0.00029 1.24130 D36 1.16726 -0.00000 0.00022 0.00008 0.00030 1.16756 D37 -2.92911 0.00000 0.00022 0.00011 0.00033 -2.92878 D38 -0.88757 -0.00000 0.00024 0.00007 0.00031 -0.88726 D39 1.14379 0.00000 -0.00010 0.00009 -0.00001 1.14378 D40 -0.94295 -0.00000 -0.00015 0.00015 0.00000 -0.94295 D41 -3.03831 0.00000 -0.00009 0.00010 0.00001 -3.03830 D42 -3.09146 -0.00000 -0.00014 0.00015 0.00001 -3.09146 D43 1.10499 -0.00000 -0.00020 0.00021 0.00001 1.10500 D44 -0.99038 0.00000 -0.00014 0.00016 0.00002 -0.99035 D45 -0.97806 -0.00000 -0.00010 0.00007 -0.00003 -0.97809 D46 -3.06480 -0.00000 -0.00016 0.00014 -0.00002 -3.06482 D47 1.12302 0.00000 -0.00010 0.00009 -0.00001 1.12301 D48 -3.10283 -0.00001 -0.00004 -0.00001 -0.00005 -3.10288 D49 0.04882 -0.00001 -0.00006 0.00002 -0.00004 0.04878 D50 1.12682 -0.00000 0.00004 -0.00008 -0.00005 1.12677 D51 -2.00472 -0.00000 0.00001 -0.00005 -0.00004 -2.00475 D52 -0.99454 0.00000 0.00004 -0.00007 -0.00003 -0.99457 D53 2.15711 0.00000 0.00002 -0.00003 -0.00002 2.15709 D54 1.12837 -0.00000 0.00006 0.00000 0.00007 1.12844 D55 -0.98086 -0.00000 0.00004 0.00003 0.00008 -0.98078 D56 -3.06310 -0.00000 0.00007 -0.00000 0.00007 -3.06303 D57 -1.09139 0.00000 0.00009 -0.00002 0.00007 -1.09132 D58 3.08257 0.00000 0.00007 0.00001 0.00008 3.08265 D59 1.00033 0.00000 0.00010 -0.00002 0.00007 1.00040 D60 -3.12097 -0.00000 0.00009 -0.00005 0.00004 -3.12093 D61 1.05299 -0.00000 0.00007 -0.00002 0.00005 1.05304 D62 -1.02926 -0.00000 0.00010 -0.00005 0.00004 -1.02921 D63 1.91991 -0.00001 -0.00003 -0.00011 -0.00014 1.91977 D64 -1.26245 0.00000 0.00014 0.00007 0.00021 -1.26225 D65 -2.16191 -0.00001 -0.00003 -0.00010 -0.00013 -2.16204 D66 0.93891 0.00000 0.00014 0.00008 0.00021 0.93912 D67 -0.11632 -0.00000 -0.00006 -0.00004 -0.00009 -0.11642 D68 2.98450 0.00001 0.00011 0.00014 0.00025 2.98475 D69 0.00708 -0.00000 0.00001 -0.00003 -0.00002 0.00706 D70 -3.13509 -0.00000 -0.00002 -0.00000 -0.00002 -3.13511 D71 3.13907 -0.00000 0.00003 -0.00006 -0.00003 3.13904 D72 -0.00309 -0.00000 0.00000 -0.00003 -0.00003 -0.00313 D73 3.13521 0.00000 0.00002 -0.00001 0.00001 3.13522 D74 0.00274 -0.00000 0.00003 -0.00003 0.00001 0.00275 D75 0.00297 0.00000 0.00000 0.00002 0.00002 0.00299 D76 -3.12950 0.00000 0.00001 0.00000 0.00002 -3.12949 D77 -3.14076 0.00000 -0.00003 0.00005 0.00002 -3.14074 D78 0.00138 0.00000 -0.00003 0.00005 0.00002 0.00140 D79 0.00140 0.00000 0.00000 0.00002 0.00002 0.00142 D80 -3.13965 0.00000 -0.00000 0.00002 0.00002 -3.13963 D81 -0.00122 0.00000 -0.00000 0.00000 0.00000 -0.00122 D82 -3.14044 -0.00000 0.00002 -0.00002 -0.00001 -3.14045 D83 3.13116 0.00000 -0.00001 0.00002 0.00001 3.13116 D84 -0.00806 0.00000 0.00000 -0.00001 -0.00000 -0.00807 D85 -0.00178 -0.00001 -0.00012 -0.00012 -0.00024 -0.00202 D86 3.12585 0.00000 0.00041 0.00002 0.00043 3.12629 D87 -3.13447 -0.00001 -0.00036 -0.00002 -0.00038 -3.13484 D88 -0.00683 0.00000 0.00017 0.00012 0.00029 -0.00654 D89 3.06501 0.00001 0.00360 0.00012 0.00372 3.06874 D90 -0.07731 0.00001 0.00372 -0.00001 0.00371 -0.07361 D91 -0.08589 0.00000 0.00386 0.00001 0.00387 -0.08202 D92 3.05497 0.00000 0.00398 -0.00012 0.00385 3.05883 D93 -3.14145 0.00000 -0.00001 0.00001 0.00000 -3.14145 D94 0.00059 0.00000 -0.00000 0.00001 0.00000 0.00059 D95 -0.00041 0.00000 -0.00001 0.00001 0.00000 -0.00041 D96 -3.14155 0.00000 -0.00000 0.00001 0.00001 -3.14155 D97 3.14138 -0.00000 0.00001 -0.00002 -0.00001 3.14137 D98 -0.00066 -0.00000 0.00000 -0.00002 -0.00001 -0.00068 D99 -0.00255 -0.00000 -0.00001 0.00001 -0.00000 -0.00256 D100 3.13858 -0.00000 -0.00001 0.00001 -0.00001 3.13858 D101 3.13598 -0.00000 0.00027 -0.00011 0.00016 3.13615 D102 -0.01056 0.00000 0.00047 -0.00003 0.00044 -0.01012 D103 -0.00489 -0.00000 0.00016 0.00002 0.00018 -0.00471 D104 3.13175 0.00000 0.00036 0.00010 0.00046 3.13221 D105 -3.13620 0.00000 -0.00025 0.00011 -0.00014 -3.13634 D106 0.00389 0.00000 -0.00019 0.00009 -0.00010 0.00379 D107 0.00468 0.00000 -0.00014 -0.00002 -0.00016 0.00452 D108 -3.13841 0.00000 -0.00007 -0.00004 -0.00012 -3.13853 D109 0.00194 0.00000 -0.00008 -0.00000 -0.00008 0.00186 D110 3.14089 0.00000 0.00002 0.00005 0.00007 3.14097 D111 -3.13479 -0.00000 -0.00028 -0.00008 -0.00036 -3.13515 D112 0.00416 -0.00000 -0.00018 -0.00003 -0.00020 0.00396 D113 -0.00153 -0.00000 0.00004 -0.00001 0.00004 -0.00149 D114 3.13975 -0.00000 0.00010 -0.00004 0.00005 3.13980 D115 3.14158 -0.00000 -0.00002 0.00002 -0.00000 3.14157 D116 -0.00033 -0.00000 0.00003 -0.00002 0.00001 -0.00032 D117 0.00132 0.00000 -0.00002 -0.00002 -0.00005 0.00127 D118 3.14126 -0.00000 0.00001 -0.00002 -0.00001 3.14125 D119 -3.13764 -0.00000 -0.00012 -0.00008 -0.00020 -3.13784 D120 0.00230 -0.00000 -0.00009 -0.00008 -0.00017 0.00213 D121 -0.00152 -0.00000 0.00004 0.00003 0.00007 -0.00146 D122 -3.14146 0.00000 0.00001 0.00003 0.00003 -3.14143 D123 3.14038 -0.00000 -0.00001 0.00006 0.00005 3.14043 D124 0.00044 0.00000 -0.00005 0.00006 0.00002 0.00046 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.015262 0.001800 NO RMS Displacement 0.002296 0.001200 NO Predicted change in Energy=-1.133987D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750729 -1.738198 2.530722 2 9 0 -3.579023 -1.167593 1.737638 3 9 0 -7.061039 -1.179446 -1.407343 4 8 0 -0.921383 0.322614 -1.298351 5 7 0 -2.143372 2.071955 0.745607 6 7 0 1.561239 -1.010466 0.204736 7 7 0 -1.832229 2.816430 -0.350534 8 7 0 -3.459363 3.823756 0.841295 9 7 0 8.724768 0.884825 -1.621091 10 6 0 -1.588929 -0.196147 -0.159205 11 6 0 -0.887747 -1.553672 0.212737 12 6 0 -1.450700 0.815175 1.012311 13 6 0 -3.075176 -0.460311 -0.482925 14 6 0 -0.809970 -2.503737 -0.995668 15 6 0 0.483468 -1.378124 0.825918 16 6 0 -3.992127 -0.930127 0.458402 17 6 0 -3.577783 -0.245581 -1.770907 18 6 0 2.667012 -0.971780 1.034589 19 6 0 -5.326687 -1.179720 0.184429 20 6 0 -4.910748 -0.480345 -2.100341 21 6 0 -3.115124 2.691748 1.439817 22 6 0 2.413601 -1.337277 2.333387 23 6 0 -5.758674 -0.943950 -1.109902 24 6 0 3.972158 -0.569534 0.479607 25 6 0 -2.650737 3.852120 -0.249342 26 6 0 5.107687 -0.430193 1.296160 27 6 0 4.101860 -0.316480 -0.895937 28 6 0 6.330625 -0.057679 0.761723 29 6 0 5.321101 0.057251 -1.442019 30 6 0 6.447051 0.188880 -0.615915 31 6 0 7.705259 0.573492 -1.171492 32 1 0 -1.514448 -2.021358 0.973932 33 1 0 -0.393299 1.036124 1.159672 34 1 0 -1.859245 0.411592 1.935981 35 1 0 -0.175007 -2.085966 -1.775740 36 1 0 -1.803558 -2.684479 -1.409483 37 1 0 -0.391627 -3.462632 -0.682851 38 1 0 -1.095419 1.280347 -1.344156 39 1 0 -2.897722 0.107553 -2.533736 40 1 0 -5.996068 -1.542249 0.952966 41 1 0 -5.282359 -0.309744 -3.102365 42 1 0 -3.528400 2.295696 2.354381 43 1 0 3.093822 -1.404344 3.167141 44 1 0 -2.658713 4.645637 -0.980835 45 1 0 5.041785 -0.608873 2.361855 46 1 0 3.234293 -0.417707 -1.533566 47 1 0 7.195983 0.045949 1.404153 48 1 0 5.405837 0.247385 -2.504675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438617 0.000000 3 F 8.766087 4.692066 0.000000 4 O 4.658831 4.301279 6.321665 0.000000 5 N 5.106830 3.679659 6.276166 2.954863 0.000000 6 N 2.568410 5.366262 8.773314 3.193710 4.849536 7 N 5.976450 4.825369 6.665157 2.819063 1.361095 8 N 7.177351 5.072604 6.562049 4.824668 2.193125 9 N 9.364993 12.918078 15.921640 9.667909 11.186017 10 C 3.884280 2.915852 5.698132 1.418586 2.504072 11 C 2.844593 3.117266 6.393297 2.409350 3.873721 12 C 3.697509 2.997870 6.427219 2.421147 1.459596 13 C 5.035137 2.384325 4.154373 2.432430 2.964780 14 C 3.931572 4.113866 6.403053 2.844695 5.074145 15 C 1.762793 4.168859 7.870611 3.062456 4.337024 16 C 5.238528 1.365097 3.600193 3.753000 3.537354 17 C 6.282351 3.627670 3.624550 2.757284 3.709629 18 C 2.549107 6.288527 10.032005 4.471537 5.699791 19 C 6.538499 2.338148 2.354085 4.884910 4.584954 20 C 7.421675 4.120180 2.364897 4.147646 4.719325 21 C 5.979909 3.898514 6.217934 4.233540 1.345501 22 C 1.721866 6.024554 10.187580 5.202584 5.908461 23 C 7.500487 3.592963 1.356497 5.003907 5.060535 24 C 3.993802 7.678584 11.209997 5.282405 6.666928 25 C 7.109879 5.477894 6.790316 4.067984 2.101507 26 C 4.713608 8.729123 12.487923 6.606655 7.690364 27 C 4.999335 8.164316 11.207879 5.079699 6.884925 28 C 6.090052 10.019253 13.612490 7.548519 8.737517 29 C 6.316218 9.530092 12.443794 6.249773 8.035116 30 C 6.786976 10.387560 13.600264 7.401177 8.899162 31 C 8.210711 11.782590 14.871852 8.631221 10.144761 32 H 2.763114 2.361066 6.094585 3.318012 4.147637 33 H 3.299309 3.916536 7.480447 2.613397 2.075367 34 H 3.433260 2.343245 6.384973 3.368740 2.062650 35 H 4.418546 4.977405 6.955210 2.566367 5.245947 36 H 4.790099 3.918876 5.468660 3.135792 5.232929 37 H 3.821741 4.613617 7.086529 3.871379 5.978357 38 H 5.247338 4.653832 6.453154 0.974494 2.468189 39 H 6.508973 4.509413 4.500927 2.340586 3.896410 40 H 6.931593 2.568693 2.614737 5.856498 5.286656 41 H 8.376772 5.202200 2.606373 4.761561 5.507506 42 H 5.883395 3.518139 6.221473 4.902248 2.134600 43 H 2.450831 6.828352 11.139914 6.248590 6.736221 44 H 8.044170 6.483109 7.313957 4.669867 3.141659 45 H 4.440389 8.661417 12.689002 7.058622 7.837446 46 H 4.942694 7.595023 10.324245 4.227652 6.349198 47 H 6.781860 10.848255 14.583168 8.559889 9.579244 48 H 7.139173 10.036289 12.596150 6.441629 8.419260 6 7 8 9 10 6 N 0.000000 7 N 5.144812 0.000000 8 N 6.998668 2.254490 0.000000 9 N 7.631640 10.807201 12.773163 0.000000 10 C 3.274008 3.028436 4.545233 10.472724 0.000000 11 C 2.508519 4.506342 5.993749 10.085119 1.572536 12 C 3.613436 2.451109 3.621537 10.510937 1.553811 13 C 4.719310 3.507061 4.500488 11.930779 1.543861 14 C 3.048517 5.455766 7.101470 10.138281 2.575154 15 C 1.297162 4.933637 6.527304 8.889759 2.581156 16 C 5.559737 4.399571 4.798942 13.012984 2.587571 17 C 5.558575 3.800042 4.837057 12.355282 2.560383 18 C 1.383071 6.042539 7.782480 6.869937 4.487737 19 C 6.890034 5.335413 5.380813 14.316620 3.880249 20 C 6.890647 4.838164 5.411564 13.712063 3.857882 21 C 6.090992 2.206065 1.325960 12.361924 3.636768 22 C 2.316135 6.517960 7.959542 7.772159 4.851334 23 C 7.437326 5.489451 5.641367 14.607389 4.341637 24 C 2.466274 6.770879 8.640562 5.395868 5.610097 25 C 6.449160 1.323952 1.358002 11.835905 4.186171 26 C 3.755692 7.836747 9.575872 4.829378 6.856933 27 C 2.854444 6.732459 8.793839 4.831176 5.739541 28 C 4.895415 8.725240 10.531653 3.506856 7.974122 29 C 4.241272 7.744323 9.823269 3.507405 7.032662 30 C 5.097359 8.690278 10.652362 2.585093 8.058152 31 C 6.492450 9.832010 11.801029 1.156921 9.380778 32 H 3.327674 5.025873 6.161627 10.955436 2.149638 33 H 2.986746 2.742396 4.156080 9.533869 2.165055 34 H 4.088908 3.318453 3.924484 11.175779 2.198232 35 H 2.844914 5.367596 7.249875 9.383789 2.860731 36 H 4.090217 5.601981 7.082712 11.118919 2.793037 37 H 3.258007 6.450767 8.051427 10.143438 3.518190 38 H 3.834674 1.972238 4.102847 9.832050 1.956450 39 H 5.350843 3.638634 5.051380 11.684149 2.728290 40 H 7.612853 6.167231 5.936443 15.139995 4.740441 41 H 7.633005 5.408228 5.996798 14.135798 4.724036 42 H 6.438641 3.234923 2.151549 12.958976 4.035956 43 H 3.358541 7.379361 8.699817 7.737895 5.869624 44 H 7.155772 2.103890 2.153297 12.005719 5.026170 45 H 4.114443 8.145049 9.707204 5.626664 7.105805 46 H 2.484385 6.126080 8.272545 5.643542 5.020103 47 H 5.857043 9.605369 11.319232 3.491847 8.926219 48 H 4.868679 7.976837 10.128066 3.493186 7.390853 11 12 13 14 15 11 C 0.000000 12 C 2.562747 0.000000 13 C 2.542485 2.549807 0.000000 14 C 1.539128 3.931627 3.093485 0.000000 15 C 1.512296 2.930240 3.901204 2.501632 0.000000 16 C 3.175899 3.132370 1.395572 3.836234 4.512950 17 C 3.589183 3.660052 1.399150 3.655277 4.951758 18 C 3.694638 4.488792 5.961306 4.307927 2.230812 19 C 4.454753 4.437146 2.456056 4.852461 5.848826 20 C 4.763077 4.831036 2.446582 4.704338 6.202142 21 C 4.948790 2.544522 3.692425 6.183719 5.467229 22 C 3.929743 4.616397 6.231160 4.778562 2.449397 23 C 5.084001 5.114387 2.797887 5.189957 6.549828 24 C 4.965725 5.622151 7.113601 5.365289 3.597876 25 C 5.704756 3.500699 4.339559 6.659004 6.191516 26 C 6.195259 6.681613 8.374085 6.676131 4.743744 27 C 5.258895 5.979379 7.190348 5.377742 4.145435 28 C 7.392176 7.834136 9.496333 7.749821 5.994743 29 C 6.624430 7.242615 8.466711 6.659424 5.532317 30 C 7.584353 8.088130 9.545258 7.749759 6.332355 31 C 8.959947 9.415890 10.851757 9.055903 7.742914 32 H 1.091285 2.837509 2.644839 2.146696 2.104121 33 H 2.801465 1.090244 3.482801 4.165300 2.590117 34 H 2.788484 1.087637 2.844258 4.265523 3.150179 35 H 2.178389 4.221048 3.567227 1.089139 2.775474 36 H 2.179228 4.270500 2.724417 1.091388 3.454572 37 H 2.166181 4.721742 4.031791 1.091946 2.717968 38 H 3.240171 2.428075 2.773274 3.810803 3.777509 39 H 3.787186 3.894746 2.135366 3.680107 4.992690 40 H 5.161687 5.120677 3.429866 5.622921 6.482859 41 H 5.643569 5.733900 3.428673 5.408700 7.058159 42 H 5.135885 2.882695 3.981368 6.453467 5.650507 43 H 4.960211 5.497476 7.229849 5.811819 3.506560 44 H 6.556856 4.483789 5.147044 7.384552 7.030175 45 H 6.377359 6.782444 8.602319 7.007604 4.871253 46 H 4.618571 5.472718 6.396488 4.582240 3.749214 47 H 8.326160 8.689671 10.455336 8.738153 6.886232 48 H 7.087830 7.726816 8.747336 6.962904 6.161562 16 17 18 19 20 16 C 0.000000 17 C 2.368565 0.000000 18 C 6.684149 6.884448 0.000000 19 C 1.385066 2.784711 8.041469 0.000000 20 C 2.755600 1.392996 8.215335 2.425346 0.000000 21 C 3.853606 4.376151 6.857021 4.631983 5.081255 22 C 6.686905 7.343957 1.372836 8.034607 8.604555 23 C 2.362299 2.383471 8.694355 1.384736 1.383791 24 C 7.972472 7.884882 1.474183 9.323517 9.250411 25 C 5.016982 4.468302 7.293623 5.715617 5.225333 26 C 9.151961 9.212945 2.513689 10.520166 10.578647 27 C 8.229424 7.729651 2.493018 9.529421 9.094204 28 C 10.363994 10.228688 3.785776 11.725406 11.607692 29 C 9.556293 8.910107 3.773153 10.842085 10.267090 30 C 10.553804 10.100498 4.284857 11.880005 11.473927 31 C 11.905724 11.328601 5.713020 13.219072 12.693973 32 H 2.755985 3.865860 4.311600 3.983069 4.833294 33 H 4.160467 4.513535 3.662352 5.495396 5.773622 34 H 2.921067 4.138389 4.818011 4.198019 5.138007 35 H 4.571407 3.868582 4.149269 5.585996 5.011051 36 H 3.369953 3.037552 5.375204 4.149372 3.871708 37 H 4.547488 4.656702 4.302233 5.506240 5.596943 38 H 4.065258 2.944945 4.988626 5.127585 4.269495 39 H 3.350730 1.081247 6.698071 3.865923 2.141432 40 H 2.152920 3.866385 8.682226 1.081733 3.410020 41 H 3.837790 2.163904 8.985832 3.400270 1.082244 42 H 3.770373 4.845464 7.127508 4.474488 5.427876 43 H 7.600844 8.380773 2.217444 8.935994 9.626696 44 H 5.910883 5.039138 7.998791 6.512350 5.709697 45 H 9.237852 9.566015 2.744610 10.610007 10.907824 46 H 7.513432 6.818382 2.687792 8.764847 8.164977 47 H 11.270358 11.235658 4.656601 12.641489 12.614729 48 H 9.924117 9.027007 4.638310 11.155939 10.350121 21 22 23 24 25 21 C 0.000000 22 C 6.899153 0.000000 23 C 5.167951 8.876769 0.000000 24 C 7.860505 2.540675 9.866906 0.000000 25 C 2.101280 7.697263 5.779458 7.996570 0.000000 26 C 8.796691 3.026011 11.141404 1.405561 8.995550 27 C 8.160272 3.784280 9.882795 1.404628 7.961964 28 C 9.861102 4.410280 12.265383 2.429804 9.847519 29 C 9.295991 4.965073 11.129875 2.430052 8.909192 30 C 10.095820 5.224582 12.268132 2.810775 9.814451 31 C 11.330782 6.628488 13.549314 4.238947 10.901670 32 H 4.999258 4.212559 4.849395 5.696929 6.106169 33 H 3.198110 3.858669 6.152960 4.700834 3.874426 34 H 2.650004 4.633971 5.130346 6.090066 4.152027 35 H 6.466116 4.913894 5.738021 4.958340 6.612110 36 H 6.224350 5.797281 4.331528 6.434326 6.692591 37 H 7.056879 4.635097 5.944017 5.363203 7.667927 38 H 3.717763 5.717474 5.171878 5.694604 3.198694 39 H 4.744939 7.347555 3.364225 7.532193 4.393318 40 H 5.144277 8.524677 2.160958 10.026753 6.460340 41 H 5.859801 9.477923 2.144528 9.926938 5.690895 42 H 1.078926 6.964647 5.241249 8.245162 3.157867 43 H 7.636271 1.078121 9.842345 2.948088 8.503101 44 H 3.144129 8.515146 6.392957 8.561504 1.079266 45 H 8.847566 2.727404 11.349683 2.165296 9.267885 46 H 7.669733 4.058629 9.018308 2.149503 7.383375 47 H 10.645208 5.064381 13.233424 3.409787 10.685451 48 H 9.702614 5.905207 11.314194 3.410093 9.109832 26 27 28 29 30 26 C 0.000000 27 C 2.414520 0.000000 28 C 1.385628 2.789661 0.000000 29 C 2.789403 1.387238 2.426690 0.000000 30 C 2.415198 2.415311 1.404363 1.402689 0.000000 31 C 3.720762 3.721890 2.454652 2.454363 1.428173 32 H 6.818234 6.160027 8.089885 7.542027 8.414169 33 H 5.694696 5.124599 6.823922 6.354632 7.117648 34 H 7.046710 6.639625 8.286921 7.943161 8.692315 35 H 6.331272 4.711340 7.271582 5.908634 7.097308 36 H 7.756779 6.383189 8.819249 7.634062 8.772599 37 H 6.584423 5.489544 7.672624 6.752864 7.752776 38 H 6.955267 5.455499 7.833976 6.532785 7.655749 39 H 8.890660 7.201134 9.800496 8.291165 9.539886 40 H 11.164579 10.338718 12.417241 11.677871 12.660546 41 H 11.283377 9.640121 12.241573 10.738939 12.000422 42 H 9.117691 8.695337 10.260375 9.886200 10.619367 43 H 2.916367 4.325297 4.251639 5.323663 5.300380 44 H 9.553310 8.386606 10.293974 9.216475 10.144496 45 H 1.082578 3.403257 2.127286 3.871846 3.387964 46 H 3.393687 1.081429 3.871078 2.142133 3.395857 47 H 2.144610 3.872385 1.082728 3.408226 2.159168 48 H 3.872254 2.146239 3.408468 1.082853 2.157536 31 32 33 34 35 31 C 0.000000 32 H 9.815247 0.000000 33 H 8.440082 3.261851 0.000000 34 H 10.057949 2.638876 1.772483 0.000000 35 H 8.338850 3.059244 4.290891 4.780307 0.000000 36 H 10.054283 2.490780 4.736272 4.558606 1.773285 37 H 9.060277 2.466359 4.861450 4.901203 1.771028 38 H 8.830707 4.055907 2.611852 3.478141 3.516460 39 H 10.700280 4.330063 4.558030 4.598831 3.577605 40 H 14.025549 4.507206 6.171042 4.679435 6.451839 41 H 13.160038 5.808871 6.624140 6.133756 5.567760 42 H 11.899279 4.959697 3.583673 2.551663 6.892177 43 H 6.633319 5.140722 4.705936 5.417218 5.965059 44 H 11.136904 7.041256 4.768905 5.203278 7.219083 45 H 4.580024 6.848769 5.804429 6.989058 6.820294 46 H 4.593812 5.604443 4.746217 6.218490 3.803296 47 H 2.677987 8.962726 7.657507 9.078198 8.305918 48 H 2.677884 8.070827 6.905036 8.516326 6.092757 36 37 38 39 40 36 H 0.000000 37 H 1.768351 0.000000 38 H 4.028098 4.840300 0.000000 39 H 3.202590 4.738408 2.457405 0.000000 40 H 4.946008 6.146018 6.104111 4.947594 0.000000 41 H 4.539523 6.301906 4.811461 2.486759 4.298157 42 H 6.476411 7.226511 4.541971 5.392533 4.773172 43 H 6.824117 5.586353 6.716332 8.407403 9.356692 44 H 7.392268 8.424518 3.728413 4.802378 7.291601 45 H 8.086399 6.850996 7.414105 9.354990 11.166484 46 H 5.525721 4.810674 4.654640 6.235210 9.625331 47 H 9.816492 8.616121 8.821808 10.834834 13.294967 48 H 7.859431 7.119962 6.684322 8.304787 12.048299 41 42 43 44 45 41 H 0.000000 42 H 6.296091 0.000000 43 H 10.519756 7.629200 0.000000 44 H 5.995015 4.171600 9.321998 0.000000 45 H 11.684825 9.049013 2.252958 9.903592 0.000000 46 H 8.660609 8.259098 4.805189 7.789126 4.298590 47 H 13.271934 10.998940 4.694593 11.133748 2.446743 48 H 10.719383 10.374324 6.343747 9.311482 4.954677 46 47 48 46 H 0.000000 47 H 4.953802 0.000000 48 H 2.470021 4.303967 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2701748 0.0614579 0.0587325 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 3072.8469183012 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.05D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.62D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-12418.chk" B after Tr= -0.000029 0.000120 0.000034 Rot= 1.000000 0.000075 0.000005 -0.000012 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42480507. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3200. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3414 679. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3200. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1633 1009. Error on total polarization charges = 0.02052 SCF Done: E(RB3LYP) = -1795.82344954 A.U. after 10 cycles NFock= 10 Conv=0.60D-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 0.000006224 -0.000006992 -0.000006365 2 9 -0.000001231 -0.000000897 0.000002781 3 9 0.000004383 0.000001350 0.000001719 4 8 0.000005029 -0.000012243 -0.000000301 5 7 0.000002477 -0.000001046 0.000006829 6 7 -0.000001515 -0.000004637 0.000002450 7 7 -0.000001395 0.000009980 0.000014510 8 7 0.000011742 -0.000000175 0.000000280 9 7 -0.000004194 -0.000000156 0.000000893 10 6 0.000000369 -0.000004442 0.000000380 11 6 -0.000001119 0.000000443 -0.000000750 12 6 0.000001077 -0.000000830 0.000002519 13 6 0.000001465 0.000000734 -0.000008457 14 6 0.000001117 -0.000000052 0.000001162 15 6 -0.000000465 0.000010952 -0.000003421 16 6 -0.000002191 -0.000001514 0.000000768 17 6 -0.000000653 0.000000633 0.000002091 18 6 0.000006185 0.000000859 -0.000003701 19 6 -0.000000197 0.000000207 0.000000978 20 6 -0.000000396 -0.000000717 0.000001723 21 6 -0.000002599 -0.000002774 -0.000002906 22 6 0.000002786 0.000003068 0.000002533 23 6 -0.000004947 -0.000001039 -0.000001550 24 6 -0.000007959 -0.000006515 -0.000002475 25 6 -0.000010519 0.000003531 -0.000012245 26 6 0.000000405 0.000000708 -0.000001665 27 6 0.000004232 0.000002168 -0.000004213 28 6 -0.000005823 -0.000001474 0.000001640 29 6 0.000000241 0.000000467 0.000006510 30 6 0.000003398 0.000001319 -0.000005198 31 6 0.000003243 0.000000073 -0.000002312 32 1 0.000000443 0.000000011 0.000001525 33 1 0.000001290 -0.000001351 0.000000896 34 1 -0.000000029 0.000000919 -0.000000735 35 1 0.000000063 0.000001106 -0.000001680 36 1 0.000000370 0.000000078 -0.000000151 37 1 0.000000204 0.000000097 -0.000001371 38 1 -0.000005177 0.000004610 -0.000002332 39 1 0.000001417 0.000000901 0.000000695 40 1 0.000000181 -0.000000114 0.000000598 41 1 -0.000000313 0.000000126 0.000000394 42 1 0.000001181 -0.000000498 0.000001610 43 1 -0.000000830 0.000003387 0.000002350 44 1 -0.000000167 0.000001344 0.000001008 45 1 -0.000001018 -0.000001191 0.000002707 46 1 -0.000005704 -0.000000021 0.000001184 47 1 0.000000422 -0.000000236 0.000000648 48 1 -0.000001502 -0.000000155 -0.000001551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014510 RMS 0.000003713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017910 RMS 0.000003030 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 20 21 22 23 24 25 26 27 28 29 30 31 DE= -7.51D-08 DEPred=-1.13D-07 R= 6.62D-01 Trust test= 6.62D-01 RLast= 7.83D-03 DXMaxT set to 1.53D-01 ITU= 0 0 0 0 0 0 0 1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00034 0.00244 0.00323 0.00434 0.00531 Eigenvalues --- 0.00682 0.00888 0.01336 0.01473 0.01489 Eigenvalues --- 0.01631 0.01769 0.01788 0.02016 0.02051 Eigenvalues --- 0.02111 0.02117 0.02131 0.02145 0.02155 Eigenvalues --- 0.02160 0.02164 0.02177 0.02196 0.02228 Eigenvalues --- 0.02241 0.02281 0.02284 0.02300 0.02396 Eigenvalues --- 0.02461 0.02473 0.02902 0.03666 0.04055 Eigenvalues --- 0.04671 0.04894 0.05376 0.05474 0.05521 Eigenvalues --- 0.05624 0.05827 0.05909 0.06040 0.06645 Eigenvalues --- 0.07285 0.07879 0.08984 0.09442 0.12242 Eigenvalues --- 0.13008 0.14528 0.15218 0.15709 0.15953 Eigenvalues --- 0.15997 0.16000 0.16010 0.16015 0.16026 Eigenvalues --- 0.16037 0.16041 0.16061 0.16338 0.17207 Eigenvalues --- 0.18070 0.18818 0.19281 0.19994 0.21887 Eigenvalues --- 0.22423 0.22537 0.22829 0.23441 0.23850 Eigenvalues --- 0.23986 0.24430 0.24625 0.24931 0.24992 Eigenvalues --- 0.25067 0.25512 0.25757 0.26048 0.26195 Eigenvalues --- 0.26871 0.27372 0.28210 0.28768 0.30567 Eigenvalues --- 0.31094 0.31737 0.32322 0.34382 0.34567 Eigenvalues --- 0.34700 0.34845 0.34913 0.35070 0.35393 Eigenvalues --- 0.35560 0.35624 0.35696 0.35728 0.35785 Eigenvalues --- 0.35812 0.35976 0.35991 0.36156 0.36196 Eigenvalues --- 0.36547 0.38599 0.39788 0.41016 0.41811 Eigenvalues --- 0.42241 0.42717 0.43855 0.44694 0.45385 Eigenvalues --- 0.45636 0.46005 0.46432 0.47003 0.47420 Eigenvalues --- 0.47692 0.47892 0.48612 0.49075 0.50139 Eigenvalues --- 0.51161 0.51837 0.53442 0.54358 0.60231 Eigenvalues --- 0.63186 0.64358 1.30334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-6.84028376D-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. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.95726 0.14874 -0.08003 -0.09716 -0.09871 RFO-DIIS coefs: 0.16990 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00360686 RMS(Int)= 0.00000607 Iteration 2 RMS(Cart)= 0.00001006 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33120 -0.00000 0.00007 -0.00007 -0.00001 3.33119 R2 3.25386 -0.00000 -0.00005 0.00004 -0.00001 3.25384 R3 2.57966 0.00000 0.00003 -0.00002 0.00000 2.57966 R4 2.56341 -0.00000 -0.00006 0.00006 0.00001 2.56341 R5 2.68074 -0.00000 -0.00005 0.00005 0.00000 2.68074 R6 1.84153 0.00001 -0.00001 0.00002 0.00001 1.84154 R7 2.57210 0.00000 -0.00004 0.00004 0.00001 2.57210 R8 2.75824 0.00001 0.00002 0.00001 0.00003 2.75826 R9 2.54263 -0.00000 0.00001 -0.00002 -0.00001 2.54262 R10 2.45128 -0.00001 0.00000 -0.00001 -0.00001 2.45127 R11 2.61363 -0.00000 0.00003 -0.00003 -0.00000 2.61362 R12 2.50191 0.00000 -0.00002 0.00002 0.00000 2.50191 R13 2.50570 0.00000 0.00001 -0.00000 0.00001 2.50571 R14 2.56625 -0.00000 0.00004 -0.00005 -0.00001 2.56624 R15 2.18626 -0.00000 0.00002 -0.00002 -0.00000 2.18626 R16 2.97166 -0.00000 0.00001 -0.00003 -0.00002 2.97164 R17 2.93628 0.00001 -0.00000 0.00004 0.00003 2.93631 R18 2.91747 0.00000 -0.00007 0.00008 0.00001 2.91748 R19 2.90853 0.00000 -0.00003 0.00003 0.00000 2.90853 R20 2.85782 -0.00000 -0.00002 0.00001 -0.00001 2.85782 R21 2.06223 0.00000 -0.00001 0.00001 0.00000 2.06223 R22 2.06026 0.00000 -0.00000 0.00000 0.00000 2.06026 R23 2.05534 -0.00000 0.00000 -0.00000 -0.00000 2.05533 R24 2.63725 0.00001 -0.00005 0.00006 0.00001 2.63726 R25 2.64401 -0.00000 0.00003 -0.00004 -0.00001 2.64400 R26 2.05817 0.00000 0.00000 -0.00000 0.00000 2.05818 R27 2.06242 -0.00000 0.00000 -0.00001 -0.00000 2.06242 R28 2.06348 -0.00000 0.00001 -0.00001 -0.00000 2.06348 R29 2.61740 0.00000 0.00001 -0.00000 0.00000 2.61740 R30 2.63238 0.00000 -0.00002 0.00003 0.00000 2.63238 R31 2.04326 0.00000 -0.00000 0.00000 0.00000 2.04326 R32 2.59428 -0.00000 -0.00002 0.00002 0.00000 2.59429 R33 2.78580 -0.00001 -0.00002 -0.00002 -0.00004 2.78576 R34 2.61677 0.00000 -0.00001 0.00001 -0.00000 2.61677 R35 2.04418 0.00000 0.00000 -0.00000 -0.00000 2.04418 R36 2.61499 -0.00000 0.00004 -0.00005 -0.00000 2.61498 R37 2.04514 0.00000 0.00000 -0.00000 -0.00000 2.04514 R38 2.03887 0.00000 -0.00000 0.00000 0.00000 2.03888 R39 2.03735 0.00000 -0.00001 0.00001 0.00000 2.03735 R40 2.65612 -0.00000 0.00001 -0.00001 -0.00000 2.65612 R41 2.65436 -0.00000 -0.00001 0.00001 -0.00001 2.65435 R42 2.03952 0.00000 -0.00000 0.00000 0.00000 2.03952 R43 2.61846 -0.00000 0.00002 -0.00004 -0.00001 2.61845 R44 2.04578 0.00000 -0.00001 0.00002 0.00001 2.04579 R45 2.62150 -0.00000 0.00001 -0.00001 -0.00000 2.62150 R46 2.04361 0.00000 0.00001 0.00000 0.00001 2.04361 R47 2.65386 0.00000 -0.00001 0.00002 0.00001 2.65387 R48 2.04606 0.00000 -0.00001 0.00002 0.00000 2.04606 R49 2.65070 0.00000 0.00001 -0.00001 -0.00000 2.65070 R50 2.04629 0.00000 -0.00001 0.00002 0.00000 2.04630 R51 2.69886 -0.00000 -0.00000 0.00000 -0.00000 2.69885 A1 1.55882 0.00000 -0.00002 0.00003 0.00001 1.55883 A2 1.88926 -0.00000 0.00002 -0.00002 -0.00000 1.88925 A3 2.10556 0.00001 0.00001 0.00000 0.00002 2.10558 A4 1.90568 -0.00001 -0.00001 -0.00002 -0.00003 1.90565 A5 2.27195 -0.00000 -0.00001 0.00001 0.00001 2.27196 A6 1.96588 -0.00000 -0.00000 -0.00000 -0.00000 1.96587 A7 1.79774 0.00001 0.00003 0.00000 0.00003 1.79777 A8 1.79852 0.00001 -0.00002 0.00003 0.00001 1.79853 A9 1.87109 -0.00000 0.00003 -0.00008 -0.00005 1.87104 A10 1.90241 0.00001 0.00003 0.00001 0.00004 1.90245 A11 1.92539 -0.00000 -0.00001 -0.00000 -0.00001 1.92537 A12 1.92184 -0.00001 0.00001 -0.00003 -0.00002 1.92182 A13 1.90830 0.00000 -0.00002 0.00003 0.00001 1.90832 A14 1.93382 0.00000 -0.00003 0.00006 0.00003 1.93385 A15 1.94949 -0.00000 -0.00001 0.00000 -0.00001 1.94948 A16 1.98230 -0.00000 0.00002 -0.00006 -0.00004 1.98226 A17 1.85343 0.00000 -0.00002 0.00005 0.00003 1.85345 A18 1.92216 0.00000 0.00001 -0.00000 0.00001 1.92216 A19 1.88822 0.00000 -0.00003 0.00005 0.00002 1.88824 A20 1.86255 -0.00000 0.00003 -0.00003 -0.00001 1.86254 A21 1.96107 0.00002 -0.00003 0.00011 0.00008 1.96114 A22 1.88648 -0.00000 -0.00002 0.00002 0.00000 1.88648 A23 1.87174 -0.00001 0.00004 -0.00006 -0.00002 1.87172 A24 1.89663 -0.00000 0.00002 -0.00001 0.00000 1.89663 A25 1.94483 -0.00001 0.00001 -0.00004 -0.00003 1.94479 A26 1.90152 0.00000 -0.00001 -0.00001 -0.00002 1.90149 A27 2.15160 0.00000 0.00004 -0.00004 0.00001 2.15160 A28 2.10898 -0.00000 -0.00002 0.00001 -0.00001 2.10898 A29 2.02257 -0.00000 -0.00003 0.00003 -0.00000 2.02257 A30 1.93373 -0.00000 0.00003 -0.00003 -0.00000 1.93372 A31 1.93255 0.00000 0.00000 -0.00000 0.00000 1.93255 A32 1.91400 0.00000 -0.00001 0.00002 0.00001 1.91400 A33 1.89939 -0.00000 -0.00000 -0.00000 -0.00001 1.89938 A34 1.89512 -0.00000 -0.00002 0.00002 0.00000 1.89512 A35 1.88807 -0.00000 -0.00000 0.00000 0.00000 1.88807 A36 1.97692 -0.00000 -0.00001 0.00000 -0.00000 1.97692 A37 2.10120 -0.00000 -0.00002 0.00000 -0.00002 2.10118 A38 2.20445 0.00000 0.00003 -0.00001 0.00002 2.20447 A39 2.08497 0.00000 -0.00002 0.00003 0.00001 2.08498 A40 2.03264 -0.00000 -0.00001 0.00000 -0.00001 2.03263 A41 2.16558 -0.00000 0.00003 -0.00003 -0.00000 2.16558 A42 2.13599 0.00000 0.00001 -0.00001 0.00000 2.13599 A43 2.06422 -0.00000 0.00005 -0.00006 -0.00001 2.06421 A44 2.08294 0.00000 -0.00006 0.00007 0.00001 2.08295 A45 1.99613 0.00000 -0.00002 0.00003 0.00001 1.99614 A46 2.08240 -0.00000 -0.00003 0.00003 -0.00000 2.08240 A47 2.20462 -0.00000 0.00005 -0.00006 -0.00000 2.20462 A48 2.04294 0.00000 0.00002 -0.00002 -0.00000 2.04294 A49 2.11309 -0.00000 -0.00002 0.00001 -0.00001 2.11308 A50 2.12716 0.00000 -0.00000 0.00001 0.00001 2.12717 A51 2.06411 0.00000 0.00003 -0.00003 -0.00000 2.06410 A52 2.11878 -0.00000 -0.00002 0.00002 -0.00000 2.11878 A53 2.10029 -0.00000 -0.00000 0.00001 0.00000 2.10030 A54 1.92609 0.00000 0.00001 0.00000 0.00001 1.92610 A55 2.14707 -0.00000 -0.00004 0.00004 -0.00000 2.14706 A56 2.21001 0.00000 0.00003 -0.00004 -0.00001 2.21001 A57 1.92696 -0.00001 0.00005 -0.00006 -0.00001 1.92694 A58 2.10157 0.00000 -0.00007 0.00008 0.00001 2.10158 A59 2.25458 0.00000 0.00003 -0.00002 0.00001 2.25459 A60 2.06566 0.00000 0.00004 -0.00004 -0.00000 2.06566 A61 2.08234 0.00000 0.00002 -0.00002 -0.00000 2.08234 A62 2.13518 -0.00000 -0.00005 0.00006 0.00001 2.13519 A63 2.12186 -0.00001 0.00008 -0.00010 -0.00003 2.12183 A64 2.09391 0.00000 -0.00005 0.00006 0.00001 2.09392 A65 2.06742 0.00000 -0.00002 0.00004 0.00001 2.06743 A66 1.99673 -0.00001 -0.00001 -0.00002 -0.00003 1.99670 A67 2.12695 0.00001 0.00001 0.00001 0.00002 2.12697 A68 2.15950 0.00000 0.00000 0.00001 0.00001 2.15951 A69 2.11251 -0.00000 0.00001 -0.00001 -0.00000 2.11251 A70 2.10173 -0.00000 0.00005 -0.00006 -0.00002 2.10172 A71 2.06893 0.00000 -0.00005 0.00007 0.00002 2.06895 A72 2.11202 -0.00000 0.00003 -0.00004 -0.00001 2.11201 A73 2.07884 -0.00000 -0.00002 -0.00000 -0.00002 2.07882 A74 2.09232 0.00001 -0.00001 0.00004 0.00003 2.09236 A75 2.09293 0.00000 0.00000 -0.00000 -0.00000 2.09293 A76 2.09703 -0.00000 -0.00001 0.00001 -0.00000 2.09702 A77 2.09323 0.00000 0.00001 -0.00001 0.00001 2.09323 A78 2.09318 0.00000 -0.00002 0.00002 0.00001 2.09318 A79 2.09715 -0.00000 0.00003 -0.00003 -0.00001 2.09714 A80 2.09286 0.00000 -0.00001 0.00001 0.00000 2.09286 A81 2.08830 -0.00000 0.00000 -0.00000 -0.00000 2.08830 A82 2.09662 0.00000 0.00000 0.00001 0.00001 2.09663 A83 2.09826 0.00000 -0.00000 -0.00000 -0.00001 2.09826 A84 3.14113 0.00000 -0.00002 0.00003 0.00000 3.14113 A85 3.14182 -0.00000 -0.00003 -0.00003 -0.00006 3.14177 D1 0.01021 0.00000 0.00002 0.00006 0.00009 0.01029 D2 3.11634 0.00000 -0.00004 0.00006 0.00002 3.11636 D3 -0.00425 -0.00000 -0.00009 -0.00009 -0.00018 -0.00444 D4 -3.13390 -0.00000 -0.00060 -0.00010 -0.00070 -3.13460 D5 -2.77383 -0.00000 0.00016 -0.00022 -0.00006 -2.77389 D6 -0.69398 -0.00001 0.00020 -0.00030 -0.00010 -0.69408 D7 1.43301 -0.00000 0.00017 -0.00022 -0.00004 1.43297 D8 3.14114 -0.00000 -0.00006 0.00003 -0.00003 3.14111 D9 -0.00309 -0.00000 -0.00002 -0.00004 -0.00007 -0.00316 D10 -1.00771 -0.00000 0.00002 -0.00012 -0.00009 -1.00780 D11 1.08492 0.00000 0.00001 -0.00005 -0.00004 1.08488 D12 3.13264 -0.00000 0.00001 -0.00009 -0.00008 3.13256 D13 2.13714 -0.00000 -0.00001 -0.00002 -0.00004 2.13710 D14 -2.05342 0.00000 -0.00003 0.00004 0.00001 -2.05340 D15 -0.00569 -0.00000 -0.00003 0.00000 -0.00003 -0.00572 D16 -0.00050 0.00000 -0.00001 0.00003 0.00002 -0.00048 D17 -3.13691 0.00000 -0.00001 0.00004 0.00004 -3.13688 D18 3.13812 -0.00000 0.00002 -0.00005 -0.00003 3.13810 D19 0.00172 0.00000 0.00003 -0.00004 -0.00001 0.00170 D20 -0.01318 -0.00000 0.00005 -0.00001 0.00003 -0.01315 D21 -3.11681 -0.00000 0.00012 -0.00001 0.00010 -3.11671 D22 0.00999 -0.00000 -0.00012 -0.00006 -0.00018 0.00980 D23 -3.13971 0.00000 0.00032 -0.00010 0.00021 -3.13949 D24 0.00579 0.00001 0.00005 0.00005 0.00010 0.00589 D25 -3.13901 -0.00000 -0.00002 0.00001 -0.00001 -3.13901 D26 0.00377 0.00000 0.00004 -0.00000 0.00004 0.00381 D27 3.13994 0.00000 0.00004 -0.00002 0.00002 3.13997 D28 -0.00612 -0.00001 -0.00006 -0.00003 -0.00009 -0.00620 D29 3.13875 0.00000 0.00001 0.00001 0.00002 3.13877 D30 -0.91977 0.00000 0.00021 0.00011 0.00032 -0.91945 D31 1.26707 0.00000 0.00023 0.00006 0.00029 1.26736 D32 -2.97459 0.00000 0.00026 0.00002 0.00027 -2.97432 D33 -2.98706 0.00000 0.00015 0.00016 0.00031 -2.98675 D34 -0.80022 0.00000 0.00017 0.00011 0.00028 -0.79994 D35 1.24130 -0.00000 0.00020 0.00007 0.00027 1.24157 D36 1.16756 -0.00000 0.00020 0.00008 0.00028 1.16784 D37 -2.92878 -0.00000 0.00022 0.00003 0.00025 -2.92853 D38 -0.88726 -0.00000 0.00025 -0.00001 0.00024 -0.88702 D39 1.14378 0.00000 -0.00015 0.00006 -0.00009 1.14369 D40 -0.94295 -0.00000 -0.00012 -0.00002 -0.00014 -0.94309 D41 -3.03830 0.00000 -0.00012 0.00003 -0.00009 -3.03840 D42 -3.09146 -0.00000 -0.00009 -0.00005 -0.00014 -3.09160 D43 1.10500 -0.00000 -0.00006 -0.00013 -0.00019 1.10481 D44 -0.99035 -0.00000 -0.00006 -0.00008 -0.00014 -0.99050 D45 -0.97809 0.00000 -0.00014 0.00002 -0.00012 -0.97821 D46 -3.06482 -0.00000 -0.00010 -0.00006 -0.00017 -3.06499 D47 1.12301 0.00000 -0.00010 -0.00002 -0.00012 1.12289 D48 -3.10288 -0.00000 -0.00001 -0.00004 -0.00005 -3.10293 D49 0.04878 -0.00000 0.00004 -0.00010 -0.00006 0.04872 D50 1.12677 0.00000 -0.00003 0.00004 0.00001 1.12678 D51 -2.00475 0.00000 0.00002 -0.00002 -0.00000 -2.00476 D52 -0.99457 0.00000 -0.00000 0.00001 0.00001 -0.99456 D53 2.15709 0.00000 0.00005 -0.00005 -0.00000 2.15709 D54 1.12844 -0.00000 -0.00002 -0.00013 -0.00015 1.12828 D55 -0.98078 -0.00000 -0.00004 -0.00011 -0.00014 -0.98092 D56 -3.06303 -0.00000 -0.00003 -0.00012 -0.00015 -3.06318 D57 -1.09132 0.00000 -0.00004 -0.00006 -0.00010 -1.09142 D58 3.08265 0.00000 -0.00006 -0.00003 -0.00009 3.08256 D59 1.00040 0.00000 -0.00005 -0.00005 -0.00010 1.00030 D60 -3.12093 -0.00000 -0.00006 -0.00004 -0.00011 -3.12104 D61 1.05304 0.00000 -0.00008 -0.00002 -0.00010 1.05294 D62 -1.02921 0.00000 -0.00007 -0.00003 -0.00011 -1.02932 D63 1.91977 0.00000 0.00028 -0.00013 0.00016 1.91993 D64 -1.26225 0.00000 0.00021 -0.00013 0.00008 -1.26216 D65 -2.16204 0.00000 0.00029 -0.00017 0.00012 -2.16192 D66 0.93912 -0.00000 0.00022 -0.00017 0.00004 0.93917 D67 -0.11642 0.00000 0.00028 -0.00013 0.00015 -0.11627 D68 2.98475 0.00000 0.00021 -0.00013 0.00007 2.98482 D69 0.00706 0.00000 0.00001 -0.00001 0.00000 0.00706 D70 -3.13511 -0.00000 0.00001 -0.00003 -0.00002 -3.13513 D71 3.13904 0.00000 -0.00003 0.00005 0.00002 3.13906 D72 -0.00313 -0.00000 -0.00003 0.00003 -0.00000 -0.00313 D73 3.13522 0.00000 -0.00001 0.00001 0.00000 3.13523 D74 0.00275 0.00000 0.00000 0.00000 0.00001 0.00276 D75 0.00299 -0.00000 0.00004 -0.00005 -0.00001 0.00298 D76 -3.12949 -0.00000 0.00005 -0.00005 -0.00001 -3.12949 D77 -3.14074 -0.00000 0.00001 -0.00002 -0.00001 -3.14075 D78 0.00140 -0.00000 0.00001 -0.00002 -0.00001 0.00139 D79 0.00142 0.00000 0.00002 -0.00000 0.00001 0.00143 D80 -3.13963 0.00000 0.00001 -0.00000 0.00001 -3.13962 D81 -0.00122 0.00000 -0.00002 0.00004 0.00002 -0.00120 D82 -3.14045 0.00000 -0.00000 0.00001 0.00001 -3.14044 D83 3.13116 0.00000 -0.00003 0.00004 0.00001 3.13117 D84 -0.00807 0.00000 -0.00001 0.00002 0.00000 -0.00806 D85 -0.00202 0.00000 0.00014 0.00011 0.00024 -0.00177 D86 3.12629 0.00000 0.00071 0.00011 0.00082 3.12710 D87 -3.13484 0.00000 -0.00034 0.00015 -0.00018 -3.13503 D88 -0.00654 0.00000 0.00023 0.00016 0.00039 -0.00615 D89 3.06874 0.00000 0.00599 0.00001 0.00601 3.07474 D90 -0.07361 0.00000 0.00608 0.00004 0.00612 -0.06749 D91 -0.08202 0.00000 0.00649 -0.00003 0.00646 -0.07556 D92 3.05883 0.00000 0.00658 -0.00001 0.00656 3.06539 D93 -3.14145 0.00000 -0.00000 0.00001 0.00001 -3.14145 D94 0.00059 -0.00000 0.00000 -0.00001 -0.00001 0.00059 D95 -0.00041 0.00000 -0.00000 0.00001 0.00000 -0.00040 D96 -3.14155 -0.00000 0.00000 -0.00001 -0.00001 -3.14155 D97 3.14137 -0.00000 0.00000 -0.00002 -0.00002 3.14135 D98 -0.00068 -0.00000 0.00000 -0.00001 -0.00001 -0.00069 D99 -0.00256 -0.00000 -0.00001 0.00000 -0.00001 -0.00257 D100 3.13858 0.00000 -0.00001 0.00001 0.00000 3.13858 D101 3.13615 0.00000 0.00036 0.00002 0.00038 3.13653 D102 -0.01012 0.00000 0.00076 0.00001 0.00077 -0.00934 D103 -0.00471 -0.00000 0.00028 -0.00000 0.00028 -0.00443 D104 3.13221 -0.00000 0.00068 -0.00001 0.00067 3.13288 D105 -3.13634 -0.00000 -0.00035 0.00000 -0.00035 -3.13669 D106 0.00379 -0.00000 -0.00024 0.00000 -0.00024 0.00355 D107 0.00452 0.00000 -0.00027 0.00002 -0.00024 0.00428 D108 -3.13853 0.00000 -0.00016 0.00002 -0.00014 -3.13867 D109 0.00186 0.00000 -0.00011 -0.00002 -0.00013 0.00173 D110 3.14097 0.00000 0.00009 -0.00002 0.00007 3.14103 D111 -3.13515 0.00000 -0.00051 -0.00001 -0.00051 -3.13566 D112 0.00396 -0.00000 -0.00031 -0.00001 -0.00032 0.00364 D113 -0.00149 0.00000 0.00009 -0.00002 0.00006 -0.00143 D114 3.13980 0.00000 0.00015 -0.00004 0.00011 3.13991 D115 3.14157 -0.00000 -0.00002 -0.00003 -0.00004 3.14153 D116 -0.00032 -0.00000 0.00004 -0.00004 0.00000 -0.00032 D117 0.00127 0.00000 -0.00007 0.00002 -0.00005 0.00122 D118 3.14125 -0.00000 0.00000 -0.00001 -0.00001 3.14124 D119 -3.13784 0.00000 -0.00027 0.00002 -0.00025 -3.13809 D120 0.00213 -0.00000 -0.00020 -0.00001 -0.00021 0.00193 D121 -0.00146 -0.00000 0.00008 0.00000 0.00009 -0.00137 D122 -3.14143 0.00000 0.00001 0.00003 0.00004 -3.14138 D123 3.14043 -0.00000 0.00002 0.00002 0.00004 3.14048 D124 0.00046 0.00000 -0.00005 0.00005 -0.00000 0.00046 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.024184 0.001800 NO RMS Displacement 0.003607 0.001200 NO Predicted change in Energy=-2.833312D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750511 -1.737435 2.531401 2 9 0 -3.578901 -1.166567 1.738322 3 9 0 -7.061348 -1.180052 -1.406168 4 8 0 -0.921478 0.321211 -1.299096 5 7 0 -2.142733 2.072262 0.743968 6 7 0 1.561146 -1.010735 0.205145 7 7 0 -1.831470 2.816057 -0.352606 8 7 0 -3.458245 3.824481 0.838739 9 7 0 8.724031 0.886837 -1.620562 10 6 0 -1.588922 -0.196641 -0.159473 11 6 0 -0.887835 -1.553982 0.213265 12 6 0 -1.450351 0.815453 1.011361 13 6 0 -3.075253 -0.460842 -0.482798 14 6 0 -0.809994 -2.504697 -0.994627 15 6 0 0.483340 -1.378102 0.826430 16 6 0 -3.992136 -0.929911 0.458976 17 6 0 -3.578015 -0.246901 -1.770848 18 6 0 2.666880 -0.971750 1.035033 19 6 0 -5.326771 -1.179503 0.185359 20 6 0 -4.911058 -0.481719 -2.099938 21 6 0 -3.114265 2.692720 1.437885 22 6 0 2.413366 -1.336490 2.334023 23 6 0 -5.758904 -0.944544 -1.109069 24 6 0 3.971992 -0.569517 0.480011 25 6 0 -2.649736 3.851995 -0.252001 26 6 0 5.109103 -0.436795 1.295462 27 6 0 4.100031 -0.309625 -0.894409 28 6 0 6.331897 -0.063781 0.761061 29 6 0 5.319127 0.064638 -1.440448 30 6 0 6.446617 0.189834 -0.615445 31 6 0 7.704664 0.575004 -1.170991 32 1 0 -1.514581 -2.021234 0.974691 33 1 0 -0.392881 1.036222 1.158511 34 1 0 -1.858913 0.412557 1.935322 35 1 0 -0.175067 -2.087296 -1.774929 36 1 0 -1.803569 -2.685733 -1.408343 37 1 0 -0.391578 -3.463394 -0.681301 38 1 0 -1.095433 1.278933 -1.345590 39 1 0 -2.898009 0.105639 -2.534002 40 1 0 -5.996090 -1.541419 0.954238 41 1 0 -5.282787 -0.311741 -3.102024 42 1 0 -3.527573 2.297315 2.352715 43 1 0 3.093408 -1.402540 3.168006 44 1 0 -2.657556 4.645099 -0.983945 45 1 0 5.044633 -0.621455 2.360230 46 1 0 3.231248 -0.405857 -1.531163 47 1 0 7.198505 0.034632 1.402629 48 1 0 5.402553 0.260182 -2.502228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438319 0.000000 3 F 8.765858 4.692060 0.000000 4 O 4.659000 4.301312 6.321649 0.000000 5 N 5.106816 3.679855 6.276417 2.954954 0.000000 6 N 2.568402 5.366097 8.773391 3.193782 4.849115 7 N 5.976489 4.825639 6.665622 2.819253 1.361099 8 N 7.177301 5.072905 6.562569 4.824772 2.193132 9 N 9.364968 12.917457 15.921563 9.667426 11.184042 10 C 3.884301 2.915887 5.698140 1.418588 2.504163 11 C 2.844572 3.117327 6.393329 2.409298 3.873766 12 C 3.697506 2.997932 6.427268 2.421197 1.459610 13 C 5.035033 2.384341 4.154374 2.432425 2.964990 14 C 3.931506 4.114176 6.403395 2.844448 5.074195 15 C 1.762790 4.168705 7.870580 3.062522 4.336827 16 C 5.238296 1.365098 3.600193 3.753007 3.537592 17 C 6.282291 3.627679 3.624551 2.757261 3.709832 18 C 2.549090 6.288271 10.032012 4.471714 5.699395 19 C 6.538238 2.338142 2.354085 4.884910 4.585206 20 C 7.421556 4.120182 2.364896 4.147624 4.719560 21 C 5.979846 3.898749 6.218236 4.233608 1.345498 22 C 1.721859 6.024201 10.187429 5.202761 5.908121 23 C 7.500279 3.592957 1.356500 5.003891 5.060786 24 C 3.993767 7.678268 11.210040 5.282487 6.666223 25 C 7.109905 5.478202 6.790870 4.068135 2.101537 26 C 4.713442 8.729840 12.488840 6.608648 7.693415 27 C 4.999410 8.162819 11.206958 5.077133 6.879663 28 C 6.089917 10.019735 13.613301 7.550094 8.739698 29 C 6.316273 9.528659 12.442934 6.247477 8.030043 30 C 6.786945 10.387061 13.600255 7.400910 8.897666 31 C 8.210683 11.782021 14.871807 8.630826 10.142981 32 H 2.763066 2.361144 6.094480 3.317970 4.147833 33 H 3.299295 3.916527 7.480501 2.613520 2.075380 34 H 3.433201 2.343246 6.384926 3.368767 2.062643 35 H 4.418549 4.977626 6.955569 2.566019 5.245805 36 H 4.790008 3.919332 5.469124 3.135560 5.233163 37 H 3.821617 4.614002 7.086954 3.871137 5.978413 38 H 5.247575 4.653879 6.453094 0.974502 2.468291 39 H 6.508989 4.509420 4.500933 2.340542 3.896555 40 H 6.931270 2.568678 2.614742 5.856500 5.286896 41 H 8.376680 5.202202 2.606372 4.761532 5.507728 42 H 5.883294 3.518323 6.221643 4.902290 2.134596 43 H 2.450833 6.827839 11.139642 6.248650 6.735530 44 H 8.044211 6.483446 7.314646 4.670042 3.141691 45 H 4.440067 8.663097 12.690648 7.062136 7.843892 46 H 4.942831 7.592519 10.322429 4.222277 6.340108 47 H 6.781664 10.849334 14.584519 8.562452 9.583553 48 H 7.139285 10.034161 12.594620 6.437750 8.411466 6 7 8 9 10 6 N 0.000000 7 N 5.144440 0.000000 8 N 6.998217 2.254466 0.000000 9 N 7.631573 10.805008 12.770504 0.000000 10 C 3.273930 3.028610 4.545351 10.472139 0.000000 11 C 2.508523 4.506429 5.993838 10.085062 1.572524 12 C 3.613040 2.451138 3.621559 10.509527 1.553830 13 C 4.719305 3.507423 4.500793 11.930375 1.543866 14 C 3.048554 5.455825 7.101616 10.138636 2.575138 15 C 1.297157 4.933502 6.527106 8.889696 2.581109 16 C 5.559668 4.399935 4.799323 13.012531 2.587587 17 C 5.558684 3.800467 4.837400 12.355092 2.560381 18 C 1.383070 6.042200 7.782000 6.869906 4.487704 19 C 6.890012 5.335826 5.381278 14.316289 3.880263 20 C 6.890768 4.838632 5.412009 13.711980 3.857884 21 C 6.090542 2.206045 1.325964 12.359635 3.636844 22 C 2.316143 6.517688 7.959103 7.772157 4.851297 23 C 7.437383 5.489908 5.641860 14.607223 4.341640 24 C 2.466253 6.770194 8.639695 5.395855 5.609967 25 C 6.448772 1.323952 1.357997 11.833330 4.186328 26 C 3.755822 7.840200 9.579485 4.829379 6.858429 27 C 2.854210 6.726525 8.787614 4.831169 5.737341 28 C 4.895491 8.727788 10.534301 3.506866 7.975237 29 C 4.241088 7.738524 9.816994 3.507395 7.030669 30 C 5.097309 8.688662 10.650427 2.585090 8.057738 31 C 6.492391 9.830052 11.798672 1.156920 9.380263 32 H 3.327673 5.026084 6.161874 10.955428 2.149650 33 H 2.986162 2.742412 4.156092 9.532243 2.165074 34 H 4.088530 3.318461 3.924485 11.174433 2.198223 35 H 2.845015 5.367453 7.249802 9.384201 2.860640 36 H 4.090266 5.602237 7.083094 11.119292 2.793087 37 H 3.257983 6.450802 8.051589 10.144015 3.518183 38 H 3.834680 1.972440 4.102924 9.831136 1.956457 39 H 5.351008 3.639006 5.051636 11.684026 2.728273 40 H 7.612791 6.167618 5.936909 15.139617 4.740455 41 H 7.633176 5.408698 5.997241 14.135850 4.724034 42 H 6.438192 3.234907 2.151550 12.956782 4.035997 43 H 3.358553 7.378732 8.698930 7.737929 5.869456 44 H 7.155406 2.103902 2.153298 12.002931 5.026348 45 H 4.114682 8.152101 9.714948 5.626688 7.108686 46 H 2.483925 6.115623 8.262053 5.643555 5.015909 47 H 5.857182 9.610287 11.324630 3.491871 8.928187 48 H 4.868419 7.967713 10.118301 3.493171 7.387686 11 12 13 14 15 11 C 0.000000 12 C 2.562734 0.000000 13 C 2.542491 2.549852 0.000000 14 C 1.539129 3.931595 3.093656 0.000000 15 C 1.512291 2.930024 3.901158 2.501635 0.000000 16 C 3.175930 3.132427 1.395579 3.836527 4.512847 17 C 3.589183 3.660087 1.399147 3.655421 4.951775 18 C 3.694631 4.488457 5.961286 4.307912 2.230803 19 C 4.454792 4.437202 2.456062 4.852811 5.848744 20 C 4.763086 4.831080 2.446581 4.704559 6.202150 21 C 4.948856 2.544537 3.692628 6.183844 5.467014 22 C 3.929738 4.616124 6.231066 4.778563 2.449402 23 C 5.084024 5.114434 2.797885 5.190268 6.549789 24 C 4.965706 5.621590 7.113541 5.365340 3.597847 25 C 5.704854 3.500743 4.339919 6.659105 6.191373 26 C 6.195363 6.683957 8.375349 6.675061 4.743810 27 C 5.258723 5.975324 7.188671 5.379288 4.145284 28 C 7.392247 7.835757 9.497332 7.749008 5.994775 29 C 6.624279 7.238849 8.465155 6.660809 5.532185 30 C 7.584315 8.087026 9.544997 7.750012 6.332305 31 C 8.959899 9.414605 10.851415 9.056218 7.742857 32 H 1.091286 2.837651 2.644767 2.146716 2.104113 33 H 2.801362 1.090245 3.482846 4.165104 2.589788 34 H 2.788503 1.087636 2.844225 4.265583 3.149961 35 H 2.178388 4.220866 3.567357 1.089141 2.775522 36 H 2.179230 4.270601 2.724693 1.091387 3.454572 37 H 2.166188 4.721720 4.031977 1.091946 2.717936 38 H 3.240144 2.428168 2.773249 3.810578 3.777569 39 H 3.787166 3.894759 2.135358 3.680128 4.992746 40 H 5.161732 5.120728 3.429871 5.623306 6.482749 41 H 5.643573 5.733940 3.428670 5.408887 7.058194 42 H 5.135948 2.882707 3.981477 6.453623 5.650280 43 H 4.960214 5.496940 7.229629 5.811954 3.506569 44 H 6.556969 4.483836 5.147451 7.384659 7.030052 45 H 6.377557 6.787412 8.604717 7.005592 4.871391 46 H 4.618232 5.465656 6.393282 4.585264 3.748933 47 H 8.326294 8.692841 10.457076 8.736767 6.886310 48 H 7.087600 7.721135 8.744779 6.965139 6.161379 16 17 18 19 20 16 C 0.000000 17 C 2.368568 0.000000 18 C 6.684018 6.884555 0.000000 19 C 1.385067 2.784715 8.041366 0.000000 20 C 2.755601 1.392998 8.215432 2.425346 0.000000 21 C 3.853878 4.376346 6.856550 4.632290 5.081508 22 C 6.686671 7.343965 1.372837 8.034371 8.604524 23 C 2.362297 2.383470 8.694351 1.384734 1.383789 24 C 7.972306 7.884989 1.474163 9.323405 9.250536 25 C 5.017385 4.468730 7.293242 5.716098 5.225851 26 C 9.152892 9.214355 2.513653 10.520999 10.579905 27 C 8.227975 7.728161 2.493005 9.528231 9.092999 28 C 10.364705 10.229881 3.785739 11.726074 11.608791 29 C 9.554924 8.908724 3.773131 10.840954 10.265969 30 C 10.553472 10.100443 4.284829 11.879774 11.473948 31 C 11.905323 11.328469 5.712990 13.218785 12.693938 32 H 2.755944 3.865747 4.311575 3.983007 4.833167 33 H 4.160489 4.513605 3.661877 5.495428 5.773695 34 H 2.921037 4.138344 4.817638 4.197983 5.137961 35 H 4.571640 3.868737 4.149336 5.586311 5.011299 36 H 3.370403 3.037758 5.375197 4.149887 3.872011 37 H 4.547834 4.656858 4.302123 5.506668 5.597197 38 H 4.065260 2.944865 4.988782 5.127566 4.269418 39 H 3.350731 1.081248 6.698267 3.865928 2.141440 40 H 2.152918 3.866388 8.682057 1.081733 3.410023 41 H 3.837791 2.163904 8.985993 3.400270 1.082244 42 H 3.770551 4.845549 7.127014 4.474685 5.428000 43 H 7.600471 8.380672 2.217449 8.935622 9.626558 44 H 5.911334 5.039656 7.998430 6.512908 5.710339 45 H 9.239757 9.568498 2.744551 10.611668 10.910014 46 H 7.510830 6.815335 2.687770 8.762686 8.162500 47 H 11.271703 11.237598 4.656560 12.642721 12.616502 48 H 9.921957 9.024559 4.638294 11.154112 10.348083 21 22 23 24 25 21 C 0.000000 22 C 6.898718 0.000000 23 C 5.168247 8.876626 0.000000 24 C 7.859692 2.540655 9.866922 0.000000 25 C 2.101290 7.696941 5.779989 7.995805 0.000000 26 C 8.799883 3.025733 11.142403 1.405560 8.999331 27 C 8.154738 3.784451 9.881690 1.404624 7.955572 28 C 9.863386 4.410089 12.266238 2.429797 9.850347 29 C 9.290519 4.965204 11.128838 2.430039 8.902767 30 C 10.094111 5.224571 12.268056 2.810766 9.812602 31 C 11.328733 6.628482 13.549189 4.238936 10.899395 32 H 4.999490 4.212532 4.849287 5.696901 6.106404 33 H 3.198119 3.858318 6.153011 4.700093 3.874470 34 H 2.650000 4.633627 5.130298 6.089487 4.152050 35 H 6.466036 4.913978 5.738335 4.958478 6.611995 36 H 6.224685 5.797267 4.331971 6.434389 6.692908 37 H 7.057034 4.635042 5.944390 5.363200 7.668018 38 H 3.717823 5.717662 5.171822 5.694592 3.198819 39 H 4.745065 7.347661 3.364229 7.532399 4.393672 40 H 5.144586 8.524362 2.160961 10.026572 6.460806 41 H 5.860038 9.477948 2.144528 9.927152 5.691422 42 H 1.078926 6.964169 5.241415 8.244345 3.157875 43 H 7.635423 1.078122 9.842080 2.948076 8.502370 44 H 3.144142 8.514844 6.393600 8.560742 1.079267 45 H 8.854496 2.726817 11.351512 2.165290 9.275711 46 H 7.660416 4.058901 9.016162 2.149489 7.372350 47 H 10.649878 5.064092 13.234872 3.409781 10.691020 48 H 9.694221 5.905415 11.312399 3.410081 9.099670 26 27 28 29 30 26 C 0.000000 27 C 2.414526 0.000000 28 C 1.385622 2.789668 0.000000 29 C 2.789400 1.387237 2.426693 0.000000 30 C 2.415196 2.415315 1.404368 1.402689 0.000000 31 C 3.720761 3.721888 2.454661 2.454357 1.428170 32 H 6.818104 6.160115 8.089777 7.542104 8.414156 33 H 5.697400 5.119770 6.825732 6.350245 7.116321 34 H 7.048693 6.636109 8.288254 7.939845 8.691251 35 H 6.330395 4.712949 7.270931 5.910065 7.097634 36 H 7.755858 6.384553 8.818547 7.635338 8.772864 37 H 6.582202 5.492379 7.670913 6.755403 7.753149 38 H 6.958100 5.451599 7.836204 6.529173 7.655179 39 H 8.892294 7.199533 9.801904 8.289685 9.539915 40 H 11.165212 10.337624 12.417730 11.676819 12.660257 41 H 11.284720 9.639027 12.242786 10.737927 12.000565 42 H 9.120599 8.690242 10.262422 9.881146 10.617717 43 H 2.915838 4.325618 4.251291 5.323935 5.300393 44 H 9.557319 8.379874 10.297032 9.209587 10.142541 45 H 1.082583 3.403261 2.127296 3.871850 3.387977 46 H 3.393686 1.081434 3.871089 2.142156 3.395877 47 H 2.144604 3.872394 1.082730 3.408233 2.159177 48 H 3.872252 2.146235 3.408473 1.082854 2.157537 31 32 33 34 35 31 C 0.000000 32 H 9.815238 0.000000 33 H 8.438575 3.261907 0.000000 34 H 10.056718 2.639075 1.772468 0.000000 35 H 8.339229 3.059260 4.290557 4.780226 0.000000 36 H 10.054614 2.490768 4.736215 4.558789 1.773283 37 H 9.060772 2.466429 4.861220 4.901305 1.771029 38 H 8.829933 4.055920 2.612089 3.478202 3.516092 39 H 10.700224 4.329941 4.558103 4.598780 3.577649 40 H 14.025210 4.507168 6.171055 4.679400 6.452182 41 H 13.160133 5.808730 6.624224 6.133708 5.567996 42 H 11.897312 4.959935 3.583682 2.551658 6.892138 43 H 6.633344 5.140718 4.705299 5.416601 5.965268 44 H 11.134463 7.041494 4.768948 5.203303 7.218972 45 H 4.580043 6.848532 5.810214 6.993474 6.818614 46 H 4.593829 5.604609 4.737959 6.212573 3.806526 47 H 2.678006 8.962566 7.661065 9.080937 8.304759 48 H 2.677877 8.070971 6.898572 8.511401 6.095036 36 37 38 39 40 36 H 0.000000 37 H 1.768351 0.000000 38 H 4.027900 4.840078 0.000000 39 H 3.202604 4.738428 2.457280 0.000000 40 H 4.946562 6.146506 6.104100 4.947598 0.000000 41 H 4.539752 6.302122 4.811365 2.486769 4.298160 42 H 6.476768 7.226721 4.542011 5.392569 4.773384 43 H 6.824217 5.586538 6.716341 8.407412 9.356229 44 H 7.392599 8.424602 3.728551 4.802832 7.292145 45 H 8.084631 6.846891 7.419231 9.357764 11.167843 46 H 5.528319 4.816188 4.646841 6.231783 9.623435 47 H 9.815258 8.613264 8.825554 10.837053 13.295952 48 H 7.861501 7.124096 6.678285 8.302062 12.046659 41 42 43 44 45 41 H 0.000000 42 H 6.296199 0.000000 43 H 10.519684 7.628304 0.000000 44 H 5.995695 4.171609 9.321278 0.000000 45 H 11.687076 9.055496 2.251639 9.911802 0.000000 46 H 8.658248 8.250656 4.805680 7.777508 4.298579 47 H 13.273828 11.003234 4.694022 11.139752 2.446756 48 H 10.717431 10.366655 6.344158 9.300432 4.954683 46 47 48 46 H 0.000000 47 H 4.953816 0.000000 48 H 2.470048 4.303978 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2701725 0.0614677 0.0587321 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 3072.8741827577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.04D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.60D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-12418.chk" B after Tr= -0.000033 0.000164 0.000005 Rot= 1.000000 0.000104 0.000008 -0.000018 Ang= 0.01 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42525675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 909. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1285 577. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 909. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2375 2268. Error on total polarization charges = 0.02052 SCF Done: E(RB3LYP) = -1795.82344952 A.U. after 11 cycles NFock= 11 Conv=0.23D-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 0.000001687 0.000003656 0.000002046 2 9 0.000001267 -0.000000556 0.000000389 3 9 0.000006390 0.000001221 0.000002089 4 8 -0.000000617 0.000009471 0.000003314 5 7 0.000005938 0.000003281 -0.000003432 6 7 -0.000007078 0.000000588 0.000006862 7 7 0.000001633 -0.000006191 -0.000006033 8 7 0.000000154 -0.000004924 0.000003213 9 7 0.000000593 0.000000255 -0.000000947 10 6 -0.000004045 0.000001187 -0.000000865 11 6 0.000002968 -0.000005163 -0.000000376 12 6 -0.000001575 0.000003228 0.000000210 13 6 0.000002431 0.000001727 -0.000000356 14 6 -0.000000525 -0.000000297 -0.000000249 15 6 0.000003389 -0.000003001 -0.000002136 16 6 -0.000002282 0.000000002 0.000000440 17 6 -0.000000813 -0.000000346 0.000000185 18 6 0.000006686 0.000004247 -0.000002627 19 6 0.000003673 0.000000228 0.000001772 20 6 0.000001450 0.000000576 0.000001265 21 6 -0.000007236 0.000002204 0.000001940 22 6 -0.000001902 -0.000005909 -0.000002393 23 6 -0.000009579 -0.000001152 -0.000003257 24 6 -0.000008451 -0.000000406 -0.000002899 25 6 0.000002033 -0.000001673 0.000004242 26 6 0.000005789 0.000003076 -0.000003120 27 6 0.000004204 0.000001753 -0.000005741 28 6 -0.000004708 -0.000002236 0.000005770 29 6 0.000002810 -0.000000282 0.000003724 30 6 0.000002296 0.000001394 -0.000006787 31 6 -0.000003641 0.000000113 0.000000095 32 1 0.000000420 -0.000000229 -0.000000227 33 1 -0.000001133 0.000000115 -0.000001922 34 1 0.000000064 -0.000001068 0.000000577 35 1 -0.000000839 0.000000083 0.000001103 36 1 -0.000001098 0.000000447 -0.000000609 37 1 -0.000000689 -0.000000044 -0.000000035 38 1 0.000000779 -0.000001742 0.000000801 39 1 -0.000000344 0.000000053 0.000000134 40 1 -0.000000220 -0.000000149 0.000000247 41 1 -0.000000662 0.000000231 0.000000400 42 1 0.000000216 -0.000000046 0.000001235 43 1 -0.000008808 -0.000002465 -0.000000085 44 1 0.000000118 -0.000000312 0.000000711 45 1 0.000007362 0.000000907 -0.000000741 46 1 0.000002372 -0.000001347 0.000002992 47 1 -0.000000192 -0.000000612 -0.000000259 48 1 -0.000000285 0.000000108 -0.000000660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009579 RMS 0.000003097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012776 RMS 0.000002792 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 20 21 22 23 24 25 26 27 28 29 30 31 32 DE= 1.93D-08 DEPred=-2.83D-08 R=-6.81D-01 Trust test=-6.81D-01 RLast= 1.28D-02 DXMaxT set to 7.67D-02 ITU= -1 0 0 0 0 0 0 0 1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00050 0.00243 0.00313 0.00424 0.00519 Eigenvalues --- 0.00686 0.00889 0.01334 0.01418 0.01485 Eigenvalues --- 0.01637 0.01769 0.01790 0.02011 0.02050 Eigenvalues --- 0.02111 0.02113 0.02129 0.02145 0.02156 Eigenvalues --- 0.02162 0.02164 0.02179 0.02188 0.02227 Eigenvalues --- 0.02240 0.02280 0.02283 0.02300 0.02355 Eigenvalues --- 0.02463 0.02473 0.02900 0.03775 0.04045 Eigenvalues --- 0.04556 0.04789 0.05293 0.05431 0.05520 Eigenvalues --- 0.05572 0.05633 0.05888 0.05998 0.06574 Eigenvalues --- 0.07361 0.07819 0.08981 0.09460 0.11710 Eigenvalues --- 0.12794 0.14201 0.15129 0.15670 0.15901 Eigenvalues --- 0.15998 0.16001 0.16010 0.16012 0.16023 Eigenvalues --- 0.16034 0.16042 0.16068 0.16349 0.17157 Eigenvalues --- 0.18070 0.18376 0.19364 0.19984 0.21949 Eigenvalues --- 0.22288 0.22452 0.22967 0.23543 0.23848 Eigenvalues --- 0.24043 0.24445 0.24621 0.24926 0.24996 Eigenvalues --- 0.25079 0.25491 0.25764 0.26168 0.26510 Eigenvalues --- 0.26892 0.27492 0.28319 0.28820 0.30472 Eigenvalues --- 0.30866 0.31764 0.32066 0.34146 0.34565 Eigenvalues --- 0.34689 0.34831 0.34919 0.35060 0.35407 Eigenvalues --- 0.35551 0.35624 0.35650 0.35708 0.35779 Eigenvalues --- 0.35793 0.35883 0.36054 0.36116 0.36430 Eigenvalues --- 0.36454 0.38402 0.39319 0.40985 0.41770 Eigenvalues --- 0.42301 0.42761 0.43656 0.44482 0.45367 Eigenvalues --- 0.45692 0.46267 0.46500 0.46930 0.47424 Eigenvalues --- 0.47715 0.47883 0.48384 0.49105 0.50238 Eigenvalues --- 0.50950 0.51858 0.53369 0.54393 0.59973 Eigenvalues --- 0.62924 0.64213 1.29452 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-3.44736720D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50276 0.48259 0.01596 0.00519 -0.06242 RFO-DIIS coefs: 0.04448 0.01144 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00170634 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000228 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 3.33119 -0.00000 0.00000 -0.00001 -0.00000 3.33119 R2 3.25384 -0.00000 0.00001 -0.00001 -0.00001 3.25383 R3 2.57966 0.00000 -0.00000 0.00000 0.00000 2.57966 R4 2.56341 -0.00001 -0.00000 -0.00002 -0.00002 2.56340 R5 2.68074 -0.00000 -0.00000 0.00000 -0.00000 2.68074 R6 1.84154 -0.00000 -0.00001 0.00000 -0.00000 1.84154 R7 2.57210 -0.00000 -0.00000 -0.00000 -0.00001 2.57210 R8 2.75826 -0.00001 -0.00001 0.00000 -0.00001 2.75825 R9 2.54262 0.00000 0.00000 0.00000 0.00001 2.54263 R10 2.45127 -0.00000 0.00000 -0.00000 -0.00000 2.45127 R11 2.61362 0.00000 0.00000 0.00000 0.00001 2.61363 R12 2.50191 -0.00000 -0.00000 0.00000 0.00000 2.50191 R13 2.50571 -0.00001 -0.00000 -0.00000 -0.00001 2.50570 R14 2.56624 0.00000 0.00000 -0.00000 0.00000 2.56625 R15 2.18626 0.00000 0.00000 0.00000 0.00000 2.18626 R16 2.97164 0.00001 0.00001 0.00001 0.00001 2.97166 R17 2.93631 -0.00001 -0.00002 0.00001 -0.00001 2.93631 R18 2.91748 -0.00000 -0.00000 -0.00001 -0.00001 2.91747 R19 2.90853 -0.00000 -0.00000 -0.00000 -0.00000 2.90853 R20 2.85782 0.00000 0.00000 -0.00000 0.00000 2.85782 R21 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06223 R22 2.06026 -0.00000 -0.00000 -0.00000 -0.00000 2.06026 R23 2.05533 0.00000 0.00000 -0.00000 0.00000 2.05533 R24 2.63726 -0.00000 -0.00001 0.00001 -0.00000 2.63726 R25 2.64400 0.00000 0.00000 -0.00000 0.00000 2.64400 R26 2.05818 -0.00000 -0.00000 0.00000 -0.00000 2.05818 R27 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R28 2.06348 -0.00000 0.00000 -0.00000 0.00000 2.06348 R29 2.61740 -0.00000 -0.00000 -0.00001 -0.00001 2.61739 R30 2.63238 0.00000 -0.00000 -0.00000 -0.00000 2.63238 R31 2.04326 -0.00000 -0.00000 0.00000 0.00000 2.04326 R32 2.59429 0.00001 -0.00000 0.00001 0.00000 2.59429 R33 2.78576 0.00001 0.00002 -0.00001 0.00001 2.78577 R34 2.61677 0.00000 0.00000 0.00001 0.00001 2.61677 R35 2.04418 0.00000 -0.00000 0.00000 0.00000 2.04418 R36 2.61498 0.00000 0.00000 0.00000 0.00000 2.61499 R37 2.04514 0.00000 0.00000 0.00000 0.00000 2.04515 R38 2.03888 0.00000 0.00000 -0.00000 -0.00000 2.03888 R39 2.03735 -0.00001 -0.00000 -0.00001 -0.00001 2.03734 R40 2.65612 0.00001 -0.00000 0.00001 0.00001 2.65613 R41 2.65435 0.00000 0.00000 0.00000 0.00001 2.65436 R42 2.03952 -0.00000 -0.00000 -0.00000 -0.00000 2.03952 R43 2.61845 -0.00000 0.00001 -0.00001 -0.00000 2.61844 R44 2.04579 -0.00000 -0.00000 0.00000 -0.00000 2.04578 R45 2.62150 -0.00000 0.00000 -0.00000 -0.00000 2.62150 R46 2.04361 -0.00000 -0.00000 -0.00000 -0.00001 2.04361 R47 2.65387 0.00000 -0.00001 0.00001 0.00000 2.65388 R48 2.04606 -0.00000 -0.00000 0.00000 -0.00000 2.04606 R49 2.65070 -0.00000 -0.00000 -0.00000 -0.00000 2.65069 R50 2.04630 0.00000 -0.00000 0.00000 -0.00000 2.04630 R51 2.69885 -0.00000 0.00000 -0.00001 -0.00001 2.69885 A1 1.55883 -0.00000 -0.00001 0.00000 -0.00000 1.55882 A2 1.88925 -0.00000 0.00000 -0.00001 -0.00001 1.88925 A3 2.10558 -0.00000 -0.00001 0.00001 -0.00000 2.10558 A4 1.90565 0.00001 0.00001 -0.00000 0.00001 1.90566 A5 2.27196 -0.00000 -0.00000 -0.00001 -0.00001 2.27195 A6 1.96587 0.00001 0.00000 0.00001 0.00001 1.96588 A7 1.79777 -0.00001 -0.00001 0.00001 -0.00001 1.79776 A8 1.79853 0.00000 -0.00001 0.00001 -0.00000 1.79853 A9 1.87104 0.00000 0.00002 -0.00000 0.00002 1.87106 A10 1.90245 -0.00001 -0.00001 -0.00001 -0.00002 1.90242 A11 1.92537 0.00000 0.00001 0.00000 0.00001 1.92538 A12 1.92182 0.00000 0.00001 0.00001 0.00001 1.92183 A13 1.90832 -0.00000 -0.00001 -0.00000 -0.00001 1.90831 A14 1.93385 -0.00000 -0.00001 0.00001 -0.00001 1.93384 A15 1.94948 -0.00000 0.00000 -0.00000 0.00000 1.94948 A16 1.98226 0.00000 0.00002 -0.00000 0.00002 1.98228 A17 1.85345 -0.00000 -0.00001 -0.00001 -0.00002 1.85343 A18 1.92216 0.00000 -0.00000 0.00001 0.00001 1.92217 A19 1.88824 -0.00000 -0.00001 0.00001 -0.00001 1.88824 A20 1.86254 -0.00000 0.00000 -0.00000 -0.00000 1.86254 A21 1.96114 -0.00001 -0.00003 -0.00000 -0.00003 1.96111 A22 1.88648 0.00000 -0.00000 0.00000 0.00000 1.88648 A23 1.87172 0.00000 0.00001 -0.00000 0.00001 1.87173 A24 1.89663 0.00000 -0.00000 -0.00001 -0.00001 1.89661 A25 1.94479 0.00000 0.00001 0.00001 0.00002 1.94481 A26 1.90149 -0.00000 0.00001 0.00000 0.00001 1.90151 A27 2.15160 -0.00000 -0.00000 -0.00001 -0.00001 2.15160 A28 2.10898 0.00000 0.00000 0.00001 0.00001 2.10898 A29 2.02257 -0.00000 -0.00000 0.00000 -0.00000 2.02256 A30 1.93372 -0.00000 -0.00000 0.00000 0.00000 1.93372 A31 1.93255 -0.00000 -0.00000 -0.00000 -0.00000 1.93254 A32 1.91400 -0.00000 -0.00000 -0.00000 -0.00000 1.91400 A33 1.89938 0.00000 0.00000 -0.00000 0.00000 1.89938 A34 1.89512 0.00000 0.00000 0.00001 0.00001 1.89513 A35 1.88807 0.00000 0.00000 -0.00000 -0.00000 1.88807 A36 1.97692 -0.00000 0.00000 -0.00000 -0.00000 1.97691 A37 2.10118 -0.00000 0.00001 -0.00001 0.00000 2.10118 A38 2.20447 0.00000 -0.00001 0.00001 0.00000 2.20447 A39 2.08498 -0.00000 -0.00001 0.00000 -0.00001 2.08497 A40 2.03263 0.00000 0.00000 0.00000 0.00000 2.03263 A41 2.16558 0.00000 0.00000 -0.00000 0.00000 2.16558 A42 2.13599 -0.00000 -0.00000 -0.00000 -0.00000 2.13599 A43 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 A44 2.08295 0.00000 -0.00000 -0.00000 -0.00000 2.08295 A45 1.99614 -0.00001 -0.00001 -0.00001 -0.00002 1.99612 A46 2.08240 0.00000 0.00000 0.00000 0.00000 2.08240 A47 2.20462 0.00001 0.00001 0.00001 0.00002 2.20464 A48 2.04294 0.00000 0.00000 0.00000 0.00000 2.04294 A49 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 A50 2.12717 -0.00000 -0.00000 -0.00001 -0.00001 2.12716 A51 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 A52 2.11878 0.00000 0.00000 0.00000 0.00000 2.11878 A53 2.10030 -0.00000 -0.00000 -0.00000 -0.00001 2.10029 A54 1.92610 -0.00000 -0.00000 -0.00000 -0.00000 1.92610 A55 2.14706 0.00000 0.00000 -0.00000 -0.00000 2.14706 A56 2.21001 0.00000 0.00000 0.00000 0.00001 2.21001 A57 1.92694 0.00001 0.00001 0.00001 0.00001 1.92696 A58 2.10158 -0.00001 -0.00001 -0.00004 -0.00005 2.10153 A59 2.25459 0.00001 -0.00000 0.00004 0.00003 2.25462 A60 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 A61 2.08234 0.00000 0.00000 0.00000 0.00001 2.08234 A62 2.13519 -0.00000 -0.00000 -0.00001 -0.00001 2.13518 A63 2.12183 0.00001 0.00001 0.00001 0.00002 2.12185 A64 2.09392 0.00000 -0.00001 0.00000 -0.00000 2.09392 A65 2.06743 -0.00001 -0.00001 -0.00001 -0.00002 2.06741 A66 1.99670 0.00000 0.00001 -0.00001 0.00001 1.99671 A67 2.12697 -0.00000 -0.00001 0.00000 -0.00001 2.12696 A68 2.15951 -0.00000 -0.00000 0.00001 0.00000 2.15951 A69 2.11251 0.00000 0.00000 0.00000 0.00001 2.11252 A70 2.10172 0.00001 0.00001 0.00003 0.00004 2.10176 A71 2.06895 -0.00001 -0.00001 -0.00003 -0.00004 2.06890 A72 2.11201 0.00000 0.00001 0.00000 0.00001 2.11202 A73 2.07882 -0.00000 0.00001 -0.00002 -0.00002 2.07880 A74 2.09236 -0.00000 -0.00001 0.00002 0.00001 2.09236 A75 2.09293 0.00000 0.00000 0.00000 0.00001 2.09293 A76 2.09702 -0.00000 0.00000 -0.00001 -0.00001 2.09701 A77 2.09323 -0.00000 -0.00000 0.00001 0.00000 2.09324 A78 2.09318 0.00000 -0.00000 0.00000 0.00000 2.09319 A79 2.09714 -0.00000 0.00000 -0.00001 -0.00001 2.09714 A80 2.09286 -0.00000 -0.00000 0.00000 0.00000 2.09286 A81 2.08830 -0.00000 -0.00000 -0.00001 -0.00001 2.08829 A82 2.09663 0.00000 -0.00000 0.00001 0.00000 2.09663 A83 2.09826 -0.00000 0.00000 -0.00000 0.00000 2.09826 A84 3.14113 0.00000 -0.00000 0.00000 0.00000 3.14113 A85 3.14177 0.00000 0.00003 -0.00001 0.00002 3.14178 D1 0.01029 -0.00000 -0.00004 0.00003 -0.00002 0.01027 D2 3.11636 -0.00000 -0.00001 0.00002 0.00002 3.11638 D3 -0.00444 0.00000 0.00009 -0.00003 0.00006 -0.00438 D4 -3.13460 0.00000 0.00033 -0.00005 0.00028 -3.13432 D5 -2.77389 -0.00000 0.00006 -0.00012 -0.00007 -2.77396 D6 -0.69408 0.00000 0.00007 -0.00012 -0.00005 -0.69413 D7 1.43297 -0.00000 0.00005 -0.00012 -0.00007 1.43289 D8 3.14111 -0.00000 0.00001 -0.00004 -0.00004 3.14108 D9 -0.00316 0.00000 0.00003 -0.00001 0.00003 -0.00313 D10 -1.00780 0.00000 0.00002 0.00003 0.00005 -1.00775 D11 1.08488 -0.00000 -0.00000 0.00002 0.00001 1.08489 D12 3.13256 0.00000 0.00001 0.00003 0.00004 3.13260 D13 2.13710 0.00000 -0.00001 -0.00002 -0.00003 2.13707 D14 -2.05340 -0.00000 -0.00004 -0.00003 -0.00007 -2.05347 D15 -0.00572 0.00000 -0.00002 -0.00002 -0.00004 -0.00576 D16 -0.00048 -0.00000 -0.00001 -0.00001 -0.00003 -0.00051 D17 -3.13688 -0.00000 -0.00002 0.00001 -0.00001 -3.13689 D18 3.13810 0.00000 0.00002 0.00003 0.00005 3.13814 D19 0.00170 0.00000 0.00001 0.00005 0.00006 0.00177 D20 -0.01315 0.00000 -0.00001 -0.00002 -0.00003 -0.01318 D21 -3.11671 0.00000 -0.00005 -0.00001 -0.00007 -3.11678 D22 0.00980 -0.00000 0.00008 -0.00000 0.00008 0.00988 D23 -3.13949 -0.00000 -0.00010 0.00000 -0.00010 -3.13959 D24 0.00589 -0.00000 -0.00005 0.00002 -0.00002 0.00586 D25 -3.13901 -0.00000 0.00000 -0.00001 -0.00001 -3.13902 D26 0.00381 0.00000 -0.00002 0.00003 0.00001 0.00382 D27 3.13997 -0.00000 -0.00001 0.00001 -0.00001 3.13996 D28 -0.00620 0.00000 0.00004 -0.00003 0.00001 -0.00619 D29 3.13877 -0.00000 -0.00001 0.00000 -0.00001 3.13876 D30 -0.91945 -0.00000 -0.00012 0.00002 -0.00010 -0.91955 D31 1.26736 -0.00000 -0.00010 0.00003 -0.00008 1.26728 D32 -2.97432 -0.00000 -0.00010 0.00001 -0.00008 -2.97440 D33 -2.98675 -0.00000 -0.00012 0.00002 -0.00009 -2.98684 D34 -0.79994 0.00000 -0.00010 0.00003 -0.00007 -0.80001 D35 1.24157 0.00000 -0.00010 0.00002 -0.00007 1.24149 D36 1.16784 -0.00000 -0.00010 0.00001 -0.00009 1.16776 D37 -2.92853 0.00000 -0.00008 0.00002 -0.00006 -2.92860 D38 -0.88702 0.00000 -0.00008 0.00001 -0.00007 -0.88709 D39 1.14369 -0.00000 0.00003 0.00003 0.00006 1.14375 D40 -0.94309 0.00000 0.00005 0.00003 0.00009 -0.94300 D41 -3.03840 -0.00000 0.00003 0.00003 0.00007 -3.03833 D42 -3.09160 0.00000 0.00006 0.00002 0.00008 -3.09152 D43 1.10481 0.00000 0.00008 0.00003 0.00011 1.10492 D44 -0.99050 0.00000 0.00006 0.00003 0.00008 -0.99041 D45 -0.97821 -0.00000 0.00004 0.00003 0.00007 -0.97814 D46 -3.06499 0.00000 0.00007 0.00003 0.00010 -3.06489 D47 1.12289 -0.00000 0.00004 0.00003 0.00008 1.12296 D48 -3.10293 0.00000 0.00001 0.00003 0.00004 -3.10289 D49 0.04872 0.00000 0.00002 0.00002 0.00003 0.04875 D50 1.12678 -0.00000 -0.00002 0.00003 0.00001 1.12680 D51 -2.00476 -0.00000 -0.00001 0.00002 0.00001 -2.00474 D52 -0.99456 -0.00000 -0.00001 0.00002 0.00001 -0.99455 D53 2.15709 -0.00000 -0.00001 0.00001 0.00000 2.15709 D54 1.12828 0.00000 0.00008 0.00002 0.00010 1.12838 D55 -0.98092 0.00000 0.00008 0.00002 0.00010 -0.98083 D56 -3.06318 0.00000 0.00008 0.00003 0.00010 -3.06308 D57 -1.09142 -0.00000 0.00005 0.00002 0.00007 -1.09135 D58 3.08256 -0.00000 0.00005 0.00002 0.00007 3.08263 D59 1.00030 -0.00000 0.00005 0.00002 0.00007 1.00038 D60 -3.12104 -0.00000 0.00006 0.00001 0.00007 -3.12097 D61 1.05294 -0.00000 0.00005 0.00002 0.00007 1.05301 D62 -1.02932 0.00000 0.00006 0.00002 0.00008 -1.02924 D63 1.91993 -0.00000 -0.00006 0.00001 -0.00005 1.91988 D64 -1.26216 -0.00000 -0.00001 0.00000 -0.00001 -1.26218 D65 -2.16192 -0.00000 -0.00004 0.00001 -0.00003 -2.16195 D66 0.93917 0.00000 0.00000 0.00001 0.00001 0.93918 D67 -0.11627 -0.00000 -0.00005 0.00002 -0.00003 -0.11631 D68 2.98482 -0.00000 -0.00001 0.00001 0.00000 2.98482 D69 0.00706 -0.00000 -0.00000 -0.00001 -0.00001 0.00705 D70 -3.13513 -0.00000 0.00001 -0.00001 -0.00000 -3.13513 D71 3.13906 -0.00000 -0.00001 -0.00000 -0.00001 3.13905 D72 -0.00313 -0.00000 0.00000 -0.00000 -0.00000 -0.00314 D73 3.13523 0.00000 -0.00000 0.00001 0.00001 3.13523 D74 0.00276 0.00000 -0.00001 0.00001 0.00000 0.00276 D75 0.00298 0.00000 0.00001 -0.00000 0.00001 0.00298 D76 -3.12949 0.00000 0.00000 -0.00000 0.00000 -3.12949 D77 -3.14075 0.00000 0.00001 0.00000 0.00001 -3.14074 D78 0.00139 0.00000 0.00001 0.00000 0.00001 0.00140 D79 0.00143 -0.00000 -0.00001 0.00000 -0.00000 0.00143 D80 -3.13962 -0.00000 -0.00001 0.00001 0.00000 -3.13962 D81 -0.00120 -0.00000 -0.00001 0.00000 -0.00000 -0.00120 D82 -3.14044 -0.00000 -0.00001 0.00000 -0.00000 -3.14044 D83 3.13117 -0.00000 -0.00000 0.00000 -0.00000 3.13117 D84 -0.00806 -0.00000 -0.00000 0.00000 0.00000 -0.00806 D85 -0.00177 -0.00000 -0.00012 0.00002 -0.00009 -0.00187 D86 3.12710 -0.00000 -0.00039 0.00005 -0.00033 3.12677 D87 -3.13503 -0.00000 0.00008 0.00002 0.00010 -3.13493 D88 -0.00615 0.00000 -0.00019 0.00005 -0.00014 -0.00629 D89 3.07474 -0.00000 -0.00287 -0.00001 -0.00288 3.07186 D90 -0.06749 -0.00000 -0.00292 -0.00001 -0.00293 -0.07042 D91 -0.07556 -0.00000 -0.00308 -0.00000 -0.00308 -0.07864 D92 3.06539 -0.00000 -0.00313 -0.00000 -0.00313 3.06226 D93 -3.14145 0.00000 -0.00000 0.00000 -0.00000 -3.14145 D94 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D95 -0.00040 -0.00000 -0.00000 -0.00000 -0.00000 -0.00040 D96 -3.14155 0.00000 0.00000 -0.00000 0.00000 -3.14155 D97 3.14135 0.00000 0.00001 -0.00000 0.00000 3.14136 D98 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D99 -0.00257 -0.00000 0.00001 -0.00000 0.00000 -0.00257 D100 3.13858 -0.00000 0.00000 -0.00000 -0.00000 3.13858 D101 3.13653 -0.00000 -0.00018 0.00000 -0.00018 3.13635 D102 -0.00934 -0.00000 -0.00037 0.00001 -0.00035 -0.00970 D103 -0.00443 0.00000 -0.00013 -0.00000 -0.00013 -0.00456 D104 3.13288 0.00000 -0.00032 0.00001 -0.00031 3.13257 D105 -3.13669 0.00000 0.00017 -0.00001 0.00016 -3.13653 D106 0.00355 -0.00000 0.00011 -0.00001 0.00011 0.00365 D107 0.00428 -0.00000 0.00012 -0.00000 0.00011 0.00439 D108 -3.13867 -0.00000 0.00006 -0.00000 0.00006 -3.13861 D109 0.00173 -0.00000 0.00006 0.00000 0.00007 0.00179 D110 3.14103 0.00000 -0.00003 0.00001 -0.00002 3.14101 D111 -3.13566 -0.00000 0.00025 -0.00001 0.00024 -3.13543 D112 0.00364 -0.00000 0.00015 -0.00000 0.00015 0.00379 D113 -0.00143 -0.00000 -0.00003 0.00000 -0.00003 -0.00146 D114 3.13991 -0.00000 -0.00005 -0.00000 -0.00005 3.13986 D115 3.14153 0.00000 0.00002 0.00000 0.00003 3.14155 D116 -0.00032 0.00000 0.00000 -0.00000 0.00000 -0.00031 D117 0.00122 -0.00000 0.00002 -0.00000 0.00002 0.00124 D118 3.14124 -0.00000 0.00000 -0.00001 -0.00001 3.14123 D119 -3.13809 -0.00000 0.00012 -0.00001 0.00011 -3.13798 D120 0.00193 -0.00000 0.00010 -0.00002 0.00008 0.00201 D121 -0.00137 0.00000 -0.00004 0.00000 -0.00004 -0.00141 D122 -3.14138 0.00000 -0.00002 0.00001 -0.00001 -3.14139 D123 3.14048 0.00000 -0.00002 0.00000 -0.00002 3.14046 D124 0.00046 0.00000 0.00000 0.00001 0.00001 0.00047 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.011388 0.001800 NO RMS Displacement 0.001706 0.001200 NO Predicted change in Energy=-1.709986D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750581 -1.737930 2.531001 2 9 0 -3.578884 -1.167001 1.738038 3 9 0 -7.061264 -1.179663 -1.406525 4 8 0 -0.921455 0.321817 -1.298834 5 7 0 -2.142941 2.072109 0.744692 6 7 0 1.561189 -1.010645 0.204924 7 7 0 -1.831798 2.816212 -0.351703 8 7 0 -3.458703 3.824112 0.839919 9 7 0 8.724360 0.886059 -1.620697 10 6 0 -1.588913 -0.196438 -0.159405 11 6 0 -0.887796 -1.553882 0.212936 12 6 0 -1.450426 0.815307 1.011735 13 6 0 -3.075219 -0.460593 -0.482856 14 6 0 -0.809998 -2.504268 -0.995214 15 6 0 0.483392 -1.378178 0.826123 16 6 0 -3.992108 -0.929972 0.458758 17 6 0 -3.577958 -0.246291 -1.770854 18 6 0 2.666931 -0.971812 1.034814 19 6 0 -5.326725 -1.179527 0.185038 20 6 0 -4.910986 -0.481052 -2.100043 21 6 0 -3.114568 2.692247 1.438772 22 6 0 2.413430 -1.336946 2.333699 23 6 0 -5.758844 -0.944198 -1.109331 24 6 0 3.972058 -0.569537 0.479844 25 6 0 -2.650200 3.852017 -0.250817 26 6 0 5.108408 -0.433643 1.295844 27 6 0 4.100913 -0.312877 -0.895110 28 6 0 6.331266 -0.060830 0.761454 29 6 0 5.320077 0.061174 -1.441141 30 6 0 6.446819 0.189453 -0.615595 31 6 0 7.704933 0.574410 -1.171130 32 1 0 -1.514530 -2.021337 0.974246 33 1 0 -0.392975 1.036142 1.158913 34 1 0 -1.858930 0.412104 1.935588 35 1 0 -0.175029 -2.086698 -1.775391 36 1 0 -1.803579 -2.685122 -1.408995 37 1 0 -0.391656 -3.463080 -0.682139 38 1 0 -1.095502 1.279534 -1.345047 39 1 0 -2.897949 0.106496 -2.533893 40 1 0 -5.996053 -1.541694 0.953792 41 1 0 -5.282699 -0.310791 -3.102087 42 1 0 -3.527812 2.296547 2.353503 43 1 0 3.093492 -1.403464 3.167621 44 1 0 -2.658134 4.645304 -0.982560 45 1 0 5.043282 -0.615474 2.361058 46 1 0 3.232711 -0.411510 -1.532283 47 1 0 7.197263 0.040069 1.403459 48 1 0 5.404131 0.254156 -2.503339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438358 0.000000 3 F 8.765883 4.692058 0.000000 4 O 4.658959 4.301291 6.321653 0.000000 5 N 5.106835 3.679742 6.276277 2.954920 0.000000 6 N 2.568398 5.366120 8.773371 3.193785 4.849258 7 N 5.976527 4.825486 6.665357 2.819182 1.361096 8 N 7.177335 5.072699 6.562219 4.824724 2.193128 9 N 9.364991 12.917661 15.921652 9.667662 11.184811 10 C 3.884291 2.915865 5.698129 1.418586 2.504125 11 C 2.844570 3.117302 6.393310 2.409321 3.873753 12 C 3.697515 2.997899 6.427239 2.421172 1.459603 13 C 5.035044 2.384337 4.154369 2.432424 2.964894 14 C 3.931523 4.114084 6.403288 2.844533 5.074174 15 C 1.762788 4.168726 7.870576 3.062519 4.336904 16 C 5.238328 1.365099 3.600187 3.753001 3.537466 17 C 6.282292 3.627676 3.624547 2.757274 3.709747 18 C 2.549100 6.288310 10.032005 4.471678 5.699517 19 C 6.538272 2.338143 2.354082 4.884907 4.585066 20 C 7.421566 4.120180 2.364893 4.147637 4.719451 21 C 5.979867 3.898583 6.218023 4.233576 1.345502 22 C 1.721854 6.024244 10.187436 5.202715 5.908224 23 C 7.500309 3.592962 1.356490 5.003903 5.060658 24 C 3.993783 7.678330 11.210033 5.282488 6.666457 25 C 7.109945 5.478005 6.790504 4.068072 2.101528 26 C 4.713537 8.729399 12.488406 6.607747 7.691854 27 C 4.999374 8.163473 11.207456 5.078386 6.882065 28 C 6.089993 10.019402 13.612927 7.549382 8.738530 29 C 6.316248 9.529277 12.443412 6.248592 8.032333 30 C 6.786973 10.387217 13.600308 7.401067 8.898245 31 C 8.210707 11.782203 14.871878 8.631030 10.143673 32 H 2.763066 2.361108 6.094486 3.317982 4.147758 33 H 3.299367 3.916535 7.480464 2.613441 2.075376 34 H 3.433178 2.343254 6.384961 3.368754 2.062647 35 H 4.418530 4.977575 6.955503 2.566166 5.245872 36 H 4.790039 3.919211 5.468973 3.135596 5.233047 37 H 3.821664 4.613855 7.086777 3.871234 5.978391 38 H 5.247557 4.653830 6.453042 0.974499 2.468261 39 H 6.508980 4.509419 4.500928 2.340569 3.896509 40 H 6.931317 2.568684 2.614735 5.856496 5.286754 41 H 8.376686 5.202201 2.606369 4.761551 5.507631 42 H 5.883295 3.518177 6.221505 4.902267 2.134599 43 H 2.450792 6.827900 11.139658 6.248649 6.735757 44 H 8.044260 6.483234 7.314201 4.669970 3.141680 45 H 4.440278 8.662222 12.689879 7.060553 7.840762 46 H 4.942736 7.593656 10.323362 4.224851 6.344338 47 H 6.781765 10.848701 14.583873 8.561270 9.581366 48 H 7.139224 10.035115 12.595432 6.439599 8.415043 6 7 8 9 10 6 N 0.000000 7 N 5.144612 0.000000 8 N 6.998386 2.254472 0.000000 9 N 7.631604 10.805938 12.771601 0.000000 10 C 3.273960 3.028536 4.545282 10.472381 0.000000 11 C 2.508525 4.506404 5.993788 10.085090 1.572532 12 C 3.613152 2.451129 3.621548 10.510041 1.553826 13 C 4.719309 3.507243 4.500610 11.930558 1.543860 14 C 3.048568 5.455795 7.101532 10.138516 2.575144 15 C 1.297157 4.933588 6.527184 8.889726 2.581129 16 C 5.559680 4.399737 4.799075 13.012711 2.587575 17 C 5.558666 3.800262 4.837204 12.355233 2.560382 18 C 1.383073 6.042360 7.782176 6.869924 4.487714 19 C 6.890013 5.335592 5.380965 14.316434 3.880250 20 C 6.890746 4.838393 5.411741 13.712090 3.857881 21 C 6.090689 2.206052 1.325961 12.360537 3.636797 22 C 2.316133 6.517827 7.959261 7.772183 4.851296 23 C 7.437376 5.489661 5.641543 14.607345 4.341639 24 C 2.466262 6.770489 8.640024 5.395869 5.610013 25 C 6.448951 1.323953 1.357999 11.834445 4.186248 26 C 3.755769 7.838522 9.577668 4.829382 6.857706 27 C 2.854322 6.729305 8.790495 4.831167 5.738374 28 C 4.895458 8.726518 10.532921 3.506870 7.974686 29 C 4.241175 7.741216 9.819874 3.507394 7.031597 30 C 5.097339 8.689362 10.651227 2.585088 8.057916 31 C 6.492420 9.830889 11.799646 1.156921 9.380478 32 H 3.327672 5.026001 6.161747 10.955434 2.149641 33 H 2.986334 2.742411 4.156106 9.532814 2.165060 34 H 4.088598 3.318460 3.924482 11.174875 2.198233 35 H 2.844994 5.367523 7.249830 9.384047 2.860693 36 H 4.090266 5.602083 7.082879 11.119157 2.793046 37 H 3.258055 6.450792 8.051497 10.143848 3.518185 38 H 3.834754 1.972371 4.102886 9.831607 1.956449 39 H 5.350984 3.638845 5.051506 11.684165 2.728284 40 H 7.612800 6.167389 5.936581 15.139766 4.740443 41 H 7.633146 5.408464 5.996983 14.135935 4.724035 42 H 6.438311 3.234912 2.151549 12.957602 4.035965 43 H 3.358546 7.379010 8.699253 7.737995 5.869491 44 H 7.155596 2.103898 2.153299 12.004178 5.026259 45 H 4.114614 8.148759 9.711206 5.626660 7.107344 46 H 2.484117 6.120557 8.266974 5.643554 5.017879 47 H 5.857116 9.607888 11.321933 3.491882 8.927226 48 H 4.868532 7.971972 10.122835 3.493176 7.389162 11 12 13 14 15 11 C 0.000000 12 C 2.562750 0.000000 13 C 2.542484 2.549838 0.000000 14 C 1.539127 3.931612 3.093598 0.000000 15 C 1.512292 2.930099 3.901167 2.501640 0.000000 16 C 3.175916 3.132400 1.395578 3.836439 4.512865 17 C 3.589177 3.660080 1.399147 3.655364 4.951770 18 C 3.694641 4.488536 5.961288 4.307954 2.230813 19 C 4.454774 4.437171 2.456059 4.852706 5.848753 20 C 4.763076 4.831064 2.446580 4.704482 6.202144 21 C 4.948818 2.544530 3.692506 6.183777 5.467085 22 C 3.929731 4.616184 6.231070 4.778575 2.449394 23 C 5.084016 5.114416 2.797890 5.190176 6.549797 24 C 4.965718 5.621746 7.113563 5.365355 3.597860 25 C 5.704811 3.500729 4.339710 6.659041 6.191457 26 C 6.195328 6.682731 8.374739 6.675624 4.743791 27 C 5.258809 5.977141 7.189482 5.378593 4.145355 28 C 7.392221 7.834857 9.496846 7.749446 5.994766 29 C 6.624354 7.240513 8.465905 6.660192 5.532246 30 C 7.584343 8.087421 9.545124 7.749944 6.332336 31 C 8.959925 9.415069 10.851573 9.056117 7.742885 32 H 1.091285 2.837616 2.644772 2.146709 2.104112 33 H 2.801419 1.090244 3.482823 4.165174 2.589925 34 H 2.788500 1.087636 2.844263 4.265570 3.150000 35 H 2.178387 4.220941 3.567347 1.089140 2.775499 36 H 2.179225 4.270556 2.724578 1.091388 3.454576 37 H 2.166183 4.721736 4.031892 1.091946 2.717973 38 H 3.240169 2.428147 2.773210 3.810650 3.777608 39 H 3.787168 3.894767 2.135361 3.680104 4.992738 40 H 5.161715 5.120697 3.429870 5.623196 6.482765 41 H 5.643565 5.733930 3.428670 5.408819 7.058184 42 H 5.135905 2.882698 3.981406 6.453545 5.650333 43 H 4.960186 5.497088 7.229660 5.811901 3.506547 44 H 6.556921 4.483821 5.147218 7.384589 7.030139 45 H 6.377517 6.784987 8.603598 7.006639 4.871379 46 H 4.618374 5.468901 6.394818 4.583839 3.749038 47 H 8.326235 8.691200 10.456229 8.737477 6.886276 48 H 7.087700 7.723702 8.746004 6.964104 6.161453 16 17 18 19 20 16 C 0.000000 17 C 2.368567 0.000000 18 C 6.684040 6.884533 0.000000 19 C 1.385064 2.784713 8.041381 0.000000 20 C 2.755599 1.392997 8.215412 2.425345 0.000000 21 C 3.853696 4.376235 6.856693 4.632075 5.081354 22 C 6.686699 7.343951 1.372840 8.034396 8.604515 23 C 2.362300 2.383474 8.694355 1.384737 1.383791 24 C 7.972346 7.884978 1.474168 9.323431 9.250520 25 C 5.017133 4.468487 7.293425 5.715784 5.225541 26 C 9.152401 9.213724 2.513677 10.520562 10.579345 27 C 8.228654 7.728935 2.493011 9.528807 9.093650 28 C 10.364318 10.229355 3.785758 11.725719 11.608315 29 C 9.555563 8.909449 3.773141 10.841503 10.266587 30 C 10.553603 10.100528 4.284849 11.879876 11.474009 31 C 11.905481 11.328586 5.713007 13.218911 12.694026 32 H 2.755939 3.865760 4.311588 3.983005 4.833181 33 H 4.160478 4.513567 3.662009 5.495408 5.773655 34 H 2.921069 4.138388 4.817680 4.198013 5.138004 35 H 4.571600 3.868727 4.149332 5.586252 5.011266 36 H 3.370268 3.037640 5.375230 4.149736 3.871878 37 H 4.547695 4.656775 4.302244 5.506497 5.597078 38 H 4.065213 2.944833 4.988807 5.127513 4.269379 39 H 3.350732 1.081248 6.698232 3.865927 2.141437 40 H 2.152918 3.866387 8.682086 1.081734 3.410020 41 H 3.837789 2.163904 8.985962 3.400269 1.082244 42 H 3.770419 4.845499 7.127128 4.474530 5.427918 43 H 7.600517 8.380682 2.217463 8.935659 9.626566 44 H 5.911056 5.039364 7.998631 6.512551 5.709959 45 H 9.238827 9.567381 2.744621 10.610856 10.909030 46 H 7.512061 6.816849 2.687756 8.763731 8.163761 47 H 11.271001 11.236710 4.656576 12.642082 12.615696 48 H 9.922977 9.025791 4.638295 11.155002 10.349145 21 22 23 24 25 21 C 0.000000 22 C 6.898844 0.000000 23 C 5.168051 8.876642 0.000000 24 C 7.859965 2.540672 9.866930 0.000000 25 C 2.101288 7.697103 5.779653 7.996143 0.000000 26 C 8.798236 3.025889 11.141935 1.405566 8.997502 27 C 8.157263 3.784379 9.882271 1.404627 7.958579 28 C 9.862149 4.410201 12.265845 2.429804 9.848949 29 C 9.292991 4.965154 11.129392 2.430048 8.905767 30 C 10.094777 5.224601 12.268136 2.810782 9.813419 31 C 11.329538 6.628508 13.549291 4.238949 10.900388 32 H 4.999378 4.212525 4.849302 5.696912 6.106293 33 H 3.198136 3.858443 6.152985 4.700304 3.874474 34 H 2.650001 4.633652 5.130343 6.089601 4.152044 35 H 6.466069 4.913946 5.738287 4.958447 6.612045 36 H 6.224513 5.797284 4.331828 6.434392 6.692706 37 H 7.056951 4.635108 5.944238 5.363283 7.667966 38 H 3.717800 5.717669 5.171780 5.694687 3.198764 39 H 4.745007 7.347634 3.364231 7.532372 4.393488 40 H 5.144358 8.524404 2.160960 10.026612 6.460490 41 H 5.859900 9.477930 2.144527 9.927120 5.691112 42 H 1.078926 6.964267 5.241293 8.244579 3.157874 43 H 7.635691 1.078116 9.842108 2.948128 8.502693 44 H 3.144139 8.515025 6.393200 8.561112 1.079266 45 H 8.851110 2.727159 11.350665 2.165317 9.272002 46 H 7.664753 4.058753 9.017245 2.149480 7.377565 47 H 10.647495 5.064245 13.234183 3.409784 10.688316 48 H 9.698080 5.905323 11.313325 3.410086 9.104433 26 27 28 29 30 26 C 0.000000 27 C 2.414521 0.000000 28 C 1.385621 2.789660 0.000000 29 C 2.789397 1.387236 2.426687 0.000000 30 C 2.415200 2.415313 1.404370 1.402686 0.000000 31 C 3.720763 3.721885 2.454663 2.454354 1.428168 32 H 6.818174 6.160075 8.089832 7.542069 8.414170 33 H 5.695984 5.121903 6.824716 6.352150 7.116779 34 H 7.047579 6.637634 8.287435 7.941259 8.691581 35 H 6.330859 4.712220 7.271286 5.909422 7.097525 36 H 7.756345 6.383937 8.818926 7.634766 8.772784 37 H 6.583359 5.491113 7.671828 6.754284 7.753075 38 H 6.956851 5.453526 7.835229 6.530949 7.655520 39 H 8.891591 7.200386 9.801312 8.290484 9.539992 40 H 11.164848 10.338141 12.417437 11.677315 12.660367 41 H 11.284148 9.639654 12.242288 10.738527 12.000604 42 H 9.119039 8.692527 10.261251 9.883388 10.618317 43 H 2.916160 4.325513 4.251528 5.323864 5.300463 44 H 9.555417 8.383073 10.295562 9.212839 10.143443 45 H 1.082582 3.403271 2.127268 3.871845 3.387962 46 H 3.393676 1.081431 3.871079 2.142156 3.395875 47 H 2.144597 3.872386 1.082729 3.408228 2.159180 48 H 3.872249 2.146230 3.408470 1.082854 2.157537 31 32 33 34 35 31 C 0.000000 32 H 9.815245 0.000000 33 H 8.439100 3.261927 0.000000 34 H 10.057113 2.639020 1.772477 0.000000 35 H 8.339090 3.059254 4.290661 4.780262 0.000000 36 H 10.054498 2.490783 4.736218 4.558740 1.773283 37 H 9.060640 2.466389 4.861325 4.901269 1.771032 38 H 8.830351 4.055916 2.612010 3.478193 3.516246 39 H 10.700335 4.329961 4.558064 4.598827 3.577670 40 H 14.025341 4.507164 6.171045 4.679426 6.452115 41 H 13.160196 5.808749 6.624179 6.133754 5.567968 42 H 11.898040 4.959817 3.583695 2.551655 6.892152 43 H 6.633411 5.140673 4.705533 5.416704 5.965182 44 H 11.135569 7.041380 4.768951 5.203297 7.219020 45 H 4.580018 6.848693 5.807399 6.991243 6.819492 46 H 4.593826 5.604510 4.741713 6.215246 3.805003 47 H 2.678014 8.962642 7.659222 9.079439 8.305354 48 H 2.677879 8.070894 6.901451 8.513582 6.093975 36 37 38 39 40 36 H 0.000000 37 H 1.768351 0.000000 38 H 4.027897 4.840169 0.000000 39 H 3.202526 4.738394 2.457272 0.000000 40 H 4.946415 6.146320 6.104047 4.947597 0.000000 41 H 4.539634 6.302014 4.811335 2.486766 4.298157 42 H 6.476604 7.226611 4.541995 5.392558 4.773206 43 H 6.824175 5.586495 6.716422 8.407413 9.356279 44 H 7.392378 8.424551 3.728488 4.802595 7.291784 45 H 8.085558 6.848975 7.416936 9.356545 11.167148 46 H 5.527091 4.813613 4.650604 6.233502 9.624343 47 H 9.815891 8.614724 8.823860 10.836072 13.295403 48 H 7.860536 7.122202 6.681187 8.303449 12.047448 41 42 43 44 45 41 H 0.000000 42 H 6.296134 0.000000 43 H 10.519684 7.628534 0.000000 44 H 5.995299 4.171608 9.321630 0.000000 45 H 11.686089 9.052269 2.252366 9.907945 0.000000 46 H 8.659483 8.254550 4.805461 7.783034 4.298590 47 H 13.272999 11.000978 4.694357 11.136881 2.446705 48 H 10.718488 10.370144 6.344016 9.305647 4.954677 46 47 48 46 H 0.000000 47 H 4.953804 0.000000 48 H 2.470045 4.303978 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2701776 0.0614636 0.0587323 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 3072.8653308250 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.05D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.61D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-12418.chk" B after Tr= 0.000017 -0.000077 0.000009 Rot= 1.000000 -0.000052 -0.000004 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= 42548268. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1669. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1634 1009. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1669. Iteration 1 A^-1*A deviation from orthogonality is 3.43D-15 for 1651 1450. Error on total polarization charges = 0.02052 SCF Done: E(RB3LYP) = -1795.82344955 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000021 0.000000164 -0.000000814 2 9 0.000000160 -0.000000416 0.000000806 3 9 0.000000848 0.000000431 0.000000692 4 8 0.000001338 0.000001034 0.000001002 5 7 0.000001080 0.000002389 0.000001476 6 7 -0.000001544 -0.000000610 0.000001384 7 7 0.000000465 -0.000000417 -0.000000499 8 7 0.000000825 -0.000002215 0.000000467 9 7 -0.000002182 -0.000000401 0.000000214 10 6 -0.000001076 -0.000001726 -0.000000095 11 6 0.000000720 -0.000000383 -0.000000430 12 6 -0.000000257 0.000000372 -0.000000535 13 6 0.000000200 0.000000957 -0.000001545 14 6 -0.000000339 -0.000000251 0.000000228 15 6 0.000000744 0.000000949 -0.000001749 16 6 -0.000000602 -0.000000172 0.000000292 17 6 -0.000000267 0.000000217 0.000000791 18 6 0.000001449 0.000002350 -0.000000501 19 6 -0.000000600 -0.000000089 0.000000030 20 6 -0.000000946 -0.000000184 0.000000920 21 6 -0.000001429 -0.000000264 0.000000671 22 6 0.000001187 -0.000001507 -0.000000955 23 6 -0.000000719 -0.000000146 -0.000000179 24 6 -0.000001831 -0.000001180 -0.000000761 25 6 0.000000154 -0.000000244 0.000000897 26 6 0.000000990 -0.000000125 -0.000000830 27 6 0.000000483 0.000000107 -0.000000482 28 6 -0.000002111 -0.000000481 -0.000000838 29 6 0.000000329 0.000000077 0.000001537 30 6 0.000000629 0.000000419 -0.000001301 31 6 0.000002144 0.000000948 -0.000001716 32 1 0.000000403 -0.000000705 0.000000464 33 1 0.000000193 -0.000000056 -0.000000038 34 1 -0.000000120 -0.000000121 -0.000000003 35 1 -0.000000260 0.000000295 -0.000000019 36 1 -0.000000238 0.000000058 -0.000000382 37 1 0.000000014 0.000000022 -0.000000817 38 1 -0.000000304 0.000000752 -0.000000131 39 1 -0.000000080 0.000000194 0.000000455 40 1 0.000000292 -0.000000170 0.000000419 41 1 -0.000000229 0.000000296 0.000000490 42 1 0.000000392 -0.000000080 0.000001289 43 1 0.000000893 -0.000000308 0.000001166 44 1 -0.000000248 0.000000224 0.000000840 45 1 -0.000000600 -0.000000480 -0.000000049 46 1 -0.000000272 0.000000122 -0.000000385 47 1 0.000000572 0.000000108 -0.000000506 48 1 -0.000000274 0.000000246 -0.000000971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002389 RMS 0.000000843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002300 RMS 0.000000494 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 20 21 22 23 24 25 26 27 28 29 30 31 32 33 DE= -2.50D-08 DEPred=-1.71D-08 R= 1.46D+00 Trust test= 1.46D+00 RLast= 6.09D-03 DXMaxT set to 7.67D-02 ITU= 0 -1 0 0 0 0 0 0 0 1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00048 0.00245 0.00317 0.00382 0.00516 Eigenvalues --- 0.00685 0.00888 0.01338 0.01372 0.01485 Eigenvalues --- 0.01652 0.01765 0.01797 0.02023 0.02050 Eigenvalues --- 0.02097 0.02112 0.02124 0.02144 0.02156 Eigenvalues --- 0.02163 0.02165 0.02179 0.02193 0.02227 Eigenvalues --- 0.02240 0.02280 0.02283 0.02299 0.02379 Eigenvalues --- 0.02455 0.02472 0.02900 0.03803 0.04231 Eigenvalues --- 0.04645 0.04865 0.05373 0.05457 0.05528 Eigenvalues --- 0.05639 0.05693 0.05952 0.06088 0.06644 Eigenvalues --- 0.07417 0.07870 0.08993 0.09458 0.11976 Eigenvalues --- 0.12736 0.14495 0.15093 0.15646 0.15826 Eigenvalues --- 0.15998 0.16002 0.16009 0.16014 0.16024 Eigenvalues --- 0.16036 0.16045 0.16062 0.16365 0.17195 Eigenvalues --- 0.18046 0.18599 0.19310 0.20101 0.21924 Eigenvalues --- 0.22085 0.22470 0.22957 0.23558 0.23821 Eigenvalues --- 0.24111 0.24435 0.24619 0.24932 0.24999 Eigenvalues --- 0.25089 0.25456 0.25766 0.26061 0.26446 Eigenvalues --- 0.26916 0.27439 0.28237 0.28835 0.30592 Eigenvalues --- 0.31262 0.31863 0.32165 0.34020 0.34568 Eigenvalues --- 0.34683 0.34833 0.34918 0.35044 0.35401 Eigenvalues --- 0.35622 0.35629 0.35698 0.35704 0.35785 Eigenvalues --- 0.35803 0.35932 0.35978 0.36147 0.36424 Eigenvalues --- 0.36780 0.38544 0.39324 0.40966 0.41864 Eigenvalues --- 0.42350 0.42771 0.43731 0.44687 0.45380 Eigenvalues --- 0.45711 0.46235 0.46520 0.46943 0.47423 Eigenvalues --- 0.47701 0.47877 0.48536 0.49088 0.50096 Eigenvalues --- 0.51049 0.51790 0.53444 0.54439 0.59953 Eigenvalues --- 0.62827 0.64385 1.30049 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.40206255D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.83527 0.00578 0.15895 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00030834 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33119 -0.00000 0.00000 -0.00000 -0.00000 3.33119 R2 3.25383 0.00000 0.00000 -0.00000 0.00000 3.25384 R3 2.57966 0.00000 -0.00000 0.00000 0.00000 2.57966 R4 2.56340 -0.00000 0.00000 -0.00000 -0.00000 2.56339 R5 2.68074 0.00000 -0.00000 0.00000 0.00000 2.68074 R6 1.84154 0.00000 -0.00000 0.00000 0.00000 1.84154 R7 2.57210 0.00000 -0.00000 0.00000 0.00000 2.57210 R8 2.75825 -0.00000 -0.00000 0.00000 -0.00000 2.75825 R9 2.54263 -0.00000 -0.00000 -0.00000 -0.00000 2.54263 R10 2.45127 -0.00000 0.00000 -0.00000 -0.00000 2.45127 R11 2.61363 0.00000 -0.00000 -0.00000 -0.00000 2.61363 R12 2.50191 -0.00000 -0.00000 0.00000 -0.00000 2.50191 R13 2.50570 -0.00000 -0.00000 -0.00000 -0.00000 2.50570 R14 2.56625 0.00000 0.00000 -0.00000 -0.00000 2.56625 R15 2.18626 -0.00000 0.00000 -0.00000 -0.00000 2.18626 R16 2.97166 0.00000 0.00000 -0.00000 0.00000 2.97166 R17 2.93631 0.00000 -0.00000 0.00001 0.00000 2.93631 R18 2.91747 0.00000 0.00000 0.00000 0.00000 2.91747 R19 2.90853 0.00000 0.00000 -0.00000 -0.00000 2.90853 R20 2.85782 0.00000 0.00000 -0.00000 0.00000 2.85782 R21 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R22 2.06026 0.00000 0.00000 0.00000 0.00000 2.06026 R23 2.05533 -0.00000 0.00000 -0.00000 0.00000 2.05533 R24 2.63726 0.00000 -0.00000 0.00000 0.00000 2.63726 R25 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R26 2.05818 -0.00000 -0.00000 0.00000 -0.00000 2.05818 R27 2.06242 0.00000 -0.00000 0.00000 0.00000 2.06242 R28 2.06348 -0.00000 0.00000 -0.00000 -0.00000 2.06348 R29 2.61739 0.00000 0.00000 0.00000 0.00000 2.61739 R30 2.63238 0.00000 -0.00000 0.00000 0.00000 2.63238 R31 2.04326 -0.00000 -0.00000 0.00000 0.00000 2.04326 R32 2.59429 0.00000 -0.00000 0.00000 0.00000 2.59429 R33 2.78577 -0.00000 0.00000 -0.00001 -0.00001 2.78577 R34 2.61677 -0.00000 -0.00000 -0.00000 -0.00000 2.61677 R35 2.04418 -0.00000 -0.00000 -0.00000 -0.00000 2.04418 R36 2.61499 -0.00000 -0.00000 -0.00000 -0.00000 2.61498 R37 2.04515 -0.00000 -0.00000 -0.00000 -0.00000 2.04514 R38 2.03888 0.00000 -0.00000 0.00000 0.00000 2.03888 R39 2.03734 0.00000 0.00000 0.00000 0.00000 2.03735 R40 2.65613 -0.00000 -0.00000 -0.00000 -0.00000 2.65613 R41 2.65436 -0.00000 0.00000 -0.00000 -0.00000 2.65436 R42 2.03952 0.00000 -0.00000 0.00000 0.00000 2.03952 R43 2.61844 -0.00000 0.00000 -0.00000 0.00000 2.61844 R44 2.04578 0.00000 -0.00000 0.00000 0.00000 2.04578 R45 2.62150 0.00000 0.00000 -0.00000 0.00000 2.62150 R46 2.04361 0.00000 -0.00000 0.00000 0.00000 2.04361 R47 2.65388 0.00000 -0.00000 0.00000 -0.00000 2.65387 R48 2.04606 0.00000 -0.00000 0.00000 0.00000 2.04606 R49 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R50 2.04630 0.00000 -0.00000 0.00000 0.00000 2.04630 R51 2.69885 0.00000 0.00000 0.00000 0.00000 2.69885 A1 1.55882 0.00000 -0.00000 0.00000 0.00000 1.55883 A2 1.88925 0.00000 0.00000 -0.00000 0.00000 1.88925 A3 2.10558 -0.00000 -0.00000 0.00000 0.00000 2.10558 A4 1.90566 0.00000 0.00000 0.00000 0.00000 1.90566 A5 2.27195 -0.00000 -0.00000 -0.00000 -0.00000 2.27195 A6 1.96588 0.00000 -0.00000 0.00000 -0.00000 1.96588 A7 1.79776 -0.00000 -0.00000 0.00000 -0.00000 1.79776 A8 1.79853 0.00000 -0.00000 0.00000 0.00000 1.79854 A9 1.87106 0.00000 0.00000 -0.00001 -0.00000 1.87106 A10 1.90242 -0.00000 -0.00000 -0.00000 -0.00001 1.90241 A11 1.92538 0.00000 0.00000 0.00000 0.00000 1.92538 A12 1.92183 0.00000 0.00000 -0.00000 0.00000 1.92183 A13 1.90831 -0.00000 -0.00000 0.00001 0.00000 1.90831 A14 1.93384 -0.00000 -0.00000 0.00000 0.00000 1.93384 A15 1.94948 -0.00000 0.00000 -0.00000 -0.00000 1.94948 A16 1.98228 -0.00000 0.00000 -0.00000 -0.00000 1.98228 A17 1.85343 0.00000 -0.00000 0.00001 0.00000 1.85344 A18 1.92217 0.00000 -0.00000 0.00000 0.00000 1.92217 A19 1.88824 -0.00000 -0.00000 0.00000 -0.00000 1.88824 A20 1.86254 -0.00000 0.00000 -0.00000 -0.00000 1.86254 A21 1.96111 -0.00000 -0.00001 0.00001 0.00000 1.96111 A22 1.88648 0.00000 -0.00000 0.00000 0.00000 1.88648 A23 1.87173 -0.00000 0.00000 -0.00000 -0.00000 1.87173 A24 1.89661 -0.00000 0.00000 -0.00000 -0.00000 1.89661 A25 1.94481 0.00000 0.00000 -0.00000 -0.00000 1.94481 A26 1.90151 0.00000 0.00000 0.00000 0.00000 1.90151 A27 2.15160 -0.00000 0.00000 -0.00000 -0.00000 2.15160 A28 2.10898 0.00000 -0.00000 0.00000 0.00000 2.10899 A29 2.02256 -0.00000 0.00000 -0.00000 -0.00000 2.02256 A30 1.93372 -0.00000 0.00000 -0.00000 -0.00000 1.93372 A31 1.93254 0.00000 0.00000 0.00000 0.00000 1.93254 A32 1.91400 0.00000 -0.00000 0.00001 0.00000 1.91401 A33 1.89938 -0.00000 0.00000 -0.00000 -0.00000 1.89938 A34 1.89513 -0.00000 -0.00000 -0.00000 -0.00000 1.89512 A35 1.88807 -0.00000 -0.00000 0.00000 0.00000 1.88807 A36 1.97691 -0.00000 0.00000 -0.00000 -0.00000 1.97691 A37 2.10118 -0.00000 0.00000 -0.00000 0.00000 2.10118 A38 2.20447 0.00000 -0.00000 0.00000 -0.00000 2.20447 A39 2.08497 0.00000 -0.00000 0.00000 -0.00000 2.08497 A40 2.03263 -0.00000 0.00000 -0.00000 -0.00000 2.03263 A41 2.16558 0.00000 0.00000 0.00000 0.00000 2.16558 A42 2.13599 0.00000 0.00000 0.00000 0.00000 2.13599 A43 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 A44 2.08295 0.00000 -0.00000 0.00000 0.00000 2.08295 A45 1.99612 0.00000 0.00000 0.00000 0.00000 1.99612 A46 2.08240 0.00000 0.00000 -0.00000 -0.00000 2.08240 A47 2.20464 -0.00000 -0.00000 -0.00000 -0.00000 2.20463 A48 2.04294 -0.00000 -0.00000 0.00000 -0.00000 2.04294 A49 2.11308 -0.00000 0.00000 -0.00000 -0.00000 2.11308 A50 2.12716 0.00000 0.00000 0.00000 0.00000 2.12716 A51 2.06411 0.00000 -0.00000 0.00000 0.00000 2.06411 A52 2.11878 -0.00000 0.00000 -0.00000 -0.00000 2.11878 A53 2.10029 -0.00000 0.00000 -0.00000 0.00000 2.10029 A54 1.92610 -0.00000 -0.00000 -0.00000 -0.00000 1.92609 A55 2.14706 0.00000 0.00000 0.00000 0.00000 2.14707 A56 2.21001 0.00000 -0.00000 0.00000 0.00000 2.21001 A57 1.92696 -0.00000 -0.00000 -0.00001 -0.00001 1.92695 A58 2.10153 0.00000 0.00001 -0.00000 0.00000 2.10154 A59 2.25462 0.00000 -0.00001 0.00001 0.00000 2.25462 A60 2.06566 0.00000 -0.00000 0.00000 0.00000 2.06566 A61 2.08234 0.00000 -0.00000 0.00000 0.00000 2.08234 A62 2.13518 -0.00000 0.00000 -0.00000 -0.00000 2.13518 A63 2.12185 -0.00000 0.00000 -0.00001 -0.00001 2.12185 A64 2.09392 0.00000 -0.00000 0.00001 0.00000 2.09393 A65 2.06741 -0.00000 0.00000 0.00000 0.00000 2.06741 A66 1.99671 0.00000 0.00000 -0.00000 -0.00000 1.99671 A67 2.12696 0.00000 -0.00000 0.00000 0.00000 2.12696 A68 2.15951 -0.00000 -0.00000 0.00000 -0.00000 2.15951 A69 2.11252 0.00000 -0.00000 -0.00000 -0.00000 2.11252 A70 2.10176 -0.00000 -0.00000 -0.00001 -0.00001 2.10175 A71 2.06890 0.00000 0.00000 0.00001 0.00001 2.06891 A72 2.11202 -0.00000 0.00000 -0.00000 -0.00000 2.11202 A73 2.07880 0.00000 0.00001 -0.00000 0.00000 2.07880 A74 2.09236 0.00000 -0.00001 0.00001 -0.00000 2.09236 A75 2.09293 0.00000 -0.00000 0.00000 0.00000 2.09293 A76 2.09701 -0.00000 0.00000 -0.00000 0.00000 2.09702 A77 2.09324 -0.00000 -0.00000 -0.00000 -0.00000 2.09323 A78 2.09319 0.00000 -0.00000 0.00000 0.00000 2.09319 A79 2.09714 -0.00000 0.00000 -0.00000 -0.00000 2.09714 A80 2.09286 -0.00000 -0.00000 0.00000 -0.00000 2.09286 A81 2.08829 -0.00000 0.00000 -0.00000 -0.00000 2.08829 A82 2.09663 0.00000 -0.00000 0.00000 0.00000 2.09664 A83 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A84 3.14113 0.00000 -0.00000 0.00000 0.00000 3.14113 A85 3.14178 0.00000 0.00001 -0.00000 0.00000 3.14179 D1 0.01027 -0.00000 -0.00001 0.00001 -0.00000 0.01027 D2 3.11638 -0.00000 -0.00001 -0.00001 -0.00002 3.11636 D3 -0.00438 0.00000 0.00002 -0.00001 0.00001 -0.00436 D4 -3.13432 0.00000 0.00007 -0.00002 0.00005 -3.13427 D5 -2.77396 0.00000 0.00002 -0.00003 -0.00001 -2.77397 D6 -0.69413 -0.00000 0.00002 -0.00004 -0.00002 -0.69414 D7 1.43289 -0.00000 0.00002 -0.00004 -0.00002 1.43288 D8 3.14108 -0.00000 0.00001 -0.00004 -0.00003 3.14105 D9 -0.00313 -0.00000 0.00001 0.00000 0.00001 -0.00312 D10 -1.00775 0.00000 0.00001 0.00001 0.00001 -1.00774 D11 1.08489 0.00000 0.00000 0.00001 0.00001 1.08491 D12 3.13260 0.00000 0.00001 0.00001 0.00001 3.13261 D13 2.13707 -0.00000 0.00001 -0.00004 -0.00003 2.13704 D14 -2.05347 -0.00000 0.00001 -0.00004 -0.00003 -2.05350 D15 -0.00576 -0.00000 0.00001 -0.00004 -0.00003 -0.00579 D16 -0.00051 0.00000 0.00000 -0.00000 -0.00000 -0.00051 D17 -3.13689 0.00000 -0.00000 0.00001 0.00000 -3.13688 D18 3.13814 0.00000 -0.00000 0.00003 0.00003 3.13817 D19 0.00177 0.00000 -0.00001 0.00005 0.00004 0.00180 D20 -0.01318 0.00000 -0.00000 -0.00001 -0.00001 -0.01319 D21 -3.11678 0.00000 -0.00001 0.00001 0.00001 -3.11677 D22 0.00988 -0.00000 0.00002 0.00001 0.00002 0.00991 D23 -3.13959 -0.00000 -0.00002 -0.00002 -0.00003 -3.13963 D24 0.00586 -0.00000 -0.00001 0.00000 -0.00001 0.00585 D25 -3.13902 0.00000 0.00000 -0.00000 -0.00000 -3.13902 D26 0.00382 -0.00000 -0.00001 0.00001 -0.00000 0.00382 D27 3.13996 -0.00000 -0.00000 -0.00000 -0.00001 3.13995 D28 -0.00619 0.00000 0.00001 -0.00001 0.00000 -0.00619 D29 3.13876 0.00000 -0.00000 0.00000 0.00000 3.13876 D30 -0.91955 -0.00000 -0.00003 0.00000 -0.00003 -0.91958 D31 1.26728 -0.00000 -0.00003 -0.00000 -0.00004 1.26725 D32 -2.97440 -0.00000 -0.00003 -0.00000 -0.00003 -2.97443 D33 -2.98684 0.00000 -0.00003 0.00001 -0.00002 -2.98687 D34 -0.80001 0.00000 -0.00003 0.00001 -0.00003 -0.80004 D35 1.24149 0.00000 -0.00003 0.00000 -0.00003 1.24147 D36 1.16776 -0.00000 -0.00003 0.00000 -0.00003 1.16773 D37 -2.92860 0.00000 -0.00003 -0.00000 -0.00003 -2.92863 D38 -0.88709 0.00000 -0.00003 -0.00000 -0.00003 -0.88712 D39 1.14375 0.00000 0.00000 0.00001 0.00001 1.14376 D40 -0.94300 0.00000 0.00001 0.00000 0.00001 -0.94299 D41 -3.03833 0.00000 0.00000 0.00000 0.00001 -3.03832 D42 -3.09152 0.00000 0.00001 -0.00000 0.00001 -3.09151 D43 1.10492 -0.00000 0.00001 -0.00001 0.00001 1.10492 D44 -0.99041 -0.00000 0.00001 -0.00001 0.00000 -0.99041 D45 -0.97814 0.00000 0.00001 0.00001 0.00001 -0.97813 D46 -3.06489 0.00000 0.00001 0.00000 0.00001 -3.06488 D47 1.12296 -0.00000 0.00001 0.00000 0.00001 1.12297 D48 -3.10289 0.00000 0.00000 -0.00000 0.00000 -3.10289 D49 0.04875 0.00000 0.00000 0.00000 0.00000 0.04876 D50 1.12680 -0.00000 -0.00000 0.00000 -0.00000 1.12679 D51 -2.00474 -0.00000 -0.00000 0.00000 0.00000 -2.00474 D52 -0.99455 -0.00000 -0.00000 -0.00000 -0.00001 -0.99456 D53 2.15709 -0.00000 -0.00000 -0.00000 -0.00000 2.15709 D54 1.12838 -0.00000 0.00001 -0.00002 -0.00001 1.12837 D55 -0.98083 0.00000 0.00001 -0.00002 -0.00001 -0.98084 D56 -3.06308 -0.00000 0.00001 -0.00002 -0.00002 -3.06309 D57 -1.09135 -0.00000 0.00000 -0.00002 -0.00001 -1.09136 D58 3.08263 0.00000 0.00000 -0.00001 -0.00001 3.08262 D59 1.00038 -0.00000 0.00000 -0.00002 -0.00001 1.00037 D60 -3.12097 0.00000 0.00001 -0.00002 -0.00001 -3.12098 D61 1.05301 0.00000 0.00000 -0.00001 -0.00001 1.05300 D62 -1.02924 0.00000 0.00000 -0.00002 -0.00001 -1.02925 D63 1.91988 0.00000 -0.00002 -0.00001 -0.00003 1.91985 D64 -1.26218 -0.00000 -0.00001 -0.00003 -0.00004 -1.26222 D65 -2.16195 -0.00000 -0.00001 -0.00002 -0.00003 -2.16198 D66 0.93918 -0.00000 -0.00001 -0.00004 -0.00005 0.93913 D67 -0.11631 -0.00000 -0.00002 -0.00001 -0.00003 -0.11634 D68 2.98482 -0.00000 -0.00001 -0.00004 -0.00005 2.98478 D69 0.00705 0.00000 0.00000 0.00000 0.00000 0.00705 D70 -3.13513 0.00000 0.00000 0.00000 0.00000 -3.13513 D71 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D72 -0.00314 0.00000 0.00000 -0.00000 -0.00000 -0.00314 D73 3.13523 -0.00000 -0.00000 -0.00000 -0.00000 3.13523 D74 0.00276 0.00000 -0.00000 0.00000 -0.00000 0.00276 D75 0.00298 -0.00000 0.00000 -0.00000 0.00000 0.00298 D76 -3.12949 0.00000 0.00000 0.00000 0.00000 -3.12949 D77 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D78 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D79 0.00143 0.00000 -0.00000 0.00000 -0.00000 0.00143 D80 -3.13962 -0.00000 -0.00000 0.00000 -0.00000 -3.13962 D81 -0.00120 0.00000 -0.00000 0.00000 -0.00000 -0.00120 D82 -3.14044 0.00000 -0.00000 0.00000 -0.00000 -3.14044 D83 3.13117 -0.00000 -0.00000 -0.00000 -0.00000 3.13117 D84 -0.00806 -0.00000 -0.00000 -0.00000 -0.00000 -0.00806 D85 -0.00187 -0.00000 -0.00002 0.00000 -0.00002 -0.00189 D86 3.12677 -0.00000 -0.00008 0.00001 -0.00006 3.12671 D87 -3.13493 0.00000 0.00001 0.00003 0.00004 -3.13489 D88 -0.00629 0.00000 -0.00004 0.00004 -0.00000 -0.00629 D89 3.07186 0.00000 -0.00048 0.00001 -0.00047 3.07139 D90 -0.07042 -0.00000 -0.00049 0.00001 -0.00047 -0.07090 D91 -0.07864 -0.00000 -0.00052 -0.00001 -0.00053 -0.07918 D92 3.06226 -0.00000 -0.00053 -0.00001 -0.00054 3.06172 D93 -3.14145 0.00000 -0.00000 0.00000 0.00000 -3.14145 D94 0.00059 -0.00000 0.00000 -0.00000 0.00000 0.00059 D95 -0.00040 0.00000 -0.00000 0.00000 0.00000 -0.00040 D96 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D97 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14135 D98 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D99 -0.00257 -0.00000 0.00000 -0.00000 -0.00000 -0.00257 D100 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D101 3.13635 0.00000 -0.00003 0.00000 -0.00003 3.13632 D102 -0.00970 -0.00000 -0.00006 -0.00000 -0.00007 -0.00976 D103 -0.00456 0.00000 -0.00002 0.00000 -0.00002 -0.00459 D104 3.13257 0.00000 -0.00006 -0.00000 -0.00006 3.13251 D105 -3.13653 0.00000 0.00003 -0.00000 0.00003 -3.13650 D106 0.00365 -0.00000 0.00002 0.00000 0.00002 0.00367 D107 0.00439 -0.00000 0.00002 0.00000 0.00002 0.00442 D108 -3.13861 -0.00000 0.00001 0.00000 0.00002 -3.13859 D109 0.00179 -0.00000 0.00001 -0.00000 0.00001 0.00180 D110 3.14101 -0.00000 -0.00001 -0.00000 -0.00001 3.14100 D111 -3.13543 0.00000 0.00004 0.00000 0.00004 -3.13538 D112 0.00379 -0.00000 0.00003 0.00000 0.00003 0.00382 D113 -0.00146 -0.00000 -0.00001 -0.00000 -0.00001 -0.00147 D114 3.13986 -0.00000 -0.00001 -0.00000 -0.00001 3.13985 D115 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D116 -0.00031 -0.00000 -0.00000 -0.00001 -0.00001 -0.00032 D117 0.00124 0.00000 0.00001 0.00000 0.00001 0.00125 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.13798 0.00000 0.00002 0.00000 0.00003 -3.13795 D120 0.00201 0.00000 0.00002 0.00000 0.00002 0.00203 D121 -0.00141 0.00000 -0.00001 -0.00000 -0.00001 -0.00142 D122 -3.14139 0.00000 -0.00001 0.00000 -0.00000 -3.14140 D123 3.14046 0.00000 -0.00000 0.00000 -0.00000 3.14046 D124 0.00047 0.00000 -0.00000 0.00000 0.00000 0.00047 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.002105 0.001800 NO RMS Displacement 0.000308 0.001200 YES Predicted change in Energy=-6.118686D-10 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7628 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7219 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3651 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3565 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4186 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9745 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3611 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4596 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3455 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2972 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3831 -DE/DX = 0.0 ! ! R12 R(7,25) 1.324 -DE/DX = 0.0 ! ! R13 R(8,21) 1.326 -DE/DX = 0.0 ! ! R14 R(8,25) 1.358 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1569 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5725 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5538 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5439 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5391 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5123 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0913 -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) 1.3956 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3991 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0891 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0914 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0919 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3851 -DE/DX = 0.0 ! ! R30 R(17,20) 1.393 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0812 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3728 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4742 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3847 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0817 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3838 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0822 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0789 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0781 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4056 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4046 -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) 1.0826 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3872 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0814 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4044 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0827 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4027 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0829 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4282 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.3141 -DE/DX = 0.0 ! ! A2 A(10,4,38) 108.2459 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.6406 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.1861 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.1731 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.6367 -DE/DX = 0.0 ! ! A7 A(5,7,25) 103.0041 -DE/DX = 0.0 ! ! A8 A(21,8,25) 103.0484 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.2036 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.0007 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.316 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1129 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.338 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.8009 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.6972 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.5761 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.194 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.1322 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.188 -DE/DX = 0.0 ! ! A20 A(15,11,32) 106.7158 -DE/DX = 0.0 ! ! A21 A(5,12,10) 112.3633 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.0875 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.2422 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.668 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.4295 -DE/DX = 0.0 ! ! A26 A(33,12,34) 108.9484 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.2774 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.8359 -DE/DX = 0.0 ! ! A29 A(16,13,17) 115.8844 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.7942 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7266 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.6642 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8265 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.5827 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.1785 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.2688 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.3889 -DE/DX = 0.0 ! ! A38 A(6,15,11) 126.3068 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.4602 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.4614 -DE/DX = 0.0 ! ! A41 A(13,16,19) 124.0784 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.3833 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.2705 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.3442 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.3691 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.3128 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.3163 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.052 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0708 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.8772 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.2648 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.3973 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.3378 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.3572 -DE/DX = 0.0 ! ! A55 A(5,21,42) 123.0177 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.6244 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4066 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.409 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.1803 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.3537 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.3094 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.3369 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.5731 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.9728 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.454 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.403 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.8658 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.7309 -DE/DX = 0.0 ! ! A69 A(24,26,28) 121.0383 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.4217 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.5395 -DE/DX = 0.0 ! ! A72 A(24,27,29) 121.0099 -DE/DX = 0.0 ! ! A73 A(24,27,46) 119.1065 -DE/DX = 0.0 ! ! A74 A(29,27,46) 119.8835 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9162 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.1501 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9336 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.9308 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.1572 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.912 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.6502 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1283 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.2214 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9735 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0108 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.5887 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.5552 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2507 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) -179.5835 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -158.9362 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -39.7706 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 82.0988 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 179.9704 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.1792 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -57.7398 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 62.1599 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.4848 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 122.4452 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -117.6552 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.3302 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.0291 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.7304 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) 179.8024 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 0.1011 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.7549 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.5781 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.5663 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.8853 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.3358 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.8526 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.2186 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) 179.9065 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.3548 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8376 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.6864 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 72.6099 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.4205 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.1335 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -45.8372 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 71.1324 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 66.9076 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -167.7962 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.8266 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 65.5319 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -54.03 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -174.0836 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -177.1309 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 63.3071 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -56.7464 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -56.0433 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -175.6053 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.3411 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.7826 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.7934 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.5606 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.8634 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.9836 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.5924 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.6514 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.1973 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.5014 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -62.5298 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 176.6215 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 57.3174 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.8184 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.3329 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.9712 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.0009 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -72.3174 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -123.8709 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 53.8108 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.6639 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 171.0178 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.4039 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.6299 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.8542 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1797 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.6357 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.1582 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.1709 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.3066 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.9511 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.0801 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.0818 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.887 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.069 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.934 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4031 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4619 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) -0.1069 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.1508 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.6181 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.3605 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) 176.0046 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) -4.0349 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) -4.506 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) 175.4545 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9917 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0339 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0232 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9976 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9865 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0394 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.147 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8271 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) 179.6995 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) -0.5557 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) -0.2615 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) 179.4832 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) -179.7099 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.2093 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) 0.2518 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.8289 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) 0.1028 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) 179.9666 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) -179.6467 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) 0.2172 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) -0.0836 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) 179.9007 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9978 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.018 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0711 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) 179.9792 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) -179.793 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) 0.115 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) -0.0807 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9886 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.935 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) 0.0271 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750581 -1.737930 2.531001 2 9 0 -3.578884 -1.167001 1.738038 3 9 0 -7.061264 -1.179663 -1.406525 4 8 0 -0.921455 0.321817 -1.298834 5 7 0 -2.142941 2.072109 0.744692 6 7 0 1.561189 -1.010645 0.204924 7 7 0 -1.831798 2.816212 -0.351703 8 7 0 -3.458703 3.824112 0.839919 9 7 0 8.724360 0.886059 -1.620697 10 6 0 -1.588913 -0.196438 -0.159405 11 6 0 -0.887796 -1.553882 0.212936 12 6 0 -1.450426 0.815307 1.011735 13 6 0 -3.075219 -0.460593 -0.482856 14 6 0 -0.809998 -2.504268 -0.995214 15 6 0 0.483392 -1.378178 0.826123 16 6 0 -3.992108 -0.929972 0.458758 17 6 0 -3.577958 -0.246291 -1.770854 18 6 0 2.666931 -0.971812 1.034814 19 6 0 -5.326725 -1.179527 0.185038 20 6 0 -4.910986 -0.481052 -2.100043 21 6 0 -3.114568 2.692247 1.438772 22 6 0 2.413430 -1.336946 2.333699 23 6 0 -5.758844 -0.944198 -1.109331 24 6 0 3.972058 -0.569537 0.479844 25 6 0 -2.650200 3.852017 -0.250817 26 6 0 5.108408 -0.433643 1.295844 27 6 0 4.100913 -0.312877 -0.895110 28 6 0 6.331266 -0.060830 0.761454 29 6 0 5.320077 0.061174 -1.441141 30 6 0 6.446819 0.189453 -0.615595 31 6 0 7.704933 0.574410 -1.171130 32 1 0 -1.514530 -2.021337 0.974246 33 1 0 -0.392975 1.036142 1.158913 34 1 0 -1.858930 0.412104 1.935588 35 1 0 -0.175029 -2.086698 -1.775391 36 1 0 -1.803579 -2.685122 -1.408995 37 1 0 -0.391656 -3.463080 -0.682139 38 1 0 -1.095502 1.279534 -1.345047 39 1 0 -2.897949 0.106496 -2.533893 40 1 0 -5.996053 -1.541694 0.953792 41 1 0 -5.282699 -0.310791 -3.102087 42 1 0 -3.527812 2.296547 2.353503 43 1 0 3.093492 -1.403464 3.167621 44 1 0 -2.658134 4.645304 -0.982560 45 1 0 5.043282 -0.615474 2.361058 46 1 0 3.232711 -0.411510 -1.532283 47 1 0 7.197263 0.040069 1.403459 48 1 0 5.404131 0.254156 -2.503339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438358 0.000000 3 F 8.765883 4.692058 0.000000 4 O 4.658959 4.301291 6.321653 0.000000 5 N 5.106835 3.679742 6.276277 2.954920 0.000000 6 N 2.568398 5.366120 8.773371 3.193785 4.849258 7 N 5.976527 4.825486 6.665357 2.819182 1.361096 8 N 7.177335 5.072699 6.562219 4.824724 2.193128 9 N 9.364991 12.917661 15.921652 9.667662 11.184811 10 C 3.884291 2.915865 5.698129 1.418586 2.504125 11 C 2.844570 3.117302 6.393310 2.409321 3.873753 12 C 3.697515 2.997899 6.427239 2.421172 1.459603 13 C 5.035044 2.384337 4.154369 2.432424 2.964894 14 C 3.931523 4.114084 6.403288 2.844533 5.074174 15 C 1.762788 4.168726 7.870576 3.062519 4.336904 16 C 5.238328 1.365099 3.600187 3.753001 3.537466 17 C 6.282292 3.627676 3.624547 2.757274 3.709747 18 C 2.549100 6.288310 10.032005 4.471678 5.699517 19 C 6.538272 2.338143 2.354082 4.884907 4.585066 20 C 7.421566 4.120180 2.364893 4.147637 4.719451 21 C 5.979867 3.898583 6.218023 4.233576 1.345502 22 C 1.721854 6.024244 10.187436 5.202715 5.908224 23 C 7.500309 3.592962 1.356490 5.003903 5.060658 24 C 3.993783 7.678330 11.210033 5.282488 6.666457 25 C 7.109945 5.478005 6.790504 4.068072 2.101528 26 C 4.713537 8.729399 12.488406 6.607747 7.691854 27 C 4.999374 8.163473 11.207456 5.078386 6.882065 28 C 6.089993 10.019402 13.612927 7.549382 8.738530 29 C 6.316248 9.529277 12.443412 6.248592 8.032333 30 C 6.786973 10.387217 13.600308 7.401067 8.898245 31 C 8.210707 11.782203 14.871878 8.631030 10.143673 32 H 2.763066 2.361108 6.094486 3.317982 4.147758 33 H 3.299367 3.916535 7.480464 2.613441 2.075376 34 H 3.433178 2.343254 6.384961 3.368754 2.062647 35 H 4.418530 4.977575 6.955503 2.566166 5.245872 36 H 4.790039 3.919211 5.468973 3.135596 5.233047 37 H 3.821664 4.613855 7.086777 3.871234 5.978391 38 H 5.247557 4.653830 6.453042 0.974499 2.468261 39 H 6.508980 4.509419 4.500928 2.340569 3.896509 40 H 6.931317 2.568684 2.614735 5.856496 5.286754 41 H 8.376686 5.202201 2.606369 4.761551 5.507631 42 H 5.883295 3.518177 6.221505 4.902267 2.134599 43 H 2.450792 6.827900 11.139658 6.248649 6.735757 44 H 8.044260 6.483234 7.314201 4.669970 3.141680 45 H 4.440278 8.662222 12.689879 7.060553 7.840762 46 H 4.942736 7.593656 10.323362 4.224851 6.344338 47 H 6.781765 10.848701 14.583873 8.561270 9.581366 48 H 7.139224 10.035115 12.595432 6.439599 8.415043 6 7 8 9 10 6 N 0.000000 7 N 5.144612 0.000000 8 N 6.998386 2.254472 0.000000 9 N 7.631604 10.805938 12.771601 0.000000 10 C 3.273960 3.028536 4.545282 10.472381 0.000000 11 C 2.508525 4.506404 5.993788 10.085090 1.572532 12 C 3.613152 2.451129 3.621548 10.510041 1.553826 13 C 4.719309 3.507243 4.500610 11.930558 1.543860 14 C 3.048568 5.455795 7.101532 10.138516 2.575144 15 C 1.297157 4.933588 6.527184 8.889726 2.581129 16 C 5.559680 4.399737 4.799075 13.012711 2.587575 17 C 5.558666 3.800262 4.837204 12.355233 2.560382 18 C 1.383073 6.042360 7.782176 6.869924 4.487714 19 C 6.890013 5.335592 5.380965 14.316434 3.880250 20 C 6.890746 4.838393 5.411741 13.712090 3.857881 21 C 6.090689 2.206052 1.325961 12.360537 3.636797 22 C 2.316133 6.517827 7.959261 7.772183 4.851296 23 C 7.437376 5.489661 5.641543 14.607345 4.341639 24 C 2.466262 6.770489 8.640024 5.395869 5.610013 25 C 6.448951 1.323953 1.357999 11.834445 4.186248 26 C 3.755769 7.838522 9.577668 4.829382 6.857706 27 C 2.854322 6.729305 8.790495 4.831167 5.738374 28 C 4.895458 8.726518 10.532921 3.506870 7.974686 29 C 4.241175 7.741216 9.819874 3.507394 7.031597 30 C 5.097339 8.689362 10.651227 2.585088 8.057916 31 C 6.492420 9.830889 11.799646 1.156921 9.380478 32 H 3.327672 5.026001 6.161747 10.955434 2.149641 33 H 2.986334 2.742411 4.156106 9.532814 2.165060 34 H 4.088598 3.318460 3.924482 11.174875 2.198233 35 H 2.844994 5.367523 7.249830 9.384047 2.860693 36 H 4.090266 5.602083 7.082879 11.119157 2.793046 37 H 3.258055 6.450792 8.051497 10.143848 3.518185 38 H 3.834754 1.972371 4.102886 9.831607 1.956449 39 H 5.350984 3.638845 5.051506 11.684165 2.728284 40 H 7.612800 6.167389 5.936581 15.139766 4.740443 41 H 7.633146 5.408464 5.996983 14.135935 4.724035 42 H 6.438311 3.234912 2.151549 12.957602 4.035965 43 H 3.358546 7.379010 8.699253 7.737995 5.869491 44 H 7.155596 2.103898 2.153299 12.004178 5.026259 45 H 4.114614 8.148759 9.711206 5.626660 7.107344 46 H 2.484117 6.120557 8.266974 5.643554 5.017879 47 H 5.857116 9.607888 11.321933 3.491882 8.927226 48 H 4.868532 7.971972 10.122835 3.493176 7.389162 11 12 13 14 15 11 C 0.000000 12 C 2.562750 0.000000 13 C 2.542484 2.549838 0.000000 14 C 1.539127 3.931612 3.093598 0.000000 15 C 1.512292 2.930099 3.901167 2.501640 0.000000 16 C 3.175916 3.132400 1.395578 3.836439 4.512865 17 C 3.589177 3.660080 1.399147 3.655364 4.951770 18 C 3.694641 4.488536 5.961288 4.307954 2.230813 19 C 4.454774 4.437171 2.456059 4.852706 5.848753 20 C 4.763076 4.831064 2.446580 4.704482 6.202144 21 C 4.948818 2.544530 3.692506 6.183777 5.467085 22 C 3.929731 4.616184 6.231070 4.778575 2.449394 23 C 5.084016 5.114416 2.797890 5.190176 6.549797 24 C 4.965718 5.621746 7.113563 5.365355 3.597860 25 C 5.704811 3.500729 4.339710 6.659041 6.191457 26 C 6.195328 6.682731 8.374739 6.675624 4.743791 27 C 5.258809 5.977141 7.189482 5.378593 4.145355 28 C 7.392221 7.834857 9.496846 7.749446 5.994766 29 C 6.624354 7.240513 8.465905 6.660192 5.532246 30 C 7.584343 8.087421 9.545124 7.749944 6.332336 31 C 8.959925 9.415069 10.851573 9.056117 7.742885 32 H 1.091285 2.837616 2.644772 2.146709 2.104112 33 H 2.801419 1.090244 3.482823 4.165174 2.589925 34 H 2.788500 1.087636 2.844263 4.265570 3.150000 35 H 2.178387 4.220941 3.567347 1.089140 2.775499 36 H 2.179225 4.270556 2.724578 1.091388 3.454576 37 H 2.166183 4.721736 4.031892 1.091946 2.717973 38 H 3.240169 2.428147 2.773210 3.810650 3.777608 39 H 3.787168 3.894767 2.135361 3.680104 4.992738 40 H 5.161715 5.120697 3.429870 5.623196 6.482765 41 H 5.643565 5.733930 3.428670 5.408819 7.058184 42 H 5.135905 2.882698 3.981406 6.453545 5.650333 43 H 4.960186 5.497088 7.229660 5.811901 3.506547 44 H 6.556921 4.483821 5.147218 7.384589 7.030139 45 H 6.377517 6.784987 8.603598 7.006639 4.871379 46 H 4.618374 5.468901 6.394818 4.583839 3.749038 47 H 8.326235 8.691200 10.456229 8.737477 6.886276 48 H 7.087700 7.723702 8.746004 6.964104 6.161453 16 17 18 19 20 16 C 0.000000 17 C 2.368567 0.000000 18 C 6.684040 6.884533 0.000000 19 C 1.385064 2.784713 8.041381 0.000000 20 C 2.755599 1.392997 8.215412 2.425345 0.000000 21 C 3.853696 4.376235 6.856693 4.632075 5.081354 22 C 6.686699 7.343951 1.372840 8.034396 8.604515 23 C 2.362300 2.383474 8.694355 1.384737 1.383791 24 C 7.972346 7.884978 1.474168 9.323431 9.250520 25 C 5.017133 4.468487 7.293425 5.715784 5.225541 26 C 9.152401 9.213724 2.513677 10.520562 10.579345 27 C 8.228654 7.728935 2.493011 9.528807 9.093650 28 C 10.364318 10.229355 3.785758 11.725719 11.608315 29 C 9.555563 8.909449 3.773141 10.841503 10.266587 30 C 10.553603 10.100528 4.284849 11.879876 11.474009 31 C 11.905481 11.328586 5.713007 13.218911 12.694026 32 H 2.755939 3.865760 4.311588 3.983005 4.833181 33 H 4.160478 4.513567 3.662009 5.495408 5.773655 34 H 2.921069 4.138388 4.817680 4.198013 5.138004 35 H 4.571600 3.868727 4.149332 5.586252 5.011266 36 H 3.370268 3.037640 5.375230 4.149736 3.871878 37 H 4.547695 4.656775 4.302244 5.506497 5.597078 38 H 4.065213 2.944833 4.988807 5.127513 4.269379 39 H 3.350732 1.081248 6.698232 3.865927 2.141437 40 H 2.152918 3.866387 8.682086 1.081734 3.410020 41 H 3.837789 2.163904 8.985962 3.400269 1.082244 42 H 3.770419 4.845499 7.127128 4.474530 5.427918 43 H 7.600517 8.380682 2.217463 8.935659 9.626566 44 H 5.911056 5.039364 7.998631 6.512551 5.709959 45 H 9.238827 9.567381 2.744621 10.610856 10.909030 46 H 7.512061 6.816849 2.687756 8.763731 8.163761 47 H 11.271001 11.236710 4.656576 12.642082 12.615696 48 H 9.922977 9.025791 4.638295 11.155002 10.349145 21 22 23 24 25 21 C 0.000000 22 C 6.898844 0.000000 23 C 5.168051 8.876642 0.000000 24 C 7.859965 2.540672 9.866930 0.000000 25 C 2.101288 7.697103 5.779653 7.996143 0.000000 26 C 8.798236 3.025889 11.141935 1.405566 8.997502 27 C 8.157263 3.784379 9.882271 1.404627 7.958579 28 C 9.862149 4.410201 12.265845 2.429804 9.848949 29 C 9.292991 4.965154 11.129392 2.430048 8.905767 30 C 10.094777 5.224601 12.268136 2.810782 9.813419 31 C 11.329538 6.628508 13.549291 4.238949 10.900388 32 H 4.999378 4.212525 4.849302 5.696912 6.106293 33 H 3.198136 3.858443 6.152985 4.700304 3.874474 34 H 2.650001 4.633652 5.130343 6.089601 4.152044 35 H 6.466069 4.913946 5.738287 4.958447 6.612045 36 H 6.224513 5.797284 4.331828 6.434392 6.692706 37 H 7.056951 4.635108 5.944238 5.363283 7.667966 38 H 3.717800 5.717669 5.171780 5.694687 3.198764 39 H 4.745007 7.347634 3.364231 7.532372 4.393488 40 H 5.144358 8.524404 2.160960 10.026612 6.460490 41 H 5.859900 9.477930 2.144527 9.927120 5.691112 42 H 1.078926 6.964267 5.241293 8.244579 3.157874 43 H 7.635691 1.078116 9.842108 2.948128 8.502693 44 H 3.144139 8.515025 6.393200 8.561112 1.079266 45 H 8.851110 2.727159 11.350665 2.165317 9.272002 46 H 7.664753 4.058753 9.017245 2.149480 7.377565 47 H 10.647495 5.064245 13.234183 3.409784 10.688316 48 H 9.698080 5.905323 11.313325 3.410086 9.104433 26 27 28 29 30 26 C 0.000000 27 C 2.414521 0.000000 28 C 1.385621 2.789660 0.000000 29 C 2.789397 1.387236 2.426687 0.000000 30 C 2.415200 2.415313 1.404370 1.402686 0.000000 31 C 3.720763 3.721885 2.454663 2.454354 1.428168 32 H 6.818174 6.160075 8.089832 7.542069 8.414170 33 H 5.695984 5.121903 6.824716 6.352150 7.116779 34 H 7.047579 6.637634 8.287435 7.941259 8.691581 35 H 6.330859 4.712220 7.271286 5.909422 7.097525 36 H 7.756345 6.383937 8.818926 7.634766 8.772784 37 H 6.583359 5.491113 7.671828 6.754284 7.753075 38 H 6.956851 5.453526 7.835229 6.530949 7.655520 39 H 8.891591 7.200386 9.801312 8.290484 9.539992 40 H 11.164848 10.338141 12.417437 11.677315 12.660367 41 H 11.284148 9.639654 12.242288 10.738527 12.000604 42 H 9.119039 8.692527 10.261251 9.883388 10.618317 43 H 2.916160 4.325513 4.251528 5.323864 5.300463 44 H 9.555417 8.383073 10.295562 9.212839 10.143443 45 H 1.082582 3.403271 2.127268 3.871845 3.387962 46 H 3.393676 1.081431 3.871079 2.142156 3.395875 47 H 2.144597 3.872386 1.082729 3.408228 2.159180 48 H 3.872249 2.146230 3.408470 1.082854 2.157537 31 32 33 34 35 31 C 0.000000 32 H 9.815245 0.000000 33 H 8.439100 3.261927 0.000000 34 H 10.057113 2.639020 1.772477 0.000000 35 H 8.339090 3.059254 4.290661 4.780262 0.000000 36 H 10.054498 2.490783 4.736218 4.558740 1.773283 37 H 9.060640 2.466389 4.861325 4.901269 1.771032 38 H 8.830351 4.055916 2.612010 3.478193 3.516246 39 H 10.700335 4.329961 4.558064 4.598827 3.577670 40 H 14.025341 4.507164 6.171045 4.679426 6.452115 41 H 13.160196 5.808749 6.624179 6.133754 5.567968 42 H 11.898040 4.959817 3.583695 2.551655 6.892152 43 H 6.633411 5.140673 4.705533 5.416704 5.965182 44 H 11.135569 7.041380 4.768951 5.203297 7.219020 45 H 4.580018 6.848693 5.807399 6.991243 6.819492 46 H 4.593826 5.604510 4.741713 6.215246 3.805003 47 H 2.678014 8.962642 7.659222 9.079439 8.305354 48 H 2.677879 8.070894 6.901451 8.513582 6.093975 36 37 38 39 40 36 H 0.000000 37 H 1.768351 0.000000 38 H 4.027897 4.840169 0.000000 39 H 3.202526 4.738394 2.457272 0.000000 40 H 4.946415 6.146320 6.104047 4.947597 0.000000 41 H 4.539634 6.302014 4.811335 2.486766 4.298157 42 H 6.476604 7.226611 4.541995 5.392558 4.773206 43 H 6.824175 5.586495 6.716422 8.407413 9.356279 44 H 7.392378 8.424551 3.728488 4.802595 7.291784 45 H 8.085558 6.848975 7.416936 9.356545 11.167148 46 H 5.527091 4.813613 4.650604 6.233502 9.624343 47 H 9.815891 8.614724 8.823860 10.836072 13.295403 48 H 7.860536 7.122202 6.681187 8.303449 12.047448 41 42 43 44 45 41 H 0.000000 42 H 6.296134 0.000000 43 H 10.519684 7.628534 0.000000 44 H 5.995299 4.171608 9.321630 0.000000 45 H 11.686089 9.052269 2.252366 9.907945 0.000000 46 H 8.659483 8.254550 4.805461 7.783034 4.298590 47 H 13.272999 11.000978 4.694357 11.136881 2.446705 48 H 10.718488 10.370144 6.344016 9.305647 4.954677 46 47 48 46 H 0.000000 47 H 4.953804 0.000000 48 H 2.470045 4.303978 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2701776 0.0614636 0.0587323 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.89813 -24.71300 -24.70725 -19.13454 -14.42292 Alpha occ. eigenvalues -- -14.36204 -14.32925 -14.32753 -14.32616 -10.28596 Alpha occ. eigenvalues -- -10.28186 -10.27393 -10.25778 -10.25594 -10.23980 Alpha occ. eigenvalues -- -10.23939 -10.23071 -10.22862 -10.22816 -10.21877 Alpha occ. eigenvalues -- -10.21594 -10.21238 -10.20933 -10.20657 -10.20572 Alpha occ. eigenvalues -- -10.20348 -10.20182 -10.19898 -10.19668 -10.19489 Alpha occ. eigenvalues -- -10.16951 -7.98438 -5.94696 -5.94333 -5.94079 Alpha occ. eigenvalues -- -1.25038 -1.24533 -1.10525 -1.04877 -0.98625 Alpha occ. eigenvalues -- -0.92956 -0.92790 -0.89402 -0.89002 -0.86761 Alpha occ. eigenvalues -- -0.83604 -0.81745 -0.81065 -0.78549 -0.77922 Alpha occ. eigenvalues -- -0.77621 -0.75839 -0.74001 -0.68552 -0.66980 Alpha occ. eigenvalues -- -0.65355 -0.65138 -0.65089 -0.63905 -0.62099 Alpha occ. eigenvalues -- -0.61470 -0.60053 -0.58295 -0.57250 -0.55995 Alpha occ. eigenvalues -- -0.55470 -0.54835 -0.53647 -0.52833 -0.51373 Alpha occ. eigenvalues -- -0.51017 -0.49985 -0.49202 -0.48861 -0.48437 Alpha occ. eigenvalues -- -0.47789 -0.47065 -0.46552 -0.46101 -0.45402 Alpha occ. eigenvalues -- -0.45248 -0.44841 -0.44583 -0.44267 -0.43875 Alpha occ. eigenvalues -- -0.42685 -0.41576 -0.41444 -0.40841 -0.40236 Alpha occ. eigenvalues -- -0.39363 -0.38918 -0.38441 -0.38240 -0.37923 Alpha occ. eigenvalues -- -0.37650 -0.37523 -0.37186 -0.36589 -0.36124 Alpha occ. eigenvalues -- -0.35116 -0.34124 -0.31825 -0.30891 -0.30734 Alpha occ. eigenvalues -- -0.30484 -0.29628 -0.29075 -0.28685 -0.28263 Alpha occ. eigenvalues -- -0.27941 -0.26724 -0.24103 Alpha virt. eigenvalues -- -0.07972 -0.04826 -0.03819 -0.03241 -0.02653 Alpha virt. eigenvalues -- -0.02483 -0.01173 -0.01022 -0.00065 0.00261 Alpha virt. eigenvalues -- 0.00683 0.00737 0.01193 0.01342 0.01412 Alpha virt. eigenvalues -- 0.01664 0.02189 0.02389 0.02500 0.02614 Alpha virt. eigenvalues -- 0.03119 0.03231 0.03977 0.04390 0.04547 Alpha virt. eigenvalues -- 0.04705 0.05005 0.05118 0.05249 0.05958 Alpha virt. eigenvalues -- 0.06308 0.06645 0.06876 0.07226 0.07462 Alpha virt. eigenvalues -- 0.07637 0.07807 0.08169 0.08519 0.08859 Alpha virt. eigenvalues -- 0.09026 0.09223 0.09570 0.09755 0.10407 Alpha virt. eigenvalues -- 0.10482 0.10646 0.10698 0.11064 0.11272 Alpha virt. eigenvalues -- 0.11401 0.11630 0.11852 0.11958 0.12204 Alpha virt. eigenvalues -- 0.12444 0.12498 0.12573 0.12749 0.12840 Alpha virt. eigenvalues -- 0.12954 0.13067 0.13259 0.13622 0.13725 Alpha virt. eigenvalues -- 0.13868 0.14003 0.14309 0.14511 0.14736 Alpha virt. eigenvalues -- 0.14925 0.15136 0.15455 0.15603 0.15634 Alpha virt. eigenvalues -- 0.15946 0.16340 0.16472 0.16653 0.16779 Alpha virt. eigenvalues -- 0.16802 0.17218 0.17328 0.17598 0.17733 Alpha virt. eigenvalues -- 0.17880 0.18127 0.18351 0.18596 0.19029 Alpha virt. eigenvalues -- 0.19154 0.19396 0.19552 0.19614 0.19782 Alpha virt. eigenvalues -- 0.20337 0.20433 0.20746 0.20888 0.21082 Alpha virt. eigenvalues -- 0.21506 0.21696 0.22160 0.22517 0.22567 Alpha virt. eigenvalues -- 0.22756 0.22930 0.23102 0.23376 0.23658 Alpha virt. eigenvalues -- 0.23920 0.24101 0.24161 0.24503 0.24657 Alpha virt. eigenvalues -- 0.24739 0.25205 0.25560 0.25747 0.25830 Alpha virt. eigenvalues -- 0.26105 0.26208 0.26327 0.26501 0.26805 Alpha virt. eigenvalues -- 0.27022 0.27180 0.27597 0.27633 0.27920 Alpha virt. eigenvalues -- 0.28058 0.28218 0.28357 0.28792 0.29193 Alpha virt. eigenvalues -- 0.29320 0.29593 0.29741 0.30141 0.30414 Alpha virt. eigenvalues -- 0.30570 0.30876 0.31012 0.31413 0.31593 Alpha virt. eigenvalues -- 0.31877 0.32120 0.32439 0.32514 0.32891 Alpha virt. eigenvalues -- 0.33305 0.33677 0.33891 0.34472 0.34563 Alpha virt. eigenvalues -- 0.35043 0.35120 0.35145 0.35485 0.36143 Alpha virt. eigenvalues -- 0.36312 0.36421 0.36753 0.37087 0.37541 Alpha virt. eigenvalues -- 0.37929 0.38202 0.38805 0.39240 0.39410 Alpha virt. eigenvalues -- 0.40136 0.40311 0.40617 0.40819 0.41353 Alpha virt. eigenvalues -- 0.41526 0.41941 0.42403 0.42829 0.43099 Alpha virt. eigenvalues -- 0.43366 0.43869 0.44409 0.44758 0.44897 Alpha virt. eigenvalues -- 0.45108 0.45783 0.46463 0.46712 0.47185 Alpha virt. eigenvalues -- 0.47825 0.48010 0.48349 0.49893 0.50119 Alpha virt. eigenvalues -- 0.50260 0.51144 0.51903 0.52574 0.53801 Alpha virt. eigenvalues -- 0.54142 0.54839 0.55420 0.55610 0.56005 Alpha virt. eigenvalues -- 0.56544 0.57308 0.57526 0.57902 0.58206 Alpha virt. eigenvalues -- 0.58740 0.59173 0.59727 0.59959 0.60173 Alpha virt. eigenvalues -- 0.60893 0.61110 0.61734 0.62106 0.62194 Alpha virt. eigenvalues -- 0.63148 0.63526 0.63572 0.63918 0.63989 Alpha virt. eigenvalues -- 0.64412 0.64554 0.65334 0.65527 0.65850 Alpha virt. eigenvalues -- 0.66439 0.67050 0.67824 0.68212 0.68908 Alpha virt. eigenvalues -- 0.69039 0.69201 0.69869 0.70220 0.70571 Alpha virt. eigenvalues -- 0.70960 0.71493 0.71931 0.72033 0.72535 Alpha virt. eigenvalues -- 0.73025 0.73354 0.73979 0.74289 0.75130 Alpha virt. eigenvalues -- 0.75437 0.75845 0.76194 0.76616 0.77085 Alpha virt. eigenvalues -- 0.77465 0.77649 0.78367 0.78558 0.78754 Alpha virt. eigenvalues -- 0.79165 0.80004 0.80545 0.80872 0.81831 Alpha virt. eigenvalues -- 0.82358 0.82890 0.82921 0.83529 0.84335 Alpha virt. eigenvalues -- 0.84684 0.86498 0.86615 0.87168 0.87442 Alpha virt. eigenvalues -- 0.88141 0.88265 0.88712 0.89314 0.89453 Alpha virt. eigenvalues -- 0.89742 0.89982 0.90265 0.90921 0.91482 Alpha virt. eigenvalues -- 0.91904 0.91966 0.92681 0.93167 0.93530 Alpha virt. eigenvalues -- 0.94194 0.94429 0.95360 0.95419 0.96100 Alpha virt. eigenvalues -- 0.96534 0.97115 0.97337 0.97839 0.98323 Alpha virt. eigenvalues -- 0.98467 0.99411 0.99640 1.00527 1.01187 Alpha virt. eigenvalues -- 1.01373 1.02069 1.02385 1.03328 1.03481 Alpha virt. eigenvalues -- 1.03800 1.04725 1.05529 1.06018 1.06178 Alpha virt. eigenvalues -- 1.06333 1.06876 1.06924 1.07764 1.08423 Alpha virt. eigenvalues -- 1.09515 1.10287 1.10483 1.11843 1.12408 Alpha virt. eigenvalues -- 1.13302 1.13893 1.14546 1.15799 1.16792 Alpha virt. eigenvalues -- 1.17410 1.17686 1.18236 1.19091 1.20878 Alpha virt. eigenvalues -- 1.21406 1.23595 1.23991 1.25851 1.27366 Alpha virt. eigenvalues -- 1.27399 1.27969 1.29415 1.29880 1.30164 Alpha virt. eigenvalues -- 1.30844 1.31646 1.32402 1.33821 1.34492 Alpha virt. eigenvalues -- 1.35201 1.36621 1.37413 1.37869 1.39262 Alpha virt. eigenvalues -- 1.39928 1.41382 1.43412 1.44174 1.44299 Alpha virt. eigenvalues -- 1.45057 1.45616 1.46706 1.47616 1.48385 Alpha virt. eigenvalues -- 1.49358 1.49687 1.49977 1.50693 1.51128 Alpha virt. eigenvalues -- 1.51806 1.51902 1.51971 1.52542 1.52948 Alpha virt. eigenvalues -- 1.54117 1.54862 1.55085 1.55485 1.55943 Alpha virt. eigenvalues -- 1.56612 1.57411 1.58204 1.58917 1.59614 Alpha virt. eigenvalues -- 1.60019 1.60626 1.61253 1.61634 1.62113 Alpha virt. eigenvalues -- 1.62999 1.63589 1.64914 1.65334 1.66664 Alpha virt. eigenvalues -- 1.67250 1.67782 1.68009 1.68627 1.68719 Alpha virt. eigenvalues -- 1.69854 1.69859 1.70570 1.71826 1.72435 Alpha virt. eigenvalues -- 1.73254 1.73873 1.74155 1.74511 1.75581 Alpha virt. eigenvalues -- 1.75630 1.76001 1.76260 1.77635 1.78336 Alpha virt. eigenvalues -- 1.78961 1.79383 1.80329 1.81274 1.81710 Alpha virt. eigenvalues -- 1.83165 1.83553 1.84473 1.85869 1.87721 Alpha virt. eigenvalues -- 1.88099 1.89245 1.89394 1.89978 1.90827 Alpha virt. eigenvalues -- 1.91249 1.92128 1.93090 1.93467 1.94494 Alpha virt. eigenvalues -- 1.94955 1.95526 1.95724 1.96118 1.96721 Alpha virt. eigenvalues -- 1.97497 1.98293 1.98657 1.99314 1.99533 Alpha virt. eigenvalues -- 1.99757 2.01265 2.01629 2.03460 2.04687 Alpha virt. eigenvalues -- 2.05084 2.06245 2.07177 2.07942 2.08301 Alpha virt. eigenvalues -- 2.09074 2.09176 2.09731 2.10254 2.11701 Alpha virt. eigenvalues -- 2.12178 2.12550 2.13755 2.14402 2.15100 Alpha virt. eigenvalues -- 2.16429 2.17327 2.19604 2.21075 2.21208 Alpha virt. eigenvalues -- 2.22775 2.23544 2.24767 2.26975 2.28715 Alpha virt. eigenvalues -- 2.29130 2.31304 2.31678 2.32384 2.33392 Alpha virt. eigenvalues -- 2.34209 2.35191 2.35548 2.36149 2.38089 Alpha virt. eigenvalues -- 2.39536 2.41108 2.43385 2.43771 2.44528 Alpha virt. eigenvalues -- 2.45055 2.45595 2.46258 2.46871 2.47456 Alpha virt. eigenvalues -- 2.49407 2.51793 2.52744 2.55144 2.55701 Alpha virt. eigenvalues -- 2.58315 2.59331 2.59950 2.60308 2.60946 Alpha virt. eigenvalues -- 2.62090 2.62286 2.63042 2.63636 2.64215 Alpha virt. eigenvalues -- 2.65552 2.66529 2.67448 2.68656 2.69190 Alpha virt. eigenvalues -- 2.70088 2.71133 2.71324 2.71514 2.72463 Alpha virt. eigenvalues -- 2.72690 2.73619 2.74324 2.74793 2.75958 Alpha virt. eigenvalues -- 2.76395 2.76803 2.77765 2.78909 2.79342 Alpha virt. eigenvalues -- 2.79968 2.80273 2.81215 2.81583 2.82249 Alpha virt. eigenvalues -- 2.82614 2.84041 2.84750 2.85044 2.86068 Alpha virt. eigenvalues -- 2.86550 2.87154 2.88601 2.89779 2.90520 Alpha virt. eigenvalues -- 2.91113 2.91544 2.92581 2.93219 2.95151 Alpha virt. eigenvalues -- 2.95516 2.95937 2.97426 2.97749 2.98320 Alpha virt. eigenvalues -- 2.98835 3.01133 3.02750 3.03927 3.05446 Alpha virt. eigenvalues -- 3.06090 3.07492 3.08249 3.09109 3.10174 Alpha virt. eigenvalues -- 3.11722 3.13057 3.13919 3.14505 3.15465 Alpha virt. eigenvalues -- 3.17146 3.18759 3.19651 3.20284 3.20788 Alpha virt. eigenvalues -- 3.22791 3.25727 3.26283 3.27319 3.29752 Alpha virt. eigenvalues -- 3.33584 3.35440 3.37175 3.39420 3.42890 Alpha virt. eigenvalues -- 3.43411 3.47413 3.50163 3.51881 3.53708 Alpha virt. eigenvalues -- 3.54617 3.55908 3.57254 3.58039 3.61373 Alpha virt. eigenvalues -- 3.63624 3.67465 3.68797 3.71230 3.74234 Alpha virt. eigenvalues -- 3.77277 3.78046 3.78834 3.81383 3.82114 Alpha virt. eigenvalues -- 3.82775 3.84423 3.84605 3.89059 3.90944 Alpha virt. eigenvalues -- 3.91932 3.92587 3.93854 3.95254 3.96660 Alpha virt. eigenvalues -- 3.97360 3.99179 4.00408 4.01623 4.03209 Alpha virt. eigenvalues -- 4.05020 4.06195 4.07830 4.10190 4.11112 Alpha virt. eigenvalues -- 4.12426 4.15524 4.16712 4.19496 4.20557 Alpha virt. eigenvalues -- 4.23799 4.27929 4.33503 4.46916 4.47841 Alpha virt. eigenvalues -- 4.58910 4.60961 4.66240 4.80339 4.81366 Alpha virt. eigenvalues -- 4.82563 4.85722 4.87708 5.07437 5.09555 Alpha virt. eigenvalues -- 5.23578 5.42851 5.49861 5.71498 6.32214 Alpha virt. eigenvalues -- 6.39009 6.43115 6.51857 6.70646 6.80157 Alpha virt. eigenvalues -- 8.06791 17.31324 17.52190 17.54719 23.55589 Alpha virt. eigenvalues -- 23.58819 23.75823 23.77244 23.85993 23.86729 Alpha virt. eigenvalues -- 23.88890 23.89954 23.92424 23.93045 23.93945 Alpha virt. eigenvalues -- 23.94131 23.97420 24.00749 24.01013 24.05928 Alpha virt. eigenvalues -- 24.08424 24.08483 24.09624 24.16154 24.16905 Alpha virt. eigenvalues -- 24.45250 35.47926 35.52631 35.65982 35.67717 Alpha virt. eigenvalues -- 35.88235 50.00572 66.78739 66.82686 189.25749 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.669714 -0.007131 0.000015 -0.004188 -0.057238 0.474381 2 F -0.007131 8.992414 -0.000818 0.000041 0.013295 -0.000496 3 F 0.000015 -0.000818 9.164745 -0.000003 -0.000021 0.000000 4 O -0.004188 0.000041 -0.000003 7.872290 0.030800 0.003798 5 N -0.057238 0.013295 -0.000021 0.030800 7.881172 -0.020113 6 N 0.474381 -0.000496 0.000000 0.003798 -0.020113 7.149953 7 N -0.012693 -0.003276 -0.000066 0.062262 0.220776 -0.007300 8 N -0.000075 0.000098 0.000029 -0.000355 0.041368 -0.000434 9 N 0.000048 0.000000 0.000000 -0.000000 -0.000000 -0.000007 10 C -0.456085 -0.078408 0.002733 0.662074 -0.674547 -0.192365 11 C 0.071029 -0.052174 0.001475 -0.119525 -0.201993 -0.473813 12 C 0.581609 -0.111749 0.001047 -0.228359 -1.319847 0.143553 13 C -0.194355 -0.347097 0.000331 -0.384087 0.068452 -0.067571 14 C -0.028168 0.009306 -0.000259 -0.035621 -0.054775 0.217366 15 C -3.615499 0.000696 -0.000026 -0.155619 0.049629 -0.752946 16 C -0.071344 0.693921 -0.027820 -0.032485 0.576018 -0.046287 17 C 0.065287 0.063577 -0.062490 0.129685 0.465725 0.010441 18 C 3.677517 0.002881 0.000000 -0.043494 -0.011632 0.733465 19 C -0.081192 -0.075801 -0.222649 0.065116 0.048806 -0.008929 20 C 0.025324 0.007161 -0.213833 0.123969 -0.045423 0.007990 21 C 0.010345 -0.003846 -0.000597 -0.017142 -0.055391 0.006152 22 C -4.042187 -0.001852 -0.000002 0.001954 0.003725 -0.519328 23 C -0.007445 0.052784 0.578881 0.008833 0.103353 -0.001683 24 C 0.271737 0.000298 -0.000000 -0.012712 -0.002290 -0.454641 25 C -0.002664 -0.000521 0.000093 0.004444 -0.188313 0.001737 26 C -0.626233 0.000084 -0.000000 -0.002406 -0.000868 -0.249793 27 C 0.883119 -0.000238 0.000000 0.005256 0.001013 0.598993 28 C -0.215029 0.000005 -0.000000 -0.000570 -0.000365 -0.057935 29 C 0.209962 -0.000020 0.000000 0.008175 0.001838 0.185314 30 C -0.030470 0.000000 0.000000 0.000292 0.000393 0.020529 31 C -0.020503 0.000000 -0.000000 0.000033 0.000044 -0.001894 32 H -0.087949 0.001927 0.000059 0.019303 -0.009483 -0.020563 33 H -0.081928 0.000445 0.000006 0.010950 0.140238 -0.021336 34 H -0.097469 -0.024153 -0.000244 0.003096 -0.045670 -0.027821 35 H 0.022851 0.000146 0.000012 -0.006445 -0.001923 -0.006908 36 H -0.018326 0.001411 -0.000656 0.005715 0.009025 0.034501 37 H 0.008334 -0.000688 -0.000001 -0.002600 -0.001322 -0.012906 38 H 0.001765 -0.000147 -0.000084 0.191680 -0.037386 -0.008731 39 H -0.000587 0.000853 0.000862 0.020694 0.003345 0.002534 40 H 0.001040 -0.014420 -0.017810 -0.000148 -0.001066 -0.000107 41 H -0.000185 0.000600 -0.023116 -0.000115 -0.002513 -0.000054 42 H 0.005766 -0.000032 -0.000088 0.000057 -0.114595 0.000513 43 H -0.120751 -0.000026 -0.000000 -0.000277 -0.001109 -0.004501 44 H -0.000052 0.000023 0.000002 -0.001012 -0.000429 0.000094 45 H 0.033193 -0.000000 -0.000000 0.000093 -0.000048 0.003286 46 H 0.018634 -0.000019 0.000000 0.001435 -0.001326 0.038440 47 H -0.001055 0.000000 0.000000 -0.000002 -0.000002 -0.000357 48 H -0.001090 0.000000 -0.000000 -0.000073 -0.000012 -0.002028 7 8 9 10 11 12 1 S -0.012693 -0.000075 0.000048 -0.456085 0.071029 0.581609 2 F -0.003276 0.000098 0.000000 -0.078408 -0.052174 -0.111749 3 F -0.000066 0.000029 0.000000 0.002733 0.001475 0.001047 4 O 0.062262 -0.000355 -0.000000 0.662074 -0.119525 -0.228359 5 N 0.220776 0.041368 -0.000000 -0.674547 -0.201993 -1.319847 6 N -0.007300 -0.000434 -0.000007 -0.192365 -0.473813 0.143553 7 N 6.971285 -0.029694 -0.000000 -0.061192 -0.119505 -0.427564 8 N -0.029694 6.668571 -0.000000 0.000530 -0.001850 -0.021063 9 N -0.000000 -0.000000 6.990206 -0.000012 0.000029 0.000004 10 C -0.061192 0.000530 -0.000012 30.718657 -5.452668 -6.716425 11 C -0.119505 -0.001850 0.000029 -5.452668 13.935014 1.624465 12 C -0.427564 -0.021063 0.000004 -6.716425 1.624465 18.463689 13 C 0.188854 0.007048 -0.000001 5.238720 -5.039639 -3.372444 14 C -0.045165 0.001343 0.000003 0.935188 -0.941840 -0.375745 15 C -0.118161 0.006320 -0.000290 -7.510528 1.986082 2.055862 16 C 0.004494 0.006755 0.000000 -9.797686 0.610543 0.455955 17 C 0.291224 0.020948 -0.000000 2.069000 -1.362280 -3.458418 18 C 0.022189 -0.002230 -0.005765 -2.547029 1.028682 0.419145 19 C -0.004201 -0.014710 -0.000000 -0.584431 0.656051 0.038881 20 C 0.030821 0.010130 -0.000000 1.335387 0.321714 0.195447 21 C -0.120745 0.308232 0.000000 -0.303126 0.127318 -0.173098 22 C 0.014442 0.000263 0.000323 0.486161 -0.798820 -0.210315 23 C 0.037470 0.003141 0.000000 -1.556986 -0.320122 -0.542416 24 C 0.007170 -0.000142 0.052236 -0.141652 0.349895 -0.022269 25 C 0.316572 0.310329 -0.000000 0.107287 -0.021307 -0.197225 26 C 0.004982 -0.000025 0.022958 -0.017423 0.076504 -0.043863 27 C -0.011730 0.000075 0.007179 0.094226 -0.217553 0.077453 28 C 0.000515 -0.000003 -0.016858 0.012520 0.027991 -0.007739 29 C -0.003087 0.000029 0.037513 0.058261 -0.117729 0.005992 30 C -0.000230 0.000006 0.959455 0.030170 -0.029186 -0.007763 31 C 0.000015 0.000001 -0.806142 0.006832 -0.007953 -0.002640 32 H 0.010725 -0.000014 0.000001 -0.807006 0.739469 0.192936 33 H -0.006075 0.011153 -0.000000 0.095963 -0.104986 0.042541 34 H 0.022025 0.003666 0.000000 -0.004392 0.031593 0.234607 35 H 0.001706 0.000015 0.000004 -0.042052 0.063977 0.015675 36 H 0.002429 -0.000112 0.000000 0.099280 -0.283048 -0.119467 37 H -0.002394 0.000020 -0.000001 -0.168829 0.013881 0.020763 38 H 0.016026 0.005199 0.000000 0.092881 -0.035566 -0.120955 39 H -0.015861 -0.000584 -0.000000 -0.056515 0.041424 -0.004284 40 H -0.001717 0.000223 -0.000000 0.024336 0.000269 0.005983 41 H -0.000570 0.000153 -0.000000 0.044429 0.008846 0.024482 42 H -0.000484 -0.057020 0.000000 -0.019000 0.004801 0.055099 43 H 0.000130 0.000000 0.000014 -0.002640 -0.026274 -0.002748 44 H -0.065110 -0.067397 -0.000000 0.019577 0.001384 -0.012625 45 H 0.000036 0.000000 -0.000725 0.006551 0.003516 -0.001859 46 H -0.000390 -0.000013 -0.001063 0.023996 -0.018832 -0.003887 47 H -0.000000 -0.000000 0.002092 -0.000492 -0.000137 0.000210 48 H 0.000003 -0.000000 0.002758 -0.001474 0.002280 0.000254 13 14 15 16 17 18 1 S -0.194355 -0.028168 -3.615499 -0.071344 0.065287 3.677517 2 F -0.347097 0.009306 0.000696 0.693921 0.063577 0.002881 3 F 0.000331 -0.000259 -0.000026 -0.027820 -0.062490 0.000000 4 O -0.384087 -0.035621 -0.155619 -0.032485 0.129685 -0.043494 5 N 0.068452 -0.054775 0.049629 0.576018 0.465725 -0.011632 6 N -0.067571 0.217366 -0.752946 -0.046287 0.010441 0.733465 7 N 0.188854 -0.045165 -0.118161 0.004494 0.291224 0.022189 8 N 0.007048 0.001343 0.006320 0.006755 0.020948 -0.002230 9 N -0.000001 0.000003 -0.000290 0.000000 -0.000000 -0.005765 10 C 5.238720 0.935188 -7.510528 -9.797686 2.069000 -2.547029 11 C -5.039639 -0.941840 1.986082 0.610543 -1.362280 1.028682 12 C -3.372444 -0.375745 2.055862 0.455955 -3.458418 0.419145 13 C 22.382041 0.462197 -2.526472 -2.845050 0.088218 -0.801095 14 C 0.462197 7.470350 -0.703124 -0.538341 0.153502 -0.371629 15 C -2.526472 -0.703124 22.510825 2.216535 -1.675995 -6.640331 16 C -2.845050 -0.538341 2.216535 32.826529 -5.115140 0.369679 17 C 0.088218 0.153502 -1.675995 -5.115140 13.860168 -0.066915 18 C -0.801095 -0.371629 -6.640331 0.369679 -0.066915 16.438325 19 C -3.939795 -0.151051 0.332743 -11.514593 2.018495 0.049714 20 C -3.219458 0.072669 -0.024978 -4.032661 -0.315838 0.000620 21 C -0.155610 -0.007892 0.050978 0.089420 -0.132075 0.038967 22 C 0.357714 -0.109903 1.824400 0.015172 -0.053464 -6.713822 23 C -0.355874 -0.056646 0.032529 3.560819 -1.489659 0.002489 24 C -0.036749 -0.113519 -0.589980 -0.009556 0.002142 1.342610 25 C 0.092903 -0.000494 -0.020530 -0.031925 0.008975 0.004688 26 C -0.001905 -0.072896 -1.179406 0.006178 0.000107 -0.675915 27 C -0.007311 0.088681 -0.386916 -0.020225 0.021110 0.614854 28 C 0.000021 -0.013700 0.011727 -0.000486 0.000040 -0.213340 29 C -0.004809 0.045828 0.029269 -0.003614 0.010895 -0.240930 30 C 0.002990 -0.003762 0.008633 -0.001361 0.001884 -0.469841 31 C 0.000495 -0.000548 0.066115 -0.000123 0.000279 0.285450 32 H -0.604187 -0.242979 0.281717 -0.004343 -0.065998 0.250137 33 H 0.023929 -0.039727 -0.063850 0.040928 0.088986 -0.048880 34 H 0.094712 0.011188 0.200751 0.043036 -0.073463 -0.113833 35 H -0.067584 0.367438 -0.036358 0.011853 0.010529 0.044981 36 H 0.205485 0.495743 -0.158472 0.064414 0.065932 0.016985 37 H -0.035417 0.427690 0.155458 0.003098 -0.027712 -0.037899 38 H 0.059491 0.018301 0.048301 0.016262 0.017178 -0.036575 39 H -0.087470 0.004366 0.019698 0.051216 0.353407 0.003475 40 H 0.049451 0.006131 -0.008458 -0.273758 0.048588 -0.000770 41 H 0.000235 -0.000157 0.005491 -0.010083 0.003445 -0.000099 42 H -0.021679 -0.000590 -0.001644 0.015622 -0.006395 0.004136 43 H 0.004439 0.005145 0.095400 0.000370 -0.001802 -0.147983 44 H 0.001994 0.000571 -0.000351 -0.002562 -0.003822 0.000261 45 H 0.000464 -0.000733 -0.025262 -0.000119 0.000189 -0.003835 46 H -0.007650 0.001702 -0.010911 -0.007224 0.007856 -0.034824 47 H -0.000035 0.000038 0.000493 0.000006 -0.000011 -0.008993 48 H 0.000112 0.000597 -0.002728 0.000146 -0.000380 0.001692 19 20 21 22 23 24 1 S -0.081192 0.025324 0.010345 -4.042187 -0.007445 0.271737 2 F -0.075801 0.007161 -0.003846 -0.001852 0.052784 0.000298 3 F -0.222649 -0.213833 -0.000597 -0.000002 0.578881 -0.000000 4 O 0.065116 0.123969 -0.017142 0.001954 0.008833 -0.012712 5 N 0.048806 -0.045423 -0.055391 0.003725 0.103353 -0.002290 6 N -0.008929 0.007990 0.006152 -0.519328 -0.001683 -0.454641 7 N -0.004201 0.030821 -0.120745 0.014442 0.037470 0.007170 8 N -0.014710 0.010130 0.308232 0.000263 0.003141 -0.000142 9 N -0.000000 -0.000000 0.000000 0.000323 0.000000 0.052236 10 C -0.584431 1.335387 -0.303126 0.486161 -1.556986 -0.141652 11 C 0.656051 0.321714 0.127318 -0.798820 -0.320122 0.349895 12 C 0.038881 0.195447 -0.173098 -0.210315 -0.542416 -0.022269 13 C -3.939795 -3.219458 -0.155610 0.357714 -0.355874 -0.036749 14 C -0.151051 0.072669 -0.007892 -0.109903 -0.056646 -0.113519 15 C 0.332743 -0.024978 0.050978 1.824400 0.032529 -0.589980 16 C -11.514593 -4.032661 0.089420 0.015172 3.560819 -0.009556 17 C 2.018495 -0.315838 -0.132075 -0.053464 -1.489659 0.002142 18 C 0.049714 0.000620 0.038967 -6.713822 0.002489 1.342610 19 C 20.947187 -0.062441 0.109976 -0.030079 -2.943737 0.001275 20 C -0.062441 12.573478 -0.030630 -0.011413 -0.926426 -0.000956 21 C 0.109976 -0.030630 5.878747 -0.018751 0.026949 -0.001048 22 C -0.030079 -0.011413 -0.018751 17.453332 0.003411 -0.853547 23 C -2.943737 -0.926426 0.026949 0.003411 11.001582 -0.000262 24 C 0.001275 -0.000956 -0.001048 -0.853547 -0.000262 10.940213 25 C 0.010419 -0.036770 -0.072695 0.004015 0.015282 0.001612 26 C -0.000051 -0.000355 -0.001272 2.223687 0.000136 0.624378 27 C -0.001951 0.005843 0.002596 -2.640431 -0.000375 0.356566 28 C -0.000081 -0.000012 -0.000316 -0.506001 0.000010 -2.368145 29 C 0.000307 0.001433 0.000392 -0.119310 -0.000100 -2.272083 30 C -0.000134 0.000210 -0.000244 -0.156701 0.000011 0.415931 31 C -0.000003 0.000015 -0.000042 -0.064948 0.000000 -2.449664 32 H 0.398725 0.041136 -0.003336 -0.005793 -0.013064 0.022388 33 H -0.015991 0.008677 -0.022813 0.050009 0.013538 0.022535 34 H -0.036525 -0.006846 0.003313 0.058637 0.000040 0.001877 35 H -0.003384 0.006925 0.000412 -0.013441 0.000917 0.009656 36 H -0.050797 -0.055547 -0.001740 0.004058 0.048156 0.001179 37 H 0.016636 -0.001536 0.000611 0.000258 -0.005215 -0.002869 38 H -0.023168 0.043184 0.004330 0.002452 0.013924 -0.007494 39 H 0.100671 -0.151595 0.007820 -0.000377 0.024302 -0.001322 40 H 0.769601 -0.048553 -0.001135 -0.000369 -0.288129 -0.000026 41 H -0.084882 0.550285 -0.000162 0.000107 -0.226325 0.000035 42 H 0.005031 0.000030 0.443037 -0.002661 0.004877 -0.000383 43 H -0.000657 -0.000156 -0.000827 0.548346 0.000068 -0.034997 44 H 0.000241 -0.002383 0.026725 0.000014 -0.000122 0.000105 45 H 0.000003 -0.000002 0.000005 -0.062028 -0.000003 -0.045574 46 H -0.000273 0.001674 -0.000133 0.014857 0.000006 -0.194267 47 H 0.000001 -0.000000 0.000003 0.025911 -0.000000 0.067538 48 H 0.000014 -0.000070 0.000013 0.003143 -0.000004 0.089219 25 26 27 28 29 30 1 S -0.002664 -0.626233 0.883119 -0.215029 0.209962 -0.030470 2 F -0.000521 0.000084 -0.000238 0.000005 -0.000020 0.000000 3 F 0.000093 -0.000000 0.000000 -0.000000 0.000000 0.000000 4 O 0.004444 -0.002406 0.005256 -0.000570 0.008175 0.000292 5 N -0.188313 -0.000868 0.001013 -0.000365 0.001838 0.000393 6 N 0.001737 -0.249793 0.598993 -0.057935 0.185314 0.020529 7 N 0.316572 0.004982 -0.011730 0.000515 -0.003087 -0.000230 8 N 0.310329 -0.000025 0.000075 -0.000003 0.000029 0.000006 9 N -0.000000 0.022958 0.007179 -0.016858 0.037513 0.959455 10 C 0.107287 -0.017423 0.094226 0.012520 0.058261 0.030170 11 C -0.021307 0.076504 -0.217553 0.027991 -0.117729 -0.029186 12 C -0.197225 -0.043863 0.077453 -0.007739 0.005992 -0.007763 13 C 0.092903 -0.001905 -0.007311 0.000021 -0.004809 0.002990 14 C -0.000494 -0.072896 0.088681 -0.013700 0.045828 -0.003762 15 C -0.020530 -1.179406 -0.386916 0.011727 0.029269 0.008633 16 C -0.031925 0.006178 -0.020225 -0.000486 -0.003614 -0.001361 17 C 0.008975 0.000107 0.021110 0.000040 0.010895 0.001884 18 C 0.004688 -0.675915 0.614854 -0.213340 -0.240930 -0.469841 19 C 0.010419 -0.000051 -0.001951 -0.000081 0.000307 -0.000134 20 C -0.036770 -0.000355 0.005843 -0.000012 0.001433 0.000210 21 C -0.072695 -0.001272 0.002596 -0.000316 0.000392 -0.000244 22 C 0.004015 2.223687 -2.640431 -0.506001 -0.119310 -0.156701 23 C 0.015282 0.000136 -0.000375 0.000010 -0.000100 0.000011 24 C 0.001612 0.624378 0.356566 -2.368145 -2.272083 0.415931 25 C 5.351179 0.000935 -0.001981 0.000133 -0.000583 -0.000031 26 C 0.000935 9.043380 -1.850064 0.483803 -0.580061 -0.005888 27 C -0.001981 -1.850064 9.344659 -0.171642 -0.242796 -0.362563 28 C 0.000133 0.483803 -0.171642 11.074270 -2.641498 -0.061851 29 C -0.000583 -0.580061 -0.242796 -2.641498 11.928174 0.690846 30 C -0.000031 -0.005888 -0.362563 -0.061851 0.690846 14.958136 31 C 0.000012 -1.160040 -0.307972 1.049658 -0.679050 -11.972589 32 H -0.002097 0.020024 -0.042712 0.000689 -0.008257 -0.003884 33 H -0.005786 0.020519 -0.030280 0.006377 -0.013973 0.004010 34 H -0.012158 -0.002604 -0.011021 -0.000139 -0.002167 -0.000679 35 H -0.000292 0.006254 0.001871 0.001497 -0.010374 0.000812 36 H 0.001098 0.001751 0.000297 -0.000027 -0.000411 0.000132 37 H -0.000100 -0.002467 0.002978 -0.000112 0.002654 0.000127 38 H -0.011545 -0.001710 0.005799 -0.000199 0.000977 0.001418 39 H 0.002479 -0.000217 0.000897 -0.000079 0.000938 -0.000047 40 H 0.000039 -0.000027 0.000062 -0.000002 0.000011 0.000000 41 H -0.002183 0.000003 -0.000030 0.000000 -0.000013 0.000001 42 H 0.026972 -0.000166 0.000426 -0.000042 0.000084 -0.000012 43 H 0.000121 0.020180 -0.061950 -0.017627 -0.008226 0.002379 44 H 0.437262 0.000009 -0.000088 0.000006 -0.000053 -0.000006 45 H -0.000008 0.380608 0.012750 0.093672 -0.035469 -0.034776 46 H 0.000260 -0.024494 0.424416 -0.041474 0.177023 -0.055475 47 H 0.000001 0.006324 0.012028 0.224018 0.077858 0.028242 48 H -0.000006 0.032828 0.002988 0.057528 0.235617 -0.005386 31 32 33 34 35 36 1 S -0.020503 -0.087949 -0.081928 -0.097469 0.022851 -0.018326 2 F 0.000000 0.001927 0.000445 -0.024153 0.000146 0.001411 3 F -0.000000 0.000059 0.000006 -0.000244 0.000012 -0.000656 4 O 0.000033 0.019303 0.010950 0.003096 -0.006445 0.005715 5 N 0.000044 -0.009483 0.140238 -0.045670 -0.001923 0.009025 6 N -0.001894 -0.020563 -0.021336 -0.027821 -0.006908 0.034501 7 N 0.000015 0.010725 -0.006075 0.022025 0.001706 0.002429 8 N 0.000001 -0.000014 0.011153 0.003666 0.000015 -0.000112 9 N -0.806142 0.000001 -0.000000 0.000000 0.000004 0.000000 10 C 0.006832 -0.807006 0.095963 -0.004392 -0.042052 0.099280 11 C -0.007953 0.739469 -0.104986 0.031593 0.063977 -0.283048 12 C -0.002640 0.192936 0.042541 0.234607 0.015675 -0.119467 13 C 0.000495 -0.604187 0.023929 0.094712 -0.067584 0.205485 14 C -0.000548 -0.242979 -0.039727 0.011188 0.367438 0.495743 15 C 0.066115 0.281717 -0.063850 0.200751 -0.036358 -0.158472 16 C -0.000123 -0.004343 0.040928 0.043036 0.011853 0.064414 17 C 0.000279 -0.065998 0.088986 -0.073463 0.010529 0.065932 18 C 0.285450 0.250137 -0.048880 -0.113833 0.044981 0.016985 19 C -0.000003 0.398725 -0.015991 -0.036525 -0.003384 -0.050797 20 C 0.000015 0.041136 0.008677 -0.006846 0.006925 -0.055547 21 C -0.000042 -0.003336 -0.022813 0.003313 0.000412 -0.001740 22 C -0.064948 -0.005793 0.050009 0.058637 -0.013441 0.004058 23 C 0.000000 -0.013064 0.013538 0.000040 0.000917 0.048156 24 C -2.449664 0.022388 0.022535 0.001877 0.009656 0.001179 25 C 0.000012 -0.002097 -0.005786 -0.012158 -0.000292 0.001098 26 C -1.160040 0.020024 0.020519 -0.002604 0.006254 0.001751 27 C -0.307972 -0.042712 -0.030280 -0.011021 0.001871 0.000297 28 C 1.049658 0.000689 0.006377 -0.000139 0.001497 -0.000027 29 C -0.679050 -0.008257 -0.013973 -0.002167 -0.010374 -0.000411 30 C -11.972589 -0.003884 0.004010 -0.000679 0.000812 0.000132 31 C 24.056146 -0.000502 0.000729 -0.000012 -0.000585 0.000003 32 H -0.000502 0.753365 -0.009917 -0.011447 0.007866 -0.029017 33 H 0.000729 -0.009917 0.606124 -0.042924 -0.001361 0.005658 34 H -0.000012 -0.011447 -0.042924 0.565328 -0.000586 -0.001528 35 H -0.000585 0.007866 -0.001361 -0.000586 0.484925 -0.032991 36 H 0.000003 -0.029017 0.005658 -0.001528 -0.032991 0.592240 37 H 0.000153 -0.011638 -0.002449 0.001227 -0.025700 -0.044117 38 H 0.000120 -0.007065 -0.002510 0.005609 0.004320 -0.004079 39 H -0.000002 -0.001518 0.003071 -0.003063 -0.003470 0.002152 40 H 0.000000 -0.002807 -0.000096 -0.000325 0.000001 -0.001118 41 H 0.000000 0.001937 -0.000427 0.001124 0.000561 -0.003250 42 H -0.000003 0.001823 -0.001730 -0.018248 0.000057 -0.000367 43 H 0.001163 0.000499 0.000322 0.001252 -0.000314 0.000421 44 H 0.000001 -0.000229 -0.000317 0.000409 -0.000029 0.000056 45 H 0.053364 -0.000273 -0.001582 0.000067 0.000170 -0.000041 46 H 0.063099 -0.002327 -0.002225 -0.001011 -0.003655 -0.000576 47 H -0.144871 0.000064 0.000029 0.000002 -0.000037 -0.000001 48 H -0.129892 0.000154 -0.000204 0.000067 0.000407 0.000040 37 38 39 40 41 42 1 S 0.008334 0.001765 -0.000587 0.001040 -0.000185 0.005766 2 F -0.000688 -0.000147 0.000853 -0.014420 0.000600 -0.000032 3 F -0.000001 -0.000084 0.000862 -0.017810 -0.023116 -0.000088 4 O -0.002600 0.191680 0.020694 -0.000148 -0.000115 0.000057 5 N -0.001322 -0.037386 0.003345 -0.001066 -0.002513 -0.114595 6 N -0.012906 -0.008731 0.002534 -0.000107 -0.000054 0.000513 7 N -0.002394 0.016026 -0.015861 -0.001717 -0.000570 -0.000484 8 N 0.000020 0.005199 -0.000584 0.000223 0.000153 -0.057020 9 N -0.000001 0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 C -0.168829 0.092881 -0.056515 0.024336 0.044429 -0.019000 11 C 0.013881 -0.035566 0.041424 0.000269 0.008846 0.004801 12 C 0.020763 -0.120955 -0.004284 0.005983 0.024482 0.055099 13 C -0.035417 0.059491 -0.087470 0.049451 0.000235 -0.021679 14 C 0.427690 0.018301 0.004366 0.006131 -0.000157 -0.000590 15 C 0.155458 0.048301 0.019698 -0.008458 0.005491 -0.001644 16 C 0.003098 0.016262 0.051216 -0.273758 -0.010083 0.015622 17 C -0.027712 0.017178 0.353407 0.048588 0.003445 -0.006395 18 C -0.037899 -0.036575 0.003475 -0.000770 -0.000099 0.004136 19 C 0.016636 -0.023168 0.100671 0.769601 -0.084882 0.005031 20 C -0.001536 0.043184 -0.151595 -0.048553 0.550285 0.000030 21 C 0.000611 0.004330 0.007820 -0.001135 -0.000162 0.443037 22 C 0.000258 0.002452 -0.000377 -0.000369 0.000107 -0.002661 23 C -0.005215 0.013924 0.024302 -0.288129 -0.226325 0.004877 24 C -0.002869 -0.007494 -0.001322 -0.000026 0.000035 -0.000383 25 C -0.000100 -0.011545 0.002479 0.000039 -0.002183 0.026972 26 C -0.002467 -0.001710 -0.000217 -0.000027 0.000003 -0.000166 27 C 0.002978 0.005799 0.000897 0.000062 -0.000030 0.000426 28 C -0.000112 -0.000199 -0.000079 -0.000002 0.000000 -0.000042 29 C 0.002654 0.000977 0.000938 0.000011 -0.000013 0.000084 30 C 0.000127 0.001418 -0.000047 0.000000 0.000001 -0.000012 31 C 0.000153 0.000120 -0.000002 0.000000 0.000000 -0.000003 32 H -0.011638 -0.007065 -0.001518 -0.002807 0.001937 0.001823 33 H -0.002449 -0.002510 0.003071 -0.000096 -0.000427 -0.001730 34 H 0.001227 0.005609 -0.003063 -0.000325 0.001124 -0.018248 35 H -0.025700 0.004320 -0.003470 0.000001 0.000561 0.000057 36 H -0.044117 -0.004079 0.002152 -0.001118 -0.003250 -0.000367 37 H 0.557849 -0.001200 0.001200 0.000240 0.000189 -0.000047 38 H -0.001200 0.428987 -0.008014 -0.000014 0.000692 0.000697 39 H 0.001200 -0.008014 0.489237 0.002283 -0.018718 0.000677 40 H 0.000240 -0.000014 0.002283 0.489351 -0.002020 -0.000350 41 H 0.000189 0.000692 -0.018718 -0.002020 0.488553 -0.000322 42 H -0.000047 0.000697 0.000677 -0.000350 -0.000322 0.474560 43 H -0.000685 -0.000114 -0.000002 -0.000011 0.000001 -0.000042 44 H 0.000017 -0.000983 0.000047 0.000012 -0.000099 0.000283 45 H 0.000057 0.000084 -0.000002 0.000000 0.000000 0.000000 46 H 0.002057 -0.003349 0.000351 -0.000002 -0.000034 0.000033 47 H -0.000002 -0.000026 0.000001 0.000000 0.000000 0.000000 48 H -0.000097 0.000085 -0.000008 -0.000000 0.000001 -0.000001 43 44 45 46 47 48 1 S -0.120751 -0.000052 0.033193 0.018634 -0.001055 -0.001090 2 F -0.000026 0.000023 -0.000000 -0.000019 0.000000 0.000000 3 F -0.000000 0.000002 -0.000000 0.000000 0.000000 -0.000000 4 O -0.000277 -0.001012 0.000093 0.001435 -0.000002 -0.000073 5 N -0.001109 -0.000429 -0.000048 -0.001326 -0.000002 -0.000012 6 N -0.004501 0.000094 0.003286 0.038440 -0.000357 -0.002028 7 N 0.000130 -0.065110 0.000036 -0.000390 -0.000000 0.000003 8 N 0.000000 -0.067397 0.000000 -0.000013 -0.000000 -0.000000 9 N 0.000014 -0.000000 -0.000725 -0.001063 0.002092 0.002758 10 C -0.002640 0.019577 0.006551 0.023996 -0.000492 -0.001474 11 C -0.026274 0.001384 0.003516 -0.018832 -0.000137 0.002280 12 C -0.002748 -0.012625 -0.001859 -0.003887 0.000210 0.000254 13 C 0.004439 0.001994 0.000464 -0.007650 -0.000035 0.000112 14 C 0.005145 0.000571 -0.000733 0.001702 0.000038 0.000597 15 C 0.095400 -0.000351 -0.025262 -0.010911 0.000493 -0.002728 16 C 0.000370 -0.002562 -0.000119 -0.007224 0.000006 0.000146 17 C -0.001802 -0.003822 0.000189 0.007856 -0.000011 -0.000380 18 C -0.147983 0.000261 -0.003835 -0.034824 -0.008993 0.001692 19 C -0.000657 0.000241 0.000003 -0.000273 0.000001 0.000014 20 C -0.000156 -0.002383 -0.000002 0.001674 -0.000000 -0.000070 21 C -0.000827 0.026725 0.000005 -0.000133 0.000003 0.000013 22 C 0.548346 0.000014 -0.062028 0.014857 0.025911 0.003143 23 C 0.000068 -0.000122 -0.000003 0.000006 -0.000000 -0.000004 24 C -0.034997 0.000105 -0.045574 -0.194267 0.067538 0.089219 25 C 0.000121 0.437262 -0.000008 0.000260 0.000001 -0.000006 26 C 0.020180 0.000009 0.380608 -0.024494 0.006324 0.032828 27 C -0.061950 -0.000088 0.012750 0.424416 0.012028 0.002988 28 C -0.017627 0.000006 0.093672 -0.041474 0.224018 0.057528 29 C -0.008226 -0.000053 -0.035469 0.177023 0.077858 0.235617 30 C 0.002379 -0.000006 -0.034776 -0.055475 0.028242 -0.005386 31 C 0.001163 0.000001 0.053364 0.063099 -0.144871 -0.129892 32 H 0.000499 -0.000229 -0.000273 -0.002327 0.000064 0.000154 33 H 0.000322 -0.000317 -0.001582 -0.002225 0.000029 -0.000204 34 H 0.001252 0.000409 0.000067 -0.001011 0.000002 0.000067 35 H -0.000314 -0.000029 0.000170 -0.003655 -0.000037 0.000407 36 H 0.000421 0.000056 -0.000041 -0.000576 -0.000001 0.000040 37 H -0.000685 0.000017 0.000057 0.002057 -0.000002 -0.000097 38 H -0.000114 -0.000983 0.000084 -0.003349 -0.000026 0.000085 39 H -0.000002 0.000047 -0.000002 0.000351 0.000001 -0.000008 40 H -0.000011 0.000012 0.000000 -0.000002 0.000000 -0.000000 41 H 0.000001 -0.000099 0.000000 -0.000034 0.000000 0.000001 42 H -0.000042 0.000283 0.000000 0.000033 0.000000 -0.000001 43 H 0.430965 0.000003 -0.022807 0.000894 0.004484 -0.000292 44 H 0.000003 0.465423 -0.000002 0.000018 0.000000 -0.000000 45 H -0.022807 -0.000002 0.579590 -0.006436 -0.034572 0.003723 46 H 0.000894 0.000018 -0.006436 0.529747 0.003631 -0.031060 47 H 0.004484 0.000000 -0.034572 0.003631 0.503580 -0.004007 48 H -0.000292 -0.000000 0.003723 -0.031060 -0.004007 0.504105 Mulliken charges: 1 1 S -0.149781 2 F -0.119053 3 F -0.179708 4 O -0.184807 5 N 0.190681 6 N 0.327806 7 N -0.168940 8 N -0.209923 9 N -0.243958 10 C 1.028204 11 C 0.018566 12 C -1.150884 13 C 0.793049 14 C -0.886079 15 C 0.219184 16 C -1.292185 17 C 0.034048 18 C -0.115283 19 C 0.281613 20 C -0.176241 21 C -0.011672 22 C -0.160847 23 C -0.798916 24 C 1.035553 25 C -0.089630 26 C -0.475486 27 C -0.196307 28 C -0.709211 29 C -0.724777 30 C 2.076272 31 C -1.833749 32 H 0.253459 33 H 0.324630 34 H 0.254701 35 H 0.191652 36 H 0.147525 37 H 0.172505 38 H 0.331156 39 H 0.215734 40 H 0.265617 41 H 0.244186 42 H 0.201321 43 H 0.340223 44 H 0.203134 45 H 0.104733 46 H 0.142802 47 H 0.238045 48 H 0.241039 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.149781 2 F -0.119053 3 F -0.179708 4 O 0.146348 5 N 0.190681 6 N 0.327806 7 N -0.168940 8 N -0.209923 9 N -0.243958 10 C 1.028204 11 C 0.272025 12 C -0.571554 13 C 0.793049 14 C -0.374396 15 C 0.219184 16 C -1.292185 17 C 0.249782 18 C -0.115283 19 C 0.547230 20 C 0.067945 21 C 0.189649 22 C 0.179376 23 C -0.798916 24 C 1.035553 25 C 0.113504 26 C -0.370753 27 C -0.053505 28 C -0.471166 29 C -0.483738 30 C 2.076272 31 C -1.833749 Electronic spatial extent (au): = 17705.0569 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2769 Y= -3.6511 Z= 5.5112 Tot= 8.4587 Quadrupole moment (field-independent basis, Debye-Ang): XX= -268.9531 YY= -196.7406 ZZ= -170.8260 XY= -4.6733 XZ= 27.2678 YZ= -5.8825 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.7799 YY= 15.4326 ZZ= 41.3472 XY= -4.6733 XZ= 27.2678 YZ= -5.8825 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -647.5687 YYY= 2.1828 ZZZ= -36.3481 XYY= 18.2709 XXY= -132.0496 XXZ= 242.8378 XZZ= -21.9752 YZZ= 13.9396 YYZ= -41.0068 XYZ= 35.5221 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27980.0956 YYYY= -3214.7390 ZZZZ= -2000.0732 XXXY= -725.3645 XXXZ= 1736.9170 YYYX= 409.7426 YYYZ= -47.8444 ZZZX= 63.8330 ZZZY= 98.8530 XXYY= -4136.9463 XXZZ= -3558.4843 YYZZ= -871.9705 XXYZ= 65.7863 YYXZ= 80.9406 ZZXY= -45.0125 N-N= 3.072865330825D+03 E-N=-1.035358774432D+04 KE= 1.789683044096D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RB3LYP\6-311++G(d,p)\C22H17F2N 5O1S1\JACOL\23-Jun-2023\0\\# b3lyp/6-311++g(d,p) nosymm opt freq scrf( cpcm, solvent=n-octanol)\\gaussian input\\0,1\S,0.7505807423,-1.737929 5977,2.531001149\F,-3.5788844153,-1.1670011047,1.7380381089\F,-7.06126 43493,-1.1796625312,-1.4065254886\O,-0.9214546453,0.3218174154,-1.2988 343331\N,-2.1429413026,2.0721088725,0.7446919637\N,1.5611891021,-1.010 6447985,0.2049235049\N,-1.8317979471,2.8162123993,-0.3517030823\N,-3.4 587028487,3.824112037,0.8399193394\N,8.7243595458,0.8860588628,-1.6206 968226\C,-1.5889129704,-0.1964377176,-0.1594053535\C,-0.8877958103,-1. 5538818691,0.2129355719\C,-1.4504256892,0.8153066577,1.0117350099\C,-3 .075218991,-0.4605932291,-0.4828560465\C,-0.8099975518,-2.5042684539,- 0.9952136021\C,0.4833923269,-1.3781781485,0.826122983\C,-3.9921078131, -0.9299721437,0.4587577016\C,-3.5779583238,-0.2462909801,-1.7708544418 \C,2.666931327,-0.9718116579,1.0348137184\C,-5.3267248171,-1.179527313 1,0.1850376399\C,-4.9109856842,-0.4810523719,-2.1000429011\C,-3.114568 0663,2.6922469769,1.4387716498\C,2.4134296262,-1.3369458621,2.33369886 54\C,-5.7588441408,-0.9441979575,-1.1093312645\C,3.9720581055,-0.56953 69749,0.4798441696\C,-2.6502001018,3.8520165724,-0.2508168474\C,5.1084 079574,-0.4336425776,1.2958443223\C,4.1009131417,-0.3128765863,-0.8951 099209\C,6.3312662616,-0.0608303774,0.7614535859\C,5.3200771771,0.0611 739492,-1.4411409604\C,6.4468191035,0.1894526646,-0.6155947489\C,7.704 9330441,0.5744103539,-1.1711302477\H,-1.5145296472,-2.0213373078,0.974 2459381\H,-0.3929752553,1.0361424161,1.1589127215\H,-1.8589304741,0.41 21041025,1.9355880361\H,-0.175028804,-2.0866983893,-1.7753906531\H,-1. 8035792832,-2.6851215079,-1.4089952651\H,-0.3916563596,-3.4630802814,- 0.6821385313\H,-1.0955021118,1.2795337012,-1.3450472073\H,-2.897949332 2,0.106496396,-2.5338925461\H,-5.9960526274,-1.5416944664,0.9537919149 \H,-5.2826991686,-0.3107911055,-3.1020870864\H,-3.5278122642,2.2965472 173,2.3535027378\H,3.0934916317,-1.4034639203,3.1676208685\H,-2.658133 9312,4.6453039051,-0.9825602401\H,5.0432819496,-0.6154738147,2.3610579 719\H,3.2327112429,-0.41151023,-1.5322834995\H,7.1972628292,0.04006866 16,1.4034587697\H,5.4041306124,0.2541561148,-2.5033391521\\Version=ES6 4L-G16RevA.03\HF=-1795.8234495\RMSD=5.039e-09\RMSF=8.432e-07\Dipole=-2 .0761019,-1.4364409,2.1682748\Quadrupole=-42.2144315,11.4737912,30.740 6403,-3.4744513,20.2729181,-4.3734654\PG=C01 [X(C22H17F2N5O1S1)]\\@ IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Job cpu time: 1 days 22 hours 45 minutes 42.9 seconds. Elapsed time: 0 days 11 hours 42 minutes 8.6 seconds. File lengths (MBytes): RWF= 558 Int= 0 D2E= 0 Chk= 52 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 23 11:16:47 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311++G(d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=4,6=6,7=1111,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-12418.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.7505807423,-1.7379295977,2.531001149 F,0,-3.5788844153,-1.1670011047,1.7380381089 F,0,-7.0612643493,-1.1796625312,-1.4065254886 O,0,-0.9214546453,0.3218174154,-1.2988343331 N,0,-2.1429413026,2.0721088725,0.7446919637 N,0,1.5611891021,-1.0106447985,0.2049235049 N,0,-1.8317979471,2.8162123993,-0.3517030823 N,0,-3.4587028487,3.824112037,0.8399193394 N,0,8.7243595458,0.8860588628,-1.6206968226 C,0,-1.5889129704,-0.1964377176,-0.1594053535 C,0,-0.8877958103,-1.5538818691,0.2129355719 C,0,-1.4504256892,0.8153066577,1.0117350099 C,0,-3.075218991,-0.4605932291,-0.4828560465 C,0,-0.8099975518,-2.5042684539,-0.9952136021 C,0,0.4833923269,-1.3781781485,0.826122983 C,0,-3.9921078131,-0.9299721437,0.4587577016 C,0,-3.5779583238,-0.2462909801,-1.7708544418 C,0,2.666931327,-0.9718116579,1.0348137184 C,0,-5.3267248171,-1.1795273131,0.1850376399 C,0,-4.9109856842,-0.4810523719,-2.1000429011 C,0,-3.1145680663,2.6922469769,1.4387716498 C,0,2.4134296262,-1.3369458621,2.3336988654 C,0,-5.7588441408,-0.9441979575,-1.1093312645 C,0,3.9720581055,-0.5695369749,0.4798441696 C,0,-2.6502001018,3.8520165724,-0.2508168474 C,0,5.1084079574,-0.4336425776,1.2958443223 C,0,4.1009131417,-0.3128765863,-0.8951099209 C,0,6.3312662616,-0.0608303774,0.7614535859 C,0,5.3200771771,0.0611739492,-1.4411409604 C,0,6.4468191035,0.1894526646,-0.6155947489 C,0,7.7049330441,0.5744103539,-1.1711302477 H,0,-1.5145296472,-2.0213373078,0.9742459381 H,0,-0.3929752553,1.0361424161,1.1589127215 H,0,-1.8589304741,0.4121041025,1.9355880361 H,0,-0.175028804,-2.0866983893,-1.7753906531 H,0,-1.8035792832,-2.6851215079,-1.4089952651 H,0,-0.3916563596,-3.4630802814,-0.6821385313 H,0,-1.0955021118,1.2795337012,-1.3450472073 H,0,-2.8979493322,0.106496396,-2.5338925461 H,0,-5.9960526274,-1.5416944664,0.9537919149 H,0,-5.2826991686,-0.3107911055,-3.1020870864 H,0,-3.5278122642,2.2965472173,2.3535027378 H,0,3.0934916317,-1.4034639203,3.1676208685 H,0,-2.6581339312,4.6453039051,-0.9825602401 H,0,5.0432819496,-0.6154738147,2.3610579719 H,0,3.2327112429,-0.41151023,-1.5322834995 H,0,7.1972628292,0.0400686616,1.4034587697 H,0,5.4041306124,0.2541561148,-2.5033391521 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7628 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.7219 calculate D2E/DX2 analytically ! ! R3 R(2,16) 1.3651 calculate D2E/DX2 analytically ! ! R4 R(3,23) 1.3565 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.4186 calculate D2E/DX2 analytically ! ! R6 R(4,38) 0.9745 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3611 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4596 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.3455 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.2972 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.3831 calculate D2E/DX2 analytically ! ! R12 R(7,25) 1.324 calculate D2E/DX2 analytically ! ! R13 R(8,21) 1.326 calculate D2E/DX2 analytically ! ! R14 R(8,25) 1.358 calculate D2E/DX2 analytically ! ! R15 R(9,31) 1.1569 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.5725 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) 1.5391 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.5123 calculate D2E/DX2 analytically ! ! R21 R(11,32) 1.0913 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) 1.3956 calculate D2E/DX2 analytically ! ! R25 R(13,17) 1.3991 calculate D2E/DX2 analytically ! ! R26 R(14,35) 1.0891 calculate D2E/DX2 analytically ! ! R27 R(14,36) 1.0914 calculate D2E/DX2 analytically ! ! R28 R(14,37) 1.0919 calculate D2E/DX2 analytically ! ! R29 R(16,19) 1.3851 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.393 calculate D2E/DX2 analytically ! ! R31 R(17,39) 1.0812 calculate D2E/DX2 analytically ! ! R32 R(18,22) 1.3728 calculate D2E/DX2 analytically ! ! R33 R(18,24) 1.4742 calculate D2E/DX2 analytically ! ! R34 R(19,23) 1.3847 calculate D2E/DX2 analytically ! ! R35 R(19,40) 1.0817 calculate D2E/DX2 analytically ! ! R36 R(20,23) 1.3838 calculate D2E/DX2 analytically ! ! R37 R(20,41) 1.0822 calculate D2E/DX2 analytically ! ! R38 R(21,42) 1.0789 calculate D2E/DX2 analytically ! ! R39 R(22,43) 1.0781 calculate D2E/DX2 analytically ! ! R40 R(24,26) 1.4056 calculate D2E/DX2 analytically ! ! R41 R(24,27) 1.4046 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) 1.0826 calculate D2E/DX2 analytically ! ! R45 R(27,29) 1.3872 calculate D2E/DX2 analytically ! ! R46 R(27,46) 1.0814 calculate D2E/DX2 analytically ! ! R47 R(28,30) 1.4044 calculate D2E/DX2 analytically ! ! R48 R(28,47) 1.0827 calculate D2E/DX2 analytically ! ! R49 R(29,30) 1.4027 calculate D2E/DX2 analytically ! ! R50 R(29,48) 1.0829 calculate D2E/DX2 analytically ! ! R51 R(30,31) 1.4282 calculate D2E/DX2 analytically ! ! A1 A(15,1,22) 89.3141 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 108.2459 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 120.6406 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.1861 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 130.1731 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 112.6367 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 103.0041 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 103.0484 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 107.2036 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 109.0007 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.316 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 110.1129 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.338 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 110.8009 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 111.6972 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 113.5761 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 106.194 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 110.1322 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 108.188 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 106.7158 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 112.3633 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 108.0875 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.2422 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.668 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 111.4295 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 108.9484 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 123.2774 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 120.8359 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 115.8844 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 110.7942 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.7266 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 109.6642 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 108.8265 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.5827 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.1785 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.2688 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 120.3889 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 126.3068 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 119.4602 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 116.4614 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 124.0784 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 122.3833 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 118.2705 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 119.3442 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.3691 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 119.3128 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.3163 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.052 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 121.0708 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.8772 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.2648 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.3973 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 120.3378 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.3572 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 123.0177 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 126.6244 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.4066 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.409 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 129.1803 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.3537 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.3094 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 122.3369 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.5731 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 119.9728 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 118.454 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 114.403 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.8658 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.7309 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 121.0383 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.4217 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 118.5395 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 121.0099 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 119.1065 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 119.8835 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 119.9162 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.1501 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.9336 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 119.9308 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.1572 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.912 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 119.6502 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 120.1283 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 120.2214 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 179.9735 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 180.0108 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.5887 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) 178.5552 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.2507 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) -179.5835 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -158.9362 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -39.7706 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 82.0988 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) 179.9704 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) -0.1792 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -57.7398 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 62.1599 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) 179.4848 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 122.4452 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -117.6552 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) -0.3302 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) -0.0291 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) -179.7304 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) 179.8024 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) 0.1011 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.7549 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) -178.5781 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) 0.5663 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) -179.8853 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) 0.3358 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) -179.8526 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 0.2186 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) 179.9065 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.3548 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) 179.8376 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -52.6864 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 72.6099 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -170.4205 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -171.1335 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -45.8372 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 71.1324 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 66.9076 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -167.7962 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -50.8266 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 65.5319 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -54.03 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -174.0836 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -177.1309 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 63.3071 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -56.7464 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -56.0433 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -175.6053 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 64.3411 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -177.7826 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 2.7934 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 64.5606 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -114.8634 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -56.9836 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 123.5924 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 64.6514 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -56.1973 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -175.5014 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -62.5298 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) 176.6215 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 57.3174 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -178.8184 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 60.3329 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -58.9712 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 110.0009 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -72.3174 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -123.8709 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 53.8108 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -6.6639 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 171.0178 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) 0.4039 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) -179.6299 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) 179.8542 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.1797 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) 179.6357 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 0.1582 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.1709 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.3066 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) -179.9511 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) 0.0801 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.0818 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.887 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) -0.069 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) -179.934 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.4031 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.4619 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) -0.1069 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) 179.1508 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) -179.6181 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) -0.3605 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) 176.0046 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) -4.0349 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) -4.506 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) 175.4545 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) -179.9917 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) 0.0339 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) -0.0232 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) -179.9976 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.9865 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.0394 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.147 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.8271 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) 179.6995 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) -0.5557 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) -0.2615 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) 179.4832 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) -179.7099 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) 0.2093 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) 0.2518 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) -179.8289 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) 0.1028 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) 179.9666 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) -179.6467 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) 0.2172 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) -0.0836 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) 179.9007 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) 179.9978 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) -0.018 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) 0.0711 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) 179.9792 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) -179.793 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) 0.115 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) -0.0807 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) -179.9886 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) 179.935 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) 0.0271 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 0.750581 -1.737930 2.531001 2 9 0 -3.578884 -1.167001 1.738038 3 9 0 -7.061264 -1.179663 -1.406525 4 8 0 -0.921455 0.321817 -1.298834 5 7 0 -2.142941 2.072109 0.744692 6 7 0 1.561189 -1.010645 0.204924 7 7 0 -1.831798 2.816212 -0.351703 8 7 0 -3.458703 3.824112 0.839919 9 7 0 8.724360 0.886059 -1.620697 10 6 0 -1.588913 -0.196438 -0.159405 11 6 0 -0.887796 -1.553882 0.212936 12 6 0 -1.450426 0.815307 1.011735 13 6 0 -3.075219 -0.460593 -0.482856 14 6 0 -0.809998 -2.504268 -0.995214 15 6 0 0.483392 -1.378178 0.826123 16 6 0 -3.992108 -0.929972 0.458758 17 6 0 -3.577958 -0.246291 -1.770854 18 6 0 2.666931 -0.971812 1.034814 19 6 0 -5.326725 -1.179527 0.185038 20 6 0 -4.910986 -0.481052 -2.100043 21 6 0 -3.114568 2.692247 1.438772 22 6 0 2.413430 -1.336946 2.333699 23 6 0 -5.758844 -0.944198 -1.109331 24 6 0 3.972058 -0.569537 0.479844 25 6 0 -2.650200 3.852017 -0.250817 26 6 0 5.108408 -0.433643 1.295844 27 6 0 4.100913 -0.312877 -0.895110 28 6 0 6.331266 -0.060830 0.761454 29 6 0 5.320077 0.061174 -1.441141 30 6 0 6.446819 0.189453 -0.615595 31 6 0 7.704933 0.574410 -1.171130 32 1 0 -1.514530 -2.021337 0.974246 33 1 0 -0.392975 1.036142 1.158913 34 1 0 -1.858930 0.412104 1.935588 35 1 0 -0.175029 -2.086698 -1.775391 36 1 0 -1.803579 -2.685122 -1.408995 37 1 0 -0.391656 -3.463080 -0.682139 38 1 0 -1.095502 1.279534 -1.345047 39 1 0 -2.897949 0.106496 -2.533893 40 1 0 -5.996053 -1.541694 0.953792 41 1 0 -5.282699 -0.310791 -3.102087 42 1 0 -3.527812 2.296547 2.353503 43 1 0 3.093492 -1.403464 3.167621 44 1 0 -2.658134 4.645304 -0.982560 45 1 0 5.043282 -0.615474 2.361058 46 1 0 3.232711 -0.411510 -1.532283 47 1 0 7.197263 0.040069 1.403459 48 1 0 5.404131 0.254156 -2.503339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438358 0.000000 3 F 8.765883 4.692058 0.000000 4 O 4.658959 4.301291 6.321653 0.000000 5 N 5.106835 3.679742 6.276277 2.954920 0.000000 6 N 2.568398 5.366120 8.773371 3.193785 4.849258 7 N 5.976527 4.825486 6.665357 2.819182 1.361096 8 N 7.177335 5.072699 6.562219 4.824724 2.193128 9 N 9.364991 12.917661 15.921652 9.667662 11.184811 10 C 3.884291 2.915865 5.698129 1.418586 2.504125 11 C 2.844570 3.117302 6.393310 2.409321 3.873753 12 C 3.697515 2.997899 6.427239 2.421172 1.459603 13 C 5.035044 2.384337 4.154369 2.432424 2.964894 14 C 3.931523 4.114084 6.403288 2.844533 5.074174 15 C 1.762788 4.168726 7.870576 3.062519 4.336904 16 C 5.238328 1.365099 3.600187 3.753001 3.537466 17 C 6.282292 3.627676 3.624547 2.757274 3.709747 18 C 2.549100 6.288310 10.032005 4.471678 5.699517 19 C 6.538272 2.338143 2.354082 4.884907 4.585066 20 C 7.421566 4.120180 2.364893 4.147637 4.719451 21 C 5.979867 3.898583 6.218023 4.233576 1.345502 22 C 1.721854 6.024244 10.187436 5.202715 5.908224 23 C 7.500309 3.592962 1.356490 5.003903 5.060658 24 C 3.993783 7.678330 11.210033 5.282488 6.666457 25 C 7.109945 5.478005 6.790504 4.068072 2.101528 26 C 4.713537 8.729399 12.488406 6.607747 7.691854 27 C 4.999374 8.163473 11.207456 5.078386 6.882065 28 C 6.089993 10.019402 13.612927 7.549382 8.738530 29 C 6.316248 9.529277 12.443412 6.248592 8.032333 30 C 6.786973 10.387217 13.600308 7.401067 8.898245 31 C 8.210707 11.782203 14.871878 8.631030 10.143673 32 H 2.763066 2.361108 6.094486 3.317982 4.147758 33 H 3.299367 3.916535 7.480464 2.613441 2.075376 34 H 3.433178 2.343254 6.384961 3.368754 2.062647 35 H 4.418530 4.977575 6.955503 2.566166 5.245872 36 H 4.790039 3.919211 5.468973 3.135596 5.233047 37 H 3.821664 4.613855 7.086777 3.871234 5.978391 38 H 5.247557 4.653830 6.453042 0.974499 2.468261 39 H 6.508980 4.509419 4.500928 2.340569 3.896509 40 H 6.931317 2.568684 2.614735 5.856496 5.286754 41 H 8.376686 5.202201 2.606369 4.761551 5.507631 42 H 5.883295 3.518177 6.221505 4.902267 2.134599 43 H 2.450792 6.827900 11.139658 6.248649 6.735757 44 H 8.044260 6.483234 7.314201 4.669970 3.141680 45 H 4.440278 8.662222 12.689879 7.060553 7.840762 46 H 4.942736 7.593656 10.323362 4.224851 6.344338 47 H 6.781765 10.848701 14.583873 8.561270 9.581366 48 H 7.139224 10.035115 12.595432 6.439599 8.415043 6 7 8 9 10 6 N 0.000000 7 N 5.144612 0.000000 8 N 6.998386 2.254472 0.000000 9 N 7.631604 10.805938 12.771601 0.000000 10 C 3.273960 3.028536 4.545282 10.472381 0.000000 11 C 2.508525 4.506404 5.993788 10.085090 1.572532 12 C 3.613152 2.451129 3.621548 10.510041 1.553826 13 C 4.719309 3.507243 4.500610 11.930558 1.543860 14 C 3.048568 5.455795 7.101532 10.138516 2.575144 15 C 1.297157 4.933588 6.527184 8.889726 2.581129 16 C 5.559680 4.399737 4.799075 13.012711 2.587575 17 C 5.558666 3.800262 4.837204 12.355233 2.560382 18 C 1.383073 6.042360 7.782176 6.869924 4.487714 19 C 6.890013 5.335592 5.380965 14.316434 3.880250 20 C 6.890746 4.838393 5.411741 13.712090 3.857881 21 C 6.090689 2.206052 1.325961 12.360537 3.636797 22 C 2.316133 6.517827 7.959261 7.772183 4.851296 23 C 7.437376 5.489661 5.641543 14.607345 4.341639 24 C 2.466262 6.770489 8.640024 5.395869 5.610013 25 C 6.448951 1.323953 1.357999 11.834445 4.186248 26 C 3.755769 7.838522 9.577668 4.829382 6.857706 27 C 2.854322 6.729305 8.790495 4.831167 5.738374 28 C 4.895458 8.726518 10.532921 3.506870 7.974686 29 C 4.241175 7.741216 9.819874 3.507394 7.031597 30 C 5.097339 8.689362 10.651227 2.585088 8.057916 31 C 6.492420 9.830889 11.799646 1.156921 9.380478 32 H 3.327672 5.026001 6.161747 10.955434 2.149641 33 H 2.986334 2.742411 4.156106 9.532814 2.165060 34 H 4.088598 3.318460 3.924482 11.174875 2.198233 35 H 2.844994 5.367523 7.249830 9.384047 2.860693 36 H 4.090266 5.602083 7.082879 11.119157 2.793046 37 H 3.258055 6.450792 8.051497 10.143848 3.518185 38 H 3.834754 1.972371 4.102886 9.831607 1.956449 39 H 5.350984 3.638845 5.051506 11.684165 2.728284 40 H 7.612800 6.167389 5.936581 15.139766 4.740443 41 H 7.633146 5.408464 5.996983 14.135935 4.724035 42 H 6.438311 3.234912 2.151549 12.957602 4.035965 43 H 3.358546 7.379010 8.699253 7.737995 5.869491 44 H 7.155596 2.103898 2.153299 12.004178 5.026259 45 H 4.114614 8.148759 9.711206 5.626660 7.107344 46 H 2.484117 6.120557 8.266974 5.643554 5.017879 47 H 5.857116 9.607888 11.321933 3.491882 8.927226 48 H 4.868532 7.971972 10.122835 3.493176 7.389162 11 12 13 14 15 11 C 0.000000 12 C 2.562750 0.000000 13 C 2.542484 2.549838 0.000000 14 C 1.539127 3.931612 3.093598 0.000000 15 C 1.512292 2.930099 3.901167 2.501640 0.000000 16 C 3.175916 3.132400 1.395578 3.836439 4.512865 17 C 3.589177 3.660080 1.399147 3.655364 4.951770 18 C 3.694641 4.488536 5.961288 4.307954 2.230813 19 C 4.454774 4.437171 2.456059 4.852706 5.848753 20 C 4.763076 4.831064 2.446580 4.704482 6.202144 21 C 4.948818 2.544530 3.692506 6.183777 5.467085 22 C 3.929731 4.616184 6.231070 4.778575 2.449394 23 C 5.084016 5.114416 2.797890 5.190176 6.549797 24 C 4.965718 5.621746 7.113563 5.365355 3.597860 25 C 5.704811 3.500729 4.339710 6.659041 6.191457 26 C 6.195328 6.682731 8.374739 6.675624 4.743791 27 C 5.258809 5.977141 7.189482 5.378593 4.145355 28 C 7.392221 7.834857 9.496846 7.749446 5.994766 29 C 6.624354 7.240513 8.465905 6.660192 5.532246 30 C 7.584343 8.087421 9.545124 7.749944 6.332336 31 C 8.959925 9.415069 10.851573 9.056117 7.742885 32 H 1.091285 2.837616 2.644772 2.146709 2.104112 33 H 2.801419 1.090244 3.482823 4.165174 2.589925 34 H 2.788500 1.087636 2.844263 4.265570 3.150000 35 H 2.178387 4.220941 3.567347 1.089140 2.775499 36 H 2.179225 4.270556 2.724578 1.091388 3.454576 37 H 2.166183 4.721736 4.031892 1.091946 2.717973 38 H 3.240169 2.428147 2.773210 3.810650 3.777608 39 H 3.787168 3.894767 2.135361 3.680104 4.992738 40 H 5.161715 5.120697 3.429870 5.623196 6.482765 41 H 5.643565 5.733930 3.428670 5.408819 7.058184 42 H 5.135905 2.882698 3.981406 6.453545 5.650333 43 H 4.960186 5.497088 7.229660 5.811901 3.506547 44 H 6.556921 4.483821 5.147218 7.384589 7.030139 45 H 6.377517 6.784987 8.603598 7.006639 4.871379 46 H 4.618374 5.468901 6.394818 4.583839 3.749038 47 H 8.326235 8.691200 10.456229 8.737477 6.886276 48 H 7.087700 7.723702 8.746004 6.964104 6.161453 16 17 18 19 20 16 C 0.000000 17 C 2.368567 0.000000 18 C 6.684040 6.884533 0.000000 19 C 1.385064 2.784713 8.041381 0.000000 20 C 2.755599 1.392997 8.215412 2.425345 0.000000 21 C 3.853696 4.376235 6.856693 4.632075 5.081354 22 C 6.686699 7.343951 1.372840 8.034396 8.604515 23 C 2.362300 2.383474 8.694355 1.384737 1.383791 24 C 7.972346 7.884978 1.474168 9.323431 9.250520 25 C 5.017133 4.468487 7.293425 5.715784 5.225541 26 C 9.152401 9.213724 2.513677 10.520562 10.579345 27 C 8.228654 7.728935 2.493011 9.528807 9.093650 28 C 10.364318 10.229355 3.785758 11.725719 11.608315 29 C 9.555563 8.909449 3.773141 10.841503 10.266587 30 C 10.553603 10.100528 4.284849 11.879876 11.474009 31 C 11.905481 11.328586 5.713007 13.218911 12.694026 32 H 2.755939 3.865760 4.311588 3.983005 4.833181 33 H 4.160478 4.513567 3.662009 5.495408 5.773655 34 H 2.921069 4.138388 4.817680 4.198013 5.138004 35 H 4.571600 3.868727 4.149332 5.586252 5.011266 36 H 3.370268 3.037640 5.375230 4.149736 3.871878 37 H 4.547695 4.656775 4.302244 5.506497 5.597078 38 H 4.065213 2.944833 4.988807 5.127513 4.269379 39 H 3.350732 1.081248 6.698232 3.865927 2.141437 40 H 2.152918 3.866387 8.682086 1.081734 3.410020 41 H 3.837789 2.163904 8.985962 3.400269 1.082244 42 H 3.770419 4.845499 7.127128 4.474530 5.427918 43 H 7.600517 8.380682 2.217463 8.935659 9.626566 44 H 5.911056 5.039364 7.998631 6.512551 5.709959 45 H 9.238827 9.567381 2.744621 10.610856 10.909030 46 H 7.512061 6.816849 2.687756 8.763731 8.163761 47 H 11.271001 11.236710 4.656576 12.642082 12.615696 48 H 9.922977 9.025791 4.638295 11.155002 10.349145 21 22 23 24 25 21 C 0.000000 22 C 6.898844 0.000000 23 C 5.168051 8.876642 0.000000 24 C 7.859965 2.540672 9.866930 0.000000 25 C 2.101288 7.697103 5.779653 7.996143 0.000000 26 C 8.798236 3.025889 11.141935 1.405566 8.997502 27 C 8.157263 3.784379 9.882271 1.404627 7.958579 28 C 9.862149 4.410201 12.265845 2.429804 9.848949 29 C 9.292991 4.965154 11.129392 2.430048 8.905767 30 C 10.094777 5.224601 12.268136 2.810782 9.813419 31 C 11.329538 6.628508 13.549291 4.238949 10.900388 32 H 4.999378 4.212525 4.849302 5.696912 6.106293 33 H 3.198136 3.858443 6.152985 4.700304 3.874474 34 H 2.650001 4.633652 5.130343 6.089601 4.152044 35 H 6.466069 4.913946 5.738287 4.958447 6.612045 36 H 6.224513 5.797284 4.331828 6.434392 6.692706 37 H 7.056951 4.635108 5.944238 5.363283 7.667966 38 H 3.717800 5.717669 5.171780 5.694687 3.198764 39 H 4.745007 7.347634 3.364231 7.532372 4.393488 40 H 5.144358 8.524404 2.160960 10.026612 6.460490 41 H 5.859900 9.477930 2.144527 9.927120 5.691112 42 H 1.078926 6.964267 5.241293 8.244579 3.157874 43 H 7.635691 1.078116 9.842108 2.948128 8.502693 44 H 3.144139 8.515025 6.393200 8.561112 1.079266 45 H 8.851110 2.727159 11.350665 2.165317 9.272002 46 H 7.664753 4.058753 9.017245 2.149480 7.377565 47 H 10.647495 5.064245 13.234183 3.409784 10.688316 48 H 9.698080 5.905323 11.313325 3.410086 9.104433 26 27 28 29 30 26 C 0.000000 27 C 2.414521 0.000000 28 C 1.385621 2.789660 0.000000 29 C 2.789397 1.387236 2.426687 0.000000 30 C 2.415200 2.415313 1.404370 1.402686 0.000000 31 C 3.720763 3.721885 2.454663 2.454354 1.428168 32 H 6.818174 6.160075 8.089832 7.542069 8.414170 33 H 5.695984 5.121903 6.824716 6.352150 7.116779 34 H 7.047579 6.637634 8.287435 7.941259 8.691581 35 H 6.330859 4.712220 7.271286 5.909422 7.097525 36 H 7.756345 6.383937 8.818926 7.634766 8.772784 37 H 6.583359 5.491113 7.671828 6.754284 7.753075 38 H 6.956851 5.453526 7.835229 6.530949 7.655520 39 H 8.891591 7.200386 9.801312 8.290484 9.539992 40 H 11.164848 10.338141 12.417437 11.677315 12.660367 41 H 11.284148 9.639654 12.242288 10.738527 12.000604 42 H 9.119039 8.692527 10.261251 9.883388 10.618317 43 H 2.916160 4.325513 4.251528 5.323864 5.300463 44 H 9.555417 8.383073 10.295562 9.212839 10.143443 45 H 1.082582 3.403271 2.127268 3.871845 3.387962 46 H 3.393676 1.081431 3.871079 2.142156 3.395875 47 H 2.144597 3.872386 1.082729 3.408228 2.159180 48 H 3.872249 2.146230 3.408470 1.082854 2.157537 31 32 33 34 35 31 C 0.000000 32 H 9.815245 0.000000 33 H 8.439100 3.261927 0.000000 34 H 10.057113 2.639020 1.772477 0.000000 35 H 8.339090 3.059254 4.290661 4.780262 0.000000 36 H 10.054498 2.490783 4.736218 4.558740 1.773283 37 H 9.060640 2.466389 4.861325 4.901269 1.771032 38 H 8.830351 4.055916 2.612010 3.478193 3.516246 39 H 10.700335 4.329961 4.558064 4.598827 3.577670 40 H 14.025341 4.507164 6.171045 4.679426 6.452115 41 H 13.160196 5.808749 6.624179 6.133754 5.567968 42 H 11.898040 4.959817 3.583695 2.551655 6.892152 43 H 6.633411 5.140673 4.705533 5.416704 5.965182 44 H 11.135569 7.041380 4.768951 5.203297 7.219020 45 H 4.580018 6.848693 5.807399 6.991243 6.819492 46 H 4.593826 5.604510 4.741713 6.215246 3.805003 47 H 2.678014 8.962642 7.659222 9.079439 8.305354 48 H 2.677879 8.070894 6.901451 8.513582 6.093975 36 37 38 39 40 36 H 0.000000 37 H 1.768351 0.000000 38 H 4.027897 4.840169 0.000000 39 H 3.202526 4.738394 2.457272 0.000000 40 H 4.946415 6.146320 6.104047 4.947597 0.000000 41 H 4.539634 6.302014 4.811335 2.486766 4.298157 42 H 6.476604 7.226611 4.541995 5.392558 4.773206 43 H 6.824175 5.586495 6.716422 8.407413 9.356279 44 H 7.392378 8.424551 3.728488 4.802595 7.291784 45 H 8.085558 6.848975 7.416936 9.356545 11.167148 46 H 5.527091 4.813613 4.650604 6.233502 9.624343 47 H 9.815891 8.614724 8.823860 10.836072 13.295403 48 H 7.860536 7.122202 6.681187 8.303449 12.047448 41 42 43 44 45 41 H 0.000000 42 H 6.296134 0.000000 43 H 10.519684 7.628534 0.000000 44 H 5.995299 4.171608 9.321630 0.000000 45 H 11.686089 9.052269 2.252366 9.907945 0.000000 46 H 8.659483 8.254550 4.805461 7.783034 4.298590 47 H 13.272999 11.000978 4.694357 11.136881 2.446705 48 H 10.718488 10.370144 6.344016 9.305647 4.954677 46 47 48 46 H 0.000000 47 H 4.953804 0.000000 48 H 2.470045 4.303978 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2701776 0.0614636 0.0587323 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 3072.8653308250 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.05D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.61D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-12418.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 3.44D-15 for 1669. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1634 1009. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1669. Iteration 1 A^-1*A deviation from orthogonality is 3.43D-15 for 1651 1450. Error on total polarization charges = 0.02052 SCF Done: E(RB3LYP) = -1795.82344955 A.U. after 2 cycles NFock= 2 Conv=0.16D-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 0.18292118D+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= 9.8629, EpsInf= 2.0435) 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= 9.8629, EpsInf= 2.0435) 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= 5.08D+02 1.18D+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= 1.12D+02 1.73D+00. 144 vectors produced by pass 2 Test12= 7.80D-14 1.00D-09 XBig12= 2.29D+00 1.39D-01. 144 vectors produced by pass 3 Test12= 7.80D-14 1.00D-09 XBig12= 1.48D-02 9.63D-03. 144 vectors produced by pass 4 Test12= 7.80D-14 1.00D-09 XBig12= 5.27D-05 4.36D-04. 142 vectors produced by pass 5 Test12= 7.80D-14 1.00D-09 XBig12= 1.01D-07 2.41D-05. 77 vectors produced by pass 6 Test12= 7.80D-14 1.00D-09 XBig12= 1.52D-10 1.18D-06. 4 vectors produced by pass 7 Test12= 7.80D-14 1.00D-09 XBig12= 2.44D-13 6.92D-08. 3 vectors produced by pass 8 Test12= 7.80D-14 1.00D-09 XBig12= 7.89D-14 1.47D-08. 3 vectors produced by pass 9 Test12= 7.80D-14 1.00D-09 XBig12= 1.96D-13 2.42D-08. 3 vectors produced by pass 10 Test12= 7.80D-14 1.00D-09 XBig12= 1.60D-13 2.09D-08. 3 vectors produced by pass 11 Test12= 7.80D-14 1.00D-09 XBig12= 7.30D-14 1.31D-08. 3 vectors produced by pass 12 Test12= 7.80D-14 1.00D-09 XBig12= 1.91D-13 2.47D-08. 3 vectors produced by pass 13 Test12= 7.80D-14 1.00D-09 XBig12= 6.02D-14 1.16D-08. 3 vectors produced by pass 14 Test12= 7.80D-14 1.00D-09 XBig12= 1.78D-13 2.71D-08. 3 vectors produced by pass 15 Test12= 7.80D-14 1.00D-09 XBig12= 1.17D-13 1.82D-08. 3 vectors produced by pass 16 Test12= 7.80D-14 1.00D-09 XBig12= 1.60D-13 1.88D-08. 3 vectors produced by pass 17 Test12= 7.80D-14 1.00D-09 XBig12= 5.07D-14 1.31D-08. 3 vectors produced by pass 18 Test12= 7.80D-14 1.00D-09 XBig12= 7.69D-14 1.61D-08. 3 vectors produced by pass 19 Test12= 7.80D-14 1.00D-09 XBig12= 9.74D-14 2.01D-08. 3 vectors produced by pass 20 Test12= 7.80D-14 1.00D-09 XBig12= 1.24D-13 1.81D-08. 3 vectors produced by pass 21 Test12= 7.80D-14 1.00D-09 XBig12= 3.96D-14 9.41D-09. 3 vectors produced by pass 22 Test12= 7.80D-14 1.00D-09 XBig12= 1.04D-13 1.89D-08. 3 vectors produced by pass 23 Test12= 7.80D-14 1.00D-09 XBig12= 4.73D-14 1.44D-08. 3 vectors produced by pass 24 Test12= 7.80D-14 1.00D-09 XBig12= 7.91D-14 1.23D-08. 3 vectors produced by pass 25 Test12= 7.80D-14 1.00D-09 XBig12= 1.67D-13 2.01D-08. 3 vectors produced by pass 26 Test12= 7.80D-14 1.00D-09 XBig12= 2.65D-14 7.33D-09. 3 vectors produced by pass 27 Test12= 7.80D-14 1.00D-09 XBig12= 9.33D-14 1.44D-08. 3 vectors produced by pass 28 Test12= 7.80D-14 1.00D-09 XBig12= 1.50D-13 1.70D-08. 3 vectors produced by pass 29 Test12= 7.80D-14 1.00D-09 XBig12= 4.35D-14 1.43D-08. 3 vectors produced by pass 30 Test12= 7.80D-14 1.00D-09 XBig12= 6.68D-14 1.36D-08. 3 vectors produced by pass 31 Test12= 7.80D-14 1.00D-09 XBig12= 2.70D-14 8.73D-09. 3 vectors produced by pass 32 Test12= 7.80D-14 1.00D-09 XBig12= 5.98D-14 1.12D-08. 3 vectors produced by pass 33 Test12= 7.80D-14 1.00D-09 XBig12= 6.19D-14 1.39D-08. 3 vectors produced by pass 34 Test12= 7.80D-14 1.00D-09 XBig12= 1.35D-13 1.79D-08. 3 vectors produced by pass 35 Test12= 7.80D-14 1.00D-09 XBig12= 9.17D-14 1.41D-08. 3 vectors produced by pass 36 Test12= 7.80D-14 1.00D-09 XBig12= 5.49D-14 1.17D-08. 3 vectors produced by pass 37 Test12= 7.80D-14 1.00D-09 XBig12= 3.65D-14 1.21D-08. 3 vectors produced by pass 38 Test12= 7.80D-14 1.00D-09 XBig12= 4.06D-14 9.08D-09. 3 vectors produced by pass 39 Test12= 7.80D-14 1.00D-09 XBig12= 2.91D-14 8.24D-09. 3 vectors produced by pass 40 Test12= 7.80D-14 1.00D-09 XBig12= 3.69D-14 9.06D-09. 3 vectors produced by pass 41 Test12= 7.80D-14 1.00D-09 XBig12= 7.67D-14 1.31D-08. 3 vectors produced by pass 42 Test12= 7.80D-14 1.00D-09 XBig12= 4.54D-14 1.09D-08. 3 vectors produced by pass 43 Test12= 7.80D-14 1.00D-09 XBig12= 4.12D-14 9.89D-09. 3 vectors produced by pass 44 Test12= 7.80D-14 1.00D-09 XBig12= 8.61D-14 1.27D-08. 3 vectors produced by pass 45 Test12= 7.80D-14 1.00D-09 XBig12= 7.13D-14 1.29D-08. 3 vectors produced by pass 46 Test12= 7.80D-14 1.00D-09 XBig12= 9.23D-14 1.82D-08. 2 vectors produced by pass 47 Test12= 7.80D-14 1.00D-09 XBig12= 2.13D-14 6.50D-09. 1 vectors produced by pass 48 Test12= 7.80D-14 1.00D-09 XBig12= 5.89D-16 1.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 1066 with 147 vectors. Isotropic polarizability for W= 0.000000 424.47 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 -- -88.89813 -24.71300 -24.70725 -19.13454 -14.42292 Alpha occ. eigenvalues -- -14.36204 -14.32925 -14.32753 -14.32616 -10.28596 Alpha occ. eigenvalues -- -10.28186 -10.27393 -10.25778 -10.25594 -10.23980 Alpha occ. eigenvalues -- -10.23939 -10.23071 -10.22862 -10.22816 -10.21877 Alpha occ. eigenvalues -- -10.21594 -10.21238 -10.20933 -10.20657 -10.20572 Alpha occ. eigenvalues -- -10.20348 -10.20182 -10.19898 -10.19668 -10.19489 Alpha occ. eigenvalues -- -10.16951 -7.98438 -5.94696 -5.94333 -5.94079 Alpha occ. eigenvalues -- -1.25038 -1.24533 -1.10525 -1.04877 -0.98625 Alpha occ. eigenvalues -- -0.92956 -0.92790 -0.89402 -0.89002 -0.86761 Alpha occ. eigenvalues -- -0.83604 -0.81745 -0.81065 -0.78549 -0.77922 Alpha occ. eigenvalues -- -0.77621 -0.75839 -0.74001 -0.68552 -0.66980 Alpha occ. eigenvalues -- -0.65355 -0.65138 -0.65089 -0.63905 -0.62099 Alpha occ. eigenvalues -- -0.61470 -0.60053 -0.58295 -0.57250 -0.55995 Alpha occ. eigenvalues -- -0.55470 -0.54835 -0.53647 -0.52833 -0.51373 Alpha occ. eigenvalues -- -0.51017 -0.49985 -0.49202 -0.48861 -0.48437 Alpha occ. eigenvalues -- -0.47789 -0.47065 -0.46552 -0.46101 -0.45402 Alpha occ. eigenvalues -- -0.45248 -0.44841 -0.44583 -0.44267 -0.43875 Alpha occ. eigenvalues -- -0.42685 -0.41576 -0.41444 -0.40841 -0.40236 Alpha occ. eigenvalues -- -0.39363 -0.38918 -0.38441 -0.38240 -0.37923 Alpha occ. eigenvalues -- -0.37650 -0.37523 -0.37186 -0.36589 -0.36124 Alpha occ. eigenvalues -- -0.35116 -0.34124 -0.31825 -0.30891 -0.30734 Alpha occ. eigenvalues -- -0.30484 -0.29628 -0.29075 -0.28685 -0.28263 Alpha occ. eigenvalues -- -0.27941 -0.26724 -0.24103 Alpha virt. eigenvalues -- -0.07972 -0.04826 -0.03819 -0.03241 -0.02653 Alpha virt. eigenvalues -- -0.02483 -0.01173 -0.01022 -0.00065 0.00261 Alpha virt. eigenvalues -- 0.00683 0.00737 0.01193 0.01342 0.01412 Alpha virt. eigenvalues -- 0.01664 0.02189 0.02389 0.02500 0.02614 Alpha virt. eigenvalues -- 0.03119 0.03231 0.03977 0.04390 0.04547 Alpha virt. eigenvalues -- 0.04705 0.05005 0.05118 0.05249 0.05958 Alpha virt. eigenvalues -- 0.06308 0.06645 0.06876 0.07226 0.07462 Alpha virt. eigenvalues -- 0.07637 0.07807 0.08169 0.08519 0.08859 Alpha virt. eigenvalues -- 0.09026 0.09223 0.09570 0.09755 0.10407 Alpha virt. eigenvalues -- 0.10482 0.10646 0.10698 0.11064 0.11272 Alpha virt. eigenvalues -- 0.11401 0.11630 0.11852 0.11958 0.12204 Alpha virt. eigenvalues -- 0.12444 0.12498 0.12573 0.12749 0.12840 Alpha virt. eigenvalues -- 0.12954 0.13067 0.13259 0.13622 0.13725 Alpha virt. eigenvalues -- 0.13868 0.14003 0.14309 0.14511 0.14736 Alpha virt. eigenvalues -- 0.14925 0.15136 0.15455 0.15603 0.15634 Alpha virt. eigenvalues -- 0.15946 0.16340 0.16472 0.16653 0.16779 Alpha virt. eigenvalues -- 0.16802 0.17218 0.17328 0.17598 0.17733 Alpha virt. eigenvalues -- 0.17880 0.18127 0.18351 0.18596 0.19029 Alpha virt. eigenvalues -- 0.19154 0.19396 0.19552 0.19614 0.19782 Alpha virt. eigenvalues -- 0.20337 0.20433 0.20746 0.20888 0.21082 Alpha virt. eigenvalues -- 0.21506 0.21696 0.22160 0.22517 0.22567 Alpha virt. eigenvalues -- 0.22756 0.22930 0.23102 0.23376 0.23658 Alpha virt. eigenvalues -- 0.23920 0.24101 0.24161 0.24503 0.24657 Alpha virt. eigenvalues -- 0.24739 0.25205 0.25560 0.25747 0.25830 Alpha virt. eigenvalues -- 0.26105 0.26208 0.26327 0.26501 0.26805 Alpha virt. eigenvalues -- 0.27022 0.27180 0.27597 0.27633 0.27920 Alpha virt. eigenvalues -- 0.28058 0.28218 0.28357 0.28792 0.29193 Alpha virt. eigenvalues -- 0.29320 0.29593 0.29741 0.30141 0.30414 Alpha virt. eigenvalues -- 0.30570 0.30876 0.31012 0.31413 0.31593 Alpha virt. eigenvalues -- 0.31877 0.32120 0.32439 0.32514 0.32891 Alpha virt. eigenvalues -- 0.33305 0.33677 0.33891 0.34472 0.34563 Alpha virt. eigenvalues -- 0.35043 0.35120 0.35145 0.35485 0.36143 Alpha virt. eigenvalues -- 0.36312 0.36421 0.36753 0.37087 0.37541 Alpha virt. eigenvalues -- 0.37929 0.38202 0.38805 0.39240 0.39410 Alpha virt. eigenvalues -- 0.40136 0.40311 0.40617 0.40819 0.41353 Alpha virt. eigenvalues -- 0.41526 0.41941 0.42403 0.42829 0.43099 Alpha virt. eigenvalues -- 0.43366 0.43869 0.44409 0.44758 0.44897 Alpha virt. eigenvalues -- 0.45108 0.45783 0.46463 0.46712 0.47185 Alpha virt. eigenvalues -- 0.47825 0.48010 0.48349 0.49893 0.50119 Alpha virt. eigenvalues -- 0.50260 0.51144 0.51903 0.52574 0.53801 Alpha virt. eigenvalues -- 0.54142 0.54839 0.55420 0.55610 0.56005 Alpha virt. eigenvalues -- 0.56544 0.57308 0.57526 0.57902 0.58206 Alpha virt. eigenvalues -- 0.58740 0.59173 0.59727 0.59959 0.60173 Alpha virt. eigenvalues -- 0.60893 0.61110 0.61734 0.62106 0.62194 Alpha virt. eigenvalues -- 0.63148 0.63526 0.63572 0.63918 0.63989 Alpha virt. eigenvalues -- 0.64412 0.64554 0.65334 0.65527 0.65850 Alpha virt. eigenvalues -- 0.66439 0.67050 0.67824 0.68212 0.68908 Alpha virt. eigenvalues -- 0.69039 0.69201 0.69869 0.70220 0.70571 Alpha virt. eigenvalues -- 0.70960 0.71493 0.71931 0.72033 0.72535 Alpha virt. eigenvalues -- 0.73025 0.73354 0.73979 0.74289 0.75130 Alpha virt. eigenvalues -- 0.75437 0.75845 0.76194 0.76616 0.77085 Alpha virt. eigenvalues -- 0.77465 0.77649 0.78367 0.78558 0.78754 Alpha virt. eigenvalues -- 0.79165 0.80004 0.80545 0.80872 0.81831 Alpha virt. eigenvalues -- 0.82358 0.82890 0.82921 0.83529 0.84335 Alpha virt. eigenvalues -- 0.84684 0.86498 0.86615 0.87168 0.87442 Alpha virt. eigenvalues -- 0.88141 0.88265 0.88712 0.89314 0.89453 Alpha virt. eigenvalues -- 0.89742 0.89982 0.90265 0.90921 0.91482 Alpha virt. eigenvalues -- 0.91904 0.91966 0.92681 0.93167 0.93530 Alpha virt. eigenvalues -- 0.94194 0.94429 0.95360 0.95419 0.96100 Alpha virt. eigenvalues -- 0.96534 0.97115 0.97337 0.97839 0.98323 Alpha virt. eigenvalues -- 0.98467 0.99411 0.99640 1.00527 1.01187 Alpha virt. eigenvalues -- 1.01373 1.02069 1.02385 1.03328 1.03481 Alpha virt. eigenvalues -- 1.03800 1.04725 1.05529 1.06018 1.06178 Alpha virt. eigenvalues -- 1.06333 1.06876 1.06924 1.07764 1.08423 Alpha virt. eigenvalues -- 1.09515 1.10287 1.10483 1.11843 1.12408 Alpha virt. eigenvalues -- 1.13302 1.13893 1.14546 1.15799 1.16792 Alpha virt. eigenvalues -- 1.17410 1.17686 1.18236 1.19091 1.20878 Alpha virt. eigenvalues -- 1.21406 1.23595 1.23991 1.25851 1.27366 Alpha virt. eigenvalues -- 1.27399 1.27969 1.29415 1.29880 1.30164 Alpha virt. eigenvalues -- 1.30844 1.31646 1.32402 1.33821 1.34492 Alpha virt. eigenvalues -- 1.35201 1.36621 1.37413 1.37869 1.39262 Alpha virt. eigenvalues -- 1.39928 1.41382 1.43412 1.44174 1.44299 Alpha virt. eigenvalues -- 1.45057 1.45616 1.46706 1.47616 1.48385 Alpha virt. eigenvalues -- 1.49358 1.49687 1.49977 1.50693 1.51128 Alpha virt. eigenvalues -- 1.51806 1.51902 1.51971 1.52542 1.52948 Alpha virt. eigenvalues -- 1.54117 1.54862 1.55085 1.55485 1.55943 Alpha virt. eigenvalues -- 1.56612 1.57411 1.58204 1.58917 1.59614 Alpha virt. eigenvalues -- 1.60019 1.60626 1.61253 1.61634 1.62113 Alpha virt. eigenvalues -- 1.62999 1.63589 1.64914 1.65334 1.66664 Alpha virt. eigenvalues -- 1.67250 1.67782 1.68009 1.68627 1.68719 Alpha virt. eigenvalues -- 1.69854 1.69859 1.70570 1.71826 1.72435 Alpha virt. eigenvalues -- 1.73254 1.73873 1.74155 1.74511 1.75581 Alpha virt. eigenvalues -- 1.75630 1.76001 1.76260 1.77635 1.78336 Alpha virt. eigenvalues -- 1.78961 1.79383 1.80329 1.81274 1.81710 Alpha virt. eigenvalues -- 1.83165 1.83553 1.84473 1.85869 1.87721 Alpha virt. eigenvalues -- 1.88099 1.89245 1.89394 1.89978 1.90827 Alpha virt. eigenvalues -- 1.91249 1.92128 1.93090 1.93467 1.94494 Alpha virt. eigenvalues -- 1.94955 1.95526 1.95724 1.96118 1.96721 Alpha virt. eigenvalues -- 1.97497 1.98293 1.98657 1.99314 1.99533 Alpha virt. eigenvalues -- 1.99757 2.01265 2.01629 2.03460 2.04687 Alpha virt. eigenvalues -- 2.05084 2.06245 2.07177 2.07942 2.08301 Alpha virt. eigenvalues -- 2.09074 2.09176 2.09731 2.10254 2.11701 Alpha virt. eigenvalues -- 2.12178 2.12550 2.13755 2.14402 2.15100 Alpha virt. eigenvalues -- 2.16429 2.17327 2.19604 2.21075 2.21208 Alpha virt. eigenvalues -- 2.22775 2.23544 2.24767 2.26975 2.28715 Alpha virt. eigenvalues -- 2.29130 2.31304 2.31678 2.32384 2.33392 Alpha virt. eigenvalues -- 2.34209 2.35191 2.35548 2.36149 2.38089 Alpha virt. eigenvalues -- 2.39536 2.41108 2.43385 2.43771 2.44528 Alpha virt. eigenvalues -- 2.45055 2.45595 2.46258 2.46871 2.47456 Alpha virt. eigenvalues -- 2.49407 2.51793 2.52744 2.55144 2.55701 Alpha virt. eigenvalues -- 2.58315 2.59331 2.59950 2.60308 2.60946 Alpha virt. eigenvalues -- 2.62090 2.62286 2.63042 2.63636 2.64215 Alpha virt. eigenvalues -- 2.65552 2.66529 2.67448 2.68656 2.69190 Alpha virt. eigenvalues -- 2.70088 2.71133 2.71324 2.71514 2.72463 Alpha virt. eigenvalues -- 2.72690 2.73619 2.74324 2.74793 2.75958 Alpha virt. eigenvalues -- 2.76395 2.76803 2.77765 2.78909 2.79342 Alpha virt. eigenvalues -- 2.79968 2.80273 2.81215 2.81583 2.82249 Alpha virt. eigenvalues -- 2.82614 2.84041 2.84750 2.85044 2.86068 Alpha virt. eigenvalues -- 2.86550 2.87154 2.88601 2.89779 2.90520 Alpha virt. eigenvalues -- 2.91113 2.91544 2.92581 2.93219 2.95151 Alpha virt. eigenvalues -- 2.95516 2.95938 2.97426 2.97749 2.98320 Alpha virt. eigenvalues -- 2.98835 3.01133 3.02750 3.03927 3.05446 Alpha virt. eigenvalues -- 3.06090 3.07492 3.08249 3.09109 3.10174 Alpha virt. eigenvalues -- 3.11722 3.13057 3.13919 3.14505 3.15465 Alpha virt. eigenvalues -- 3.17146 3.18759 3.19651 3.20284 3.20788 Alpha virt. eigenvalues -- 3.22791 3.25727 3.26283 3.27319 3.29752 Alpha virt. eigenvalues -- 3.33584 3.35440 3.37175 3.39420 3.42890 Alpha virt. eigenvalues -- 3.43411 3.47413 3.50163 3.51881 3.53708 Alpha virt. eigenvalues -- 3.54617 3.55908 3.57254 3.58039 3.61373 Alpha virt. eigenvalues -- 3.63624 3.67465 3.68797 3.71230 3.74234 Alpha virt. eigenvalues -- 3.77277 3.78046 3.78834 3.81383 3.82114 Alpha virt. eigenvalues -- 3.82775 3.84423 3.84605 3.89059 3.90944 Alpha virt. eigenvalues -- 3.91932 3.92587 3.93854 3.95254 3.96660 Alpha virt. eigenvalues -- 3.97360 3.99179 4.00408 4.01623 4.03209 Alpha virt. eigenvalues -- 4.05020 4.06195 4.07830 4.10190 4.11112 Alpha virt. eigenvalues -- 4.12426 4.15524 4.16712 4.19496 4.20557 Alpha virt. eigenvalues -- 4.23799 4.27929 4.33503 4.46916 4.47841 Alpha virt. eigenvalues -- 4.58910 4.60961 4.66240 4.80339 4.81366 Alpha virt. eigenvalues -- 4.82563 4.85722 4.87708 5.07437 5.09555 Alpha virt. eigenvalues -- 5.23578 5.42851 5.49861 5.71498 6.32214 Alpha virt. eigenvalues -- 6.39009 6.43115 6.51857 6.70646 6.80157 Alpha virt. eigenvalues -- 8.06791 17.31324 17.52190 17.54719 23.55589 Alpha virt. eigenvalues -- 23.58819 23.75823 23.77244 23.85993 23.86729 Alpha virt. eigenvalues -- 23.88890 23.89954 23.92424 23.93045 23.93945 Alpha virt. eigenvalues -- 23.94131 23.97420 24.00749 24.01013 24.05928 Alpha virt. eigenvalues -- 24.08424 24.08483 24.09624 24.16154 24.16905 Alpha virt. eigenvalues -- 24.45250 35.47926 35.52631 35.65982 35.67717 Alpha virt. eigenvalues -- 35.88235 50.00572 66.78739 66.82686 189.25749 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.669714 -0.007131 0.000015 -0.004188 -0.057238 0.474381 2 F -0.007131 8.992414 -0.000818 0.000041 0.013295 -0.000496 3 F 0.000015 -0.000818 9.164745 -0.000003 -0.000021 0.000000 4 O -0.004188 0.000041 -0.000003 7.872290 0.030800 0.003798 5 N -0.057238 0.013295 -0.000021 0.030800 7.881172 -0.020113 6 N 0.474381 -0.000496 0.000000 0.003798 -0.020113 7.149952 7 N -0.012693 -0.003276 -0.000066 0.062262 0.220776 -0.007300 8 N -0.000075 0.000098 0.000029 -0.000355 0.041368 -0.000434 9 N 0.000048 0.000000 0.000000 -0.000000 -0.000000 -0.000007 10 C -0.456085 -0.078408 0.002733 0.662074 -0.674547 -0.192365 11 C 0.071029 -0.052174 0.001475 -0.119525 -0.201993 -0.473813 12 C 0.581609 -0.111749 0.001047 -0.228359 -1.319846 0.143553 13 C -0.194355 -0.347097 0.000331 -0.384087 0.068452 -0.067571 14 C -0.028168 0.009306 -0.000259 -0.035621 -0.054775 0.217366 15 C -3.615499 0.000696 -0.000026 -0.155619 0.049629 -0.752946 16 C -0.071344 0.693921 -0.027820 -0.032485 0.576018 -0.046287 17 C 0.065287 0.063577 -0.062490 0.129685 0.465725 0.010441 18 C 3.677517 0.002881 0.000000 -0.043494 -0.011632 0.733465 19 C -0.081192 -0.075801 -0.222649 0.065116 0.048806 -0.008929 20 C 0.025324 0.007161 -0.213833 0.123969 -0.045423 0.007990 21 C 0.010345 -0.003846 -0.000597 -0.017142 -0.055391 0.006152 22 C -4.042187 -0.001852 -0.000002 0.001954 0.003725 -0.519328 23 C -0.007445 0.052784 0.578881 0.008833 0.103353 -0.001683 24 C 0.271737 0.000298 -0.000000 -0.012712 -0.002290 -0.454641 25 C -0.002664 -0.000521 0.000093 0.004444 -0.188313 0.001737 26 C -0.626233 0.000084 -0.000000 -0.002406 -0.000868 -0.249793 27 C 0.883119 -0.000238 0.000000 0.005256 0.001013 0.598993 28 C -0.215029 0.000005 -0.000000 -0.000570 -0.000365 -0.057935 29 C 0.209962 -0.000020 0.000000 0.008175 0.001838 0.185314 30 C -0.030470 0.000000 0.000000 0.000292 0.000393 0.020529 31 C -0.020503 0.000000 -0.000000 0.000033 0.000044 -0.001894 32 H -0.087949 0.001927 0.000059 0.019303 -0.009483 -0.020563 33 H -0.081928 0.000445 0.000006 0.010950 0.140238 -0.021336 34 H -0.097469 -0.024153 -0.000244 0.003096 -0.045670 -0.027821 35 H 0.022851 0.000146 0.000012 -0.006445 -0.001923 -0.006908 36 H -0.018326 0.001411 -0.000656 0.005715 0.009025 0.034501 37 H 0.008334 -0.000688 -0.000001 -0.002600 -0.001322 -0.012906 38 H 0.001765 -0.000147 -0.000084 0.191680 -0.037386 -0.008731 39 H -0.000587 0.000853 0.000862 0.020694 0.003345 0.002534 40 H 0.001040 -0.014420 -0.017810 -0.000148 -0.001066 -0.000107 41 H -0.000185 0.000600 -0.023116 -0.000115 -0.002513 -0.000054 42 H 0.005766 -0.000032 -0.000088 0.000057 -0.114595 0.000513 43 H -0.120751 -0.000026 -0.000000 -0.000277 -0.001109 -0.004501 44 H -0.000052 0.000023 0.000002 -0.001012 -0.000429 0.000094 45 H 0.033193 -0.000000 -0.000000 0.000093 -0.000048 0.003286 46 H 0.018634 -0.000019 0.000000 0.001435 -0.001326 0.038440 47 H -0.001055 0.000000 0.000000 -0.000002 -0.000002 -0.000357 48 H -0.001090 0.000000 -0.000000 -0.000073 -0.000012 -0.002028 7 8 9 10 11 12 1 S -0.012693 -0.000075 0.000048 -0.456085 0.071029 0.581609 2 F -0.003276 0.000098 0.000000 -0.078408 -0.052174 -0.111749 3 F -0.000066 0.000029 0.000000 0.002733 0.001475 0.001047 4 O 0.062262 -0.000355 -0.000000 0.662074 -0.119525 -0.228359 5 N 0.220776 0.041368 -0.000000 -0.674547 -0.201993 -1.319846 6 N -0.007300 -0.000434 -0.000007 -0.192365 -0.473813 0.143553 7 N 6.971285 -0.029694 -0.000000 -0.061192 -0.119505 -0.427565 8 N -0.029694 6.668571 -0.000000 0.000530 -0.001850 -0.021063 9 N -0.000000 -0.000000 6.990206 -0.000012 0.000029 0.000004 10 C -0.061192 0.000530 -0.000012 30.718653 -5.452668 -6.716425 11 C -0.119505 -0.001850 0.000029 -5.452668 13.935014 1.624465 12 C -0.427565 -0.021063 0.000004 -6.716425 1.624465 18.463689 13 C 0.188854 0.007048 -0.000001 5.238720 -5.039639 -3.372444 14 C -0.045165 0.001343 0.000003 0.935187 -0.941840 -0.375745 15 C -0.118161 0.006320 -0.000290 -7.510527 1.986082 2.055862 16 C 0.004495 0.006755 0.000000 -9.797681 0.610543 0.455955 17 C 0.291224 0.020948 -0.000000 2.068998 -1.362280 -3.458418 18 C 0.022189 -0.002230 -0.005765 -2.547029 1.028682 0.419145 19 C -0.004201 -0.014710 -0.000000 -0.584432 0.656052 0.038881 20 C 0.030821 0.010130 -0.000000 1.335386 0.321715 0.195447 21 C -0.120745 0.308232 0.000000 -0.303126 0.127318 -0.173098 22 C 0.014442 0.000263 0.000323 0.486161 -0.798820 -0.210315 23 C 0.037470 0.003141 0.000000 -1.556985 -0.320122 -0.542416 24 C 0.007170 -0.000142 0.052236 -0.141652 0.349895 -0.022269 25 C 0.316572 0.310329 -0.000000 0.107287 -0.021307 -0.197225 26 C 0.004982 -0.000025 0.022958 -0.017423 0.076504 -0.043863 27 C -0.011730 0.000075 0.007179 0.094226 -0.217553 0.077453 28 C 0.000515 -0.000003 -0.016858 0.012520 0.027991 -0.007739 29 C -0.003087 0.000029 0.037513 0.058261 -0.117729 0.005992 30 C -0.000230 0.000006 0.959455 0.030170 -0.029186 -0.007763 31 C 0.000015 0.000001 -0.806142 0.006832 -0.007953 -0.002640 32 H 0.010725 -0.000014 0.000001 -0.807006 0.739469 0.192936 33 H -0.006075 0.011153 -0.000000 0.095963 -0.104986 0.042541 34 H 0.022025 0.003666 0.000000 -0.004392 0.031593 0.234607 35 H 0.001706 0.000015 0.000004 -0.042052 0.063977 0.015675 36 H 0.002429 -0.000112 0.000000 0.099280 -0.283048 -0.119467 37 H -0.002394 0.000020 -0.000001 -0.168829 0.013881 0.020763 38 H 0.016026 0.005199 0.000000 0.092881 -0.035566 -0.120955 39 H -0.015861 -0.000584 -0.000000 -0.056515 0.041424 -0.004284 40 H -0.001717 0.000223 -0.000000 0.024336 0.000269 0.005983 41 H -0.000570 0.000153 -0.000000 0.044429 0.008846 0.024482 42 H -0.000484 -0.057020 0.000000 -0.019000 0.004801 0.055099 43 H 0.000130 0.000000 0.000014 -0.002640 -0.026274 -0.002748 44 H -0.065110 -0.067397 -0.000000 0.019577 0.001384 -0.012625 45 H 0.000036 0.000000 -0.000725 0.006551 0.003516 -0.001859 46 H -0.000390 -0.000013 -0.001063 0.023996 -0.018832 -0.003887 47 H -0.000000 -0.000000 0.002092 -0.000492 -0.000137 0.000210 48 H 0.000003 -0.000000 0.002758 -0.001474 0.002280 0.000254 13 14 15 16 17 18 1 S -0.194355 -0.028168 -3.615499 -0.071344 0.065287 3.677517 2 F -0.347097 0.009306 0.000696 0.693921 0.063577 0.002881 3 F 0.000331 -0.000259 -0.000026 -0.027820 -0.062490 0.000000 4 O -0.384087 -0.035621 -0.155619 -0.032485 0.129685 -0.043494 5 N 0.068452 -0.054775 0.049629 0.576018 0.465725 -0.011632 6 N -0.067571 0.217366 -0.752946 -0.046287 0.010441 0.733465 7 N 0.188854 -0.045165 -0.118161 0.004495 0.291224 0.022189 8 N 0.007048 0.001343 0.006320 0.006755 0.020948 -0.002230 9 N -0.000001 0.000003 -0.000290 0.000000 -0.000000 -0.005765 10 C 5.238720 0.935187 -7.510527 -9.797681 2.068998 -2.547029 11 C -5.039639 -0.941840 1.986082 0.610543 -1.362280 1.028682 12 C -3.372444 -0.375745 2.055862 0.455955 -3.458418 0.419145 13 C 22.382038 0.462197 -2.526472 -2.845047 0.088219 -0.801095 14 C 0.462197 7.470350 -0.703124 -0.538340 0.153502 -0.371629 15 C -2.526472 -0.703124 22.510824 2.216534 -1.675995 -6.640330 16 C -2.845047 -0.538340 2.216534 32.826517 -5.115137 0.369679 17 C 0.088219 0.153502 -1.675995 -5.115137 13.860167 -0.066915 18 C -0.801095 -0.371629 -6.640330 0.369679 -0.066915 16.438324 19 C -3.939797 -0.151051 0.332744 -11.514589 2.018494 0.049714 20 C -3.219458 0.072669 -0.024978 -4.032660 -0.315839 0.000620 21 C -0.155610 -0.007892 0.050978 0.089420 -0.132075 0.038967 22 C 0.357714 -0.109903 1.824399 0.015172 -0.053464 -6.713822 23 C -0.355873 -0.056646 0.032529 3.560817 -1.489659 0.002489 24 C -0.036749 -0.113519 -0.589980 -0.009556 0.002142 1.342610 25 C 0.092903 -0.000494 -0.020530 -0.031925 0.008975 0.004688 26 C -0.001905 -0.072896 -1.179406 0.006178 0.000107 -0.675916 27 C -0.007311 0.088681 -0.386916 -0.020225 0.021110 0.614854 28 C 0.000021 -0.013700 0.011727 -0.000486 0.000040 -0.213340 29 C -0.004809 0.045828 0.029269 -0.003614 0.010895 -0.240930 30 C 0.002990 -0.003762 0.008633 -0.001361 0.001884 -0.469841 31 C 0.000495 -0.000548 0.066115 -0.000123 0.000279 0.285450 32 H -0.604187 -0.242979 0.281717 -0.004343 -0.065998 0.250137 33 H 0.023929 -0.039727 -0.063850 0.040928 0.088986 -0.048880 34 H 0.094712 0.011188 0.200751 0.043036 -0.073463 -0.113833 35 H -0.067584 0.367438 -0.036358 0.011853 0.010529 0.044981 36 H 0.205485 0.495743 -0.158472 0.064414 0.065932 0.016985 37 H -0.035417 0.427690 0.155458 0.003098 -0.027712 -0.037899 38 H 0.059491 0.018301 0.048301 0.016262 0.017178 -0.036575 39 H -0.087470 0.004366 0.019698 0.051216 0.353407 0.003475 40 H 0.049451 0.006131 -0.008458 -0.273758 0.048588 -0.000770 41 H 0.000235 -0.000157 0.005491 -0.010083 0.003445 -0.000099 42 H -0.021679 -0.000590 -0.001644 0.015622 -0.006395 0.004136 43 H 0.004439 0.005145 0.095400 0.000370 -0.001802 -0.147983 44 H 0.001994 0.000571 -0.000351 -0.002562 -0.003822 0.000261 45 H 0.000464 -0.000733 -0.025262 -0.000119 0.000189 -0.003835 46 H -0.007650 0.001702 -0.010911 -0.007224 0.007856 -0.034824 47 H -0.000035 0.000038 0.000493 0.000006 -0.000011 -0.008993 48 H 0.000112 0.000597 -0.002728 0.000146 -0.000380 0.001692 19 20 21 22 23 24 1 S -0.081192 0.025324 0.010345 -4.042187 -0.007445 0.271737 2 F -0.075801 0.007161 -0.003846 -0.001852 0.052784 0.000298 3 F -0.222649 -0.213833 -0.000597 -0.000002 0.578881 -0.000000 4 O 0.065116 0.123969 -0.017142 0.001954 0.008833 -0.012712 5 N 0.048806 -0.045423 -0.055391 0.003725 0.103353 -0.002290 6 N -0.008929 0.007990 0.006152 -0.519328 -0.001683 -0.454641 7 N -0.004201 0.030821 -0.120745 0.014442 0.037470 0.007170 8 N -0.014710 0.010130 0.308232 0.000263 0.003141 -0.000142 9 N -0.000000 -0.000000 0.000000 0.000323 0.000000 0.052236 10 C -0.584432 1.335386 -0.303126 0.486161 -1.556985 -0.141652 11 C 0.656052 0.321715 0.127318 -0.798820 -0.320122 0.349895 12 C 0.038881 0.195447 -0.173098 -0.210315 -0.542416 -0.022269 13 C -3.939797 -3.219458 -0.155610 0.357714 -0.355873 -0.036749 14 C -0.151051 0.072669 -0.007892 -0.109903 -0.056646 -0.113519 15 C 0.332744 -0.024978 0.050978 1.824399 0.032529 -0.589980 16 C -11.514589 -4.032660 0.089420 0.015172 3.560817 -0.009556 17 C 2.018494 -0.315839 -0.132075 -0.053464 -1.489659 0.002142 18 C 0.049714 0.000620 0.038967 -6.713822 0.002489 1.342610 19 C 20.947185 -0.062442 0.109976 -0.030079 -2.943736 0.001275 20 C -0.062442 12.573478 -0.030630 -0.011413 -0.926425 -0.000956 21 C 0.109976 -0.030630 5.878747 -0.018751 0.026949 -0.001048 22 C -0.030079 -0.011413 -0.018751 17.453332 0.003411 -0.853547 23 C -2.943736 -0.926425 0.026949 0.003411 11.001581 -0.000262 24 C 0.001275 -0.000956 -0.001048 -0.853547 -0.000262 10.940213 25 C 0.010419 -0.036770 -0.072695 0.004015 0.015282 0.001612 26 C -0.000051 -0.000355 -0.001272 2.223687 0.000136 0.624378 27 C -0.001951 0.005843 0.002596 -2.640431 -0.000375 0.356566 28 C -0.000081 -0.000012 -0.000316 -0.506001 0.000010 -2.368145 29 C 0.000307 0.001433 0.000392 -0.119310 -0.000100 -2.272083 30 C -0.000134 0.000210 -0.000244 -0.156701 0.000011 0.415931 31 C -0.000003 0.000015 -0.000042 -0.064948 0.000000 -2.449664 32 H 0.398725 0.041136 -0.003336 -0.005793 -0.013064 0.022388 33 H -0.015991 0.008677 -0.022813 0.050009 0.013538 0.022535 34 H -0.036525 -0.006846 0.003313 0.058637 0.000040 0.001877 35 H -0.003384 0.006925 0.000412 -0.013441 0.000917 0.009656 36 H -0.050797 -0.055547 -0.001740 0.004058 0.048156 0.001179 37 H 0.016636 -0.001536 0.000611 0.000258 -0.005215 -0.002869 38 H -0.023168 0.043184 0.004330 0.002452 0.013924 -0.007494 39 H 0.100671 -0.151595 0.007820 -0.000377 0.024302 -0.001322 40 H 0.769601 -0.048554 -0.001135 -0.000369 -0.288129 -0.000026 41 H -0.084882 0.550285 -0.000162 0.000107 -0.226325 0.000035 42 H 0.005031 0.000030 0.443037 -0.002661 0.004877 -0.000383 43 H -0.000657 -0.000156 -0.000827 0.548346 0.000068 -0.034997 44 H 0.000241 -0.002383 0.026725 0.000014 -0.000122 0.000105 45 H 0.000003 -0.000002 0.000005 -0.062028 -0.000003 -0.045574 46 H -0.000273 0.001674 -0.000133 0.014857 0.000006 -0.194267 47 H 0.000001 -0.000000 0.000003 0.025911 -0.000000 0.067538 48 H 0.000014 -0.000070 0.000013 0.003143 -0.000004 0.089219 25 26 27 28 29 30 1 S -0.002664 -0.626233 0.883119 -0.215029 0.209962 -0.030470 2 F -0.000521 0.000084 -0.000238 0.000005 -0.000020 0.000000 3 F 0.000093 -0.000000 0.000000 -0.000000 0.000000 0.000000 4 O 0.004444 -0.002406 0.005256 -0.000570 0.008175 0.000292 5 N -0.188313 -0.000868 0.001013 -0.000365 0.001838 0.000393 6 N 0.001737 -0.249793 0.598993 -0.057935 0.185314 0.020529 7 N 0.316572 0.004982 -0.011730 0.000515 -0.003087 -0.000230 8 N 0.310329 -0.000025 0.000075 -0.000003 0.000029 0.000006 9 N -0.000000 0.022958 0.007179 -0.016858 0.037513 0.959455 10 C 0.107287 -0.017423 0.094226 0.012520 0.058261 0.030170 11 C -0.021307 0.076504 -0.217553 0.027991 -0.117729 -0.029186 12 C -0.197225 -0.043863 0.077453 -0.007739 0.005992 -0.007763 13 C 0.092903 -0.001905 -0.007311 0.000021 -0.004809 0.002990 14 C -0.000494 -0.072896 0.088681 -0.013700 0.045828 -0.003762 15 C -0.020530 -1.179406 -0.386916 0.011727 0.029269 0.008633 16 C -0.031925 0.006178 -0.020225 -0.000486 -0.003614 -0.001361 17 C 0.008975 0.000107 0.021110 0.000040 0.010895 0.001884 18 C 0.004688 -0.675916 0.614854 -0.213340 -0.240930 -0.469841 19 C 0.010419 -0.000051 -0.001951 -0.000081 0.000307 -0.000134 20 C -0.036770 -0.000355 0.005843 -0.000012 0.001433 0.000210 21 C -0.072695 -0.001272 0.002596 -0.000316 0.000392 -0.000244 22 C 0.004015 2.223687 -2.640431 -0.506001 -0.119310 -0.156701 23 C 0.015282 0.000136 -0.000375 0.000010 -0.000100 0.000011 24 C 0.001612 0.624378 0.356566 -2.368145 -2.272083 0.415931 25 C 5.351179 0.000935 -0.001981 0.000133 -0.000583 -0.000031 26 C 0.000935 9.043380 -1.850064 0.483803 -0.580061 -0.005888 27 C -0.001981 -1.850064 9.344659 -0.171642 -0.242796 -0.362563 28 C 0.000133 0.483803 -0.171642 11.074270 -2.641498 -0.061851 29 C -0.000583 -0.580061 -0.242796 -2.641498 11.928174 0.690846 30 C -0.000031 -0.005888 -0.362563 -0.061851 0.690846 14.958135 31 C 0.000012 -1.160040 -0.307972 1.049658 -0.679050 -11.972589 32 H -0.002097 0.020024 -0.042712 0.000689 -0.008257 -0.003884 33 H -0.005786 0.020519 -0.030280 0.006377 -0.013973 0.004010 34 H -0.012158 -0.002604 -0.011021 -0.000139 -0.002167 -0.000679 35 H -0.000292 0.006254 0.001871 0.001497 -0.010374 0.000812 36 H 0.001098 0.001751 0.000297 -0.000027 -0.000411 0.000132 37 H -0.000100 -0.002467 0.002978 -0.000112 0.002654 0.000127 38 H -0.011545 -0.001710 0.005799 -0.000199 0.000977 0.001418 39 H 0.002479 -0.000217 0.000897 -0.000079 0.000938 -0.000047 40 H 0.000039 -0.000027 0.000062 -0.000002 0.000011 0.000000 41 H -0.002183 0.000003 -0.000030 0.000000 -0.000013 0.000001 42 H 0.026972 -0.000166 0.000426 -0.000042 0.000084 -0.000012 43 H 0.000121 0.020180 -0.061950 -0.017627 -0.008226 0.002379 44 H 0.437262 0.000009 -0.000088 0.000006 -0.000053 -0.000006 45 H -0.000008 0.380608 0.012750 0.093672 -0.035469 -0.034776 46 H 0.000260 -0.024494 0.424416 -0.041474 0.177023 -0.055475 47 H 0.000001 0.006324 0.012028 0.224018 0.077858 0.028242 48 H -0.000006 0.032828 0.002988 0.057528 0.235617 -0.005386 31 32 33 34 35 36 1 S -0.020503 -0.087949 -0.081928 -0.097469 0.022851 -0.018326 2 F 0.000000 0.001927 0.000445 -0.024153 0.000146 0.001411 3 F -0.000000 0.000059 0.000006 -0.000244 0.000012 -0.000656 4 O 0.000033 0.019303 0.010950 0.003096 -0.006445 0.005715 5 N 0.000044 -0.009483 0.140238 -0.045670 -0.001923 0.009025 6 N -0.001894 -0.020563 -0.021336 -0.027821 -0.006908 0.034501 7 N 0.000015 0.010725 -0.006075 0.022025 0.001706 0.002429 8 N 0.000001 -0.000014 0.011153 0.003666 0.000015 -0.000112 9 N -0.806142 0.000001 -0.000000 0.000000 0.000004 0.000000 10 C 0.006832 -0.807006 0.095963 -0.004392 -0.042052 0.099280 11 C -0.007953 0.739469 -0.104986 0.031593 0.063977 -0.283048 12 C -0.002640 0.192936 0.042541 0.234607 0.015675 -0.119467 13 C 0.000495 -0.604187 0.023929 0.094712 -0.067584 0.205485 14 C -0.000548 -0.242979 -0.039727 0.011188 0.367438 0.495743 15 C 0.066115 0.281717 -0.063850 0.200751 -0.036358 -0.158472 16 C -0.000123 -0.004343 0.040928 0.043036 0.011853 0.064414 17 C 0.000279 -0.065998 0.088986 -0.073463 0.010529 0.065932 18 C 0.285450 0.250137 -0.048880 -0.113833 0.044981 0.016985 19 C -0.000003 0.398725 -0.015991 -0.036525 -0.003384 -0.050797 20 C 0.000015 0.041136 0.008677 -0.006846 0.006925 -0.055547 21 C -0.000042 -0.003336 -0.022813 0.003313 0.000412 -0.001740 22 C -0.064948 -0.005793 0.050009 0.058637 -0.013441 0.004058 23 C 0.000000 -0.013064 0.013538 0.000040 0.000917 0.048156 24 C -2.449664 0.022388 0.022535 0.001877 0.009656 0.001179 25 C 0.000012 -0.002097 -0.005786 -0.012158 -0.000292 0.001098 26 C -1.160040 0.020024 0.020519 -0.002604 0.006254 0.001751 27 C -0.307972 -0.042712 -0.030280 -0.011021 0.001871 0.000297 28 C 1.049658 0.000689 0.006377 -0.000139 0.001497 -0.000027 29 C -0.679050 -0.008257 -0.013973 -0.002167 -0.010374 -0.000411 30 C -11.972589 -0.003884 0.004010 -0.000679 0.000812 0.000132 31 C 24.056145 -0.000502 0.000729 -0.000012 -0.000585 0.000003 32 H -0.000502 0.753365 -0.009917 -0.011447 0.007866 -0.029017 33 H 0.000729 -0.009917 0.606124 -0.042924 -0.001361 0.005658 34 H -0.000012 -0.011447 -0.042924 0.565328 -0.000586 -0.001528 35 H -0.000585 0.007866 -0.001361 -0.000586 0.484925 -0.032991 36 H 0.000003 -0.029017 0.005658 -0.001528 -0.032991 0.592240 37 H 0.000153 -0.011638 -0.002449 0.001227 -0.025700 -0.044117 38 H 0.000120 -0.007065 -0.002510 0.005609 0.004320 -0.004079 39 H -0.000002 -0.001518 0.003071 -0.003063 -0.003470 0.002152 40 H 0.000000 -0.002807 -0.000096 -0.000325 0.000001 -0.001118 41 H 0.000000 0.001937 -0.000427 0.001124 0.000561 -0.003250 42 H -0.000003 0.001823 -0.001730 -0.018248 0.000057 -0.000367 43 H 0.001163 0.000499 0.000322 0.001252 -0.000314 0.000421 44 H 0.000001 -0.000229 -0.000317 0.000409 -0.000029 0.000056 45 H 0.053364 -0.000273 -0.001582 0.000067 0.000170 -0.000041 46 H 0.063099 -0.002327 -0.002225 -0.001011 -0.003655 -0.000576 47 H -0.144871 0.000064 0.000029 0.000002 -0.000037 -0.000001 48 H -0.129892 0.000154 -0.000204 0.000067 0.000407 0.000040 37 38 39 40 41 42 1 S 0.008334 0.001765 -0.000587 0.001040 -0.000185 0.005766 2 F -0.000688 -0.000147 0.000853 -0.014420 0.000600 -0.000032 3 F -0.000001 -0.000084 0.000862 -0.017810 -0.023116 -0.000088 4 O -0.002600 0.191680 0.020694 -0.000148 -0.000115 0.000057 5 N -0.001322 -0.037386 0.003345 -0.001066 -0.002513 -0.114595 6 N -0.012906 -0.008731 0.002534 -0.000107 -0.000054 0.000513 7 N -0.002394 0.016026 -0.015861 -0.001717 -0.000570 -0.000484 8 N 0.000020 0.005199 -0.000584 0.000223 0.000153 -0.057020 9 N -0.000001 0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 C -0.168829 0.092881 -0.056515 0.024336 0.044429 -0.019000 11 C 0.013881 -0.035566 0.041424 0.000269 0.008846 0.004801 12 C 0.020763 -0.120955 -0.004284 0.005983 0.024482 0.055099 13 C -0.035417 0.059491 -0.087470 0.049451 0.000235 -0.021679 14 C 0.427690 0.018301 0.004366 0.006131 -0.000157 -0.000590 15 C 0.155458 0.048301 0.019698 -0.008458 0.005491 -0.001644 16 C 0.003098 0.016262 0.051216 -0.273758 -0.010083 0.015622 17 C -0.027712 0.017178 0.353407 0.048588 0.003445 -0.006395 18 C -0.037899 -0.036575 0.003475 -0.000770 -0.000099 0.004136 19 C 0.016636 -0.023168 0.100671 0.769601 -0.084882 0.005031 20 C -0.001536 0.043184 -0.151595 -0.048554 0.550285 0.000030 21 C 0.000611 0.004330 0.007820 -0.001135 -0.000162 0.443037 22 C 0.000258 0.002452 -0.000377 -0.000369 0.000107 -0.002661 23 C -0.005215 0.013924 0.024302 -0.288129 -0.226325 0.004877 24 C -0.002869 -0.007494 -0.001322 -0.000026 0.000035 -0.000383 25 C -0.000100 -0.011545 0.002479 0.000039 -0.002183 0.026972 26 C -0.002467 -0.001710 -0.000217 -0.000027 0.000003 -0.000166 27 C 0.002978 0.005799 0.000897 0.000062 -0.000030 0.000426 28 C -0.000112 -0.000199 -0.000079 -0.000002 0.000000 -0.000042 29 C 0.002654 0.000977 0.000938 0.000011 -0.000013 0.000084 30 C 0.000127 0.001418 -0.000047 0.000000 0.000001 -0.000012 31 C 0.000153 0.000120 -0.000002 0.000000 0.000000 -0.000003 32 H -0.011638 -0.007065 -0.001518 -0.002807 0.001937 0.001823 33 H -0.002449 -0.002510 0.003071 -0.000096 -0.000427 -0.001730 34 H 0.001227 0.005609 -0.003063 -0.000325 0.001124 -0.018248 35 H -0.025700 0.004320 -0.003470 0.000001 0.000561 0.000057 36 H -0.044117 -0.004079 0.002152 -0.001118 -0.003250 -0.000367 37 H 0.557849 -0.001200 0.001200 0.000240 0.000189 -0.000047 38 H -0.001200 0.428987 -0.008014 -0.000014 0.000692 0.000697 39 H 0.001200 -0.008014 0.489237 0.002283 -0.018718 0.000677 40 H 0.000240 -0.000014 0.002283 0.489351 -0.002020 -0.000350 41 H 0.000189 0.000692 -0.018718 -0.002020 0.488553 -0.000322 42 H -0.000047 0.000697 0.000677 -0.000350 -0.000322 0.474560 43 H -0.000685 -0.000114 -0.000002 -0.000011 0.000001 -0.000042 44 H 0.000017 -0.000983 0.000047 0.000012 -0.000099 0.000283 45 H 0.000057 0.000084 -0.000002 0.000000 0.000000 0.000000 46 H 0.002057 -0.003349 0.000351 -0.000002 -0.000034 0.000033 47 H -0.000002 -0.000026 0.000001 0.000000 0.000000 0.000000 48 H -0.000097 0.000085 -0.000008 -0.000000 0.000001 -0.000001 43 44 45 46 47 48 1 S -0.120751 -0.000052 0.033193 0.018634 -0.001055 -0.001090 2 F -0.000026 0.000023 -0.000000 -0.000019 0.000000 0.000000 3 F -0.000000 0.000002 -0.000000 0.000000 0.000000 -0.000000 4 O -0.000277 -0.001012 0.000093 0.001435 -0.000002 -0.000073 5 N -0.001109 -0.000429 -0.000048 -0.001326 -0.000002 -0.000012 6 N -0.004501 0.000094 0.003286 0.038440 -0.000357 -0.002028 7 N 0.000130 -0.065110 0.000036 -0.000390 -0.000000 0.000003 8 N 0.000000 -0.067397 0.000000 -0.000013 -0.000000 -0.000000 9 N 0.000014 -0.000000 -0.000725 -0.001063 0.002092 0.002758 10 C -0.002640 0.019577 0.006551 0.023996 -0.000492 -0.001474 11 C -0.026274 0.001384 0.003516 -0.018832 -0.000137 0.002280 12 C -0.002748 -0.012625 -0.001859 -0.003887 0.000210 0.000254 13 C 0.004439 0.001994 0.000464 -0.007650 -0.000035 0.000112 14 C 0.005145 0.000571 -0.000733 0.001702 0.000038 0.000597 15 C 0.095400 -0.000351 -0.025262 -0.010911 0.000493 -0.002728 16 C 0.000370 -0.002562 -0.000119 -0.007224 0.000006 0.000146 17 C -0.001802 -0.003822 0.000189 0.007856 -0.000011 -0.000380 18 C -0.147983 0.000261 -0.003835 -0.034824 -0.008993 0.001692 19 C -0.000657 0.000241 0.000003 -0.000273 0.000001 0.000014 20 C -0.000156 -0.002383 -0.000002 0.001674 -0.000000 -0.000070 21 C -0.000827 0.026725 0.000005 -0.000133 0.000003 0.000013 22 C 0.548346 0.000014 -0.062028 0.014857 0.025911 0.003143 23 C 0.000068 -0.000122 -0.000003 0.000006 -0.000000 -0.000004 24 C -0.034997 0.000105 -0.045574 -0.194267 0.067538 0.089219 25 C 0.000121 0.437262 -0.000008 0.000260 0.000001 -0.000006 26 C 0.020180 0.000009 0.380608 -0.024494 0.006324 0.032828 27 C -0.061950 -0.000088 0.012750 0.424416 0.012028 0.002988 28 C -0.017627 0.000006 0.093672 -0.041474 0.224018 0.057528 29 C -0.008226 -0.000053 -0.035469 0.177023 0.077858 0.235617 30 C 0.002379 -0.000006 -0.034776 -0.055475 0.028242 -0.005386 31 C 0.001163 0.000001 0.053364 0.063099 -0.144871 -0.129892 32 H 0.000499 -0.000229 -0.000273 -0.002327 0.000064 0.000154 33 H 0.000322 -0.000317 -0.001582 -0.002225 0.000029 -0.000204 34 H 0.001252 0.000409 0.000067 -0.001011 0.000002 0.000067 35 H -0.000314 -0.000029 0.000170 -0.003655 -0.000037 0.000407 36 H 0.000421 0.000056 -0.000041 -0.000576 -0.000001 0.000040 37 H -0.000685 0.000017 0.000057 0.002057 -0.000002 -0.000097 38 H -0.000114 -0.000983 0.000084 -0.003349 -0.000026 0.000085 39 H -0.000002 0.000047 -0.000002 0.000351 0.000001 -0.000008 40 H -0.000011 0.000012 0.000000 -0.000002 0.000000 -0.000000 41 H 0.000001 -0.000099 0.000000 -0.000034 0.000000 0.000001 42 H -0.000042 0.000283 0.000000 0.000033 0.000000 -0.000001 43 H 0.430965 0.000003 -0.022807 0.000894 0.004484 -0.000292 44 H 0.000003 0.465423 -0.000002 0.000018 0.000000 -0.000000 45 H -0.022807 -0.000002 0.579590 -0.006436 -0.034572 0.003723 46 H 0.000894 0.000018 -0.006436 0.529747 0.003631 -0.031060 47 H 0.004484 0.000000 -0.034572 0.003631 0.503580 -0.004007 48 H -0.000292 -0.000000 0.003723 -0.031060 -0.004007 0.504105 Mulliken charges: 1 1 S -0.149781 2 F -0.119053 3 F -0.179708 4 O -0.184807 5 N 0.190681 6 N 0.327806 7 N -0.168940 8 N -0.209923 9 N -0.243958 10 C 1.028204 11 C 0.018566 12 C -1.150884 13 C 0.793049 14 C -0.886079 15 C 0.219184 16 C -1.292185 17 C 0.034048 18 C -0.115283 19 C 0.281613 20 C -0.176241 21 C -0.011672 22 C -0.160847 23 C -0.798916 24 C 1.035553 25 C -0.089630 26 C -0.475486 27 C -0.196307 28 C -0.709211 29 C -0.724777 30 C 2.076272 31 C -1.833749 32 H 0.253459 33 H 0.324630 34 H 0.254701 35 H 0.191652 36 H 0.147525 37 H 0.172505 38 H 0.331156 39 H 0.215734 40 H 0.265617 41 H 0.244186 42 H 0.201321 43 H 0.340223 44 H 0.203134 45 H 0.104733 46 H 0.142802 47 H 0.238045 48 H 0.241039 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.149781 2 F -0.119053 3 F -0.179708 4 O 0.146348 5 N 0.190681 6 N 0.327806 7 N -0.168940 8 N -0.209923 9 N -0.243958 10 C 1.028204 11 C 0.272025 12 C -0.571554 13 C 0.793049 14 C -0.374396 15 C 0.219184 16 C -1.292185 17 C 0.249782 18 C -0.115283 19 C 0.547230 20 C 0.067945 21 C 0.189649 22 C 0.179376 23 C -0.798916 24 C 1.035553 25 C 0.113504 26 C -0.370753 27 C -0.053505 28 C -0.471166 29 C -0.483738 30 C 2.076272 31 C -1.833749 APT charges: 1 1 S -0.198159 2 F -0.708346 3 F -0.773714 4 O -0.893636 5 N -0.362145 6 N -0.674293 7 N -0.446467 8 N -0.639508 9 N -0.690588 10 C 0.698579 11 C 0.076180 12 C 0.323093 13 C -0.240730 14 C 0.004824 15 C 0.483673 16 C 0.766425 17 C 0.027793 18 C 0.080157 19 C -0.270567 20 C -0.205355 21 C 0.418403 22 C -0.030409 23 C 0.884666 24 C 0.435134 25 C 0.337155 26 C -0.245997 27 C -0.269315 28 C 0.091236 29 C 0.118592 30 C -0.203092 31 C 0.604684 32 H 0.005505 33 H -0.015136 34 H 0.053767 35 H 0.025059 36 H -0.012360 37 H -0.013951 38 H 0.494967 39 H 0.115611 40 H 0.117148 41 H 0.086232 42 H 0.121248 43 H 0.123870 44 H 0.089912 45 H 0.065586 46 H 0.107234 47 H 0.069663 48 H 0.067369 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.198159 2 F -0.708346 3 F -0.773714 4 O -0.398668 5 N -0.362145 6 N -0.674293 7 N -0.446467 8 N -0.639508 9 N -0.690588 10 C 0.698579 11 C 0.081686 12 C 0.361724 13 C -0.240730 14 C 0.003572 15 C 0.483673 16 C 0.766425 17 C 0.143404 18 C 0.080157 19 C -0.153418 20 C -0.119123 21 C 0.539651 22 C 0.093461 23 C 0.884666 24 C 0.435134 25 C 0.427067 26 C -0.180411 27 C -0.162081 28 C 0.160899 29 C 0.185962 30 C -0.203092 31 C 0.604684 Electronic spatial extent (au): = 17705.0569 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2769 Y= -3.6511 Z= 5.5112 Tot= 8.4587 Quadrupole moment (field-independent basis, Debye-Ang): XX= -268.9531 YY= -196.7406 ZZ= -170.8260 XY= -4.6733 XZ= 27.2678 YZ= -5.8825 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.7799 YY= 15.4326 ZZ= 41.3472 XY= -4.6733 XZ= 27.2678 YZ= -5.8825 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -647.5688 YYY= 2.1828 ZZZ= -36.3481 XYY= 18.2708 XXY= -132.0496 XXZ= 242.8378 XZZ= -21.9752 YZZ= 13.9396 YYZ= -41.0068 XYZ= 35.5221 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27980.0957 YYYY= -3214.7390 ZZZZ= -2000.0732 XXXY= -725.3645 XXXZ= 1736.9170 YYYX= 409.7426 YYYZ= -47.8444 ZZZX= 63.8330 ZZZY= 98.8530 XXYY= -4136.9464 XXZZ= -3558.4843 YYZZ= -871.9705 XXYZ= 65.7863 YYXZ= 80.9406 ZZXY= -45.0125 N-N= 3.072865330825D+03 E-N=-1.035358774374D+04 KE= 1.789683043960D+03 Exact polarizability: 551.825 47.930 305.193 -44.180 -46.955 416.387 Approx polarizability: 607.954 57.575 348.809 -58.564 -69.099 536.557 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 --- -1.2033 -0.0003 0.0018 0.0018 3.7592 7.0644 Low frequencies --- 12.3225 15.2628 23.8257 Diagonal vibrational polarizability: 68.1574193 190.8368593 82.4647832 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 -- 12.2311 14.9791 23.7272 Red. masses -- 5.8565 4.9399 7.9278 Frc consts -- 0.0005 0.0007 0.0026 IR Inten -- 0.4012 0.3485 0.6241 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.08 -0.02 -0.01 -0.10 -0.03 -0.03 0.02 -0.11 2 9 0.02 0.04 0.03 0.02 0.01 0.01 0.11 0.01 0.02 3 9 -0.04 0.05 0.11 -0.04 0.08 0.07 -0.07 -0.06 0.22 4 8 -0.01 -0.07 -0.05 -0.00 -0.05 -0.03 -0.07 0.05 -0.12 5 7 0.07 -0.00 -0.08 0.06 -0.01 -0.03 -0.03 0.01 -0.05 6 7 -0.01 -0.03 -0.00 -0.01 -0.03 -0.01 0.03 0.05 -0.08 7 7 0.07 -0.03 -0.10 0.07 -0.02 -0.03 -0.13 0.02 -0.07 8 7 0.11 0.03 -0.10 0.10 0.01 -0.02 -0.08 -0.03 0.03 9 7 -0.05 0.18 0.07 -0.03 0.11 0.05 0.16 -0.14 0.18 10 6 0.00 -0.04 -0.03 0.00 -0.03 -0.02 -0.01 0.03 -0.09 11 6 -0.01 -0.04 -0.01 -0.01 -0.04 -0.02 0.02 0.04 -0.13 12 6 0.04 -0.01 -0.06 0.04 -0.03 -0.03 0.03 0.03 -0.09 13 6 -0.01 -0.02 0.01 -0.01 -0.01 0.00 -0.02 0.01 -0.01 14 6 -0.03 -0.06 0.00 -0.02 -0.04 -0.03 0.05 0.09 -0.17 15 6 -0.01 -0.05 -0.01 -0.01 -0.05 -0.02 0.01 0.04 -0.11 16 6 0.00 0.02 0.04 0.00 0.01 0.02 0.04 -0.00 0.04 17 6 -0.03 -0.04 0.01 -0.02 0.00 0.01 -0.10 -0.00 0.02 18 6 -0.01 -0.05 -0.00 -0.02 -0.03 -0.01 0.00 0.04 -0.05 19 6 -0.01 0.05 0.07 -0.01 0.04 0.04 0.03 -0.03 0.12 20 6 -0.04 -0.02 0.04 -0.03 0.03 0.03 -0.12 -0.02 0.09 21 6 0.09 0.04 -0.08 0.08 0.01 -0.02 -0.00 -0.02 0.01 22 6 -0.01 -0.08 -0.01 -0.01 -0.07 -0.02 -0.03 0.02 -0.06 23 6 -0.03 0.02 0.07 -0.03 0.05 0.04 -0.05 -0.04 0.14 24 6 -0.02 -0.02 0.01 -0.02 0.00 0.00 0.03 0.02 -0.00 25 6 0.10 -0.01 -0.11 0.09 -0.01 -0.03 -0.16 -0.01 -0.02 26 6 0.02 -0.18 -0.01 -0.08 0.23 0.05 0.00 0.00 0.04 27 6 -0.06 0.19 0.05 0.03 -0.18 -0.03 0.09 0.02 0.00 28 6 0.01 -0.14 0.01 -0.08 0.25 0.06 0.03 -0.03 0.09 29 6 -0.07 0.23 0.06 0.03 -0.16 -0.02 0.12 -0.02 0.05 30 6 -0.03 0.08 0.04 -0.03 0.06 0.03 0.09 -0.05 0.09 31 6 -0.04 0.13 0.06 -0.03 0.09 0.04 0.13 -0.10 0.14 32 1 -0.02 -0.02 -0.00 -0.02 -0.03 -0.02 0.03 -0.00 -0.16 33 1 0.05 -0.03 -0.08 0.04 -0.05 -0.04 0.03 0.06 -0.16 34 1 0.05 0.02 -0.04 0.04 -0.01 -0.02 0.10 0.02 -0.07 35 1 -0.02 -0.08 -0.00 -0.02 -0.05 -0.02 0.06 0.12 -0.14 36 1 -0.03 -0.04 0.00 -0.03 -0.02 -0.03 0.06 0.09 -0.19 37 1 -0.04 -0.06 0.02 -0.04 -0.04 -0.03 0.05 0.08 -0.20 38 1 0.01 -0.07 -0.07 0.02 -0.04 -0.03 -0.11 0.04 -0.12 39 1 -0.04 -0.07 -0.01 -0.03 -0.01 -0.00 -0.15 0.01 -0.02 40 1 0.00 0.08 0.09 -0.00 0.06 0.05 0.08 -0.03 0.16 41 1 -0.06 -0.03 0.05 -0.04 0.03 0.04 -0.18 -0.03 0.11 42 1 0.09 0.07 -0.07 0.07 0.02 -0.02 0.07 -0.03 0.04 43 1 -0.02 -0.08 -0.01 -0.00 -0.10 -0.03 -0.05 0.01 -0.04 44 1 0.11 -0.03 -0.13 0.10 -0.01 -0.03 -0.23 -0.01 -0.02 45 1 0.05 -0.36 -0.04 -0.13 0.39 0.07 -0.05 0.01 0.04 46 1 -0.08 0.31 0.06 0.07 -0.35 -0.06 0.11 0.03 -0.03 47 1 0.04 -0.27 -0.01 -0.13 0.43 0.09 0.01 -0.05 0.12 48 1 -0.10 0.40 0.09 0.07 -0.31 -0.04 0.17 -0.03 0.05 4 5 6 A A A Frequencies -- 36.2430 41.5676 48.7061 Red. masses -- 9.8437 6.9769 7.6210 Frc consts -- 0.0076 0.0071 0.0107 IR Inten -- 0.1888 2.2441 0.2198 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.05 0.05 0.04 -0.11 -0.01 -0.08 0.22 0.03 2 9 0.03 -0.13 -0.04 -0.04 0.31 0.06 -0.00 0.04 -0.02 3 9 -0.05 0.40 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 -0.03 0.01 0.01 0.04 -0.08 0.01 6 7 0.04 -0.05 0.02 0.01 0.00 0.01 0.01 -0.13 -0.05 7 7 -0.09 -0.10 -0.04 -0.21 -0.03 -0.07 -0.10 -0.11 -0.04 8 7 -0.23 -0.22 -0.12 -0.11 -0.05 0.09 0.19 0.01 0.25 9 7 0.01 0.04 -0.02 -0.02 0.08 0.00 -0.03 0.06 0.01 10 6 0.04 -0.07 0.01 0.03 0.03 0.00 0.01 -0.08 -0.06 11 6 0.05 -0.06 0.03 0.00 0.03 0.03 0.01 -0.08 -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 -0.00 0.01 -0.05 -0.05 14 6 0.05 -0.07 0.04 -0.02 -0.01 0.05 0.03 -0.07 -0.06 15 6 0.04 -0.03 0.03 0.01 -0.01 0.02 -0.01 -0.05 -0.04 16 6 0.02 -0.02 -0.01 -0.00 0.17 0.02 -0.00 0.01 -0.03 17 6 0.03 0.07 0.02 0.08 -0.11 -0.05 0.02 -0.09 -0.06 18 6 0.04 -0.00 0.02 0.02 -0.07 -0.00 -0.03 0.02 -0.00 19 6 -0.00 0.11 0.01 -0.00 0.16 0.01 -0.01 0.05 -0.02 20 6 0.00 0.20 0.04 0.09 -0.13 -0.06 0.01 -0.06 -0.05 21 6 -0.14 -0.16 -0.07 0.03 -0.00 0.10 0.22 -0.01 0.19 22 6 0.04 0.06 0.04 0.04 -0.14 -0.02 -0.08 0.22 0.04 23 6 -0.02 0.23 0.03 0.05 0.01 -0.03 -0.01 0.02 -0.02 24 6 0.04 -0.00 0.01 0.02 -0.05 -0.01 -0.02 -0.01 -0.00 25 6 -0.20 -0.17 -0.10 -0.25 -0.07 -0.02 -0.00 -0.05 0.10 26 6 0.05 -0.01 -0.00 0.02 -0.03 -0.01 -0.02 -0.02 -0.00 27 6 0.03 0.00 0.01 0.02 -0.06 -0.01 -0.01 -0.02 -0.00 28 6 0.04 0.00 -0.01 0.01 -0.01 -0.01 -0.02 -0.01 0.00 29 6 0.02 0.01 0.00 0.01 -0.03 -0.01 -0.02 -0.01 -0.00 30 6 0.03 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 0.04 -0.00 -0.03 0.03 0.01 32 1 0.05 -0.05 0.04 -0.01 0.06 0.04 -0.00 -0.09 -0.07 33 1 0.00 0.00 -0.01 0.06 0.10 -0.09 0.06 -0.09 -0.10 34 1 0.03 -0.05 0.00 0.13 0.05 0.01 0.10 -0.10 -0.04 35 1 0.05 -0.09 0.04 -0.02 -0.04 0.03 0.04 -0.07 -0.05 36 1 0.05 -0.08 0.05 -0.03 -0.00 0.06 0.03 -0.07 -0.08 37 1 0.05 -0.07 0.06 -0.04 -0.00 0.07 0.02 -0.08 -0.06 38 1 0.03 -0.08 -0.01 -0.05 -0.01 -0.07 -0.04 -0.09 -0.09 39 1 0.04 0.06 0.02 0.11 -0.21 -0.07 0.03 -0.14 -0.07 40 1 -0.02 0.13 0.00 -0.03 0.26 0.03 -0.03 0.11 0.00 41 1 -0.01 0.30 0.05 0.12 -0.25 -0.10 0.01 -0.08 -0.05 42 1 -0.12 -0.17 -0.07 0.17 0.02 0.18 0.35 0.02 0.26 43 1 0.03 0.11 0.04 0.06 -0.21 -0.04 -0.12 0.38 0.09 44 1 -0.25 -0.20 -0.13 -0.39 -0.11 -0.06 -0.08 -0.05 0.10 45 1 0.06 -0.02 -0.00 0.02 -0.03 -0.00 -0.01 -0.04 -0.01 46 1 0.02 0.00 0.02 0.02 -0.07 -0.01 -0.01 -0.02 -0.01 47 1 0.04 -0.00 -0.02 0.01 0.02 -0.00 -0.02 -0.01 0.00 48 1 0.01 0.02 0.00 0.01 -0.03 -0.01 -0.02 -0.00 0.00 7 8 9 A A A Frequencies -- 56.7614 67.6928 71.4896 Red. masses -- 9.5110 6.1271 7.0268 Frc consts -- 0.0181 0.0165 0.0212 IR Inten -- 0.7830 0.7769 0.4816 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.16 0.02 -0.01 0.05 -0.03 0.11 0.03 -0.03 2 9 0.04 -0.01 0.01 -0.06 0.19 0.06 -0.15 -0.05 0.02 3 9 0.03 -0.10 0.02 -0.02 0.03 0.02 -0.08 0.07 -0.06 4 8 0.00 0.07 0.02 -0.02 -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 0.03 -0.16 -0.05 -0.00 -0.04 -0.06 -0.00 0.03 -0.07 7 7 0.05 0.08 0.04 0.22 0.08 0.19 -0.06 -0.06 -0.02 8 7 -0.10 -0.01 -0.08 -0.10 -0.15 -0.06 0.08 0.11 0.02 9 7 -0.07 0.41 0.11 0.06 -0.04 0.06 0.19 0.05 0.21 10 6 0.00 0.06 0.02 -0.00 -0.03 -0.00 -0.07 -0.04 0.06 11 6 -0.01 0.05 -0.01 -0.00 -0.04 -0.04 -0.03 -0.00 0.10 12 6 -0.00 0.06 0.02 0.02 -0.06 0.02 -0.12 -0.02 0.05 13 6 -0.00 0.06 0.02 -0.01 -0.02 0.00 -0.07 -0.06 0.03 14 6 -0.05 0.06 -0.02 -0.02 -0.03 -0.05 -0.12 -0.10 0.16 15 6 -0.00 0.00 -0.02 -0.00 -0.03 -0.05 0.02 0.04 -0.01 16 6 0.02 0.00 0.02 -0.03 0.09 0.03 -0.11 -0.04 0.01 17 6 -0.02 0.08 0.03 0.02 -0.14 -0.03 -0.03 -0.07 0.02 18 6 0.03 -0.17 -0.05 -0.01 0.03 -0.05 0.04 0.01 -0.12 19 6 0.03 -0.05 0.02 -0.04 0.12 0.04 -0.11 0.00 -0.02 20 6 -0.01 0.04 0.04 0.02 -0.13 -0.03 -0.03 -0.03 -0.02 21 6 -0.10 -0.00 -0.07 -0.16 -0.19 -0.10 0.01 0.09 0.03 22 6 -0.01 -0.01 -0.01 -0.02 0.08 -0.03 0.10 0.00 -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 -0.06 -0.01 0.04 -0.04 0.05 0.00 -0.12 25 6 -0.01 0.04 -0.01 0.14 0.01 0.12 0.03 0.02 -0.01 26 6 0.04 -0.22 -0.04 -0.02 0.03 -0.02 0.02 -0.01 -0.07 27 6 0.07 -0.27 -0.06 0.01 0.05 -0.03 0.10 0.02 -0.11 28 6 0.02 -0.13 -0.01 -0.01 0.02 -0.00 0.04 -0.01 -0.02 29 6 0.06 -0.19 -0.03 0.02 0.04 -0.01 0.13 0.02 -0.05 30 6 0.02 -0.08 -0.00 0.01 0.02 0.00 0.10 0.01 -0.01 31 6 -0.02 0.16 0.05 0.03 -0.01 0.03 0.14 0.03 0.09 32 1 -0.01 0.05 -0.01 0.00 -0.05 -0.04 0.03 0.04 0.18 33 1 -0.01 0.06 0.03 0.02 -0.07 0.01 -0.12 -0.04 0.10 34 1 -0.01 0.06 0.02 0.03 -0.08 0.02 -0.17 -0.00 0.03 35 1 -0.05 0.06 -0.02 -0.03 -0.01 -0.06 -0.21 -0.14 0.06 36 1 -0.05 0.09 -0.01 -0.02 -0.03 -0.04 -0.15 -0.17 0.28 37 1 -0.06 0.05 -0.04 -0.00 -0.03 -0.07 -0.05 -0.06 0.20 38 1 0.03 0.07 0.04 0.07 0.01 0.06 -0.07 -0.05 0.04 39 1 -0.04 0.13 0.04 0.05 -0.23 -0.05 -0.01 -0.09 0.03 40 1 0.05 -0.10 0.01 -0.06 0.22 0.07 -0.14 0.03 -0.03 41 1 -0.02 0.05 0.04 0.04 -0.23 -0.05 0.00 -0.03 -0.03 42 1 -0.16 -0.03 -0.11 -0.32 -0.30 -0.23 0.01 0.15 0.06 43 1 -0.02 0.04 0.00 -0.03 0.14 -0.02 0.13 -0.01 -0.14 44 1 0.02 0.05 -0.00 0.25 0.09 0.20 0.07 -0.00 -0.03 45 1 0.03 -0.23 -0.04 -0.03 0.02 -0.02 -0.02 -0.02 -0.08 46 1 0.09 -0.32 -0.08 0.02 0.06 -0.05 0.13 0.03 -0.15 47 1 0.00 -0.07 0.00 -0.02 0.00 0.01 0.02 -0.02 0.02 48 1 0.06 -0.17 -0.03 0.04 0.04 -0.01 0.18 0.03 -0.05 10 11 12 A A A Frequencies -- 93.2593 119.4014 138.8698 Red. masses -- 5.8953 4.2074 8.4250 Frc consts -- 0.0302 0.0353 0.0957 IR Inten -- 3.3961 3.3212 6.0837 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 -0.00 0.00 0.05 2 9 -0.03 -0.02 -0.03 0.09 -0.01 -0.07 0.17 -0.08 -0.03 3 9 -0.10 0.13 0.05 -0.01 -0.01 0.04 0.06 0.14 0.10 4 8 -0.07 0.03 -0.04 0.02 -0.07 -0.12 0.09 0.07 0.07 5 7 -0.11 -0.01 -0.05 -0.01 0.02 -0.07 -0.11 0.03 -0.02 6 7 0.05 0.10 0.07 -0.01 0.04 0.02 -0.05 -0.08 0.00 7 7 -0.02 0.05 0.01 0.00 0.15 0.02 -0.06 0.03 -0.01 8 7 0.04 0.10 0.05 -0.04 -0.01 0.12 -0.01 0.11 0.00 9 7 -0.07 0.11 -0.13 -0.00 0.01 0.01 0.08 -0.10 0.31 10 6 -0.04 -0.02 -0.04 0.01 0.00 -0.08 0.04 0.02 0.02 11 6 0.06 0.03 -0.03 -0.02 0.02 0.06 -0.00 0.00 0.02 12 6 -0.12 -0.01 -0.04 0.04 0.05 -0.13 -0.08 0.04 0.03 13 6 -0.02 -0.11 -0.05 0.01 0.00 -0.08 0.09 -0.05 -0.03 14 6 0.21 0.08 -0.06 -0.09 -0.17 0.20 0.06 0.07 -0.03 15 6 0.03 0.08 0.04 -0.01 0.03 0.03 -0.04 -0.04 0.05 16 6 -0.03 -0.04 -0.03 0.04 -0.01 -0.06 0.12 -0.05 -0.01 17 6 -0.02 -0.19 -0.07 -0.02 0.02 -0.06 0.12 -0.15 -0.06 18 6 0.05 0.01 0.08 -0.00 0.00 0.01 -0.04 -0.07 -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 -0.03 0.02 -0.02 0.11 -0.16 -0.03 21 6 -0.07 0.03 -0.03 -0.04 -0.08 -0.02 -0.08 0.08 -0.01 22 6 0.03 -0.06 0.05 0.01 -0.03 0.00 0.00 -0.04 -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 -0.09 -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 0.04 -0.00 -0.00 0.00 -0.10 -0.00 -0.10 27 6 0.04 -0.07 0.06 -0.00 -0.00 0.00 -0.13 -0.01 -0.09 28 6 0.07 -0.05 0.01 -0.00 -0.01 0.00 -0.12 0.04 -0.11 29 6 0.03 -0.08 0.03 -0.00 -0.01 0.00 -0.14 0.04 -0.11 30 6 0.04 -0.05 0.01 -0.00 -0.01 0.00 -0.14 0.05 -0.11 31 6 -0.00 0.02 -0.05 -0.00 -0.00 0.00 -0.07 -0.01 0.02 32 1 0.06 -0.04 -0.08 -0.03 0.15 0.13 -0.04 -0.02 -0.04 33 1 -0.12 -0.00 0.01 0.04 0.08 -0.20 -0.10 0.08 0.11 34 1 -0.15 -0.02 -0.06 0.12 0.04 -0.10 -0.14 0.04 0.01 35 1 0.23 0.16 0.00 -0.12 -0.31 0.10 0.12 0.10 0.04 36 1 0.25 0.02 -0.13 -0.12 -0.22 0.28 0.09 0.09 -0.11 37 1 0.26 0.10 -0.06 -0.10 -0.13 0.34 0.04 0.05 -0.05 38 1 -0.08 0.03 -0.02 0.06 -0.08 -0.16 0.04 0.06 0.06 39 1 -0.01 -0.26 -0.09 -0.05 0.03 -0.08 0.13 -0.21 -0.07 40 1 -0.07 0.13 0.04 0.07 -0.04 -0.00 0.10 0.06 0.05 41 1 -0.03 -0.19 -0.05 -0.07 0.03 -0.00 0.10 -0.22 -0.04 42 1 -0.12 0.00 -0.06 -0.04 -0.20 -0.07 -0.10 0.09 -0.02 43 1 0.03 -0.14 0.05 0.03 -0.05 -0.01 0.02 -0.03 -0.03 44 1 0.15 0.16 0.12 -0.01 0.23 0.24 0.05 0.09 0.02 45 1 0.10 -0.03 0.05 -0.00 0.00 0.00 -0.08 -0.01 -0.10 46 1 0.03 -0.08 0.08 -0.01 -0.00 0.00 -0.14 -0.02 -0.08 47 1 0.09 -0.04 -0.01 -0.00 -0.01 0.00 -0.12 0.06 -0.12 48 1 0.00 -0.09 0.03 -0.00 -0.01 0.00 -0.16 0.05 -0.11 13 14 15 A A A Frequencies -- 144.9992 158.6745 182.7076 Red. masses -- 8.1418 6.0826 6.9527 Frc consts -- 0.1009 0.0902 0.1367 IR Inten -- 8.9337 4.0850 2.4519 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.07 0.03 0.05 0.04 0.11 -0.02 0.03 -0.01 2 9 -0.02 0.02 0.00 -0.10 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 -0.12 0.03 -0.06 5 7 0.10 -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 -0.00 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 0.02 0.20 0.28 0.11 -0.14 0.11 -0.01 -0.03 -0.00 10 6 -0.00 -0.02 -0.02 -0.02 -0.02 -0.03 -0.01 0.07 0.02 11 6 0.01 0.00 0.01 0.03 -0.00 0.01 -0.01 0.08 0.01 12 6 0.08 -0.03 -0.02 0.04 0.01 -0.07 0.19 0.10 -0.03 13 6 -0.01 0.01 0.01 -0.05 0.01 0.00 -0.02 -0.01 0.09 14 6 0.17 0.03 0.00 0.22 0.07 -0.03 -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 -0.02 0.01 -0.00 -0.07 0.02 -0.00 -0.04 -0.09 0.04 17 6 -0.02 0.05 0.01 -0.09 0.09 0.03 0.04 -0.15 0.04 18 6 -0.07 0.24 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 -0.02 0.06 0.01 -0.09 0.11 0.02 0.07 -0.19 -0.03 21 6 0.07 -0.07 0.02 0.02 -0.05 -0.02 0.16 -0.00 0.03 22 6 -0.00 0.11 0.03 0.09 -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 -0.07 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 -0.03 0.00 -0.07 0.03 -0.01 -0.04 -0.01 -0.02 0.00 27 6 -0.08 -0.01 -0.05 -0.02 -0.03 -0.02 -0.01 -0.02 -0.00 28 6 -0.01 -0.17 -0.13 -0.01 0.12 -0.06 -0.02 0.02 0.01 29 6 -0.05 -0.17 -0.12 -0.06 0.10 -0.04 -0.01 0.02 0.01 30 6 -0.03 -0.21 -0.14 -0.05 0.14 -0.06 -0.02 0.03 0.01 31 6 -0.02 -0.06 -0.01 -0.01 0.05 -0.02 -0.02 0.01 0.01 32 1 -0.02 -0.04 -0.03 -0.01 -0.06 -0.06 -0.01 0.09 0.03 33 1 0.09 -0.06 -0.07 0.05 0.00 -0.14 0.23 0.00 -0.17 34 1 0.12 -0.03 -0.00 0.10 0.02 -0.04 0.27 0.15 0.03 35 1 0.25 0.06 0.09 0.39 0.10 0.12 -0.09 0.07 -0.01 36 1 0.22 0.01 -0.12 0.30 0.13 -0.24 -0.06 0.05 0.07 37 1 0.15 0.03 0.03 0.14 0.03 -0.02 -0.02 0.08 0.01 38 1 0.01 -0.04 -0.03 -0.03 -0.06 -0.09 -0.08 0.04 -0.06 39 1 -0.02 0.07 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 -0.02 0.08 0.01 -0.09 0.17 0.03 0.13 -0.26 -0.06 42 1 0.10 -0.07 0.02 0.04 -0.10 -0.03 0.25 -0.04 0.06 43 1 0.03 0.04 -0.01 0.10 -0.14 0.01 0.00 -0.09 -0.02 44 1 -0.04 -0.08 -0.02 -0.03 0.06 0.06 -0.28 -0.04 -0.07 45 1 -0.02 0.06 -0.06 0.07 -0.03 -0.05 -0.01 -0.02 0.00 46 1 -0.11 0.04 -0.02 -0.03 -0.07 -0.00 -0.01 -0.03 -0.00 47 1 0.02 -0.22 -0.16 -0.01 0.17 -0.08 -0.02 0.03 0.01 48 1 -0.06 -0.23 -0.13 -0.11 0.13 -0.04 -0.01 0.03 0.01 16 17 18 A A A Frequencies -- 196.7675 214.1352 223.8005 Red. masses -- 6.1340 4.0989 1.8570 Frc consts -- 0.1399 0.1107 0.0548 IR Inten -- 2.1743 4.4194 0.0300 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.06 -0.02 0.06 0.04 0.02 -0.03 0.04 -0.04 2 9 -0.11 -0.04 0.16 0.02 0.01 0.00 -0.01 0.02 0.05 3 9 0.09 0.03 -0.11 0.02 0.01 0.00 0.05 0.01 -0.03 4 8 -0.02 -0.13 -0.03 0.01 -0.04 0.01 -0.02 -0.01 -0.02 5 7 -0.10 0.01 -0.17 0.00 -0.01 0.00 -0.03 -0.04 -0.03 6 7 0.01 -0.09 -0.03 -0.10 0.04 -0.04 0.00 0.08 -0.02 7 7 -0.08 0.13 -0.09 0.00 -0.01 0.00 -0.01 -0.03 -0.01 8 7 -0.01 0.08 0.07 0.00 -0.01 0.00 0.02 -0.00 0.01 9 7 -0.02 0.05 -0.01 -0.12 -0.01 -0.13 -0.02 -0.03 0.01 10 6 0.03 -0.06 0.04 -0.00 -0.01 0.01 0.00 -0.02 -0.00 11 6 0.02 -0.09 -0.02 -0.02 0.00 0.04 0.02 0.01 -0.01 12 6 0.03 0.08 -0.09 0.00 -0.00 0.00 0.00 -0.01 -0.01 13 6 0.02 -0.05 0.14 0.01 -0.00 0.00 0.01 -0.02 0.03 14 6 -0.01 0.02 -0.12 0.16 0.02 0.04 0.06 -0.02 0.03 15 6 0.02 -0.13 -0.03 -0.05 0.05 0.05 0.00 0.08 -0.02 16 6 -0.02 -0.04 0.12 0.01 -0.00 0.00 0.01 -0.01 0.04 17 6 0.08 0.01 0.14 0.02 0.01 0.00 0.03 0.01 0.04 18 6 -0.02 0.04 -0.00 -0.06 -0.00 -0.13 -0.00 -0.01 -0.01 19 6 -0.01 -0.02 0.03 0.02 -0.01 0.00 0.02 -0.02 0.01 20 6 0.10 0.06 0.07 0.02 0.01 0.00 0.04 0.04 0.03 21 6 -0.06 -0.02 -0.08 0.00 -0.01 0.00 -0.01 -0.03 -0.01 22 6 -0.02 0.11 0.01 0.05 -0.03 -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 -0.02 0.03 0.00 -0.15 -0.04 -0.02 -0.01 -0.03 0.00 27 6 -0.00 0.03 -0.00 0.02 0.01 -0.10 -0.02 -0.03 -0.00 28 6 0.00 -0.04 0.01 -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 -0.01 0.14 -0.04 0.02 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 0.15 -0.03 0.01 0.00 0.01 0.02 -0.01 -0.01 35 1 0.14 0.01 -0.00 0.45 -0.05 0.24 -0.35 0.19 -0.19 36 1 0.01 0.22 -0.24 0.26 0.16 -0.25 0.01 -0.47 0.34 37 1 -0.18 -0.07 -0.17 -0.06 -0.05 0.14 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 0.00 0.04 0.02 0.06 40 1 -0.06 -0.03 -0.02 0.01 -0.01 -0.00 -0.00 -0.02 -0.00 41 1 0.14 0.10 0.06 0.01 0.02 0.01 0.04 0.07 0.03 42 1 -0.06 -0.10 -0.12 0.00 -0.01 0.00 -0.02 -0.03 -0.02 43 1 -0.04 0.21 0.03 0.11 -0.08 -0.18 -0.01 -0.12 -0.03 44 1 0.01 0.27 0.16 0.00 -0.01 0.01 0.04 0.01 0.03 45 1 -0.02 0.03 0.00 -0.26 -0.06 -0.03 -0.02 -0.04 0.00 46 1 -0.00 0.05 -0.01 0.08 0.04 -0.19 -0.02 -0.04 0.00 47 1 0.00 -0.06 0.01 -0.16 -0.06 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 -- 235.8811 237.6381 276.5318 Red. masses -- 7.5237 2.0407 5.7146 Frc consts -- 0.2466 0.0679 0.2575 IR Inten -- 0.9868 0.2842 0.8456 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 0.03 -0.09 2 9 0.07 -0.30 -0.06 0.02 -0.00 -0.04 -0.07 -0.01 0.01 3 9 0.07 -0.21 -0.07 -0.03 -0.02 0.02 -0.04 -0.04 0.02 4 8 -0.00 -0.02 -0.01 0.02 -0.01 0.02 0.03 0.09 0.03 5 7 -0.02 -0.02 -0.02 0.03 0.03 -0.01 0.04 0.08 0.06 6 7 -0.00 0.03 0.00 -0.02 -0.08 0.01 0.13 -0.17 -0.10 7 7 -0.01 -0.01 -0.01 0.00 0.04 -0.01 0.01 0.07 0.03 8 7 0.01 0.00 0.01 -0.02 -0.00 0.00 -0.05 0.04 -0.03 9 7 -0.00 -0.01 0.00 -0.03 0.02 -0.02 -0.11 0.06 0.07 10 6 0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.03 0.01 -0.01 11 6 0.00 0.00 -0.00 -0.01 -0.03 0.02 0.09 -0.01 -0.04 12 6 -0.01 -0.01 -0.01 0.01 0.02 -0.01 -0.01 0.02 0.03 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 -0.17 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 -0.08 -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 -0.03 -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 0.08 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 -0.04 0.12 0.07 27 6 -0.00 -0.01 -0.00 0.00 0.03 -0.02 -0.08 0.11 0.05 28 6 -0.00 0.00 0.00 -0.02 -0.02 0.02 -0.02 -0.03 0.02 29 6 -0.00 0.00 0.00 0.03 -0.00 0.00 -0.07 -0.02 0.01 30 6 -0.01 0.01 0.00 0.02 -0.04 0.02 -0.05 -0.16 -0.01 31 6 -0.01 0.01 0.00 0.01 -0.03 0.02 -0.08 -0.15 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 0.01 0.01 35 1 0.02 -0.02 0.01 -0.45 0.36 -0.24 0.24 -0.28 0.08 36 1 0.03 -0.03 0.01 -0.09 -0.30 0.26 0.24 -0.31 0.04 37 1 0.04 -0.00 0.03 0.46 0.20 -0.27 0.23 -0.09 0.30 38 1 -0.00 -0.02 -0.03 0.02 -0.01 0.01 -0.02 0.09 0.05 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 0.01 0.04 -0.00 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 0.02 -0.01 -0.06 0.20 0.08 46 1 -0.00 -0.02 0.00 0.01 0.05 -0.04 -0.12 0.16 0.11 47 1 -0.00 0.01 -0.00 -0.03 -0.04 0.04 0.01 -0.03 -0.02 48 1 -0.01 0.00 0.00 0.05 -0.00 0.01 -0.07 -0.02 0.01 22 23 24 A A A Frequencies -- 281.4429 283.5491 298.1592 Red. masses -- 6.8172 5.5613 8.6968 Frc consts -- 0.3182 0.2634 0.4555 IR Inten -- 0.3999 0.7383 5.7390 Atom AN X Y Z X Y Z X Y Z 1 16 0.10 -0.09 -0.08 0.18 0.07 0.01 -0.04 0.07 -0.07 2 9 -0.05 0.00 -0.01 -0.01 -0.00 0.01 -0.20 -0.05 -0.00 3 9 -0.04 -0.03 0.02 0.00 0.01 -0.01 -0.10 -0.05 0.16 4 8 0.06 0.03 0.04 -0.06 0.06 -0.08 0.43 -0.13 0.24 5 7 0.03 0.06 0.02 -0.06 -0.10 -0.05 0.05 -0.01 -0.14 6 7 0.05 0.07 -0.03 0.09 0.04 -0.01 0.01 0.12 -0.02 7 7 0.01 0.06 0.01 -0.01 -0.09 -0.03 -0.00 0.07 -0.11 8 7 -0.04 0.02 -0.01 0.06 -0.03 0.02 0.02 -0.06 0.07 9 7 -0.06 -0.17 0.02 -0.15 -0.03 0.08 -0.01 0.00 0.02 10 6 0.03 -0.01 0.01 0.02 0.03 -0.03 0.07 -0.03 0.08 11 6 0.06 -0.03 -0.02 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 0.06 -0.08 0.01 -0.21 0.12 -0.06 -0.04 0.12 -0.04 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 0.01 0.16 0.01 0.08 0.00 -0.01 0.01 -0.00 -0.01 19 6 -0.02 0.01 -0.01 0.00 0.00 -0.00 -0.01 0.00 -0.06 20 6 -0.03 0.02 -0.00 0.00 -0.01 -0.00 -0.04 -0.03 -0.03 21 6 0.01 0.05 0.01 -0.01 -0.08 -0.03 0.07 -0.10 -0.06 22 6 -0.01 0.33 0.05 0.16 -0.03 -0.02 0.00 -0.12 -0.05 23 6 -0.04 0.00 -0.01 0.00 -0.00 -0.00 -0.06 -0.02 -0.03 24 6 0.03 -0.10 -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 -0.21 0.00 -0.02 0.01 0.07 0.01 0.01 0.02 27 6 0.00 -0.21 -0.02 -0.07 -0.00 0.04 -0.01 0.00 0.02 28 6 -0.04 0.00 0.03 -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 -0.12 0.19 0.06 -0.12 -0.06 0.04 -0.01 -0.01 -0.01 31 6 -0.13 0.15 0.06 -0.15 -0.06 0.05 -0.02 -0.01 -0.01 32 1 0.07 -0.02 0.00 0.07 0.11 0.03 0.05 -0.06 0.07 33 1 -0.00 -0.02 0.06 0.00 0.03 -0.05 0.01 -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 0.09 -0.13 0.01 -0.18 0.02 -0.08 -0.03 0.19 0.01 36 1 0.07 -0.09 -0.00 -0.29 0.41 0.01 -0.05 0.21 -0.05 37 1 0.04 -0.07 0.08 -0.44 -0.02 -0.16 -0.08 0.06 -0.16 38 1 0.02 0.02 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 0.02 -0.00 0.00 0.01 -0.00 0.02 0.00 -0.03 41 1 -0.03 0.03 -0.00 0.01 -0.01 -0.00 -0.01 -0.03 -0.04 42 1 0.03 0.06 0.02 -0.03 -0.09 -0.04 0.12 -0.21 -0.08 43 1 -0.03 0.45 0.07 0.19 -0.06 -0.06 0.00 -0.24 -0.06 44 1 -0.07 0.01 -0.03 0.11 -0.01 0.05 -0.08 0.12 0.11 45 1 0.05 -0.37 -0.02 -0.04 0.02 0.07 0.01 0.03 0.02 46 1 0.01 -0.32 -0.01 -0.11 -0.01 0.10 -0.02 0.01 0.04 47 1 -0.02 0.01 0.01 -0.01 -0.01 -0.00 0.01 0.01 -0.02 48 1 -0.03 -0.03 0.01 -0.08 -0.01 0.02 -0.03 0.00 0.00 25 26 27 A A A Frequencies -- 314.9899 335.3647 353.5872 Red. masses -- 7.6527 7.0255 4.4256 Frc consts -- 0.4474 0.4655 0.3260 IR Inten -- 2.1699 12.1057 3.4603 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 0.09 -0.04 0.07 -0.02 -0.04 3 9 0.01 -0.02 0.14 -0.02 0.03 -0.21 -0.09 0.08 -0.09 4 8 -0.00 0.40 -0.02 -0.04 0.20 0.23 0.07 0.00 0.02 5 7 -0.02 -0.10 -0.13 0.09 -0.02 -0.19 -0.10 -0.09 -0.02 6 7 -0.05 -0.06 0.04 0.00 0.01 -0.01 0.02 -0.07 -0.03 7 7 -0.02 -0.05 -0.10 0.01 0.09 -0.16 -0.04 -0.11 0.00 8 7 0.08 -0.06 0.04 0.04 -0.10 0.07 0.05 0.02 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 -0.05 0.04 0.16 0.09 -0.01 13 6 0.05 0.05 0.01 -0.05 -0.07 0.01 -0.05 0.19 0.07 14 6 0.02 -0.09 0.06 0.01 -0.04 0.03 0.08 0.04 0.08 15 6 -0.04 -0.05 0.05 0.00 0.01 -0.01 0.01 -0.00 -0.01 16 6 0.03 0.02 0.00 -0.04 -0.03 0.02 -0.04 0.07 0.01 17 6 0.02 0.03 0.01 -0.04 -0.04 0.02 -0.07 0.09 0.06 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 -0.09 -0.03 0.09 -0.05 -0.06 0.02 20 6 0.03 -0.01 -0.03 -0.05 0.00 0.09 -0.02 -0.17 0.01 21 6 0.03 -0.13 -0.07 0.13 -0.15 -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 -0.06 -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 0.05 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 0.16 0.16 0.30 -0.29 34 1 -0.07 -0.06 -0.09 -0.28 0.14 0.03 0.46 0.07 0.11 35 1 -0.00 -0.20 -0.02 0.08 -0.08 0.06 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 0.21 -0.06 -0.06 0.06 0.16 0.09 0.13 38 1 -0.12 0.40 0.17 -0.23 0.17 0.24 0.10 0.00 -0.01 39 1 0.03 0.05 0.02 -0.06 -0.03 0.01 -0.11 0.14 0.04 40 1 0.05 0.03 -0.05 -0.07 -0.01 0.12 -0.00 -0.08 0.05 41 1 0.06 -0.02 -0.05 -0.09 0.02 0.11 0.01 -0.28 -0.02 42 1 0.05 -0.19 -0.09 0.21 -0.28 -0.11 -0.13 -0.02 -0.04 43 1 -0.03 0.11 0.04 0.00 -0.02 -0.01 -0.05 0.14 0.04 44 1 0.05 0.05 0.08 -0.13 0.14 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 0.05 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 0.01 -0.00 48 1 0.08 0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 28 29 30 A A A Frequencies -- 382.9688 395.1229 406.8542 Red. masses -- 6.3177 5.1283 2.8933 Frc consts -- 0.5459 0.4717 0.2822 IR Inten -- 0.8832 6.1946 0.3032 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.03 0.09 -0.06 -0.06 -0.05 0.01 -0.00 0.00 2 9 -0.00 -0.00 0.06 -0.00 0.02 0.00 -0.00 -0.01 0.02 3 9 -0.07 0.01 -0.21 -0.01 -0.07 -0.06 0.01 0.02 -0.02 4 8 0.24 0.09 -0.04 0.04 0.01 -0.03 0.03 -0.02 -0.04 5 7 -0.03 0.03 0.08 -0.01 -0.02 0.02 0.01 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 -0.00 -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 0.00 0.01 -0.03 11 6 0.07 -0.04 -0.15 0.03 0.16 0.13 -0.00 0.02 -0.01 12 6 0.08 0.02 -0.05 0.04 0.04 -0.04 -0.06 -0.03 -0.00 13 6 0.06 -0.08 -0.01 0.07 -0.19 -0.05 -0.00 0.03 0.00 14 6 -0.07 -0.15 -0.13 -0.01 0.22 0.15 0.00 0.01 0.00 15 6 0.00 -0.02 0.01 0.03 0.04 0.02 -0.00 0.01 0.00 16 6 0.02 -0.04 0.03 0.03 -0.09 -0.03 0.01 0.01 0.01 17 6 -0.05 -0.09 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 0.02 0.00 -0.01 0.02 20 6 -0.09 0.01 0.14 -0.06 0.16 0.07 -0.00 -0.03 0.01 21 6 -0.05 0.09 0.04 -0.01 -0.02 0.01 0.01 -0.00 0.00 22 6 0.03 -0.10 0.02 -0.06 0.09 0.05 0.00 0.00 0.00 23 6 -0.12 -0.01 0.09 -0.06 0.12 0.05 0.01 -0.02 0.01 24 6 -0.03 0.01 -0.05 -0.02 -0.02 -0.04 -0.00 -0.00 -0.00 25 6 -0.00 -0.00 -0.02 0.03 -0.04 0.00 -0.01 -0.00 0.00 26 6 -0.04 -0.01 -0.04 -0.04 -0.01 -0.04 0.04 -0.18 -0.03 27 6 0.00 -0.01 -0.06 -0.01 0.04 -0.04 -0.05 0.20 0.03 28 6 -0.02 -0.02 -0.00 -0.03 0.02 0.00 -0.05 0.19 0.03 29 6 0.02 0.01 -0.02 0.02 0.01 -0.02 0.04 -0.18 -0.03 30 6 0.01 0.01 0.01 0.01 -0.02 0.00 0.00 -0.01 -0.00 31 6 0.02 0.02 0.03 0.03 -0.03 0.02 0.00 -0.02 -0.00 32 1 0.00 0.00 -0.18 0.03 0.22 0.16 -0.01 0.03 -0.01 33 1 0.06 0.11 -0.11 0.05 0.08 -0.14 -0.07 -0.08 0.15 34 1 0.18 -0.08 -0.04 0.15 -0.00 -0.00 -0.19 -0.06 -0.08 35 1 -0.12 -0.29 -0.25 -0.01 0.27 0.18 -0.01 0.00 -0.00 36 1 -0.13 -0.10 -0.00 -0.01 0.26 0.14 0.00 -0.01 0.01 37 1 -0.13 -0.16 -0.09 -0.01 0.20 0.08 0.01 0.02 0.01 38 1 0.20 0.09 -0.01 0.02 0.01 -0.05 0.07 -0.01 -0.04 39 1 -0.10 -0.11 -0.02 0.04 -0.30 -0.08 -0.03 0.05 0.01 40 1 0.03 -0.02 0.17 0.02 -0.00 0.03 0.01 0.00 0.03 41 1 -0.12 0.05 0.16 -0.09 0.27 0.10 -0.01 -0.05 0.01 42 1 -0.08 0.16 0.06 -0.01 -0.01 0.01 0.02 -0.01 0.00 43 1 0.06 -0.20 -0.01 -0.12 0.19 0.11 -0.01 0.05 0.01 44 1 0.02 -0.05 -0.07 0.05 -0.04 -0.00 -0.02 -0.01 -0.00 45 1 -0.08 -0.00 -0.04 -0.06 -0.02 -0.04 0.10 -0.42 -0.07 46 1 0.03 -0.02 -0.09 0.00 0.08 -0.06 -0.09 0.40 0.07 47 1 -0.04 -0.05 0.03 -0.06 0.04 0.03 -0.10 0.41 0.07 48 1 0.05 0.02 -0.01 0.05 0.01 -0.02 0.10 -0.42 -0.07 31 32 33 A A A Frequencies -- 408.8076 442.7977 467.0450 Red. masses -- 2.7735 5.8337 5.1488 Frc consts -- 0.2731 0.6739 0.6617 IR Inten -- 1.5732 0.2905 0.6895 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.03 0.01 -0.08 -0.01 -0.02 -0.03 0.03 -0.01 2 9 0.01 0.01 -0.05 0.03 0.02 -0.04 0.00 0.01 -0.01 3 9 -0.02 -0.05 0.07 -0.03 0.01 0.05 -0.02 0.00 -0.00 4 8 -0.08 0.05 0.11 -0.08 -0.06 0.02 -0.02 -0.01 -0.03 5 7 -0.04 -0.02 -0.00 0.01 0.01 -0.01 0.00 -0.00 -0.00 6 7 -0.02 0.05 0.01 0.20 0.06 0.14 0.06 -0.11 -0.01 7 7 -0.02 -0.01 0.00 -0.00 0.02 -0.01 0.00 -0.00 -0.00 8 7 0.01 0.03 -0.01 -0.00 0.00 0.01 0.00 -0.01 0.00 9 7 0.00 -0.00 0.00 -0.06 0.01 -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 -0.02 0.03 0.02 0.04 12 6 0.16 0.07 0.01 -0.01 -0.00 0.05 -0.01 0.00 0.01 13 6 0.01 -0.06 0.00 -0.01 0.01 0.03 0.02 -0.01 0.00 14 6 -0.01 -0.06 -0.04 -0.03 -0.03 -0.03 0.01 0.04 0.04 15 6 0.00 -0.03 -0.00 0.14 0.04 -0.01 0.04 -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 0.10 0.04 -0.00 0.02 0.01 18 6 -0.01 0.02 -0.00 0.12 -0.02 0.17 0.01 0.06 0.04 19 6 -0.01 0.01 -0.06 -0.02 0.03 -0.03 -0.00 0.01 -0.00 20 6 0.01 0.07 -0.03 0.03 -0.05 -0.04 0.00 -0.02 0.00 21 6 -0.04 0.01 -0.01 0.01 -0.00 -0.01 0.00 -0.01 -0.00 22 6 0.01 -0.05 -0.02 0.01 -0.01 0.20 0.03 -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 -0.02 -0.04 -0.17 -0.08 0.31 0.03 25 6 0.02 0.01 -0.00 -0.01 0.02 0.00 0.00 -0.00 0.00 26 6 0.02 -0.07 -0.01 -0.11 -0.00 -0.13 -0.02 0.02 -0.02 27 6 -0.01 0.06 0.02 -0.01 0.04 -0.20 -0.01 0.04 -0.03 28 6 -0.01 0.06 0.01 -0.09 0.01 0.01 0.03 -0.18 -0.03 29 6 0.01 -0.07 -0.01 0.05 0.06 -0.09 0.05 -0.18 -0.05 30 6 -0.00 0.01 -0.00 -0.00 -0.03 0.03 -0.03 0.10 0.02 31 6 -0.00 0.01 -0.00 0.04 -0.07 0.13 -0.06 0.29 0.07 32 1 0.03 -0.11 -0.01 0.22 -0.05 0.02 0.03 0.04 0.05 33 1 0.19 0.23 -0.42 -0.02 -0.02 0.11 -0.02 -0.01 0.08 34 1 0.53 0.17 0.22 -0.08 0.03 0.04 -0.08 -0.01 -0.02 35 1 0.01 -0.07 -0.03 -0.07 -0.13 -0.12 -0.00 0.06 0.05 36 1 -0.01 -0.02 -0.05 -0.10 0.09 0.08 0.01 0.05 0.05 37 1 -0.04 -0.08 -0.06 -0.13 -0.08 -0.05 0.02 0.04 0.02 38 1 -0.19 0.04 0.13 -0.10 -0.07 -0.02 0.01 -0.00 -0.01 39 1 0.07 -0.11 -0.01 -0.02 0.18 0.07 -0.02 0.06 0.02 40 1 -0.04 -0.00 -0.09 -0.06 0.10 -0.04 -0.00 0.05 0.02 41 1 0.04 0.12 -0.04 0.08 -0.06 -0.06 0.01 -0.01 -0.00 42 1 -0.06 0.04 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.00 43 1 0.02 -0.09 -0.03 -0.12 -0.07 0.31 -0.00 -0.16 0.02 44 1 0.06 0.02 0.00 -0.02 0.02 0.01 -0.00 -0.00 0.00 45 1 0.05 -0.15 -0.02 -0.25 0.01 -0.14 0.01 -0.20 -0.05 46 1 -0.03 0.12 0.03 0.02 0.10 -0.26 0.05 -0.17 -0.07 47 1 -0.02 0.12 0.02 -0.15 0.05 0.08 0.09 -0.47 -0.07 48 1 0.03 -0.16 -0.02 0.17 0.14 -0.06 0.14 -0.47 -0.09 34 35 36 A A A Frequencies -- 481.4690 516.5616 526.7511 Red. masses -- 3.0329 6.3348 5.7970 Frc consts -- 0.4142 0.9959 0.9477 IR Inten -- 12.4480 8.6755 36.9847 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 0.02 -0.00 0.02 0.03 -0.00 0.03 0.05 -0.05 0.05 7 7 -0.00 -0.01 -0.02 -0.00 0.00 0.00 0.02 -0.00 0.03 8 7 0.01 -0.01 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.02 9 7 -0.01 -0.01 -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 0.00 -0.04 -0.03 -0.03 0.02 -0.10 0.03 -0.04 12 6 -0.02 0.00 0.04 0.02 0.00 -0.02 -0.01 -0.04 -0.15 13 6 -0.05 0.19 0.05 -0.01 0.04 -0.14 -0.19 -0.02 -0.06 14 6 0.01 -0.03 -0.02 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 15 6 0.01 0.00 -0.01 0.00 0.00 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 0.02 0.02 0.07 23 6 -0.03 0.11 0.03 0.09 -0.05 0.25 0.10 0.03 -0.04 24 6 -0.00 0.02 -0.01 0.01 0.01 -0.02 0.03 0.04 -0.03 25 6 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.02 -0.01 26 6 -0.00 0.00 -0.01 0.01 0.01 -0.01 0.02 0.03 -0.02 27 6 -0.00 0.01 -0.02 0.00 0.01 -0.02 0.01 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 -0.01 -0.01 0.01 31 6 -0.00 0.01 0.02 -0.01 0.00 0.03 -0.04 0.03 0.06 32 1 -0.00 -0.01 -0.04 -0.00 -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 -0.57 34 1 -0.13 -0.01 -0.01 0.19 0.06 0.08 0.33 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 -0.10 -0.06 -0.13 -0.21 -0.04 -0.02 0.03 0.01 0.06 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 -0.15 0.16 -0.07 0.35 -0.17 -0.04 -0.15 41 1 0.00 0.01 0.00 -0.31 -0.15 0.29 -0.21 -0.01 -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 -0.02 -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 0.01 -0.02 0.01 0.02 -0.04 47 1 0.00 -0.02 -0.00 0.01 -0.01 -0.01 0.05 -0.04 -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 -- 536.9171 566.1325 570.0893 Red. masses -- 8.8732 1.4882 2.7245 Frc consts -- 1.5071 0.2810 0.5217 IR Inten -- 12.8732 103.7647 55.0576 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 0.06 -0.13 0.00 0.02 -0.03 0.01 -0.02 0.01 2 9 0.00 -0.01 0.02 0.00 -0.00 -0.00 0.01 0.02 -0.06 3 9 0.03 0.01 0.00 0.00 -0.00 0.00 0.01 -0.01 0.03 4 8 0.01 0.00 0.02 -0.03 0.02 -0.03 -0.00 -0.00 -0.01 5 7 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.01 -0.00 -0.01 6 7 0.05 -0.01 0.04 0.00 0.00 0.02 -0.00 0.01 -0.00 7 7 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 9 7 0.29 0.09 -0.15 -0.02 0.03 0.00 0.02 -0.08 -0.01 10 6 -0.03 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 0.00 -0.00 11 6 0.01 0.00 -0.01 -0.02 -0.05 0.05 -0.00 0.02 -0.03 12 6 -0.00 -0.01 -0.02 -0.00 -0.01 -0.04 -0.01 -0.00 -0.02 13 6 -0.03 0.00 -0.01 -0.01 0.01 0.00 -0.02 -0.01 0.03 14 6 -0.00 -0.01 -0.01 0.00 0.01 0.02 -0.00 -0.02 -0.02 15 6 0.01 0.03 -0.02 0.01 -0.07 0.00 -0.02 0.08 0.00 16 6 -0.01 0.01 0.02 -0.02 0.02 0.01 -0.06 -0.02 -0.02 17 6 -0.02 0.00 -0.02 0.01 -0.01 -0.01 0.05 -0.01 0.03 18 6 -0.08 -0.05 0.11 -0.00 0.04 0.03 0.01 -0.06 -0.02 19 6 -0.00 -0.01 0.01 -0.01 -0.02 0.00 -0.07 -0.02 0.01 20 6 -0.02 0.00 -0.02 0.00 0.00 0.00 0.05 0.01 0.03 21 6 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.01 0.01 22 6 0.06 -0.01 0.13 0.02 -0.03 0.01 -0.01 0.05 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 0.03 0.00 0.02 -0.10 -0.02 25 6 0.00 -0.00 -0.00 -0.02 -0.00 -0.01 -0.01 -0.00 -0.01 26 6 -0.26 -0.05 -0.01 0.01 -0.02 -0.01 -0.01 0.06 0.01 27 6 -0.17 -0.06 0.14 0.01 -0.02 -0.01 -0.02 0.06 0.01 28 6 -0.24 -0.06 -0.04 -0.00 0.02 -0.01 0.01 -0.04 -0.00 29 6 -0.13 -0.06 0.15 -0.00 0.02 -0.01 0.01 -0.04 0.00 30 6 0.08 0.02 -0.04 -0.02 0.05 0.00 0.04 -0.15 -0.02 31 6 0.28 0.09 -0.06 0.03 -0.09 0.02 -0.06 0.22 0.02 32 1 0.03 -0.01 0.00 -0.03 -0.04 0.05 0.01 -0.01 -0.03 33 1 0.00 -0.01 -0.08 -0.01 -0.00 -0.04 -0.01 0.01 -0.02 34 1 0.05 0.00 0.00 0.01 -0.02 -0.04 0.01 -0.01 -0.02 35 1 -0.01 -0.02 -0.02 0.02 0.10 0.08 -0.00 -0.07 -0.05 36 1 -0.01 0.01 0.00 0.02 0.02 -0.03 -0.01 -0.02 -0.01 37 1 -0.01 -0.01 -0.01 0.03 0.00 -0.04 -0.02 -0.02 0.02 38 1 -0.04 -0.01 -0.01 0.77 0.19 0.51 0.62 0.13 0.36 39 1 -0.01 -0.01 -0.02 0.04 -0.01 0.02 0.09 0.00 0.08 40 1 -0.02 -0.02 -0.02 -0.00 -0.06 -0.01 -0.09 -0.03 -0.01 41 1 -0.04 -0.01 -0.02 -0.00 -0.00 0.00 0.08 0.01 0.02 42 1 0.00 0.01 0.01 0.03 0.02 0.03 0.03 0.01 0.02 43 1 0.03 -0.01 0.15 0.00 -0.08 0.02 -0.01 0.09 0.01 44 1 0.00 -0.00 -0.00 -0.03 -0.01 -0.02 -0.02 -0.01 -0.01 45 1 -0.18 -0.03 -0.00 0.03 -0.10 -0.02 -0.08 0.31 0.05 46 1 -0.13 -0.03 0.08 0.02 -0.10 -0.02 -0.07 0.30 0.05 47 1 -0.36 -0.12 0.13 0.02 -0.04 -0.02 -0.04 0.18 0.04 48 1 -0.32 -0.11 0.12 0.01 -0.04 -0.02 -0.04 0.16 0.03 40 41 42 A A A Frequencies -- 577.2367 579.8356 606.5905 Red. masses -- 7.0738 4.6251 3.6909 Frc consts -- 1.3887 0.9162 0.8002 IR Inten -- 0.4974 9.6195 24.3228 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 -0.04 0.08 2 9 -0.00 0.00 -0.01 0.02 0.04 -0.12 -0.04 -0.02 0.08 3 9 -0.01 -0.00 0.00 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 0.01 -0.01 0.02 9 7 -0.07 -0.00 -0.14 0.00 0.06 0.00 0.02 0.01 -0.01 10 6 0.00 0.01 0.00 -0.04 0.03 -0.01 -0.00 0.01 0.08 11 6 -0.02 0.01 -0.01 0.02 0.12 -0.12 0.08 0.03 -0.05 12 6 0.00 0.01 0.01 -0.02 0.01 -0.03 0.03 0.07 0.11 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 -0.00 -0.00 -0.03 -0.05 0.00 -0.04 -0.05 15 6 -0.02 0.01 -0.01 -0.03 0.19 -0.02 0.03 0.18 -0.03 16 6 0.00 -0.02 -0.01 -0.15 -0.07 -0.02 0.14 -0.03 -0.02 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 -0.00 0.01 -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 -0.02 -0.02 22 6 -0.02 0.01 -0.04 -0.01 0.02 -0.02 -0.03 0.03 -0.04 23 6 -0.01 0.00 -0.00 0.03 0.02 -0.01 -0.03 0.06 0.04 24 6 0.07 -0.02 0.13 -0.04 0.12 0.03 -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 0.01 -0.01 0.01 0.02 28 6 -0.12 0.00 -0.20 -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 -0.01 -0.16 -0.03 0.15 0.02 -0.01 0.04 0.00 31 6 0.22 -0.01 0.51 0.05 -0.16 -0.04 0.02 -0.01 -0.03 32 1 -0.02 0.01 -0.01 0.05 0.08 -0.12 0.16 -0.05 -0.02 33 1 -0.00 0.00 0.03 -0.02 0.00 -0.04 0.03 0.09 0.11 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 -0.17 -0.14 36 1 0.01 -0.02 -0.02 -0.03 -0.08 0.03 -0.05 0.01 0.05 37 1 0.01 0.01 0.02 -0.05 0.01 0.14 -0.07 -0.05 0.01 38 1 -0.09 -0.03 -0.07 0.14 -0.02 -0.04 0.55 0.05 0.35 39 1 0.00 0.00 0.01 0.16 0.01 0.14 -0.12 0.00 -0.13 40 1 -0.00 0.02 0.01 -0.27 -0.00 -0.05 0.21 0.02 0.06 41 1 0.02 0.00 0.00 0.17 0.03 0.02 -0.16 -0.13 -0.04 42 1 -0.01 -0.01 -0.01 0.02 -0.00 0.01 0.01 -0.06 -0.03 43 1 0.02 0.03 -0.07 -0.01 0.21 -0.00 -0.01 0.21 -0.04 44 1 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.02 0.02 45 1 0.24 0.07 0.14 0.06 -0.31 -0.04 -0.01 -0.08 0.00 46 1 -0.05 -0.01 0.27 0.06 -0.30 -0.04 0.01 -0.07 0.00 47 1 -0.02 0.09 -0.36 0.04 -0.28 -0.03 -0.02 -0.13 -0.00 48 1 -0.25 0.02 -0.26 0.04 -0.26 -0.03 -0.01 -0.11 -0.01 43 44 45 A A A Frequencies -- 612.2244 622.3012 639.6244 Red. masses -- 5.8091 5.2341 3.2585 Frc consts -- 1.2829 1.1942 0.7855 IR Inten -- 3.3909 12.8420 26.3796 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 0.04 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 -0.03 -0.01 -0.07 -0.01 -0.00 -0.10 -0.04 11 6 0.19 -0.03 0.07 -0.09 -0.06 0.00 0.05 -0.08 0.07 12 6 -0.01 -0.09 -0.10 -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 0.06 0.06 -0.03 -0.04 -0.05 -0.00 0.01 0.02 15 6 0.15 -0.00 -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 -0.01 -0.03 -0.02 0.07 -0.04 0.04 0.01 0.10 0.06 18 6 -0.02 0.05 -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 -0.00 0.03 0.06 0.09 0.06 -0.10 0.01 21 6 0.02 0.04 0.02 0.02 0.03 0.01 0.05 0.07 0.05 22 6 -0.06 -0.00 -0.10 0.02 0.04 0.06 -0.02 0.01 -0.02 23 6 0.08 -0.25 -0.06 -0.01 -0.22 -0.05 -0.07 0.21 0.05 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 0.13 -0.12 -0.07 -0.03 0.07 -0.06 0.09 33 1 -0.00 -0.07 -0.21 -0.00 -0.03 -0.12 -0.03 -0.07 -0.24 34 1 0.10 -0.08 -0.05 0.07 -0.02 0.01 0.07 -0.11 -0.08 35 1 -0.06 0.06 0.01 -0.02 0.02 -0.02 -0.04 0.11 0.05 36 1 -0.08 0.26 0.19 -0.02 -0.02 -0.08 -0.04 0.15 0.05 37 1 -0.09 -0.05 -0.12 -0.03 -0.05 -0.10 -0.04 -0.06 -0.16 38 1 -0.04 0.04 0.14 -0.07 0.01 0.09 -0.25 0.00 0.02 39 1 -0.02 0.04 0.00 0.00 0.04 0.02 0.03 -0.02 0.01 40 1 -0.04 -0.04 -0.02 0.20 0.16 0.11 0.16 -0.34 -0.06 41 1 -0.15 0.42 0.10 0.03 0.43 0.16 0.21 -0.51 -0.11 42 1 0.06 0.11 0.07 0.05 0.07 0.05 0.16 0.18 0.15 43 1 0.05 -0.02 -0.19 -0.11 0.35 0.19 -0.03 0.12 0.00 44 1 -0.03 -0.01 -0.03 -0.02 -0.00 -0.02 -0.02 -0.01 -0.04 45 1 -0.05 0.01 0.04 0.07 -0.10 -0.03 -0.00 -0.03 0.01 46 1 -0.02 0.01 0.04 0.04 -0.09 -0.03 0.01 -0.02 0.01 47 1 -0.09 0.02 0.03 0.10 -0.18 -0.06 -0.01 -0.06 -0.01 48 1 -0.07 0.02 0.01 0.07 -0.16 -0.04 0.00 -0.05 -0.02 46 47 48 A A A Frequencies -- 658.2023 660.6285 682.7166 Red. masses -- 4.2659 6.1733 3.9717 Frc consts -- 1.0889 1.5874 1.0907 IR Inten -- 19.0130 5.3166 16.5259 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 -0.08 0.02 0.02 0.02 6 7 -0.01 0.03 0.02 0.01 -0.01 0.06 0.06 -0.13 -0.04 7 7 -0.13 -0.05 -0.07 0.07 0.02 0.04 0.06 0.03 0.05 8 7 0.08 0.12 0.07 -0.05 -0.08 -0.04 0.11 0.06 0.08 9 7 0.01 0.00 0.02 0.01 -0.01 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 0.08 0.02 -0.07 -0.02 -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 0.07 -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 0.03 0.01 -0.00 -0.03 -0.01 0.08 0.02 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 -0.06 -0.05 -0.04 22 6 -0.01 0.02 0.01 0.01 -0.01 0.04 0.01 -0.04 0.01 23 6 -0.01 0.04 0.01 0.01 -0.04 -0.01 -0.03 -0.01 0.01 24 6 0.01 0.00 0.03 0.03 -0.00 0.06 -0.00 0.02 0.00 25 6 -0.03 0.03 -0.01 0.02 -0.02 0.01 -0.08 -0.08 -0.07 26 6 -0.06 -0.01 0.11 -0.14 -0.08 0.23 -0.00 -0.07 -0.00 27 6 0.12 0.04 0.03 0.29 0.06 0.05 0.03 -0.05 -0.02 28 6 -0.10 -0.04 -0.01 -0.25 -0.05 -0.01 -0.03 0.04 0.01 29 6 0.07 0.02 -0.08 0.17 0.08 -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 -0.11 0.01 -0.21 -0.01 0.01 -0.02 32 1 0.02 -0.05 0.06 -0.05 0.03 -0.06 -0.01 0.03 -0.04 33 1 0.08 -0.24 0.03 -0.05 0.16 0.03 -0.03 -0.06 -0.30 34 1 0.02 -0.13 -0.04 -0.03 0.09 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 0.12 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 0.02 0.05 0.11 -0.00 -0.03 -0.09 0.03 -0.03 0.04 39 1 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.06 0.02 0.01 40 1 -0.02 -0.12 -0.04 -0.03 0.11 0.03 0.18 0.01 0.07 41 1 0.03 -0.11 -0.03 -0.04 0.10 0.02 0.13 0.01 0.05 42 1 -0.50 -0.25 -0.36 0.30 0.14 0.21 -0.21 -0.16 -0.15 43 1 -0.05 0.15 0.05 -0.02 -0.09 0.07 0.09 -0.39 -0.07 44 1 -0.06 -0.01 -0.06 0.05 0.01 0.05 -0.28 -0.22 -0.22 45 1 -0.02 -0.05 0.10 -0.08 -0.05 0.24 -0.04 0.04 0.02 46 1 0.11 -0.01 0.04 0.27 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 0.21 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 -- 689.5157 704.2979 731.8858 Red. masses -- 3.8813 5.5623 2.6902 Frc consts -- 1.0872 1.6256 0.8490 IR Inten -- 31.7953 7.4344 3.9427 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 -0.00 0.02 2 9 0.01 0.00 -0.00 -0.01 -0.00 0.02 0.00 0.01 0.01 3 9 0.04 0.01 0.01 -0.09 -0.02 -0.02 -0.01 -0.00 0.00 4 8 0.01 0.01 -0.03 -0.01 -0.03 0.07 0.01 0.02 -0.02 5 7 -0.09 -0.04 -0.07 0.04 0.05 0.04 -0.01 -0.03 -0.01 6 7 -0.03 0.09 0.03 0.05 0.22 -0.03 0.03 0.03 -0.03 7 7 0.17 0.10 0.12 -0.03 -0.05 -0.02 0.00 0.02 0.01 8 7 0.16 0.08 0.12 -0.01 -0.03 -0.01 -0.01 0.02 -0.00 9 7 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.01 -0.01 -0.01 10 6 0.05 0.02 0.02 -0.13 0.05 -0.02 -0.00 -0.00 -0.01 11 6 0.03 -0.02 0.02 -0.14 0.06 -0.03 -0.03 -0.07 0.05 12 6 -0.02 0.07 0.02 -0.08 0.00 -0.12 0.03 -0.06 -0.01 13 6 -0.02 0.00 0.01 0.02 0.05 -0.01 -0.05 0.19 0.04 14 6 0.01 -0.01 -0.00 -0.01 0.03 0.03 -0.00 -0.01 0.01 15 6 0.02 -0.08 0.01 0.08 -0.22 -0.22 0.02 0.04 -0.03 16 6 -0.03 -0.02 0.00 0.06 -0.03 -0.02 0.03 -0.15 -0.04 17 6 -0.04 -0.01 -0.01 0.10 0.00 -0.01 0.03 -0.05 -0.03 18 6 0.02 -0.13 -0.04 0.08 -0.20 -0.01 0.02 -0.01 0.00 19 6 -0.03 -0.00 0.01 0.05 0.03 0.00 -0.02 0.02 0.01 20 6 -0.03 0.01 -0.03 0.08 0.02 0.07 -0.01 0.08 0.02 21 6 -0.05 -0.05 -0.03 -0.01 -0.01 0.01 0.00 0.01 -0.01 22 6 -0.01 0.03 -0.00 -0.01 0.05 0.04 0.02 -0.08 -0.02 23 6 0.02 -0.00 -0.01 -0.02 -0.03 0.00 0.02 -0.07 -0.02 24 6 0.00 -0.02 -0.00 0.02 -0.06 -0.02 -0.02 0.10 0.01 25 6 -0.15 -0.13 -0.12 0.04 -0.00 0.02 -0.02 0.01 -0.01 26 6 -0.00 0.05 0.00 -0.04 0.08 0.02 0.00 -0.05 -0.00 27 6 -0.01 0.03 0.01 -0.03 0.08 0.00 0.00 -0.06 -0.02 28 6 0.02 -0.03 -0.01 -0.01 -0.07 -0.00 -0.02 0.05 0.02 29 6 0.00 -0.03 0.00 0.00 -0.06 -0.01 -0.02 0.05 0.01 30 6 -0.01 0.04 0.01 -0.03 0.10 0.02 0.02 -0.11 -0.01 31 6 0.00 -0.01 0.01 0.01 -0.01 -0.02 0.00 0.03 -0.00 32 1 0.00 -0.01 0.01 -0.05 0.07 0.04 0.01 -0.03 0.11 33 1 -0.05 0.18 0.09 -0.04 -0.10 -0.30 0.02 -0.05 0.04 34 1 -0.04 0.07 0.01 0.06 0.02 -0.05 -0.01 -0.10 -0.04 35 1 -0.01 0.01 -0.00 0.13 0.08 0.16 0.01 0.15 0.11 36 1 -0.00 0.02 0.01 0.13 -0.22 -0.20 0.03 0.02 -0.08 37 1 0.00 -0.02 -0.04 0.13 0.15 0.21 0.04 -0.03 -0.12 38 1 -0.09 -0.01 -0.09 0.03 -0.03 -0.02 -0.06 0.01 -0.02 39 1 -0.03 -0.02 -0.01 0.10 -0.02 -0.02 0.09 -0.28 -0.08 40 1 -0.08 0.02 -0.02 0.11 0.13 0.10 -0.11 0.41 0.11 41 1 -0.06 0.00 -0.02 0.12 0.07 0.07 0.00 0.03 0.01 42 1 -0.12 -0.14 -0.10 -0.02 -0.04 -0.01 0.00 0.04 0.00 43 1 -0.05 0.21 0.04 -0.01 0.12 0.04 -0.12 0.58 0.15 44 1 -0.51 -0.38 -0.38 0.10 0.04 0.07 -0.02 0.00 -0.02 45 1 0.02 -0.02 -0.01 -0.05 0.01 0.01 0.02 -0.18 -0.02 46 1 -0.00 -0.02 0.00 -0.02 0.01 -0.01 0.02 -0.14 -0.03 47 1 0.04 -0.13 -0.03 0.03 -0.27 -0.02 -0.04 0.12 0.03 48 1 0.02 -0.13 -0.02 0.06 -0.26 -0.04 -0.04 0.16 0.03 52 53 54 A A A Frequencies -- 734.6803 742.8010 758.7854 Red. masses -- 2.3704 7.2761 4.8141 Frc consts -- 0.7538 2.3653 1.6330 IR Inten -- 28.6317 5.7344 9.8514 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 0.00 -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 -0.01 -0.01 0.01 0.01 -0.01 0.04 0.03 0.05 -0.03 5 7 0.01 0.03 0.01 0.01 -0.00 0.01 0.03 0.15 0.04 6 7 -0.02 0.05 0.02 0.01 0.03 -0.01 0.03 -0.03 -0.02 7 7 -0.00 -0.03 -0.01 -0.01 0.01 0.00 0.00 -0.11 -0.01 8 7 0.01 -0.03 0.00 -0.01 0.01 -0.00 0.05 -0.10 0.01 9 7 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.03 0.01 -0.01 10 6 -0.01 0.02 0.01 -0.02 -0.00 -0.02 -0.05 0.05 -0.01 11 6 0.00 0.04 -0.02 -0.06 0.04 -0.03 0.05 -0.17 0.14 12 6 -0.04 0.08 -0.01 -0.01 -0.07 -0.06 -0.20 0.29 -0.15 13 6 0.03 -0.13 -0.04 0.03 -0.03 0.18 -0.01 0.04 0.03 14 6 0.00 0.01 -0.00 -0.01 0.02 0.01 0.01 -0.10 -0.06 15 6 0.00 -0.06 -0.01 -0.00 -0.03 -0.07 0.03 0.08 0.08 16 6 -0.02 0.11 0.03 0.09 0.02 -0.02 0.01 -0.03 -0.01 17 6 0.00 0.04 -0.00 -0.31 -0.18 0.38 -0.02 -0.03 0.05 18 6 0.00 -0.04 -0.01 0.01 -0.02 0.01 0.02 0.04 -0.02 19 6 0.00 -0.02 -0.00 0.19 0.09 -0.15 0.02 0.01 -0.02 20 6 0.02 -0.05 -0.01 -0.17 -0.04 -0.01 -0.01 0.01 0.02 21 6 -0.00 -0.02 0.01 -0.00 0.01 -0.00 -0.02 -0.06 0.06 22 6 0.02 -0.09 -0.02 0.00 -0.02 0.02 0.01 0.00 -0.03 23 6 -0.01 0.05 0.02 0.01 0.01 -0.04 0.00 -0.01 -0.01 24 6 -0.03 0.11 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 -0.09 0.03 26 6 0.01 -0.04 -0.01 -0.00 -0.01 -0.01 -0.01 0.00 0.04 27 6 0.02 -0.06 -0.01 0.01 -0.01 -0.00 -0.03 0.01 -0.02 28 6 -0.01 0.07 0.01 -0.01 0.01 -0.00 -0.00 -0.02 0.03 29 6 -0.01 0.06 0.01 0.00 0.01 0.00 -0.02 -0.02 -0.01 30 6 0.03 -0.12 -0.02 0.01 -0.02 -0.00 -0.02 0.03 0.01 31 6 -0.01 0.03 0.01 -0.01 0.01 -0.00 0.02 -0.00 -0.01 32 1 -0.01 0.03 -0.04 -0.04 0.04 -0.02 0.09 -0.17 0.17 33 1 -0.03 0.06 -0.05 0.00 -0.10 -0.09 -0.18 0.23 -0.14 34 1 -0.00 0.11 0.02 0.02 -0.08 -0.05 -0.17 0.33 -0.12 35 1 0.01 -0.06 -0.03 0.04 0.00 0.05 -0.04 0.13 0.02 36 1 0.01 -0.05 -0.00 0.04 -0.09 -0.06 -0.02 0.10 -0.06 37 1 0.00 0.04 0.08 0.04 0.08 0.12 -0.01 -0.22 -0.39 38 1 0.03 -0.01 -0.01 0.09 0.00 0.07 -0.05 0.04 -0.07 39 1 -0.04 0.22 0.04 -0.29 -0.17 0.41 0.01 -0.10 0.04 40 1 0.07 -0.30 -0.07 0.24 0.10 -0.11 0.00 0.10 0.01 41 1 0.01 -0.01 0.00 0.05 0.04 -0.07 0.05 -0.01 -0.01 42 1 -0.00 -0.05 -0.00 -0.03 0.02 -0.01 -0.02 -0.20 0.01 43 1 -0.15 0.71 0.18 -0.03 0.11 0.05 0.02 0.01 -0.04 44 1 0.03 -0.01 0.02 0.01 0.01 -0.00 0.11 -0.06 0.06 45 1 0.06 -0.22 -0.04 0.01 -0.05 -0.01 -0.06 0.06 0.04 46 1 0.05 -0.17 -0.03 0.02 -0.03 -0.02 -0.07 0.05 0.03 47 1 -0.03 0.12 0.02 -0.01 0.01 0.00 0.00 -0.01 0.02 48 1 -0.03 0.16 0.03 0.00 0.02 0.00 -0.01 -0.01 -0.01 55 56 57 A A A Frequencies -- 770.3989 773.8611 777.4920 Red. masses -- 3.1559 2.1410 6.3202 Frc consts -- 1.1036 0.7554 2.2510 IR Inten -- 29.6545 39.1396 8.4461 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.01 -0.05 0.00 0.01 -0.02 -0.07 -0.01 -0.01 2 9 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.03 -0.04 0.08 -0.01 -0.02 0.04 -0.00 -0.01 0.00 5 7 0.02 0.02 0.02 0.01 0.00 0.01 -0.01 -0.03 -0.01 6 7 -0.07 0.01 0.09 -0.02 -0.03 0.02 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 -0.00 -0.02 0.00 0.01 0.17 0.05 -0.07 10 6 -0.03 0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 11 6 0.18 0.10 -0.06 0.07 0.05 -0.03 -0.07 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 -0.02 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 -0.02 0.01 -0.01 15 6 0.01 -0.12 0.15 0.00 -0.04 0.04 -0.03 -0.02 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 -0.05 0.12 0.02 0.14 0.09 -0.06 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 -0.02 -0.00 21 6 -0.01 -0.00 0.01 -0.00 0.00 0.00 0.01 0.01 -0.01 22 6 -0.00 0.09 -0.05 0.02 -0.14 -0.04 0.10 0.00 -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 0.01 -0.12 -0.01 0.18 0.02 -0.08 25 6 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.02 0.02 -0.00 26 6 0.02 -0.02 0.02 -0.01 0.04 -0.02 0.01 -0.04 0.29 27 6 -0.00 -0.02 0.01 0.02 0.03 0.03 -0.20 -0.01 -0.18 28 6 0.01 0.04 0.01 0.02 -0.06 -0.03 0.01 -0.05 0.22 29 6 -0.02 0.03 0.01 0.03 -0.06 0.01 -0.15 -0.03 -0.16 30 6 0.01 -0.07 -0.01 -0.02 0.11 0.01 -0.11 0.00 0.05 31 6 0.00 0.02 0.01 -0.01 -0.04 0.00 0.13 0.03 -0.06 32 1 0.10 -0.04 -0.21 0.04 -0.00 -0.09 -0.12 0.04 -0.07 33 1 -0.03 -0.07 -0.20 -0.01 -0.04 -0.08 0.04 -0.04 0.03 34 1 0.03 -0.03 -0.07 0.02 -0.02 -0.02 0.04 -0.06 0.04 35 1 -0.09 -0.32 -0.29 -0.03 -0.13 -0.11 0.03 -0.02 0.01 36 1 -0.12 0.12 0.34 -0.05 0.05 0.14 0.03 -0.10 -0.06 37 1 -0.15 0.00 0.15 -0.06 0.02 0.09 0.02 0.07 0.11 38 1 0.08 -0.03 0.06 0.03 -0.01 0.02 0.02 -0.01 -0.00 39 1 0.06 -0.21 -0.05 0.02 -0.08 -0.02 -0.02 0.09 0.03 40 1 -0.00 0.20 0.07 0.00 0.07 0.03 0.02 -0.07 -0.02 41 1 0.03 -0.11 -0.02 0.01 -0.05 -0.01 -0.01 0.05 0.01 42 1 -0.03 -0.02 -0.01 -0.01 -0.00 -0.01 0.01 0.04 0.00 43 1 0.08 -0.31 -0.14 -0.16 0.75 0.17 -0.02 0.25 0.01 44 1 0.03 0.00 0.01 0.01 0.00 0.00 -0.02 0.01 -0.01 45 1 0.06 -0.18 -0.01 -0.03 0.29 0.02 -0.28 -0.00 0.28 46 1 0.02 -0.19 -0.00 -0.03 0.31 0.05 -0.41 -0.00 0.10 47 1 0.03 0.01 -0.01 -0.00 -0.01 -0.02 0.10 0.02 0.11 48 1 -0.02 -0.01 -0.00 -0.00 0.01 0.02 -0.02 0.03 -0.15 58 59 60 A A A Frequencies -- 836.2517 845.9979 853.6763 Red. masses -- 1.5004 1.3373 4.7841 Frc consts -- 0.6182 0.5639 2.0542 IR Inten -- 17.1551 9.9748 35.8678 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.15 -0.03 -0.01 2 9 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 9 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 4 8 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.01 0.00 -0.01 5 7 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 6 7 0.00 -0.00 0.01 0.00 0.01 0.00 0.04 -0.01 0.06 7 7 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 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 -0.00 0.00 -0.00 -0.08 0.01 -0.00 12 6 0.00 -0.02 -0.03 0.00 -0.00 0.00 0.01 -0.01 0.03 13 6 -0.02 0.08 0.02 0.00 -0.00 -0.00 0.00 -0.04 -0.01 14 6 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.03 -0.02 -0.02 15 6 0.01 -0.00 0.02 0.00 -0.00 0.00 0.03 -0.01 0.07 16 6 0.01 -0.05 -0.01 -0.00 0.00 0.00 -0.00 0.02 0.01 17 6 0.02 -0.08 -0.02 -0.00 0.00 0.00 -0.00 0.02 0.01 18 6 0.01 0.00 -0.01 0.01 -0.03 -0.01 0.12 0.04 -0.07 19 6 -0.01 0.06 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 0.02 0.01 -0.00 0.37 0.10 -0.08 23 6 -0.01 0.05 0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.00 24 6 -0.00 -0.00 0.00 -0.01 0.05 0.01 0.01 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 0.03 0.01 0.06 -0.03 0.13 28 6 -0.01 -0.00 -0.01 0.01 -0.09 -0.02 -0.11 0.01 -0.10 29 6 0.00 -0.00 0.02 -0.01 0.05 0.02 0.01 -0.05 0.15 30 6 0.00 0.00 -0.00 -0.00 0.03 0.00 0.03 0.01 -0.02 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 -0.11 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 -0.04 0.00 0.00 0.00 0.03 0.00 0.05 35 1 -0.02 -0.01 -0.02 0.00 0.00 0.00 0.03 0.03 0.05 36 1 -0.01 0.03 0.03 0.00 -0.01 -0.01 0.04 -0.11 -0.14 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 0.11 0.00 -0.01 -0.00 0.02 -0.08 -0.01 40 1 0.07 -0.28 -0.07 -0.00 0.01 0.00 -0.00 0.07 0.02 41 1 -0.16 0.73 0.19 0.00 -0.01 -0.00 0.05 -0.16 -0.04 42 1 -0.01 0.01 -0.00 0.00 0.00 0.00 0.02 0.02 0.01 43 1 0.03 0.02 -0.02 0.03 0.04 -0.01 0.58 0.18 -0.24 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 0.60 0.09 0.07 -0.07 -0.11 46 1 0.01 0.00 0.01 0.08 -0.30 -0.05 0.05 0.14 0.12 47 1 -0.02 0.00 -0.00 -0.15 0.59 0.09 -0.16 -0.15 -0.03 48 1 -0.01 -0.01 0.01 0.06 -0.31 -0.04 -0.17 0.09 0.16 61 62 63 A A A Frequencies -- 868.0618 868.3298 878.7716 Red. masses -- 1.6066 1.6750 1.4212 Frc consts -- 0.7133 0.7441 0.6466 IR Inten -- 60.3975 60.4712 21.7350 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 2 9 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 9 0.00 -0.02 -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 -0.01 5 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 0.02 0.02 6 7 0.00 -0.00 -0.00 -0.00 0.02 -0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 8 7 0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 0.02 0.02 9 7 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 10 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 11 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 12 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 13 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 14 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 16 6 -0.02 0.08 0.02 -0.00 0.01 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 0.01 0.00 0.01 -0.08 -0.01 -0.00 -0.00 -0.00 19 6 0.04 -0.17 -0.04 0.00 -0.01 -0.00 0.00 0.00 0.00 20 6 0.01 -0.06 -0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 21 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.12 -0.09 -0.09 22 6 -0.00 -0.00 -0.00 -0.02 0.02 0.01 -0.01 -0.00 -0.00 23 6 -0.02 0.10 0.03 -0.00 0.01 0.00 0.00 -0.00 -0.00 24 6 0.00 -0.01 -0.00 -0.03 0.13 0.02 -0.00 0.00 0.00 25 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.01 -0.02 26 6 -0.00 0.00 0.00 0.01 -0.05 -0.00 0.00 -0.00 0.00 27 6 -0.00 0.01 0.00 0.02 -0.10 -0.02 -0.00 -0.00 -0.00 28 6 -0.00 0.00 0.00 0.01 -0.03 -0.00 0.00 -0.00 0.00 29 6 -0.00 0.01 0.00 0.02 -0.10 -0.02 0.00 -0.00 -0.00 30 6 0.00 -0.01 -0.00 -0.02 0.08 0.01 -0.00 0.00 0.00 31 6 -0.00 0.00 0.00 0.01 -0.04 -0.01 0.00 -0.00 0.00 32 1 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.01 -0.01 0.00 33 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.02 34 1 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.01 35 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 36 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 37 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 38 1 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.01 39 1 -0.03 0.11 0.02 -0.00 0.01 0.00 0.00 -0.00 0.01 40 1 -0.21 0.87 0.23 -0.02 0.07 0.02 0.01 -0.01 -0.00 41 1 -0.06 0.27 0.07 -0.01 0.03 0.01 0.01 0.00 0.00 42 1 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.67 0.47 0.51 43 1 -0.00 0.00 0.00 -0.01 -0.08 -0.00 -0.01 -0.00 0.00 44 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.13 0.09 0.10 45 1 0.00 -0.02 -0.00 -0.05 0.20 0.03 -0.00 0.00 0.00 46 1 0.01 -0.05 -0.01 -0.14 0.56 0.09 -0.00 0.00 -0.00 47 1 0.00 -0.02 -0.00 -0.04 0.22 0.03 0.00 0.00 0.00 48 1 0.01 -0.06 -0.01 -0.15 0.68 0.10 -0.00 0.00 0.00 64 65 66 A A A Frequencies -- 902.6594 903.7838 917.0560 Red. masses -- 2.5944 1.4848 5.0802 Frc consts -- 1.2455 0.7146 2.5172 IR Inten -- 30.3358 7.0267 4.2199 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 0.01 -0.00 0.00 -0.00 3 9 -0.02 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.09 0.04 -0.14 -0.02 -0.01 0.03 0.02 0.01 -0.03 5 7 -0.01 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.01 0.01 6 7 0.01 -0.00 0.03 -0.00 0.00 -0.01 -0.15 0.02 -0.22 7 7 0.04 0.03 -0.05 0.02 0.01 0.03 0.01 0.00 -0.01 8 7 0.00 0.00 0.01 0.02 0.02 0.02 0.00 -0.01 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 10 6 -0.17 -0.02 0.00 0.05 0.01 0.00 -0.02 -0.03 0.00 11 6 0.03 -0.02 -0.00 -0.01 0.01 0.00 0.06 -0.03 -0.02 12 6 -0.09 -0.04 0.19 0.02 0.01 -0.05 -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 -0.01 -0.00 -0.01 0.05 0.05 0.04 15 6 0.02 -0.02 0.02 -0.00 0.01 -0.01 -0.04 0.00 -0.08 16 6 0.02 -0.00 0.02 -0.01 0.00 -0.01 0.00 -0.01 0.00 17 6 0.01 -0.00 0.02 -0.00 0.00 -0.01 0.00 -0.00 0.00 18 6 0.01 0.00 -0.02 -0.00 -0.00 0.00 -0.17 -0.06 0.09 19 6 0.05 0.01 -0.01 -0.01 -0.00 0.00 0.01 0.00 0.00 20 6 0.03 -0.00 0.02 -0.01 0.00 -0.01 0.01 -0.01 -0.00 21 6 0.05 0.01 -0.01 0.02 0.02 0.02 0.00 -0.00 -0.00 22 6 -0.05 -0.00 -0.04 0.01 0.00 0.01 0.30 -0.00 0.26 23 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 24 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.08 -0.03 0.03 25 6 -0.06 -0.03 -0.03 -0.12 -0.09 -0.09 0.00 0.00 0.00 26 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.04 -0.00 0.07 27 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.03 0.01 -0.07 28 6 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.09 0.01 0.08 29 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 0.03 -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 0.07 -0.12 -0.02 -0.02 0.03 0.01 0.07 -0.15 -0.09 33 1 -0.01 -0.01 -0.40 0.00 0.01 0.10 -0.02 0.03 -0.10 34 1 0.36 0.19 0.49 -0.09 -0.05 -0.12 0.08 0.07 0.12 35 1 -0.04 -0.02 -0.04 0.01 0.01 0.01 -0.07 -0.11 -0.13 36 1 -0.04 0.10 0.12 0.01 -0.03 -0.03 -0.08 0.19 0.30 37 1 -0.05 -0.04 -0.03 0.01 0.01 0.01 -0.11 -0.03 0.03 38 1 0.09 0.04 -0.15 -0.03 -0.01 0.03 -0.00 0.01 -0.01 39 1 0.05 -0.01 0.07 -0.02 0.00 -0.02 0.01 -0.01 0.01 40 1 0.09 0.02 0.03 -0.03 -0.01 -0.01 0.02 -0.00 0.01 41 1 0.07 0.04 0.01 -0.02 -0.01 -0.00 -0.01 0.06 0.02 42 1 -0.07 -0.11 -0.11 -0.13 -0.08 -0.09 0.01 -0.01 -0.00 43 1 -0.08 -0.01 -0.01 0.02 0.00 0.00 0.54 0.11 0.10 44 1 0.22 0.24 0.24 0.66 0.45 0.49 -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 0.00 -0.00 0.00 -0.00 0.00 0.16 0.01 0.00 48 1 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.11 0.03 -0.12 67 68 69 A A A Frequencies -- 961.9375 966.1367 974.7848 Red. masses -- 2.9524 3.7835 5.9907 Frc consts -- 1.6096 2.0808 3.3539 IR Inten -- 4.8771 150.5580 13.2311 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.02 0.06 -0.02 0.12 -0.01 0.00 -0.02 3 9 -0.02 0.00 -0.00 0.13 0.02 0.05 -0.02 -0.00 -0.01 4 8 -0.01 -0.02 0.04 -0.01 -0.01 -0.00 -0.00 -0.02 0.00 5 7 -0.00 -0.06 -0.01 -0.01 0.00 0.02 -0.09 -0.00 0.14 6 7 -0.01 0.01 -0.05 0.00 0.00 -0.01 -0.00 0.00 -0.01 7 7 0.00 0.01 -0.00 0.00 0.02 -0.03 -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 -0.10 0.24 0.01 0.00 0.02 0.01 0.02 0.02 0.00 11 6 0.05 0.09 0.13 0.00 0.01 0.01 0.00 0.02 0.02 12 6 0.04 -0.08 -0.00 -0.05 -0.03 0.02 -0.01 -0.04 0.02 13 6 -0.02 -0.06 -0.01 0.09 0.05 -0.06 -0.00 -0.00 0.01 14 6 0.01 -0.14 -0.10 -0.00 -0.01 -0.02 -0.01 -0.02 -0.02 15 6 0.06 -0.02 0.08 0.01 -0.00 0.01 0.01 -0.00 0.01 16 6 0.00 0.02 0.02 -0.05 0.02 -0.11 0.01 -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 0.01 -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 -0.05 -0.12 0.18 22 6 -0.00 -0.01 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 0.01 -0.01 0.00 -0.12 -0.01 -0.06 0.02 0.00 0.01 24 6 -0.03 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 -0.02 0.00 0.01 -0.00 0.02 -0.01 -0.01 0.21 -0.19 26 6 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 28 6 0.03 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.01 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 32 1 0.03 0.26 0.22 -0.02 0.04 0.02 -0.00 0.08 0.04 33 1 0.06 -0.15 -0.04 -0.03 -0.00 -0.21 -0.02 0.03 -0.02 34 1 0.05 -0.22 -0.06 0.14 -0.02 0.11 0.09 -0.17 0.01 35 1 -0.02 0.09 -0.00 0.00 -0.01 -0.01 0.01 0.03 0.02 36 1 0.03 -0.01 -0.20 0.00 -0.02 -0.03 0.01 -0.02 -0.07 37 1 0.06 -0.22 -0.39 0.01 -0.01 -0.02 0.03 -0.02 -0.06 38 1 0.17 -0.02 -0.29 0.04 -0.00 -0.02 -0.02 -0.01 0.00 39 1 -0.04 0.32 0.12 -0.42 0.14 -0.30 0.05 -0.00 0.05 40 1 0.04 0.04 0.05 -0.34 0.06 -0.44 0.03 -0.01 0.07 41 1 0.11 -0.32 -0.10 0.05 -0.17 0.23 -0.01 0.01 -0.04 42 1 0.01 0.02 -0.04 -0.01 0.02 0.01 -0.38 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 0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 47 1 0.04 0.01 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 48 1 0.02 0.01 -0.03 0.00 0.00 -0.00 0.00 -0.00 -0.00 70 71 72 A A A Frequencies -- 980.5012 985.1433 999.8763 Red. masses -- 1.3305 1.4818 1.3548 Frc consts -- 0.7536 0.8473 0.7980 IR Inten -- 0.0259 2.7942 0.2134 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 0.01 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 0.02 0.00 25 6 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 26 6 -0.02 0.10 0.02 -0.00 -0.00 -0.00 -0.01 0.05 0.01 27 6 -0.01 0.04 0.01 0.00 -0.00 0.00 0.03 -0.11 -0.02 28 6 0.02 -0.11 -0.02 -0.01 -0.00 -0.01 0.01 -0.05 -0.01 29 6 0.01 -0.04 -0.01 -0.00 -0.00 0.01 -0.02 0.10 0.02 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 -0.00 -0.00 0.01 -0.22 -0.11 0.00 0.00 0.00 33 1 0.00 -0.00 0.00 0.02 -0.00 0.11 -0.00 0.00 -0.00 34 1 -0.00 -0.00 -0.00 -0.08 0.00 -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 0.00 -0.04 0.08 0.18 0.00 -0.00 -0.00 37 1 -0.00 -0.00 0.00 -0.07 0.03 0.10 0.00 0.00 0.00 38 1 -0.00 -0.00 -0.00 -0.04 -0.00 -0.01 -0.00 0.00 0.00 39 1 -0.00 0.01 0.00 -0.17 0.71 0.17 -0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.07 0.03 -0.00 0.00 0.00 41 1 0.00 -0.00 -0.00 0.13 -0.46 -0.12 0.00 -0.00 -0.00 42 1 -0.00 0.00 0.00 -0.02 0.01 0.01 0.00 -0.00 0.00 43 1 0.00 -0.02 -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 0.14 -0.58 -0.09 -0.01 0.01 -0.00 0.06 -0.26 -0.04 46 1 0.06 -0.27 -0.05 -0.00 -0.00 0.01 -0.16 0.65 0.11 47 1 -0.15 0.64 0.10 -0.01 -0.01 -0.00 -0.06 0.26 0.04 48 1 -0.06 0.26 0.04 -0.01 -0.00 0.01 0.13 -0.58 -0.10 73 74 75 A A A Frequencies -- 1007.5143 1021.5722 1029.7408 Red. masses -- 2.5290 2.5182 3.2635 Frc consts -- 1.5125 1.5484 2.0389 IR Inten -- 45.3309 77.5305 6.0582 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 0.01 0.00 5 7 0.01 0.04 0.03 0.03 -0.02 -0.02 -0.03 0.00 0.03 6 7 -0.00 0.00 -0.03 0.02 0.02 -0.09 -0.01 0.01 -0.05 7 7 0.05 -0.00 -0.07 -0.09 -0.01 0.13 0.10 0.02 -0.15 8 7 -0.02 0.00 0.02 0.02 0.00 -0.03 -0.03 -0.00 0.04 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 0.05 -0.03 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 -0.05 0.03 12 6 -0.13 -0.04 -0.00 0.00 -0.02 -0.05 0.00 -0.04 -0.02 13 6 0.06 0.08 0.04 0.01 -0.02 0.01 0.04 -0.02 0.00 14 6 -0.07 -0.02 -0.07 -0.03 0.06 -0.10 0.02 0.03 -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 0.02 0.01 18 6 -0.03 -0.00 -0.00 0.01 0.00 -0.00 0.03 0.01 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 -0.01 -0.01 -0.00 -0.03 21 6 -0.01 0.01 0.01 0.05 -0.02 -0.05 -0.07 0.03 0.06 22 6 0.00 -0.00 0.01 -0.02 -0.01 0.03 -0.00 -0.01 0.03 23 6 0.02 0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 24 6 -0.02 -0.01 0.01 0.01 0.00 -0.00 0.04 0.01 -0.01 25 6 0.01 -0.02 0.02 -0.02 0.04 -0.01 0.02 -0.05 0.01 26 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.05 -0.01 0.15 27 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.08 0.00 -0.14 28 6 0.02 0.00 0.01 -0.01 -0.00 -0.01 -0.11 -0.00 -0.15 29 6 0.00 0.00 -0.02 -0.00 -0.00 0.01 0.05 -0.02 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 -0.38 -0.09 -0.05 -0.20 -0.09 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 -0.06 0.06 -0.20 -0.07 35 1 0.12 0.02 0.10 0.11 -0.40 -0.23 -0.00 -0.14 -0.11 36 1 0.09 -0.28 -0.33 0.02 -0.34 -0.03 -0.03 -0.02 0.11 37 1 0.13 0.14 0.14 -0.05 0.23 0.48 -0.06 0.03 0.12 38 1 -0.10 -0.00 0.16 -0.03 0.03 -0.03 0.04 0.01 -0.09 39 1 -0.10 0.40 0.10 0.01 -0.07 -0.04 0.02 -0.09 -0.02 40 1 -0.05 0.01 0.09 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 -0.06 -0.12 0.10 0.08 43 1 0.02 0.00 -0.00 -0.09 -0.04 0.09 -0.10 -0.05 0.10 44 1 -0.06 0.01 0.06 0.11 -0.05 -0.11 -0.13 0.05 0.12 45 1 0.01 -0.00 0.00 -0.02 -0.00 -0.00 0.30 0.04 0.18 46 1 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.07 0.09 -0.36 47 1 0.02 0.00 0.01 -0.01 -0.00 -0.01 0.03 0.06 -0.36 48 1 0.00 0.01 -0.02 0.00 -0.00 0.01 0.29 0.02 0.21 76 77 78 A A A Frequencies -- 1031.6745 1055.7741 1065.3678 Red. masses -- 3.0418 3.9943 2.4412 Frc consts -- 1.9075 2.6232 1.6325 IR Inten -- 30.4321 97.8174 18.4672 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 2 9 -0.00 0.00 -0.00 0.01 -0.01 0.03 0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.02 0.00 0.01 0.00 0.00 -0.00 4 8 0.00 -0.01 0.01 -0.04 -0.02 0.02 0.02 0.02 -0.04 5 7 0.03 -0.00 -0.03 0.03 -0.01 0.02 0.00 -0.00 -0.01 6 7 -0.02 -0.01 0.02 -0.02 -0.02 0.05 0.05 -0.03 0.17 7 7 -0.12 -0.03 0.19 -0.06 -0.01 0.08 0.00 0.00 -0.01 8 7 0.03 0.00 -0.04 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 -0.09 -0.06 0.09 0.20 0.07 -0.03 0.03 0.12 11 6 0.04 0.07 -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 -0.01 15 6 -0.01 -0.01 -0.02 -0.10 0.03 -0.14 -0.01 0.03 -0.11 16 6 0.00 -0.01 0.01 -0.00 0.02 -0.08 -0.00 0.00 0.00 17 6 0.01 -0.02 -0.01 -0.02 0.00 0.05 0.01 0.01 -0.02 18 6 -0.02 -0.00 0.00 0.05 0.00 0.01 -0.10 -0.03 0.01 19 6 0.01 0.00 -0.01 -0.12 -0.06 0.11 0.00 0.00 -0.01 20 6 0.01 0.00 0.02 -0.04 0.02 -0.13 -0.02 -0.00 -0.00 21 6 0.09 -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 -0.03 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 0.13 -0.00 0.00 -0.02 0.01 -0.00 0.04 27 6 -0.07 0.00 -0.11 0.01 -0.00 0.02 -0.03 -0.00 -0.03 28 6 -0.06 0.00 -0.10 -0.02 -0.00 0.00 0.05 0.01 0.01 29 6 0.04 -0.01 0.11 -0.01 -0.00 0.01 0.03 0.02 -0.05 30 6 0.02 0.01 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 0.04 0.30 0.11 -0.01 -0.11 -0.05 0.30 -0.13 0.15 33 1 -0.02 0.07 -0.01 -0.11 0.06 -0.43 0.02 -0.09 0.01 34 1 -0.03 0.24 0.12 0.28 -0.13 0.14 -0.04 -0.04 -0.08 35 1 -0.02 0.19 0.13 -0.08 0.03 -0.03 0.09 0.02 0.10 36 1 0.02 0.07 -0.12 -0.06 0.20 0.23 0.05 -0.15 -0.15 37 1 0.07 -0.08 -0.21 -0.07 -0.10 -0.11 0.07 0.11 0.14 38 1 -0.05 -0.01 0.11 0.13 -0.01 -0.24 0.02 0.02 -0.07 39 1 -0.03 0.12 0.03 -0.05 -0.12 -0.04 0.01 -0.03 -0.03 40 1 0.01 0.02 -0.01 -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 -0.10 -0.02 0.02 42 1 0.17 -0.13 -0.11 0.19 -0.13 -0.10 -0.05 0.05 0.02 43 1 0.06 0.02 -0.04 -0.03 -0.02 0.03 0.48 0.21 -0.48 44 1 0.16 -0.06 -0.15 0.07 -0.03 -0.08 0.00 -0.01 0.00 45 1 0.28 0.04 0.16 -0.06 -0.01 -0.03 0.21 0.03 0.07 46 1 0.06 0.07 -0.30 -0.03 -0.02 0.08 0.03 0.03 -0.13 47 1 0.06 0.06 -0.28 -0.04 -0.02 0.03 0.09 0.03 -0.03 48 1 0.24 0.03 0.14 -0.05 -0.01 0.01 0.12 0.03 -0.04 79 80 81 A A A Frequencies -- 1096.8906 1107.0516 1119.8547 Red. masses -- 2.9960 2.3877 1.9749 Frc consts -- 2.1238 1.7241 1.4592 IR Inten -- 8.6655 153.6629 5.9378 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 -0.07 -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 -0.02 -0.01 0.01 20 6 -0.04 -0.02 0.04 0.02 0.02 -0.04 0.01 0.01 -0.01 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 0.03 -0.07 -0.01 -0.03 -0.05 -0.01 -0.02 24 6 0.08 0.03 -0.05 0.01 0.00 -0.00 0.03 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 0.19 0.11 0.19 0.01 0.07 0.14 0.30 0.02 0.07 33 1 -0.02 -0.07 -0.04 0.07 -0.16 0.10 0.05 -0.14 0.04 34 1 0.00 0.02 -0.02 -0.14 0.15 -0.04 -0.09 0.07 -0.04 35 1 -0.05 0.02 -0.06 -0.10 -0.15 -0.27 0.12 0.22 0.34 36 1 -0.03 0.13 0.06 -0.07 0.16 0.21 0.09 -0.17 -0.32 37 1 -0.02 -0.12 -0.17 -0.13 -0.16 -0.15 0.19 0.13 0.06 38 1 -0.04 0.01 0.02 -0.10 0.01 0.15 0.06 0.01 -0.10 39 1 0.10 0.05 -0.01 -0.06 0.01 0.01 -0.01 -0.02 -0.00 40 1 -0.19 0.03 -0.30 0.34 -0.02 0.38 0.24 -0.00 0.24 41 1 -0.54 -0.18 0.19 0.40 0.14 -0.16 0.19 0.07 -0.07 42 1 -0.04 0.05 0.02 -0.10 0.09 0.04 -0.06 0.06 0.03 43 1 -0.21 -0.10 0.23 0.03 0.04 -0.03 -0.25 -0.13 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 0.06 0.02 -0.02 47 1 -0.05 -0.01 0.00 -0.02 -0.01 0.01 0.06 0.03 -0.08 48 1 -0.09 -0.03 0.04 0.01 0.00 0.00 -0.15 -0.04 0.03 82 83 84 A A A Frequencies -- 1139.2312 1147.4228 1159.5480 Red. masses -- 1.4240 1.5325 2.3533 Frc consts -- 1.0889 1.1888 1.8643 IR Inten -- 7.6704 47.0164 12.6930 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.01 -0.02 0.00 -0.03 0.00 -0.00 0.01 3 9 0.01 0.00 0.00 -0.04 -0.01 -0.01 0.01 0.00 0.00 4 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.03 5 7 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.02 -0.03 0.08 6 7 -0.03 -0.00 -0.02 -0.03 -0.01 0.01 -0.05 -0.02 0.04 7 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 -0.01 -0.02 8 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 0.02 -0.05 9 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.01 0.00 0.02 -0.03 -0.01 -0.02 0.06 0.01 -0.10 11 6 0.03 -0.01 -0.03 0.03 0.01 0.04 0.07 -0.03 0.12 12 6 0.00 -0.00 -0.00 0.02 0.01 0.00 -0.03 0.03 0.02 13 6 -0.01 -0.00 0.00 0.04 0.02 -0.03 -0.12 -0.01 -0.03 14 6 -0.02 -0.00 0.01 -0.01 0.01 -0.02 -0.03 0.04 -0.07 15 6 -0.01 -0.00 0.02 -0.02 -0.00 -0.03 -0.05 0.01 -0.09 16 6 -0.01 0.00 -0.01 0.06 -0.00 0.06 -0.03 -0.01 0.00 17 6 0.01 0.00 -0.00 -0.08 -0.02 -0.00 -0.01 -0.00 -0.01 18 6 0.01 -0.00 0.02 0.00 0.00 -0.00 0.01 -0.00 0.00 19 6 0.00 0.00 -0.01 -0.01 -0.02 0.06 0.04 0.02 -0.02 20 6 -0.00 -0.00 -0.00 0.06 0.01 0.01 0.03 -0.00 0.04 21 6 -0.00 0.00 0.00 -0.01 0.01 0.01 0.08 -0.01 -0.09 22 6 -0.01 -0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 23 6 -0.01 -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 0.00 -0.01 0.03 0.01 -0.02 25 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.05 0.00 0.07 26 6 0.04 0.02 -0.06 0.01 0.00 -0.01 0.01 0.00 -0.00 27 6 -0.07 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 28 6 -0.08 -0.02 -0.02 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 29 6 0.05 0.02 -0.05 0.00 0.00 0.00 -0.00 -0.00 0.01 30 6 0.02 -0.00 0.05 -0.00 -0.00 0.00 -0.01 -0.00 0.00 31 6 -0.01 0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 0.03 0.02 -0.01 0.14 -0.03 0.10 0.23 -0.06 0.23 33 1 0.01 -0.02 -0.00 0.03 -0.07 0.03 -0.10 0.37 0.05 34 1 -0.01 0.01 -0.00 -0.04 0.07 0.01 0.12 -0.31 -0.07 35 1 0.02 0.05 0.07 0.04 -0.05 -0.01 0.12 -0.21 -0.09 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 0.02 -0.43 -0.05 -0.32 0.06 0.02 0.06 40 1 0.08 0.00 0.06 -0.44 -0.02 -0.31 0.26 0.02 0.17 41 1 -0.02 -0.01 0.00 0.50 0.16 -0.12 0.16 0.04 -0.00 42 1 -0.01 0.01 0.01 -0.05 0.05 0.01 0.08 -0.00 -0.10 43 1 0.02 0.00 -0.03 -0.03 -0.02 0.04 -0.03 -0.02 0.04 44 1 0.01 -0.01 -0.01 -0.01 -0.00 0.01 -0.25 0.13 0.21 45 1 0.36 0.10 -0.04 0.02 0.01 -0.01 -0.03 -0.01 -0.01 46 1 -0.37 -0.16 0.41 -0.05 -0.02 0.07 -0.04 -0.02 0.07 47 1 -0.31 -0.12 0.29 -0.03 -0.01 0.02 -0.02 -0.00 -0.00 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 -- 1163.9219 1187.2737 1199.0380 Red. masses -- 1.8071 2.3336 1.4254 Frc consts -- 1.4424 1.9381 1.2074 IR Inten -- 77.1043 25.9115 22.5733 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.00 0.00 3 9 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.00 0.00 -0.01 0.01 0.01 -0.03 0.00 -0.00 0.00 5 7 0.05 -0.05 -0.02 0.01 0.01 0.03 -0.00 -0.00 0.00 6 7 0.01 0.00 -0.01 0.03 0.01 -0.02 -0.01 -0.00 0.00 7 7 0.00 -0.03 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 7 0.07 -0.03 -0.07 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 -0.04 -0.01 0.02 10 6 -0.02 -0.01 0.02 0.11 0.02 0.17 -0.01 -0.00 -0.01 11 6 -0.01 0.00 -0.03 -0.06 0.01 -0.08 0.01 0.00 0.01 12 6 -0.01 0.03 -0.02 -0.04 -0.03 -0.06 0.00 0.00 0.00 13 6 0.04 0.01 0.01 -0.15 -0.05 0.01 0.01 0.00 -0.00 14 6 0.00 -0.01 0.02 0.02 -0.03 0.05 -0.00 0.00 -0.00 15 6 0.01 -0.00 0.02 0.01 0.00 0.04 -0.01 -0.00 -0.01 16 6 0.01 0.00 -0.01 -0.02 -0.02 0.07 0.00 0.00 -0.00 17 6 0.01 0.00 0.01 -0.05 0.01 -0.07 0.00 -0.00 0.00 18 6 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.04 0.01 -0.01 19 6 -0.01 -0.00 0.01 0.06 0.02 -0.02 -0.00 -0.00 0.00 20 6 -0.02 -0.00 -0.01 0.06 0.00 0.04 -0.00 -0.00 -0.00 21 6 0.02 0.07 -0.09 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 0.00 0.00 0.00 -0.03 -0.01 -0.00 0.00 0.00 0.00 24 6 -0.01 -0.00 0.00 -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 -0.05 0.01 -0.06 -0.20 0.02 -0.20 0.03 -0.00 0.02 33 1 0.01 -0.08 -0.02 -0.09 0.18 -0.02 0.00 -0.00 0.00 34 1 -0.08 0.18 0.01 0.10 -0.15 -0.05 -0.00 -0.00 -0.00 35 1 -0.03 0.06 0.03 -0.09 0.16 0.06 0.01 -0.01 -0.00 36 1 -0.00 0.05 0.01 -0.01 0.17 0.04 0.00 -0.01 -0.00 37 1 0.00 -0.03 -0.06 0.00 -0.11 -0.16 0.00 0.01 0.01 38 1 0.02 0.00 -0.02 0.02 0.01 -0.02 -0.00 -0.00 0.00 39 1 0.02 0.00 0.02 -0.31 -0.02 -0.32 0.01 0.00 0.01 40 1 -0.06 -0.01 -0.04 0.28 0.02 0.16 -0.01 -0.00 -0.01 41 1 -0.10 -0.03 0.01 0.52 0.15 -0.09 -0.02 -0.01 0.00 42 1 -0.38 0.60 -0.06 0.03 -0.01 -0.02 0.00 -0.00 -0.00 43 1 0.00 0.00 -0.01 0.03 0.02 -0.04 -0.14 -0.06 0.11 44 1 -0.41 0.14 0.40 -0.05 0.02 0.05 -0.00 0.00 -0.00 45 1 0.01 0.00 0.00 0.03 0.01 0.01 0.37 0.08 0.08 46 1 0.01 0.00 -0.01 0.04 0.02 -0.07 0.13 0.08 -0.27 47 1 0.00 0.00 0.00 -0.02 -0.01 0.04 -0.34 -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 -- 1219.3944 1225.3627 1234.9056 Red. masses -- 2.1939 1.8444 1.9381 Frc consts -- 1.9220 1.6317 1.7414 IR Inten -- 37.0597 42.2418 1.5083 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.01 2 9 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.01 0.00 -0.01 -0.03 -0.01 0.03 0.00 0.00 -0.00 5 7 -0.02 0.00 0.03 0.06 -0.02 -0.07 -0.01 0.02 -0.01 6 7 0.03 0.00 0.02 0.00 -0.00 0.01 -0.02 0.00 -0.03 7 7 0.01 -0.01 -0.01 -0.04 0.04 0.01 0.01 -0.02 0.01 8 7 0.00 0.02 -0.02 -0.01 -0.05 0.07 0.01 0.01 -0.02 9 7 -0.06 -0.02 0.02 -0.03 -0.01 0.01 -0.05 -0.02 0.02 10 6 -0.03 -0.02 0.02 0.11 0.05 -0.06 -0.02 -0.00 0.01 11 6 -0.03 0.02 -0.01 0.01 -0.06 0.04 0.02 0.01 -0.01 12 6 0.01 0.01 -0.01 -0.04 -0.03 0.02 0.01 -0.01 0.00 13 6 0.02 0.00 0.01 -0.07 -0.01 -0.02 0.01 0.00 0.00 14 6 0.01 -0.01 0.01 0.00 0.03 -0.03 -0.01 -0.00 0.00 15 6 0.02 0.00 -0.01 -0.01 0.01 -0.03 -0.00 -0.01 0.02 16 6 0.01 0.00 -0.01 -0.03 -0.02 0.03 0.00 0.00 -0.00 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 18 6 -0.00 0.01 -0.06 0.01 0.00 0.00 -0.02 -0.02 0.06 19 6 -0.01 -0.00 0.00 0.03 0.01 -0.01 -0.00 -0.00 0.00 20 6 -0.00 0.00 -0.01 0.01 -0.00 0.02 -0.00 0.00 -0.00 21 6 0.02 -0.01 -0.01 -0.03 0.03 0.01 -0.01 -0.00 0.01 22 6 0.08 0.03 -0.05 0.01 0.00 -0.01 -0.08 -0.03 0.06 23 6 0.00 -0.00 0.01 -0.01 0.00 -0.02 0.00 -0.00 0.00 24 6 -0.12 -0.03 0.02 -0.01 -0.00 -0.00 0.13 0.04 -0.05 25 6 -0.01 0.01 0.00 0.03 -0.02 -0.01 -0.01 0.00 0.00 26 6 -0.06 -0.02 0.06 -0.02 -0.01 0.03 -0.04 -0.02 0.04 27 6 -0.09 -0.03 0.03 -0.03 -0.01 0.00 -0.03 -0.00 -0.03 28 6 0.08 0.02 -0.02 0.02 0.01 -0.01 -0.00 0.00 -0.03 29 6 0.08 0.02 -0.04 0.02 0.01 -0.00 0.01 -0.00 0.04 30 6 0.15 0.05 -0.08 0.07 0.02 -0.03 0.16 0.05 -0.06 31 6 -0.02 -0.01 0.01 -0.01 -0.00 0.00 -0.02 -0.01 0.01 32 1 0.04 -0.06 -0.00 -0.09 0.14 0.07 -0.01 -0.00 -0.04 33 1 -0.02 0.08 0.05 0.01 -0.15 -0.13 0.01 -0.02 0.01 34 1 0.00 -0.13 -0.08 0.03 0.32 0.20 -0.01 -0.01 -0.01 35 1 -0.03 0.03 -0.01 0.04 -0.11 -0.07 0.00 0.03 0.03 36 1 -0.00 0.04 0.02 -0.01 -0.07 0.04 0.00 -0.00 -0.03 37 1 -0.01 -0.04 -0.05 -0.02 0.06 0.11 0.02 0.00 -0.01 38 1 -0.04 -0.00 0.07 0.10 0.00 -0.16 -0.00 0.00 0.01 39 1 -0.01 -0.00 -0.01 -0.00 0.01 -0.01 0.00 -0.00 0.00 40 1 -0.05 -0.00 -0.03 0.15 0.01 0.09 -0.02 -0.00 -0.01 41 1 -0.02 -0.00 -0.00 0.06 0.01 0.01 -0.01 -0.00 -0.00 42 1 0.11 -0.13 -0.02 -0.35 0.44 0.05 0.10 -0.14 0.00 43 1 -0.44 -0.18 0.36 -0.03 -0.01 0.02 0.47 0.20 -0.37 44 1 -0.09 0.06 0.06 0.33 -0.22 -0.23 -0.13 0.08 0.09 45 1 -0.28 -0.07 0.05 -0.17 -0.04 0.01 -0.49 -0.12 -0.00 46 1 -0.29 -0.12 0.30 -0.12 -0.05 0.12 -0.23 -0.10 0.26 47 1 0.20 0.07 -0.17 0.05 0.02 -0.04 -0.04 -0.01 0.02 48 1 0.28 0.07 -0.02 0.02 0.01 -0.01 -0.25 -0.06 0.01 91 92 93 A A A Frequencies -- 1240.1856 1249.5753 1275.1970 Red. masses -- 2.4571 4.0350 1.8122 Frc consts -- 2.2266 3.7121 1.7362 IR Inten -- 11.1211 108.3395 34.6208 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 -0.01 4 8 -0.02 -0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 5 7 -0.01 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 0.01 -0.02 0.00 0.00 -0.00 8 7 0.05 0.01 -0.08 -0.01 0.00 0.01 -0.00 0.00 -0.00 9 7 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 0.05 0.05 -0.04 -0.08 -0.01 -0.11 -0.02 -0.01 -0.01 11 6 0.01 -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 0.00 0.16 -0.00 0.17 0.03 -0.00 0.04 14 6 0.01 0.02 -0.02 -0.01 0.00 -0.01 -0.00 0.00 -0.00 15 6 -0.01 0.01 -0.02 0.00 -0.01 0.01 0.00 -0.00 0.00 16 6 -0.02 -0.02 0.04 0.01 -0.07 0.26 -0.12 -0.02 -0.05 17 6 0.01 0.01 -0.01 0.13 0.06 -0.10 -0.01 -0.02 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 -0.21 -0.03 -0.09 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 0.08 0.05 -0.07 0.01 0.00 0.01 0.01 33 1 0.08 -0.24 -0.11 0.01 -0.01 0.04 0.01 -0.03 -0.01 34 1 -0.01 0.27 0.18 -0.03 0.01 -0.01 -0.02 -0.02 -0.02 35 1 0.03 -0.08 -0.06 0.01 -0.02 -0.01 -0.00 -0.00 -0.00 36 1 -0.01 -0.05 0.04 0.00 -0.02 -0.01 0.00 -0.00 -0.00 37 1 -0.02 0.04 0.07 0.01 0.01 0.02 -0.00 0.00 0.00 38 1 0.07 0.00 -0.12 0.01 -0.00 0.06 0.02 0.00 0.02 39 1 -0.05 0.00 -0.07 -0.42 0.04 -0.62 -0.55 -0.04 -0.43 40 1 0.11 0.01 0.08 0.26 -0.01 0.28 0.36 0.01 0.29 41 1 0.02 0.00 0.00 -0.04 0.02 -0.09 -0.42 -0.14 0.16 42 1 0.24 -0.41 0.07 -0.02 0.04 -0.01 0.01 -0.01 -0.00 43 1 -0.10 -0.04 0.08 0.01 0.01 -0.01 0.00 0.00 0.00 44 1 -0.43 0.26 0.31 0.05 -0.02 -0.04 -0.01 0.01 0.00 45 1 0.07 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 46 1 0.03 0.01 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.01 47 1 0.02 0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 48 1 0.06 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 94 95 96 A A A Frequencies -- 1297.4200 1310.5688 1323.2776 Red. masses -- 4.6252 3.0434 2.6853 Frc consts -- 4.5872 3.0798 2.7704 IR Inten -- 13.3317 56.7333 5.8550 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 0.01 0.01 0.00 5 7 -0.00 -0.01 0.01 -0.04 0.15 -0.07 -0.01 -0.06 0.06 6 7 -0.14 -0.01 -0.07 -0.01 -0.00 -0.00 0.01 0.00 0.00 7 7 0.00 -0.00 -0.00 -0.07 0.14 -0.03 -0.00 0.04 -0.03 8 7 -0.00 0.01 0.00 0.10 -0.01 -0.13 0.01 0.06 -0.06 9 7 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 10 6 -0.02 -0.00 -0.00 -0.03 -0.02 -0.01 -0.03 -0.02 0.01 11 6 0.05 0.01 0.01 -0.00 0.03 0.01 0.01 -0.10 -0.02 12 6 0.00 0.01 -0.00 0.03 -0.07 0.04 0.00 0.03 -0.03 13 6 0.00 0.00 0.00 0.01 -0.00 0.01 -0.02 -0.05 0.18 14 6 -0.02 -0.00 -0.01 -0.00 -0.01 0.00 0.03 0.05 -0.03 15 6 -0.03 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 16 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.09 0.04 -0.08 17 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.07 0.01 -0.09 18 6 0.25 0.00 0.20 0.00 0.00 0.00 -0.01 -0.00 -0.01 19 6 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.07 0.00 -0.08 20 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.10 0.04 -0.05 21 6 0.00 -0.00 -0.00 -0.02 -0.01 0.03 0.01 -0.04 0.02 22 6 0.00 0.03 -0.14 0.00 0.00 -0.00 0.00 -0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 0.13 24 6 0.00 -0.05 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 -0.01 -0.02 0.04 26 6 -0.13 -0.02 -0.06 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 27 6 -0.02 0.01 -0.08 0.00 0.00 -0.00 0.00 0.00 -0.01 28 6 0.07 0.03 -0.09 0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 -0.08 -0.00 -0.09 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 30 6 0.07 -0.00 0.11 0.00 -0.00 0.01 0.00 -0.00 0.01 31 6 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 0.01 -0.00 -0.03 0.07 -0.12 -0.02 -0.23 0.70 0.27 33 1 0.01 -0.04 -0.01 -0.04 0.23 0.03 0.03 -0.13 0.03 34 1 -0.03 0.02 -0.01 0.10 -0.34 -0.05 -0.10 0.22 0.02 35 1 0.04 0.01 0.05 -0.01 0.02 0.01 0.04 -0.12 -0.11 36 1 -0.00 -0.02 -0.02 0.00 0.01 -0.02 -0.02 -0.07 0.13 37 1 0.03 0.02 0.01 0.01 -0.01 -0.02 -0.08 0.04 0.10 38 1 0.00 0.00 -0.00 0.01 -0.00 0.01 0.12 0.02 -0.17 39 1 -0.01 0.00 -0.01 -0.02 -0.00 -0.02 -0.04 0.01 -0.06 40 1 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.03 0.01 0.01 41 1 -0.01 -0.00 0.00 -0.03 -0.01 0.00 -0.07 -0.02 0.00 42 1 0.01 -0.02 -0.00 0.06 -0.10 0.02 0.08 -0.14 0.02 43 1 0.02 0.05 -0.17 -0.00 0.00 -0.00 -0.00 -0.01 0.01 44 1 -0.03 0.02 0.01 0.52 -0.56 -0.16 0.04 -0.05 -0.00 45 1 -0.44 -0.09 -0.09 -0.01 -0.00 -0.00 0.02 0.00 0.00 46 1 0.26 0.15 -0.49 0.01 0.00 -0.01 -0.01 -0.01 0.02 47 1 0.05 0.02 -0.06 -0.00 -0.00 -0.00 0.01 0.00 -0.01 48 1 0.28 0.07 -0.06 0.00 0.00 -0.00 -0.02 -0.00 -0.00 97 98 99 A A A Frequencies -- 1325.3960 1329.4737 1345.2418 Red. masses -- 2.8793 3.5161 1.7398 Frc consts -- 2.9801 3.6616 1.8550 IR Inten -- 10.5222 22.2778 9.2315 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 4 8 -0.00 -0.00 -0.00 0.01 -0.00 0.01 0.01 0.01 -0.01 5 7 0.00 0.01 -0.01 0.01 0.13 -0.11 -0.01 0.06 -0.01 6 7 0.05 0.00 0.03 -0.01 -0.00 0.00 0.02 0.00 0.01 7 7 0.00 -0.01 0.00 0.00 -0.08 0.06 -0.01 -0.01 0.02 8 7 -0.00 -0.01 0.01 -0.01 -0.13 0.13 0.00 -0.06 0.05 9 7 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 6 0.00 0.00 0.00 -0.03 0.00 -0.06 -0.07 -0.02 0.05 11 6 -0.01 -0.00 -0.00 -0.01 0.05 0.02 -0.01 -0.08 -0.05 12 6 -0.00 -0.01 0.00 0.00 -0.06 0.05 0.02 -0.04 -0.01 13 6 0.00 0.00 -0.01 -0.01 -0.05 0.17 0.03 0.02 -0.05 14 6 0.01 0.00 0.00 -0.01 -0.02 0.01 0.03 0.04 -0.02 15 6 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.00 0.02 16 6 -0.01 -0.00 0.00 0.09 0.04 -0.08 -0.03 -0.01 0.02 17 6 0.00 -0.00 0.01 -0.07 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 0.01 -0.08 0.00 -0.08 0.03 -0.00 0.04 20 6 -0.01 -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 0.05 -0.05 22 6 0.03 0.00 0.03 -0.00 0.00 -0.00 0.01 -0.00 0.01 23 6 0.00 0.00 -0.01 -0.01 -0.03 0.12 0.00 0.01 -0.04 24 6 0.05 0.00 0.06 0.00 0.00 0.00 0.05 0.00 0.04 25 6 0.00 0.00 -0.01 0.04 0.03 -0.07 0.03 -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 0.01 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 -0.02 0.26 -0.00 0.00 -0.00 -0.01 0.00 -0.02 31 6 -0.01 0.00 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.04 -0.00 0.05 0.11 -0.33 -0.11 -0.03 0.60 0.36 33 1 -0.01 0.04 0.01 -0.11 0.49 0.01 -0.10 0.37 0.15 34 1 0.02 -0.02 0.00 0.16 -0.45 -0.05 0.07 -0.19 -0.05 35 1 -0.01 -0.00 -0.02 -0.01 0.03 0.04 0.00 -0.09 -0.11 36 1 0.00 0.01 0.01 0.01 0.00 -0.07 -0.01 -0.03 0.11 37 1 -0.01 -0.01 0.00 0.03 -0.02 -0.05 -0.09 0.01 0.07 38 1 -0.01 -0.00 0.01 -0.05 -0.01 0.06 0.02 0.00 -0.03 39 1 0.00 -0.00 0.00 -0.05 0.00 -0.06 -0.02 -0.01 -0.02 40 1 -0.00 -0.00 -0.00 0.06 0.00 0.04 -0.06 -0.00 -0.05 41 1 0.01 0.00 -0.00 -0.14 -0.04 0.02 0.04 0.01 -0.02 42 1 -0.01 0.02 -0.00 -0.15 0.28 -0.07 -0.00 0.07 -0.06 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 -0.07 0.10 0.01 -0.03 0.03 0.02 45 1 0.42 0.10 0.03 -0.02 -0.00 -0.00 -0.20 -0.04 -0.02 46 1 -0.25 -0.12 0.33 0.01 0.00 -0.01 0.08 0.04 -0.12 47 1 0.17 0.09 -0.33 -0.01 -0.00 0.01 -0.13 -0.06 0.18 48 1 -0.50 -0.10 -0.08 0.01 0.00 0.00 0.18 0.04 0.03 100 101 102 A A A Frequencies -- 1349.7871 1367.0400 1387.1138 Red. masses -- 2.1219 1.7457 1.7917 Frc consts -- 2.2777 1.9222 2.0312 IR Inten -- 1.9414 12.1562 41.5082 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 -0.00 -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 -0.02 -0.06 0.08 -0.00 8 7 0.00 -0.03 0.03 -0.02 0.08 -0.04 0.01 -0.04 0.03 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 0.01 -0.04 -0.02 -0.01 0.02 0.00 0.02 0.03 0.04 12 6 0.01 -0.02 -0.00 0.00 -0.09 -0.05 0.02 -0.07 -0.06 13 6 0.02 0.01 -0.02 0.01 -0.00 -0.01 0.00 0.01 -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 0.01 -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 0.09 -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 0.02 0.09 -0.10 -0.03 26 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.02 -0.01 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.04 -0.02 0.08 -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 0.32 0.11 0.09 -0.09 0.02 -0.11 -0.18 -0.21 33 1 -0.04 0.18 0.07 -0.21 0.69 0.32 -0.10 0.25 0.33 34 1 0.02 -0.11 -0.04 0.03 0.35 0.16 0.02 0.49 0.19 35 1 0.02 -0.04 -0.03 -0.02 -0.00 -0.01 0.02 0.07 0.07 36 1 -0.01 -0.03 0.05 0.01 -0.00 -0.02 -0.03 0.03 -0.00 37 1 -0.03 0.01 0.03 -0.01 -0.02 -0.02 0.05 0.02 0.04 38 1 0.02 0.00 -0.03 0.07 0.01 -0.13 0.23 0.03 -0.39 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 0.17 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 -- 1397.7044 1404.3912 1424.7917 Red. masses -- 1.3630 1.3282 1.4048 Frc consts -- 1.5688 1.5435 1.6802 IR Inten -- 14.8476 11.5927 153.7220 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 0.01 -0.02 -0.02 0.11 0.01 11 6 -0.07 0.00 -0.05 -0.09 0.00 -0.06 0.03 -0.02 -0.00 12 6 -0.00 -0.02 -0.02 -0.01 -0.00 -0.00 0.01 -0.06 -0.03 13 6 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 -0.00 -0.02 14 6 0.02 0.06 0.09 0.04 -0.05 -0.07 -0.01 -0.01 -0.02 15 6 0.04 -0.00 0.03 0.04 -0.01 0.05 -0.02 -0.00 -0.00 16 6 0.01 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.03 17 6 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 -0.03 -0.01 0.00 18 6 0.01 -0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 19 6 -0.02 -0.00 -0.01 -0.02 -0.00 -0.01 -0.04 -0.01 -0.01 20 6 0.02 0.00 0.00 0.02 0.01 0.00 0.04 0.01 0.01 21 6 -0.01 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 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 28 6 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 29 6 0.01 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 0.43 -0.10 0.31 0.54 -0.10 0.40 -0.14 0.10 -0.08 33 1 -0.01 -0.03 0.04 0.01 -0.04 -0.01 -0.03 0.01 0.15 34 1 0.01 0.18 0.07 0.00 0.06 0.03 0.04 0.31 0.14 35 1 -0.16 -0.35 -0.29 -0.01 0.37 0.13 0.08 0.04 0.08 36 1 0.21 -0.21 -0.29 -0.16 0.23 0.29 -0.06 0.05 0.09 37 1 -0.09 -0.15 -0.41 -0.09 0.07 0.41 0.07 0.04 0.05 38 1 -0.07 -0.01 0.11 0.01 0.00 -0.02 -0.44 -0.07 0.73 39 1 0.01 -0.00 0.02 0.01 -0.01 0.03 0.02 -0.02 0.05 40 1 0.03 -0.00 0.03 0.03 -0.00 0.04 0.04 -0.01 0.07 41 1 -0.03 -0.01 0.02 -0.05 -0.02 0.03 -0.09 -0.03 0.05 42 1 0.06 -0.06 -0.02 0.02 -0.03 -0.01 0.03 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 -0.03 0.01 0.04 -0.02 0.01 0.02 0.03 -0.03 -0.01 45 1 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.00 0.00 46 1 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 47 1 0.01 0.00 -0.02 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 -- 1437.7585 1440.6582 1478.2887 Red. masses -- 3.0236 3.5103 2.2039 Frc consts -- 3.6826 4.2926 2.8376 IR Inten -- 15.2881 27.0919 38.3141 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 0.01 -0.00 -0.02 0.16 -0.12 -0.09 6 7 0.04 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 7 7 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.06 0.05 0.03 8 7 0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 0.03 -0.04 9 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 10 6 -0.00 0.00 -0.00 -0.00 -0.07 0.06 -0.02 0.01 -0.01 11 6 0.00 -0.00 0.01 0.02 -0.00 0.01 0.00 -0.01 -0.00 12 6 -0.00 -0.00 -0.00 -0.01 0.04 0.00 -0.09 0.07 -0.02 13 6 -0.00 -0.00 0.01 0.00 0.05 -0.15 0.00 -0.00 0.01 14 6 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 -0.01 15 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 0.00 16 6 -0.01 -0.00 -0.01 0.19 0.00 0.16 -0.01 0.00 -0.01 17 6 0.01 0.00 -0.00 -0.14 -0.04 0.02 0.01 0.00 0.00 18 6 -0.11 -0.02 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 19 6 0.01 0.00 -0.00 -0.17 -0.04 0.01 0.01 0.00 -0.00 20 6 -0.01 -0.00 -0.00 0.18 0.03 0.05 -0.01 -0.00 -0.01 21 6 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.10 0.06 0.09 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 -0.18 0.00 -0.00 0.01 24 6 0.08 0.00 0.09 0.00 0.00 0.00 -0.00 -0.00 -0.00 25 6 0.00 -0.00 0.00 -0.01 0.02 0.00 0.04 -0.03 -0.02 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 -0.01 0.03 0.01 33 1 -0.00 -0.00 0.01 0.01 -0.05 0.03 -0.12 -0.01 0.45 34 1 0.00 0.01 0.01 0.10 -0.29 -0.09 0.65 -0.34 0.14 35 1 0.01 -0.00 0.00 -0.00 -0.06 -0.03 0.08 -0.02 0.05 36 1 -0.00 0.00 -0.00 0.03 -0.05 -0.04 -0.03 -0.03 0.08 37 1 0.01 0.00 -0.00 -0.01 -0.02 -0.06 0.01 -0.00 -0.03 38 1 -0.01 -0.00 0.01 0.18 0.02 -0.31 -0.10 -0.02 0.16 39 1 -0.00 0.00 -0.01 0.07 -0.04 0.24 -0.02 0.00 -0.02 40 1 -0.01 0.00 -0.02 0.14 -0.05 0.32 -0.01 0.00 -0.02 41 1 0.02 0.01 -0.01 -0.45 -0.18 0.26 0.01 0.01 -0.01 42 1 0.00 -0.00 -0.00 -0.02 0.01 0.01 0.07 -0.18 0.08 43 1 -0.11 -0.04 0.08 -0.01 -0.00 0.01 0.00 0.00 -0.00 44 1 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.12 0.07 0.10 45 1 -0.48 -0.09 -0.16 -0.02 -0.00 -0.01 0.00 0.00 0.00 46 1 0.10 0.09 -0.36 0.00 0.00 -0.02 0.00 -0.00 0.00 47 1 0.08 0.08 -0.36 0.00 0.00 -0.01 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 -- 1486.2259 1486.9528 1493.3596 Red. masses -- 1.1215 1.3102 1.2100 Frc consts -- 1.4595 1.7068 1.5899 IR Inten -- 5.1813 16.0566 11.9182 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 0.03 -0.03 -0.01 -0.07 0.05 0.02 -0.02 0.02 0.01 6 7 0.01 0.00 -0.01 -0.00 0.00 -0.00 0.02 0.01 -0.01 7 7 -0.02 0.02 0.01 0.04 -0.05 -0.01 0.01 -0.01 -0.00 8 7 -0.00 0.01 -0.01 0.01 -0.03 0.01 0.00 -0.01 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.01 0.00 11 6 -0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.03 0.02 -0.02 12 6 0.00 -0.00 0.02 -0.01 0.02 -0.05 0.00 0.00 -0.01 13 6 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 6 -0.03 -0.03 0.01 -0.01 -0.02 0.01 -0.03 0.03 -0.02 15 6 -0.02 -0.01 0.01 -0.00 -0.00 0.00 -0.03 -0.01 0.02 16 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 18 6 0.01 0.01 -0.02 0.00 0.00 -0.00 0.03 0.02 -0.06 19 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 21 6 -0.02 0.00 0.02 0.03 -0.01 -0.04 0.01 -0.00 -0.01 22 6 -0.01 -0.01 0.02 -0.00 -0.00 0.00 -0.02 -0.02 0.05 23 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 25 6 0.02 -0.02 -0.01 -0.05 0.05 0.02 -0.01 0.01 0.01 26 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 27 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.02 -0.01 0.03 28 6 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 -0.00 0.01 29 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.02 30 6 0.01 0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 0.00 31 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.04 0.04 0.09 0.02 0.01 0.04 0.13 -0.05 0.07 33 1 -0.01 0.19 -0.20 0.01 -0.40 0.47 0.01 -0.08 0.06 34 1 -0.21 -0.02 -0.08 0.48 0.01 0.17 0.06 0.01 0.02 35 1 0.01 -0.33 -0.14 -0.13 -0.11 -0.15 0.54 -0.26 0.29 36 1 -0.06 0.55 -0.14 0.02 0.32 -0.19 -0.18 -0.14 0.45 37 1 0.57 0.25 0.03 0.25 0.13 0.11 0.19 -0.02 -0.40 38 1 -0.01 -0.00 0.02 0.06 0.01 -0.12 0.04 0.01 -0.08 39 1 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 40 1 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 41 1 -0.01 -0.00 0.01 0.02 0.01 -0.01 0.01 0.00 -0.00 42 1 0.00 -0.03 0.02 -0.01 0.06 -0.04 -0.00 0.02 -0.01 43 1 0.03 0.01 -0.01 0.01 0.00 -0.00 0.08 0.02 -0.02 44 1 -0.05 0.03 0.05 0.11 -0.06 -0.10 0.03 -0.01 -0.02 45 1 0.02 0.00 -0.00 0.01 0.00 0.00 0.05 0.01 -0.00 46 1 0.02 0.01 -0.03 0.01 0.00 -0.01 0.06 0.03 -0.08 47 1 0.02 0.01 -0.02 0.01 0.00 -0.01 0.05 0.02 -0.06 48 1 0.02 0.01 -0.00 0.01 0.00 -0.00 0.07 0.02 -0.01 112 113 114 A A A Frequencies -- 1496.3310 1513.1801 1536.6712 Red. masses -- 2.6887 2.9996 3.5200 Frc consts -- 3.5469 4.0466 4.8973 IR Inten -- 2.5284 169.8543 118.9441 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 0.06 -0.12 0.04 6 7 -0.03 -0.01 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 7 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.09 -0.07 -0.05 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.09 -0.14 0.01 9 7 0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 0.00 -0.00 0.00 -0.03 -0.01 -0.00 -0.00 0.00 0.00 11 6 -0.04 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 13 6 0.00 -0.00 0.00 0.17 0.04 0.01 -0.00 -0.00 -0.00 14 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 0.10 0.02 -0.00 -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 -0.12 -0.07 0.21 -0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.10 0.01 -0.14 -0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 -0.10 -0.05 0.10 0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.15 0.24 -0.03 22 6 0.07 0.06 -0.17 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.18 0.03 0.05 -0.00 0.00 -0.00 24 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.19 0.16 0.09 26 6 0.05 0.01 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 0.02 0.01 -0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 0.05 -0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 30 6 -0.09 -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 -0.01 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.00 0.00 33 1 0.01 -0.03 0.01 -0.01 0.04 0.01 -0.02 0.20 -0.14 34 1 0.01 0.01 0.00 -0.00 -0.02 -0.01 -0.22 0.13 -0.05 35 1 0.34 -0.23 0.16 -0.01 0.01 -0.01 -0.00 0.00 -0.00 36 1 -0.14 0.08 0.26 0.01 -0.01 -0.01 0.00 -0.00 -0.00 37 1 0.27 0.06 -0.22 -0.02 -0.01 0.00 -0.00 0.00 0.00 38 1 0.01 0.00 -0.02 -0.00 -0.00 -0.03 0.02 0.01 -0.03 39 1 -0.00 -0.00 -0.00 0.48 0.03 0.37 -0.00 -0.00 -0.00 40 1 -0.00 -0.00 -0.00 0.38 0.02 0.26 -0.00 -0.00 0.00 41 1 -0.00 0.00 -0.00 0.47 0.13 -0.06 0.00 -0.00 0.00 42 1 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.37 -0.43 -0.09 43 1 -0.27 -0.07 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 -0.34 45 1 -0.18 -0.04 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 46 1 -0.21 -0.10 0.29 -0.00 -0.00 0.00 -0.01 -0.00 0.01 47 1 -0.18 -0.08 0.23 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 1 -0.27 -0.07 0.05 -0.01 -0.00 0.00 -0.01 -0.00 0.00 115 116 117 A A A Frequencies -- 1544.2851 1550.0981 1590.4066 Red. masses -- 7.4310 3.1857 6.7261 Frc consts -- 10.4413 4.5100 10.0238 IR Inten -- 32.4589 46.4395 0.2219 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 -0.02 -0.00 0.00 -0.08 -0.03 0.06 7 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 7 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 9 7 0.00 -0.00 0.00 -0.03 -0.01 0.01 -0.00 0.00 -0.01 10 6 -0.01 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 -0.08 -0.03 0.00 -0.01 -0.00 -0.00 -0.01 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 13 6 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 6 0.51 0.14 -0.15 0.06 0.02 -0.01 0.11 0.03 -0.04 16 6 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 0.03 0.04 -0.15 -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 -0.03 0.35 25 6 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 26 6 0.08 0.01 0.03 -0.12 -0.02 -0.05 -0.15 -0.01 -0.17 27 6 -0.00 -0.01 0.07 -0.01 -0.02 0.09 0.00 0.04 -0.24 28 6 -0.02 0.01 -0.07 -0.05 -0.03 0.13 -0.03 -0.05 0.25 29 6 -0.08 -0.01 -0.06 -0.13 -0.03 -0.03 0.16 0.01 0.15 30 6 0.07 -0.00 0.11 0.13 0.04 -0.07 -0.12 0.02 -0.29 31 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.00 0.02 32 1 -0.44 0.02 -0.28 -0.04 0.00 -0.02 -0.10 0.00 -0.07 33 1 0.01 -0.01 -0.02 0.00 0.00 -0.01 0.00 -0.00 -0.00 34 1 -0.02 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 35 1 0.10 -0.04 0.06 0.01 -0.00 0.01 0.01 -0.00 0.01 36 1 -0.08 0.12 0.13 -0.01 0.02 0.02 -0.01 0.01 0.02 37 1 0.12 0.04 -0.01 0.02 0.00 -0.00 0.01 0.00 -0.00 38 1 -0.02 -0.01 0.05 -0.00 -0.00 0.01 -0.00 -0.00 0.01 39 1 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 40 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 42 1 0.02 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 43 1 0.08 0.01 0.04 -0.19 -0.06 0.05 0.03 -0.01 0.06 44 1 0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 45 1 -0.20 -0.05 -0.00 0.49 0.12 0.00 0.28 0.09 -0.14 46 1 0.10 0.04 -0.08 0.25 0.10 -0.25 -0.28 -0.09 0.13 47 1 -0.07 -0.02 -0.01 0.28 0.12 -0.31 0.31 0.11 -0.21 48 1 0.15 0.04 -0.04 0.41 0.09 0.02 -0.28 -0.08 0.11 118 119 120 A A A Frequencies -- 1627.1350 1641.7338 1647.8339 Red. masses -- 8.1838 5.6493 7.5502 Frc consts -- 12.7659 8.9712 12.0791 IR Inten -- 85.0771 188.0698 145.1456 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.00 0.00 3 9 0.00 0.01 -0.02 -0.00 0.00 -0.00 -0.01 -0.00 0.00 4 8 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 -0.00 0.03 0.01 -0.01 0.00 0.00 0.00 7 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 10 6 0.00 -0.01 0.04 -0.00 -0.00 0.00 0.02 0.01 0.00 11 6 0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.01 0.00 12 6 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 13 6 0.03 0.09 -0.33 0.00 0.00 -0.00 -0.23 -0.06 -0.00 14 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.04 -0.01 0.01 -0.00 0.00 -0.00 16 6 -0.10 -0.07 0.19 -0.00 -0.00 0.00 0.38 0.10 -0.03 17 6 0.12 -0.04 0.26 -0.00 -0.00 -0.00 0.29 0.04 0.13 18 6 0.00 0.00 -0.00 0.03 0.01 0.00 0.00 0.00 -0.00 19 6 -0.09 0.06 -0.30 0.00 0.00 0.00 -0.31 -0.04 -0.13 20 6 0.10 0.08 -0.23 0.00 0.00 -0.00 -0.34 -0.09 0.05 21 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 22 6 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 23 6 -0.06 -0.13 0.45 -0.00 -0.00 0.00 0.20 0.05 -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 -0.16 42 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 0.00 -0.00 -0.00 0.01 0.01 -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 -0.07 -0.12 -0.01 -0.00 -0.00 46 1 0.00 0.00 -0.00 -0.11 -0.08 0.33 -0.00 -0.00 0.01 47 1 -0.00 -0.00 0.00 0.12 0.08 -0.34 0.00 0.00 -0.00 48 1 -0.00 -0.00 -0.00 0.36 0.06 0.12 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2314.9738 3047.3595 3084.8140 Red. masses -- 12.6808 1.0357 1.0836 Frc consts -- 40.0396 5.6665 6.0753 IR Inten -- 322.3697 31.9654 3.9244 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 -0.57 -0.42 0.67 33 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.11 -0.02 -0.01 34 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 0.03 -0.06 35 1 0.00 0.00 -0.00 -0.26 -0.18 0.32 0.08 0.06 -0.10 36 1 -0.00 0.00 0.00 0.55 0.09 0.22 0.01 -0.00 0.01 37 1 -0.00 -0.00 -0.00 -0.26 0.57 -0.20 -0.03 0.05 -0.02 38 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 39 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 45 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 46 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 47 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 48 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 124 125 126 A A A Frequencies -- 3088.3998 3110.1410 3137.4578 Red. masses -- 1.0635 1.1023 1.1016 Frc consts -- 5.9763 6.2820 6.3887 IR Inten -- 23.2701 38.0906 16.5700 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 0.00 -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 -0.08 -0.06 0.09 -0.03 -0.02 0.03 -0.09 -0.06 0.11 33 1 0.86 0.18 0.11 0.00 0.00 0.00 0.01 0.00 0.00 34 1 -0.18 -0.17 0.37 -0.00 -0.00 0.00 0.01 0.01 -0.01 35 1 0.01 0.01 -0.02 -0.07 -0.03 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 -0.00 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 -- 3157.4806 3189.6354 3194.0572 Red. masses -- 1.1030 1.0883 1.0905 Frc consts -- 6.4789 6.5238 6.5548 IR Inten -- 0.9228 6.7655 3.7834 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 0.00 0.03 -0.01 -0.00 -0.00 29 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.08 30 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 31 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 33 1 -0.42 -0.09 -0.06 0.00 0.00 -0.00 0.00 0.00 0.00 34 1 -0.34 -0.34 0.76 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 39 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 -0.03 0.00 -0.04 0.00 -0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 45 1 0.00 0.00 -0.00 -0.05 -0.13 0.75 0.00 0.01 -0.06 46 1 -0.00 -0.00 -0.00 -0.03 -0.00 -0.02 -0.25 -0.03 -0.19 47 1 0.00 0.00 0.00 -0.50 -0.06 -0.37 0.07 0.01 0.05 48 1 -0.00 -0.00 0.00 -0.01 -0.02 0.10 -0.07 -0.17 0.92 130 131 132 A A A Frequencies -- 3203.3012 3203.9933 3215.3459 Red. masses -- 1.0900 1.0954 1.0934 Frc consts -- 6.5899 6.6254 6.6600 IR Inten -- 0.8117 7.3288 0.8309 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 -0.06 -0.01 -0.04 0.00 0.00 0.00 29 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.03 30 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 34 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 35 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 36 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 37 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 38 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 39 1 0.28 0.15 -0.33 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 1 0.03 0.01 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 0.30 -0.14 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 -0.04 -0.11 0.62 0.00 0.01 -0.03 46 1 0.00 0.00 0.00 0.05 0.01 0.04 0.76 0.09 0.56 47 1 0.00 0.00 0.00 0.61 0.07 0.45 -0.04 -0.00 -0.03 48 1 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.03 -0.06 0.31 133 134 135 A A A Frequencies -- 3216.3996 3217.3668 3251.9089 Red. masses -- 1.0935 1.0936 1.0971 Frc consts -- 6.6651 6.6699 6.8355 IR Inten -- 2.8896 2.4842 1.5388 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 0.03 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 0.04 0.02 -0.05 -0.03 -0.02 0.04 -0.00 -0.00 0.00 20 6 -0.01 0.00 -0.02 -0.01 0.00 -0.03 0.00 -0.00 0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.02 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 24 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.06 0.06 26 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 29 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 34 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 35 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 37 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 38 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 39 1 -0.31 -0.16 0.35 -0.46 -0.24 0.52 -0.00 -0.00 0.00 40 1 -0.51 -0.27 0.58 0.35 0.19 -0.40 -0.00 0.00 -0.00 41 1 0.10 -0.05 0.27 0.12 -0.06 0.33 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.11 0.10 -0.23 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 -- 3256.4471 3259.5065 3594.3640 Red. masses -- 1.0950 1.1014 1.0678 Frc consts -- 6.8415 6.8947 8.1283 IR Inten -- 4.2884 3.3810 515.5039 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 -0.07 -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 -0.16 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 0.81 -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 0.20 -0.18 0.00 0.00 -0.00 45 1 -0.00 -0.01 0.07 -0.00 0.00 -0.00 0.00 0.00 -0.00 46 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 47 1 0.00 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 -- 6679.83306******************** X 0.99974 0.01875 -0.01302 Y -0.01448 0.96185 0.27319 Z 0.01765 -0.27293 0.96187 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01297 0.00295 0.00282 Rotational constants (GHZ): 0.27018 0.06146 0.05873 Zero-point vibrational energy 934183.6 (Joules/Mol) 223.27523 (Kcal/Mol) Warning -- explicit consideration of 43 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 17.60 21.55 34.14 52.15 59.81 (Kelvin) 70.08 81.67 97.39 102.86 134.18 171.79 199.80 208.62 228.30 262.88 283.10 308.09 322.00 339.38 341.91 397.87 404.93 407.96 428.98 453.20 482.51 508.73 551.01 568.49 585.37 588.18 637.09 671.97 692.73 743.22 757.88 772.50 814.54 820.23 830.51 834.25 872.75 880.85 895.35 920.28 947.01 950.50 982.28 992.06 1013.33 1053.02 1057.04 1068.72 1091.72 1108.43 1113.41 1118.64 1203.18 1217.20 1228.25 1248.95 1249.33 1264.36 1298.73 1300.34 1319.44 1384.01 1390.06 1402.50 1410.72 1417.40 1438.60 1449.59 1469.81 1481.57 1484.35 1519.02 1532.83 1578.18 1592.80 1611.22 1639.10 1650.89 1668.33 1674.62 1708.22 1725.15 1754.44 1763.02 1776.75 1784.35 1797.86 1834.72 1866.70 1885.62 1903.90 1906.95 1912.82 1935.50 1942.04 1966.87 1995.75 2010.98 2020.61 2049.96 2068.61 2072.79 2126.93 2138.35 2139.39 2148.61 2152.89 2177.13 2210.93 2221.88 2230.25 2288.24 2341.08 2362.09 2370.87 3330.73 4384.47 4438.36 4443.52 4474.80 4514.10 4542.91 4589.17 4595.54 4608.84 4609.83 4626.17 4627.68 4629.07 4678.77 4685.30 4689.70 5171.49 Zero-point correction= 0.355812 (Hartree/Particle) Thermal correction to Energy= 0.382428 Thermal correction to Enthalpy= 0.383373 Thermal correction to Gibbs Free Energy= 0.295058 Sum of electronic and zero-point Energies= -1795.467638 Sum of electronic and thermal Energies= -1795.441021 Sum of electronic and thermal Enthalpies= -1795.440077 Sum of electronic and thermal Free Energies= -1795.528392 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 239.977 102.188 185.874 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 37.042 Vibrational 238.200 96.226 104.717 Vibration 1 0.593 1.987 7.611 Vibration 2 0.593 1.986 7.208 Vibration 3 0.593 1.985 6.295 Vibration 4 0.594 1.982 5.455 Vibration 5 0.594 1.981 5.183 Vibration 6 0.595 1.978 4.869 Vibration 7 0.596 1.975 4.567 Vibration 8 0.598 1.970 4.219 Vibration 9 0.598 1.968 4.112 Vibration 10 0.602 1.954 3.591 Vibration 11 0.609 1.933 3.110 Vibration 12 0.614 1.914 2.819 Vibration 13 0.616 1.908 2.737 Vibration 14 0.621 1.893 2.566 Vibration 15 0.630 1.863 2.301 Vibration 16 0.636 1.844 2.163 Vibration 17 0.644 1.819 2.008 Vibration 18 0.649 1.805 1.928 Vibration 19 0.655 1.786 1.834 Vibration 20 0.656 1.783 1.820 Vibration 21 0.678 1.717 1.555 Vibration 22 0.681 1.708 1.525 Vibration 23 0.682 1.704 1.512 Vibration 24 0.691 1.677 1.427 Vibration 25 0.702 1.645 1.336 Vibration 26 0.716 1.605 1.234 Vibration 27 0.730 1.568 1.150 Vibration 28 0.752 1.507 1.027 Vibration 29 0.762 1.481 0.981 Vibration 30 0.772 1.455 0.938 Vibration 31 0.773 1.451 0.931 Vibration 32 0.802 1.377 0.818 Vibration 33 0.824 1.323 0.746 Vibration 34 0.838 1.291 0.706 Vibration 35 0.872 1.213 0.618 Vibration 36 0.882 1.191 0.595 Vibration 37 0.892 1.168 0.572 Vibration 38 0.922 1.105 0.512 Vibration 39 0.926 1.096 0.504 Vibration 40 0.934 1.081 0.491 Vibration 41 0.936 1.075 0.486 Vibration 42 0.965 1.018 0.438 Vibration 43 0.971 1.006 0.429 Q Log10(Q) Ln(Q) Total Bot 0.191800-135 -135.717152 -312.500292 Total V=0 0.880510D+28 27.944734 64.345128 Vib (Bot) 0.192136-151 -151.716392 -349.339902 Vib (Bot) 1 0.169399D+02 1.228912 2.829674 Vib (Bot) 2 0.138312D+02 1.140861 2.626930 Vib (Bot) 3 0.872885D+01 0.940957 2.166634 Vib (Bot) 4 0.571037D+01 0.756664 1.742284 Vib (Bot) 5 0.497690D+01 0.696959 1.604807 Vib (Bot) 6 0.424481D+01 0.627858 1.445697 Vib (Bot) 7 0.363941D+01 0.561032 1.291823 Vib (Bot) 8 0.304768D+01 0.483970 1.114381 Vib (Bot) 9 0.288434D+01 0.460047 1.059297 Vib (Bot) 10 0.220338D+01 0.343090 0.789994 Vib (Bot) 11 0.171175D+01 0.233441 0.537517 Vib (Bot) 12 0.146466D+01 0.165737 0.381624 Vib (Bot) 13 0.140040D+01 0.146252 0.336757 Vib (Bot) 14 0.127461D+01 0.105376 0.242637 Vib (Bot) 15 0.109827D+01 0.040708 0.093733 Vib (Bot) 16 0.101460D+01 0.006294 0.014491 Vib (Bot) 17 0.925976D+00 -0.033400 -0.076907 Vib (Bot) 18 0.882420D+00 -0.054325 -0.125087 Vib (Bot) 19 0.832817D+00 -0.079450 -0.182941 Vib (Bot) 20 0.826007D+00 -0.083016 -0.191152 Vib (Bot) 21 0.696526D+00 -0.157063 -0.361650 Vib (Bot) 22 0.682607D+00 -0.165829 -0.381836 Vib (Bot) 23 0.676778D+00 -0.169554 -0.390412 Vib (Bot) 24 0.638495D+00 -0.194843 -0.448642 Vib (Bot) 25 0.598565D+00 -0.222889 -0.513220 Vib (Bot) 26 0.555294D+00 -0.255477 -0.588257 Vib (Bot) 27 0.520574D+00 -0.283518 -0.652823 Vib (Bot) 28 0.471133D+00 -0.326857 -0.752615 Vib (Bot) 29 0.452695D+00 -0.344195 -0.792537 Vib (Bot) 30 0.435875D+00 -0.360638 -0.830401 Vib (Bot) 31 0.433161D+00 -0.363350 -0.836645 Vib (Bot) 32 0.389535D+00 -0.409453 -0.942801 Vib (Bot) 33 0.362049D+00 -0.441233 -1.015975 Vib (Bot) 34 0.346929D+00 -0.459760 -1.058635 Vib (Bot) 35 0.313461D+00 -0.503817 -1.160081 Vib (Bot) 36 0.304531D+00 -0.516368 -1.188982 Vib (Bot) 37 0.295942D+00 -0.528794 -1.217593 Vib (Bot) 38 0.272891D+00 -0.564010 -1.298682 Vib (Bot) 39 0.269943D+00 -0.568728 -1.309545 Vib (Bot) 40 0.264715D+00 -0.577221 -1.329101 Vib (Bot) 41 0.262845D+00 -0.580300 -1.336190 Vib (Bot) 42 0.244492D+00 -0.611736 -1.408573 Vib (Bot) 43 0.240825D+00 -0.618298 -1.423683 Vib (V=0) 0.882053D+12 11.945495 27.505518 Vib (V=0) 1 0.174473D+02 1.241729 2.859186 Vib (V=0) 2 0.143403D+02 1.156557 2.663072 Vib (V=0) 3 0.924316D+01 0.965820 2.223884 Vib (V=0) 4 0.623222D+01 0.794643 1.829733 Vib (V=0) 5 0.550195D+01 0.740517 1.705103 Vib (V=0) 6 0.477416D+01 0.678897 1.563218 Vib (V=0) 7 0.417360D+01 0.620511 1.428779 Vib (V=0) 8 0.358842D+01 0.554904 1.277713 Vib (V=0) 9 0.342736D+01 0.534960 1.231790 Vib (V=0) 10 0.275940D+01 0.440815 1.015014 Vib (V=0) 11 0.228328D+01 0.358559 0.825614 Vib (V=0) 12 0.204765D+01 0.311257 0.716695 Vib (V=0) 13 0.198698D+01 0.298194 0.686617 Vib (V=0) 14 0.186917D+01 0.271648 0.625493 Vib (V=0) 15 0.170673D+01 0.232164 0.534577 Vib (V=0) 16 0.163111D+01 0.212483 0.489260 Vib (V=0) 17 0.155235D+01 0.190988 0.439767 Vib (V=0) 18 0.151423D+01 0.180192 0.414908 Vib (V=0) 19 0.147138D+01 0.167726 0.386203 Vib (V=0) 20 0.146555D+01 0.166001 0.382231 Vib (V=0) 21 0.135741D+01 0.132710 0.305577 Vib (V=0) 22 0.134614D+01 0.129090 0.297241 Vib (V=0) 23 0.134144D+01 0.127573 0.293747 Vib (V=0) 24 0.131097D+01 0.117593 0.270769 Vib (V=0) 25 0.127992D+01 0.107184 0.246800 Vib (V=0) 26 0.124723D+01 0.095946 0.220925 Vib (V=0) 27 0.122180D+01 0.087001 0.200326 Vib (V=0) 28 0.118700D+01 0.074450 0.171427 Vib (V=0) 29 0.117449D+01 0.069848 0.160831 Vib (V=0) 30 0.116331D+01 0.065697 0.151274 Vib (V=0) 31 0.116154D+01 0.065032 0.149742 Vib (V=0) 32 0.113383D+01 0.054547 0.125599 Vib (V=0) 33 0.111732D+01 0.048176 0.110930 Vib (V=0) 34 0.110857D+01 0.044764 0.103073 Vib (V=0) 35 0.109013D+01 0.037480 0.086300 Vib (V=0) 36 0.108544D+01 0.035606 0.081985 Vib (V=0) 37 0.108102D+01 0.033833 0.077903 Vib (V=0) 38 0.106962D+01 0.029230 0.067306 Vib (V=0) 39 0.106822D+01 0.028659 0.065990 Vib (V=0) 40 0.106575D+01 0.027656 0.063680 Vib (V=0) 41 0.106488D+01 0.027300 0.062861 Vib (V=0) 42 0.105658D+01 0.023901 0.055033 Vib (V=0) 43 0.105497D+01 0.023242 0.053517 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.277905D+08 7.443896 17.140204 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000013 0.000000165 -0.000000815 2 9 0.000000162 -0.000000416 0.000000808 3 9 0.000000849 0.000000431 0.000000692 4 8 0.000001338 0.000001032 0.000001003 5 7 0.000001078 0.000002388 0.000001480 6 7 -0.000001556 -0.000000614 0.000001390 7 7 0.000000467 -0.000000414 -0.000000503 8 7 0.000000828 -0.000002218 0.000000465 9 7 -0.000002189 -0.000000403 0.000000217 10 6 -0.000001076 -0.000001724 -0.000000099 11 6 0.000000723 -0.000000382 -0.000000424 12 6 -0.000000253 0.000000369 -0.000000535 13 6 0.000000204 0.000000960 -0.000001543 14 6 -0.000000338 -0.000000251 0.000000228 15 6 0.000000750 0.000000950 -0.000001757 16 6 -0.000000605 -0.000000172 0.000000288 17 6 -0.000000270 0.000000215 0.000000788 18 6 0.000001458 0.000002358 -0.000000512 19 6 -0.000000600 -0.000000088 0.000000028 20 6 -0.000000946 -0.000000185 0.000000922 21 6 -0.000001431 -0.000000261 0.000000670 22 6 0.000001193 -0.000001512 -0.000000946 23 6 -0.000000720 -0.000000146 -0.000000180 24 6 -0.000001831 -0.000001180 -0.000000761 25 6 0.000000151 -0.000000242 0.000000900 26 6 0.000000982 -0.000000128 -0.000000831 27 6 0.000000482 0.000000107 -0.000000478 28 6 -0.000002104 -0.000000478 -0.000000846 29 6 0.000000331 0.000000077 0.000001542 30 6 0.000000629 0.000000419 -0.000001304 31 6 0.000002149 0.000000949 -0.000001719 32 1 0.000000402 -0.000000706 0.000000464 33 1 0.000000192 -0.000000055 -0.000000038 34 1 -0.000000120 -0.000000121 -0.000000002 35 1 -0.000000260 0.000000295 -0.000000019 36 1 -0.000000240 0.000000057 -0.000000383 37 1 0.000000014 0.000000021 -0.000000817 38 1 -0.000000305 0.000000754 -0.000000131 39 1 -0.000000079 0.000000194 0.000000455 40 1 0.000000293 -0.000000170 0.000000419 41 1 -0.000000229 0.000000296 0.000000491 42 1 0.000000393 -0.000000080 0.000001288 43 1 0.000000893 -0.000000309 0.000001168 44 1 -0.000000247 0.000000222 0.000000840 45 1 -0.000000600 -0.000000480 -0.000000046 46 1 -0.000000274 0.000000122 -0.000000386 47 1 0.000000572 0.000000108 -0.000000505 48 1 -0.000000275 0.000000246 -0.000000969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002388 RMS 0.000000844 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002308 RMS 0.000000494 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 --- 0.00056 0.00236 0.00308 0.00361 0.00519 Eigenvalues --- 0.00579 0.00881 0.00993 0.01443 0.01478 Eigenvalues --- 0.01514 0.01657 0.01675 0.01730 0.01785 Eigenvalues --- 0.01816 0.01943 0.02154 0.02284 0.02312 Eigenvalues --- 0.02342 0.02358 0.02412 0.02471 0.02483 Eigenvalues --- 0.02620 0.02756 0.02868 0.02872 0.03353 Eigenvalues --- 0.03658 0.03710 0.03801 0.04169 0.04347 Eigenvalues --- 0.04482 0.04551 0.04730 0.04895 0.05199 Eigenvalues --- 0.05383 0.05786 0.06162 0.06593 0.07239 Eigenvalues --- 0.07477 0.08187 0.08234 0.08426 0.09497 Eigenvalues --- 0.10047 0.10682 0.10970 0.11190 0.11590 Eigenvalues --- 0.11738 0.11828 0.11917 0.12003 0.12350 Eigenvalues --- 0.12684 0.13429 0.14209 0.14675 0.15803 Eigenvalues --- 0.16233 0.17142 0.17270 0.17633 0.17885 Eigenvalues --- 0.18090 0.18250 0.18757 0.19202 0.19362 Eigenvalues --- 0.19508 0.19778 0.20355 0.20561 0.20717 Eigenvalues --- 0.21855 0.22390 0.22739 0.23015 0.24004 Eigenvalues --- 0.25213 0.25981 0.26079 0.26443 0.27771 Eigenvalues --- 0.28160 0.29075 0.29209 0.30662 0.31283 Eigenvalues --- 0.32922 0.33578 0.33642 0.33857 0.34085 Eigenvalues --- 0.34206 0.34815 0.34840 0.35182 0.35593 Eigenvalues --- 0.35903 0.35941 0.36185 0.36297 0.36345 Eigenvalues --- 0.36614 0.36926 0.36965 0.36992 0.37220 Eigenvalues --- 0.37238 0.37575 0.38373 0.40310 0.41389 Eigenvalues --- 0.41512 0.42288 0.42695 0.43765 0.45029 Eigenvalues --- 0.45078 0.45849 0.46162 0.46910 0.47453 Eigenvalues --- 0.48078 0.48610 0.50590 0.51560 0.51803 Eigenvalues --- 0.55779 0.59357 1.20988 Angle between quadratic step and forces= 81.53 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030648 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33119 -0.00000 0.00000 0.00000 0.00000 3.33119 R2 3.25383 0.00000 0.00000 0.00000 0.00000 3.25384 R3 2.57966 0.00000 0.00000 0.00000 0.00000 2.57966 R4 2.56340 -0.00000 0.00000 -0.00000 -0.00000 2.56339 R5 2.68074 0.00000 0.00000 0.00000 0.00000 2.68074 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.57210 0.00000 0.00000 0.00000 0.00000 2.57210 R8 2.75825 -0.00000 0.00000 -0.00000 -0.00000 2.75825 R9 2.54263 -0.00000 0.00000 0.00000 0.00000 2.54263 R10 2.45127 -0.00000 0.00000 -0.00000 -0.00000 2.45127 R11 2.61363 0.00000 0.00000 -0.00000 -0.00000 2.61363 R12 2.50191 -0.00000 0.00000 0.00000 0.00000 2.50191 R13 2.50570 -0.00000 0.00000 -0.00000 -0.00000 2.50570 R14 2.56625 0.00000 0.00000 -0.00000 -0.00000 2.56624 R15 2.18626 -0.00000 0.00000 -0.00000 -0.00000 2.18626 R16 2.97166 0.00000 0.00000 0.00000 0.00000 2.97166 R17 2.93631 0.00000 0.00000 0.00000 0.00000 2.93631 R18 2.91747 0.00000 0.00000 0.00000 0.00000 2.91747 R19 2.90853 0.00000 0.00000 0.00000 0.00000 2.90853 R20 2.85782 0.00000 0.00000 0.00000 0.00000 2.85782 R21 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R22 2.06026 0.00000 0.00000 0.00000 0.00000 2.06026 R23 2.05533 -0.00000 0.00000 -0.00000 -0.00000 2.05533 R24 2.63726 0.00000 0.00000 0.00000 0.00000 2.63726 R25 2.64400 -0.00000 0.00000 -0.00000 -0.00000 2.64400 R26 2.05818 -0.00000 0.00000 -0.00000 -0.00000 2.05818 R27 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R28 2.06348 -0.00000 0.00000 -0.00000 -0.00000 2.06348 R29 2.61739 0.00000 0.00000 0.00000 0.00000 2.61739 R30 2.63238 0.00000 0.00000 0.00000 0.00000 2.63238 R31 2.04326 -0.00000 0.00000 0.00000 0.00000 2.04326 R32 2.59429 0.00000 0.00000 0.00000 0.00000 2.59429 R33 2.78577 -0.00000 0.00000 -0.00001 -0.00001 2.78577 R34 2.61677 -0.00000 0.00000 0.00000 0.00000 2.61677 R35 2.04418 -0.00000 0.00000 -0.00000 -0.00000 2.04418 R36 2.61499 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R37 2.04515 -0.00000 0.00000 -0.00000 -0.00000 2.04514 R38 2.03888 0.00000 0.00000 0.00000 0.00000 2.03888 R39 2.03734 0.00000 0.00000 0.00001 0.00001 2.03735 R40 2.65613 -0.00000 0.00000 -0.00000 -0.00000 2.65613 R41 2.65436 -0.00000 0.00000 -0.00000 -0.00000 2.65436 R42 2.03952 0.00000 0.00000 0.00000 0.00000 2.03952 R43 2.61844 -0.00000 0.00000 -0.00000 -0.00000 2.61844 R44 2.04578 0.00000 0.00000 0.00000 0.00000 2.04578 R45 2.62150 0.00000 0.00000 0.00000 0.00000 2.62150 R46 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R47 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R48 2.04606 0.00000 0.00000 0.00000 0.00000 2.04606 R49 2.65069 -0.00000 0.00000 -0.00000 -0.00000 2.65069 R50 2.04630 0.00000 0.00000 0.00000 0.00000 2.04630 R51 2.69885 0.00000 0.00000 0.00000 0.00000 2.69885 A1 1.55882 0.00000 0.00000 0.00000 0.00000 1.55883 A2 1.88925 0.00000 0.00000 -0.00000 -0.00000 1.88925 A3 2.10558 -0.00000 0.00000 0.00000 0.00000 2.10558 A4 1.90566 0.00000 0.00000 0.00000 0.00000 1.90566 A5 2.27195 -0.00000 0.00000 -0.00001 -0.00001 2.27194 A6 1.96588 0.00000 0.00000 0.00000 0.00000 1.96588 A7 1.79776 -0.00000 0.00000 -0.00000 -0.00000 1.79776 A8 1.79853 0.00000 0.00000 0.00000 0.00000 1.79854 A9 1.87106 0.00000 0.00000 -0.00000 -0.00000 1.87105 A10 1.90242 -0.00000 0.00000 -0.00001 -0.00001 1.90241 A11 1.92538 0.00000 0.00000 0.00001 0.00001 1.92538 A12 1.92183 0.00000 0.00000 -0.00000 -0.00000 1.92183 A13 1.90831 -0.00000 0.00000 0.00001 0.00001 1.90831 A14 1.93384 -0.00000 0.00000 0.00000 0.00000 1.93384 A15 1.94948 -0.00000 0.00000 -0.00000 -0.00000 1.94948 A16 1.98228 -0.00000 0.00000 -0.00000 -0.00000 1.98227 A17 1.85343 0.00000 0.00000 0.00000 0.00000 1.85344 A18 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A19 1.88824 -0.00000 0.00000 0.00000 0.00000 1.88824 A20 1.86254 -0.00000 0.00000 -0.00000 -0.00000 1.86254 A21 1.96111 -0.00000 0.00000 0.00000 0.00000 1.96111 A22 1.88648 0.00000 0.00000 0.00000 0.00000 1.88649 A23 1.87173 -0.00000 0.00000 -0.00000 -0.00000 1.87173 A24 1.89661 -0.00000 0.00000 -0.00000 -0.00000 1.89661 A25 1.94481 0.00000 0.00000 0.00000 0.00000 1.94481 A26 1.90151 0.00000 0.00000 0.00000 0.00000 1.90151 A27 2.15160 -0.00000 0.00000 -0.00000 -0.00000 2.15159 A28 2.10898 0.00000 0.00000 0.00000 0.00000 2.10899 A29 2.02256 -0.00000 0.00000 -0.00000 -0.00000 2.02256 A30 1.93372 -0.00000 0.00000 -0.00000 -0.00000 1.93372 A31 1.93254 0.00000 0.00000 0.00000 0.00000 1.93254 A32 1.91400 0.00000 0.00000 0.00001 0.00001 1.91401 A33 1.89938 -0.00000 0.00000 -0.00000 -0.00000 1.89938 A34 1.89513 -0.00000 0.00000 -0.00000 -0.00000 1.89512 A35 1.88807 -0.00000 0.00000 -0.00000 -0.00000 1.88807 A36 1.97691 -0.00000 0.00000 -0.00000 -0.00000 1.97691 A37 2.10118 -0.00000 0.00000 -0.00000 -0.00000 2.10118 A38 2.20447 0.00000 0.00000 0.00000 0.00000 2.20447 A39 2.08497 0.00000 0.00000 -0.00000 -0.00000 2.08497 A40 2.03263 -0.00000 0.00000 -0.00000 -0.00000 2.03263 A41 2.16558 0.00000 0.00000 0.00000 0.00000 2.16558 A42 2.13599 0.00000 0.00000 0.00000 0.00000 2.13599 A43 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 A44 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A45 1.99612 0.00000 0.00000 0.00000 0.00000 1.99612 A46 2.08240 0.00000 0.00000 -0.00000 -0.00000 2.08240 A47 2.20464 -0.00000 0.00000 -0.00000 -0.00000 2.20463 A48 2.04294 -0.00000 0.00000 -0.00000 -0.00000 2.04294 A49 2.11308 -0.00000 0.00000 -0.00000 -0.00000 2.11308 A50 2.12716 0.00000 0.00000 0.00000 0.00000 2.12716 A51 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 A52 2.11878 -0.00000 0.00000 -0.00000 -0.00000 2.11878 A53 2.10029 -0.00000 0.00000 -0.00000 -0.00000 2.10029 A54 1.92610 -0.00000 0.00000 -0.00000 -0.00000 1.92609 A55 2.14706 0.00000 0.00000 0.00000 0.00000 2.14707 A56 2.21001 0.00000 0.00000 0.00000 0.00000 2.21001 A57 1.92696 -0.00000 0.00000 -0.00000 -0.00000 1.92695 A58 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A59 2.25462 0.00000 0.00000 0.00000 0.00000 2.25463 A60 2.06566 0.00000 0.00000 0.00000 0.00000 2.06566 A61 2.08234 0.00000 0.00000 0.00000 0.00000 2.08234 A62 2.13518 -0.00000 0.00000 -0.00000 -0.00000 2.13518 A63 2.12185 -0.00000 0.00000 -0.00001 -0.00001 2.12184 A64 2.09392 0.00000 0.00000 0.00001 0.00001 2.09393 A65 2.06741 -0.00000 0.00000 0.00000 0.00000 2.06741 A66 1.99671 0.00000 0.00000 -0.00000 -0.00000 1.99671 A67 2.12696 0.00000 0.00000 0.00000 0.00000 2.12696 A68 2.15951 -0.00000 0.00000 -0.00000 -0.00000 2.15951 A69 2.11252 -0.00000 0.00000 -0.00000 -0.00000 2.11252 A70 2.10176 -0.00000 0.00000 -0.00001 -0.00001 2.10175 A71 2.06890 0.00000 0.00000 0.00001 0.00001 2.06891 A72 2.11202 -0.00000 0.00000 -0.00000 -0.00000 2.11202 A73 2.07880 0.00000 0.00000 0.00000 0.00000 2.07880 A74 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A75 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A76 2.09701 -0.00000 0.00000 0.00000 0.00000 2.09702 A77 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09323 A78 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A79 2.09714 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A80 2.09286 -0.00000 0.00000 0.00000 0.00000 2.09286 A81 2.08829 -0.00000 0.00000 -0.00000 -0.00000 2.08829 A82 2.09663 0.00000 0.00000 0.00000 0.00000 2.09664 A83 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A84 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 A85 3.14178 0.00000 0.00000 0.00000 0.00000 3.14179 D1 0.01027 -0.00000 0.00000 -0.00000 -0.00000 0.01027 D2 3.11638 -0.00000 0.00000 -0.00001 -0.00001 3.11636 D3 -0.00438 0.00000 0.00000 0.00001 0.00001 -0.00437 D4 -3.13432 0.00000 0.00000 0.00004 0.00004 -3.13429 D5 -2.77396 0.00000 0.00000 -0.00004 -0.00004 -2.77400 D6 -0.69413 -0.00000 0.00000 -0.00005 -0.00005 -0.69418 D7 1.43289 -0.00000 0.00000 -0.00005 -0.00005 1.43285 D8 3.14108 -0.00000 0.00000 -0.00006 -0.00006 3.14101 D9 -0.00313 -0.00000 0.00000 0.00001 0.00001 -0.00312 D10 -1.00775 0.00000 0.00000 0.00003 0.00003 -1.00772 D11 1.08489 0.00000 0.00000 0.00003 0.00003 1.08492 D12 3.13260 0.00000 0.00000 0.00003 0.00003 3.13263 D13 2.13707 -0.00000 0.00000 -0.00006 -0.00006 2.13701 D14 -2.05347 -0.00000 0.00000 -0.00006 -0.00006 -2.05353 D15 -0.00576 -0.00000 0.00000 -0.00006 -0.00006 -0.00582 D16 -0.00051 0.00000 0.00000 -0.00001 -0.00001 -0.00052 D17 -3.13689 0.00000 0.00000 0.00001 0.00001 -3.13688 D18 3.13814 0.00000 0.00000 0.00007 0.00007 3.13821 D19 0.00177 0.00000 0.00000 0.00009 0.00009 0.00186 D20 -0.01318 0.00000 0.00000 -0.00001 -0.00001 -0.01318 D21 -3.11678 0.00000 0.00000 0.00000 0.00000 -3.11677 D22 0.00988 -0.00000 0.00000 0.00002 0.00002 0.00990 D23 -3.13959 -0.00000 0.00000 -0.00004 -0.00004 -3.13963 D24 0.00586 -0.00000 0.00000 -0.00001 -0.00001 0.00585 D25 -3.13902 0.00000 0.00000 -0.00001 -0.00001 -3.13903 D26 0.00382 -0.00000 0.00000 0.00000 0.00000 0.00382 D27 3.13996 -0.00000 0.00000 -0.00002 -0.00002 3.13994 D28 -0.00619 0.00000 0.00000 0.00000 0.00000 -0.00619 D29 3.13876 0.00000 0.00000 0.00000 0.00000 3.13876 D30 -0.91955 -0.00000 0.00000 -0.00004 -0.00004 -0.91959 D31 1.26728 -0.00000 0.00000 -0.00004 -0.00004 1.26724 D32 -2.97440 -0.00000 0.00000 -0.00005 -0.00005 -2.97445 D33 -2.98684 0.00000 0.00000 -0.00003 -0.00003 -2.98687 D34 -0.80001 0.00000 0.00000 -0.00003 -0.00003 -0.80004 D35 1.24149 0.00000 0.00000 -0.00003 -0.00003 1.24146 D36 1.16776 -0.00000 0.00000 -0.00004 -0.00004 1.16772 D37 -2.92860 0.00000 0.00000 -0.00004 -0.00004 -2.92863 D38 -0.88709 0.00000 0.00000 -0.00004 -0.00004 -0.88713 D39 1.14375 0.00000 0.00000 0.00002 0.00002 1.14377 D40 -0.94300 0.00000 0.00000 0.00002 0.00002 -0.94298 D41 -3.03833 0.00000 0.00000 0.00002 0.00002 -3.03831 D42 -3.09152 0.00000 0.00000 0.00001 0.00001 -3.09150 D43 1.10492 -0.00000 0.00000 0.00001 0.00001 1.10493 D44 -0.99041 -0.00000 0.00000 0.00001 0.00001 -0.99040 D45 -0.97814 0.00000 0.00000 0.00002 0.00002 -0.97812 D46 -3.06489 0.00000 0.00000 0.00002 0.00002 -3.06487 D47 1.12296 -0.00000 0.00000 0.00002 0.00002 1.12298 D48 -3.10289 0.00000 0.00000 0.00000 0.00000 -3.10289 D49 0.04875 0.00000 0.00000 0.00001 0.00001 0.04876 D50 1.12680 -0.00000 0.00000 -0.00000 -0.00000 1.12680 D51 -2.00474 -0.00000 0.00000 0.00000 0.00000 -2.00474 D52 -0.99455 -0.00000 0.00000 -0.00001 -0.00001 -0.99456 D53 2.15709 -0.00000 0.00000 -0.00000 -0.00000 2.15709 D54 1.12838 -0.00000 0.00000 -0.00002 -0.00002 1.12836 D55 -0.98083 0.00000 0.00000 -0.00002 -0.00002 -0.98085 D56 -3.06308 -0.00000 0.00000 -0.00002 -0.00002 -3.06310 D57 -1.09135 -0.00000 0.00000 -0.00002 -0.00002 -1.09137 D58 3.08263 0.00000 0.00000 -0.00002 -0.00002 3.08261 D59 1.00038 -0.00000 0.00000 -0.00002 -0.00002 1.00036 D60 -3.12097 0.00000 0.00000 -0.00002 -0.00002 -3.12099 D61 1.05301 0.00000 0.00000 -0.00001 -0.00001 1.05299 D62 -1.02924 0.00000 0.00000 -0.00002 -0.00002 -1.02926 D63 1.91988 0.00000 0.00000 -0.00003 -0.00003 1.91985 D64 -1.26218 -0.00000 0.00000 -0.00004 -0.00004 -1.26222 D65 -2.16195 -0.00000 0.00000 -0.00003 -0.00003 -2.16198 D66 0.93918 -0.00000 0.00000 -0.00004 -0.00004 0.93913 D67 -0.11631 -0.00000 0.00000 -0.00003 -0.00003 -0.11634 D68 2.98482 -0.00000 0.00000 -0.00004 -0.00004 2.98478 D69 0.00705 0.00000 0.00000 0.00000 0.00000 0.00705 D70 -3.13513 0.00000 0.00000 0.00000 0.00000 -3.13513 D71 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D72 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00314 D73 3.13523 -0.00000 0.00000 -0.00000 -0.00000 3.13523 D74 0.00276 0.00000 0.00000 -0.00000 -0.00000 0.00276 D75 0.00298 -0.00000 0.00000 -0.00000 -0.00000 0.00298 D76 -3.12949 0.00000 0.00000 0.00000 0.00000 -3.12949 D77 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D78 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D79 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00143 D80 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D81 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D82 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D83 3.13117 -0.00000 0.00000 -0.00000 -0.00000 3.13117 D84 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D85 -0.00187 -0.00000 0.00000 -0.00002 -0.00002 -0.00188 D86 3.12677 -0.00000 0.00000 -0.00005 -0.00005 3.12673 D87 -3.13493 0.00000 0.00000 0.00004 0.00004 -3.13489 D88 -0.00629 0.00000 0.00000 0.00001 0.00001 -0.00628 D89 3.07186 0.00000 0.00000 -0.00046 -0.00046 3.07140 D90 -0.07042 0.00000 0.00000 -0.00047 -0.00047 -0.07089 D91 -0.07864 -0.00000 0.00000 -0.00052 -0.00052 -0.07917 D92 3.06226 -0.00000 0.00000 -0.00053 -0.00053 3.06173 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00059 -0.00000 0.00000 0.00000 0.00000 0.00059 D95 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D96 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D97 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14135 D98 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D99 -0.00257 -0.00000 0.00000 -0.00000 -0.00000 -0.00257 D100 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D101 3.13635 0.00000 0.00000 -0.00002 -0.00002 3.13632 D102 -0.00970 -0.00000 0.00000 -0.00006 -0.00006 -0.00976 D103 -0.00456 0.00000 0.00000 -0.00002 -0.00002 -0.00458 D104 3.13257 0.00000 0.00000 -0.00006 -0.00006 3.13252 D105 -3.13653 0.00000 0.00000 0.00003 0.00003 -3.13650 D106 0.00365 -0.00000 0.00000 0.00002 0.00002 0.00367 D107 0.00439 -0.00000 0.00000 0.00002 0.00002 0.00442 D108 -3.13861 -0.00000 0.00000 0.00002 0.00002 -3.13859 D109 0.00179 -0.00000 0.00000 0.00001 0.00001 0.00180 D110 3.14101 -0.00000 0.00000 -0.00001 -0.00001 3.14100 D111 -3.13543 0.00000 0.00000 0.00004 0.00004 -3.13539 D112 0.00379 -0.00000 0.00000 0.00002 0.00002 0.00381 D113 -0.00146 -0.00000 0.00000 -0.00001 -0.00001 -0.00147 D114 3.13986 -0.00000 0.00000 -0.00001 -0.00001 3.13985 D115 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D116 -0.00031 -0.00000 0.00000 -0.00001 -0.00001 -0.00032 D117 0.00124 0.00000 0.00000 0.00001 0.00001 0.00125 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.13798 0.00000 0.00000 0.00002 0.00002 -3.13796 D120 0.00201 0.00000 0.00000 0.00002 0.00002 0.00203 D121 -0.00141 0.00000 0.00000 -0.00001 -0.00001 -0.00141 D122 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D123 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 D124 0.00047 0.00000 0.00000 0.00000 0.00000 0.00048 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.002088 0.001800 NO RMS Displacement 0.000306 0.001200 YES Predicted change in Energy=-6.062240D-10 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7628 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7219 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3651 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3565 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4186 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9745 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3611 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4596 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3455 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2972 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3831 -DE/DX = 0.0 ! ! R12 R(7,25) 1.324 -DE/DX = 0.0 ! ! R13 R(8,21) 1.326 -DE/DX = 0.0 ! ! R14 R(8,25) 1.358 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1569 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5725 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5538 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5439 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5391 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5123 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0913 -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) 1.3956 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3991 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0891 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0914 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0919 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3851 -DE/DX = 0.0 ! ! R30 R(17,20) 1.393 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0812 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3728 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4742 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3847 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0817 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3838 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0822 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0789 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0781 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4056 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4046 -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) 1.0826 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3872 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0814 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4044 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0827 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4027 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0829 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4282 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.3141 -DE/DX = 0.0 ! ! A2 A(10,4,38) 108.2459 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.6406 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.1861 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.1731 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.6367 -DE/DX = 0.0 ! ! A7 A(5,7,25) 103.0041 -DE/DX = 0.0 ! ! A8 A(21,8,25) 103.0484 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.2036 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.0007 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.316 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1129 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.338 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.8009 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.6972 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.5761 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.194 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.1322 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.188 -DE/DX = 0.0 ! ! A20 A(15,11,32) 106.7158 -DE/DX = 0.0 ! ! A21 A(5,12,10) 112.3633 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.0875 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.2422 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.668 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.4295 -DE/DX = 0.0 ! ! A26 A(33,12,34) 108.9484 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.2774 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.8359 -DE/DX = 0.0 ! ! A29 A(16,13,17) 115.8844 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.7942 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7266 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.6642 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8265 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.5827 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.1785 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.2688 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.3889 -DE/DX = 0.0 ! ! A38 A(6,15,11) 126.3068 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.4602 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.4614 -DE/DX = 0.0 ! ! A41 A(13,16,19) 124.0784 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.3833 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.2705 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.3442 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.3691 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.3128 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.3163 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.052 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0708 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.8772 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.2648 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.3973 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.3378 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.3572 -DE/DX = 0.0 ! ! A55 A(5,21,42) 123.0177 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.6244 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4066 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.409 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.1803 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.3537 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.3094 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.3369 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.5731 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.9728 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.454 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.403 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.8658 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.7309 -DE/DX = 0.0 ! ! A69 A(24,26,28) 121.0383 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.4217 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.5395 -DE/DX = 0.0 ! ! A72 A(24,27,29) 121.0099 -DE/DX = 0.0 ! ! A73 A(24,27,46) 119.1065 -DE/DX = 0.0 ! ! A74 A(29,27,46) 119.8835 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9162 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.1501 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9336 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.9308 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.1572 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.912 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.6502 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1283 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.2214 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9735 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0108 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.5887 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.5552 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2507 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) -179.5835 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -158.9362 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -39.7706 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 82.0988 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 179.9704 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.1792 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -57.7398 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 62.1599 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.4848 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 122.4452 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -117.6552 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.3302 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.0291 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.7304 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) 179.8024 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 0.1011 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.7549 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.5781 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.5663 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.8853 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.3358 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.8526 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.2186 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) 179.9065 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.3548 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8376 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.6864 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 72.6099 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.4205 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.1335 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -45.8372 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 71.1324 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 66.9076 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -167.7962 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.8266 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 65.5319 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -54.03 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -174.0836 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -177.1309 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 63.3071 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -56.7464 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -56.0433 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -175.6053 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.3411 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.7826 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.7934 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.5606 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.8634 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.9836 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.5924 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.6514 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.1973 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.5014 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -62.5298 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 176.6215 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 57.3174 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.8184 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.3329 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.9712 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.0009 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -72.3174 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -123.8709 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 53.8108 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.6639 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 171.0178 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.4039 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.6299 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.8542 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1797 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.6357 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.1582 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.1709 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.3066 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.9511 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.0801 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.0818 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.887 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.069 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.934 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4031 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4619 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) -0.1069 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.1508 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.6181 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.3605 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) 176.0046 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) -4.0349 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) -4.506 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) 175.4545 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9917 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0339 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0232 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9976 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9865 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0394 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.147 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8271 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) 179.6995 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) -0.5557 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) -0.2615 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) 179.4832 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) -179.7099 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.2093 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) 0.2518 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.8289 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) 0.1028 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) 179.9666 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) -179.6467 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) 0.2172 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) -0.0836 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) 179.9007 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9978 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.018 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0711 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) 179.9792 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) -179.793 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) 0.115 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) -0.0807 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9886 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.935 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) 0.0271 -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 0.332791D+01 0.845870D+01 0.282152D+02 x -0.207610D+01 -0.527692D+01 -0.176019D+02 y -0.143644D+01 -0.365107D+01 -0.121787D+02 z 0.216827D+01 0.551120D+01 0.183834D+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 0.424468D+03 0.628997D+02 0.699854D+02 aniso 0.255204D+03 0.378173D+02 0.420774D+02 xx 0.551825D+03 0.817721D+02 0.909837D+02 yx 0.479296D+02 0.710243D+01 0.790252D+01 yy 0.305193D+03 0.452250D+02 0.503196D+02 zx -0.441798D+02 -0.654677D+01 -0.728426D+01 zy -0.469549D+02 -0.695800D+01 -0.774182D+01 zz 0.416387D+03 0.617022D+02 0.686529D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.60341134 -1.08051802 3.64898414 9 -2.76086250 0.56381599 7.31096553 9 -11.49408199 -0.94939339 7.55495937 8 -2.96131021 -0.23597203 -0.77536956 7 -2.85581346 4.74167170 1.75304158 7 2.80797618 -2.00825928 -0.76381902 7 -3.92819517 4.99903369 -0.57063093 7 -5.18386149 8.16206053 1.99237880 7 10.41795727 -2.52447827 -13.00332341 6 -2.42244819 0.03019672 1.83712882 6 -0.55255312 -2.15793605 2.57625156 6 -1.15348660 2.63903176 2.29056726 6 -4.86921768 -0.21855979 3.40655126 6 -1.57164307 -4.76072806 1.77222016 6 2.09676106 -1.78567461 1.57142356 6 -4.93889987 0.04505158 6.02967830 6 -7.17982854 -0.75495709 2.23859778 6 5.37151768 -1.60692380 -1.07725945 6 -7.11243863 -0.18539947 7.46959601 6 -9.42102085 -1.00633942 3.59627986 6 -3.63206598 6.64686992 3.24723816 6 6.64910959 -1.08151983 1.11865839 6 -9.33503369 -0.71349862 6.19339395 6 6.47846589 -1.78728324 -3.62729364 6 -5.31051219 7.07005567 -0.32647925 6 9.03993720 -1.24398003 -4.07308937 6 4.96457659 -2.51819146 -5.68144574 6 10.06139354 -1.43160164 -6.47676833 6 5.96659260 -2.71209337 -8.09611158 6 8.52778637 -2.17081150 -8.51261520 6 9.57149683 -2.36618032 -10.99379790 1 -0.41628302 -2.12756717 4.63375036 1 0.47937682 2.80351355 1.04502255 1 -0.53017884 2.84246702 4.23851565 1 -1.70289036 -4.89265843 -0.27752605 1 -3.43887138 -5.09531653 2.58160474 1 -0.30288392 -6.24175039 2.44658360 1 -3.56226706 1.38561661 -1.40826606 1 -7.20585391 -0.99539628 0.20969721 1 -7.06135644 0.04068563 9.50059334 1 -11.19169586 -1.42369900 2.66186073 1 -3.02866940 6.85690373 5.18342274 1 8.63500483 -0.72236675 1.39794748 1 -6.42904062 7.80562273 -1.86513749 1 10.25766989 -0.65989890 -2.53646724 1 2.98976010 -2.93577998 -5.36198363 1 12.03802260 -1.00559460 -6.78952955 1 4.77631820 -3.28085150 -9.66042997 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.332791D+01 0.845870D+01 0.282152D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.332791D+01 0.845870D+01 0.282152D+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 0.424468D+03 0.628997D+02 0.699854D+02 aniso 0.255204D+03 0.378173D+02 0.420774D+02 xx 0.448031D+03 0.663914D+02 0.738704D+02 yx 0.216173D+00 0.320336D-01 0.356421D-01 yy 0.288856D+03 0.428040D+02 0.476259D+02 zx -0.705213D+02 -0.104502D+02 -0.116274D+02 zy 0.313980D+02 0.465270D+01 0.517683D+01 zz 0.536518D+03 0.795038D+02 0.884599D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RB3LYP\6-311++G(d,p)\C22H17F2N 5O1S1\JACOL\23-Jun-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Ge nChk RB3LYP/6-311++G(d,p) Freq\\gaussian input\\0,1\S,0.7505807423,-1. 7379295977,2.531001149\F,-3.5788844153,-1.1670011047,1.7380381089\F,-7 .0612643493,-1.1796625312,-1.4065254886\O,-0.9214546453,0.3218174154,- 1.2988343331\N,-2.1429413026,2.0721088725,0.7446919637\N,1.5611891021, -1.0106447985,0.2049235049\N,-1.8317979471,2.8162123993,-0.3517030823\ N,-3.4587028487,3.824112037,0.8399193394\N,8.7243595458,0.8860588628,- 1.6206968226\C,-1.5889129704,-0.1964377176,-0.1594053535\C,-0.88779581 03,-1.5538818691,0.2129355719\C,-1.4504256892,0.8153066577,1.011735009 9\C,-3.075218991,-0.4605932291,-0.4828560465\C,-0.8099975518,-2.504268 4539,-0.9952136021\C,0.4833923269,-1.3781781485,0.826122983\C,-3.99210 78131,-0.9299721437,0.4587577016\C,-3.5779583238,-0.2462909801,-1.7708 544418\C,2.666931327,-0.9718116579,1.0348137184\C,-5.3267248171,-1.179 5273131,0.1850376399\C,-4.9109856842,-0.4810523719,-2.1000429011\C,-3. 1145680663,2.6922469769,1.4387716498\C,2.4134296262,-1.3369458621,2.33 36988654\C,-5.7588441408,-0.9441979575,-1.1093312645\C,3.9720581055,-0 .5695369749,0.4798441696\C,-2.6502001018,3.8520165724,-0.2508168474\C, 5.1084079574,-0.4336425776,1.2958443223\C,4.1009131417,-0.3128765863,- 0.8951099209\C,6.3312662616,-0.0608303774,0.7614535859\C,5.3200771771, 0.0611739492,-1.4411409604\C,6.4468191035,0.1894526646,-0.6155947489\C ,7.7049330441,0.5744103539,-1.1711302477\H,-1.5145296472,-2.0213373078 ,0.9742459381\H,-0.3929752553,1.0361424161,1.1589127215\H,-1.858930474 1,0.4121041025,1.9355880361\H,-0.175028804,-2.0866983893,-1.7753906531 \H,-1.8035792832,-2.6851215079,-1.4089952651\H,-0.3916563596,-3.463080 2814,-0.6821385313\H,-1.0955021118,1.2795337012,-1.3450472073\H,-2.897 9493322,0.106496396,-2.5338925461\H,-5.9960526274,-1.5416944664,0.9537 919149\H,-5.2826991686,-0.3107911055,-3.1020870864\H,-3.5278122642,2.2 965472173,2.3535027378\H,3.0934916317,-1.4034639203,3.1676208685\H,-2. 6581339312,4.6453039051,-0.9825602401\H,5.0432819496,-0.6154738147,2.3 610579719\H,3.2327112429,-0.41151023,-1.5322834995\H,7.1972628292,0.04 00686616,1.4034587697\H,5.4041306124,0.2541561148,-2.5033391521\\Versi on=ES64L-G16RevA.03\HF=-1795.8234495\RMSD=1.551e-09\RMSF=8.442e-07\Zer oPoint=0.3558117\Thermal=0.3824284\Dipole=-2.076102,-1.4364407,2.16827 45\DipoleDeriv=-0.3822103,-0.1933382,0.3175623,-0.0443031,0.1083398,0. 1688772,-0.1659895,0.0978619,-0.3206051,-0.4882587,0.0090001,-0.329484 3,0.0469177,-0.2541588,0.2297418,-0.3516455,0.2303337,-1.3826208,-1.74 61262,-0.304676,-0.3561104,-0.2902095,-0.2328212,-0.0398787,-0.3321444 ,-0.0389378,-0.3421933,-0.877353,-0.1357553,0.0764856,-0.0487621,-0.94 86259,0.1645859,0.0983985,0.1328046,-0.8549278,-0.2625281,0.2322194,-0 .0781259,0.3946387,-0.7450875,-0.0452052,-0.1577545,0.0876754,-0.07881 96,-0.854646,-0.1982744,0.3215344,-0.1328352,-0.3510799,0.1841171,0.21 24216,0.1799145,-0.8171518,-0.5353793,0.2494804,0.2163886,0.0935208,-0 .3704925,-0.0883397,0.3251702,-0.3940927,-0.4335306,-0.5260714,0.19532 71,0.1068082,0.19505,-0.8221514,0.0663031,0.0353622,0.2035653,-0.57030 13,-1.0723951,-0.1969523,0.2945573,-0.2025996,-0.4703596,0.0878695,0.2 962627,0.0860739,-0.5290084,0.8502804,0.1952946,-0.1104336,0.0624502,0 .6395177,-0.1604379,-0.1850798,-0.1037974,0.6059401,0.1494868,-0.01517 21,0.0346245,-0.0861703,0.094441,0.0387919,-0.0889125,-0.0848257,-0.01 53873,0.2445473,-0.2374058,0.0179648,-0.2301183,0.624492,-0.0330608,0. 1192109,-0.0249447,0.1002387,-0.1381514,-0.0530141,0.157949,0.089285,- 0.2025594,0.1255583,-0.0520143,0.0369802,-0.3814789,-0.1045635,0.02523 ,-0.0873713,0.1213583,0.0426711,-0.0267959,-0.0047184,0.0377067,0.0763 646,0.3814496,0.0295506,0.0749061,0.0727738,-0.017832,-0.2379098,0.422 1585,-0.2830756,1.0874014,0.650782,0.068473,0.2807334,0.0471831,0.2139 743,-0.2891737,0.3010927,-0.2971347,1.4345175,0.0793068,0.0354072,0.05 44334,0.0234051,-0.1320792,-0.0501462,0.1479554,-0.0211759,0.1361505,0 .2352325,0.0492953,-0.0311543,-0.0392075,0.0499696,0.0171916,0.2344927 ,0.0951001,-0.0447304,-0.3727968,-0.0171756,-0.1669467,-0.0167125,-0.1 612868,-0.0073146,-0.1630815,-0.0040658,-0.2776167,-0.3932548,-0.05332 12,-0.0280852,-0.1128591,-0.1728959,-0.0424541,0.1700171,0.0138923,-0. 0499131,0.3682543,-0.4494056,-0.0778982,-0.3716585,0.7007387,0.017148, -0.0442425,0.0263135,0.186215,0.1602754,0.2212513,-0.3934947,0.1323824 ,-0.2122151,-0.1373642,-0.2310735,-0.1083177,-0.0392861,1.8744761,0.34 7229,0.3541393,0.3492934,0.2027446,-0.0388651,0.2825369,-0.0516502,0.5 767777,0.8651866,0.2356679,-0.3224454,0.2818056,0.1263306,-0.1318365,- 0.3713388,-0.1168438,0.3138857,0.2873582,-0.0812011,-0.2552494,-0.0879 54,0.2603107,-0.1174912,-0.2681665,-0.1296806,0.4637974,-0.6368886,-0. 1146697,0.0707808,-0.1117564,-0.1751366,-0.0174254,-0.0458967,-0.04714 25,0.074033,-0.2789435,-0.0773766,0.3071513,-0.1077764,-0.1937406,0.10 05983,0.4271403,0.1259952,-0.3352612,0.2500603,0.0750166,0.0377864,0.1 322357,-0.0725004,-0.0245661,-0.2716573,-0.0901884,0.0961486,0.3356634 ,0.1451769,-0.2677276,0.0861291,-0.0699398,-0.0932852,0.0645978,-0.017 607,0.090053,-0.6077229,-0.1974369,0.3453487,-0.1941055,-0.0340673,0.0 806396,0.3131594,0.0658538,0.0325134,1.2389279,0.3242912,-0.5126127,0. 3299493,0.2728783,-0.1394229,-0.5158016,-0.1378442,0.3022453,0.0402598 ,-0.020937,0.0337998,-0.0432783,0.033239,-0.0008147,0.052467,0.0455055 ,-0.0569825,-0.0968025,0.0367499,-0.0503866,-0.1116462,-0.0267895,-0.0 415255,-0.0493799,-0.0069861,0.0781851,0.1105969,0.0299085,0.0877177,0 .0497511,0.0360543,0.0238453,0.0318898,0.0405917,0.0146485,0.0367216,- 0.0300882,0.0906428,-0.0633506,0.057437,0.0501383,0.0703764,-0.0051872 ,-0.0189819,-0.1186852,-0.0591129,-0.0926556,-0.0966815,0.0890622,-0.0 485354,-0.1532925,-0.0522617,-0.0074556,0.0486469,0.10941,-0.0175178,0 .1143303,-0.1362387,0.022811,-0.0085835,0.0452659,0.0457381,0.4140539, -0.0299368,-0.0381795,-0.0792803,0.6959163,0.0856571,-0.0538911,0.1231 016,0.3749311,0.1340938,-0.0178374,0.0624267,-0.0167335,0.1414177,0.04 45214,0.0536089,0.0430453,0.071322,0.0756131,-0.0433789,0.028134,-0.04 12989,0.1964372,0.041751,0.0319236,0.0434165,0.0793952,0.0706682,-0.01 83512,-0.0570866,-0.0132896,0.1863733,0.0376237,-0.0736385,0.0323924,0 .0016538,0.1555225,0.0139726,0.0296245,0.0187187,0.1065079,0.0583239,0 .0293349,0.064549,0.1017145,0.0268348,-0.0194842,-0.0816111,-0.0379899 ,0.214346,0.0100222,-0.0459856,0.0135643,0.1304285,0.1353069,0.0217652 ,0.0286449,0.0161995,0.0668085,0.0672164,0.0315578,0.0642094,0.0676197 ,0.1186094,-0.0178101,0.0392767,-0.0120371,0.1505097,0.047124,0.024073 3,0.0422559,-0.0723605,0.074074,-0.014964,-0.067688,-0.0112448,0.16693 53,-0.0005356,-0.0972783,-0.0060614,0.0806917,-0.0150702,-0.0317464,-0 .0701947,-0.032408,0.1652684,0.0003697,-0.0756514,0.0003578,0.0587898, 0.0955584,-0.0208952,0.0230381,-0.0211112,0.1593369,0.0415583,0.032009 3,0.0434948,-0.0527869\Polar=551.8252842,47.9295868,305.1932924,-44.17 97949,-46.9549146,416.3869198\Quadrupole=-42.2144302,11.4737912,30.740 6391,-3.4744508,20.2729168,-4.3734641\PG=C01 [X(C22H17F2N5O1S1)]\NImag =0\\0.28086182,0.05808067,0.06708651,-0.03151802,-0.05490346,0.2359414 4,0.00004429,-0.00004404,0.00006038,0.10124923,-0.00000918,-0.00000790 ,-0.00001623,-0.00360127,0.03879079,0.00012551,-0.00011411,0.00014625, 0.08465040,-0.05529805,0.31197328,-0.00003585,0.00003081,-0.00014120,- 0.00294644,0.00046128,-0.00451283,0.34197211,-0.00000606,0.00000464,-0 .00002701,0.00015536,0.00009296,-0.00049745,0.05925567,0.03670904,-0.0 0000655,0.00000512,-0.00002592,-0.00324645,-0.00019084,-0.00237034,0.0 6670362,0.00125468,0.07902872,-0.00007462,0.00006534,-0.00016960,0.000 93137,-0.00028466,0.00155771,-0.00198148,-0.00036909,-0.00034498,0.162 44584,0.00004102,-0.00011122,0.00025853,0.00018148,0.00028359,0.000880 75,-0.00103386,-0.00029599,-0.00029367,-0.05874675,0.58526867,0.000085 57,-0.00018840,-0.00021333,0.00027753,0.00016743,0.00031745,0.00022956 ,-0.00006126,0.00029604,-0.10587303,-0.06938146,0.24929521,0.00008164, 0.00017148,0.00014876,-0.00034727,-0.00011828,0.00004699,-0.00020333,- 0.00004301,-0.00004736,0.00078054,-0.00139345,-0.00173519,0.46015707,- 0.00001015,-0.00007473,0.00009899,-0.00004705,0.00019565,0.00037481,-0 .00035375,-0.00005833,-0.00006996,-0.00124626,-0.00012300,0.00326827,- 0.26399057,0.63377126,-0.00005120,-0.00002021,0.00014165,0.00027133,0. 00023466,0.00013386,-0.00008647,-0.00002587,-0.00002270,-0.00124138,0. 00458367,0.00119119,-0.16391402,-0.10761180,0.46701378,-0.02264033,-0. 02472485,0.06708965,-0.00044084,0.00020958,-0.00011276,-0.00029486,-0. 00004632,-0.00006490,-0.00283099,0.00213829,-0.00111755,0.00043826,0.0 0042098,0.00012475,0.60834488,-0.00875390,0.01146919,0.03433333,-0.000 10015,0.00009803,-0.00005322,0.00004115,0.00001075,0.00000391,0.002310 08,-0.00022949,0.00052498,0.00039757,-0.00004591,0.00009909,0.11771416 ,0.13820708,-0.00129455,0.01960294,-0.06211484,-0.00015096,0.00004373, 0.00006304,-0.00008711,-0.00001257,-0.00001126,-0.00212756,0.00046137, 0.00024856,0.00001898,0.00002292,0.00004192,-0.05146125,-0.08725076,0. 42043923,-0.00001008,-0.00003476,-0.00000039,0.00022317,0.00019436,0.0 0001871,0.00020140,0.00003935,0.00003918,0.00137866,0.00586685,0.00097 703,-0.10187681,0.01304569,0.02849115,-0.00003389,0.00006306,-0.000037 28,0.35355377,0.00001495,0.00007661,0.00003590,-0.00023637,-0.00015298 ,-0.00014443,-0.00008115,-0.00000805,-0.00000855,0.00433075,-0.0169314 1,-0.00331171,-0.01885920,-0.12684566,0.07839725,0.00021737,-0.0000102 3,0.00009874,-0.19577302,0.44336317,-0.00003561,-0.00001358,0.00003200 ,-0.00006096,-0.00006081,0.00043724,-0.00054675,-0.00009970,-0.0001078 7,0.00165020,-0.00362358,0.00121748,0.05778902,0.03777632,-0.18202455, 0.00011350,-0.00016688,0.00006043,-0.15162743,-0.05458156,0.35983343,0 .00000394,-0.00001556,-0.00003654,0.00008401,0.00009429,-0.00018728,0. 00029792,0.00004759,0.00006039,-0.00043231,0.00315994,0.00017895,-0.02 249213,0.03490626,0.02311612,-0.00008124,0.00004232,-0.00006425,-0.035 81290,0.06464342,0.03011815,0.31608656,-0.00005794,-0.00003503,-0.0000 2427,-0.00024086,-0.00018868,0.00002816,-0.00048749,-0.00009066,-0.000 10863,-0.00045154,0.00001732,-0.00108002,0.08004145,-0.07139829,-0.022 48165,-0.00000604,-0.00024852,0.00001734,0.01446844,0.00302643,0.00855 034,-0.15959399,0.45731721,0.00002357,0.00003987,0.00001605,0.00009661 ,0.00005006,0.00004527,0.00017156,0.00003029,0.00004780,0.00013569,-0. 00307305,0.00107781,-0.01908497,0.03981139,0.00972799,-0.00000691,0.00 006504,0.00003730,0.07565365,-0.05793131,-0.01408442,-0.13206359,-0.11 970340,0.38813733,-0.00115946,-0.00011473,-0.00034778,-0.00003503,0.00 000685,0.00000182,-0.00006961,-0.00001188,-0.00001579,-0.00006407,0.00 010897,-0.00008223,-0.00004282,0.00005610,-0.00001269,0.00012915,0.000 01353,0.00035311,-0.00002810,0.00001226,0.00003953,-0.00002567,0.00005 692,-0.00002078,0.94307704,-0.00036296,-0.00001563,-0.00009125,-0.0000 1117,0.00000301,-0.00000014,-0.00001992,-0.00000309,-0.00000460,-0.000 01654,0.00003846,-0.00002652,-0.00001333,0.00001857,-0.00000329,0.0000 3170,-0.00001063,0.00010639,-0.00000735,0.00000468,0.00001214,-0.00000 717,0.00001920,-0.00000810,0.28198511,0.10729578,0.00052293,0.00006305 ,0.00012716,0.00001638,-0.00000339,0.00000279,0.00002960,0.00000499,0. 00000720,0.00002600,-0.00005111,0.00004153,0.00001875,-0.00002436,0.00 000514,-0.00001082,0.00000292,-0.00017453,0.00001181,-0.00000469,-0.00 001539,0.00001052,-0.00002538,0.00001092,-0.40759164,-0.12430103,0.198 71472,-0.00081670,0.00020213,0.00008857,-0.00073589,0.00260094,-0.0057 4628,0.00341596,0.00072107,0.00097064,-0.09566569,-0.02130591,0.055492 28,-0.00071492,0.01440244,0.01525786,0.00317887,0.00014978,0.00052587, -0.00036344,0.00201343,0.00107494,-0.00226518,0.00092293,-0.00019473,0 .00001949,0.00000606,-0.00000773,0.43089347,-0.00061439,-0.00038901,-0 .00215027,0.00093850,-0.00333611,-0.00291514,0.00145604,-0.00025296,0. 00016986,0.00064021,-0.10271283,0.01143521,0.00906584,-0.03480059,-0.0 2315797,-0.00334620,-0.00123245,0.00130005,-0.00164842,0.00426930,-0.0 0122332,0.00017027,-0.00096876,0.00246765,-0.00015144,-0.00004995,0.00 006978,0.01098506,0.44779736,-0.00135881,0.00042086,0.00040985,-0.0014 9649,-0.00162889,0.00029588,-0.00045260,-0.00025031,0.00004146,0.05034 219,0.04355004,-0.15288149,0.00300568,0.00127525,0.01284494,0.00176588 ,0.00100672,-0.00083291,0.00217271,-0.00604507,0.00060249,0.00000780,0 .00355401,-0.00397295,0.00004004,0.00001615,-0.00002086,0.00077567,-0. 00690452,0.45713655,-0.00163460,0.00034441,-0.00197982,-0.00022804,0.0 0053487,0.00139193,-0.00078862,-0.00003325,-0.00010272,0.00765314,-0.0 1759682,0.00670964,0.00013399,-0.00088635,-0.00088654,-0.03281491,-0.0 0429998,-0.00488029,-0.00005405,-0.00022661,-0.00025494,0.00028651,-0. 00025094,0.00017751,0.00014081,0.00004654,-0.00006245,-0.08150596,0.01 997616,-0.00607164,0.50447889,0.00451964,-0.00006881,0.00253894,0.0025 9265,-0.00054905,0.00112865,-0.00089463,-0.00017698,-0.00015035,-0.000 07473,-0.02223835,0.01470080,-0.00020765,-0.00100211,-0.00251014,-0.00 994210,-0.00658475,-0.00620254,-0.00009709,-0.00013892,-0.00012457,0.0 0019988,-0.00006133,0.00010136,0.00001277,-0.00000537,-0.00000582,0.01 665548,-0.10363679,0.00729358,0.05645566,0.42187849,-0.01953970,-0.002 12072,-0.01189203,-0.00106897,0.00082985,-0.00011293,-0.00015226,0.000 00779,-0.00002748,-0.00515345,0.03606177,-0.01560283,0.00017922,-0.005 73222,-0.00492744,0.01457667,-0.00117893,0.01383136,-0.00018911,0.0014 4889,-0.00056748,0.00062057,-0.00126059,0.00124044,0.00000885,0.000001 59,-0.00000509,-0.00232802,-0.00140227,-0.07115469,-0.06390523,-0.0391 5200,0.52461859,-0.00029946,0.00016563,-0.00006368,-0.00090911,-0.0026 5734,0.00105580,-0.00111045,-0.00032895,-0.00024112,-0.00133532,0.0073 9890,0.02281635,-0.11500570,0.06438084,0.00815744,-0.00010561,-0.00066 388,-0.00022377,0.00750725,-0.01181466,-0.00613868,0.00278004,0.004347 62,0.00459834,0.00004876,0.00001477,-0.00002338,-0.07807197,-0.0136842 8,-0.01437334,0.00079334,0.01039614,0.01068337,0.59627683,0.00026684,- 0.00078328,-0.00007623,-0.00121917,-0.00061337,-0.00010712,0.00052061, 0.00005339,0.00009188,-0.00087316,0.00750890,0.01457536,0.05592593,-0. 15980320,0.02736385,-0.00053699,-0.00028033,0.00000742,0.00283410,-0.0 2038823,0.00759002,0.00100176,0.00864590,-0.00161517,-0.00005360,-0.00 001763,0.00002373,-0.00939227,-0.09959580,-0.03889414,0.00216441,-0.02 266356,-0.01645867,0.04547265,0.44977522,-0.00014926,0.00075491,-0.000 18552,-0.00214033,-0.00172053,-0.00123726,0.00036481,0.00005183,0.0000 3852,0.00848821,-0.01219193,-0.04793211,0.01241873,0.02419779,-0.09754 045,0.00034122,-0.00038071,-0.00008537,-0.02139593,0.02751872,-0.00521 602,0.00706843,-0.00485095,0.00436410,-0.00000319,-0.00000127,0.000001 99,-0.01147945,-0.02240271,-0.10995269,0.00272924,-0.00020637,0.009026 91,-0.05028524,-0.06977990,0.55119863,-0.00012656,-0.00007561,-0.00028 506,0.01455557,0.00622293,-0.01509003,-0.00330154,0.00000551,-0.001927 07,-0.02772228,-0.01249079,0.01328256,-0.00079526,0.00131286,0.0003724 3,-0.00021097,0.00002278,0.00014266,-0.00011036,-0.00073843,0.00037788 ,-0.00025136,0.00054266,-0.00055116,0.00001168,0.00000402,-0.00000593, -0.13352477,-0.01389790,-0.01643050,-0.02215099,0.00799849,-0.00960452 ,-0.00579315,-0.00664359,-0.01005279,0.57572020,0.00024094,-0.00011266 ,0.00044226,-0.00233011,0.00225057,0.01063741,-0.00023955,-0.00079178, -0.00175612,-0.01898210,-0.00302884,0.00618680,-0.00213517,-0.00029972 ,-0.00006479,0.00022059,0.00011461,-0.00013898,0.00003781,-0.00019921, -0.00046969,0.00013186,-0.00010532,-0.00006309,0.00006874,0.00002164,- 0.00003091,-0.00704476,-0.07211405,0.00036209,0.02299651,0.00489723,0. 00710851,-0.02017606,-0.00410694,-0.00843869,0.09334821,0.22183123,0.0 0012087,-0.00005813,0.00002253,0.01796796,0.01858394,-0.04757530,-0.00 225344,-0.00175896,0.00332484,0.03484667,0.01306844,-0.00513001,-0.000 21749,0.00066331,0.00026502,-0.00008013,-0.00005345,-0.00005876,-0.000 01209,0.00038193,0.00013892,-0.00018232,-0.00023605,0.00014489,-0.0000 1627,-0.00000508,0.00000795,-0.02580099,-0.00256567,-0.09053544,-0.009 30878,0.00126210,-0.00248036,-0.02572530,-0.00605971,-0.00672730,0.017 21882,-0.11684706,0.63107446,-0.00172022,-0.00063560,-0.00175434,-0.00 066950,0.00015600,-0.00021043,-0.00006726,-0.00001518,-0.00002024,0.00 006830,0.00050797,0.00002949,0.00009480,0.00113875,0.00063223,0.000389 53,-0.00076652,-0.00054569,-0.00007268,-0.00001783,0.00027997,-0.00020 387,0.00033419,-0.00024477,-0.00013015,-0.00004013,0.00005787,-0.00050 342,0.00906123,0.01127426,-0.07622263,0.00109635,0.00568542,-0.0011383 3,0.00125396,-0.00160823,-0.00013473,0.00136003,0.00087631,0.57849214, 0.00062326,-0.00012616,0.00091736,-0.00067204,0.00033405,-0.00033333,0 .00014496,0.00002762,0.00003689,0.00019293,0.00056995,-0.00183492,0.00 029048,-0.00151682,-0.00144137,0.00184845,0.00095123,-0.00039742,0.000 00337,0.00037801,-0.00025061,0.00024471,-0.00041003,0.00034452,0.00006 900,0.00002137,-0.00003015,0.00605201,-0.02686674,-0.02182021,0.003769 25,-0.10543228,-0.04334174,0.00230132,-0.00200810,0.00312525,-0.000407 24,-0.00048983,-0.00081879,0.00503378,0.52189026,-0.00011774,-0.001185 70,0.00101144,0.00032483,-0.00004476,0.00002656,-0.00017883,-0.0000362 7,-0.00004343,0.00074727,0.00030429,-0.00034264,-0.00028529,0.00146228 ,0.00105415,0.00278739,0.00012377,-0.00110402,-0.00007956,-0.00017725, 0.00028832,-0.00026209,0.00042091,-0.00029548,0.00001360,0.00000251,-0 .00000598,0.00241576,-0.00028058,0.00919730,0.00896038,-0.04398784,-0. 13528482,-0.00128195,0.00171913,-0.00144729,0.00068247,0.00015809,0.00 049105,0.00462604,-0.06467374,0.49984930,-0.04025869,0.00365188,-0.015 72241,0.00049875,-0.00013606,-0.00011815,0.00040822,0.00008352,0.00010 027,-0.00133557,-0.00345557,0.00256920,-0.00012379,-0.00125849,-0.0007 5522,-0.33156132,-0.08763267,0.13262021,0.00013490,-0.00020032,-0.0003 3693,0.00028435,-0.00026131,0.00014507,-0.00048719,-0.00014554,0.00018 049,-0.02010506,0.01220551,-0.01023328,-0.16361195,-0.01917327,-0.0397 3522,-0.00043604,0.00212247,0.00049990,0.00027429,0.00068876,-0.000842 24,-0.00104237,-0.00793074,-0.01215289,0.71197247,0.00669664,-0.040636 90,0.01160394,-0.00037908,0.00006950,-0.00061671,0.00052386,0.00007306 ,0.00009609,-0.00177656,0.00060880,-0.00046747,0.00011584,0.00020854,0 .00010549,-0.08492103,-0.08904808,0.05115492,-0.00000422,0.00004153,0. 00008872,-0.00002586,0.00004047,-0.00002471,-0.00031854,-0.00007262,0. 00013631,0.02464820,0.00713058,0.00757189,-0.01315233,-0.06463327,0.00 360735,0.00267997,-0.00176088,0.00063806,0.00146945,-0.00445102,0.0009 9670,-0.01880417,-0.00530712,-0.01005669,0.12210755,0.19068205,-0.0298 5341,0.00827661,-0.09654230,0.00102287,-0.00039113,-0.00014229,0.00069 724,0.00011798,0.00013784,0.00081399,-0.00268136,0.00173555,0.00047975 ,-0.00086897,-0.00070274,0.12591833,0.04997511,-0.16699316,0.00013509, -0.00018175,-0.00047008,0.00032161,-0.00047033,0.00013606,0.00078125,0 .00023930,-0.00034539,-0.01098915,0.00541154,-0.00671077,-0.04535222,- 0.00020240,-0.09913636,0.00060668,-0.00033831,0.00138299,-0.00026863,- 0.00048134,0.00077676,-0.02477631,-0.00936330,-0.01655660,-0.01973603, -0.05651024,0.39005338,-0.00006297,0.00002380,-0.00001669,-0.08860097, 0.00285757,-0.05629902,0.00404216,-0.00264418,0.00695645,-0.00562915,- 0.00269817,0.00101909,0.00043542,0.00037088,-0.00001011,0.00033050,0.0 0015411,0.00012295,-0.00007794,-0.00012639,0.00044399,-0.00010298,0.00 032235,-0.00019224,0.00003955,0.00001148,-0.00001749,-0.01758236,-0.00 913550,0.01802465,-0.00054977,-0.00194697,0.00142743,-0.00051484,-0.00 029952,0.00181639,-0.21457961,-0.04712876,0.04504599,0.00021301,-0.000 14926,0.00002442,-0.00033517,0.00025277,-0.00071898,0.66688930,0.00004 909,0.00000771,0.00010534,0.00200002,-0.04846477,0.03773710,-0.0013754 6,0.00587712,0.00474095,-0.00038916,0.00123918,-0.00010722,-0.00054131 ,-0.00009673,-0.00014602,-0.00004751,-0.00005135,-0.00000467,-0.000017 57,0.00007786,0.00026490,-0.00008659,0.00021314,-0.00008613,0.00000241 ,0.00000126,-0.00000163,-0.00744722,0.00010575,0.00233375,0.00066393,- 0.00005590,-0.00030981,0.00034768,-0.00068235,0.00014017,-0.06479442,- 0.09174964,0.04023106,-0.00003556,-0.00053240,-0.00011740,-0.00003967, -0.00025179,0.00002710,0.12167812,0.20564822,-0.00021768,0.00014703,-0 .00030857,-0.05378595,0.03866101,-0.23405895,0.00213348,0.00357250,-0. 00419648,-0.00764456,-0.00336476,0.00240633,-0.00051673,-0.00104237,-0 .00032125,0.00021856,0.00012750,-0.00000704,0.00004765,0.00027706,-0.0 0085489,0.00037746,-0.00015340,-0.00001609,-0.00000915,-0.00000121,-0. 00000020,0.00984289,0.00041743,0.01072147,-0.00181288,-0.00229355,0.00 071571,-0.00149047,0.00007799,0.00220965,0.10817981,0.05548393,-0.1775 8117,0.00053332,0.00086916,-0.00031315,0.00013691,0.00114978,-0.000178 96,0.01280744,-0.10600439,0.56410108,0.00000201,0.00002612,-0.00002571 ,-0.00519457,-0.00517715,0.00857343,0.00294439,-0.00049530,-0.00166813 ,-0.00166106,0.00078700,-0.00476990,0.00057628,-0.00008481,0.00029207, 0.00012615,0.00008025,-0.00003547,0.00005351,-0.00008051,-0.00008134,0 .00007095,-0.00012625,0.00009507,-0.00001889,-0.00000569,0.00000905,-0 .01319096,0.00279749,-0.02783333,-0.00153257,-0.00152706,-0.00017799,- 0.00344180,0.00110055,0.00039450,-0.14580225,-0.01132721,-0.03427963,0 .00017703,0.00049541,-0.00020327,-0.00012816,0.00055914,0.00020060,0.0 6365153,0.01662658,-0.00618239,0.67446053,-0.00005480,-0.00000268,0.00 001211,-0.00274656,0.00501999,0.00353938,-0.00281067,0.00551743,0.0029 4854,-0.00036811,0.00038178,0.00002702,-0.00036699,-0.00019146,-0.0002 6109,0.00006328,0.00005269,0.00003854,-0.00000233,0.00010584,-0.000201 25,0.00001150,-0.00014050,0.00010723,-0.00000515,-0.00000094,0.0000022 5,-0.00052791,0.00433192,-0.00548871,0.00000132,-0.00107019,-0.0002715 1,-0.00150300,-0.00076808,-0.00052321,0.00334637,-0.07289501,0.0482501 6,0.00010886,-0.00022572,0.00006414,0.00014675,0.00015028,-0.00009333, 0.00219479,-0.00006447,0.01279840,0.12850768,0.20389548,-0.00001814,0. 00002249,0.00014365,-0.00034717,0.00143267,0.00045592,0.00728875,0.005 15719,-0.00590545,-0.00051137,0.00196722,-0.00561769,0.00026555,0.0004 3588,0.00031145,0.00027707,0.00007591,0.00001272,-0.00011039,-0.000310 58,0.00023483,-0.00004732,0.00029232,-0.00019718,0.00002258,0.00000758 ,-0.00001121,-0.01514672,-0.00273902,0.00077751,0.00161577,-0.00103388 ,0.00063893,0.00099711,0.00015834,0.00048841,-0.09025055,0.03513810,-0 .27871520,0.00018386,-0.00023923,0.00007082,-0.00012704,-0.00039657,-0 .00049776,0.04817036,0.02620880,-0.05237921,-0.00692569,-0.13269796,0. 64822520,-0.03185753,-0.00752505,-0.00414961,-0.00005991,0.00003178,0. 00000727,-0.00006177,-0.00001199,-0.00001660,0.00111308,0.00013340,-0. 00020381,0.00001116,0.00002606,-0.00003569,-0.16924124,-0.00354861,-0. 07172749,-0.00001224,-0.00004763,-0.00001452,-0.00000993,0.00001045,-0 .00004034,-0.00093601,-0.00031896,0.00039434,-0.00126756,-0.00035971,0 .00017128,0.00210116,-0.00169386,0.00410713,-0.00020345,-0.00016407,-0 .00029759,0.00010237,0.00040104,-0.00011442,0.00006558,0.00014384,0.00 008252,-0.09773952,-0.02685528,0.01884538,0.00008426,-0.00004271,0.000 03046,-0.00006552,-0.00002764,0.00002275,0.61128201,-0.02104043,0.0012 7320,0.00742138,0.00000533,0.00000913,-0.00003127,-0.00002071,-0.00000 161,-0.00000257,0.00068150,-0.00013696,-0.00004978,-0.00008353,-0.0000 1741,-0.00004242,-0.00330934,-0.07103040,0.00430156,-0.00001497,-0.000 02358,-0.00000353,0.00002090,0.00002636,0.00000368,-0.00061280,-0.0000 0039,0.00026469,-0.00123487,-0.00056168,0.00029619,-0.00291729,0.00581 213,0.00100995,0.00002039,0.00013985,-0.00004094,-0.00009305,0.0002621 3,-0.00012117,0.00040037,0.00025259,0.00041085,-0.01421131,0.00232853, 0.00258875,-0.00004881,0.00004366,0.00001300,0.00001444,0.00001250,0.0 0005018,0.10733453,0.20780732,0.05272222,0.01939363,-0.02851038,0.0000 3002,-0.00001103,0.00019892,-0.00017519,-0.00003047,-0.00003577,0.0002 1111,0.00054540,-0.00028991,-0.00017865,0.00009454,0.00002868,-0.07513 669,0.00295655,-0.15321309,-0.00003451,-0.00001513,0.00008591,-0.00005 639,0.00013669,-0.00007108,0.00138551,0.00045203,-0.00060847,-0.001719 70,-0.00033611,-0.00032585,0.00538505,0.00253445,-0.00080293,0.0001765 0,-0.00019656,-0.00047052,0.00005571,0.00060306,-0.00005664,-0.0011638 0,0.00006058,-0.00024572,-0.02518176,-0.00758338,0.01599128,-0.0000253 5,0.00005219,-0.00027814,-0.00017721,-0.00004344,0.00003817,-0.0464416 1,-0.12073975,0.63489949,-0.00000285,0.00000315,-0.00003418,-0.0154247 2,-0.00053520,-0.01834761,-0.03508156,0.00333902,-0.05097003,-0.001333 82,-0.00037379,-0.00010491,-0.00002736,-0.00010491,0.00037335,-0.00001 692,-0.00000633,-0.00001363,0.00004181,-0.00014696,-0.00027033,0.00015 594,-0.00007026,0.00001772,-0.00001627,-0.00000470,0.00000614,0.003551 78,-0.00125593,0.00332355,-0.00000619,0.00034153,-0.00006302,-0.000374 51,0.00016357,-0.00047572,-0.03621447,-0.02429513,0.05031561,-0.000028 32,0.00022959,-0.00012129,0.00017383,0.00002685,0.00006311,-0.32313428 ,-0.04682102,-0.06085702,-0.03697843,-0.00084624,-0.03163976,-0.000003 74,0.00003769,-0.00002455,0.68595697,-0.00003074,-0.00001053,-0.000033 33,0.00911427,0.00725004,0.00545383,-0.00621666,0.00739382,-0.00872465 ,-0.00078953,-0.00058653,0.00018958,0.00014214,-0.00005530,0.00002407, -0.00003049,-0.00000554,0.00001097,-0.00002367,-0.00014019,-0.00002973 ,0.00002368,-0.00000389,-0.00004058,-0.00000257,-0.00000159,0.00000227 ,-0.00019158,0.00382168,0.00266611,-0.00064762,-0.00011339,-0.00029524 ,0.00071143,0.00024962,0.00026328,-0.01294113,0.00455708,0.00186109,-0 .00000356,0.00005010,-0.00005278,0.00002023,0.00020783,0.00006344,-0.0 6533173,-0.07649401,-0.00098245,-0.00074006,-0.00016932,0.00020312,-0. 00000010,-0.00003239,-0.00004638,0.13758036,0.18938499,0.00001093,-0.0 0000851,0.00001115,-0.05470331,-0.00341965,-0.03103407,-0.01437777,0.0 0007708,-0.00684104,0.00247630,0.00123228,-0.00093344,-0.00004447,0.00 007830,0.00013310,-0.00002384,-0.00005695,0.00002363,-0.00003422,0.000 01605,-0.00000686,-0.00001311,0.00000983,-0.00000571,-0.00000585,-0.00 000222,0.00000374,0.00005606,0.00198301,-0.00253094,-0.00057317,0.0003 7215,-0.00012069,-0.00017791,-0.00036928,-0.00037599,0.00814081,-0.009 08565,0.04778323,-0.00000122,0.00006716,0.00000927,0.00000721,0.000085 81,-0.00003221,0.00879386,0.01618638,-0.11373053,-0.03119105,0.0002117 2,-0.02963805,-0.00000855,-0.00000506,-0.00000183,-0.00227079,-0.15325 029,0.69923885,-0.00002012,-0.00000410,-0.00007287,0.00239252,0.001642 87,-0.00252440,-0.05047396,-0.02099903,0.02721954,-0.00080881,-0.00053 471,-0.00011675,-0.00008427,-0.00000953,-0.00028540,-0.00020615,0.0000 0402,-0.00003519,0.00014409,0.00008365,-0.00002146,0.00004517,-0.00022 482,0.00011088,-0.00001960,-0.00000562,0.00000824,0.00299673,-0.000577 61,-0.00100415,-0.00043520,-0.00016262,-0.00039405,-0.00099246,0.00006 193,-0.00009658,-0.00420027,0.01736694,-0.07414226,-0.00015897,-0.0003 3395,-0.00002704,0.00014125,0.00021778,0.00032694,-0.06131372,-0.02045 590,0.02092558,-0.31463094,-0.05502738,-0.02128326,-0.00001930,-0.0000 3136,-0.00000429,0.05341070,0.00023419,0.03989022,0.65121054,-0.000028 33,0.00001663,-0.00004809,0.00160975,-0.00102460,-0.00019872,-0.011135 64,0.00313885,0.00454992,-0.00077308,0.00025358,-0.00052086,-0.0000191 4,-0.00014249,-0.00009465,-0.00010250,0.00000361,-0.00002539,-0.000060 42,-0.00010922,-0.00007795,0.00002192,-0.00002328,-0.00001322,-0.00000 978,-0.00000256,0.00000482,-0.00125663,0.00569181,0.00271665,-0.001329 32,-0.00052334,-0.00041288,0.00140665,0.00006901,0.00017078,0.00664513 ,0.01199482,-0.01817431,-0.00016763,-0.00026813,-0.00007626,0.00003838 ,0.00040588,0.00013914,-0.02031960,-0.00705189,0.00645449,-0.03974254, -0.07382647,0.01420719,-0.00002279,-0.00000717,-0.00004022,0.01104024, 0.00550258,0.02309135,0.11180842,0.18680279,0.00001306,-0.00000571,0.0 0000728,-0.00263630,-0.00022079,-0.00314457,-0.01028531,-0.00446820,0. 01475132,0.00186847,-0.00001059,0.00213780,0.00017837,-0.00007443,0.00 002293,0.00002145,-0.00001137,0.00001811,-0.00001576,0.00004775,0.0000 3844,-0.00002727,-0.00001776,0.00004824,-0.00000037,-0.00000068,0.0000 0121,0.00126417,0.00301029,-0.00453840,-0.00050485,-0.00016228,-0.0002 8115,-0.00038611,0.00023132,-0.00004412,-0.03447155,-0.00830473,0.0064 0349,-0.00004681,-0.00001742,-0.00005707,-0.00002440,0.00014984,0.0000 4833,0.02145674,0.00661749,-0.00572741,-0.08218365,-0.00061983,-0.1346 6981,-0.00003895,-0.00000152,-0.00003409,-0.00127651,0.01303467,-0.042 34576,0.05829863,-0.13920786,0.71239018,-0.00002618,-0.00001192,-0.000 00204,-0.00025420,-0.00003451,0.00024996,-0.00055925,-0.00010017,-0.00 011981,-0.00055835,0.00168870,-0.00072924,-0.19720267,0.07891501,0.102 08440,0.00007338,-0.00013548,0.00001490,-0.02952561,-0.00340793,0.0670 0388,-0.11029132,0.06693739,-0.02010221,0.00004888,0.00001558,-0.00002 145,0.00110308,-0.00454901,0.00264329,-0.00016204,-0.00032844,-0.00172 749,-0.01134405,0.01001361,-0.00527471,0.00117080,-0.00035066,-0.00019 637,0.00042437,-0.00062861,0.00045889,-0.00042319,0.00006468,-0.000426 76,0.00034340,0.00012668,-0.00058878,-0.00002479,-0.00010162,0.0005262 9,0.00003579,0.00000798,0.00011383,-0.00002339,-0.00004385,0.00004185, -0.00031438,0.00000047,-0.00000240,0.41602565,0.00004216,0.00003145,0. 00000915,0.00039976,-0.00008228,0.00014886,0.00068022,0.00012922,0.000 15612,0.00017505,-0.00123593,0.00074834,0.07753322,-0.13420233,-0.0342 7967,-0.00005184,0.00021488,0.00001569,0.02498034,-0.01400217,-0.00363 355,0.06457441,-0.28804722,0.10973297,-0.00004567,-0.00001517,0.000020 08,0.00221683,-0.00039157,-0.00200235,0.00001757,-0.00027903,0.0004339 0,0.01335934,-0.01514501,-0.01133327,-0.00018629,0.00017490,0.00034216 ,-0.00019792,0.00015567,-0.00016723,0.00010585,-0.00005335,0.00024400, -0.00083162,-0.00084176,-0.00028766,-0.00020547,0.00032076,-0.00056334 ,-0.00000284,-0.00002760,-0.00008502,-0.00004513,-0.00006458,0.0000010 7,0.00034024,0.00003382,-0.00001027,-0.10379154,0.55159372,0.00003798, 0.00001447,0.00002036,0.00003371,0.00009478,-0.00034233,0.00037552,0.0 0007704,0.00007474,0.00013275,-0.00080052,0.00073940,0.10575993,-0.040 18353,-0.16369372,0.00001115,0.00018532,-0.00001296,0.03930676,0.03500 657,-0.06661648,-0.01795052,0.10684451,-0.15376061,-0.00002760,-0.0000 0909,0.00001229,-0.00096197,0.00058556,-0.00221354,0.00003070,0.000159 06,0.00079004,-0.01100423,-0.00331789,0.00910057,-0.00013387,0.0001203 2,0.00019058,-0.00016343,0.00026643,-0.00024534,0.00021443,-0.00005961 ,0.00033947,-0.00021825,-0.00034413,0.00062192,0.00002505,0.00014980,- 0.00031108,0.00001029,-0.00001414,-0.00007057,0.00000904,-0.00000571,- 0.00001350,0.00012740,0.00002988,-0.00003042,-0.25760898,-0.23943793,0 .70772531,-0.17328253,-0.03107896,0.00250515,-0.00008167,0.00001728,0. 00032415,-0.00033600,-0.00005699,-0.00006552,-0.00013021,0.00074541,-0 .00031811,-0.00020442,0.00028612,0.00015409,-0.00201895,-0.00029480,-0 .01127657,-0.00005718,0.00001104,0.00018722,-0.00011028,0.00023278,-0. 00010315,0.00052096,0.00017561,-0.00024120,-0.00082139,-0.00152969,0.0 0018101,0.00334649,0.00023005,-0.00056767,0.00024791,-0.00024913,-0.00 047276,0.00005333,0.00076905,-0.00010110,-0.00224717,0.00044737,0.0000 7247,-0.03254371,0.00000891,-0.03539713,0.00010843,0.00007724,-0.00045 433,-0.00022057,-0.00003290,0.00014751,-0.10209032,-0.01669838,0.03295 357,-0.00007387,-0.00003969,0.00000123,-0.00007406,-0.00008386,-0.0000 2909,0.00019541,-0.00016628,-0.00013755,0.49375554,-0.03593451,-0.0403 4319,0.00345574,0.00003146,-0.00001295,0.00012867,-0.00005969,-0.00000 975,-0.00001116,0.00003441,0.00029400,-0.00015355,-0.00014570,0.000051 89,0.00010646,0.01253787,0.01049816,0.01388323,0.00002710,-0.00003792, 0.00004364,-0.00001246,0.00005513,-0.00003912,0.00031832,0.00007610,-0 .00014506,-0.00013504,-0.00024689,-0.00024778,-0.00021028,0.00171714,0 .00172525,0.00019796,0.00005773,-0.00031093,0.00002615,0.00015688,0.00 001198,-0.00004193,-0.00028089,0.00041494,-0.00670324,0.00706698,0.001 27549,-0.00001871,0.00003499,-0.00016307,-0.00005396,0.00000165,0.0000 1575,-0.02307739,-0.08221486,0.07326139,-0.00001194,-0.00001128,0.0000 0641,-0.00000300,-0.00003028,-0.00000508,0.00003396,-0.00002061,-0.000 03056,0.05285754,0.12821607,0.02482436,0.00845857,-0.04228719,-0.00009 741,0.00002916,0.00008097,-0.00011152,-0.00001641,-0.00002105,-0.00064 462,0.00043583,-0.00013694,0.00000565,0.00010854,0.00005936,-0.0655631 1,0.00242114,-0.05662762,-0.00002244,0.00005736,0.00007407,-0.00004500 ,0.00005581,-0.00001176,-0.00096557,-0.00030028,0.00043536,0.00065227, -0.00077377,-0.00046207,-0.00043459,0.00138826,-0.00515011,0.00000294, -0.00009348,0.00006066,-0.00001692,0.00007145,0.00007621,-0.00081032,0 .00050486,-0.00009655,-0.00612065,0.00741623,-0.02814560,0.00007971,0. 00001075,-0.00010641,-0.00000009,-0.00001612,0.00005086,0.05810877,0.0 7764639,-0.33210566,-0.00003007,-0.00001258,0.00000443,-0.00005600,-0. 00003175,0.00001413,0.00005587,-0.00003582,-0.00004523,0.13161297,-0.1 2505869,0.71059831,0.00002691,-0.00001236,0.00012085,-0.00317762,-0.00 331497,0.00262189,-0.25828812,-0.04065832,-0.04481587,0.00135328,0.000 95081,-0.00075015,0.00008940,0.00029283,0.00009739,0.00025638,-0.00001 830,0.00007119,-0.00015762,0.00008120,0.00036787,-0.00019831,0.0003684 1,-0.00012116,0.00005797,0.00001650,-0.00002420,-0.00329567,-0.0008488 1,0.00037926,0.00056163,0.00045041,0.00025244,0.00081745,-0.00042528,- 0.00014934,0.00054404,-0.00349900,0.01544875,0.00004202,-0.00007589,0. 00009957,-0.00031059,-0.00034937,-0.00055780,-0.00630564,0.00954946,-0 .03889898,-0.04646564,-0.01385924,0.00783098,0.00004086,0.00001936,0.0 0010511,-0.12601838,0.00676584,-0.08371443,-0.17533014,-0.05818343,0.1 2174320,0.00043356,-0.00053884,-0.00027119,0.00023696,0.00003684,0.000 09162,0.59891008,0.00001344,0.00000368,0.00003251,-0.00461989,0.006362 34,0.00146419,-0.04074446,-0.05028930,0.00017386,0.00024378,0.00034675 ,-0.00011198,0.00008111,0.00011008,0.00014315,0.00007853,-0.00000001,0 .00001027,-0.00001441,-0.00001650,0.00009157,-0.00002585,0.00010619,-0 .00004180,0.00001052,0.00000312,-0.00000490,-0.00034933,-0.00099687,0. 00046739,0.00025014,0.00029158,0.00019306,0.00012667,-0.00001592,-0.00 014600,-0.00374582,-0.00799310,0.02058828,0.00002646,0.00011624,0.0000 4726,-0.00007597,-0.00014542,-0.00015856,0.02513105,0.00555066,-0.0125 0222,-0.02810358,-0.00123493,-0.01248371,0.00001471,0.00000819,0.00002 535,-0.01109632,-0.07731658,0.04650662,-0.04009560,-0.09531760,0.07701 486,0.00013213,-0.00016133,-0.00008987,0.00004773,0.00001080,0.0000220 7,0.10469807,0.20877518,0.00000636,-0.00001015,-0.00001065,0.00755814, 0.00269076,0.00489142,-0.04442787,0.00022697,-0.08211420,0.00018751,-0 .00004567,0.00003638,-0.00000511,0.00009186,-0.00023831,-0.00004481,0. 00002022,-0.00001243,0.00004460,0.00011512,0.00013494,-0.00007060,-0.0 0002169,0.00003123,0.00000914,0.00000280,-0.00000508,-0.00123274,0.000 16280,-0.00229014,-0.00010122,-0.00029612,-0.00006431,-0.00011877,0.00 001831,0.00022316,0.01614487,0.02120762,-0.06597627,-0.00005823,-0.000 27023,0.00007293,-0.00008253,0.00004166,0.00006159,-0.09847404,-0.0272 3340,0.00823437,0.06273068,0.00110619,0.05723943,0.00000138,-0.0000254 1,0.00002368,-0.01543832,0.06292248,-0.31673365,0.05205223,0.06008027, -0.24784639,-0.00005350,0.00006749,0.00003100,0.00001890,0.00001086,-0 .00000099,0.01355061,-0.13397388,0.67231375,0.00668000,-0.00059142,0.0 0256248,0.00008828,-0.00001313,-0.00001182,0.00016111,0.00002746,0.000 03801,0.00003282,-0.00034213,0.00031747,0.00013141,-0.00014338,0.00002 766,-0.04377319,-0.01026849,0.00405700,0.00005950,-0.00001669,-0.00010 089,0.00005380,-0.00015761,0.00007628,0.00287428,0.00073545,-0.0008797 0,0.00021497,0.00051347,-0.00017938,-0.00103232,-0.00050183,0.00074090 ,-0.00015977,0.00016210,0.00003543,-0.00003929,-0.00025584,0.00006143, 0.00050880,-0.00019669,-0.00003504,0.00381274,0.00248574,-0.00919086,- 0.00009346,-0.00001192,0.00003685,0.00007543,0.00002282,-0.00006536,-0 .18730320,-0.03500513,0.03402746,0.00004051,0.00001527,0.00001801,0.00 004517,0.00002955,0.00001783,-0.00013531,0.00012819,0.00008731,-0.0087 8314,-0.00629549,0.01693665,-0.00012503,-0.00002734,-0.00002335,0.6172 0820,0.00043924,0.00568675,0.00293528,0.00002788,-0.00001570,-0.000010 55,0.00005653,0.00000909,0.00001434,0.00007256,-0.00016547,0.00011654, 0.00006824,-0.00004398,0.00000153,-0.00496317,-0.00193651,-0.00229744, 0.00000893,-0.00001009,-0.00004709,0.00001943,-0.00005878,0.00002605,0 .00084720,0.00057384,-0.00039061,-0.00019163,0.00015058,-0.00002118,-0 .00022816,0.00079190,0.00007985,-0.00002372,0.00001834,0.00001333,-0.0 0003037,-0.00003976,-0.00000064,0.00037598,-0.00001289,-0.00010650,0.0 0153163,0.00304036,-0.00104958,-0.00003251,0.00000190,0.00001325,0.000 01677,0.00001123,-0.00001180,-0.03756424,-0.07326493,0.01913540,0.0000 0073,-0.00000463,0.00000641,0.00001248,0.00000171,-0.00000833,-0.00005 184,0.00003229,0.00003371,-0.01016676,0.00032483,0.00755773,-0.0000390 2,-0.00000163,-0.00001156,0.10222805,0.19515095,-0.00110647,0.00229820 ,-0.00398683,-0.00007434,0.00001775,0.00002744,-0.00011803,-0.00002012 ,-0.00002646,-0.00002937,0.00026537,-0.00019645,-0.00007950,0.00010774 ,0.00001139,-0.01672393,-0.00682764,0.01308837,-0.00003112,0.00001157, 0.00006975,-0.00003855,0.00010085,-0.00004959,-0.00102920,-0.00039249, 0.00130044,-0.00005564,-0.00048834,0.00021812,-0.00043240,-0.00013150, 0.00103107,0.00010077,-0.00010076,-0.00006412,0.00003041,0.00020075,-0 .00006293,-0.00019463,0.00020010,0.00013658,-0.00625424,-0.00046745,-0 .00137881,0.00007535,0.00000422,-0.00004082,-0.00005001,-0.00001170,0. 00005898,0.04556765,0.02193971,-0.11994120,-0.00002351,-0.00000528,-0. 00000589,-0.00004112,-0.00002166,-0.00000973,0.00008915,-0.00008061,-0 .00005906,0.03155689,0.01048821,-0.01269556,0.00009162,0.00001722,0.00 000587,0.03200772,-0.07408069,0.64200401,0.00002892,0.00005680,0.00001 148,0.00005186,0.00000043,0.00001213,0.00005737,0.00001743,0.00001693, 0.00065366,-0.00285552,0.00120048,-0.00595414,0.04637274,-0.01554480,0 .00002804,0.00009615,0.00003559,-0.19230266,0.14629075,0.01285916,-0.1 5616081,0.00690981,0.09427732,-0.00001129,-0.00000489,0.00000627,0.000 01368,0.00219751,-0.00347776,0.00012768,0.00007667,0.00092758,-0.00057 536,-0.00176042,0.00561827,-0.00044201,0.00003901,0.00012626,-0.000180 59,0.00023963,-0.00018915,0.00008080,-0.00004198,0.00013378,-0.0000701 3,-0.00000741,0.00004425,0.00002878,0.00000549,-0.00020911,-0.00002025 ,-0.00001129,-0.00006689,-0.00009172,-0.00003855,-0.00003843,0.0001580 3,-0.00000789,0.00003072,0.01885713,-0.04711635,0.03320804,-0.00009285 ,-0.00004208,-0.00000782,-0.00003454,-0.00005922,0.00010445,0.00005533 ,0.00002454,-0.00003710,0.38152059,-0.00002946,-0.00002152,-0.00004189 ,-0.00011098,-0.00002100,-0.00009861,-0.00002388,-0.00000488,-0.000007 57,-0.00020253,0.00413122,-0.00094957,0.02356106,-0.09256649,0.0678421 1,-0.00004656,-0.00005703,-0.00003219,0.13124929,-0.26155032,0.0011210 5,0.00828917,-0.10175671,0.00951975,0.00000691,0.00000270,-0.00000337, -0.00050230,-0.00140377,0.00337344,-0.00006644,0.00001882,-0.00085789, -0.00218197,0.00247335,0.00270705,0.00043940,0.00010961,-0.00018586,0. 00014215,-0.00020963,0.00016984,-0.00006132,0.00001036,-0.00005074,0.0 0006718,0.00003815,0.00017543,-0.00012213,-0.00008656,0.00008587,0.000 03990,0.00000270,0.00004972,0.00007302,0.00002406,0.00000988,-0.000120 42,0.00004092,-0.00005851,-0.00900118,-0.01432437,0.03549567,0.0000632 2,0.00002822,0.00000440,0.00001134,0.00002268,-0.00009157,-0.00004625, -0.00001542,0.00002879,-0.16927908,0.68716746,-0.00000267,-0.00004328, 0.00001363,0.00009610,0.00001849,0.00014962,-0.00004877,-0.00001216,-0 .00001421,-0.00000348,-0.00286625,-0.00016203,0.00369572,0.03744104,-0 .02753280,0.00001534,-0.00005907,0.00001239,0.02818243,-0.02000255,-0. 09810604,0.09324831,0.01189138,-0.21412610,0.00000938,0.00000477,-0.00 000594,0.00097551,-0.00075410,-0.00000716,-0.00008237,-0.00006486,-0.0 0034130,0.00596274,0.00324265,-0.00762431,0.00006073,0.00009154,0.0001 0961,0.00009596,-0.00013884,0.00014278,-0.00004918,-0.00000147,-0.0001 3054,-0.00007890,-0.00002670,-0.00028600,-0.00012311,-0.00005041,0.000 03029,-0.00000387,-0.00000579,0.00004585,-0.00003806,0.00001385,0.0000 3343,0.00000355,-0.00000083,0.00000191,-0.00172771,0.08504938,-0.06550 154,0.00006838,0.00003745,0.00001454,0.00002570,0.00001015,0.00000939, -0.00003410,-0.00001819,0.00002493,-0.13733143,-0.27301703,0.59461960, -0.00082209,0.00064151,-0.00257504,-0.00005766,0.00001229,0.00002591,- 0.00011137,-0.00001885,-0.00002432,-0.00004247,0.00023106,-0.00017883, -0.00007901,0.00009737,-0.00000044,0.00232659,-0.00075479,0.00294159,- 0.00003505,0.00001054,0.00006661,-0.00003819,0.00009632,-0.00004504,-0 .00403494,-0.00085220,0.00143967,-0.00007692,-0.00036839,0.00011819,0. 00028155,0.00005864,0.00018611,0.00008750,-0.00009239,-0.00004446,0.00 002869,0.00017022,-0.00004071,-0.00028693,0.00015011,0.00005384,-0.004 17558,-0.00130736,0.00199572,0.00005968,0.00001366,-0.00003934,-0.0000 4584,-0.00000965,0.00004669,-0.03668759,-0.00832500,-0.00884328,-0.000 02317,-0.00001382,-0.00000898,-0.00003373,-0.00002339,-0.00000804,0.00 008360,-0.00007543,-0.00005344,0.00056993,0.00068466,-0.00439065,0.000 08763,0.00002164,0.00001073,-0.22642254,-0.02783639,-0.06115057,-0.000 03159,0.00002612,0.00002072,0.63659079,-0.00017842,0.00003574,-0.00053 294,-0.00001889,0.00000960,-0.00000425,-0.00002632,-0.00000442,-0.0000 0706,-0.00003173,0.00007131,-0.00003006,-0.00001937,0.00002726,-0.0000 0487,-0.00069152,0.00180164,0.00150118,-0.00000397,0.00001193,0.000024 88,-0.00000694,0.00002466,-0.00000610,-0.00071604,-0.00158725,-0.00003 791,0.00004139,-0.00008746,0.00001186,0.00007956,-0.00021780,0.0000670 1,-0.00000316,-0.00002751,-0.00001480,0.00000013,0.00004303,-0.0000025 0,-0.00013369,0.00002639,0.00000149,-0.00104556,-0.00015104,0.00029243 ,0.00002877,-0.00002758,-0.00000490,-0.00001022,-0.00000740,0.00000341 ,-0.01004148,0.00188092,-0.00436853,-0.00000618,0.00002276,-0.00000107 ,-0.00000499,0.00000155,0.00000299,0.00001975,-0.00001814,-0.00001587, -0.00052227,0.00033054,-0.00069190,0.00001834,-0.00000952,0.00000437,- 0.01997809,-0.07192423,0.00560712,-0.00001213,0.00000599,0.00000275,0. 11984940,0.17621823,0.00039819,0.00014022,-0.00067287,0.00001580,-0.00 000235,-0.00000890,0.00002377,0.00000410,0.00000491,0.00002526,-0.0000 6197,0.00004298,0.00001521,-0.00002046,-0.00000070,0.00524388,0.001904 26,-0.00144940,0.00000760,-0.00000259,-0.00001414,0.00000844,-0.000019 73,0.00000871,0.00088360,-0.00014888,0.00078140,-0.00002589,0.00007732 ,-0.00003689,0.00014944,0.00008782,-0.00033023,-0.00002231,0.00002138, 0.00000449,-0.00000934,-0.00003103,0.00001151,0.00000698,-0.00004258,- 0.00002061,0.00035157,-0.00020170,0.00101384,-0.00001215,-0.00000896,0 .00000744,0.00000723,0.00000401,-0.00001182,0.00470229,-0.00104602,0.0 1620996,0.00000241,0.00000822,0.00000217,0.00000863,0.00000588,0.00000 165,-0.00001876,0.00001461,0.00001196,0.00203764,0.00068433,-0.0006279 0,-0.00001744,-0.00000799,-0.00000034,-0.11304543,-0.00614292,-0.19158 646,0.00000552,-0.00000542,-0.00000440,-0.00655534,-0.09413173,0.71675 823,-0.00332195,-0.00101547,0.00095132,-0.00004400,0.00001170,-0.00001 284,-0.00005336,-0.00000900,-0.00001390,-0.00002795,0.00014332,-0.0001 5189,-0.00004614,0.00005182,-0.00001059,-0.00088681,-0.00045332,0.0021 4545,-0.00001569,0.00000564,0.00003004,-0.00001836,0.00005595,-0.00003 121,-0.00242061,-0.00058329,0.00226162,0.00000817,-0.00018125,0.000079 98,0.00027023,0.00006616,-0.00007896,0.00005526,-0.00005286,-0.0000026 4,0.00002489,0.00007663,-0.00002976,-0.00015802,0.00006486,0.00002665, 0.00037545,-0.00040977,0.00178136,0.00004128,-0.00000265,0.00001073,-0 .00002548,-0.00000591,0.00002762,-0.00475402,-0.00878119,0.03766951,-0 .00001132,-0.00000326,-0.00000900,-0.00001891,-0.00001036,-0.00000811, 0.00004948,-0.00004744,-0.00002906,-0.00212726,-0.00006782,-0.00281939 ,0.00004155,0.00000947,0.00000894,-0.12285140,-0.00938657,-0.02185541, -0.00002187,0.00001857,0.00001250,0.03856886,0.01130245,-0.02414195,0. 70505994,-0.00112215,-0.00053061,0.00007193,-0.00000013,0.00000100,-0. 00000704,-0.00002017,-0.00000256,-0.00000490,0.00000756,0.00006364,-0. 00002040,-0.00002302,0.00000318,-0.00000487,0.00030585,0.00022487,0.00 093556,-0.00000296,0.00000686,0.00001898,-0.00000191,0.00002069,-0.000 01509,-0.00073716,-0.00168976,0.00042662,-0.00000932,-0.00008015,0.000 01165,0.00005237,0.00009895,-0.00000045,-0.00002696,-0.00003731,0.0000 4644,0.00000334,0.00002574,-0.00001341,-0.00007611,0.00001781,0.000001 61,0.00006993,-0.00023245,0.00070946,0.00002026,0.00000274,0.00001231, -0.00000130,-0.00001479,0.00000165,-0.00595491,0.00173123,0.01300658,- 0.00001344,0.00000035,-0.00000842,0.00000017,0.00000316,0.00000108,0.0 0001016,-0.00000334,-0.00002081,-0.00021695,0.00179083,-0.00142009,0.0 0001444,0.00000008,0.00000343,-0.01756351,-0.07616533,0.03207178,-0.00 001048,0.00001232,0.00000686,0.01658821,0.01033040,0.00100734,0.125327 82,0.17605262,0.00205391,0.00045602,0.00006140,0.00003831,-0.00000822, -0.00000725,0.00006467,0.00001117,0.00001503,0.00008332,-0.00013374,0. 00009650,0.00004055,-0.00005824,0.00000683,-0.00166781,0.00011037,-0.0 0345625,0.00002272,-0.00001287,-0.00003964,0.00002389,-0.00005704,0.00 002377,0.00274894,0.00050311,-0.00068331,-0.00003289,0.00017311,-0.000 03756,-0.00013786,-0.00005208,0.00005435,-0.00005086,0.00005231,0.0000 0990,-0.00000868,-0.00007490,0.00001348,0.00013113,-0.00008598,-0.0000 1145,-0.00028329,0.00045598,-0.00176520,-0.00003444,-0.00000723,0.0000 1588,0.00002328,0.00000001,-0.00002432,0.01893747,0.00819092,-0.017015 37,0.00001095,0.00000771,0.00000504,0.00001905,0.00001435,0.00000250,- 0.00005030,0.00004724,0.00002919,-0.00326512,-0.00180891,0.00553028,-0 .00005097,-0.00001245,-0.00000866,0.03085198,0.04456640,-0.29203915,0. 00001656,-0.00001028,-0.00001252,-0.05770428,-0.00679456,-0.03472657,0 .04966481,-0.07335432,0.65277693,0.00038383,-0.00038261,0.00135526,0.0 0001362,-0.00000222,-0.00000446,0.00003159,0.00000528,0.00000727,-0.00 001323,-0.00006348,0.00005744,0.00002766,-0.00002830,0.00000380,-0.003 44443,-0.00109720,0.00045666,0.00001217,0.00000068,-0.00001886,0.00001 139,-0.00003018,0.00001618,0.00029299,0.00022017,-0.00354581,0.0000359 4,0.00009700,-0.00004284,-0.00019866,0.00001995,0.00011326,-0.00003286 ,0.00002728,0.00001454,-0.00001146,-0.00004646,0.00001133,0.00011847,- 0.00003622,-0.00001040,0.00145406,0.00074991,-0.00180218,-0.00001711,- 0.00000524,0.00000767,0.00001364,0.00000297,-0.00001323,0.00459368,0.0 0118485,-0.00719551,0.00000672,0.00000485,0.00000368,0.00000828,0.0000 0581,0.00000311,-0.00002751,0.00002371,0.00001628,0.00025949,-0.000073 22,0.00150822,-0.00002437,-0.00000631,-0.00000484,-0.05666859,-0.00967 344,-0.03026132,0.00001058,-0.00000941,-0.00000718,-0.29558114,-0.0722 0112,0.10393855,-0.02040415,-0.00774672,0.02572354,0.69960360,0.000091 02,-0.00002102,0.00051627,0.00000389,-0.00000043,-0.00000018,0.0000160 6,0.00000312,0.00000390,0.00000848,-0.00003109,0.00001303,0.00001013,- 0.00001313,0.00000157,-0.00123582,0.00022769,0.00011869,0.00000280,-0. 00000317,-0.00001177,0.00000250,-0.00001282,0.00000249,0.00141734,0.00 235455,-0.00114909,0.00005014,0.00006303,0.00000122,-0.00001674,-0.000 17376,-0.00000278,-0.00000119,0.00001081,0.00001151,0.00000432,-0.0000 3597,0.00000552,0.00002927,-0.00002154,-0.00000971,0.00062759,0.000153 99,-0.00071125,-0.00001267,0.00001462,0.00000770,0.00000801,0.00000314 ,-0.00000392,0.00103242,0.00646103,-0.00081329,0.00000498,-0.00001141, 0.00000065,0.00000302,0.00000228,0.00000021,-0.00000849,0.00000987,0.0 0000606,0.00026247,-0.00023392,0.00074138,-0.00001242,0.00000382,-0.00 000274,-0.01689939,0.00402883,-0.01561233,0.00000572,-0.00000186,-0.00 000013,-0.06194527,-0.08187468,0.04028927,-0.00840101,-0.00874023,0.01 149331,0.12429252,0.17472316,-0.00005809,0.00028833,-0.00072061,-0.000 02018,0.00000358,0.00001385,-0.00004246,-0.00000732,-0.00000916,-0.000 01247,0.00008136,-0.00005916,-0.00003070,0.00003737,0.00000073,0.00028 986,0.00003872,0.00075806,-0.00001402,0.00000361,0.00002646,-0.0000149 5,0.00003632,-0.00001528,-0.01102643,-0.00289809,0.00379024,-0.0000062 1,-0.00013258,0.00005620,0.00005590,-0.00008911,0.00009032,0.00003629, -0.00003214,-0.00002069,0.00000886,0.00005874,-0.00001115,-0.00011596, 0.00005530,0.00002762,-0.00139882,-0.00038212,0.00074796,0.00002095,0. 00001005,-0.00002019,-0.00001545,-0.00000470,0.00001663,-0.00679812,-0 .00073585,-0.00081055,-0.00000816,-0.00000767,-0.00000279,-0.00001243, -0.00000795,-0.00000196,0.00003146,-0.00002808,-0.00002010,-0.00021905 ,0.00022203,-0.00187741,0.00003312,0.00000895,0.00000381,0.01313910,-0 .00576078,0.05911735,-0.00001082,0.00000797,0.00000795,0.04185567,0.02 594945,-0.15960639,0.02983769,0.01250298,-0.03891484,0.05436474,-0.071 42935,0.65667854,0.00202674,0.00061676,-0.00001397,0.00002768,-0.00000 742,0.00000905,0.00003211,0.00000519,0.00000823,0.00003266,-0.00006473 ,0.00006332,0.00002313,-0.00002931,0.00001163,-0.00063273,-0.00018206, -0.00010363,0.00001394,-0.00000666,-0.00001734,0.00001197,-0.00003218, 0.00001520,0.00979031,0.00233323,-0.00293738,-0.00002112,0.00007731,-0 .00003074,-0.00007291,-0.00002161,0.00000572,-0.00002921,0.00002710,-0 .00000786,-0.00001069,-0.00002908,0.00001234,0.00005909,-0.00003028,-0 .00000655,-0.00002739,0.00021635,-0.00059303,-0.00002416,0.00000079,-0 .00000859,0.00001008,0.00000275,-0.00001195,0.00514284,0.00061838,-0.0 0546642,0.00000437,0.00000157,0.00000509,0.00001053,0.00000386,0.00000 068,-0.00002828,0.00002702,0.00001593,-0.00251879,-0.00126079,0.002731 07,-0.00002555,-0.00000497,-0.00000608,0.01966844,-0.00918937,0.076803 21,0.00000866,-0.00000591,-0.00000707,-0.05903106,-0.01190663,-0.00447 686,-0.29219622,-0.06046082,0.04109295,0.03642848,0.01662004,-0.062780 12,0.63048861,0.00058022,-0.00045307,-0.00013553,-0.00000849,0.0000049 5,0.00000548,0.00000964,0.00000181,0.00000184,0.00001962,-0.00000995,- 0.00001898,0.00001026,0.00000109,0.00000659,0.00002811,-0.00009218,-0. 00021505,0.00000673,-0.00000434,-0.00001038,0.00000171,-0.00000672,0.0 0000150,0.00109744,0.00197241,0.00046630,0.00000229,0.00001995,0.00001 993,-0.00000230,-0.00007442,-0.00001502,0.00000910,0.00000634,-0.00001 960,0.00000075,-0.00000304,0.00000437,0.00001175,-0.00000923,-0.000001 57,-0.00014205,0.00031419,-0.00011429,-0.00000852,0.00000514,-0.000003 50,0.00000056,0.00000408,-0.00000268,0.00011452,0.00636972,0.00067054, 0.00001304,-0.00000410,0.00000125,0.00000080,-0.00000133,0.00000093,-0 .00000066,0.00000146,0.00000605,-0.00067297,-0.00021895,0.00067239,-0. 00001042,0.00000034,-0.00000126,-0.00222939,0.00119096,0.02115713,-0.0 0000071,0.,0.00000019,-0.01144808,-0.00694845,-0.00158431,-0.07059344, -0.08219849,0.02553831,0.01020883,0.01235257,-0.00710657,0.11608178,0. 17764908,-0.00015106,-0.00003329,-0.00018250,-0.00000502,0.00000152,0. 00000237,-0.00000894,-0.00000156,-0.00000245,-0.00002313,0.00001577,-0 .00001040,-0.00000514,0.00000933,-0.00000334,-0.00092636,-0.00026898,0 .00090629,-0.00000487,0.00000283,0.00000519,-0.00000430,0.00000879,-0. 00000309,0.00467100,0.00223824,-0.00527295,0.00001735,-0.00000981,-0.0 0000099,0.00002377,-0.00000380,-0.00001365,0.00000826,-0.00000661,-0.0 0000151,0.00000069,0.00000521,0.00000027,-0.00000832,0.00000806,-0.000 00257,0.00024055,-0.00002176,0.00040559,0.00000493,0.00000179,-0.00000 502,-0.00000264,0.00000119,0.00000320,-0.00318549,0.00109812,-0.004946 64,-0.00000105,-0.00000115,0.00000049,-0.00000239,-0.00000183,0.000000 05,0.00000799,-0.00000672,-0.00000370,0.00157333,0.00044480,-0.0004180 1,0.00000694,0.00000172,0.00000231,0.03449502,0.01118332,-0.01348246,- 0.00000212,-0.00000047,0.00000237,-0.00849783,-0.00246725,-0.00117687, 0.10254230,0.03992910,-0.16027905,-0.02251132,0.00240373,-0.03846134,- 0.00232066,-0.09641100,0.72216066,-0.00244015,-0.00031670,-0.00053639, -0.00005254,0.00001254,-0.00000041,-0.00008493,-0.00001412,-0.00001999 ,-0.00006919,0.00017853,-0.00013887,-0.00005884,0.00007472,-0.00001356 ,0.00049153,0.00014295,0.00076222,-0.00003048,0.00001503,0.00005057,-0 .00002945,0.00007772,-0.00003605,-0.01640729,-0.01070036,0.01716197,0. 00002001,-0.00023554,0.00007125,0.00022830,0.00003924,-0.00000988,0.00 006865,-0.00007534,-0.00000566,0.00001949,0.00010581,-0.00002534,-0.00 019381,0.00009999,0.00001831,-0.00062089,-0.00060142,0.00158843,0.0000 5552,0.00000237,-0.00000807,-0.00002868,-0.00000701,0.00003343,-0.0034 2986,-0.00131648,0.00343883,-0.00001992,-0.00000501,-0.00000889,-0.000 02494,-0.00001360,-0.00000475,0.00006748,-0.00006212,-0.00004219,0.001 90116,0.00095260,-0.00244017,0.00006780,0.00001236,0.00001145,-0.00481 445,0.00495011,-0.02751008,-0.00002394,0.00001852,0.00001754,0.0139599 2,-0.00343121,0.03142390,-0.05691958,-0.01745286,0.01387394,-0.1117250 8,-0.01593350,0.02521393,-0.22322057,-0.01820086,-0.11937270,0.6304075 0,-0.00064727,-0.00007373,-0.00029715,0.00000142,-0.00000304,0.0000020 2,-0.00002726,-0.00000501,-0.00000656,-0.00003823,0.00006187,-0.000039 79,-0.00002463,0.00002249,-0.00000793,0.00036257,-0.00009551,0.0001682 1,-0.00000325,0.00000405,0.00002021,-0.00000863,0.00002730,-0.00001204 ,-0.01066403,0.01416021,0.00444588,-0.00000169,-0.00007669,0.00001871, 0.00008174,0.00001909,-0.00001201,-0.00000140,-0.00001909,0.00001018,0 .00001222,0.00002863,-0.00000795,-0.00006611,0.00003498,0.00000678,-0. 00029820,-0.00024239,0.00053752,0.00001182,-0.00000432,-0.00000174,-0. 00001353,-0.00000383,0.00000731,-0.00101244,-0.00129979,0.00103513,-0. 00000367,0.00000502,-0.00000178,-0.00000802,-0.00000518,0.00000114,0.0 0002106,-0.00001839,-0.00001063,0.00032467,0.00021478,-0.00071393,0.00 002110,0.00000284,0.00000436,0.00489372,-0.00527950,0.00096592,-0.0000 0960,0.00000522,0.00000398,-0.01061200,0.00312751,0.01094817,-0.010104 01,0.00565037,-0.00429590,-0.00816851,-0.07064068,0.04399846,-0.026052 55,-0.06654349,-0.00664380,0.11416995,0.17420081,0.00019172,-0.0003599 1,0.00113714,0.00002342,-0.00000561,-0.00001059,0.00004737,0.00000809, 0.00001050,0.00000989,-0.00009513,0.00007154,0.00003536,-0.00004278,0. 00000260,-0.00163014,-0.00041921,-0.00009025,0.00001577,-0.00000443,-0 .00002841,0.00001648,-0.00004185,0.00001873,0.01697926,0.00440221,0.01 481916,0.00003073,0.00015292,-0.00005320,-0.00016921,0.00000898,0.0000 1981,-0.00004136,0.00003895,0.00002368,-0.00001067,-0.00007132,0.00001 421,0.00014417,-0.00006061,-0.00001809,0.00144044,0.00054421,-0.001331 01,-0.00002749,-0.00000420,0.00001840,0.00001875,0.00000281,-0.0000196 7,0.00262687,0.00111411,-0.00226214,0.00001143,0.00000366,0.00000319,0 .00001303,0.00000833,0.00000339,-0.00003622,0.00003320,0.00002294,0.00 068266,0.00011770,0.00088383,-0.00003736,-0.00000674,-0.00000507,-0.02 836075,0.00071878,-0.05191155,0.00001373,-0.00001125,-0.00000882,0.075 83801,0.02109350,-0.01485736,-0.03037564,-0.01471401,0.05403570,-0.023 03681,0.03248670,-0.29556067,-0.07109067,0.00480249,-0.19188803,0.0098 9571,-0.07767615,0.62628779,0.00172451,0.00012571,0.00065526,0.0000499 3,-0.00001044,-0.00000108,0.00009477,0.00001605,0.00002188,0.00007881, -0.00015688,0.00012304,0.00006111,-0.00007746,0.00001668,-0.00059711,- 0.00013147,-0.00044814,0.00003786,-0.00001639,-0.00005462,0.00003422,- 0.00007998,0.00003135,-0.93064253,-0.27219700,0.39304663,-0.00001738,0 .00021956,-0.00006336,-0.00021050,-0.00002593,-0.00000823,-0.00006994, 0.00007558,0.00000592,-0.00001650,-0.00009999,0.00002445,0.00018954,-0 .00009613,-0.00002311,0.00087298,0.00054843,-0.00128350,-0.00005580,-0 .00000293,0.00001151,0.00002697,0.00000816,-0.00003252,0.00201180,0.00 132503,-0.00244653,0.00002216,0.00000396,0.00000916,0.00002671,0.00001 370,0.00000188,-0.00006875,0.00006389,0.00003972,-0.00088478,-0.000555 34,0.00171505,-0.00007786,-0.00001434,-0.00001313,-0.00527558,-0.00118 536,0.00100623,0.00001826,-0.00001122,-0.00001465,0.01059609,0.0006243 5,0.00005276,0.00207124,0.00041788,-0.01023226,-0.01384750,-0.00752418 ,0.02641640,-0.05006063,-0.01298648,0.00790847,-0.23199394,-0.05107758 ,0.06341234,1.21474774,0.00056681,0.00003188,0.00015465,0.00001204,-0. 00000253,-0.00000063,0.00002745,0.00000444,0.00000648,0.00002615,-0.00 005163,0.00004056,0.00001991,-0.00002472,0.00000640,-0.00014102,0.0000 3717,-0.00013140,0.00000857,-0.00000470,-0.00001627,0.00001046,-0.0000 2588,0.00001134,-0.27219692,-0.12357428,0.12004795,-0.00001122,0.00006 324,-0.00002820,-0.00007510,0.00003262,0.00000724,-0.00001549,0.000021 48,-0.00000334,-0.00000923,-0.00002437,0.00000717,0.00005801,-0.000032 37,-0.00000057,0.00023149,0.00007288,-0.00037604,-0.00001361,-0.000004 71,-0.00000004,0.00000938,0.00000202,-0.00000946,0.00081508,-0.0006880 3,-0.00092916,0.00000382,0.00000344,0.00000333,0.00000813,0.00000441,0 .00000001,-0.00002189,0.00002025,0.00001139,-0.00033393,-0.00011535,0. 00052299,-0.00002204,-0.00000570,-0.00000429,-0.00099938,-0.00179356,0 .00058189,0.00000661,-0.00000409,-0.00000546,0.00118899,0.00751941,0.0 0228685,-0.00020248,0.00803143,-0.00132214,-0.00965174,-0.00385525,0.0 0905995,-0.01084625,-0.00244654,-0.00081737,-0.05103934,-0.07367383,0. 02434768,0.34084202,0.19612015,-0.00082288,-0.00010934,-0.00015567,-0. 00002360,0.00000421,-0.00000130,-0.00004235,-0.00000727,-0.00000974,-0 .00003935,0.00007217,-0.00005222,-0.00002589,0.00003550,-0.00000726,0. 00009486,0.00002453,0.00030952,-0.00001785,0.00000704,0.00002249,-0.00 001539,0.00003588,-0.00001317,0.39305906,0.12005286,-0.21278958,0.0000 1416,-0.00009859,0.00002418,0.00008785,0.00001121,0.00001054,0.0000341 2,-0.00003289,-0.00000471,0.00000763,0.00004384,-0.00000942,-0.0000798 0,0.00004324,0.00000653,-0.00023162,-0.00021535,0.00055660,0.00002394, 0.00000386,-0.00000348,-0.00001274,-0.00000222,0.00001557,-0.00080470, -0.00062746,0.00113939,-0.00000872,-0.00000448,-0.00000466,-0.00001153 ,-0.00000726,-0.00000152,0.00002974,-0.00002861,-0.00001766,0.00042499 ,0.00027339,-0.00079965,0.00003498,0.00000773,0.00000626,0.00079103,0. 00061998,-0.00380798,-0.00000761,0.00000478,0.00000692,-0.00289453,0.0 0160350,-0.00638730,-0.00730785,-0.00073513,0.00164550,0.03917408,0.01 210730,-0.01813929,-0.00464111,-0.00378172,0.01655990,0.06308801,0.024 25298,-0.11607888,-0.48016881,-0.15227681,0.33687745,-0.00036628,-0.00 020764,-0.00101785,-0.00262606,0.00074733,0.00199882,0.00014668,0.0000 2841,0.00004602,-0.00048597,0.00432954,-0.00155267,0.00002938,-0.00013 320,-0.00013732,-0.00496961,-0.00090932,-0.00375833,-0.00006250,0.0001 1680,0.00005545,-0.00004672,-0.00002026,0.00004512,-0.00001477,-0.0000 0507,0.00000667,0.00733477,0.00471858,-0.00945309,-0.13614499,-0.06624 276,0.10249931,0.00011350,-0.00027391,0.00014125,0.00036283,0.00017928 ,-0.00057550,0.00007248,0.00065300,0.00067815,-0.02022432,-0.01360961, 0.02222975,-0.00167386,0.00113037,-0.00173963,-0.00020935,0.00004624,0 .00000904,-0.00024435,0.00002790,0.00097602,-0.00000862,-0.00005920,0. 00011627,0.00017092,0.00005702,0.00003392,-0.00003753,0.00003854,0.000 02508,-0.00049174,-0.00008278,0.00022417,-0.00014506,-0.00003799,0.000 07308,-0.00027448,0.00008656,-0.00043038,0.00004953,-0.00004746,0.0000 0920,-0.00009613,-0.00003092,0.00010389,0.00003412,0.00001518,0.000014 89,-0.00002817,-0.00001713,-0.00005757,-0.00000828,-0.00000559,-0.0000 0363,-0.00000910,0.00000389,0.00001138,0.00001721,0.00000599,-0.000008 84,0.15766016,-0.00000960,0.00065004,-0.00057444,-0.00091393,0.0004617 4,-0.00103717,-0.00019580,-0.00001575,-0.00005468,0.00216597,-0.007106 42,0.00212914,0.00028079,0.00018864,-0.00014174,-0.00092773,0.00077838 ,-0.00026660,-0.00002298,-0.00016769,-0.00009134,0.00008553,0.00004915 ,-0.00009143,0.00000039,0.00000116,0.00000024,-0.01579679,-0.01193810, 0.01888457,-0.06506404,-0.09652717,0.07859503,-0.00066647,0.00029407,0 .00050768,-0.00060157,0.00082729,-0.00063086,0.01315897,0.00824244,-0. 01706419,-0.00163241,-0.00285625,0.00307669,0.00146696,-0.00032784,0.0 0199228,0.00028911,0.00012701,0.00033280,0.00015030,0.00044216,0.00015 494,0.00008186,-0.00000722,-0.00017258,-0.00028048,-0.00013594,-0.0000 6498,0.00011756,-0.00011925,-0.00003845,-0.00023868,-0.00025349,0.0002 3953,0.00018661,0.00009151,-0.00014429,-0.00002039,-0.00000689,-0.0000 6211,-0.00007195,0.00011106,-0.00007003,-0.00000358,-0.00004158,0.0000 0567,0.00001629,-0.00001911,-0.00000282,-0.00000978,0.00001053,-0.0000 0655,-0.00000813,0.00001147,0.00000150,0.00000136,0.00001348,0.0000024 6,0.00000008,-0.00000991,-0.00000192,0.06858718,0.10852963,-0.00106311 ,-0.00022738,0.00093248,0.00226118,-0.00078366,-0.00052643,0.00006995, -0.00000034,0.00001061,-0.00066147,0.00249939,0.00001337,-0.00006771,0 .00009638,0.00006602,-0.00249449,-0.00001173,-0.00130117,-0.00004059,0 .00012660,0.00004984,-0.00007308,0.00003460,0.00000599,-0.00000809,-0. 00000249,0.00000421,0.00429347,0.00311387,-0.00620843,0.10476632,0.081 65652,-0.17388181,-0.00011661,-0.00038014,-0.00004452,0.00013575,0.000 12828,0.00014008,0.01487372,0.00876517,-0.02058281,-0.01071358,-0.0073 4959,0.00988433,-0.00048561,0.00021873,-0.00019526,-0.00024020,-0.0000 2294,-0.00021187,-0.00045286,-0.00001718,0.00087777,-0.00017081,0.0000 0560,-0.00009318,0.00018630,0.00006318,-0.00000320,0.00002561,0.000008 17,-0.00000954,0.00019524,-0.00003706,-0.00066495,-0.00009506,-0.00007 846,0.00013805,-0.00017482,0.00008744,-0.00021534,0.00000614,-0.000024 05,0.00004170,-0.00003920,-0.00004305,0.00004613,0.00000809,-0.0000102 7,-0.00000108,-0.00001102,-0.00000032,-0.00002823,0.00000293,0.0000020 7,0.00000102,-0.00001123,0.00000852,0.00000856,0.00001279,-0.00000161, -0.00000588,-0.10919801,-0.08403624,0.19297759,-0.00001639,0.00065462, 0.00004824,-0.00015726,-0.00015140,-0.00007834,-0.00012523,-0.00002337 ,-0.00003151,0.00127359,0.00098956,0.00064829,-0.01783300,0.00733429,- 0.00011426,-0.00018738,0.00072372,0.00026116,0.00086877,-0.00165711,0. 00103667,0.00040453,0.00143442,-0.00075214,-0.00001260,-0.00000484,0.0 0000583,-0.00361546,-0.00258776,-0.00016936,-0.00007286,-0.00004536,-0 .00034334,-0.29708758,-0.05853926,-0.03304475,0.00043281,-0.00019185,- 0.00042350,0.00007752,-0.00012230,0.00001455,-0.00021689,0.00102339,0. 00008195,0.00026305,0.00018315,0.00008960,0.00010202,-0.00022186,0.000 27334,-0.00011057,-0.00008646,-0.00005637,-0.00007126,0.00002703,-0.00 003396,-0.00007499,-0.00001886,-0.00005066,0.00095492,-0.00147715,-0.0 0264695,-0.00006096,-0.00009755,-0.00001977,0.00013297,0.00002878,-0.0 0000004,0.00004311,-0.00001971,-0.00002845,-0.00081088,0.00104013,0.00 060723,-0.00002767,0.00001556,0.00000615,-0.00002447,0.00003336,0.0000 1852,0.00001457,-0.00000980,-0.00001580,0.00000928,-0.00002013,-0.0000 0478,-0.00002191,0.00000953,0.00001684,0.00001898,0.00000554,-0.000008 61,-0.00000173,0.00011381,-0.00000133,0.32471130,0.00034134,-0.0004206 8,0.00037573,-0.00029167,-0.00047292,0.00011393,-0.00053944,-0.0001251 6,-0.00012140,0.00115663,0.00123537,0.00201403,0.04050286,-0.00522740, 0.00314635,0.00078064,0.00040078,-0.00008624,-0.00046391,0.00333624,-0 .00175831,-0.00022836,-0.00370894,0.00076264,-0.00004908,-0.00001607,0 .00002090,-0.02124674,-0.00553746,-0.00256107,-0.00076479,0.00054850,0 .00013447,-0.06423078,-0.05965102,-0.00654439,0.00119218,-0.00198651,- 0.00346470,0.00020691,0.00001475,-0.00006327,-0.00017269,-0.00152918,0 .00021544,0.00029006,0.00033081,-0.00017604,-0.00068445,-0.00043710,0. 00038650,0.00017200,-0.00015535,-0.00013036,-0.00010496,0.00012257,0.0 0001174,-0.00033030,0.00023202,-0.00013493,-0.00073185,0.00185112,0.00 413603,-0.00013947,-0.00005750,-0.00001097,0.00042646,0.00009313,-0.00 005043,0.00017479,0.00009746,-0.00010156,0.00156692,-0.00102405,-0.001 44794,-0.00010457,-0.00003287,0.00002062,-0.00007132,-0.00001885,0.000 06249,0.00002850,0.00001126,-0.00003232,0.00003665,0.00000751,-0.00000 740,-0.00008483,-0.00001150,0.00004219,0.00007201,0.00001876,-0.000032 03,0.00003236,-0.00003247,-0.00005799,0.05390857,0.07380081,0.00004028 ,0.00039977,-0.00029089,0.00101882,0.00043806,0.00092465,-0.00035701,- 0.00008793,-0.00006309,-0.00000536,0.00078504,0.00343809,-0.00721605,0 .00205041,0.00040410,0.00015227,0.00040489,-0.00016593,-0.00011156,-0. 00073927,0.00033999,-0.00018421,0.00067726,-0.00069482,-0.00000249,-0. 00000063,0.00000067,-0.02475574,-0.00942774,-0.00662440,-0.00007612,0. 00097449,0.00039377,-0.02997939,-0.00548585,-0.05346071,0.00077198,-0. 00281312,-0.00298264,0.00001690,0.00007952,-0.00012615,-0.00005921,-0. 00045906,0.00093489,-0.00044933,0.00038343,-0.00157530,-0.00072177,-0. 00027661,0.00020308,0.00021032,0.00006292,0.00003899,-0.00003814,0.000 05872,0.00008761,-0.00024121,0.00027466,-0.00001482,0.00064127,-0.0009 6994,-0.00042655,-0.00019235,-0.00010295,-0.00006276,0.00025539,0.0000 4106,-0.00005703,-0.00003012,0.00000617,-0.00000792,-0.00064193,0.0002 1966,0.00046748,-0.00000408,0.00001098,0.00000976,0.00002210,-0.000019 51,-0.00000231,-0.00000555,0.00000517,-0.00000291,-0.00001078,0.000025 47,0.00000165,0.00000629,-0.00002383,-0.00000191,-0.00000036,0.0000049 2,-0.00000186,0.00001800,0.00007578,0.00003188,0.03669344,0.00850433,0 .05400557,-0.00002337,0.00009483,-0.00019420,-0.00136162,-0.00177329,0 .00120674,0.00018113,0.00002970,0.00005802,0.00150755,-0.00004276,0.00 000912,0.00665554,0.00990067,-0.01966372,-0.00018425,0.00017633,-0.000 12333,-0.00187068,0.00260672,0.00054645,0.00005539,-0.00055022,-0.0001 2941,0.00002265,0.00000740,-0.00001034,0.00031872,0.00161783,-0.004301 88,0.00012978,0.00026015,0.00067866,-0.09225648,-0.04102715,0.09604537 ,0.00016702,0.00019776,0.00024772,-0.00013387,0.00014457,-0.00012119,- 0.00003810,-0.00028476,0.00055142,-0.00093351,-0.00009969,-0.00207125, -0.00008090,-0.00000462,0.00002678,0.00023253,0.00010479,0.00006876,0. 00006342,-0.00002597,0.00021026,0.00014126,0.00000895,0.00004228,0.000 59177,0.00042551,-0.00028161,-0.00012801,-0.00021091,-0.00009806,-0.00 014259,-0.00005914,-0.00000619,-0.00010333,0.00000091,0.00002904,0.000 43355,0.00105980,-0.00093476,0.00004083,0.00000775,-0.00000467,0.00003 927,0.00001021,-0.00002315,-0.00001921,-0.00000385,0.00001064,-0.00001 886,-0.00000414,0.00000311,0.00003996,0.00000755,-0.00001871,-0.000034 16,-0.00000971,0.00001462,0.00014737,0.00003363,-0.00002952,-0.0084441 7,-0.01048885,0.02554949,0.09557481,0.00022119,-0.00031938,0.00009684, -0.00138851,-0.00183475,0.00125875,0.00008186,0.00001498,0.00004342,0. 00069077,-0.00190932,-0.00743637,-0.01237389,-0.01676263,0.03013745,0. 00001668,-0.00001986,0.00003203,0.00433477,-0.00357067,-0.00130767,-0. 00007046,0.00003947,-0.00029126,-0.00000722,-0.00000219,0.00000289,0.0 0879110,0.01137840,-0.01382067,0.00036529,0.00064766,-0.00003565,-0.03 438511,-0.08554199,0.08018754,-0.00004236,0.00012296,0.00100948,-0.000 17067,0.00003674,0.00013732,0.00012365,-0.00003844,-0.00012025,-0.0009 3565,0.00033409,-0.00193704,-0.00014198,0.00006126,-0.00006024,-0.0001 0542,-0.00000003,-0.00002539,0.00002186,-0.00006511,0.00027474,0.00012 210,-0.00001841,0.00007953,-0.00074088,0.00088399,0.00034700,0.0000136 6,0.00003731,0.00008474,-0.00007476,-0.00004870,0.00001343,0.00002842, -0.00000460,-0.00000980,-0.00048572,-0.00089681,0.00193165,-0.00001335 ,-0.00000046,0.00000488,-0.00001498,-0.00000318,0.00000447,0.00000618, 0.00000019,-0.00000485,0.00000534,-0.00000373,-0.00000052,-0.00001193, -0.00000899,0.00000682,0.00000987,0.00000598,-0.00000346,0.00007949,-0 .00080143,-0.00035600,-0.00235032,-0.00168961,0.00437398,0.03742600,0. 10145767,-0.00008179,0.00002188,0.00010016,0.00220618,0.00150564,0.001 16969,0.00013297,0.00003785,0.00005275,-0.00000192,-0.00236602,-0.0053 8830,0.00123441,0.00353035,-0.00589041,-0.00019454,0.00002671,0.000029 39,-0.00047790,0.00016086,0.00130092,-0.00037763,0.00025908,-0.0001728 5,-0.00000709,-0.00000283,0.00000339,0.00952017,0.00955284,-0.01615852 ,0.00004912,0.00087613,0.00040533,0.08730109,0.08697723,-0.24631679,-0 .00010059,-0.00012310,0.00099479,-0.00023210,-0.00009910,-0.00002565,0 .00029758,-0.00025989,0.00008114,-0.00126924,-0.00008143,-0.00188425,- 0.00020569,0.00015100,-0.00019944,0.00000391,-0.00001196,0.00009503,-0 .00000961,-0.00011125,0.00011827,0.00021680,-0.00002040,0.00008099,0.0 0060288,-0.00121742,0.00062640,0.00004000,0.00008944,-0.00003260,-0.00 015707,-0.00004827,0.00008372,0.00003010,-0.00000235,-0.00001759,0.000 45547,-0.00010062,-0.00005173,-0.00001144,-0.00000889,0.00000359,-0.00 001578,-0.00000134,0.00000988,0.00000289,0.00000398,-0.00000285,0.0000 0769,-0.00000155,-0.00000078,-0.00001318,-0.00000421,0.00000386,0.0000 1038,0.00000497,-0.00000481,0.00001994,-0.00072440,0.00003789,-0.00151 961,-0.00274807,0.00586018,-0.09742323,-0.09456887,0.26378865,0.000019 37,-0.00003227,0.00012468,-0.00002431,-0.00001541,0.00002626,-0.000041 01,-0.00000216,-0.00001282,0.00033091,-0.00062365,-0.00042976,-0.00001 814,0.00003132,0.00005662,0.00025995,-0.00008950,-0.00043086,0.0000282 7,-0.00012795,-0.00003648,0.00003791,-0.00000127,-0.00002562,0.0000081 7,0.00000238,-0.00000441,-0.00028710,-0.00087374,0.00145898,-0.0013498 9,0.00055844,0.00084180,0.00002997,0.00010957,-0.00006954,-0.00019100, 0.00010564,-0.00006394,-0.14061547,-0.06186517,0.11308076,-0.00004154, 0.00069246,-0.00061139,0.00009599,0.00007965,-0.00003413,0.00002281,0. 00006198,0.00016489,0.00005674,0.00003163,-0.00008218,0.00005525,0.000 00569,-0.00002206,-0.00001326,-0.00003373,-0.00001451,0.00000875,-0.00 001009,-0.00000908,0.00000482,0.00001972,0.00004747,0.00003061,0.00000 438,-0.00001727,0.00001158,-0.00005081,0.00001303,-0.00002326,0.000029 93,-0.00001920,-0.00000205,0.00003593,-0.00000087,0.00000812,0.0000187 9,-0.00000713,0.00000289,-0.00000981,0.00000466,-0.00000378,-0.0000061 3,0.00000317,0.00001046,0.00000512,-0.00000268,-0.00001083,-0.00000261 ,0.00000633,0.00087478,0.00005439,-0.00017881,0.00000498,-0.00000418,0 .00001003,0.00000616,-0.00002711,-0.00005770,0.14783315,0.00009850,0.0 0004749,0.00005435,0.00024392,-0.00008179,0.00005555,0.00000934,-0.000 00102,0.00000419,0.00053681,-0.00146273,0.00016471,-0.00003680,0.00003 140,0.00004195,0.00002892,-0.00035840,-0.00008668,-0.00001079,0.000060 58,0.00003710,-0.00003487,0.00000649,0.00001512,-0.00000902,-0.0000035 8,0.00000436,0.00043998,0.00122007,0.00006663,0.01300146,0.00821200,-0 .01640292,-0.00017562,0.00005444,-0.00000605,0.00000297,-0.00007825,0. 00010879,-0.06382182,-0.08777441,0.07818096,0.00034421,0.00080163,0.00 077530,-0.00015047,0.00006893,-0.00021193,-0.00001301,-0.00001435,-0.0 0002670,-0.00011321,-0.00001565,-0.00002085,-0.00001391,-0.00000635,0. 00002436,0.00003568,0.00002176,0.00001862,0.00000280,0.00001226,-0.000 00254,-0.00002521,0.00007770,0.00005229,-0.00001483,-0.00001117,0.0000 2223,0.00003261,-0.00000632,-0.00002907,0.00001874,-0.00003093,0.00002 156,-0.00002113,-0.00000776,0.00000694,-0.00000200,-0.00002544,0.00000 458,0.00000558,0.00000516,-0.00000789,0.00000207,0.00001179,0.00000182 ,-0.00001417,-0.00000344,0.00000907,0.00001373,0.00000260,-0.00000695, 0.00011868,-0.00247784,-0.00364900,-0.00000935,-0.00000823,-0.00002266 ,-0.00001494,0.00011184,0.00009147,0.06821207,0.09417134,0.00011001,-0 .00001646,0.00019389,0.00034726,-0.00013214,0.00008751,0.00004648,0.00 001019,0.00001703,-0.00068792,0.00090367,0.00083492,-0.00000900,-0.000 08345,-0.00006297,0.00023894,0.00020086,0.00086645,-0.00002376,0.00011 371,0.00001025,-0.00001880,-0.00003243,0.00005094,0.00000185,0.0000008 9,-0.00000141,0.00003113,0.00183531,-0.00066277,0.01483924,0.00841491, -0.02069024,0.00000619,0.00003523,0.00001071,-0.00008900,-0.00017918,0 .00000857,0.11116017,0.07477499,-0.18247172,0.00198384,0.00091688,0.00 033284,-0.00027136,0.00010087,-0.00027642,0.00001951,0.00001181,-0.000 06523,-0.00071576,0.00002092,-0.00004738,0.00003216,0.00001442,0.00004 207,0.00003833,0.00001366,0.00003495,-0.00004811,0.00003969,0.00001801 ,0.00003922,0.00001765,0.00023560,-0.00003860,-0.00003150,-0.00001524, 0.00004804,0.00000077,-0.00001266,0.00003764,-0.00005254,0.00001949,-0 .00002648,0.00001243,-0.00000226,-0.00001340,-0.00000234,-0.00001981,0 .00002018,0.00000041,-0.00000785,-0.00000259,0.00000193,0.00000942,-0. 00000028,0.00000296,0.00001159,0.00000120,-0.00000225,0.00000276,-0.00 035533,-0.00377680,-0.00307585,-0.00000285,-0.00004304,-0.00001711,-0. 00001115,0.00006886,0.00011693,-0.12385020,-0.08063769,0.19975719,0.00 005214,-0.00020098,0.00024223,0.00005788,-0.00009922,0.00009249,0.0000 0949,0.00000360,-0.00000833,0.00007325,-0.00023994,0.00019997,0.000013 28,-0.00004897,-0.00003800,0.00047216,0.00014998,-0.00049265,0.0000150 0,-0.00001963,-0.00002126,0.00002636,-0.00003117,0.00001727,-0.0000228 2,-0.00000716,0.00001032,-0.00025916,0.00026312,-0.00058406,0.00328844 ,0.00068456,0.00165917,0.00004725,-0.00014616,0.00008478,-0.00058143,0 .00090026,0.00055517,-0.26903794,-0.04022361,-0.08981492,-0.00013851,0 .00028427,0.00035578,0.00011316,0.00050345,-0.00012906,-0.00058728,0.0 0061615,0.00008089,0.00013353,-0.00008152,-0.00013286,-0.00007952,-0.0 0005376,-0.00009400,0.00023832,0.00018797,0.00000087,-0.00002234,0.000 00879,0.00001772,-0.00012482,-0.00001461,-0.00010690,-0.00006853,-0.00 013556,0.00014924,0.00005181,0.00001279,-0.00003984,0.00000992,-0.0000 1207,-0.00001150,-0.00003573,-0.00001006,0.00001123,-0.00002086,-0.000 01036,0.00002692,0.00000630,0.00000585,-0.00001114,0.00001318,0.000003 09,-0.00000656,-0.00003113,-0.00001185,0.00001232,0.00003091,0.0000103 6,-0.00001420,0.00051497,-0.00032256,-0.00042854,-0.00001188,0.0000153 7,0.00000686,0.00000490,0.00001366,0.00001567,-0.01535875,-0.00148871, -0.00716285,0.29117399,-0.00045986,-0.00020812,-0.00033825,0.00014380, -0.00011562,0.00030627,-0.00033691,-0.00005802,-0.00006833,0.00026359, -0.00008419,0.00009176,0.00003534,0.00007615,0.00002832,-0.00027309,0. 00023066,-0.00006644,-0.00001192,0.00000448,0.00004107,-0.00002170,0.0 0002947,-0.00001935,-0.00003745,-0.00001218,0.00001697,-0.00116230,0.0 0029100,0.00005361,-0.01891025,-0.00448444,-0.00726820,0.00002786,0.00 015799,-0.00009606,0.00031211,-0.00046705,-0.00012442,-0.03792419,-0.0 5363548,-0.01483033,0.00118107,-0.00157149,-0.00256815,0.00032766,0.00 022585,-0.00064380,0.00041810,-0.00026366,0.00030408,0.00006587,-0.000 06721,-0.00019629,-0.00015439,-0.00005719,-0.00005343,0.00005013,0.000 04098,0.00008507,0.00005281,-0.00003310,-0.00001217,-0.00042595,-0.000 01989,-0.00033169,0.00028605,0.00000359,0.00011436,0.00011676,0.000055 54,-0.00007630,-0.00000849,0.00000132,0.00001102,-0.00007886,-0.000022 46,0.00001470,-0.00004736,-0.00001293,0.00004468,0.00002301,0.00000568 ,-0.00002843,0.00001937,0.00000079,-0.00000423,-0.00005683,-0.00001822 ,0.00003268,0.00005314,0.00001837,-0.00002313,0.00032925,0.00068019,0. 00054260,0.00002827,0.00007956,0.00005957,-0.00003823,0.00000866,-0.00 000151,-0.01110720,-0.00237115,-0.00545298,0.04140461,0.05549910,-0.00 026306,-0.00024883,-0.00043513,0.00003774,-0.00006085,0.00014639,-0.00 018842,-0.00002339,-0.00004431,-0.00000440,-0.00014527,0.00011631,0.00 004821,0.00004424,0.00001787,0.00048751,-0.00003623,0.00033475,0.00001 512,-0.00001136,0.00001252,0.00000136,-0.00000513,-0.00000609,-0.00006 174,-0.00001901,0.00002706,-0.00058103,0.00061754,0.00064449,-0.023509 74,-0.00434033,-0.01110668,-0.00001583,0.00016610,-0.00008381,-0.00003 421,0.00000783,0.00024825,-0.08846307,-0.01542436,-0.08317698,0.001703 95,-0.00314470,-0.00261108,0.00033284,0.00014471,-0.00042116,0.0001192 0,0.00014365,0.00032659,-0.00044837,0.00023980,-0.00049802,0.00001728, 0.00001016,-0.00003591,-0.00004164,-0.00001315,0.00003745,0.00001952,- 0.00001115,0.00000684,-0.00080610,-0.00005325,-0.00005975,0.00014266,- 0.00001122,0.00001687,0.00023470,0.00012975,-0.00014511,-0.00000704,0. 00000053,-0.00000395,-0.00014988,-0.00005015,0.00001783,-0.00007281,-0 .00002503,0.00006152,0.00005546,0.00001463,-0.00005898,0.00002803,0.00 000163,-0.00000395,-0.00009062,-0.00002754,0.00006920,0.00008981,0.000 02738,-0.00003811,-0.00019707,0.00089184,0.00079998,0.00001291,0.00008 231,0.00003861,-0.00002932,-0.00000901,-0.00001712,0.02103933,0.002444 89,0.01039670,0.09877860,0.02017433,0.08937129,0.00010987,-0.00001270, 0.00014558,0.00004596,-0.00007240,0.00015134,-0.00016684,-0.00002799,- 0.00003808,0.00025842,-0.00024810,-0.00024096,0.00003800,0.00011181,0. 00006947,0.00020499,0.00000704,-0.00005146,0.00001163,-0.00005337,0.00 003577,-0.00000879,0.00004188,-0.00004773,0.00001088,0.00000345,-0.000 00487,0.00006066,-0.00035734,0.00077353,-0.00198251,0.00063951,-0.0002 6423,-0.00004110,0.00006435,-0.00018148,0.00009102,0.00024242,0.000190 79,-0.08556510,0.08907302,-0.03013613,0.00005481,-0.00096366,-0.000160 05,0.00023864,0.00020772,-0.00033616,-0.00002278,0.00001305,0.00021610 ,-0.00003974,0.00010402,-0.00000087,-0.00010670,-0.00003459,-0.0000474 7,0.00006110,0.00006363,0.00001671,0.00008276,-0.00005290,-0.00001606, 0.00008043,0.00001207,0.00008250,0.00012818,-0.00002161,0.00009454,-0. 00002780,-0.00000441,0.00002407,-0.00003951,0.00003209,0.00000275,0.00 002151,0.00000107,-0.00000533,0.00001032,0.00000252,-0.00000935,-0.000 00361,-0.00000226,0.00000559,-0.00000707,-0.00000038,0.00000182,0.0000 1296,0.00000686,-0.00000729,-0.00001477,-0.00000568,0.00000673,-0.0000 7564,0.00012259,-0.00013197,0.00001857,0.00001996,0.00004040,-0.000015 99,-0.00000755,-0.00002079,0.00819500,-0.01705992,0.00457186,-0.010060 34,0.02599161,-0.00802895,0.08840341,-0.00023807,0.00009703,-0.0002266 2,0.00005338,0.00000331,-0.00010097,0.00016626,0.00003233,0.00003338,0 .00016486,-0.00018249,-0.00007701,0.00005218,-0.00054382,-0.00034595,- 0.00084117,0.00022761,0.00017509,0.00006706,0.00000750,-0.00018204,0.0 0013584,-0.00020435,0.00012096,0.00000683,0.00000315,-0.00000293,-0.00 078839,-0.00071276,-0.00344959,0.00678313,-0.01759305,0.00477661,0.000 53464,-0.00028012,0.00084690,-0.00048278,0.00001217,-0.00010565,0.0879 7637,-0.24833042,0.06911121,0.00133983,0.00020612,0.00062352,-0.000016 61,0.00000253,0.00015688,0.00000675,0.00006756,-0.00004464,-0.00000437 ,-0.00009259,0.00003216,0.00002036,0.00000256,-0.00003898,0.00008884,0 .00003859,-0.00000089,-0.00025560,0.00011223,0.00012369,0.00008643,-0. 00003098,-0.00010014,-0.00012382,-0.00003906,0.00002103,-0.00003119,-0 .00000093,0.00000196,0.00008092,-0.00006401,-0.00007229,0.00000998,-0. 00000740,-0.00000233,0.00000558,0.00000504,-0.00000197,-0.00000701,0.0 0000223,0.00000513,-0.00000528,0.00000128,0.00000215,0.00000854,0.0000 0147,-0.00000499,-0.00001025,-0.00000417,0.00000373,0.00010726,0.00093 895,0.00008037,-0.00002009,-0.00003207,0.00000022,0.00003993,0.0000058 0,0.00001617,0.00464937,-0.01002119,0.00308173,-0.00182965,0.00614326, -0.00161211,-0.09775057,0.27006223,0.00000714,0.00011538,0.00004758,0. 00000806,0.00000490,0.00000626,0.00003417,0.00000771,0.00000538,-0.000 36055,0.00093368,0.00044897,0.00014552,-0.00065393,-0.00054886,-0.0001 3067,0.00018457,0.00000302,0.00000203,0.00016360,-0.00010843,0.0000976 0,-0.00019501,0.00015601,0.00001585,0.00000420,-0.00000716,-0.00028448 ,-0.00259606,-0.00540612,0.01043799,-0.02519504,0.00571898,0.00066674, -0.00069751,0.00094230,-0.00052091,0.00000927,-0.00011325,-0.03095400, 0.07157552,-0.06975974,0.00074828,-0.00058739,0.00077599,0.00006512,0. 00006665,-0.00000626,0.00000640,0.00007387,0.00001030,0.00003653,-0.00 009057,0.00015413,-0.00004781,-0.00000863,-0.00004963,0.00010511,0.000 06429,0.00003066,-0.00024044,0.00008080,0.00012447,0.00017029,0.000002 96,0.00000882,-0.00002333,-0.00004813,0.00007051,-0.00006578,-0.000030 57,0.00002067,0.00011403,-0.00010687,-0.00004330,0.00003092,0.00001702 ,-0.00000026,0.00001284,0.00001892,-0.00001555,-0.00001275,-0.00001163 ,0.00001157,-0.00000349,-0.00001368,-0.00000036,0.00002256,0.00001583, -0.00001504,-0.00002313,-0.00000659,0.00000971,0.00013790,0.00071440,0 .00137959,-0.00001923,-0.00001040,0.00004893,0.00004984,0.00002106,0.0 0004815,-0.01048652,0.01881767,-0.00620306,-0.00323602,0.01010063,-0.0 0405036,0.03345847,-0.07267194,0.07608378,0.00002796,0.00000840,-0.000 08970,-0.00007070,0.00006615,-0.00044397,0.00033626,0.00006969,0.00003 628,-0.03487788,0.09496324,0.01348973,-0.00089312,-0.00059308,0.003679 69,-0.00016044,-0.00004167,0.00006874,-0.00247335,-0.00315953,-0.00134 710,0.00172288,0.00074070,-0.00127301,0.00000995,0.00000074,-0.0000024 9,0.00120736,-0.02189956,0.00108641,-0.00102190,0.00006479,0.00124546, 0.00150746,-0.00021375,0.00150048,-0.00037859,-0.00114485,0.00148262,- 0.00010589,0.00023669,0.00001286,0.00028750,0.00004696,0.00021661,-0.0 0078259,0.00020203,0.00048413,-0.00028030,-0.00012328,0.00059227,0.000 02586,-0.00005692,-0.00010546,0.00026244,-0.00002923,0.00019105,-0.000 13780,0.00020593,-0.00031246,0.00092465,-0.00060769,-0.00035082,-0.000 01303,-0.00002572,0.00001764,-0.00012275,-0.00002549,-0.00024201,0.000 01346,-0.00000675,-0.00001644,-0.00250567,0.00176808,-0.00016873,-0.00 000780,0.00001584,0.00000841,-0.00001131,-0.00000917,-0.00000052,0.000 00721,-0.00000902,-0.00000328,-0.00000369,-0.00000684,0.00000005,-0.00 000529,0.00000705,0.00000456,-0.00001053,-0.00000249,0.00000480,0.0004 4392,-0.00019920,0.00009193,-0.00027523,0.00001976,-0.00049742,-0.0003 3934,0.00023834,0.00008412,0.00009280,-0.00015472,-0.00021062,0.000068 40,0.00006590,-0.00003762,0.00004933,0.00002313,-0.00001151,0.03829812 ,-0.00000722,0.00001928,-0.00014991,-0.00009527,0.00012719,-0.00069545 ,0.00082279,0.00016557,0.00013252,0.07239886,-0.44254382,0.03073129,0. 00045098,0.00366086,-0.00337421,-0.00039040,0.00021569,-0.00025699,-0. 00043863,0.00398126,-0.00113897,-0.00306512,-0.00034517,0.00366956,-0. 00004938,-0.00001800,0.00002157,-0.00210078,-0.01571869,0.00814201,-0. 00081822,0.00068291,-0.00019819,0.00059886,0.00369594,-0.00253645,0.00 102060,0.00043205,-0.00183027,-0.00022287,0.00022172,-0.00002845,0.000 71182,-0.00005689,0.00090864,0.00032956,-0.00013892,0.00157643,0.00007 963,0.00006639,0.00028776,0.00009204,0.00007658,-0.00012528,0.00045351 ,0.00017662,-0.00030795,0.00023019,0.00015579,-0.00034675,-0.00249569, 0.00123591,0.00179120,-0.00029282,-0.00005300,-0.00017389,-0.00054429, -0.00012493,-0.00014610,0.00012396,0.00005169,-0.00009872,0.00316764,- 0.00505719,0.00234996,-0.00008558,-0.00002466,0.00002232,-0.00003645,- 0.00002514,0.00005933,0.00002025,0.00001099,-0.00003345,0.00002431,0.0 0000943,-0.00001111,-0.00007025,-0.00002439,0.00003546,0.00006851,0.00 002268,-0.00003127,0.00014032,0.00047179,-0.00030193,0.00014528,0.0001 2462,0.00041634,0.00026740,-0.00127717,-0.00089293,0.00014181,-0.00011 516,-0.00007220,0.00003714,-0.00007441,-0.00000490,-0.00003345,0.00020 412,0.00000123,-0.06954393,0.44957103,0.00003397,0.00004618,-0.0000526 6,-0.00009147,-0.00010532,-0.00017186,0.00003600,0.00001475,-0.0000389 9,0.02066926,-0.00701435,-0.03385826,0.00332492,-0.00143513,-0.0055100 3,-0.00004413,-0.00014024,0.00015613,-0.00116444,0.00437600,-0.0034636 1,-0.00203624,0.00095307,0.00115597,-0.00000095,-0.00000023,-0.0000015 6,-0.00520203,0.03720570,-0.00764015,0.00359687,0.00242323,-0.00578223 ,-0.00057886,0.00147686,-0.00071125,0.00009958,-0.00021318,0.00004256, 0.00058733,-0.00096311,-0.00019563,0.00071295,0.00007260,0.00026429,0. 00021902,0.00006603,0.00006664,-0.00022391,0.00005253,0.00079593,-0.00 013247,-0.00001590,-0.00008231,-0.00004007,0.00002238,-0.00011395,0.00 013367,0.00011470,-0.00023755,0.00014288,0.00008447,-0.00021850,-0.000 07113,-0.00008419,0.00001111,0.00000559,-0.00005787,0.00011738,-0.0000 0027,0.00000897,-0.00000627,0.00075534,-0.00171783,0.00184750,-0.00001 185,-0.00000135,0.00000103,0.00000790,-0.00001006,-0.00000133,0.000005 20,0.00000142,-0.00000717,-0.00000897,0.00000729,0.00000334,0.00000111 ,-0.00000244,0.00000685,0.00000073,-0.00000133,-0.00000012,-0.00085489 ,0.00166338,-0.00045348,-0.00036253,-0.00023164,-0.00083792,-0.0001824 1,0.00034018,0.00067738,-0.00034527,0.00005834,0.00044803,0.00000890,0 .00009081,0.00003118,-0.00015124,-0.00016685,0.00019481,-0.01808409,-0 .03657989,0.05397647,-0.00000380,0.00000705,0.00003048,0.00035316,0.00 051142,-0.00159747,-0.00166614,-0.00062452,0.00087658,-0.00229080,0.00 005778,-0.00145490,0.00001458,0.00003228,-0.00012130,0.00004841,-0.000 03610,0.00002358,-0.00011284,0.00013672,0.00005244,-0.00008949,0.00005 440,0.00002251,0.00000841,0.00000236,-0.00000345,-0.00119341,0.0007668 8,0.00024848,-0.00016933,-0.00004011,0.00009333,0.00025489,-0.00035196 ,0.00032520,0.01168146,0.00336612,-0.00669314,0.00004553,0.00000785,-0 .00000570,-0.00006697,0.00002543,-0.00013642,-0.00062739,-0.00106565,- 0.00147416,-0.16562197,-0.06228510,0.12680744,-0.00001124,0.00000127,0 .00001820,-0.00040730,0.00039985,-0.00066642,-0.01426005,-0.00965398,0 .02051254,0.00005271,-0.00000873,-0.00000801,0.00003112,0.00000637,0.0 0001363,-0.00248778,-0.00151586,-0.00256783,-0.00001399,-0.00000677,0. 00001028,0.00001350,-0.00003816,0.00003678,0.00001089,0.00000210,-0.00 000230,0.00000244,0.00000015,-0.00000817,-0.00000256,-0.00000123,0.000 00481,-0.00000282,-0.00000078,0.00000196,0.00000894,0.00000264,-0.0000 0479,-0.00001096,-0.00000301,0.00000517,0.00006781,-0.00008145,0.00004 301,0.00001906,0.00003730,-0.00000510,0.00002288,0.00012930,0.00011553 ,-0.00006294,0.00004748,0.00000839,0.00001615,0.00000215,-0.00000904,0 .00000070,-0.00003677,0.00000854,-0.00082531,-0.00099855,-0.00069142,0 .17614286,0.00001767,-0.00000817,0.00001336,-0.00010898,-0.00006783,0. 00018570,-0.00022085,-0.00017513,0.00010986,-0.00078188,-0.00071656,-0 .00125014,0.00003755,0.00012084,-0.00001267,0.00001780,-0.00001733,-0. 00000307,0.00001871,0.00000891,0.00003672,-0.00003568,-0.00000259,0.00 002791,0.00000240,0.00000024,-0.00000111,0.00004024,-0.00361531,-0.000 57700,0.00060071,0.00033313,0.00035481,-0.00064266,-0.00002807,-0.0000 5997,-0.00281582,0.00314496,0.00429916,0.00006092,0.00014647,0.0000177 6,-0.00002066,-0.00017084,0.00000398,-0.00068229,0.00513604,0.00176127 ,-0.06164492,-0.07110826,0.07030866,0.00001313,0.00000322,0.00002284,0 .00039449,-0.00119725,-0.00045377,-0.00285385,0.00283179,0.00375617,-0 .00000447,-0.00001804,-0.00000069,0.00003124,0.00000245,0.00000629,-0. 00168987,0.00630987,0.00081404,-0.00000949,-0.00000380,0.00000631,0.00 005198,-0.00004039,-0.00002081,0.00000725,0.00000093,-0.00000161,0.000 00402,0.00000344,-0.00000171,-0.00000209,-0.00000079,0.00000222,-0.000 00030,-0.00000185,-0.00000023,0.00000349,0.00000176,-0.00000245,-0.000 00352,-0.00000097,0.00000130,0.00001711,-0.00001231,0.00000136,0.00004 060,-0.00008190,-0.00015055,-0.00000098,0.00000885,0.00000348,0.000043 43,-0.00003299,0.00000084,-0.00012385,-0.00011755,0.00002261,-0.000046 17,-0.00001143,-0.00004593,-0.00075917,-0.00010909,-0.00054249,0.06991 079,0.06331233,0.00001375,-0.00000784,0.00001923,0.00077579,0.00073689 ,-0.00203496,-0.00080303,-0.00032458,0.00035719,0.00175643,-0.00048219 ,0.00284914,0.00006744,0.00008920,-0.00018752,0.00003909,-0.00004468,0 .00004012,-0.00001725,0.00028377,0.00017633,-0.00012828,0.00000335,0.0 0007897,0.00000649,0.00000175,-0.00000302,0.00279386,0.00026465,-0.001 72326,0.00004529,0.00010238,0.00002612,-0.00029504,-0.00001981,0.00005 560,0.01723400,0.00958318,-0.01694891,-0.00002842,-0.00002734,-0.00001 032,-0.00004715,0.00000470,-0.00006977,-0.00335505,0.00126673,-0.00225 041,0.12604424,0.07059999,-0.20048582,-0.00001762,-0.00001396,0.000012 40,-0.00056786,-0.00043367,-0.00027257,-0.00704284,-0.00294394,0.00947 249,-0.00002922,0.00003038,0.00000562,0.00003437,0.00000583,0.00002375 ,-0.00222672,0.00094925,0.00103210,-0.00001332,-0.00000698,0.00000940, 0.00012856,-0.00013122,0.00002632,0.00000966,0.00000202,-0.00000286,0. 00000429,0.00000197,-0.00000672,-0.00000228,-0.00000104,0.00000400,-0. 00000262,-0.00000146,0.00000165,0.00000775,0.00000353,-0.00000372,-0.0 0000883,-0.00000285,0.00000402,0.00005118,-0.00011351,0.00005706,-0.00 002979,-0.00007477,-0.00006046,-0.00001047,0.00008382,0.00011287,-0.00 005871,0.00002597,0.00003393,0.00003102,0.00004977,-0.00000856,0.00001 236,-0.00002404,0.00003023,-0.00102700,-0.00096818,-0.00047434,-0.1340 6233,-0.07746384,0.20975252,-0.00000525,0.00000011,-0.00001564,0.00266 617,0.00134067,0.00134812,0.00131660,0.00095816,0.00144306,-0.00071931 ,-0.00031862,0.00032436,-0.00000818,-0.00004375,-0.00000522,-0.0000119 7,0.00001114,-0.00000961,0.00002347,-0.00001395,-0.00004935,0.00002812 ,-0.00003848,0.00001025,-0.00000251,-0.00000058,0.00000107,0.00076049, -0.00019512,0.00089145,-0.00001035,-0.00010499,-0.00000718,-0.00003462 ,0.00013099,0.00004636,-0.00433789,-0.00144393,-0.00257998,-0.00000852 ,0.00001463,-0.00002582,0.00003743,0.00004607,0.00005362,-0.01248868,- 0.00974615,0.02174294,-0.00057222,0.00044875,-0.00094820,-0.00000296,- 0.00000265,-0.00001994,-0.16614387,-0.06541588,0.12556411,0.00000404,- 0.00035068,-0.00294602,-0.00004634,0.00003909,0.00003498,-0.00003336,- 0.00000496,-0.00000927,0.00978470,0.00348388,-0.00836815,0.00000781,0. 00000563,-0.00000679,0.00001187,-0.00000457,-0.00001166,-0.00000636,-0 .00000327,0.00000111,-0.00000193,-0.00000163,0.00000317,0.00000144,0.0 0000192,-0.00000236,0.00000071,0.00000088,-0.00000047,-0.00000343,-0.0 0000189,0.00000271,0.00000354,0.00000092,-0.00000176,-0.00001461,0.000 01989,-0.00001085,-0.00001048,-0.00004005,-0.00004045,-0.00001318,-0.0 0003234,-0.00002226,0.00000262,-0.00000189,0.00000031,-0.00000047,-0.0 0001890,-0.00000493,-0.00001265,0.00001831,0.00000953,-0.00000757,0.00 013874,0.00000041,0.00001579,-0.00003479,0.00005137,0.16936263,0.00000 064,0.00000566,-0.00000288,0.00142808,-0.00371381,-0.00114334,0.001016 62,-0.00361054,-0.00136386,0.00005874,-0.00027681,-0.00001364,-0.00000 890,-0.00002425,0.00000831,-0.00000406,-0.00000507,-0.00000076,0.00000 567,0.00000502,-0.00003037,0.00001947,-0.00000384,0.00000998,-0.000001 64,-0.00000077,0.00000059,0.00002932,0.00051390,0.00025428,0.00000833, -0.00000666,-0.00005277,-0.00004712,0.00000731,0.00004848,-0.00149065, 0.00414915,0.00032429,-0.00000018,-0.00001140,-0.00001301,0.00001581,0 .00001054,0.00001688,-0.00261209,0.00257901,0.00447059,0.00045627,-0.0 0112768,-0.00049113,-0.00000332,0.00000375,-0.00000430,-0.06543251,-0. 06614945,0.07485460,-0.00026583,0.00417702,0.00150892,-0.00001580,0.00 000238,0.00001444,-0.00000986,-0.00000549,-0.00000479,-0.00385487,0.00 279667,0.00270052,0.00000428,0.00000175,-0.00000317,0.00000769,-0.0000 0392,-0.00000232,-0.00000299,-0.00000089,0.00000045,-0.00000167,0.0000 0029,0.00000173,0.00000097,0.00000003,-0.00000113,0.00000111,-0.000000 73,-0.00000044,-0.00000206,-0.00000101,0.00000109,0.00000233,0.0000009 5,-0.00000070,-0.00000887,0.00000464,0.00002090,0.00000074,-0.00000949 ,-0.00000806,0.00000288,0.00001042,-0.00000334,-0.00000159,-0.00000148 ,0.00000188,-0.00000199,0.00000142,-0.00000970,0.00000082,0.00000492,0 .00000283,-0.00005842,0.00001307,0.00000830,-0.00004033,0.00008033,0.0 0002819,0.07101349,0.06031632,-0.00000062,0.00000014,-0.00000326,0.000 94166,-0.00121681,0.00120967,0.00116785,-0.00142047,0.00228046,-0.0001 5981,-0.00015732,0.00009667,-0.00000203,-0.00001663,0.00000716,0.00000 167,-0.00000114,-0.00000282,0.00000510,-0.00000320,-0.00001172,0.00000 700,-0.00000204,0.00000127,-0.00000038,-0.00000016,0.00000006,-0.00008 685,0.00002783,0.00035544,0.00003513,-0.00000278,-0.00001167,0.0000173 8,0.00003543,0.00001295,-0.00239065,0.00047769,0.00064244,-0.00000086, -0.00000358,-0.00000646,0.00001738,0.00000048,0.00001074,-0.00573773,- 0.00220136,0.00752109,-0.00103391,-0.00054123,-0.00028170,-0.00000075, 0.00000261,-0.00000291,0.12587424,0.07494114,-0.20145738,-0.00309257,0 .00144603,-0.00373965,-0.00000618,-0.00000253,0.00000692,-0.00000713,- 0.00000196,-0.00000339,0.01952235,0.00937832,-0.01348700,0.00000132,0. 00000117,-0.00000128,0.00000334,0.00000093,-0.00000355,-0.00000130,-0. 00000026,0.00000040,-0.00000015,-0.00000068,0.00000055,0.00000038,0.00 000006,-0.00000058,0.00000020,0.00000021,-0.00000026,-0.00000042,-0.00 000068,0.00000042,0.00000055,0.00000032,-0.00000013,-0.00001303,0.0000 0536,0.00000704,0.00000142,0.00000141,-0.00000218,-0.00000805,-0.00001 204,-0.00000112,0.00000108,-0.00000072,0.00000195,-0.00000200,-0.00000 036,-0.00000306,-0.00000121,0.00000362,0.00000199,-0.00002159,0.000021 57,-0.00000281,0.00007379,0.00004005,0.00002634,-0.13595281,-0.0812445 9,0.20740722,-0.00000229,0.00000035,-0.00001414,0.00018822,0.00025271, -0.00017878,0.00221972,0.00173552,-0.00077484,-0.00005138,-0.00016096, 0.00020379,0.00000890,-0.00004404,-0.00000221,-0.00002348,0.00000642,- 0.00000455,0.00002290,0.00000032,-0.00005094,0.00003060,-0.00005985,0. 00003106,-0.00000516,-0.00000154,0.00000264,0.00059449,0.00037006,-0.0 0126122,-0.00013744,-0.00016062,-0.00005031,-0.00036123,0.00010866,0.0 0003720,-0.00430463,-0.00235633,-0.00084957,-0.00001634,0.00001563,-0. 00002635,0.00003898,0.00008550,0.00007447,-0.00149639,-0.00038534,0.00 063622,-0.00551205,0.00533360,-0.02794946,-0.00001209,-0.00000243,-0.0 0002515,-0.00201963,-0.00234859,0.00253134,-0.08754854,0.01020608,-0.0 9022556,-0.00006613,0.00006132,0.00003878,-0.00003927,-0.00000789,-0.0 0000916,0.00915683,-0.00363960,0.01860686,0.00001750,0.00000587,-0.000 01306,0.00002174,-0.00001574,-0.00001738,-0.00001101,-0.00000310,0.000 00245,-0.00000629,-0.00000312,0.00000597,0.00000312,0.00000205,-0.0000 0375,0.00000274,0.00000145,-0.00000075,-0.00000799,-0.00000284,0.00000 456,0.00000754,0.00000206,-0.00000345,0.00000133,-0.00000737,0.0000020 9,-0.00002468,-0.00011256,-0.00007967,0.00000988,0.00000558,0.00001454 ,-0.00000336,0.00000025,0.00000427,0.00000634,-0.00002107,-0.00000690, -0.00001247,0.00002055,0.00001145,0.00001734,0.00009205,-0.00001102,0. 00111665,0.00117226,0.00066934,0.00047052,-0.00019918,0.00085109,0.087 73006,-0.00000063,0.00000173,-0.00001132,0.00022698,-0.00055646,-0.000 15086,0.00158997,-0.00326828,-0.00161433,-0.00001749,0.00001816,0.0000 4561,0.00001758,-0.00002889,-0.00000408,-0.00002038,-0.00000445,-0.000 00405,0.00000376,0.00000141,-0.00000405,0.00000812,-0.00000461,0.00001 283,-0.00000151,-0.00000085,0.00000058,0.00004661,0.00037439,-0.000200 49,-0.00013824,-0.00000299,-0.00004597,0.00003416,0.00005897,0.0000260 9,-0.00245908,0.00568243,0.00104236,0.00001804,0.00001085,0.00000575,0 .00000251,0.00002907,0.00003426,-0.00036977,-0.00062541,-0.00016790,-0 .00191949,0.00354815,-0.00598761,-0.00000261,-0.00000306,-0.00000150,- 0.00245873,0.00372846,0.00211480,0.01002696,-0.04297198,0.04819257,-0. 00001878,0.00000312,0.00000166,-0.00001006,0.00000088,-0.00000388,0.00 395987,0.00271804,0.00985744,0.00000399,0.00000090,-0.00000403,0.00000 097,-0.00000705,-0.00001071,-0.00000290,-0.00000212,0.00000034,-0.0000 0139,-0.00000169,0.00000135,0.00000053,0.00000106,-0.00000083,0.000000 82,0.00000100,-0.00000018,-0.00000216,-0.00000090,0.00000117,0.0000021 8,0.00000078,-0.00000085,-0.00000591,-0.00001672,0.00000451,0.00000987 ,0.00000800,0.00000340,-0.00000457,-0.00000920,-0.00001148,0.00000085, 0.00000231,0.00000334,-0.00001565,0.00000251,-0.00000399,-0.00000419,0 .00000117,-0.00000163,0.00001273,0.00002735,0.00003125,0.00127073,-0.0 0392181,-0.00105060,0.00015522,0.00027294,0.00044881,-0.00993712,0.034 93571,-0.00000209,0.00000193,-0.00000840,-0.00011107,-0.00014710,-0.00 019239,-0.00026222,-0.00149000,0.00141756,-0.00012769,-0.00005389,0.00 001328,-0.00000107,-0.00003129,-0.00000174,-0.00001823,0.00000439,-0.0 0000498,0.00001446,-0.00000488,-0.00002715,0.00001870,-0.00002574,0.00 001412,-0.00000342,-0.00000104,0.00000144,0.00033638,0.00017612,-0.000 09286,-0.00007459,-0.00005896,-0.00002809,-0.00007708,0.00006775,0.000 02514,-0.00071581,0.00100679,0.00200207,-0.00000556,0.00001196,-0.0000 1104,0.00002115,0.00003103,0.00004202,0.00085123,-0.00010174,0.0006028 3,-0.00014148,0.00082580,-0.00085843,-0.00000431,-0.00000087,-0.000010 86,0.00288450,0.00225203,-0.00112602,-0.08917794,0.04848992,-0.3028219 7,-0.00003188,0.00003375,0.00001689,-0.00001894,-0.00000317,-0.0000056 0,-0.01089060,0.00263246,-0.01592589,0.00000835,0.00000345,-0.00000629 ,0.00000160,-0.00000451,-0.00000852,-0.00000598,-0.00000209,0.00000109 ,-0.00000280,-0.00000160,0.00000337,0.00000156,0.00000128,-0.00000208, 0.00000148,0.00000090,-0.00000036,-0.00000430,-0.00000212,0.00000244,0 .00000465,0.00000150,-0.00000207,0.00000153,-0.00000940,0.00000291,0.0 0000097,-0.00002587,-0.00001910,0.00000699,-0.00000269,-0.00000019,-0. 00000046,0.00000030,0.00000377,-0.00000219,-0.00001378,-0.00000766,-0. 00000877,0.00000898,0.00000231,0.00002454,0.00006262,0.00001183,0.0001 7275,-0.00120899,0.00031907,-0.00049025,0.00012858,-0.00056747,0.09782 979,-0.05254782,0.31724479,0.00000359,0.00000396,-0.00000304,-0.000023 13,0.00001066,-0.00003051,-0.00001678,-0.00000488,-0.00000370,0.000025 55,0.00009043,-0.00033001,-0.00669792,-0.01072846,0.01757273,0.0000054 8,-0.00000663,-0.00000534,0.00071968,0.00399874,0.00341815,0.00557543, 0.00124514,-0.01218829,0.00000363,0.00000084,-0.00000175,0.00016510,0. 00029625,0.00015854,-0.00000467,0.00001642,-0.00001738,-0.00031455,-0. 00160697,-0.00018400,-0.00000198,0.00001697,-0.00000657,0.00000659,0.0 0000082,0.00000680,-0.00000570,0.00000939,0.00000884,0.00003638,-0.000 01122,0.00001677,-0.00000316,-0.00000083,0.00000921,0.00000455,-0.0000 1556,-0.00000185,0.00000102,0.00001005,0.00000806,-0.00001044,-0.00000 779,-0.00000686,-0.09039054,-0.03190285,0.10647839,-0.00000294,-0.0000 0081,0.00000114,0.00000517,0.00000762,-0.00001421,-0.00000713,-0.00000 263,0.00000369,0.00254276,0.00482230,0.00073757,0.00000296,0.00000399, 0.00000033,0.00000356,0.00000439,-0.00000252,-0.00000099,-0.00000230,0 .00000073,-0.00000216,-0.00000258,0.00000012,0.00000376,0.00000356,-0. 00000112,-0.00000491,-0.00000173,0.00000211,0.00000023,0.00000793,0.00 000005,-0.00002851,0.00006586,0.00008463,-0.00007305,0.00031443,-0.000 09214,0.00000044,-0.00000091,-0.00000282,-0.00000083,-0.00000170,-0.00 000256,-0.00000098,-0.00000348,-0.00000228,0.00012100,-0.00032179,0.00 002000,0.00000047,-0.00000554,-0.00000330,-0.00000016,-0.00000800,-0.0 0000186,-0.00000208,-0.00000041,-0.00000071,0.08745762,0.00000324,-0.0 0000007,-0.00000036,0.00005026,-0.00003210,0.00007697,0.00002646,0.000 00297,0.00000894,-0.00002711,-0.00008831,0.00006461,0.00620574,0.00840 964,-0.01673051,-0.00000670,0.00000234,0.00000129,0.00475648,0.0002208 4,-0.00093895,-0.01270312,-0.00651087,0.02027214,-0.00000205,-0.000000 92,0.00000081,0.00008228,0.00003946,-0.00010573,0.00000422,-0.00001080 ,-0.00000714,-0.00084111,0.00062355,-0.00091327,-0.00000552,0.00000748 ,0.00004037,-0.00000285,-0.00000084,0.00000018,0.00000884,0.00000213,0 .00000458,-0.00007021,-0.00007285,-0.00020273,-0.00001712,0.00000442,- 0.00001616,-0.00000002,-0.00000344,0.00000044,0.00000323,0.00000291,0. 00001502,0.00001889,0.00000057,0.00000700,-0.03406610,-0.08992289,0.09 891035,-0.00000195,-0.00000218,-0.00000112,-0.00003222,-0.00000276,-0. 00000825,0.00000545,0.00000429,-0.00000308,0.00373458,-0.00310103,0.00 401827,-0.00000324,-0.00000114,0.00000049,-0.00000168,-0.00000401,0.00 000162,0.00000099,0.00000048,-0.00000123,0.00000109,0.00000157,-0.0000 0009,-0.00000305,-0.00000205,0.00000156,0.00000293,0.00000115,-0.00000 120,0.00000420,-0.00000917,0.00000320,-0.00009667,0.00000001,0.0001972 7,-0.00003521,0.00000237,0.00008152,-0.00000022,0.00000105,0.00000277, 0.00000032,-0.00000195,-0.00000150,-0.00000145,0.00000200,0.00000155,0 .00001733,0.00013680,0.00002156,0.00000211,-0.00000071,0.00000524,-0.0 0000210,-0.00000284,-0.00000110,0.00000132,-0.00000013,0.00000103,0.03 363336,0.08978058,0.00000466,-0.00000129,0.00000081,-0.00001335,-0.000 07224,0.00015425,0.00005444,0.00000964,0.00001427,-0.00003978,-0.00006 812,0.00008214,0.00140145,0.00579701,-0.00810926,-0.00000266,0.0000052 3,-0.00000395,0.00243916,0.00031736,0.00242386,0.00073295,0.00178871,- 0.00544621,-0.00000223,-0.00000082,0.00000080,0.00015295,-0.00007642,- 0.00012087,0.00001052,-0.00002785,-0.00001008,-0.00063541,-0.00011126, -0.00048924,0.00001991,0.00005814,0.00003441,-0.00000601,0.00000069,-0 .00000200,0.00000745,0.00000556,0.00001888,-0.00008872,-0.00013198,-0. 00018930,-0.00004121,0.00001504,-0.00004360,0.00000102,-0.00000825,-0. 00000499,-0.00003811,0.00001257,0.00000879,0.00004196,-0.00000082,-0.0 0000063,0.10890966,0.09611260,-0.26516258,-0.00000885,-0.00000134,-0.0 0000260,-0.00006386,-0.00001205,0.00000315,0.00000603,0.00000254,-0.00 000384,0.00189507,0.00246108,0.00173175,-0.00000411,0.00000053,0.00000 123,-0.00000166,0.00000026,0.00000247,0.00000140,-0.00000046,-0.000001 80,0.00000114,-0.00000072,-0.00000060,-0.00000320,0.00000039,0.0000020 7,0.00000312,0.00000078,-0.00000142,0.00000366,-0.00001036,0.00000197, -0.00004710,-0.00004311,0.00020672,0.00026492,-0.00038099,0.00027904,- 0.00000058,0.00000098,0.00000276,-0.00000081,-0.00000457,-0.00000383,- 0.00000420,0.00000284,0.00000151,0.00001282,0.00011014,0.00005857,0.00 000190,-0.00000311,0.00000661,0.00000153,-0.00001050,-0.00000004,0.000 00311,-0.00000049,0.00000207,-0.11537925,-0.10587298,0.27445108,-0.010 66745,0.00219380,-0.01562477,-0.00002739,0.00000837,0.00001154,-0.0000 3543,-0.00000589,-0.00000780,0.00004021,0.00010733,-0.00006285,-0.0000 2195,0.00003568,-0.00000349,0.00192765,-0.00155072,0.00239160,-0.00001 228,0.00000493,0.00002279,-0.00001318,0.00002725,-0.00001247,-0.000001 36,0.00000475,0.00000264,0.00002792,-0.00023477,-0.00000706,0.00032324 ,-0.00019361,-0.00128076,0.00002155,-0.00003393,-0.00000334,0.00001386 ,0.00004777,-0.00000081,-0.00042176,0.00018302,-0.00007395,-0.00480497 ,-0.00174508,0.00240054,0.00003003,0.00000137,-0.00000961,-0.00000665, -0.00000505,0.00001599,0.00931091,0.00061720,0.00519827,-0.00000761,-0 .00000247,-0.00000263,-0.00001448,-0.00000612,0.00000020,0.00002931,-0 .00001949,-0.00001700,-0.17046703,0.00755374,-0.15335533,0.00002755,0. 00000580,0.00000053,-0.00044520,0.00066523,-0.00078589,-0.00000972,0.0 0001082,0.00000347,-0.00066771,-0.00040665,0.00076456,0.00008972,0.000 03598,-0.00005787,0.00002143,0.00011613,-0.00008297,-0.00004187,-0.000 03697,-0.00009494,-0.00001470,-0.00001534,0.00005340,0.00001529,-0.000 01407,-0.00001898,0.00022347,0.00014813,-0.00007633,-0.00002125,-0.000 00787,0.00001505,0.00002466,-0.00001281,-0.00000948,0.00002108,-0.0000 0441,-0.00003894,-0.00000455,-0.00011090,-0.00011684,0.00001830,-0.000 01238,0.00001874,0.00000821,-0.00002072,-0.00001149,0.00000243,0.00000 136,0.00000218,-0.00000260,-0.00000121,-0.00000092,-0.00000346,-0.0000 0092,-0.00000199,-0.00000062,-0.00000120,-0.00000178,0.17702388,-0.003 35803,-0.00183365,-0.00567460,-0.00000752,0.00000814,0.00003662,-0.000 04072,-0.00000680,-0.00000850,-0.00004249,0.00005930,-0.00000622,0.000 02586,0.00001756,0.00001317,-0.00060165,0.00613878,0.00311223,-0.00000 540,0.00000622,0.00000578,-0.00000749,0.00000649,-0.00000185,0.0000137 7,-0.00002321,-0.00000400,-0.00041538,-0.00022171,-0.00031832,-0.00050 243,0.00218859,0.00036533,-0.00005662,-0.00007918,-0.00003793,-0.00000 819,0.00014389,-0.00000966,0.00057968,0.00001567,0.00017520,-0.0024906 3,-0.00010843,0.00109490,0.00001654,-0.00000524,-0.00005098,-0.0000326 0,-0.00001684,0.00000877,0.00651654,0.00067065,0.00230227,-0.00001139, -0.00000143,-0.00000284,-0.00001273,-0.00001126,-0.00000531,0.00000937 ,-0.00000797,-0.00000458,0.00715180,-0.02684284,0.02145234,0.00002805, 0.00000363,0.00000466,0.00043701,-0.00262236,-0.00083658,-0.00000046,- 0.00000177,0.00000223,-0.00014515,-0.00006560,0.00047028,0.00008179,0. 00001352,-0.00009856,0.00013377,-0.00034302,-0.00029917,-0.00013184,0. 00017149,-0.00003364,0.00003216,0.00003910,0.00008995,-0.00002047,0.00 008981,-0.00000550,0.00008563,-0.00004435,-0.00008560,0.00001840,0.000 02676,-0.00000649,-0.00000238,0.00000512,0.00000362,0.00000631,-0.0000 2397,-0.00007002,0.00001884,0.00013135,0.00012173,0.00000072,-0.000016 35,-0.00002145,0.00001872,-0.00002404,-0.00001416,-0.00000046,0.000012 90,0.00000392,-0.00000334,-0.00000155,-0.00000076,-0.00000462,-0.00000 157,-0.00000225,0.00000191,0.00000064,-0.00000010,-0.00641008,0.022136 40,0.00644508,-0.00104525,0.00710400,0.00000560,-0.00000121,-0.0000039 6,0.00000909,0.00000144,0.00000176,-0.00013035,-0.00000536,0.00001779, 0.00001362,-0.00001101,0.00000220,-0.00140478,0.00236053,-0.00413390,0 .00000373,0.00000521,-0.00000485,0.00000284,-0.00000845,0.00000524,-0. 00007957,-0.00003044,0.00002119,0.00004194,0.00010450,-0.00007309,-0.0 0036274,0.00024931,0.00112779,-0.00002455,0.00000430,-0.00000019,-0.00 000511,-0.00001911,0.00000029,0.00031975,-0.00006137,0.00007798,0.0050 1076,0.00168048,-0.00201744,-0.00000892,-0.00000230,0.00000231,-0.0000 0152,-0.00000166,-0.00000674,-0.01808233,-0.00205967,-0.00669592,0.000 00013,0.00000176,0.00000117,0.00000310,0.00000325,0.00000088,-0.000010 42,0.00000582,0.00000591,-0.15159927,0.02134225,-0.23566143,-0.0000070 7,-0.00000226,0.00000111,-0.00038522,-0.00087699,0.00027146,0.00000319 ,-0.00000619,-0.00000022,-0.00028920,0.00001341,-0.00049795,0.00011870 ,0.00002165,-0.00008798,0.00020741,-0.00014231,0.00030992,-0.00006149, 0.00002814,0.00004087,-0.00012050,-0.00002568,0.00009928,0.00009598,0. 00005051,0.00001760,-0.00014930,-0.00007694,-0.00000300,0.00001843,-0. 00000718,-0.00001486,-0.00001272,0.00000759,0.00000579,-0.00000773,0.0 0000432,0.00005264,-0.00000585,0.00007217,0.00010409,-0.00000903,0.000 00243,-0.00001472,0.00000057,-0.00001000,0.00001228,0.00000038,0.00000 158,0.00000188,0.00000049,0.00000054,0.00000037,0.00000086,0.00000005, 0.00000039,-0.00000006,0.00000031,0.00000061,0.15973277,-0.02182964,0. 23939985,0.00000455,-0.00000837,0.00000456,0.00002284,0.00000918,0.000 00638,0.00001111,0.00000322,0.00000178,0.00004663,-0.00003332,0.000036 20,0.00092373,0.00627919,0.00206834,-0.00001144,0.00000370,-0.00000020 ,0.00004645,0.01224184,-0.01652211,0.00058568,-0.01648405,0.01149779,- 0.00000079,-0.00000105,0.00000057,-0.00000280,0.00008169,-0.00019734,- 0.00000168,0.00000191,0.00006023,0.00139119,0.00040995,-0.00055358,-0. 00002243,0.00000908,0.00001371,-0.00001450,0.00001281,-0.00001425,0.00 002275,-0.00000405,0.00001174,-0.00001208,-0.00001047,-0.00001850,0.00 000480,0.00000437,-0.00000948,0.00000435,-0.00000579,0.00000157,-0.000 00376,0.00000091,-0.00000345,0.00000944,0.00000253,0.00000229,-0.00001 414,0.00219182,0.00588917,-0.00000429,0.00000269,-0.00000484,-0.000012 98,-0.00000509,0.00000980,0.00000633,-0.00000007,-0.00000476,-0.045378 41,0.00916678,0.00683038,-0.00000355,0.00000234,0.00000115,-0.00000227 ,-0.00000040,0.00000170,0.00000105,-0.00000161,-0.00000116,0.00000165, -0.00000142,-0.00000036,-0.00000305,0.00000038,0.00000128,0.00000156,0 .00000099,-0.00000071,0.00000346,-0.00001374,0.00000293,-0.00000803,-0 .00016227,0.00014634,-0.00019803,0.00035535,-0.00005967,-0.00000091,0. 00000376,0.00000425,0.00000071,-0.00000142,-0.00000044,-0.00000159,0.0 0000725,0.00000738,-0.00011205,0.00005468,-0.00006018,0.00000122,0.000 00119,0.00000206,0.00000057,-0.00000041,-0.00000026,0.00000111,-0.0000 0112,-0.00000021,0.00090967,-0.00064239,0.00041125,-0.00000121,-0.0000 0017,0.00000045,0.04180919,0.00000012,0.00000231,-0.00000347,-0.000031 56,-0.00001987,-0.00000551,-0.00003202,-0.00000477,-0.00000879,0.00004 591,-0.00014311,-0.00011917,0.00535529,-0.00100151,0.00048358,0.000001 82,-0.00000730,-0.00000014,-0.00335027,-0.01467976,0.01437762,-0.00191 092,0.00470027,-0.00413865,0.00000259,0.00000074,-0.00000139,0.0000442 3,0.00024572,0.00003084,-0.00002449,0.00000112,-0.00001359,-0.00041347 ,0.00036648,0.00129629,0.00002682,-0.00001479,-0.00000882,0.00001441,- 0.00001034,0.00001781,-0.00002443,0.00000066,-0.00002121,0.00003412,0. 00000486,-0.00001435,-0.00000757,-0.00001488,0.00001782,0.00000686,-0. 00000107,0.00000985,-0.00001774,0.00000362,-0.00000590,-0.00001348,0.0 0000759,-0.00000086,0.00273197,0.00221299,-0.00001699,0.00001132,-0.00 000318,0.00000156,0.00001780,-0.00000221,0.00001243,-0.00001016,-0.000 00353,0.00000610,0.01084437,-0.21194643,0.15254663,0.00000502,0.000003 57,-0.00000071,0.00000393,0.00000290,-0.00000299,-0.00000161,-0.000001 95,0.00000141,-0.00000196,-0.00000106,0.00000058,0.00000446,0.00000288 ,-0.00000205,-0.00000390,-0.00000130,0.00000154,0.00000557,-0.00000050 ,0.00000375,-0.00002106,-0.00007867,0.00006948,0.00025370,-0.00035131, 0.00001356,-0.00000158,0.00000046,-0.00000101,-0.00000278,0.00000086,- 0.00000047,0.00000160,-0.00000974,-0.00000790,-0.00013991,0.00016007,0 .00015748,0.00000800,-0.00000118,0.00000852,-0.00000354,-0.00000146,-0 .00000126,-0.00000594,-0.00000233,-0.00000299,0.00006946,0.00052158,0. 00013640,0.00000185,0.00000088,-0.00000050,-0.01347285,0.22006394,0.00 000127,-0.00000005,-0.00000168,-0.00000390,-0.00000765,0.00000989,-0.0 0000132,-0.00000043,-0.00000058,0.00004235,0.00002602,-0.00003418,0.00 313857,-0.00105594,0.00383301,-0.00000605,0.00000085,-0.00000152,-0.00 213570,-0.00548499,0.00413948,-0.00213125,0.01510789,-0.01364001,0.000 00017,-0.00000023,-0.00000021,-0.00004150,0.00015557,-0.00005576,-0.00 000555,0.00000706,0.00002852,0.00012876,0.00021088,0.00085622,0.000005 23,0.00000162,0.00000178,-0.00000419,0.00000549,-0.00000323,0.00000262 ,0.00000003,0.00000345,0.00000077,-0.00000581,-0.00002219,-0.00000538, -0.00000795,-0.00000389,0.00000608,-0.00000322,0.00000346,-0.00000697, 0.00000023,-0.00000311,0.00000313,0.00000049,0.00000117,0.00534714,0.0 0073246,-0.00173802,0.00000062,-0.00000238,-0.00000169,-0.00000344,0.0 0000008,0.00000584,-0.00000069,-0.00000073,0.00000015,0.00552416,0.154 28777,-0.18538693,-0.00000013,0.00000216,0.00000031,0.00000027,0.00000 154,-0.00000017,0.00000002,-0.00000135,-0.00000024,-0.00000013,-0.0000 0122,0.00000018,0.00000012,0.00000121,0.00000003,-0.00000032,0.0000000 2,0.00000002,0.00000404,-0.00000158,0.00000192,-0.00002793,-0.00005008 ,0.00008863,0.00007062,-0.00016561,0.00007930,-0.00000019,0.00000051,0 .00000068,-0.00000052,-0.00000060,0.00000015,0.00000012,0.00000142,0.0 0000149,-0.00009137,-0.00000637,-0.00001892,0.00000112,0.00000120,0.00 000490,-0.00000083,-0.00000126,-0.00000046,-0.00000174,0.00000051,0.00 000065,-0.00024628,0.00106662,0.00010750,0.00000011,0.00000047,-0.0000 0015,-0.00956200,-0.16481497,0.19174424,-0.00003943,0.00004101,0.00019 126,0.00000958,-0.00000257,-0.00000186,0.00001792,0.00000305,0.0000041 1,0.00001220,-0.00003621,0.00002807,0.00001122,-0.00001482,-0.00000081 ,0.00031042,0.00009922,0.00012338,0.00000550,-0.00000257,-0.00000990,0 .00000600,-0.00001487,0.00000658,-0.00050887,-0.00005586,-0.00008335,0 .00000764,0.00005771,-0.00001164,-0.00003911,-0.00003341,0.00002100,-0 .00001261,0.00001535,0.00000401,-0.00000475,-0.00002513,0.00000600,0.0 0005159,-0.00002303,-0.00000679,0.00010964,-0.00000944,0.00014701,-0.0 0001053,-0.00000065,0.00000394,0.00000724,0.00000131,-0.00000711,0.000 54552,0.00080939,0.00011847,0.00000403,0.00000134,0.00000178,0.0000050 8,0.00000392,0.00000123,-0.00001308,0.00001150,0.00000797,-0.00102607, -0.00023578,-0.00023232,-0.00001401,-0.00000305,-0.00000211,0.00662650 ,0.00475722,-0.02489574,0.00000467,-0.00000314,-0.00000288,-0.05836626 ,-0.00711322,0.01442475,-0.00390583,-0.00205692,-0.00264637,0.00105506 ,-0.00531910,0.02915224,-0.00096896,0.00006738,-0.00011569,-0.00378949 ,-0.00290447,0.00140815,0.00029115,-0.00028679,0.00135031,0.00000140,- 0.00000268,0.00000498,0.00000214,0.00001514,0.00000191,-0.00000349,0.0 0000228,0.00000212,-0.00000108,0.00000132,0.00000062,0.00000596,0.0000 1412,0.00002138,-0.00000307,-0.00000070,-0.00000501,-0.00000103,0.0000 1292,-0.00000052,-0.00000154,-0.00000102,-0.00000157,0.00000084,0.0000 0040,0.00000011,0.00000182,0.00000036,0.00000093,-0.00000072,0.0000005 5,0.00000066,-0.00149501,-0.00090951,0.00075758,0.00000051,-0.00000087 ,-0.00000005,0.05995620,0.00010828,-0.00019057,-0.00006752,0.00000181, -0.00000153,-0.00000004,0.00000258,0.00000016,0.00000057,0.00000463,-0 .00001315,0.00000412,0.00000312,-0.00000568,-0.00000050,0.00029848,-0. 00005925,0.00000750,0.00000041,-0.00000181,-0.00000316,0.00000095,-0.0 0000436,0.00000144,-0.00010350,-0.00024632,-0.00004554,-0.00001575,0.0 0001514,-0.00001178,-0.00001960,0.00007841,0.00002439,-0.00000088,0.00 000499,-0.00000090,-0.00000054,-0.00000208,0.00000108,0.00002228,-0.00 000875,0.00000236,-0.00004053,-0.00004637,0.00007408,-0.00000375,-0.00 000024,-0.00000046,0.00000025,-0.00000020,-0.00000136,0.00039862,-0.00 298425,-0.00024666,-0.00000018,-0.00000004,0.00000025,0.00000114,-0.00 000054,-0.00000039,-0.00000252,0.00000326,0.00000271,-0.00041681,0.000 07083,-0.00017356,-0.00000172,0.00000019,-0.00000047,0.00062270,0.0039 2525,-0.00322720,0.00000223,-0.00000231,-0.00000094,-0.00738081,-0.046 47533,0.04885876,-0.00196314,0.00607494,0.00051699,-0.00055086,0.00225 981,0.00887408,0.00015775,-0.00111273,-0.00028022,-0.00297447,0.006691 73,0.00122959,-0.00004613,0.00054778,0.00047289,0.00000130,0.00000150, 0.00000292,0.00000263,0.00000189,-0.00000028,-0.00000217,0.00000081,0. 00000108,-0.00000499,0.00000210,-0.00000132,0.00000192,0.00000595,0.00 000898,-0.00000081,-0.00000111,-0.00000127,0.00000163,0.00000557,0.000 00242,-0.00000012,0.00000052,0.00000001,0.00000022,0.00000038,0.000000 08,0.00000023,0.00000048,0.00000026,-0.00000006,0.00000061,0.00000017, -0.00094622,0.00053038,0.00031259,0.00000031,-0.00000015,0.00000015,0. 01138508,0.03584052,-0.00017568,-0.00012232,0.00026475,0.00000059,-0.0 0000065,0.00000183,0.00000099,0.00000007,0.00000052,-0.00000608,-0.000 00288,0.00000491,0.00000035,-0.00000103,-0.00000110,-0.00028284,-0.000 05354,0.00009269,-0.00000012,0.00000065,0.00000069,-0.00000015,-0.0000 0105,0.00000124,0.00023437,0.00003677,-0.00007539,0.00001329,0.0000090 3,-0.00000294,-0.00003543,-0.00002314,0.00004704,-0.00000177,0.0000016 0,0.00000146,-0.00000080,-0.00000392,0.00000206,0.00001351,0.00000044, 0.00000097,0.00019641,0.00003690,0.00004306,-0.00000154,0.00000091,-0. 00000161,0.00000077,0.00000127,-0.00000072,0.00131642,-0.00013775,-0.0 0032312,0.00000006,-0.00000010,0.00000051,0.00000043,-0.00000046,0.000 00008,-0.00000104,0.00000081,0.00000053,0.00036831,0.00023436,-0.00022 163,-0.00000074,-0.00000003,-0.00000086,0.00309293,0.00333664,-0.01328 776,0.00000132,-0.00000021,-0.00000048,0.01529992,0.04931036,-0.329784 22,-0.00345596,0.00021508,0.00010075,-0.00098860,0.00174095,-0.0082680 0,-0.00029027,-0.00033174,0.00041853,0.00162921,0.00128559,0.00169114, -0.00024396,0.00007074,-0.00030675,-0.00001059,0.00000072,-0.00000706, 0.00000077,-0.00000099,-0.00000213,-0.00000056,-0.00000029,0.00000040, -0.00000130,-0.00000038,0.00000123,-0.00000027,0.00000210,0.00000383,- 0.00000031,-0.00000020,-0.00000077,0.00000030,-0.00000045,-0.00000152, 0.00000031,-0.00000041,0.00000002,-0.00000007,0.00000005,-0.00000006,0 .00000023,0.00000015,0.00000012,-0.00000030,0.00000012,-0.00000004,0.0 0115160,0.00021967,0.00045390,-0.00000002,-0.00000016,-0.00000013,-0.0 1841425,-0.05515985,0.34922129,-0.00009712,-0.00006464,-0.00006534,0.0 0000620,-0.00000113,-0.00000478,0.00001648,0.00000272,0.00000345,0.000 06387,-0.00002634,0.00000662,0.00000591,-0.00001349,0.00000277,-0.0013 8296,-0.00053779,0.00206470,0.00000765,-0.00000831,-0.00001107,0.00000 679,-0.00001166,0.00000214,-0.00020443,-0.00003621,0.00027270,-0.00002 958,0.00001610,0.00001879,-0.00001775,-0.00000147,0.00000885,-0.000008 86,0.00001232,0.00000182,0.00000140,-0.00000925,-0.00000449,0.00002152 ,-0.00001632,0.00000459,-0.00013648,-0.00003630,0.00010599,-0.00000602 ,-0.00000205,0.00001074,0.00000546,-0.00000234,-0.00000590,-0.00122133 ,0.00053521,0.00003732,0.00000502,0.00000173,-0.00000062,0.00000423,0. 00000429,-0.00000014,-0.00000939,0.00000954,0.00000613,0.00012196,0.00 009773,-0.00036172,-0.00001418,-0.00000368,-0.00000268,0.00643324,0.00 033897,0.00169111,0.00000110,0.00000126,-0.00000353,0.00101377,-0.0014 0657,0.00116479,-0.23845244,-0.02442510,-0.13799840,0.00014031,0.00020 950,0.00057958,-0.01684089,-0.00214439,-0.01613655,-0.00190932,-0.0026 0123,0.00260070,-0.00063323,-0.00017260,-0.00081370,0.00000952,0.00000 508,0.00000443,0.00000377,0.00000679,0.00000360,0.00000049,-0.00000121 ,-0.00000052,-0.00000607,-0.00000492,-0.00001280,0.00000943,0.00000856 ,0.00000445,-0.00000117,0.00000378,-0.00000493,-0.00000328,0.00002192, -0.00000087,-0.00000415,-0.00000043,-0.00000321,0.00000096,0.00000038, 0.00000020,0.00000094,0.00000075,0.00000084,-0.00000104,0.00000009,0.0 0000067,-0.00000397,0.00003625,-0.00002725,0.00000032,-0.00000028,0.00 000011,0.00025646,-0.00000501,0.00031070,0.25204281,-0.00002438,0.0002 3357,-0.00009814,0.00000307,-0.00000274,0.00000065,0.00000288,-0.00000 030,0.00000113,-0.00000256,-0.00003867,0.00002556,0.00000558,-0.000001 05,-0.00000487,0.00000795,-0.00020978,0.00035664,-0.00000768,-0.000001 51,-0.00000223,-0.00000226,-0.00000658,0.00000782,-0.00001324,-0.00025 404,0.00007043,-0.00000990,0.00003518,-0.00002712,-0.00001577,0.000045 37,0.00000572,0.00000561,0.00000536,-0.00000224,0.00000124,-0.00000749 ,0.00000167,0.00001893,-0.00000392,0.00001452,-0.00017149,-0.00028027, 0.00004148,-0.00000618,0.00000043,-0.00000262,0.00000008,0.00000074,0. 00000008,0.00084809,-0.00303929,-0.00055334,0.00000008,-0.00000032,0.0 0000230,-0.00000142,-0.00000048,-0.00000048,-0.00000496,0.00000216,0.0 0000280,-0.00005333,0.00008077,0.00000572,-0.00000079,0.00000062,-0.00 000078,0.00462999,0.00449235,0.00329447,0.00000772,-0.00000681,-0.0000 0251,-0.00149925,0.00569819,0.00207853,-0.02456636,-0.04224666,-0.0125 0876,0.00014925,-0.00117946,0.00007414,-0.00681206,0.00284552,-0.00503 852,-0.00269940,0.00663244,0.00177304,-0.00039126,0.00060096,-0.000192 10,0.00000929,-0.00000410,0.00000240,0.00000250,0.00000648,-0.00000857 ,-0.00000354,0.00000401,0.00000318,-0.00000981,0.00000947,-0.00001728, 0.00000824,0.00000602,0.00000196,-0.00000310,-0.00000567,0.00000099,0. 00001246,0.00000683,-0.00000334,0.00000073,0.00000191,0.00000072,-0.00 000020,0.00000081,0.00000027,0.00000069,0.00000034,0.00000020,0.000002 16,0.00000131,0.00000100,0.00002581,-0.00010461,-0.00004565,0.00000150 ,-0.00000127,-0.00000012,0.00023445,0.00012693,0.00022583,0.02881886,0 .03143679,-0.00001677,-0.00017394,0.00077128,-0.00001419,0.00000238,0. 00000378,-0.00002622,-0.00000425,-0.00000597,-0.00007215,0.00005870,-0 .00004090,-0.00001554,0.00002463,0.00000038,-0.00104266,-0.00024166,0. 00058798,-0.00000876,0.00000553,0.00001625,-0.00001016,0.00002218,-0.0 0000797,0.00008259,0.00002219,-0.00025486,0.00004500,-0.00007057,0.000 01176,0.00002397,0.00001656,0.00001295,0.00002150,-0.00002146,-0.00000 310,0.00000418,0.00002715,-0.00000492,-0.00004900,0.00003595,0.0000026 7,0.00097759,0.00022902,-0.00007622,0.00001328,0.00000304,-0.00000938, -0.00000887,-0.00000347,0.00001102,-0.00128920,-0.00076668,-0.00025847 ,-0.00000606,-0.00000189,-0.00000150,-0.00000768,-0.00000400,-0.000000 33,0.00001916,-0.00001692,-0.00001246,-0.00008786,-0.00002844,0.000168 99,0.00002067,0.00000334,0.00000287,-0.02522842,-0.00303189,-0.0135854 1,-0.00000575,0.00000298,0.00000531,0.00168804,0.00224311,-0.00492111, -0.13632512,-0.01221421,-0.15836829,0.00076867,0.00008145,-0.00057977, 0.01248802,0.00171160,0.01111058,0.00273577,0.00184924,0.00019523,0.00 059347,0.00014539,0.00060949,-0.00003135,-0.00001063,-0.00001116,-0.00 000475,-0.00002125,-0.00000914,0.00000132,-0.00000102,-0.00000214,0.00 000244,-0.00000474,0.00002947,-0.00001603,-0.00001928,-0.00001829,0.00 000482,0.00000024,0.00000639,-0.00000259,-0.00002688,0.00000302,0.0000 0309,0.00000143,0.00000392,-0.00000145,-0.00000063,-0.00000029,-0.0000 0296,-0.00000043,-0.00000138,0.00000099,-0.00000073,-0.00000073,-0.000 02269,-0.00005203,0.00008143,-0.00000038,0.00000116,0.00000011,-0.0012 8644,-0.00016754,-0.00071307,0.14639442,0.01147695,0.16452233,-0.00014 167,-0.00004146,0.00004604,-0.00000576,0.00000154,0.00000244,-0.000009 86,-0.00000167,-0.00000211,-0.00001180,0.00002201,-0.00001379,-0.00000 631,0.00000924,-0.00000044,-0.00051484,-0.00010349,0.00023750,-0.00000 334,0.00000227,0.00000655,-0.00000361,0.00000870,-0.00000308,0.0002850 2,-0.00003387,-0.00019256,0.00000693,-0.00002975,0.00000714,0.00000416 ,-0.00001429,0.00003635,0.00000669,-0.00000892,-0.00000153,0.00000200, 0.00001317,-0.00000227,-0.00002032,0.00001322,0.00000298,-0.00008364,0 .00001050,-0.00008778,0.00000611,0.,-0.00000362,-0.00000333,-0.0000008 3,0.00000368,-0.00010798,0.00015309,-0.00116972,-0.00000211,-0.0000003 7,-0.00000038,-0.00000314,-0.00000179,-0.00000024,0.00000727,-0.000006 63,-0.00000479,0.00002986,0.00000710,-0.00000303,0.00000772,0.00000158 ,0.00000064,-0.00242250,-0.00291714,0.00296293,-0.00000245,0.00000198, 0.00000154,-0.01663919,-0.00214031,-0.01742715,-0.00006640,0.00011953, 0.00078090,-0.23863485,-0.02550376,-0.13581838,0.00132121,-0.00131169, 0.00106628,0.00591536,-0.00009700,0.00487997,0.00046137,0.00091853,0.0 0047189,-0.00001531,-0.00000208,-0.00000854,-0.00000136,-0.00000876,-0 .00000139,0.00000228,-0.00000141,-0.00000134,0.00000154,-0.00000196,0. 00000153,-0.00000402,-0.00000686,-0.00001012,0.00000157,0.00000011,0.0 0000215,-0.00000004,-0.00000934,-0.00000096,0.00000117,0.00000041,0.00 000096,-0.00000055,-0.00000032,-0.00000013,-0.00000086,-0.00000028,-0. 00000053,0.00000011,-0.00000044,-0.00000047,0.00000108,0.00000756,-0.0 0001031,-0.00000034,0.00000041,-0.00000013,0.00081428,0.00122832,0.000 19742,-0.00006288,0.00020499,-0.00006983,0.24959626,-0.00004332,0.0000 0623,0.00001155,-0.00000045,-0.00000051,0.00000093,-0.00000306,-0.0000 0058,-0.00000059,-0.00000383,0.00000164,-0.00000327,-0.00000154,0.0000 0124,-0.00000057,-0.00010097,-0.00032245,-0.00000754,-0.00000174,-0.00 000012,0.00000092,-0.00000123,0.00000110,-0.00000034,-0.00014403,0.000 50972,0.00005882,-0.00000630,-0.00000770,0.00000187,-0.00000618,0.0000 2523,0.00000804,0.00000171,-0.00000165,-0.00000059,0.00000005,0.000003 94,-0.00000175,0.00000037,0.00000682,0.00000222,-0.00002443,-0.0000134 5,-0.00001435,0.00000151,0.,-0.00000165,-0.00000093,-0.00000050,0.0000 0130,-0.00009423,0.00014713,-0.00031638,-0.00000081,-0.00000020,0.0000 0002,-0.00000104,-0.00000049,-0.00000009,0.00000170,-0.00000097,-0.000 00052,-0.00000628,0.00002937,0.00001500,0.00000272,0.00000039,0.000000 08,-0.00277807,0.00688691,0.00203432,0.00000003,0.00000021,-0.00000009 ,-0.00690832,0.00342478,-0.00523849,0.00017688,-0.00107681,0.00000080, -0.02562661,-0.04133919,-0.01267028,-0.00151914,0.00543795,0.00199919, 0.00466358,0.00345866,0.00387467,0.00119194,-0.00340897,-0.00063193,-0 .00000250,0.00000305,0.00000087,-0.00000060,-0.00000052,-0.00000008,0. 00000118,-0.00000012,-0.00000023,-0.00000018,-0.00000070,-0.00000013,- 0.00000153,-0.00000192,-0.00000124,0.00000073,-0.00000032,0.00000076,0 .00000091,-0.00000047,0.00000064,0.00000030,0.00000044,0.00000032,-0.0 0000023,0.00000020,0.00000003,-0.00000030,0.00000001,-0.00000013,0.000 00026,0.00000012,0.00000002,0.00000159,-0.00002040,-0.00000972,0.00000 022,0.00000014,0.00000018,0.00128001,-0.00414064,-0.00077092,0.0001926 4,-0.00080191,-0.00017275,0.02961174,0.03068429,-0.00001706,0.00001124 ,-0.00004771,0.00000013,-0.00000025,-0.00000058,-0.00000101,-0.0000001 9,-0.00000025,-0.00000038,-0.00000137,0.00000080,-0.00000040,0.0000003 5,-0.00000067,0.00028215,0.00003478,-0.00007535,-0.00000066,0.00000007 ,0.00000012,-0.00000042,0.00000049,-0.00000010,0.00048257,0.00021273,- 0.00008643,-0.00000201,0.00000122,-0.00000127,0.00001171,0.00000941,-0 .00001526,0.00000036,-0.00000048,0.00000011,-0.00000002,0.00000046,-0. 00000003,-0.00000101,0.00000030,-0.00000083,0.00000566,-0.00002869,0.0 0009380,0.00000034,-0.00000010,0.00000038,0.00000004,-0.00000007,0.000 00003,0.00021328,-0.00003975,0.00062854,-0.00000044,-0.00000020,-0.000 00014,-0.00000006,-0.00000003,0.00000014,0.00000054,-0.00000059,0.0000 0017,-0.00001837,0.00000225,-0.00002278,0.00000103,0.00000029,0.000000 40,0.00271166,0.00196923,-0.00026845,0.00000022,-0.00000026,0.00000003 ,0.01184355,0.00168675,0.01122245,0.00067169,0.00000774,-0.00021193,-0 .13489625,-0.01232526,-0.15874355,0.00204229,0.00222776,-0.00476003,-0 .02451186,-0.00317494,-0.01318349,-0.00130789,-0.00104821,0.00073354,0 .00000636,0.00000142,0.00000360,-0.00000018,-0.00000016,0.00000020,0.0 0000075,0.00000014,0.00000012,-0.00000004,0.00000016,-0.00000046,-0.00 000005,0.,-0.00000011,-0.00000001,0.00000018,0.00000057,0.00000108,0.0 0000004,0.00000012,0.00000019,0.00000003,0.00000004,0.00000004,0.00000 002,0.00000004,0.,0.,-0.00000006,0.00000015,0.,0.00000001,0.00000154,- 0.00000020,-0.00001272,0.00000007,-0.00000002,0.,-0.00012811,-0.000881 86,0.00074821,-0.00004167,-0.00016063,0.00005140,0.14390343,0.01160083 ,0.16453819,-0.00010613,-0.00005854,0.00008780,-0.00000409,0.00000168, -0.00000171,-0.00000342,-0.00000044,-0.00000117,-0.00000062,0.00002095 ,-0.00001977,-0.00000490,0.00000416,0.00000089,-0.00006344,-0.00002631 ,-0.00004986,0.00000041,0.00000010,0.00000207,-0.00000039,0.00000533,- 0.00000469,-0.00007775,-0.00017516,0.00016168,-0.00000239,-0.00002727, 0.00001387,0.00001509,-0.00000111,0.00000815,0.00000495,-0.00000584,-0 .00000209,0.00000349,0.00001055,-0.00000438,-0.00001921,0.00000788,0.0 0000418,-0.00001192,0.00000383,-0.00000821,0.00000371,-0.00000028,0.00 000214,-0.00000349,-0.00000117,0.00000376,0.00061463,-0.00004802,0.001 23970,-0.00000037,-0.00000069,-0.00000129,-0.00000148,-0.00000133,-0.0 0000167,0.00000464,-0.00000363,-0.00000360,-0.00037310,-0.00005470,0.0 0006502,0.00000171,0.00000065,0.00000096,-0.00415046,-0.00298264,0.001 25478,-0.00000437,0.00000313,0.00000268,-0.00085045,0.00005532,-0.0000 3173,0.00206099,-0.00511049,0.02799819,-0.00387405,-0.00195761,-0.0024 8138,-0.05933070,-0.00842453,0.02081993,0.00470514,0.00453040,-0.02559 213,0.00102594,0.00129905,-0.00069986,-0.00000467,-0.00000101,-0.00000 346,-0.00000129,-0.00000531,0.00000145,0.00000239,-0.00000152,-0.00000 124,-0.00000037,-0.00000230,-0.00000003,-0.00000232,-0.00000533,-0.000 00830,0.00000119,0.00000069,0.00000167,-0.00000566,-0.00000505,0.00000 207,-0.00000044,0.00000054,0.00000040,-0.00000029,-0.00000018,-0.00000 005,-0.00000102,-0.00000017,-0.00000023,0.00000027,-0.00000025,-0.0000 0008,0.00001165,0.00000108,0.00000282,-0.00000055,0.00000079,0.0000001 6,0.00008437,0.00023368,0.00008243,0.00086694,0.00129680,-0.00023611,0 .00029647,0.00014776,-0.00125292,0.05919536,-0.00003515,0.00001102,0.0 0002966,-0.00000097,-0.00000028,-0.00000040,-0.00000295,-0.00000065,-0 .00000071,-0.00000607,0.00000078,-0.00000500,-0.00000205,0.00000129,-0 .00000128,-0.00002019,0.00005695,0.00000244,-0.00000192,-0.00000030,0. 00000097,-0.00000171,0.00000129,0.00000020,-0.00005794,0.00054308,0.00 008461,0.00000003,-0.00000561,0.00000182,0.00000596,0.00000365,0.00000 277,0.00000203,-0.00000042,0.00000074,-0.00000032,0.00000201,-0.000000 58,-0.00000746,0.00000368,0.00000091,-0.00001072,0.00000196,-0.0000007 8,0.00000215,-0.00000046,-0.00000068,-0.00000072,-0.00000053,0.0000012 5,0.00023371,-0.00009592,0.00032310,-0.00000122,-0.00000028,-0.0000002 5,-0.00000079,-0.00000087,-0.00000041,0.00000109,-0.00000133,-0.000000 25,-0.00008696,-0.00018062,-0.00001791,0.00000238,0.00000102,0.0000005 0,-0.00302939,0.00685112,0.00128476,0.00000115,0.,-0.00000105,0.000069 71,-0.00104856,-0.00026600,-0.00040544,0.00296045,0.00838730,-0.001792 50,0.00581546,0.00038831,-0.00827133,-0.04825949,0.05271321,-0.0002414 3,0.00364829,-0.00346138,0.00102359,-0.00352179,-0.00082530,-0.0000021 6,0.00000162,-0.00000038,-0.00000091,-0.00000291,0.00000014,0.00000092 ,-0.00000051,-0.00000056,0.00000028,0.00000143,0.00000121,-0.00000101, -0.00000255,-0.00000273,0.00000007,-0.00000111,0.00000185,0.00000316,0 .00000135,0.00000038,0.00000007,0.00000081,0.00000048,-0.00000021,0.00 000029,0.00000010,-0.00000041,0.00000026,-0.00000010,0.00000027,0.0000 0015,0.00000012,0.00000099,0.00001090,0.00000469,0.00000042,0.00000006 ,0.00000014,0.00024076,-0.00089274,-0.00011832,0.00120826,-0.00407765, -0.00090693,-0.00009157,0.00051102,-0.00010462,0.01127652,0.03766467,0 .00012865,0.00003900,-0.00002823,0.00000465,-0.00000130,0.00000026,0.0 0000704,0.00000113,0.00000172,0.00000563,-0.00001917,0.00001415,0.0000 0558,-0.00000649,0.00000037,0.00010086,0.00003418,-0.00002795,0.000001 22,-0.00000159,-0.00000460,0.00000212,-0.00000716,0.00000417,-0.000510 03,-0.00006810,0.00025197,-0.00000119,0.00002483,-0.00000864,-0.000015 98,-0.00000004,-0.00000664,-0.00000575,0.00000734,0.00000145,-0.000002 61,-0.00001019,0.00000341,0.00001838,-0.00000961,-0.00000294,0.0000139 2,0.00001390,-0.00003840,-0.00000459,-0.00000040,0.,0.00000285,0.00000 096,-0.00000361,-0.00037836,-0.00001727,-0.00045112,0.00000144,0.00000 070,0.00000085,0.00000236,0.00000126,0.00000078,-0.00000611,0.00000546 ,0.00000397,0.00010813,-0.00001384,0.00002361,-0.00000543,-0.00000114, -0.00000101,0.00136654,0.00133938,0.00150699,0.00000317,-0.00000218,-0 .00000240,0.00012721,-0.00024258,0.00056474,-0.00113054,0.00157149,-0. 00676451,-0.00346757,0.00016907,0.00029437,0.01955419,0.05240954,-0.33 071502,0.00387631,0.00339457,-0.01213537,0.00106306,-0.00041838,0.0000 8667,0.00000430,0.00000062,0.00000269,0.00000159,0.00000681,-0.0000005 5,-0.00000300,0.00000109,0.00000112,-0.00000011,0.00000167,0.00000016, 0.00000299,0.00000549,0.00000825,-0.00000131,-0.00000047,-0.00000219,0 .00000264,0.00000716,0.00000002,-0.00000048,-0.00000041,-0.00000062,0. 00000033,0.00000024,0.00000006,0.00000084,0.00000025,0.00000042,-0.000 00030,0.00000028,0.00000026,-0.00000454,-0.00000223,0.00000716,0.00000 053,-0.00000054,0.00000003,0.00006199,-0.00012664,-0.00010239,0.000197 95,-0.00080090,0.00067825,0.00022230,0.00023028,-0.00059078,-0.0213508 5,-0.05751605,0.34742908\\-0.00000001,-0.00000016,0.00000081,-0.000000 16,0.00000042,-0.00000081,-0.00000085,-0.00000043,-0.00000069,-0.00000 134,-0.00000103,-0.00000100,-0.00000108,-0.00000239,-0.00000148,0.0000 0156,0.00000061,-0.00000139,-0.00000047,0.00000041,0.00000050,-0.00000 083,0.00000222,-0.00000047,0.00000219,0.00000040,-0.00000022,0.0000010 8,0.00000172,0.00000010,-0.00000072,0.00000038,0.00000042,0.00000025,- 0.00000037,0.00000053,-0.00000020,-0.00000096,0.00000154,0.00000034,0. 00000025,-0.00000023,-0.00000075,-0.00000095,0.00000176,0.00000060,0.0 0000017,-0.00000029,0.00000027,-0.00000022,-0.00000079,-0.00000146,-0. 00000236,0.00000051,0.00000060,0.00000009,-0.00000003,0.00000095,0.000 00019,-0.00000092,0.00000143,0.00000026,-0.00000067,-0.00000119,0.0000 0151,0.00000095,0.00000072,0.00000015,0.00000018,0.00000183,0.00000118 ,0.00000076,-0.00000015,0.00000024,-0.00000090,-0.00000098,0.00000013, 0.00000083,-0.00000048,-0.00000011,0.00000048,0.00000210,0.00000048,0. 00000085,-0.00000033,-0.00000008,-0.00000154,-0.00000063,-0.00000042,0 .00000130,-0.00000215,-0.00000095,0.00000172,-0.00000040,0.00000071,-0 .00000046,-0.00000019,0.00000005,0.00000004,0.00000012,0.00000012,0.,0 .00000026,-0.00000029,0.00000002,0.00000024,-0.00000006,0.00000038,-0. 00000001,-0.00000002,0.00000082,0.00000030,-0.00000075,0.00000013,0.00 000008,-0.00000019,-0.00000045,-0.00000029,0.00000017,-0.00000042,0.00 000023,-0.00000030,-0.00000049,-0.00000039,0.00000008,-0.00000129,-0.0 0000089,0.00000031,-0.00000117,0.00000025,-0.00000022,-0.00000084,0.00 000060,0.00000048,0.00000005,0.00000027,-0.00000012,0.00000039,-0.0000 0057,-0.00000011,0.00000050,0.00000027,-0.00000025,0.00000097\\\@ CURIOUSER AND CURIOUSER -- ALICE, IN WONDERLAND Job cpu time: 1 days 1 hours 57 minutes 5.5 seconds. Elapsed time: 0 days 6 hours 29 minutes 36.3 seconds. File lengths (MBytes): RWF= 2767 Int= 0 D2E= 0 Chk= 68 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 23 17:46:24 2023.