Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_M06L_n-hexane.com Output=isavuconazole_2113413_M06L_n-hexane.log Initial command: /opt/g16/l1.exe "/tmp/Gau-28348.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= 28350. 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 24-Feb-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # m06l/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solv ent=n-hexane) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=142,74=-53,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=142/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=142,74=-53,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=142/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.23183 5.34813 7.7875 F 0.05483 7.35935 1.08171 F 2.84729 10.17564 4.82798 O 2.57321 5.93644 5.06329 H 1.61509 5.77901 5.08022 N 4.89417 6.19062 1.61023 N 4.76736 8.22552 2.62736 N 4.64022 7.2185 3.53642 N 1.79222 7.72393 8.79809 N 0.02002 9.12321 16.06382 C 4.92088 7.5466 1.50107 C 4.70376 6.02335 2.90378 C 4.29684 7.51762 4.9023 C 2.78103 7.33984 5.16616 C 1.9856 8.10364 4.05888 C 1.30612 7.38585 3.07284 C 0.71154 8.06528 2.0173 C 0.73094 9.46183 1.94351 C 1.43263 10.12295 2.9166 C 2.06765 9.492 3.94669 C 2.39383 7.85465 6.49352 C 2.11843 7.13214 7.6403 C 1.84666 5.50205 9.43692 C 1.64967 6.8356 9.80029 C 1.30287 7.30421 11.14505 C 1.17254 6.41859 12.22455 C 0.84337 6.88067 13.48753 C 0.63622 8.25228 13.69956 C 0.76575 9.14604 12.62525 C 1.09507 8.67393 11.36623 C 0.29761 8.73191 14.99843 H 5.0679 8.05679 0.55692 H 4.60882 5.08179 3.43021 H 1.29282 6.30061 3.06747 H 0.15841 9.96389 1.16359 H 2.32434 8.93288 6.60835 H 1.77245 4.62282 10.06624 H 1.33238 5.35161 12.08168 H 0.74454 6.18846 14.31992 H 0.60559 10.20863 12.79067 H 1.19802 9.35794 10.528 H 4.59726 8.54765 5.09945 H 4.83723 6.84158 5.57515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7937 estimate D2E/DX2 ! ! R2 R(1,23) 1.7008 estimate D2E/DX2 ! ! R3 R(2,17) 1.3435 estimate D2E/DX2 ! ! R4 R(3,20) 1.3608 estimate D2E/DX2 ! ! R5 R(4,5) 0.9711 estimate D2E/DX2 ! ! R6 R(4,14) 1.4224 estimate D2E/DX2 ! ! R7 R(6,11) 1.3606 estimate D2E/DX2 ! ! R8 R(6,12) 1.3181 estimate D2E/DX2 ! ! R9 R(7,8) 1.3626 estimate D2E/DX2 ! ! R10 R(7,11) 1.324 estimate D2E/DX2 ! ! R11 R(8,12) 1.3538 estimate D2E/DX2 ! ! R12 R(8,13) 1.4398 estimate D2E/DX2 ! ! R13 R(9,22) 1.3406 estimate D2E/DX2 ! ! R14 R(9,24) 1.3468 estimate D2E/DX2 ! ! R15 R(10,31) 1.1684 estimate D2E/DX2 ! ! R16 R(11,32) 1.0832 estimate D2E/DX2 ! ! R17 R(12,33) 1.0829 estimate D2E/DX2 ! ! R18 R(13,14) 1.5488 estimate D2E/DX2 ! ! R19 R(13,42) 1.0909 estimate D2E/DX2 ! ! R20 R(13,43) 1.0963 estimate D2E/DX2 ! ! R21 R(14,15) 1.5627 estimate D2E/DX2 ! ! R22 R(14,21) 1.4754 estimate D2E/DX2 ! ! R23 R(15,16) 1.3961 estimate D2E/DX2 ! ! R24 R(15,20) 1.3953 estimate D2E/DX2 ! ! R25 R(16,17) 1.389 estimate D2E/DX2 ! ! R26 R(16,34) 1.0853 estimate D2E/DX2 ! ! R27 R(17,18) 1.3986 estimate D2E/DX2 ! ! R28 R(18,19) 1.3698 estimate D2E/DX2 ! ! R29 R(18,35) 1.09 estimate D2E/DX2 ! ! R30 R(19,20) 1.3647 estimate D2E/DX2 ! ! R31 R(21,22) 1.3831 estimate D2E/DX2 ! ! R32 R(21,36) 1.0866 estimate D2E/DX2 ! ! R33 R(23,24) 1.3961 estimate D2E/DX2 ! ! R34 R(23,37) 1.0838 estimate D2E/DX2 ! ! R35 R(24,25) 1.4657 estimate D2E/DX2 ! ! R36 R(25,26) 1.4024 estimate D2E/DX2 ! ! R37 R(25,30) 1.4029 estimate D2E/DX2 ! ! R38 R(26,27) 1.3846 estimate D2E/DX2 ! ! R39 R(26,38) 1.0883 estimate D2E/DX2 ! ! R40 R(27,28) 1.4033 estimate D2E/DX2 ! ! R41 R(27,39) 1.0871 estimate D2E/DX2 ! ! R42 R(28,29) 1.4035 estimate D2E/DX2 ! ! R43 R(28,31) 1.4254 estimate D2E/DX2 ! ! R44 R(29,30) 1.3844 estimate D2E/DX2 ! ! R45 R(29,40) 1.0873 estimate D2E/DX2 ! ! R46 R(30,41) 1.0868 estimate D2E/DX2 ! ! A1 A(22,1,23) 88.5823 estimate D2E/DX2 ! ! A2 A(5,4,14) 107.6273 estimate D2E/DX2 ! ! A3 A(11,6,12) 102.0067 estimate D2E/DX2 ! ! A4 A(8,7,11) 101.5007 estimate D2E/DX2 ! ! A5 A(7,8,12) 109.652 estimate D2E/DX2 ! ! A6 A(7,8,13) 120.1074 estimate D2E/DX2 ! ! A7 A(12,8,13) 129.6382 estimate D2E/DX2 ! ! A8 A(22,9,24) 112.1646 estimate D2E/DX2 ! ! A9 A(6,11,7) 116.1356 estimate D2E/DX2 ! ! A10 A(6,11,32) 122.8187 estimate D2E/DX2 ! ! A11 A(7,11,32) 121.043 estimate D2E/DX2 ! ! A12 A(6,12,8) 110.6927 estimate D2E/DX2 ! ! A13 A(6,12,33) 126.874 estimate D2E/DX2 ! ! A14 A(8,12,33) 122.433 estimate D2E/DX2 ! ! A15 A(8,13,14) 111.7882 estimate D2E/DX2 ! ! A16 A(8,13,42) 107.5734 estimate D2E/DX2 ! ! A17 A(8,13,43) 109.6691 estimate D2E/DX2 ! ! A18 A(14,13,42) 110.3102 estimate D2E/DX2 ! ! A19 A(14,13,43) 107.8831 estimate D2E/DX2 ! ! A20 A(42,13,43) 109.6085 estimate D2E/DX2 ! ! A21 A(4,14,13) 104.1175 estimate D2E/DX2 ! ! A22 A(4,14,15) 110.8922 estimate D2E/DX2 ! ! A23 A(4,14,21) 111.7759 estimate D2E/DX2 ! ! A24 A(13,14,15) 108.7435 estimate D2E/DX2 ! ! A25 A(13,14,21) 111.7192 estimate D2E/DX2 ! ! A26 A(15,14,21) 109.4709 estimate D2E/DX2 ! ! A27 A(14,15,16) 119.7924 estimate D2E/DX2 ! ! A28 A(14,15,20) 120.8886 estimate D2E/DX2 ! ! A29 A(16,15,20) 118.9075 estimate D2E/DX2 ! ! A30 A(15,16,17) 119.5744 estimate D2E/DX2 ! ! A31 A(15,16,34) 121.5699 estimate D2E/DX2 ! ! A32 A(17,16,34) 118.6926 estimate D2E/DX2 ! ! A33 A(2,17,16) 118.7788 estimate D2E/DX2 ! ! A34 A(2,17,18) 119.6502 estimate D2E/DX2 ! ! A35 A(16,17,18) 121.5056 estimate D2E/DX2 ! ! A36 A(17,18,19) 116.8435 estimate D2E/DX2 ! ! A37 A(17,18,35) 119.3653 estimate D2E/DX2 ! ! A38 A(19,18,35) 123.7139 estimate D2E/DX2 ! ! A39 A(18,19,20) 123.4643 estimate D2E/DX2 ! ! A40 A(3,20,15) 118.7816 estimate D2E/DX2 ! ! A41 A(3,20,19) 121.5438 estimate D2E/DX2 ! ! A42 A(15,20,19) 119.5622 estimate D2E/DX2 ! ! A43 A(14,21,22) 128.0191 estimate D2E/DX2 ! ! A44 A(14,21,36) 117.2658 estimate D2E/DX2 ! ! A45 A(22,21,36) 114.7092 estimate D2E/DX2 ! ! A46 A(1,22,9) 112.5556 estimate D2E/DX2 ! ! A47 A(1,22,21) 125.1013 estimate D2E/DX2 ! ! A48 A(9,22,21) 122.2725 estimate D2E/DX2 ! ! A49 A(1,23,24) 111.7649 estimate D2E/DX2 ! ! A50 A(1,23,37) 120.3461 estimate D2E/DX2 ! ! A51 A(24,23,37) 127.8869 estimate D2E/DX2 ! ! A52 A(9,24,23) 114.9238 estimate D2E/DX2 ! ! A53 A(9,24,25) 119.7956 estimate D2E/DX2 ! ! A54 A(23,24,25) 125.279 estimate D2E/DX2 ! ! A55 A(24,25,26) 121.7589 estimate D2E/DX2 ! ! A56 A(24,25,30) 119.4616 estimate D2E/DX2 ! ! A57 A(26,25,30) 118.7795 estimate D2E/DX2 ! ! A58 A(25,26,27) 120.8979 estimate D2E/DX2 ! ! A59 A(25,26,38) 120.2941 estimate D2E/DX2 ! ! A60 A(27,26,38) 118.8078 estimate D2E/DX2 ! ! A61 A(26,27,28) 119.9429 estimate D2E/DX2 ! ! A62 A(26,27,39) 120.5018 estimate D2E/DX2 ! ! A63 A(28,27,39) 119.5553 estimate D2E/DX2 ! ! A64 A(27,28,29) 119.5492 estimate D2E/DX2 ! ! A65 A(27,28,31) 120.1091 estimate D2E/DX2 ! ! A66 A(29,28,31) 120.3417 estimate D2E/DX2 ! ! A67 A(28,29,30) 120.0618 estimate D2E/DX2 ! ! A68 A(28,29,40) 119.4931 estimate D2E/DX2 ! ! A69 A(30,29,40) 120.445 estimate D2E/DX2 ! ! A70 A(25,30,29) 120.7687 estimate D2E/DX2 ! ! A71 A(25,30,41) 118.611 estimate D2E/DX2 ! ! A72 A(29,30,41) 120.6203 estimate D2E/DX2 ! ! A73 L(10,31,28,39,-1) 179.9026 estimate D2E/DX2 ! ! A74 L(10,31,28,39,-2) 179.9947 estimate D2E/DX2 ! ! D1 D(23,1,22,9) -0.724 estimate D2E/DX2 ! ! D2 D(23,1,22,21) 176.2663 estimate D2E/DX2 ! ! D3 D(22,1,23,24) 0.2282 estimate D2E/DX2 ! ! D4 D(22,1,23,37) 179.741 estimate D2E/DX2 ! ! D5 D(5,4,14,13) -171.1635 estimate D2E/DX2 ! ! D6 D(5,4,14,15) -54.3776 estimate D2E/DX2 ! ! D7 D(5,4,14,21) 68.0808 estimate D2E/DX2 ! ! D8 D(12,6,11,7) 0.2734 estimate D2E/DX2 ! ! D9 D(12,6,11,32) 179.6905 estimate D2E/DX2 ! ! D10 D(11,6,12,8) -0.871 estimate D2E/DX2 ! ! D11 D(11,6,12,33) 179.3108 estimate D2E/DX2 ! ! D12 D(11,7,8,12) -0.9349 estimate D2E/DX2 ! ! D13 D(11,7,8,13) -172.8674 estimate D2E/DX2 ! ! D14 D(8,7,11,6) 0.4123 estimate D2E/DX2 ! ! D15 D(8,7,11,32) -179.0159 estimate D2E/DX2 ! ! D16 D(7,8,12,6) 1.2052 estimate D2E/DX2 ! ! D17 D(7,8,12,33) -178.9671 estimate D2E/DX2 ! ! D18 D(13,8,12,6) 172.1346 estimate D2E/DX2 ! ! D19 D(13,8,12,33) -8.0377 estimate D2E/DX2 ! ! D20 D(7,8,13,14) 97.4112 estimate D2E/DX2 ! ! D21 D(7,8,13,42) -23.8341 estimate D2E/DX2 ! ! D22 D(7,8,13,43) -142.9802 estimate D2E/DX2 ! ! D23 D(12,8,13,14) -72.7066 estimate D2E/DX2 ! ! D24 D(12,8,13,42) 166.0481 estimate D2E/DX2 ! ! D25 D(12,8,13,43) 46.902 estimate D2E/DX2 ! ! D26 D(24,9,22,1) 1.0316 estimate D2E/DX2 ! ! D27 D(24,9,22,21) -176.0563 estimate D2E/DX2 ! ! D28 D(22,9,24,23) -0.8771 estimate D2E/DX2 ! ! D29 D(22,9,24,25) 179.5516 estimate D2E/DX2 ! ! D30 D(8,13,14,4) 68.5527 estimate D2E/DX2 ! ! D31 D(8,13,14,15) -49.719 estimate D2E/DX2 ! ! D32 D(8,13,14,21) -170.6537 estimate D2E/DX2 ! ! D33 D(42,13,14,4) -171.8001 estimate D2E/DX2 ! ! D34 D(42,13,14,15) 69.9282 estimate D2E/DX2 ! ! D35 D(42,13,14,21) -51.0065 estimate D2E/DX2 ! ! D36 D(43,13,14,4) -52.1021 estimate D2E/DX2 ! ! D37 D(43,13,14,15) -170.3738 estimate D2E/DX2 ! ! D38 D(43,13,14,21) 68.6915 estimate D2E/DX2 ! ! D39 D(4,14,15,16) -5.8035 estimate D2E/DX2 ! ! D40 D(4,14,15,20) -178.361 estimate D2E/DX2 ! ! D41 D(13,14,15,16) 108.1015 estimate D2E/DX2 ! ! D42 D(13,14,15,20) -64.456 estimate D2E/DX2 ! ! D43 D(21,14,15,16) -129.5915 estimate D2E/DX2 ! ! D44 D(21,14,15,20) 57.851 estimate D2E/DX2 ! ! D45 D(4,14,21,22) 12.9393 estimate D2E/DX2 ! ! D46 D(4,14,21,36) -167.9968 estimate D2E/DX2 ! ! D47 D(13,14,21,22) -103.283 estimate D2E/DX2 ! ! D48 D(13,14,21,36) 75.7809 estimate D2E/DX2 ! ! D49 D(15,14,21,22) 136.2064 estimate D2E/DX2 ! ! D50 D(15,14,21,36) -44.7297 estimate D2E/DX2 ! ! D51 D(14,15,16,17) -173.6797 estimate D2E/DX2 ! ! D52 D(14,15,16,34) 1.618 estimate D2E/DX2 ! ! D53 D(20,15,16,17) -0.9749 estimate D2E/DX2 ! ! D54 D(20,15,16,34) 174.3228 estimate D2E/DX2 ! ! D55 D(14,15,20,3) -0.5101 estimate D2E/DX2 ! ! D56 D(14,15,20,19) 175.6959 estimate D2E/DX2 ! ! D57 D(16,15,20,3) -173.1323 estimate D2E/DX2 ! ! D58 D(16,15,20,19) 3.0737 estimate D2E/DX2 ! ! D59 D(15,16,17,2) -179.6 estimate D2E/DX2 ! ! D60 D(15,16,17,18) -2.5528 estimate D2E/DX2 ! ! D61 D(34,16,17,2) 4.9669 estimate D2E/DX2 ! ! D62 D(34,16,17,18) -177.9859 estimate D2E/DX2 ! ! D63 D(2,17,18,19) -179.1318 estimate D2E/DX2 ! ! D64 D(2,17,18,35) 3.9453 estimate D2E/DX2 ! ! D65 D(16,17,18,19) 3.8463 estimate D2E/DX2 ! ! D66 D(16,17,18,35) -173.0766 estimate D2E/DX2 ! ! D67 D(17,18,19,20) -1.6988 estimate D2E/DX2 ! ! D68 D(35,18,19,20) 175.0771 estimate D2E/DX2 ! ! D69 D(18,19,20,3) 174.3595 estimate D2E/DX2 ! ! D70 D(18,19,20,15) -1.7385 estimate D2E/DX2 ! ! D71 D(14,21,22,1) 2.374 estimate D2E/DX2 ! ! D72 D(14,21,22,9) 179.0865 estimate D2E/DX2 ! ! D73 D(36,21,22,1) -176.71 estimate D2E/DX2 ! ! D74 D(36,21,22,9) 0.0024 estimate D2E/DX2 ! ! D75 D(1,23,24,9) 0.3086 estimate D2E/DX2 ! ! D76 D(1,23,24,25) 179.8528 estimate D2E/DX2 ! ! D77 D(37,23,24,9) -179.1588 estimate D2E/DX2 ! ! D78 D(37,23,24,25) 0.3854 estimate D2E/DX2 ! ! D79 D(9,24,25,26) -178.6047 estimate D2E/DX2 ! ! D80 D(9,24,25,30) 1.3534 estimate D2E/DX2 ! ! D81 D(23,24,25,26) 1.8717 estimate D2E/DX2 ! ! D82 D(23,24,25,30) -178.1702 estimate D2E/DX2 ! ! D83 D(24,25,26,27) -179.9586 estimate D2E/DX2 ! ! D84 D(24,25,26,38) 0.2153 estimate D2E/DX2 ! ! D85 D(30,25,26,27) 0.083 estimate D2E/DX2 ! ! D86 D(30,25,26,38) -179.743 estimate D2E/DX2 ! ! D87 D(24,25,30,29) 179.9651 estimate D2E/DX2 ! ! D88 D(24,25,30,41) -0.0361 estimate D2E/DX2 ! ! D89 D(26,25,30,29) -0.0755 estimate D2E/DX2 ! ! D90 D(26,25,30,41) 179.9232 estimate D2E/DX2 ! ! D91 D(25,26,27,28) -0.0327 estimate D2E/DX2 ! ! D92 D(25,26,27,39) -179.9669 estimate D2E/DX2 ! ! D93 D(38,26,27,28) 179.7959 estimate D2E/DX2 ! ! D94 D(38,26,27,39) -0.1383 estimate D2E/DX2 ! ! D95 D(26,27,28,29) -0.0262 estimate D2E/DX2 ! ! D96 D(26,27,28,31) -179.9809 estimate D2E/DX2 ! ! D97 D(39,27,28,29) 179.9087 estimate D2E/DX2 ! ! D98 D(39,27,28,31) -0.0461 estimate D2E/DX2 ! ! D99 D(27,28,29,30) 0.0335 estimate D2E/DX2 ! ! D100 D(27,28,29,40) -179.9662 estimate D2E/DX2 ! ! D101 D(31,28,29,30) 179.9881 estimate D2E/DX2 ! ! D102 D(31,28,29,40) -0.0116 estimate D2E/DX2 ! ! D103 D(28,29,30,25) 0.018 estimate D2E/DX2 ! ! D104 D(28,29,30,41) -179.9807 estimate D2E/DX2 ! ! D105 D(40,29,30,25) -179.9823 estimate D2E/DX2 ! ! D106 D(40,29,30,41) 0.0189 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 236 maximum allowed number of steps= 258. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.231830 5.348130 7.787497 2 9 0 0.054833 7.359351 1.081706 3 9 0 2.847294 10.175636 4.827985 4 8 0 2.573212 5.936435 5.063291 5 1 0 1.615094 5.779012 5.080216 6 7 0 4.894172 6.190616 1.610231 7 7 0 4.767356 8.225517 2.627358 8 7 0 4.640218 7.218500 3.536415 9 7 0 1.792219 7.723926 8.798087 10 7 0 0.020015 9.123208 16.063820 11 6 0 4.920876 7.546600 1.501071 12 6 0 4.703764 6.023352 2.903776 13 6 0 4.296840 7.517619 4.902296 14 6 0 2.781033 7.339841 5.166162 15 6 0 1.985599 8.103643 4.058884 16 6 0 1.306122 7.385846 3.072836 17 6 0 0.711537 8.065279 2.017305 18 6 0 0.730938 9.461826 1.943514 19 6 0 1.432626 10.122955 2.916595 20 6 0 2.067645 9.492004 3.946685 21 6 0 2.393833 7.854645 6.493515 22 6 0 2.118435 7.132141 7.640301 23 6 0 1.846657 5.502047 9.436923 24 6 0 1.649668 6.835602 9.800287 25 6 0 1.302872 7.304206 11.145048 26 6 0 1.172542 6.418588 12.224551 27 6 0 0.843374 6.880674 13.487530 28 6 0 0.636223 8.252276 13.699557 29 6 0 0.765748 9.146038 12.625248 30 6 0 1.095072 8.673925 11.366229 31 6 0 0.297605 8.731911 14.998429 32 1 0 5.067900 8.056791 0.556916 33 1 0 4.608819 5.081793 3.430210 34 1 0 1.292820 6.300607 3.067473 35 1 0 0.158407 9.963887 1.163586 36 1 0 2.324344 8.932884 6.608352 37 1 0 1.772448 4.622816 10.066241 38 1 0 1.332382 5.351612 12.081681 39 1 0 0.744535 6.188463 14.319922 40 1 0 0.605587 10.208629 12.790672 41 1 0 1.198017 9.357940 10.527998 42 1 0 4.597264 8.547648 5.099452 43 1 0 4.837225 6.841578 5.575150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.331573 0.000000 3 F 5.695816 5.455631 0.000000 4 O 2.807836 4.921376 4.254564 0.000000 5 H 2.809874 4.573835 4.572990 0.971112 0.000000 6 N 6.779120 5.006444 5.515799 4.168343 4.791927 7 N 6.429252 5.034596 3.511746 3.998491 4.683872 8 N 5.231665 5.202998 3.691529 2.871856 3.688743 9 N 2.618961 7.917952 4.783908 4.213523 4.199599 10 N 9.361670 15.085627 11.633791 11.733967 11.591699 11 C 7.182158 4.887669 4.720162 4.559997 5.182937 12 C 5.515171 5.168887 4.938676 3.034849 3.786354 13 C 4.158766 5.711093 3.028491 2.344559 3.200964 14 C 3.337654 4.910736 2.856657 1.422435 1.950125 15 C 4.642848 3.625661 2.372170 2.459860 2.565990 16 C 5.218932 2.351813 3.638501 2.769155 2.589779 17 C 6.556623 1.343481 4.112783 4.156422 3.927449 18 C 7.302555 2.370703 3.648104 5.055231 4.917698 19 C 6.867559 3.592024 2.378544 4.841094 4.856376 20 C 5.652476 4.099723 1.360843 3.760914 3.908453 21 C 2.825465 5.916411 2.892510 2.399426 2.629087 22 C 1.793661 6.879335 4.207519 2.877067 2.939106 23 C 1.700781 8.744705 6.639730 4.454799 4.371639 24 C 2.569593 8.878709 6.108512 4.909233 4.837008 25 C 3.995290 10.140586 7.108842 6.361787 6.261460 26 C 4.685661 11.238207 8.463415 7.312865 7.186545 27 C 6.063570 12.440072 9.479461 8.651689 8.514232 28 C 6.777350 12.662760 9.343069 9.148778 9.020436 29 C 6.322763 11.702607 8.135737 8.411401 8.305767 30 C 5.016020 10.420250 6.933545 7.028924 6.940094 31 C 8.196874 13.986352 10.584101 10.568824 10.431986 32 H 8.225657 5.088484 5.259527 5.570170 6.129469 33 H 4.970610 5.607275 5.568122 2.746099 3.488699 34 H 4.905872 2.568428 4.531185 2.399024 2.104057 35 H 8.335496 2.607880 4.550030 6.104044 5.913976 36 H 3.774838 6.178228 2.233297 3.380511 3.575632 37 H 2.435115 9.547811 7.708984 5.234150 5.120742 38 H 4.387372 11.254448 8.842074 7.151187 7.020193 39 H 6.752095 13.307781 10.507902 9.438898 9.289655 40 H 7.162463 12.063233 8.272286 9.046303 8.949399 41 H 4.965651 9.722842 5.989899 6.592487 6.531539 42 H 4.801852 6.179645 2.405501 3.304017 4.069282 43 H 3.730007 6.582583 3.953988 2.491393 3.428722 6 7 8 9 10 6 N 0.000000 7 N 2.278476 0.000000 8 N 2.198004 1.362583 0.000000 9 N 7.977370 6.868838 6.004311 0.000000 10 N 15.532667 14.278712 13.487404 7.608520 0.000000 11 C 1.360633 1.324016 2.080635 7.941434 15.445964 12 C 1.318139 2.220356 1.353754 6.790578 14.308507 13 C 3.599366 2.428548 1.439796 4.636041 12.060214 14 C 4.293101 3.342967 2.475352 3.783669 11.382555 15 C 4.256216 3.130861 2.846657 4.758322 12.207437 16 C 4.054860 3.589379 3.370327 5.755787 13.169592 17 C 4.601576 4.104572 4.296425 6.874838 14.103262 18 C 5.305131 4.276537 4.780410 7.150649 14.142246 19 C 5.399276 3.847643 4.371348 6.362122 13.260637 20 C 4.934312 3.260836 3.457640 5.170886 12.294461 21 C 5.732988 4.551739 3.767674 2.385389 9.941579 22 C 6.704695 5.774240 4.817544 1.340558 8.906368 23 C 8.427252 7.894172 6.750273 2.312536 7.769504 24 C 8.832883 7.943724 6.951697 1.346791 6.864456 25 C 10.249403 9.241348 8.308822 2.433896 5.398964 26 C 11.250168 10.406430 9.388735 3.718678 4.835626 27 C 12.568030 11.625385 10.656211 4.858215 3.513424 28 C 12.982002 11.817807 10.972243 5.063585 2.593834 29 C 12.128850 10.808239 10.066469 4.209894 3.518582 30 C 10.760087 9.489711 8.717357 2.825573 4.839934 31 C 14.381601 13.163529 12.350161 6.457100 1.168430 32 H 2.149945 2.098934 3.124589 8.874558 16.342658 33 H 2.150172 3.248493 2.139575 6.612731 14.035607 34 H 3.886565 3.996421 3.502500 5.925806 13.360095 35 H 6.071617 5.138771 5.766637 8.122338 14.924573 36 H 6.253420 4.724086 4.211791 2.557279 9.734065 37 H 9.149167 8.791240 7.589487 3.350446 7.700357 38 H 11.092409 10.461482 9.351397 4.076924 5.639563 39 H 13.369957 12.531909 11.511792 5.826315 3.489819 40 H 12.630861 11.160018 10.529026 4.850008 3.497789 41 H 10.159728 8.743150 8.081348 2.452686 5.664637 42 H 4.221187 2.498789 2.052210 4.714520 11.895371 43 H 4.018405 3.257245 2.082624 4.520832 11.765354 11 12 13 14 15 11 C 0.000000 12 C 2.082067 0.000000 13 C 3.458120 2.528340 0.000000 14 C 4.249067 3.247834 1.548839 0.000000 15 C 3.933008 3.612521 2.529151 1.562745 0.000000 16 C 3.944963 3.664552 3.508373 2.561151 1.396142 17 C 4.272477 4.570905 4.634383 3.837235 2.406813 18 C 4.628113 5.341213 5.024937 4.369344 2.809560 19 C 4.561710 5.244736 4.351380 3.824196 2.385000 20 C 4.231613 4.479769 3.127411 2.574462 1.395302 21 C 5.604046 4.644959 2.503398 1.475403 2.481146 22 C 6.761331 5.508903 3.520044 2.569735 3.713221 23 C 8.752643 7.149603 5.534326 4.742356 5.975861 24 C 8.948928 7.586113 5.609187 4.796807 5.889354 25 C 10.303155 9.006954 6.926857 6.159002 7.163724 26 C 11.415579 9.975098 8.036450 7.297726 8.377266 27 C 12.678513 11.298383 9.275687 8.556315 9.575996 28 C 12.948332 11.749974 9.556759 8.845992 9.735784 29 C 11.982095 10.943772 8.646638 7.934840 8.715344 30 C 10.640911 9.573991 7.305532 6.562246 7.383465 31 C 14.316364 13.154131 10.927044 10.236149 11.086825 32 H 1.083208 3.126535 4.446073 5.195087 4.665464 33 H 3.145510 1.082904 2.863148 3.384245 4.050690 34 H 4.143538 3.426107 3.724491 2.774758 2.171124 35 H 5.351475 6.262296 6.090058 5.457509 3.896394 36 H 5.894750 5.277395 2.967211 2.196876 2.702254 37 H 9.582445 7.864796 6.435741 5.692999 6.946217 38 H 11.386157 9.800581 8.063694 7.340030 8.506800 39 H 13.550251 12.084335 10.152695 9.447980 10.511758 40 H 12.375912 11.491837 9.115556 8.431824 9.087327 41 H 9.931065 9.029867 6.681168 5.943732 6.636489 42 H 3.749022 3.347298 1.090910 2.182188 2.846176 43 H 4.135477 2.797060 1.096257 2.154870 3.467512 16 17 18 19 20 16 C 0.000000 17 C 1.388995 0.000000 18 C 2.432262 1.398630 0.000000 19 C 2.744482 2.358542 1.369797 0.000000 20 C 2.404045 2.756280 2.408400 1.364710 0.000000 21 C 3.619935 4.786538 5.103994 4.343214 3.045273 22 C 4.646069 5.870962 6.309197 5.632824 4.383416 23 C 6.659015 7.931544 8.548442 8.002430 6.790531 24 C 6.758653 7.935175 8.334866 7.631449 6.441726 25 C 8.072625 9.178486 9.468403 8.698829 7.562259 26 C 9.203658 10.349492 10.731078 10.021378 8.875256 27 C 10.437202 11.531987 11.829594 11.072681 9.967227 28 C 10.683008 11.683991 11.818483 10.972965 9.935009 29 C 9.728250 10.662994 10.686458 9.780442 8.782487 30 C 8.395478 9.376563 9.462607 8.579624 7.527602 31 C 12.043619 13.004819 13.082483 12.214499 11.218370 32 H 4.575040 4.594639 4.765083 4.801285 4.748884 33 H 4.042794 5.107475 6.035968 5.980411 5.116080 34 H 1.085334 2.134200 3.401808 3.827879 3.399762 35 H 3.407166 2.153950 1.090020 2.173011 3.407859 36 H 3.991237 4.942833 4.957765 3.980013 2.731846 37 H 7.533891 8.818246 9.512069 9.026874 7.825925 38 H 9.235696 10.442275 10.956187 10.333178 9.157599 39 H 11.324577 12.444995 12.801975 12.082614 10.966679 40 H 10.143727 10.985018 10.873558 9.909023 8.992623 41 H 7.712346 8.622037 8.597809 7.653349 6.639873 42 H 4.035910 4.983090 5.073869 4.154683 2.935924 43 H 4.361937 5.583637 6.075860 5.424633 4.165001 21 22 23 24 25 21 C 0.000000 22 C 1.383103 0.000000 23 C 3.807594 2.441090 0.000000 24 C 3.539346 2.230071 1.396140 0.000000 25 C 4.809359 3.602499 2.541883 1.465687 0.000000 26 C 6.033124 4.734894 3.010872 2.505715 1.402367 27 C 7.229716 5.989917 4.394839 3.774639 2.424405 28 C 7.427943 6.337684 5.215262 4.270637 2.805133 29 C 6.474296 5.543937 4.961094 3.754975 2.423188 30 C 5.108947 4.160157 3.787864 2.477737 1.402937 31 C 8.803257 7.747047 6.615280 5.696029 4.230538 32 H 6.514193 7.728432 9.785584 9.930535 11.262786 33 H 4.688146 5.303848 6.624708 7.239496 8.682576 34 H 3.919825 4.720577 6.443161 6.763457 8.139689 35 H 6.152575 7.335416 9.550199 9.306053 10.392944 36 H 1.086561 2.085664 4.472096 3.878431 4.927231 37 H 4.857490 3.507364 1.083787 2.232091 2.928170 38 H 6.214455 4.849126 2.698491 2.740010 2.165820 39 H 8.170006 6.884437 5.052674 4.654584 3.411224 40 H 6.956526 6.187068 5.910990 4.627075 3.410272 41 H 4.468437 3.760338 4.059444 2.663783 2.146991 42 H 2.697920 3.821540 5.971196 5.806658 6.996313 43 H 2.799976 3.426528 5.064695 5.292668 6.612824 26 27 28 29 30 26 C 0.000000 27 C 1.384554 0.000000 28 C 2.413647 1.403267 0.000000 29 C 2.786579 2.425166 1.403470 0.000000 30 C 2.414387 2.789089 2.415109 1.384368 0.000000 31 C 3.716366 2.451073 1.425405 2.454108 3.719166 32 H 12.409320 13.653961 13.871085 12.858445 11.532799 33 H 9.536008 10.888721 11.458314 10.762714 9.393095 34 H 9.158628 10.445864 10.829651 9.986258 8.633718 35 H 11.659441 12.722224 12.661299 11.506843 10.326435 36 H 6.260194 7.329934 7.321077 6.219139 4.920931 37 H 2.871060 4.203132 5.259750 5.293534 4.308166 38 H 1.088301 2.133910 3.393525 3.874817 3.406751 39 H 2.150983 1.087107 2.157755 3.408756 3.876171 40 H 3.873802 3.408436 2.157389 1.087252 2.150337 41 H 3.393926 3.875751 3.405421 2.151794 1.086787 42 H 8.187103 9.339719 9.473062 8.466179 7.180097 43 H 7.604167 8.863303 9.254430 8.461167 7.134269 31 32 33 34 35 31 C 0.000000 32 H 15.223955 0.000000 33 H 12.873757 4.161392 0.000000 34 H 12.216767 4.861924 3.551469 0.000000 35 H 13.890285 5.301715 6.984167 4.281507 0.000000 36 H 8.633739 6.701829 5.490930 4.531087 5.949767 37 H 6.586828 10.633882 7.231360 7.213028 10.506638 38 H 4.583078 12.413392 9.255041 9.064111 11.910336 39 H 2.670065 14.546562 11.607895 11.266357 13.699874 40 H 2.673900 13.198766 11.398621 10.501691 11.638256 41 H 4.602978 10.774575 8.960893 8.063232 9.441407 42 H 10.794015 4.593155 3.846902 4.483022 6.099199 43 H 10.629191 5.168426 2.783843 4.375374 7.148570 36 37 38 39 40 36 H 0.000000 37 H 5.553222 0.000000 38 H 6.615650 2.187876 0.000000 39 H 8.336423 4.647758 2.460814 0.000000 40 H 6.542380 6.323401 4.962007 4.303446 0.000000 41 H 4.100355 4.792138 4.299145 4.962854 2.488843 42 H 2.755241 6.932019 8.344197 10.267733 8.823106 43 H 3.428650 5.872449 7.539156 9.677175 9.017070 41 42 43 41 H 0.000000 42 H 6.456049 0.000000 43 H 6.641281 1.787329 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3471300 0.0569891 0.0542283 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2810.3492740739 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.91D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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= 36813027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2802. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1904 41. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2802. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1696 220. EnCoef did 1 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 11 forward-backward iterations EnCoef did 6 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 21 forward-backward iterations EnCoef did 12 forward-backward iterations EnCoef did 12 forward-backward iterations EnCoef did 12 forward-backward iterations EnCoef did 9 forward-backward iterations EnCoef did 26 forward-backward iterations Restarting incremental Fock formation. Error on total polarization charges = 0.00475 SCF Done: E(RM06L) = -1754.60247623 A.U. after 25 cycles NFock= 25 Conv=0.84D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.60866 -24.53386 -24.53384 -19.03463 -14.28405 Alpha occ. eigenvalues -- -14.22033 -14.21693 -14.19963 -14.18561 -10.17923 Alpha occ. eigenvalues -- -10.16191 -10.15784 -10.15246 -10.14210 -10.13425 Alpha occ. eigenvalues -- -10.13264 -10.13028 -10.12521 -10.11626 -10.11339 Alpha occ. eigenvalues -- -10.11295 -10.10847 -10.10502 -10.10454 -10.10282 Alpha occ. eigenvalues -- -10.10158 -10.09469 -10.08427 -10.08138 -10.06987 Alpha occ. eigenvalues -- -7.96168 -5.87311 -5.86903 -5.86527 -1.20804 Alpha occ. eigenvalues -- -1.20356 -1.05286 -1.04219 -0.96077 -0.87991 Alpha occ. eigenvalues -- -0.87677 -0.85412 -0.84350 -0.81713 -0.80143 Alpha occ. eigenvalues -- -0.79932 -0.77716 -0.74692 -0.74443 -0.72107 Alpha occ. eigenvalues -- -0.71526 -0.68750 -0.64218 -0.63035 -0.60571 Alpha occ. eigenvalues -- -0.59790 -0.58611 -0.58113 -0.56981 -0.55954 Alpha occ. eigenvalues -- -0.54737 -0.53763 -0.51912 -0.51222 -0.50538 Alpha occ. eigenvalues -- -0.49534 -0.48347 -0.47194 -0.46734 -0.46194 Alpha occ. eigenvalues -- -0.44925 -0.43647 -0.43070 -0.42945 -0.42267 Alpha occ. eigenvalues -- -0.42155 -0.41419 -0.41150 -0.40468 -0.40146 Alpha occ. eigenvalues -- -0.39659 -0.39304 -0.39026 -0.38548 -0.38293 Alpha occ. eigenvalues -- -0.37269 -0.35918 -0.35725 -0.34395 -0.34160 Alpha occ. eigenvalues -- -0.33814 -0.33168 -0.33086 -0.32344 -0.31117 Alpha occ. eigenvalues -- -0.30351 -0.30114 -0.29671 -0.28852 -0.27644 Alpha occ. eigenvalues -- -0.27125 -0.26472 -0.24927 -0.24863 -0.24408 Alpha occ. eigenvalues -- -0.24107 -0.21845 -0.18241 Alpha virt. eigenvalues -- -0.17182 -0.10145 -0.05793 -0.04637 -0.03315 Alpha virt. eigenvalues -- -0.02537 -0.02140 -0.01924 -0.00058 0.00293 Alpha virt. eigenvalues -- 0.02193 0.03904 0.05965 0.06764 0.07825 Alpha virt. eigenvalues -- 0.08036 0.09476 0.09677 0.10489 0.11427 Alpha virt. eigenvalues -- 0.12338 0.12547 0.12671 0.12964 0.13806 Alpha virt. eigenvalues -- 0.14437 0.14836 0.15270 0.16098 0.16386 Alpha virt. eigenvalues -- 0.17209 0.17705 0.18649 0.19386 0.19780 Alpha virt. eigenvalues -- 0.21083 0.21316 0.22779 0.23200 0.23710 Alpha virt. eigenvalues -- 0.24743 0.26666 0.27141 0.27695 0.28592 Alpha virt. eigenvalues -- 0.30432 0.30594 0.31800 0.33175 0.33725 Alpha virt. eigenvalues -- 0.34526 0.35570 0.36563 0.37832 0.38543 Alpha virt. eigenvalues -- 0.38719 0.40106 0.42190 0.43428 0.44623 Alpha virt. eigenvalues -- 0.45614 0.46850 0.47587 0.48006 0.48414 Alpha virt. eigenvalues -- 0.48882 0.49896 0.50516 0.51351 0.51687 Alpha virt. eigenvalues -- 0.52137 0.52634 0.52798 0.53244 0.54086 Alpha virt. eigenvalues -- 0.54268 0.54651 0.55179 0.55873 0.55972 Alpha virt. eigenvalues -- 0.56727 0.57339 0.57609 0.58358 0.58501 Alpha virt. eigenvalues -- 0.59054 0.59659 0.60096 0.60457 0.60765 Alpha virt. eigenvalues -- 0.61887 0.62468 0.62805 0.64075 0.64489 Alpha virt. eigenvalues -- 0.64800 0.64823 0.65037 0.65409 0.65978 Alpha virt. eigenvalues -- 0.68696 0.69205 0.69344 0.69722 0.70526 Alpha virt. eigenvalues -- 0.70853 0.70978 0.71874 0.73019 0.73775 Alpha virt. eigenvalues -- 0.74265 0.74760 0.75194 0.75635 0.76011 Alpha virt. eigenvalues -- 0.76446 0.76749 0.77301 0.77831 0.78840 Alpha virt. eigenvalues -- 0.79412 0.80142 0.80817 0.81522 0.82162 Alpha virt. eigenvalues -- 0.82572 0.82964 0.83383 0.83690 0.84352 Alpha virt. eigenvalues -- 0.84604 0.85321 0.86180 0.86383 0.86754 Alpha virt. eigenvalues -- 0.87039 0.88305 0.88807 0.89119 0.90735 Alpha virt. eigenvalues -- 0.91083 0.91406 0.92126 0.93429 0.94638 Alpha virt. eigenvalues -- 0.96334 0.96776 0.97914 0.98778 0.99843 Alpha virt. eigenvalues -- 1.00593 1.01763 1.03074 1.03916 1.05473 Alpha virt. eigenvalues -- 1.06453 1.08215 1.09304 1.09923 1.11815 Alpha virt. eigenvalues -- 1.12535 1.13944 1.14758 1.15768 1.16693 Alpha virt. eigenvalues -- 1.18131 1.18925 1.19610 1.20082 1.20994 Alpha virt. eigenvalues -- 1.21272 1.22543 1.22870 1.23713 1.25275 Alpha virt. eigenvalues -- 1.26368 1.26973 1.27625 1.27951 1.29620 Alpha virt. eigenvalues -- 1.29986 1.31492 1.32119 1.32699 1.32780 Alpha virt. eigenvalues -- 1.33258 1.33322 1.35037 1.35443 1.35860 Alpha virt. eigenvalues -- 1.36287 1.37335 1.39005 1.39514 1.39742 Alpha virt. eigenvalues -- 1.40784 1.42812 1.43744 1.44335 1.44937 Alpha virt. eigenvalues -- 1.46476 1.47007 1.47365 1.48721 1.49387 Alpha virt. eigenvalues -- 1.50179 1.51692 1.52885 1.53764 1.55355 Alpha virt. eigenvalues -- 1.56275 1.57935 1.60389 1.61043 1.62884 Alpha virt. eigenvalues -- 1.65656 1.66668 1.67767 1.67947 1.70573 Alpha virt. eigenvalues -- 1.71151 1.72077 1.73734 1.74254 1.74564 Alpha virt. eigenvalues -- 1.74884 1.76628 1.77205 1.77849 1.78723 Alpha virt. eigenvalues -- 1.79121 1.80630 1.81211 1.81979 1.82743 Alpha virt. eigenvalues -- 1.83458 1.84861 1.85189 1.85575 1.86387 Alpha virt. eigenvalues -- 1.87206 1.87539 1.88851 1.90012 1.90251 Alpha virt. eigenvalues -- 1.90796 1.90911 1.91916 1.92919 1.93369 Alpha virt. eigenvalues -- 1.94494 1.95853 1.96016 1.96226 1.96830 Alpha virt. eigenvalues -- 1.99034 1.99254 2.00434 2.00648 2.01247 Alpha virt. eigenvalues -- 2.02437 2.04182 2.04232 2.04578 2.06112 Alpha virt. eigenvalues -- 2.06901 2.06995 2.08434 2.09721 2.10293 Alpha virt. eigenvalues -- 2.11390 2.13180 2.13983 2.15137 2.15976 Alpha virt. eigenvalues -- 2.17573 2.19413 2.21685 2.22530 2.23095 Alpha virt. eigenvalues -- 2.24090 2.25173 2.25288 2.27172 2.27948 Alpha virt. eigenvalues -- 2.28505 2.29680 2.30651 2.31093 2.31826 Alpha virt. eigenvalues -- 2.32218 2.32883 2.35062 2.36438 2.37151 Alpha virt. eigenvalues -- 2.38151 2.38552 2.39710 2.39776 2.40053 Alpha virt. eigenvalues -- 2.40979 2.43979 2.44694 2.45554 2.46170 Alpha virt. eigenvalues -- 2.47368 2.48192 2.48376 2.48979 2.50762 Alpha virt. eigenvalues -- 2.51843 2.53330 2.53543 2.54235 2.54795 Alpha virt. eigenvalues -- 2.56178 2.57050 2.57433 2.60369 2.61333 Alpha virt. eigenvalues -- 2.61476 2.62775 2.63100 2.64295 2.64770 Alpha virt. eigenvalues -- 2.65046 2.65390 2.65768 2.67443 2.67854 Alpha virt. eigenvalues -- 2.69066 2.69317 2.71335 2.72290 2.73082 Alpha virt. eigenvalues -- 2.73804 2.76933 2.78652 2.80374 2.81274 Alpha virt. eigenvalues -- 2.82816 2.83544 2.85115 2.85523 2.86609 Alpha virt. eigenvalues -- 2.87713 2.90768 2.92351 2.93340 2.96062 Alpha virt. eigenvalues -- 2.97682 2.99232 3.01095 3.02629 3.07305 Alpha virt. eigenvalues -- 3.09865 3.10381 3.10685 3.12333 3.16905 Alpha virt. eigenvalues -- 3.18636 3.20854 3.21914 3.23689 3.26314 Alpha virt. eigenvalues -- 3.29576 3.30013 3.34707 3.37756 3.39372 Alpha virt. eigenvalues -- 3.44165 3.44574 3.45425 3.46932 3.48131 Alpha virt. eigenvalues -- 3.49073 3.53117 3.54199 3.56801 3.70279 Alpha virt. eigenvalues -- 3.84852 3.90030 4.00806 4.11637 4.13019 Alpha virt. eigenvalues -- 4.13589 4.17003 4.18322 4.19963 4.21800 Alpha virt. eigenvalues -- 4.23004 4.25691 4.26414 4.29341 4.32781 Alpha virt. eigenvalues -- 4.36354 4.39869 4.41855 4.46211 4.49510 Alpha virt. eigenvalues -- 4.50110 4.50821 4.55315 4.60934 4.70934 Alpha virt. eigenvalues -- 4.73600 4.78524 4.87290 4.99018 5.28877 Alpha virt. eigenvalues -- 5.60533 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.353594 -0.000000 -0.000003 0.018340 -0.003461 0.000000 2 F -0.000000 9.140200 0.000000 0.000000 0.000001 0.000000 3 F -0.000003 0.000000 9.166651 0.000010 0.000002 -0.000000 4 O 0.018340 0.000000 0.000010 8.257934 0.282645 -0.000060 5 H -0.003461 0.000001 0.000002 0.282645 0.387281 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000060 0.000004 6.767333 7 N -0.000000 0.000000 -0.000072 0.000114 -0.000000 -0.065332 8 N -0.000039 -0.000000 -0.000409 -0.000347 -0.000216 -0.083008 9 N -0.069031 -0.000000 -0.000005 0.000220 -0.000007 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000005 0.000012 0.000001 0.000002 0.440465 12 C 0.000008 -0.000000 -0.000010 0.002957 -0.000259 0.503979 13 C -0.000344 0.000000 -0.001046 -0.068570 0.008396 0.005597 14 C -0.001208 -0.000022 -0.002184 0.180860 -0.018448 -0.000041 15 C 0.000639 0.003771 -0.055766 -0.036274 -0.004665 -0.000070 16 C 0.000010 -0.035323 0.002306 -0.002347 0.001961 -0.000377 17 C -0.000004 0.250454 0.000036 0.000945 -0.000001 -0.000043 18 C 0.000000 -0.038779 0.002155 -0.000006 -0.000026 -0.000001 19 C -0.000001 0.003932 -0.036804 -0.000101 0.000025 0.000005 20 C -0.000043 0.000079 0.233312 0.002130 0.000271 0.000023 21 C -0.073710 0.000000 -0.000963 -0.050899 -0.004341 -0.000001 22 C 0.241340 0.000000 0.000762 -0.007192 0.001353 0.000000 23 C 0.288109 0.000000 0.000000 0.000570 -0.000131 0.000000 24 C -0.077455 0.000000 -0.000000 0.000023 -0.000000 -0.000000 25 C 0.001433 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000140 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000002 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000014 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000121 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.040758 33 H 0.000029 0.000000 0.000000 0.002726 -0.000098 -0.028418 34 H -0.000008 -0.000942 -0.000016 0.008999 -0.001528 0.000070 35 H -0.000000 -0.000218 -0.000010 -0.000000 0.000000 0.000000 36 H 0.004187 -0.000000 0.014071 0.002628 0.000018 -0.000000 37 H -0.029118 0.000000 -0.000000 -0.000000 0.000000 0.000000 38 H 0.000007 0.000000 0.000000 -0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 41 H 0.000070 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000006 -0.000000 0.008920 0.002699 -0.000195 -0.000170 43 H 0.000707 -0.000000 0.000125 -0.001784 -0.000206 0.000073 7 8 9 10 11 12 1 S -0.000000 -0.000039 -0.069031 -0.000000 -0.000000 0.000008 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000005 -0.000000 3 F -0.000072 -0.000409 -0.000005 0.000000 0.000012 -0.000010 4 O 0.000114 -0.000347 0.000220 0.000000 0.000001 0.002957 5 H -0.000000 -0.000216 -0.000007 0.000000 0.000002 -0.000259 6 N -0.065332 -0.083008 -0.000000 0.000000 0.440465 0.503979 7 N 6.830351 0.259134 -0.000000 0.000000 0.454314 -0.102304 8 N 0.259134 6.785110 0.000000 0.000000 -0.116958 0.359957 9 N -0.000000 0.000000 6.968064 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.719168 0.000000 0.000000 11 C 0.454314 -0.116958 0.000000 0.000000 4.733883 -0.129112 12 C -0.102304 0.359957 -0.000000 0.000000 -0.129112 4.740885 13 C -0.048363 0.226848 -0.000013 -0.000000 0.009523 -0.038590 14 C -0.002321 -0.044483 0.002281 -0.000000 -0.000024 -0.002148 15 C 0.000276 -0.011506 -0.000061 -0.000000 0.000234 0.000115 16 C -0.001227 0.003937 0.000000 0.000000 0.000054 0.001967 17 C 0.000237 -0.000206 -0.000000 0.000000 0.000451 -0.000032 18 C -0.000164 0.000067 0.000000 0.000000 0.000059 0.000001 19 C 0.000112 -0.000333 -0.000000 0.000000 0.000016 -0.000031 20 C 0.002702 -0.001439 -0.000010 0.000000 -0.000067 0.000010 21 C -0.000122 0.004546 -0.052198 0.000000 -0.000005 0.000250 22 C -0.000001 0.000004 0.371391 0.000000 -0.000000 -0.000002 23 C -0.000000 -0.000000 -0.116185 -0.000000 0.000000 -0.000000 24 C -0.000000 -0.000000 0.454062 -0.000000 -0.000000 0.000000 25 C -0.000000 0.000000 -0.062107 0.000009 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.004492 -0.000089 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000121 0.000208 -0.000000 0.000000 28 C -0.000000 -0.000000 0.000000 -0.087512 -0.000000 0.000000 29 C -0.000000 0.000000 0.000570 0.000306 0.000000 -0.000000 30 C -0.000000 0.000000 -0.008685 -0.000087 0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.860928 0.000000 0.000000 32 H -0.047853 0.005145 -0.000000 0.000000 0.404917 0.006359 33 H 0.002688 -0.043110 -0.000000 0.000000 0.006287 0.390855 34 H -0.000059 0.000114 0.000000 0.000000 -0.000030 0.000650 35 H -0.000002 -0.000000 -0.000000 0.000000 0.000002 -0.000000 36 H -0.000006 -0.000006 0.000516 0.000000 -0.000000 -0.000005 37 H 0.000000 -0.000000 0.003678 0.000000 0.000000 -0.000000 38 H -0.000000 0.000000 -0.000016 -0.000000 -0.000000 0.000000 39 H 0.000000 -0.000000 0.000001 0.000734 0.000000 -0.000000 40 H 0.000000 -0.000000 -0.000004 0.000692 -0.000000 0.000000 41 H -0.000000 0.000000 0.013700 -0.000000 0.000000 0.000000 42 H 0.003525 -0.030500 0.000002 0.000000 -0.000168 0.003507 43 H 0.002675 -0.036843 -0.000021 0.000000 -0.000266 -0.001222 13 14 15 16 17 18 1 S -0.000344 -0.001208 0.000639 0.000010 -0.000004 0.000000 2 F 0.000000 -0.000022 0.003771 -0.035323 0.250454 -0.038779 3 F -0.001046 -0.002184 -0.055766 0.002306 0.000036 0.002155 4 O -0.068570 0.180860 -0.036274 -0.002347 0.000945 -0.000006 5 H 0.008396 -0.018448 -0.004665 0.001961 -0.000001 -0.000026 6 N 0.005597 -0.000041 -0.000070 -0.000377 -0.000043 -0.000001 7 N -0.048363 -0.002321 0.000276 -0.001227 0.000237 -0.000164 8 N 0.226848 -0.044483 -0.011506 0.003937 -0.000206 0.000067 9 N -0.000013 0.002281 -0.000061 0.000000 -0.000000 0.000000 10 N -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 11 C 0.009523 -0.000024 0.000234 0.000054 0.000451 0.000059 12 C -0.038590 -0.002148 0.000115 0.001967 -0.000032 0.000001 13 C 5.034106 0.334574 -0.077213 -0.007235 0.000023 -0.000063 14 C 0.334574 4.894021 0.259608 -0.041073 0.003072 -0.000226 15 C -0.077213 0.259608 5.237172 0.436302 -0.033544 -0.015202 16 C -0.007235 -0.041073 0.436302 5.194889 0.499482 -0.084344 17 C 0.000023 0.003072 -0.033544 0.499482 4.471411 0.496090 18 C -0.000063 -0.000226 -0.015202 -0.084344 0.496090 5.089654 19 C 0.000992 0.006809 -0.064495 -0.052257 -0.030059 0.473998 20 C 0.000259 -0.044026 0.490031 -0.043466 -0.020077 -0.058184 21 C -0.071551 0.377777 -0.064415 0.002399 0.000084 -0.000100 22 C -0.001503 -0.032555 0.001775 0.000065 -0.000000 -0.000001 23 C -0.000003 0.000033 0.000005 -0.000000 -0.000000 -0.000000 24 C 0.000004 -0.000141 0.000002 -0.000000 0.000000 -0.000000 25 C 0.000000 0.000002 -0.000000 -0.000000 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 28 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 29 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 30 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 32 H -0.000125 0.000001 -0.000007 -0.000001 0.000004 0.000011 33 H 0.002421 -0.000169 0.000077 0.000014 -0.000002 0.000000 34 H -0.000663 -0.007293 -0.041491 0.362770 -0.019113 0.004964 35 H 0.000001 0.000011 0.000630 0.003807 -0.040985 0.366563 36 H -0.000487 -0.025366 -0.006979 -0.000193 0.000002 -0.000011 37 H -0.000000 -0.000001 -0.000000 0.000000 0.000000 -0.000000 38 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 39 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 40 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 41 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 42 H 0.383836 -0.032207 -0.005374 0.000095 0.000012 -0.000008 43 H 0.388294 -0.041003 0.005521 0.000032 -0.000001 -0.000000 19 20 21 22 23 24 1 S -0.000001 -0.000043 -0.073710 0.241340 0.288109 -0.077455 2 F 0.003932 0.000079 0.000000 0.000000 0.000000 0.000000 3 F -0.036804 0.233312 -0.000963 0.000762 0.000000 -0.000000 4 O -0.000101 0.002130 -0.050899 -0.007192 0.000570 0.000023 5 H 0.000025 0.000271 -0.004341 0.001353 -0.000131 -0.000000 6 N 0.000005 0.000023 -0.000001 0.000000 0.000000 -0.000000 7 N 0.000112 0.002702 -0.000122 -0.000001 -0.000000 -0.000000 8 N -0.000333 -0.001439 0.004546 0.000004 -0.000000 -0.000000 9 N -0.000000 -0.000010 -0.052198 0.371391 -0.116185 0.454062 10 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000016 -0.000067 -0.000005 -0.000000 0.000000 -0.000000 12 C -0.000031 0.000010 0.000250 -0.000002 -0.000000 0.000000 13 C 0.000992 0.000259 -0.071551 -0.001503 -0.000003 0.000004 14 C 0.006809 -0.044026 0.377777 -0.032555 0.000033 -0.000141 15 C -0.064495 0.490031 -0.064415 0.001775 0.000005 0.000002 16 C -0.052257 -0.043466 0.002399 0.000065 -0.000000 -0.000000 17 C -0.030059 -0.020077 0.000084 -0.000000 -0.000000 0.000000 18 C 0.473998 -0.058184 -0.000100 -0.000001 -0.000000 -0.000000 19 C 5.303725 0.547825 0.001000 -0.000004 0.000000 0.000000 20 C 0.547825 4.514437 -0.003137 0.000157 -0.000000 0.000000 21 C 0.001000 -0.003137 5.237327 0.475181 0.004486 0.003837 22 C -0.000004 0.000157 0.475181 5.011636 -0.051038 -0.070733 23 C 0.000000 -0.000000 0.004486 -0.051038 5.527266 0.444820 24 C 0.000000 0.000000 0.003837 -0.070733 0.444820 4.650109 25 C 0.000000 0.000000 -0.000200 0.010046 -0.066226 0.376279 26 C -0.000000 0.000000 0.000004 -0.000069 -0.016377 -0.043188 27 C -0.000000 -0.000000 -0.000000 0.000003 0.000122 0.005910 28 C 0.000000 0.000000 -0.000000 0.000000 -0.000001 0.000214 29 C 0.000000 -0.000000 -0.000000 -0.000011 -0.000215 0.006226 30 C -0.000000 -0.000000 -0.000013 0.000023 0.010388 -0.044042 31 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000007 32 H 0.000002 0.000001 -0.000000 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000004 0.000026 -0.000000 0.000000 0.000000 34 H 0.000226 0.002583 0.000410 -0.000012 -0.000000 -0.000000 35 H -0.027107 0.001766 0.000001 -0.000000 0.000000 0.000000 36 H 0.000149 -0.000184 0.360046 -0.030438 0.000054 0.000316 37 H 0.000000 0.000000 -0.000079 0.002910 0.361548 -0.008815 38 H -0.000000 0.000000 0.000000 -0.000002 0.003748 -0.008659 39 H -0.000000 -0.000000 0.000000 -0.000000 0.000003 -0.000145 40 H -0.000000 -0.000000 -0.000000 -0.000000 0.000002 -0.000131 41 H -0.000000 -0.000000 -0.000020 -0.000281 0.000508 -0.009041 42 H 0.000066 0.000374 -0.001180 0.000254 0.000000 0.000000 43 H -0.000001 0.000024 -0.002466 0.001126 -0.000004 -0.000002 25 26 27 28 29 30 1 S 0.001433 0.000140 0.000002 -0.000001 0.000014 0.000121 2 F 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 5 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 6 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 7 N -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 8 N 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 9 N -0.062107 0.004492 -0.000121 0.000000 0.000570 -0.008685 10 N 0.000009 -0.000089 0.000208 -0.087512 0.000306 -0.000087 11 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 12 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 13 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 C 0.000002 -0.000000 0.000000 0.000000 0.000000 -0.000000 15 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 16 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 17 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 18 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 19 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 21 C -0.000200 0.000004 -0.000000 -0.000000 -0.000000 -0.000013 22 C 0.010046 -0.000069 0.000003 0.000000 -0.000011 0.000023 23 C -0.066226 -0.016377 0.000122 -0.000001 -0.000215 0.010388 24 C 0.376279 -0.043188 0.005910 0.000214 0.006226 -0.044042 25 C 4.791070 0.538948 -0.033290 -0.017260 -0.037894 0.505952 26 C 0.538948 4.956518 0.512742 -0.044882 -0.044165 -0.062557 27 C -0.033290 0.512742 4.884022 0.532685 -0.033892 -0.043879 28 C -0.017260 -0.044882 0.532685 4.860326 0.527654 -0.043155 29 C -0.037894 -0.044165 -0.033892 0.527654 4.909857 0.493257 30 C 0.505952 -0.062557 -0.043879 -0.043155 0.493257 4.978911 31 C 0.000642 0.004798 -0.040064 0.267084 -0.040064 0.004284 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000010 0.000000 -0.000000 0.000000 0.000000 -0.000005 37 H -0.003487 0.001600 0.000077 -0.000000 0.000001 -0.000187 38 H -0.036005 0.369091 -0.027821 0.002449 0.000550 0.003989 39 H 0.001462 -0.026105 0.374925 -0.034734 0.003332 0.000511 40 H 0.001516 0.000473 0.003410 -0.035760 0.375551 -0.025491 41 H -0.034538 0.003634 0.000488 0.002367 -0.030622 0.374866 42 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 0.000029 -0.000008 -0.000000 0.004187 2 F 0.000000 -0.000000 0.000000 -0.000942 -0.000218 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000016 -0.000010 0.014071 4 O 0.000000 0.000000 0.002726 0.008999 -0.000000 0.002628 5 H 0.000000 0.000000 -0.000098 -0.001528 0.000000 0.000018 6 N 0.000000 -0.040758 -0.028418 0.000070 0.000000 -0.000000 7 N 0.000000 -0.047853 0.002688 -0.000059 -0.000002 -0.000006 8 N 0.000000 0.005145 -0.043110 0.000114 -0.000000 -0.000006 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000516 10 N 0.860928 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.404917 0.006287 -0.000030 0.000002 -0.000000 12 C 0.000000 0.006359 0.390855 0.000650 -0.000000 -0.000005 13 C 0.000000 -0.000125 0.002421 -0.000663 0.000001 -0.000487 14 C 0.000000 0.000001 -0.000169 -0.007293 0.000011 -0.025366 15 C -0.000000 -0.000007 0.000077 -0.041491 0.000630 -0.006979 16 C 0.000000 -0.000001 0.000014 0.362770 0.003807 -0.000193 17 C 0.000000 0.000004 -0.000002 -0.019113 -0.040985 0.000002 18 C 0.000000 0.000011 0.000000 0.004964 0.366563 -0.000011 19 C -0.000000 0.000002 0.000000 0.000226 -0.027107 0.000149 20 C 0.000000 0.000001 -0.000004 0.002583 0.001766 -0.000184 21 C -0.000000 -0.000000 0.000026 0.000410 0.000001 0.360046 22 C -0.000000 -0.000000 -0.000000 -0.000012 -0.000000 -0.030438 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000054 24 C -0.000007 0.000000 0.000000 -0.000000 0.000000 0.000316 25 C 0.000642 0.000000 -0.000000 -0.000000 0.000000 -0.000010 26 C 0.004798 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.040064 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.267084 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.040064 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004284 -0.000000 0.000000 0.000000 -0.000000 -0.000005 31 C 4.681936 0.000000 -0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.506386 -0.000098 0.000000 0.000000 0.000000 33 H -0.000000 -0.000098 0.481796 0.000043 0.000000 -0.000001 34 H -0.000000 0.000000 0.000043 0.536643 -0.000137 -0.000024 35 H 0.000000 0.000000 0.000000 -0.000137 0.522800 0.000000 36 H 0.000000 0.000000 -0.000001 -0.000024 0.000000 0.479146 37 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000001 38 H -0.000180 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.003444 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.003688 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000145 -0.000000 -0.000000 0.000000 -0.000000 0.000064 42 H 0.000000 -0.000021 -0.000109 -0.000005 -0.000000 0.000042 43 H 0.000000 0.000006 0.000570 -0.000011 -0.000000 0.000102 37 38 39 40 41 42 1 S -0.029118 0.000007 -0.000000 -0.000000 0.000070 -0.000006 2 F 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 -0.000000 0.000000 0.000000 0.008920 4 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.002699 5 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000195 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000170 7 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.003525 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.030500 9 N 0.003678 -0.000016 0.000001 -0.000004 0.013700 0.000002 10 N 0.000000 -0.000000 0.000734 0.000692 -0.000000 0.000000 11 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000168 12 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.003507 13 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.383836 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.032207 15 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.005374 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000095 17 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000012 18 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000008 19 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000066 20 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000374 21 C -0.000079 0.000000 0.000000 -0.000000 -0.000020 -0.001180 22 C 0.002910 -0.000002 -0.000000 -0.000000 -0.000281 0.000254 23 C 0.361548 0.003748 0.000003 0.000002 0.000508 0.000000 24 C -0.008815 -0.008659 -0.000145 -0.000131 -0.009041 0.000000 25 C -0.003487 -0.036005 0.001462 0.001516 -0.034538 0.000000 26 C 0.001600 0.369091 -0.026105 0.000473 0.003634 0.000000 27 C 0.000077 -0.027821 0.374925 0.003410 0.000488 -0.000000 28 C -0.000000 0.002449 -0.034734 -0.035760 0.002367 0.000000 29 C 0.000001 0.000550 0.003332 0.375551 -0.030622 0.000000 30 C -0.000187 0.003989 0.000511 -0.025491 0.374866 0.000000 31 C 0.000000 -0.000180 -0.003444 -0.003688 -0.000145 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000021 33 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000109 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000005 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000064 0.000042 37 H 0.465372 0.000744 0.000000 0.000000 -0.000006 0.000000 38 H 0.000744 0.553041 -0.003933 0.000017 -0.000148 0.000000 39 H 0.000000 -0.003933 0.507382 -0.000141 0.000016 0.000000 40 H 0.000000 0.000017 -0.000141 0.505295 -0.003430 0.000000 41 H -0.000006 -0.000148 0.000016 -0.003430 0.503842 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.493088 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.019132 43 1 S 0.000707 2 F -0.000000 3 F 0.000125 4 O -0.001784 5 H -0.000206 6 N 0.000073 7 N 0.002675 8 N -0.036843 9 N -0.000021 10 N 0.000000 11 C -0.000266 12 C -0.001222 13 C 0.388294 14 C -0.041003 15 C 0.005521 16 C 0.000032 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000024 21 C -0.002466 22 C 0.001126 23 C -0.000004 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C 0.000000 32 H 0.000006 33 H 0.000570 34 H -0.000011 35 H -0.000000 36 H 0.000102 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.019132 43 H 0.530515 Mulliken charges: 1 1 S 0.345684 2 F -0.323150 3 F -0.331074 4 O -0.596221 5 H 0.351624 6 N -0.499269 7 N -0.288301 8 N -0.275458 9 N -0.510513 10 N -0.494356 11 C 0.196417 12 C 0.262215 13 C -0.079105 14 C 0.235892 15 C -0.019098 16 C -0.242247 17 C 0.421762 18 C -0.236447 19 C -0.127690 20 C 0.374653 21 C -0.141975 22 C 0.075817 23 C -0.391479 24 C 0.320557 25 C 0.063659 26 C -0.155008 27 C -0.135526 28 C 0.070525 29 C -0.130455 30 C -0.144201 31 C 0.267918 32 H 0.166032 33 H 0.184475 34 H 0.153859 35 H 0.172876 36 H 0.202372 37 H 0.205763 38 H 0.143128 39 H 0.180137 40 H 0.181688 41 H 0.178677 42 H 0.192653 43 H 0.173191 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.345684 2 F -0.323150 3 F -0.331074 4 O -0.244597 6 N -0.499269 7 N -0.288301 8 N -0.275458 9 N -0.510513 10 N -0.494356 11 C 0.362448 12 C 0.446690 13 C 0.286740 14 C 0.235892 15 C -0.019098 16 C -0.088388 17 C 0.421762 18 C -0.063571 19 C -0.127690 20 C 0.374653 21 C 0.060397 22 C 0.075817 23 C -0.185716 24 C 0.320557 25 C 0.063659 26 C -0.011880 27 C 0.044611 28 C 0.070525 29 C 0.051233 30 C 0.034476 31 C 0.267918 Electronic spatial extent (au): = 102087.6645 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2118 Y= -5.8451 Z= 2.2272 Tot= 6.2587 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.3985 YY= -260.4337 ZZ= -223.4221 XY= -8.9561 XZ= 26.3825 YZ= -46.2455 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 39.6863 YY= -38.3489 ZZ= -1.3374 XY= -8.9561 XZ= 26.3825 YZ= -46.2455 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1147.7150 YYY= -4967.2535 ZZZ= -5493.3455 XYY= -502.9781 XXY= -1392.0749 XXZ= -1175.3989 XZZ= -57.3682 YZZ= -2442.6695 YYZ= -1967.7461 XYZ= 128.0547 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7359.7292 YYYY= -73075.0246 ZZZZ= -113307.5317 XXXY= -8385.3353 XXXZ= -5640.8600 YYYX= -9785.9995 YYYZ= -36179.4705 ZZZX= -2309.7802 ZZZY= -52330.9354 XXYY= -12240.4376 XXZZ= -12665.9454 YYZZ= -35640.0969 XXYZ= -9114.3971 YYXZ= -1369.3065 ZZXY= -828.4690 N-N= 2.810349274074D+03 E-N=-9.728704369815D+03 KE= 1.743344236376D+03 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000577230 0.000834466 0.001516788 2 9 -0.000500482 -0.000929454 -0.000991102 3 9 0.000880468 0.000784188 0.000912968 4 8 -0.004278531 0.000632626 -0.000117526 5 1 0.004345069 0.000176629 -0.000131633 6 7 0.000070355 0.000667499 -0.000896233 7 7 0.000147787 -0.001080926 0.000175295 8 7 -0.000289239 -0.000518743 -0.001123607 9 7 -0.000074794 0.000379636 0.000343104 10 7 -0.000047901 0.000073003 0.000176483 11 6 0.000558996 0.001651435 -0.003116356 12 6 -0.000528281 -0.001663432 0.003285513 13 6 0.001392384 0.000528355 0.002240687 14 6 -0.000388390 -0.002119665 -0.000137246 15 6 0.000356303 0.000304671 0.000569076 16 6 0.000343984 -0.001856727 -0.000591036 17 6 0.000479292 0.001314065 0.001277838 18 6 -0.001232196 -0.000798261 -0.001238504 19 6 0.000840065 0.003406447 0.000629046 20 6 -0.001748817 -0.002588523 -0.001815588 21 6 0.000068334 0.001499137 0.000578954 22 6 0.000175779 -0.001102010 -0.000703127 23 6 0.000412055 -0.002210199 -0.000397649 24 6 -0.000050706 0.000949804 -0.000300089 25 6 -0.000145590 0.000212700 0.000368838 26 6 0.000324188 -0.002098416 -0.000266612 27 6 -0.000213780 -0.001236175 0.001646558 28 6 0.000157314 -0.000270990 -0.000579952 29 6 -0.000330837 0.002272742 0.000292328 30 6 0.000112569 0.000935511 -0.001009493 31 6 0.000124379 -0.000146209 -0.000494101 32 1 -0.000184088 -0.000585643 0.001232894 33 1 0.000146921 0.001626273 -0.000479439 34 1 -0.000190197 0.001408585 0.000475909 35 1 0.000768377 -0.000674316 0.000897500 36 1 0.000205114 -0.001167085 -0.000222648 37 1 0.000166549 0.001206184 -0.001011010 38 1 -0.000274073 0.001662757 0.000316787 39 1 0.000190730 0.000884945 -0.001366752 40 1 0.000264413 -0.001519438 -0.000403024 41 1 -0.000219721 -0.000744533 0.001356625 42 1 -0.000450875 -0.001198367 0.000002416 43 1 -0.000805699 0.001097455 -0.000902880 ------------------------------------------------------------------- Cartesian Forces: Max 0.004345069 RMS 0.001184654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004315860 RMS 0.000613258 Search for a local minimum. Step number 1 out of a maximum of 236 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 0.01091 0.01165 0.01220 Eigenvalues --- 0.01395 0.01395 0.01446 0.01567 0.01717 Eigenvalues --- 0.01753 0.01753 0.01799 0.01829 0.01927 Eigenvalues --- 0.02010 0.02044 0.02050 0.02122 0.02131 Eigenvalues --- 0.02152 0.02168 0.02169 0.02172 0.02173 Eigenvalues --- 0.02194 0.02204 0.02209 0.02213 0.02261 Eigenvalues --- 0.02283 0.02312 0.02315 0.02418 0.02453 Eigenvalues --- 0.02472 0.02512 0.04382 0.05509 0.05676 Eigenvalues --- 0.07106 0.07398 0.09344 0.12751 0.15949 Eigenvalues --- 0.15982 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17054 0.17568 0.22000 0.22000 0.22042 Eigenvalues --- 0.22964 0.23128 0.23309 0.23479 0.23649 Eigenvalues --- 0.23909 0.24000 0.24700 0.24784 0.24960 Eigenvalues --- 0.24964 0.24970 0.24973 0.24992 0.24999 Eigenvalues --- 0.25000 0.25000 0.26447 0.26595 0.27750 Eigenvalues --- 0.34099 0.34708 0.34810 0.34907 0.35010 Eigenvalues --- 0.35101 0.35132 0.35149 0.35187 0.35213 Eigenvalues --- 0.35357 0.35541 0.35609 0.35646 0.36261 Eigenvalues --- 0.39613 0.41429 0.41657 0.42096 0.42254 Eigenvalues --- 0.42624 0.44111 0.44218 0.45110 0.45141 Eigenvalues --- 0.46121 0.46160 0.46670 0.46851 0.48296 Eigenvalues --- 0.48539 0.49884 0.50257 0.51262 0.52777 Eigenvalues --- 0.53148 0.53150 0.53658 0.55246 0.56432 Eigenvalues --- 0.57698 0.61393 1.22432 RFO step: Lambda=-2.86992813D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02163122 RMS(Int)= 0.00012880 Iteration 2 RMS(Cart)= 0.00024234 RMS(Int)= 0.00000292 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38953 -0.00064 0.00000 -0.00245 -0.00245 3.38708 R2 3.21401 -0.00155 0.00000 -0.00440 -0.00440 3.20961 R3 2.53881 0.00142 0.00000 0.00252 0.00252 2.54133 R4 2.57162 0.00149 0.00000 0.00282 0.00282 2.57445 R5 1.83514 -0.00432 0.00000 -0.00812 -0.00812 1.82702 R6 2.68801 -0.00079 0.00000 -0.00188 -0.00188 2.68613 R7 2.57122 0.00029 0.00000 0.00078 0.00078 2.57201 R8 2.49092 0.00203 0.00000 0.00334 0.00334 2.49426 R9 2.57491 0.00032 0.00000 0.00040 0.00040 2.57531 R10 2.50203 0.00032 0.00000 0.00056 0.00056 2.50259 R11 2.55822 -0.00116 0.00000 -0.00229 -0.00229 2.55593 R12 2.72082 0.00084 0.00000 0.00212 0.00212 2.72294 R13 2.53329 0.00037 0.00000 0.00069 0.00069 2.53397 R14 2.54507 -0.00024 0.00000 -0.00039 -0.00039 2.54468 R15 2.20801 0.00020 0.00000 0.00016 0.00016 2.20817 R16 2.04697 -0.00138 0.00000 -0.00386 -0.00386 2.04311 R17 2.04639 -0.00166 0.00000 -0.00465 -0.00465 2.04174 R18 2.92688 0.00003 0.00000 0.00012 0.00012 2.92700 R19 2.06152 -0.00126 0.00000 -0.00362 -0.00362 2.05790 R20 2.07163 -0.00163 0.00000 -0.00477 -0.00477 2.06686 R21 2.95316 0.00010 0.00000 0.00038 0.00038 2.95354 R22 2.78811 -0.00008 0.00000 -0.00021 -0.00021 2.78789 R23 2.63833 -0.00039 0.00000 -0.00094 -0.00094 2.63738 R24 2.63674 -0.00002 0.00000 -0.00005 -0.00005 2.63669 R25 2.62482 -0.00006 0.00000 -0.00022 -0.00022 2.62460 R26 2.05098 -0.00141 0.00000 -0.00399 -0.00399 2.04700 R27 2.64303 0.00018 0.00000 0.00041 0.00041 2.64343 R28 2.58854 0.00141 0.00000 0.00286 0.00286 2.59140 R29 2.05984 -0.00136 0.00000 -0.00389 -0.00389 2.05595 R30 2.57893 0.00056 0.00000 0.00115 0.00115 2.58008 R31 2.61369 -0.00046 0.00000 -0.00095 -0.00095 2.61274 R32 2.05330 -0.00119 0.00000 -0.00339 -0.00339 2.04991 R33 2.63832 0.00078 0.00000 0.00168 0.00168 2.64000 R34 2.04806 -0.00158 0.00000 -0.00443 -0.00443 2.04363 R35 2.76975 0.00005 0.00000 0.00014 0.00014 2.76989 R36 2.65009 0.00015 0.00000 0.00034 0.00034 2.65043 R37 2.65117 0.00030 0.00000 0.00066 0.00066 2.65183 R38 2.61643 -0.00029 0.00000 -0.00059 -0.00059 2.61584 R39 2.05659 -0.00171 0.00000 -0.00488 -0.00488 2.05171 R40 2.65179 0.00017 0.00000 0.00037 0.00037 2.65216 R41 2.05433 -0.00163 0.00000 -0.00462 -0.00462 2.04971 R42 2.65217 0.00011 0.00000 0.00025 0.00025 2.65242 R43 2.69363 -0.00033 0.00000 -0.00080 -0.00080 2.69283 R44 2.61608 -0.00039 0.00000 -0.00082 -0.00082 2.61526 R45 2.05461 -0.00159 0.00000 -0.00451 -0.00451 2.05010 R46 2.05373 -0.00154 0.00000 -0.00436 -0.00436 2.04937 A1 1.54605 0.00030 0.00000 0.00089 0.00089 1.54694 A2 1.87845 0.00098 0.00000 0.00608 0.00608 1.88454 A3 1.78035 0.00059 0.00000 0.00346 0.00346 1.78381 A4 1.77152 0.00108 0.00000 0.00395 0.00395 1.77547 A5 1.91379 0.00003 0.00000 -0.00030 -0.00030 1.91349 A6 2.09627 0.00076 0.00000 0.00355 0.00354 2.09981 A7 2.26261 -0.00078 0.00000 -0.00266 -0.00267 2.25995 A8 1.95764 -0.00048 0.00000 -0.00164 -0.00164 1.95600 A9 2.02695 -0.00130 0.00000 -0.00530 -0.00530 2.02165 A10 2.14359 0.00072 0.00000 0.00310 0.00310 2.14669 A11 2.11260 0.00058 0.00000 0.00221 0.00220 2.11480 A12 1.93195 -0.00039 0.00000 -0.00177 -0.00177 1.93018 A13 2.21437 0.00058 0.00000 0.00325 0.00325 2.21762 A14 2.13686 -0.00018 0.00000 -0.00148 -0.00148 2.13538 A15 1.95107 -0.00040 0.00000 -0.00168 -0.00168 1.94939 A16 1.87751 0.00034 0.00000 0.00351 0.00351 1.88102 A17 1.91409 0.00011 0.00000 -0.00010 -0.00010 1.91399 A18 1.92528 0.00001 0.00000 0.00017 0.00017 1.92544 A19 1.88291 0.00004 0.00000 -0.00111 -0.00111 1.88181 A20 1.91303 -0.00010 0.00000 -0.00081 -0.00081 1.91222 A21 1.81719 -0.00003 0.00000 0.00062 0.00063 1.81782 A22 1.93543 -0.00001 0.00000 0.00198 0.00198 1.93742 A23 1.95086 0.00046 0.00000 0.00475 0.00475 1.95561 A24 1.89793 0.00019 0.00000 -0.00078 -0.00079 1.89714 A25 1.94987 -0.00048 0.00000 -0.00468 -0.00468 1.94518 A26 1.91063 -0.00014 0.00000 -0.00189 -0.00191 1.90872 A27 2.09077 -0.00004 0.00000 0.00001 0.00001 2.09078 A28 2.10990 0.00015 0.00000 0.00078 0.00077 2.11068 A29 2.07533 -0.00011 0.00000 -0.00069 -0.00068 2.07464 A30 2.08697 -0.00036 0.00000 -0.00199 -0.00200 2.08496 A31 2.12180 -0.00011 0.00000 -0.00052 -0.00054 2.12126 A32 2.07158 0.00048 0.00000 0.00317 0.00315 2.07473 A33 2.07308 -0.00049 0.00000 -0.00178 -0.00178 2.07130 A34 2.08829 0.00001 0.00000 0.00020 0.00019 2.08848 A35 2.12067 0.00048 0.00000 0.00178 0.00178 2.12246 A36 2.03930 0.00057 0.00000 0.00282 0.00282 2.04212 A37 2.08332 -0.00033 0.00000 -0.00162 -0.00163 2.08169 A38 2.15922 -0.00023 0.00000 -0.00099 -0.00100 2.15822 A39 2.15486 -0.00208 0.00000 -0.00788 -0.00788 2.14698 A40 2.07313 -0.00069 0.00000 -0.00282 -0.00282 2.07031 A41 2.12134 -0.00081 0.00000 -0.00330 -0.00331 2.11803 A42 2.08675 0.00150 0.00000 0.00603 0.00604 2.09279 A43 2.23435 0.00017 0.00000 0.00074 0.00074 2.23509 A44 2.04667 -0.00022 0.00000 -0.00122 -0.00122 2.04545 A45 2.00205 0.00005 0.00000 0.00043 0.00043 2.00248 A46 1.96447 0.00016 0.00000 0.00063 0.00063 1.96510 A47 2.18343 0.00024 0.00000 0.00089 0.00089 2.18432 A48 2.13406 -0.00040 0.00000 -0.00167 -0.00167 2.13238 A49 1.95067 -0.00002 0.00000 -0.00022 -0.00022 1.95044 A50 2.10044 -0.00012 0.00000 -0.00074 -0.00074 2.09969 A51 2.23205 0.00014 0.00000 0.00093 0.00093 2.23298 A52 2.00580 0.00004 0.00000 0.00027 0.00026 2.00606 A53 2.09083 0.00046 0.00000 0.00181 0.00181 2.09264 A54 2.18653 -0.00050 0.00000 -0.00206 -0.00206 2.18447 A55 2.12509 -0.00066 0.00000 -0.00269 -0.00269 2.12240 A56 2.08500 0.00030 0.00000 0.00115 0.00115 2.08614 A57 2.07309 0.00037 0.00000 0.00154 0.00154 2.07464 A58 2.11007 -0.00024 0.00000 -0.00096 -0.00096 2.10910 A59 2.09953 0.00022 0.00000 0.00109 0.00109 2.10062 A60 2.07359 0.00002 0.00000 -0.00013 -0.00013 2.07345 A61 2.09340 -0.00029 0.00000 -0.00120 -0.00120 2.09220 A62 2.10315 -0.00006 0.00000 -0.00068 -0.00068 2.10247 A63 2.08663 0.00035 0.00000 0.00188 0.00188 2.08851 A64 2.08653 0.00066 0.00000 0.00272 0.00272 2.08925 A65 2.09630 -0.00027 0.00000 -0.00113 -0.00113 2.09516 A66 2.10036 -0.00039 0.00000 -0.00158 -0.00159 2.09877 A67 2.09547 -0.00046 0.00000 -0.00199 -0.00199 2.09348 A68 2.08555 0.00040 0.00000 0.00206 0.00206 2.08761 A69 2.10216 0.00006 0.00000 -0.00007 -0.00007 2.10209 A70 2.10781 -0.00004 0.00000 -0.00011 -0.00011 2.10770 A71 2.07015 0.00032 0.00000 0.00191 0.00191 2.07207 A72 2.10522 -0.00028 0.00000 -0.00180 -0.00180 2.10342 A73 3.13989 0.00001 0.00000 0.00069 0.00069 3.14058 A74 3.14150 0.00001 0.00000 0.00030 0.00030 3.14180 D1 -0.01264 -0.00008 0.00000 -0.00538 -0.00538 -0.01802 D2 3.07643 -0.00014 0.00000 -0.00864 -0.00865 3.06778 D3 0.00398 0.00007 0.00000 0.00542 0.00542 0.00940 D4 3.13707 0.00004 0.00000 0.00243 0.00243 3.13950 D5 -2.98737 -0.00018 0.00000 -0.00047 -0.00046 -2.98783 D6 -0.94907 0.00003 0.00000 -0.00009 -0.00009 -0.94916 D7 1.18823 0.00017 0.00000 0.00225 0.00225 1.19049 D8 0.00477 -0.00005 0.00000 -0.00155 -0.00155 0.00322 D9 3.13619 -0.00002 0.00000 -0.00089 -0.00089 3.13530 D10 -0.01520 0.00005 0.00000 0.00204 0.00204 -0.01316 D11 3.12956 0.00007 0.00000 0.00240 0.00240 3.13197 D12 -0.01632 -0.00001 0.00000 0.00088 0.00088 -0.01543 D13 -3.01711 0.00002 0.00000 -0.00273 -0.00274 -3.01984 D14 0.00720 0.00003 0.00000 0.00041 0.00041 0.00760 D15 -3.12442 -0.00001 0.00000 -0.00025 -0.00025 -3.12466 D16 0.02103 -0.00005 0.00000 -0.00202 -0.00202 0.01902 D17 -3.12357 -0.00007 0.00000 -0.00236 -0.00235 -3.12592 D18 3.00431 0.00009 0.00000 0.00273 0.00272 3.00704 D19 -0.14028 0.00007 0.00000 0.00239 0.00239 -0.13790 D20 1.70015 0.00014 0.00000 0.00875 0.00875 1.70889 D21 -0.41598 0.00015 0.00000 0.00726 0.00726 -0.40873 D22 -2.49548 0.00001 0.00000 0.00623 0.00623 -2.48925 D23 -1.26897 0.00006 0.00000 0.00394 0.00394 -1.26503 D24 2.89809 0.00007 0.00000 0.00245 0.00245 2.90054 D25 0.81859 -0.00007 0.00000 0.00142 0.00142 0.82002 D26 0.01800 0.00005 0.00000 0.00377 0.00377 0.02177 D27 -3.07276 0.00010 0.00000 0.00684 0.00683 -3.06593 D28 -0.01531 0.00000 0.00000 0.00045 0.00045 -0.01485 D29 3.13377 -0.00002 0.00000 -0.00183 -0.00184 3.13193 D30 1.19647 -0.00020 0.00000 -0.01731 -0.01731 1.17916 D31 -0.86776 -0.00026 0.00000 -0.01956 -0.01956 -0.88732 D32 -2.97847 0.00008 0.00000 -0.01371 -0.01371 -2.99218 D33 -2.99848 -0.00002 0.00000 -0.01387 -0.01387 -3.01235 D34 1.22048 -0.00009 0.00000 -0.01612 -0.01612 1.20436 D35 -0.89023 0.00026 0.00000 -0.01027 -0.01027 -0.90050 D36 -0.90935 -0.00011 0.00000 -0.01544 -0.01544 -0.92479 D37 -2.97358 -0.00018 0.00000 -0.01769 -0.01769 -2.99127 D38 1.19889 0.00017 0.00000 -0.01184 -0.01184 1.18706 D39 -0.10129 0.00022 0.00000 0.03291 0.03291 -0.06838 D40 -3.11299 0.00021 0.00000 0.03210 0.03210 -3.08089 D41 1.88673 0.00029 0.00000 0.03428 0.03428 1.92101 D42 -1.12497 0.00028 0.00000 0.03348 0.03348 -1.09149 D43 -2.26180 -0.00026 0.00000 0.02685 0.02685 -2.23495 D44 1.00969 -0.00027 0.00000 0.02604 0.02604 1.03573 D45 0.22583 -0.00011 0.00000 -0.00406 -0.00406 0.22177 D46 -2.93210 -0.00017 0.00000 -0.00811 -0.00811 -2.94021 D47 -1.80263 -0.00006 0.00000 -0.00488 -0.00487 -1.80750 D48 1.32263 -0.00012 0.00000 -0.00893 -0.00892 1.31371 D49 2.37725 0.00010 0.00000 0.00039 0.00038 2.37763 D50 -0.78068 0.00003 0.00000 -0.00367 -0.00367 -0.78435 D51 -3.03128 -0.00005 0.00000 -0.00238 -0.00238 -3.03367 D52 0.02824 0.00017 0.00000 0.00715 0.00714 0.03538 D53 -0.01701 -0.00002 0.00000 -0.00149 -0.00149 -0.01850 D54 3.04251 0.00020 0.00000 0.00804 0.00804 3.05054 D55 -0.00890 0.00005 0.00000 0.00211 0.00211 -0.00679 D56 3.06647 0.00002 0.00000 0.00042 0.00042 3.06689 D57 -3.02173 0.00004 0.00000 0.00127 0.00126 -3.02046 D58 0.05365 0.00000 0.00000 -0.00043 -0.00043 0.05321 D59 -3.13461 -0.00005 0.00000 -0.00232 -0.00232 -3.13693 D60 -0.04456 0.00006 0.00000 0.00225 0.00226 -0.04230 D61 0.08669 -0.00024 0.00000 -0.01141 -0.01142 0.07527 D62 -3.10644 -0.00013 0.00000 -0.00684 -0.00685 -3.11329 D63 -3.12644 0.00010 0.00000 0.00389 0.00389 -3.12255 D64 0.06886 -0.00000 0.00000 -0.00005 -0.00005 0.06881 D65 0.06713 -0.00000 0.00000 -0.00067 -0.00067 0.06646 D66 -3.02076 -0.00010 0.00000 -0.00461 -0.00461 -3.02536 D67 -0.02965 -0.00003 0.00000 -0.00143 -0.00142 -0.03107 D68 3.05567 0.00007 0.00000 0.00269 0.00269 3.05837 D69 3.04315 0.00002 0.00000 0.00033 0.00033 3.04347 D70 -0.03034 0.00005 0.00000 0.00204 0.00204 -0.02830 D71 0.04143 -0.00008 0.00000 -0.00329 -0.00329 0.03814 D72 3.12565 -0.00013 0.00000 -0.00678 -0.00678 3.11887 D73 -3.08417 -0.00001 0.00000 0.00069 0.00069 -3.08348 D74 0.00004 -0.00007 0.00000 -0.00280 -0.00280 -0.00276 D75 0.00539 -0.00006 0.00000 -0.00466 -0.00465 0.00073 D76 3.13902 -0.00002 0.00000 -0.00220 -0.00221 3.13682 D77 -3.12691 -0.00002 0.00000 -0.00137 -0.00137 -3.12828 D78 0.00673 0.00001 0.00000 0.00108 0.00108 0.00781 D79 -3.11724 0.00003 0.00000 0.00185 0.00185 -3.11539 D80 0.02362 0.00001 0.00000 0.00101 0.00101 0.02463 D81 0.03267 -0.00001 0.00000 -0.00071 -0.00071 0.03196 D82 -3.10966 -0.00002 0.00000 -0.00154 -0.00154 -3.11120 D83 -3.14087 -0.00002 0.00000 -0.00093 -0.00093 3.14139 D84 0.00376 -0.00001 0.00000 -0.00079 -0.00079 0.00297 D85 0.00145 -0.00000 0.00000 -0.00010 -0.00010 0.00135 D86 -3.13711 0.00000 0.00000 0.00004 0.00004 -3.13707 D87 3.14098 0.00002 0.00000 0.00101 0.00101 -3.14119 D88 -0.00063 0.00002 0.00000 0.00079 0.00080 0.00016 D89 -0.00132 0.00001 0.00000 0.00019 0.00019 -0.00112 D90 3.14025 0.00000 0.00000 -0.00002 -0.00002 3.14024 D91 -0.00057 -0.00000 0.00000 -0.00011 -0.00011 -0.00068 D92 -3.14101 0.00000 0.00000 0.00011 0.00011 -3.14091 D93 3.13803 -0.00000 0.00000 -0.00025 -0.00025 3.13778 D94 -0.00241 -0.00000 0.00000 -0.00002 -0.00002 -0.00244 D95 -0.00046 0.00001 0.00000 0.00023 0.00023 -0.00023 D96 -3.14126 0.00001 0.00000 0.00038 0.00038 -3.14088 D97 3.14000 0.00000 0.00000 0.00001 0.00001 3.14000 D98 -0.00080 0.00000 0.00000 0.00016 0.00016 -0.00065 D99 0.00058 -0.00000 0.00000 -0.00013 -0.00013 0.00045 D100 -3.14100 0.00000 0.00000 0.00005 0.00005 -3.14095 D101 3.14138 -0.00001 0.00000 -0.00028 -0.00028 3.14110 D102 -0.00020 -0.00000 0.00000 -0.00011 -0.00011 -0.00031 D103 0.00031 -0.00000 0.00000 -0.00008 -0.00008 0.00023 D104 -3.14126 0.00000 0.00000 0.00013 0.00013 -3.14112 D105 -3.14128 -0.00001 0.00000 -0.00026 -0.00026 -3.14155 D106 0.00033 -0.00000 0.00000 -0.00005 -0.00005 0.00028 Item Value Threshold Converged? Maximum Force 0.004316 0.000002 NO RMS Force 0.000613 0.000001 NO Maximum Displacement 0.093699 0.000006 NO RMS Displacement 0.021687 0.000004 NO Predicted change in Energy=-1.448891D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.216225 5.351767 7.780795 2 9 0 0.007043 7.363815 1.105609 3 9 0 2.884986 10.173060 4.790278 4 8 0 2.579387 5.940796 5.052501 5 1 0 1.627761 5.770407 5.063071 6 7 0 4.924770 6.170947 1.637862 7 7 0 4.779505 8.216414 2.623762 8 7 0 4.646632 7.222613 3.546756 9 7 0 1.778306 7.727883 8.790516 10 7 0 0.038636 9.106656 16.068137 11 6 0 4.948098 7.525453 1.506641 12 6 0 4.722706 6.019549 2.933393 13 6 0 4.290738 7.536564 4.907277 14 6 0 2.774948 7.344501 5.161410 15 6 0 1.980369 8.108506 4.053374 16 6 0 1.279258 7.390873 3.083186 17 6 0 0.683328 8.070374 2.028611 18 6 0 0.724753 9.465714 1.938728 19 6 0 1.448771 10.130069 2.895246 20 6 0 2.082366 9.494008 3.923874 21 6 0 2.380985 7.857310 6.487418 22 6 0 2.103304 7.134438 7.632816 23 6 0 1.842175 5.505740 9.430375 24 6 0 1.641326 6.839748 9.793383 25 6 0 1.299009 7.305663 11.140307 26 6 0 1.178012 6.415456 12.217352 27 6 0 0.854217 6.872767 13.483112 28 6 0 0.643800 8.243545 13.698529 29 6 0 0.763675 9.142423 12.627202 30 6 0 1.087566 8.674499 11.365687 31 6 0 0.311169 8.718374 15.000247 32 1 0 5.102489 8.022627 0.559065 33 1 0 4.628254 5.088419 3.473235 34 1 0 1.243236 6.308311 3.094881 35 1 0 0.154606 9.965688 1.158588 36 1 0 2.311886 8.933774 6.602175 37 1 0 1.774035 4.628181 10.058678 38 1 0 1.340544 5.351976 12.071148 39 1 0 0.762859 6.178921 14.311797 40 1 0 0.601283 10.201770 12.795556 41 1 0 1.182990 9.360844 10.531471 42 1 0 4.577869 8.569929 5.096017 43 1 0 4.831122 6.875619 5.590936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.313476 0.000000 3 F 5.712732 5.454466 0.000000 4 O 2.814682 4.921371 4.251377 0.000000 5 H 2.812041 4.563681 4.586761 0.966817 0.000000 6 N 6.763350 5.088247 5.487745 4.148921 4.771033 7 N 6.432076 5.080168 3.480151 3.989703 4.676181 8 N 5.228196 5.244513 3.654432 2.860738 3.677186 9 N 2.618633 7.894791 4.817213 4.219973 4.212864 10 N 9.355272 15.063723 11.680284 11.739775 11.608934 11 C 7.180045 4.959937 4.695585 4.549181 5.172332 12 C 5.497790 5.233099 4.906820 3.015068 3.765141 13 C 4.163418 5.729971 2.990140 2.344416 3.199223 14 C 3.338314 4.910315 2.854924 1.421441 1.950251 15 C 4.642081 3.624624 2.371443 2.460904 2.571095 16 C 5.206092 2.351612 3.637731 2.769704 2.582113 17 C 6.544328 1.344813 4.110400 4.156207 3.922977 18 C 7.299233 2.372167 3.646681 5.055719 4.922625 19 C 6.876755 3.596324 2.378173 4.845829 4.872182 20 C 5.661442 4.097232 1.362338 3.761136 3.920413 21 C 2.824485 5.902797 2.914962 2.402369 2.636526 22 C 1.792363 6.859400 4.233707 2.882614 2.947933 23 C 1.698451 8.724786 6.663470 4.460778 4.380567 24 C 2.568094 8.855674 6.139115 4.915694 4.849693 25 C 3.993159 10.117694 7.145639 6.368957 6.276773 26 C 4.678927 11.213447 8.496751 7.316027 7.197367 27 C 6.056808 12.416175 9.517422 8.655633 8.527054 28 C 6.771593 12.639661 9.386314 9.154396 9.036355 29 C 6.321917 11.682596 8.184104 8.421599 8.326656 30 C 5.016559 10.399742 6.979428 7.039530 6.960497 31 C 8.190468 13.963821 10.629399 10.574375 10.448511 32 H 8.222980 5.166847 5.238782 5.557970 6.118194 33 H 4.943917 5.669098 5.534181 2.723689 3.463473 34 H 4.880520 2.568942 4.528354 2.398466 2.076289 35 H 8.330196 2.606593 4.548312 6.102612 5.917394 36 H 3.772145 6.163548 2.268754 3.380972 3.583819 37 H 2.430608 9.526983 7.728902 5.237686 5.126613 38 H 4.378806 11.228035 8.867875 7.151423 7.026429 39 H 6.741694 13.280762 10.541153 9.438805 9.298057 40 H 7.160893 12.044168 8.324699 9.056694 8.971173 41 H 4.970563 9.706589 6.042995 6.608008 6.556863 42 H 4.810610 6.186318 2.351459 3.302751 4.067130 43 H 3.735679 6.605167 3.911728 2.496821 3.429527 6 7 8 9 10 6 N 0.000000 7 N 2.275311 0.000000 8 N 2.197098 1.362796 0.000000 9 N 7.967732 6.875661 5.998301 0.000000 10 N 15.515332 14.283542 13.474725 7.608628 0.000000 11 C 1.361047 1.324315 2.084385 7.946282 15.447983 12 C 1.319906 2.219305 1.352540 6.774496 14.282585 13 C 3.599442 2.432186 1.440918 4.629089 12.046175 14 C 4.291195 3.349349 2.474907 3.782947 11.381972 15 C 4.272977 3.144932 2.854895 4.756703 12.211517 16 C 4.106938 3.625509 3.403295 5.739010 13.156443 17 C 4.663725 4.141763 4.327960 6.858545 14.092473 18 C 5.346601 4.297794 4.795663 7.146820 14.150614 19 C 5.416478 3.850918 4.370822 6.374426 13.287623 20 C 4.934353 3.255318 3.446289 5.186122 12.321120 21 C 5.729996 4.561764 3.766098 2.384163 9.941711 22 C 6.695406 5.781293 4.813749 1.340921 8.905455 23 C 8.406435 7.893392 6.740149 2.313314 7.763970 24 C 8.817076 7.946499 6.942536 1.346585 6.861488 25 C 10.233776 9.245261 8.299126 2.435059 5.395889 26 C 11.226023 10.404382 9.373477 3.718336 4.834178 27 C 12.544795 11.624919 10.641239 4.858561 3.512518 28 C 12.964646 11.821812 10.960085 5.063754 2.593497 29 C 12.120642 10.819112 10.060692 4.213141 3.516674 30 C 10.752789 9.500605 8.712669 2.829259 4.837360 31 C 14.364123 13.167967 12.337584 6.457114 1.168514 32 H 2.150374 2.098773 3.126360 8.882221 16.350811 33 H 2.151367 3.244817 2.135540 6.585018 13.994370 34 H 3.961750 4.045739 3.552920 5.894213 13.326183 35 H 6.114264 5.157168 5.779801 8.117296 14.934725 36 H 6.253382 4.736193 4.208884 2.554939 9.736630 37 H 9.122356 8.785569 7.575487 3.349090 7.692980 38 H 11.062135 10.453925 9.332457 4.074201 5.636356 39 H 13.339797 12.525772 11.491697 5.823655 3.490109 40 H 12.626726 11.174281 10.525233 4.852406 3.496517 41 H 10.162315 8.762220 8.084250 2.460058 5.659401 42 H 4.223067 2.505529 2.054312 4.711254 11.886131 43 H 4.016482 3.256458 2.081613 4.503704 11.735296 11 12 13 14 15 11 C 0.000000 12 C 2.086664 0.000000 13 C 3.463606 2.526687 0.000000 14 C 4.255897 3.242425 1.548900 0.000000 15 C 3.953886 3.624709 2.528651 1.562947 0.000000 16 C 3.995497 3.709488 3.523854 2.560909 1.395642 17 C 4.331011 4.619642 4.645974 3.836169 2.404877 18 C 4.667757 5.371130 5.024953 4.369042 2.808970 19 C 4.577941 5.255139 4.341811 3.828007 2.389681 20 C 4.234459 4.474853 3.110559 2.575179 1.395274 21 C 5.613229 4.635959 2.499376 1.475289 2.479550 22 C 6.765779 5.494436 3.517831 2.569646 3.711648 23 C 8.747088 7.125464 5.529749 4.740798 5.975419 24 C 8.948465 7.564859 5.601693 4.795315 5.888328 25 C 10.303964 8.984945 6.917689 6.158499 7.164735 26 C 11.408986 9.945527 8.023911 7.293809 8.376201 27 C 12.673662 11.268973 9.262572 8.553505 9.576807 28 C 12.949315 11.724836 9.543903 8.844912 9.738258 29 C 11.991282 10.926857 8.638066 7.938248 8.721230 30 C 10.650107 9.558587 7.298374 6.565759 7.388326 31 C 14.317876 13.128377 10.913372 10.235255 11.090185 32 H 1.081166 3.129535 4.449960 5.201815 4.686705 33 H 3.147845 1.080442 2.857238 3.372623 4.058175 34 H 4.210693 3.495164 3.752419 2.773152 2.168588 35 H 5.390126 6.292017 6.087767 5.455217 3.893882 36 H 5.907407 5.269225 2.956473 2.194543 2.699511 37 H 9.571112 7.835831 6.428795 5.688888 6.943984 38 H 11.373093 9.766434 8.049665 7.332949 8.502501 39 H 13.538884 12.048812 10.135784 9.441221 10.509085 40 H 12.389393 11.477777 9.107159 8.436171 9.094470 41 H 9.949485 9.023560 6.679645 5.952942 6.646044 42 H 3.756543 3.346992 1.088996 2.180934 2.836728 43 H 4.137322 2.794127 1.093733 2.152253 3.465675 16 17 18 19 20 16 C 0.000000 17 C 1.388879 0.000000 18 C 2.433563 1.398845 0.000000 19 C 2.750864 2.362054 1.371312 0.000000 20 C 2.403106 2.752465 2.405144 1.365318 0.000000 21 C 3.608346 4.775814 5.101044 4.351800 3.056095 22 C 4.630761 5.856571 6.305386 5.643297 4.395937 23 C 6.645104 7.918737 8.547211 8.015429 6.803347 24 C 6.742520 7.919842 8.332552 7.645103 6.456838 25 C 8.057595 9.164434 9.469142 8.716693 7.581518 26 C 9.186657 10.334114 10.731246 10.038592 8.892532 27 C 10.421494 11.518205 11.832706 11.093530 9.987907 28 C 10.668475 11.671270 11.823416 10.996267 9.958766 29 C 9.717098 10.652975 10.693433 9.805905 8.809681 30 C 8.383570 9.365328 9.467059 8.602181 7.552602 31 C 12.029787 12.993142 13.089418 12.240019 11.243878 32 H 4.624651 4.657341 4.811500 4.821692 4.754791 33 H 4.082794 5.151838 6.062404 5.988441 5.108213 34 H 1.083224 2.134314 3.402162 3.832484 3.397062 35 H 3.405671 2.151442 1.087961 2.172064 3.403755 36 H 3.978712 4.931040 4.954765 3.989664 2.745877 37 H 7.518959 8.804562 9.509800 9.038325 7.836272 38 H 9.216523 10.424690 10.952989 10.345968 9.169776 39 H 11.305627 12.428217 12.802238 12.100400 10.983617 40 H 10.133653 10.976187 10.882451 9.936776 9.022266 41 H 7.704998 8.614732 8.605592 7.679472 6.669854 42 H 4.040111 4.982568 5.061365 4.131427 2.907813 43 H 4.378359 5.596587 6.075317 5.412808 4.146169 21 22 23 24 25 21 C 0.000000 22 C 1.382601 0.000000 23 C 3.805416 2.439685 0.000000 24 C 3.537221 2.228972 1.397030 0.000000 25 C 4.808779 3.602596 2.541382 1.465763 0.000000 26 C 6.029778 4.731920 3.005983 2.504058 1.402546 27 C 7.227729 5.987875 4.389704 3.772894 2.423628 28 C 7.427456 6.336651 5.210453 4.268005 2.802396 29 C 6.477974 5.547116 4.960678 3.755411 2.423041 30 C 5.112556 4.163872 3.788918 2.478931 1.403287 31 C 8.803057 7.745943 6.609725 5.692977 4.227377 32 H 6.525281 7.734465 9.780824 9.932346 11.266906 33 H 4.669291 5.278606 6.589682 7.206467 8.647777 34 H 3.899125 4.692021 6.414151 6.731332 8.107201 35 H 6.148045 7.330009 9.547853 9.302770 10.393272 36 H 1.084767 2.084068 4.468866 3.875359 4.926591 37 H 4.852788 3.503504 1.081442 2.231371 2.926514 38 H 6.207837 4.843321 2.692388 2.737178 2.164505 39 H 8.164326 6.878851 5.044440 4.650210 3.408131 40 H 6.961065 6.190192 5.909057 4.625789 3.407947 41 H 4.477742 3.769093 4.063098 2.666604 2.146604 42 H 2.696317 3.823540 5.971594 5.803625 6.991619 43 H 2.787574 3.417199 5.054865 5.276045 6.592137 26 27 28 29 30 26 C 0.000000 27 C 1.384241 0.000000 28 C 2.412712 1.403464 0.000000 29 C 2.788548 2.427368 1.403600 0.000000 30 C 2.415945 2.790014 2.413463 1.383936 0.000000 31 C 3.714748 2.450074 1.424983 2.452738 3.716819 32 H 12.405651 13.652874 13.877112 12.873196 11.546758 33 H 9.493408 10.845501 11.418728 10.731497 9.364146 34 H 9.123334 10.410825 10.795453 9.956270 8.604029 35 H 11.659664 12.725938 12.667091 11.514245 10.330656 36 H 6.257620 7.329381 7.322374 6.224261 4.925162 37 H 2.865217 4.196544 5.253266 5.291174 4.307226 38 H 1.085717 2.131423 3.390427 3.874205 3.405999 39 H 2.148255 1.084660 2.157069 3.408842 3.874649 40 H 3.873385 3.408660 2.156806 1.084864 2.147919 41 H 3.393749 3.874377 3.401373 2.148399 1.084478 42 H 8.180110 9.332165 9.465022 8.461357 7.176483 43 H 7.580656 8.837546 9.227023 8.437509 7.113221 31 32 33 34 35 31 C 0.000000 32 H 15.231170 0.000000 33 H 12.832997 4.162555 0.000000 34 H 12.182565 4.925756 3.617960 0.000000 35 H 13.898626 5.349435 7.011339 4.279106 0.000000 36 H 8.635790 6.718396 5.471983 4.509566 5.945700 37 H 6.579420 10.622782 7.192110 7.183248 10.503481 38 H 4.579506 12.402123 9.208833 9.027592 11.907004 39 H 2.669608 14.538545 11.558759 11.227943 13.700966 40 H 2.673068 13.218972 11.369632 10.472546 11.647930 41 H 4.598130 10.798249 8.941038 8.038934 9.448510 42 H 10.785200 4.599859 3.841468 4.498804 6.084139 43 H 10.600040 5.168075 2.778471 4.407386 7.145910 36 37 38 39 40 36 H 0.000000 37 H 5.547506 0.000000 38 H 6.609269 2.182161 0.000000 39 H 8.332284 4.638566 2.457248 0.000000 40 H 6.549194 6.319078 4.959009 4.302140 0.000000 41 H 4.110494 4.792804 4.297261 4.959033 2.484275 42 H 2.745101 6.930141 8.335942 10.256794 8.818109 43 H 3.406635 5.861524 7.516565 9.648293 8.992295 41 42 43 41 H 0.000000 42 H 6.457160 0.000000 43 H 6.625262 1.783190 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3445138 0.0570095 0.0542821 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.6640146040 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.91D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-28350.chk" B after Tr= -0.034344 0.013206 -0.007577 Rot= 0.999999 -0.000204 -0.000103 0.001094 Ang= -0.13 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36918192. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2673. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3389 685. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2673. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 2670 2459. Error on total polarization charges = 0.00474 SCF Done: E(RM06L) = -1754.60257349 A.U. after 19 cycles NFock= 19 Conv=0.44D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000230069 0.000547849 0.000386344 2 9 -0.000340262 -0.000292464 -0.000386628 3 9 0.000018448 0.000486441 0.001010742 4 8 -0.000371045 0.001113917 0.000474307 5 1 0.000326428 -0.000085975 0.000134653 6 7 0.000259490 -0.000500070 -0.000409575 7 7 -0.000034129 0.000550874 0.000735599 8 7 -0.000111745 0.000570654 -0.001347122 9 7 -0.000111593 -0.000053007 0.000584370 10 7 -0.000016033 -0.000002338 0.000031491 11 6 -0.000234012 -0.000693970 0.000935731 12 6 -0.000053833 0.000177905 -0.000099663 13 6 0.000512712 -0.000079844 0.000648149 14 6 0.000136630 -0.001149007 -0.000563952 15 6 0.000269787 0.000096682 0.000374294 16 6 -0.000079841 -0.000084040 -0.000262339 17 6 0.000437002 0.000795665 0.000414341 18 6 -0.000287360 -0.001150135 -0.000160502 19 6 0.000412988 0.001470069 0.000256813 20 6 -0.000903350 -0.001405944 -0.000881566 21 6 -0.000010898 0.000122601 -0.000177865 22 6 -0.000029315 -0.000555654 -0.000531493 23 6 -0.000203847 -0.000424265 -0.000576692 24 6 0.000141708 0.000712145 -0.000028132 25 6 -0.000007681 0.000126375 0.000117215 26 6 0.000057882 -0.000116004 -0.000195787 27 6 -0.000067547 0.000148525 0.000256033 28 6 0.000060518 -0.000187738 -0.000211746 29 6 -0.000077835 0.000149669 0.000228838 30 6 0.000088268 -0.000333356 -0.000252059 31 6 -0.000010938 0.000067295 0.000065547 32 1 -0.000027342 -0.000021625 0.000091011 33 1 -0.000022910 0.000010984 -0.000081662 34 1 -0.000104372 0.000082720 -0.000158607 35 1 -0.000027145 -0.000024773 -0.000030362 36 1 0.000171512 0.000330732 -0.000208921 37 1 -0.000028012 -0.000048515 -0.000014861 38 1 -0.000010574 0.000015143 0.000015247 39 1 -0.000006361 0.000004541 0.000014438 40 1 -0.000004421 -0.000008349 -0.000003078 41 1 -0.000004028 0.000067008 -0.000034613 42 1 -0.000033288 -0.000354554 -0.000060082 43 1 0.000096273 -0.000076164 -0.000097856 ------------------------------------------------------------------- Cartesian Forces: Max 0.001470069 RMS 0.000420908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001056876 RMS 0.000261331 Search for a local minimum. Step number 2 out of a maximum of 236 All quantities 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= -9.73D-05 DEPred=-1.45D-04 R= 6.71D-01 TightC=F SS= 1.41D+00 RLast= 9.92D-02 DXNew= 5.0454D-01 2.9760D-01 Trust test= 6.71D-01 RLast= 9.92D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00225 0.00424 0.01075 0.01161 0.01220 Eigenvalues --- 0.01383 0.01395 0.01506 0.01570 0.01700 Eigenvalues --- 0.01753 0.01753 0.01799 0.01829 0.01922 Eigenvalues --- 0.02009 0.02044 0.02050 0.02097 0.02122 Eigenvalues --- 0.02131 0.02161 0.02167 0.02172 0.02173 Eigenvalues --- 0.02185 0.02209 0.02213 0.02218 0.02260 Eigenvalues --- 0.02284 0.02303 0.02410 0.02442 0.02458 Eigenvalues --- 0.02473 0.02536 0.04404 0.05508 0.05538 Eigenvalues --- 0.07041 0.07450 0.09341 0.12739 0.14582 Eigenvalues --- 0.15973 0.15985 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16081 Eigenvalues --- 0.16840 0.17309 0.20182 0.22002 0.22010 Eigenvalues --- 0.22191 0.22973 0.23475 0.23502 0.23633 Eigenvalues --- 0.23687 0.24133 0.24457 0.24764 0.24896 Eigenvalues --- 0.24963 0.24974 0.24988 0.24993 0.24999 Eigenvalues --- 0.25000 0.26025 0.26409 0.26609 0.27762 Eigenvalues --- 0.32497 0.34200 0.34769 0.34837 0.35003 Eigenvalues --- 0.35065 0.35138 0.35157 0.35186 0.35320 Eigenvalues --- 0.35449 0.35561 0.35615 0.35653 0.36261 Eigenvalues --- 0.39538 0.41418 0.41638 0.42113 0.42267 Eigenvalues --- 0.42721 0.43910 0.44185 0.45136 0.45151 Eigenvalues --- 0.46016 0.46211 0.46671 0.46866 0.48368 Eigenvalues --- 0.48437 0.49096 0.50360 0.51250 0.51411 Eigenvalues --- 0.53092 0.53405 0.53662 0.55317 0.56242 Eigenvalues --- 0.58191 0.61641 1.22427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-4.46370981D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.87288 1.87288 Iteration 1 RMS(Cart)= 0.06848787 RMS(Int)= 0.00241893 Iteration 2 RMS(Cart)= 0.00395326 RMS(Int)= 0.00000870 Iteration 3 RMS(Cart)= 0.00001151 RMS(Int)= 0.00000649 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38708 -0.00047 0.00459 -0.00970 -0.00510 3.38197 R2 3.20961 -0.00040 0.00825 -0.01595 -0.00771 3.20190 R3 2.54133 0.00059 -0.00472 0.00941 0.00470 2.54602 R4 2.57445 0.00090 -0.00529 0.01096 0.00567 2.58011 R5 1.82702 -0.00030 0.01520 -0.02824 -0.01304 1.81398 R6 2.68613 -0.00106 0.00352 -0.00832 -0.00480 2.68133 R7 2.57201 -0.00001 -0.00147 0.00269 0.00122 2.57323 R8 2.49426 -0.00036 -0.00625 0.01102 0.00477 2.49903 R9 2.57531 -0.00087 -0.00075 0.00012 -0.00064 2.57467 R10 2.50259 0.00015 -0.00106 0.00212 0.00106 2.50366 R11 2.55593 0.00015 0.00430 -0.00766 -0.00336 2.55257 R12 2.72294 0.00009 -0.00397 0.00744 0.00347 2.72641 R13 2.53397 0.00046 -0.00129 0.00298 0.00169 2.53567 R14 2.54468 -0.00026 0.00073 -0.00167 -0.00095 2.54373 R15 2.20817 0.00003 -0.00030 0.00057 0.00027 2.20844 R16 2.04311 -0.00009 0.00723 -0.01341 -0.00619 2.03692 R17 2.04174 -0.00005 0.00871 -0.01604 -0.00733 2.03441 R18 2.92700 0.00023 -0.00022 0.00102 0.00080 2.92780 R19 2.05790 -0.00036 0.00678 -0.01316 -0.00639 2.05152 R20 2.06686 0.00003 0.00893 -0.01627 -0.00734 2.05952 R21 2.95354 0.00018 -0.00072 0.00181 0.00110 2.95464 R22 2.78789 -0.00034 0.00040 -0.00147 -0.00107 2.78682 R23 2.63738 0.00026 0.00177 -0.00286 -0.00109 2.63629 R24 2.63669 -0.00025 0.00010 -0.00061 -0.00051 2.63618 R25 2.62460 -0.00006 0.00041 -0.00085 -0.00044 2.62416 R26 2.04700 -0.00008 0.00747 -0.01383 -0.00637 2.04063 R27 2.64343 -0.00044 -0.00076 0.00070 -0.00007 2.64337 R28 2.59140 0.00068 -0.00536 0.01084 0.00548 2.59689 R29 2.05595 0.00003 0.00729 -0.01328 -0.00599 2.04996 R30 2.58008 0.00028 -0.00215 0.00434 0.00220 2.58228 R31 2.61274 -0.00017 0.00178 -0.00351 -0.00173 2.61101 R32 2.04991 0.00030 0.00635 -0.01098 -0.00463 2.04528 R33 2.64000 0.00041 -0.00315 0.00640 0.00326 2.64326 R34 2.04363 0.00003 0.00830 -0.01512 -0.00681 2.03681 R35 2.76989 -0.00000 -0.00027 0.00049 0.00022 2.77011 R36 2.65043 0.00005 -0.00064 0.00124 0.00061 2.65104 R37 2.65183 -0.00019 -0.00124 0.00195 0.00071 2.65254 R38 2.61584 0.00021 0.00111 -0.00169 -0.00058 2.61525 R39 2.05171 -0.00002 0.00914 -0.01676 -0.00762 2.04409 R40 2.65216 -0.00010 -0.00070 0.00110 0.00041 2.65257 R41 2.04971 0.00001 0.00866 -0.01582 -0.00716 2.04255 R42 2.65242 -0.00001 -0.00046 0.00083 0.00037 2.65279 R43 2.69283 0.00012 0.00150 -0.00253 -0.00103 2.69179 R44 2.61526 0.00022 0.00153 -0.00246 -0.00094 2.61432 R45 2.05010 -0.00001 0.00845 -0.01548 -0.00703 2.04307 R46 2.04937 0.00007 0.00817 -0.01480 -0.00663 2.04273 A1 1.54694 0.00013 -0.00166 0.00339 0.00174 1.54868 A2 1.88454 0.00024 -0.01140 0.02192 0.01052 1.89506 A3 1.78381 -0.00072 -0.00648 0.00966 0.00319 1.78700 A4 1.77547 -0.00076 -0.00740 0.01107 0.00367 1.77914 A5 1.91349 0.00050 0.00056 0.00038 0.00094 1.91443 A6 2.09981 -0.00027 -0.00664 0.01146 0.00482 2.10463 A7 2.25995 -0.00023 0.00499 -0.00968 -0.00470 2.25525 A8 1.95600 -0.00007 0.00307 -0.00572 -0.00264 1.95336 A9 2.02165 0.00084 0.00993 -0.01533 -0.00540 2.01625 A10 2.14669 -0.00039 -0.00581 0.00932 0.00351 2.15021 A11 2.11480 -0.00045 -0.00413 0.00601 0.00188 2.11669 A12 1.93018 0.00014 0.00332 -0.00569 -0.00237 1.92781 A13 2.21762 -0.00013 -0.00609 0.01064 0.00455 2.22217 A14 2.13538 -0.00001 0.00278 -0.00496 -0.00219 2.13319 A15 1.94939 -0.00033 0.00315 -0.00705 -0.00390 1.94549 A16 1.88102 0.00001 -0.00658 0.01118 0.00461 1.88563 A17 1.91399 0.00007 0.00018 -0.00005 0.00014 1.91412 A18 1.92544 0.00014 -0.00031 0.00097 0.00066 1.92610 A19 1.88181 0.00017 0.00207 -0.00265 -0.00057 1.88123 A20 1.91222 -0.00005 0.00152 -0.00247 -0.00095 1.91127 A21 1.81782 -0.00029 -0.00117 0.00187 0.00070 1.81852 A22 1.93742 0.00023 -0.00372 0.00871 0.00500 1.94242 A23 1.95561 0.00019 -0.00891 0.01626 0.00736 1.96297 A24 1.89714 0.00056 0.00147 0.00020 0.00165 1.89879 A25 1.94518 -0.00001 0.00877 -0.01672 -0.00795 1.93724 A26 1.90872 -0.00062 0.00357 -0.01011 -0.00653 1.90219 A27 2.09078 0.00061 -0.00001 0.00224 0.00221 2.09299 A28 2.11068 -0.00036 -0.00145 0.00194 0.00047 2.11115 A29 2.07464 -0.00023 0.00128 -0.00289 -0.00162 2.07303 A30 2.08496 -0.00011 0.00375 -0.00745 -0.00370 2.08127 A31 2.12126 0.00025 0.00100 -0.00075 0.00026 2.12152 A32 2.07473 -0.00015 -0.00591 0.01003 0.00413 2.07886 A33 2.07130 -0.00010 0.00334 -0.00642 -0.00308 2.06822 A34 2.08848 -0.00015 -0.00036 0.00018 -0.00017 2.08831 A35 2.12246 0.00025 -0.00334 0.00680 0.00345 2.12591 A36 2.04212 0.00027 -0.00528 0.01062 0.00534 2.04747 A37 2.08169 -0.00017 0.00305 -0.00634 -0.00328 2.07840 A38 2.15822 -0.00010 0.00187 -0.00382 -0.00194 2.15627 A39 2.14698 -0.00085 0.01476 -0.02949 -0.01471 2.13226 A40 2.07031 -0.00040 0.00529 -0.01052 -0.00527 2.06504 A41 2.11803 -0.00024 0.00619 -0.01170 -0.00555 2.11249 A42 2.09279 0.00068 -0.01130 0.02288 0.01156 2.10435 A43 2.23509 -0.00014 -0.00138 0.00203 0.00064 2.23574 A44 2.04545 -0.00022 0.00229 -0.00530 -0.00301 2.04244 A45 2.00248 0.00036 -0.00080 0.00306 0.00226 2.00474 A46 1.96510 0.00002 -0.00118 0.00227 0.00110 1.96619 A47 2.18432 -0.00025 -0.00167 0.00224 0.00057 2.18489 A48 2.13238 0.00023 0.00314 -0.00507 -0.00194 2.13044 A49 1.95044 0.00002 0.00041 -0.00075 -0.00033 1.95012 A50 2.09969 -0.00005 0.00139 -0.00268 -0.00129 2.09840 A51 2.23298 0.00003 -0.00175 0.00339 0.00164 2.23462 A52 2.00606 -0.00009 -0.00049 0.00063 0.00014 2.00620 A53 2.09264 0.00012 -0.00339 0.00655 0.00317 2.09580 A54 2.18447 -0.00003 0.00385 -0.00715 -0.00330 2.18117 A55 2.12240 0.00004 0.00504 -0.00909 -0.00405 2.11835 A56 2.08614 -0.00009 -0.00215 0.00365 0.00150 2.08765 A57 2.07464 0.00005 -0.00289 0.00544 0.00255 2.07718 A58 2.10910 -0.00003 0.00180 -0.00338 -0.00158 2.10753 A59 2.10062 0.00003 -0.00205 0.00386 0.00180 2.10243 A60 2.07345 0.00000 0.00025 -0.00048 -0.00023 2.07323 A61 2.09220 -0.00004 0.00224 -0.00423 -0.00198 2.09022 A62 2.10247 0.00003 0.00128 -0.00221 -0.00094 2.10153 A63 2.08851 0.00001 -0.00352 0.00644 0.00292 2.09143 A64 2.08925 0.00006 -0.00509 0.00952 0.00443 2.09367 A65 2.09516 -0.00002 0.00213 -0.00396 -0.00183 2.09333 A66 2.09877 -0.00004 0.00297 -0.00556 -0.00259 2.09618 A67 2.09348 -0.00004 0.00373 -0.00693 -0.00321 2.09028 A68 2.08761 0.00002 -0.00386 0.00711 0.00325 2.09086 A69 2.10209 0.00002 0.00014 -0.00018 -0.00005 2.10204 A70 2.10770 -0.00001 0.00021 -0.00042 -0.00021 2.10749 A71 2.07207 0.00004 -0.00359 0.00671 0.00313 2.07519 A72 2.10342 -0.00003 0.00337 -0.00629 -0.00292 2.10050 A73 3.14058 -0.00004 -0.00128 0.00078 -0.00050 3.14008 A74 3.14180 -0.00001 -0.00055 0.00055 -0.00001 3.14179 D1 -0.01802 0.00017 0.01008 -0.00960 0.00049 -0.01753 D2 3.06778 0.00015 0.01619 -0.02106 -0.00486 3.06292 D3 0.00940 -0.00019 -0.01015 0.00911 -0.00104 0.00836 D4 3.13950 -0.00005 -0.00455 0.00548 0.00092 3.14043 D5 -2.98783 -0.00032 0.00087 -0.00786 -0.00699 -2.99482 D6 -0.94916 0.00028 0.00018 -0.00243 -0.00227 -0.95143 D7 1.19049 -0.00023 -0.00422 0.00244 -0.00178 1.18871 D8 0.00322 0.00008 0.00290 -0.00291 -0.00001 0.00321 D9 3.13530 0.00003 0.00166 -0.00213 -0.00047 3.13483 D10 -0.01316 -0.00007 -0.00382 0.00475 0.00093 -0.01224 D11 3.13197 -0.00002 -0.00450 0.00768 0.00318 3.13514 D12 -0.01543 -0.00001 -0.00166 0.00300 0.00135 -0.01408 D13 -3.01984 -0.00002 0.00513 -0.01082 -0.00571 -3.02555 D14 0.00760 -0.00004 -0.00076 -0.00010 -0.00086 0.00674 D15 -3.12466 0.00000 0.00046 -0.00088 -0.00042 -3.12509 D16 0.01902 0.00007 0.00378 -0.00533 -0.00156 0.01746 D17 -3.12592 0.00001 0.00440 -0.00806 -0.00366 -3.12957 D18 3.00704 0.00009 -0.00510 0.01244 0.00733 3.01437 D19 -0.13790 0.00003 -0.00447 0.00971 0.00523 -0.13267 D20 1.70889 0.00002 -0.01639 0.03029 0.01390 1.72280 D21 -0.40873 0.00005 -0.01359 0.02605 0.01246 -0.39627 D22 -2.48925 0.00006 -0.01166 0.02247 0.01080 -2.47844 D23 -1.26503 -0.00005 -0.00739 0.01197 0.00458 -1.26044 D24 2.90054 -0.00002 -0.00459 0.00773 0.00314 2.90368 D25 0.82002 -0.00001 -0.00266 0.00415 0.00149 0.82150 D26 0.02177 -0.00011 -0.00705 0.00723 0.00018 0.02195 D27 -3.06593 -0.00007 -0.01279 0.01804 0.00525 -3.06068 D28 -0.01485 -0.00004 -0.00085 -0.00016 -0.00101 -0.01587 D29 3.13193 0.00001 0.00344 -0.00533 -0.00189 3.13004 D30 1.17916 0.00023 0.03242 -0.02729 0.00513 1.18429 D31 -0.88732 -0.00015 0.03663 -0.03843 -0.00180 -0.88912 D32 -2.99218 0.00027 0.02568 -0.01553 0.01015 -2.98203 D33 -3.01235 0.00011 0.02598 -0.01717 0.00881 -3.00354 D34 1.20436 -0.00026 0.03020 -0.02831 0.00188 1.20624 D35 -0.90050 0.00015 0.01924 -0.00541 0.01383 -0.88667 D36 -0.92479 0.00023 0.02891 -0.02122 0.00769 -0.91710 D37 -2.99127 -0.00014 0.03312 -0.03235 0.00076 -2.99050 D38 1.18706 0.00027 0.02217 -0.00946 0.01271 1.19977 D39 -0.06838 -0.00049 -0.06163 -0.04469 -0.10632 -0.17471 D40 -3.08089 -0.00065 -0.06012 -0.05612 -0.11625 3.08604 D41 1.92101 -0.00040 -0.06421 -0.03761 -0.10181 1.81920 D42 -1.09149 -0.00056 -0.06270 -0.04905 -0.11174 -1.20324 D43 -2.23495 -0.00045 -0.05028 -0.06423 -0.11451 -2.34946 D44 1.03573 -0.00061 -0.04877 -0.07567 -0.12444 0.91129 D45 0.22177 -0.00013 0.00761 -0.01730 -0.00969 0.21208 D46 -2.94021 -0.00013 0.01519 -0.03071 -0.01551 -2.95572 D47 -1.80750 0.00012 0.00913 -0.01923 -0.01009 -1.81759 D48 1.31371 0.00013 0.01671 -0.03264 -0.01591 1.29779 D49 2.37763 -0.00016 -0.00071 -0.00219 -0.00292 2.37471 D50 -0.78435 -0.00015 0.00687 -0.01560 -0.00874 -0.79309 D51 -3.03367 -0.00000 0.00446 -0.01037 -0.00592 -3.03958 D52 0.03538 -0.00006 -0.01337 0.01979 0.00641 0.04179 D53 -0.01850 0.00014 0.00278 0.00118 0.00395 -0.01456 D54 3.05054 0.00008 -0.01505 0.03134 0.01627 3.06682 D55 -0.00679 -0.00040 -0.00396 -0.00490 -0.00887 -0.01566 D56 3.06689 0.00012 -0.00078 0.00545 0.00466 3.07155 D57 -3.02046 -0.00062 -0.00237 -0.01660 -0.01897 -3.03943 D58 0.05321 -0.00010 0.00081 -0.00625 -0.00544 0.04778 D59 -3.13693 -0.00002 0.00434 -0.00892 -0.00459 -3.14152 D60 -0.04230 -0.00005 -0.00423 0.00506 0.00082 -0.04148 D61 0.07527 0.00002 0.02139 -0.03785 -0.01647 0.05880 D62 -3.11329 -0.00001 0.01282 -0.02387 -0.01105 -3.12434 D63 -3.12255 -0.00009 -0.00729 0.00928 0.00198 -3.12057 D64 0.06881 -0.00001 0.00009 -0.00059 -0.00051 0.06830 D65 0.06646 -0.00006 0.00125 -0.00466 -0.00342 0.06304 D66 -3.02536 0.00002 0.00863 -0.01453 -0.00591 -3.03127 D67 -0.03107 0.00010 0.00267 -0.00083 0.00183 -0.02924 D68 3.05837 0.00001 -0.00504 0.00946 0.00441 3.06277 D69 3.04347 0.00051 -0.00061 0.01722 0.01660 3.06007 D70 -0.02830 -0.00002 -0.00382 0.00648 0.00266 -0.02564 D71 0.03814 0.00005 0.00617 -0.00962 -0.00346 0.03468 D72 3.11887 0.00002 0.01269 -0.02188 -0.00919 3.10969 D73 -3.08348 0.00005 -0.00129 0.00359 0.00230 -3.08118 D74 -0.00276 0.00002 0.00524 -0.00866 -0.00342 -0.00618 D75 0.00073 0.00018 0.00872 -0.00727 0.00145 0.00218 D76 3.13682 0.00013 0.00413 -0.00173 0.00240 3.13921 D77 -3.12828 0.00003 0.00257 -0.00324 -0.00068 -3.12896 D78 0.00781 -0.00002 -0.00202 0.00229 0.00027 0.00807 D79 -3.11539 -0.00002 -0.00346 0.00533 0.00187 -3.11352 D80 0.02463 -0.00001 -0.00190 0.00268 0.00079 0.02542 D81 0.03196 0.00003 0.00133 -0.00044 0.00088 0.03284 D82 -3.11120 0.00004 0.00289 -0.00308 -0.00020 -3.11140 D83 3.14139 -0.00000 0.00173 -0.00311 -0.00138 3.14001 D84 0.00297 -0.00000 0.00148 -0.00263 -0.00116 0.00181 D85 0.00135 -0.00000 0.00018 -0.00048 -0.00030 0.00105 D86 -3.13707 -0.00000 -0.00008 -0.00000 -0.00008 -3.13715 D87 -3.14119 -0.00000 -0.00189 0.00326 0.00137 -3.13982 D88 0.00016 -0.00000 -0.00149 0.00264 0.00115 0.00132 D89 -0.00112 0.00000 -0.00036 0.00068 0.00031 -0.00081 D90 3.14024 0.00000 0.00003 0.00006 0.00009 3.14033 D91 -0.00068 0.00000 0.00021 -0.00024 -0.00003 -0.00071 D92 -3.14091 0.00000 -0.00020 0.00042 0.00021 -3.14069 D93 3.13778 0.00000 0.00046 -0.00070 -0.00024 3.13754 D94 -0.00244 0.00000 0.00005 -0.00005 0.00000 -0.00244 D95 -0.00023 0.00000 -0.00043 0.00078 0.00035 0.00012 D96 -3.14088 -0.00000 -0.00071 0.00126 0.00055 -3.14033 D97 3.14000 0.00000 -0.00001 0.00012 0.00011 3.14011 D98 -0.00065 0.00000 -0.00030 0.00061 0.00031 -0.00034 D99 0.00045 -0.00000 0.00024 -0.00059 -0.00034 0.00011 D100 -3.14095 -0.00000 -0.00009 0.00008 -0.00002 -3.14097 D101 3.14110 -0.00000 0.00053 -0.00107 -0.00054 3.14056 D102 -0.00031 -0.00000 0.00020 -0.00041 -0.00021 -0.00052 D103 0.00023 0.00000 0.00015 -0.00014 0.00001 0.00024 D104 -3.14112 0.00000 -0.00025 0.00048 0.00023 -3.14089 D105 -3.14155 0.00000 0.00049 -0.00081 -0.00032 3.14132 D106 0.00028 -0.00000 0.00009 -0.00019 -0.00010 0.00019 Item Value Threshold Converged? Maximum Force 0.001057 0.000002 NO RMS Force 0.000261 0.000001 NO Maximum Displacement 0.454318 0.000006 NO RMS Displacement 0.069448 0.000004 NO Predicted change in Energy=-2.410509D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174249 5.347006 7.783325 2 9 0 0.204702 7.389884 0.962811 3 9 0 2.644571 10.163256 4.975344 4 8 0 2.569418 5.919054 5.048562 5 1 0 1.627095 5.736457 5.059733 6 7 0 4.921263 6.163477 1.639157 7 7 0 4.783590 8.204679 2.628440 8 7 0 4.634611 7.210431 3.547989 9 7 0 1.767796 7.731880 8.783550 10 7 0 0.099172 9.122188 16.076156 11 6 0 4.956381 7.518423 1.508396 12 6 0 4.707276 6.008976 2.934981 13 6 0 4.276344 7.518813 4.911104 14 6 0 2.759571 7.320937 5.157374 15 6 0 1.965261 8.089182 4.051256 16 6 0 1.370905 7.383855 3.004613 17 6 0 0.774271 8.086165 1.965805 18 6 0 0.708914 9.483443 1.962503 19 6 0 1.327761 10.146043 2.995194 20 6 0 1.956450 9.483598 4.011653 21 6 0 2.366571 7.842086 6.479783 22 6 0 2.080786 7.127395 7.627215 23 6 0 1.809960 5.509943 9.430031 24 6 0 1.626318 6.849093 9.789837 25 6 0 1.298070 7.319205 11.138929 26 6 0 1.177161 6.426337 12.214199 27 6 0 0.868581 6.884438 13.483132 28 6 0 0.674611 8.257611 13.700130 29 6 0 0.793884 9.159942 12.631386 30 6 0 1.102465 8.690298 11.367218 31 6 0 0.358383 8.733441 15.004968 32 1 0 5.121935 8.016387 0.566868 33 1 0 4.604035 5.082559 3.473574 34 1 0 1.411416 6.305910 2.954824 35 1 0 0.143580 9.983040 1.183031 36 1 0 2.311779 8.917577 6.588051 37 1 0 1.736447 4.637364 10.058468 38 1 0 1.327085 5.365454 12.065549 39 1 0 0.777591 6.191662 14.307795 40 1 0 0.644514 10.217107 12.801579 41 1 0 1.197244 9.376772 10.537601 42 1 0 4.559917 8.547957 5.108617 43 1 0 4.813065 6.856669 5.590271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.387278 0.000000 3 F 5.594839 5.453895 0.000000 4 O 2.821759 4.944551 4.245499 0.000000 5 H 2.805174 4.641314 4.543009 0.959916 0.000000 6 N 6.779638 4.920108 5.684337 4.149091 4.768042 7 N 6.445757 4.940084 3.730868 3.997953 4.686872 8 N 5.240592 5.132196 3.836244 2.860838 3.674659 9 N 2.617877 7.982743 4.602473 4.228365 4.227094 10 N 9.344998 15.212666 11.436386 11.746064 11.625803 11 C 7.199308 4.784625 4.935517 4.559424 5.183776 12 C 5.510070 5.105834 5.067137 3.007615 3.751847 13 C 4.169556 5.673086 3.108035 2.343442 3.196467 14 C 3.336858 4.911870 2.850462 1.418899 1.950029 15 C 4.635897 3.623132 2.370060 2.463550 2.581995 16 C 5.256444 2.351387 3.637454 2.785642 2.646332 17 C 6.580764 1.347298 4.107268 4.174004 3.977540 18 C 7.289670 2.374153 3.645014 5.068541 4.947302 19 C 6.831800 3.603922 2.378083 4.860604 4.878153 20 C 5.602172 4.092395 1.365337 3.762563 3.904870 21 C 2.821636 5.942655 2.780010 2.405741 2.645192 22 C 1.789662 6.928411 4.070224 2.889343 2.955082 23 C 1.694372 8.820706 6.495701 4.465582 4.379983 24 C 2.565655 8.957111 5.932947 4.922814 4.859202 25 C 3.989654 10.234932 6.920367 6.377251 6.290467 26 C 4.668167 11.334365 8.277613 7.317245 7.201719 27 C 6.046178 12.548094 9.289093 8.658336 8.535037 28 C 6.762331 12.775487 9.145169 9.160173 9.050961 29 C 6.320411 11.816763 7.940194 8.435348 8.351313 30 C 5.017032 10.523723 6.738231 7.053876 6.984610 31 C 8.180308 14.107124 10.385779 10.580145 10.464189 32 H 8.239641 4.972772 5.493727 5.567740 6.131706 33 H 4.954568 5.566131 5.648743 2.705546 3.435936 34 H 4.981549 2.568906 4.525736 2.423708 2.191218 35 H 8.317470 2.603208 4.546325 6.110892 5.938274 36 H 3.767833 6.198141 2.064774 3.380465 3.595006 37 H 2.423126 9.625673 7.562957 5.237912 5.119308 38 H 4.365258 11.341466 8.661737 7.147585 7.022044 39 H 6.725534 13.410911 10.312798 9.434954 9.298146 40 H 7.158271 12.179616 8.077938 9.071262 8.998770 41 H 4.977910 9.829012 5.801036 6.630854 6.591184 42 H 4.805367 6.123458 2.509084 3.298003 4.063049 43 H 3.748588 6.552460 4.001752 2.491290 3.418589 6 7 8 9 10 6 N 0.000000 7 N 2.272474 0.000000 8 N 2.195887 1.362458 0.000000 9 N 7.965337 6.870512 5.991798 0.000000 10 N 15.505917 14.269781 13.460312 7.609163 0.000000 11 C 1.361693 1.324878 2.087662 7.946100 15.439694 12 C 1.322429 2.218311 1.350761 6.768656 14.269450 13 C 3.599790 2.436855 1.442753 4.618880 12.028215 14 C 4.288411 3.357552 2.473480 3.781752 11.381653 15 C 4.273699 3.159228 2.854979 4.749870 12.212600 16 C 3.994851 3.530110 3.313172 5.802996 13.247805 17 C 4.582681 4.065436 4.262914 6.898859 14.164431 18 C 5.373138 4.322233 4.805356 7.121509 14.131436 19 C 5.532894 3.980723 4.456305 6.287041 13.178364 20 C 5.044011 3.397297 3.543277 5.086758 12.211975 21 C 5.725018 4.561392 3.760108 2.382859 9.943346 22 C 6.697334 5.783895 4.813419 1.341818 8.904526 23 C 8.414572 7.897196 6.743050 2.314459 7.755391 24 C 8.818180 7.943021 6.938376 1.346084 6.856890 25 C 10.232736 9.239120 8.292570 2.436956 5.391132 26 C 11.221359 10.394979 9.363331 3.717882 4.831603 27 C 12.538889 11.614416 10.629973 4.859302 3.510454 28 C 12.957102 11.809691 10.947335 5.064010 2.593091 29 C 12.117886 10.811531 10.052855 4.218259 3.514326 30 C 10.751893 9.494880 8.706687 2.834884 4.833966 31 C 14.355120 13.154485 12.323476 6.457214 1.168656 32 H 2.150197 2.097621 3.126360 8.879474 16.339797 33 H 2.152696 3.239464 2.129393 6.577158 13.979895 34 H 3.751038 3.883736 3.399851 6.011193 13.484167 35 H 6.133789 5.175081 5.783575 8.091581 14.918049 36 H 6.235865 4.721926 4.189495 2.553823 9.744826 37 H 9.129997 8.787270 7.576699 3.347003 7.681594 38 H 11.057332 10.443546 9.321615 4.070100 5.630789 39 H 13.329110 12.510299 11.475535 5.819798 3.489317 40 H 12.622288 11.165776 10.516173 4.856199 3.495583 41 H 10.167393 8.763019 8.084751 2.471415 5.652094 42 H 4.225336 2.513791 2.056724 4.686902 11.853898 43 H 4.012920 3.254296 2.080364 4.498521 11.717813 11 12 13 14 15 11 C 0.000000 12 C 2.091800 0.000000 13 C 3.469995 2.523960 0.000000 14 C 4.263802 3.233238 1.549323 0.000000 15 C 3.967202 3.618283 2.530960 1.563529 0.000000 16 C 3.887468 3.609227 3.477714 2.562564 1.395066 17 C 4.245185 4.552202 4.610985 3.835766 2.401577 18 C 4.701967 5.385587 5.027979 4.369077 2.808071 19 C 4.720364 5.342291 4.389440 3.834883 2.398406 20 C 4.373533 4.560621 3.170378 2.575807 1.395006 21 C 5.614852 4.626534 2.492487 1.474724 2.473833 22 C 6.772141 5.492393 3.514391 2.568720 3.704843 23 C 8.757068 7.129456 5.526238 4.736777 5.967228 24 C 8.950954 7.562219 5.592244 4.792349 5.880817 25 C 10.303887 8.980209 6.906212 6.157515 7.160525 26 C 11.405672 9.936790 8.008348 7.287188 8.367783 27 C 12.669110 11.259019 9.246348 8.548955 9.571541 28 C 12.942886 11.713547 9.527081 8.843251 9.736268 29 C 11.989240 10.920783 8.626911 7.943974 8.725668 30 C 10.649992 9.554411 7.288847 6.571401 7.391147 31 C 14.309972 13.115646 10.895496 10.234060 11.089677 32 H 1.077892 3.132028 4.453649 5.209334 4.702218 33 H 3.149524 1.076564 2.847668 3.353739 4.041859 34 H 4.016107 3.309268 3.675047 2.774712 2.165402 35 H 5.416941 6.299987 6.086926 5.452119 3.889979 36 H 5.895290 5.248170 2.937381 2.190117 2.691030 37 H 9.579780 7.839082 6.422552 5.680587 6.932098 38 H 11.369280 9.757412 8.032507 7.321121 8.488513 39 H 13.529493 12.033981 10.114366 9.430467 10.497987 40 H 12.385922 11.470142 9.095635 8.443645 9.101680 41 H 9.955456 9.025642 6.677600 5.967761 6.657358 42 H 3.765463 3.345569 1.085616 2.179266 2.839142 43 H 4.137652 2.789327 1.089851 2.149368 3.463761 16 17 18 19 20 16 C 0.000000 17 C 1.388644 0.000000 18 C 2.435672 1.398810 0.000000 19 C 2.762541 2.368352 1.374213 0.000000 20 C 2.401232 2.745153 2.399034 1.366482 0.000000 21 C 3.643918 4.792806 5.084064 4.304615 2.992395 22 C 4.683818 5.888784 6.286649 5.579866 4.317341 23 C 6.707482 7.963933 8.530239 7.945632 6.720878 24 C 6.811055 7.966919 8.309548 7.558187 6.359010 25 C 8.134899 9.220022 9.446578 8.620460 7.477708 26 C 9.261255 10.389751 10.708054 9.942281 8.788395 27 C 10.502433 11.580236 11.811233 10.992987 9.881700 28 C 10.753713 11.736000 11.801514 10.889832 9.849504 29 C 9.806233 10.719515 10.674125 9.701218 8.703799 30 C 8.468295 9.426518 9.446302 8.500632 7.447345 31 C 12.118379 13.061841 13.068714 12.131357 11.134160 32 H 4.518067 4.567721 4.855390 4.982766 4.903014 33 H 3.996126 5.095302 6.068203 6.049933 5.164144 34 H 1.079855 2.133874 3.402195 3.841256 3.392882 35 H 3.402976 2.146775 1.084793 2.170896 3.396622 36 H 4.009810 4.941693 4.927989 3.922505 2.661666 37 H 7.578502 8.849361 9.491309 8.966739 7.752312 38 H 9.283126 10.474383 10.927558 10.253067 9.067549 39 H 11.381356 12.486547 12.776806 11.996448 10.873687 40 H 10.224260 11.044082 10.864068 9.830415 8.917511 41 H 7.794087 8.678725 8.589654 7.582659 6.570830 42 H 3.993966 4.941825 5.059980 4.179386 2.976037 43 H 4.337283 5.564196 6.074925 5.449932 4.189635 21 22 23 24 25 21 C 0.000000 22 C 1.381686 0.000000 23 C 3.801666 2.437138 0.000000 24 C 3.534185 2.227313 1.398752 0.000000 25 C 4.808611 3.602995 2.540826 1.465880 0.000000 26 C 6.025161 4.727414 2.998634 2.501599 1.402867 27 C 7.225507 5.985001 4.382130 3.770391 2.422554 28 C 7.427570 6.335220 5.203119 4.263808 2.798045 29 C 6.484775 5.552395 4.960200 3.755978 2.422797 30 C 5.119028 4.169820 3.790502 2.480441 1.403664 31 C 8.803755 7.744501 6.601359 5.688235 4.222479 32 H 6.525717 7.738695 9.788110 9.932022 11.263946 33 H 4.653872 5.272654 6.593094 7.202959 8.642318 34 H 3.962006 4.791047 6.536108 6.859929 8.247375 35 H 6.130331 7.309923 9.528821 9.278860 10.370572 36 H 1.082315 2.082779 4.465494 3.872972 4.928782 37 H 4.845026 3.497115 1.077836 2.230703 2.924353 38 H 6.197985 4.834388 2.683282 2.733056 2.162547 39 H 8.156379 6.870521 5.032207 4.643759 3.403522 40 H 6.969312 6.195421 5.906183 4.623640 3.404317 41 H 4.493159 3.782947 4.068722 2.670658 2.146006 42 H 2.681253 3.808861 5.955368 5.779789 6.965209 43 H 2.783453 3.418740 5.057278 5.271789 6.584583 26 27 28 29 30 26 C 0.000000 27 C 1.383933 0.000000 28 C 2.411247 1.403680 0.000000 29 C 2.791692 2.430837 1.403794 0.000000 30 C 2.418362 2.791581 2.410965 1.383441 0.000000 31 C 3.712347 2.448489 1.424436 2.450603 3.713320 32 H 12.399589 13.645593 13.867929 12.868269 11.543737 33 H 9.484078 10.834742 11.406304 10.724171 9.358760 34 H 9.263120 10.558155 10.945940 10.107557 8.749236 35 H 11.636369 12.705095 12.646614 11.496313 10.310591 36 H 6.256770 7.332027 7.327860 6.235756 4.935031 37 H 2.856642 4.186987 5.243604 5.287915 4.305930 38 H 1.081687 2.127694 3.385580 3.873321 3.404807 39 H 2.144265 1.080873 2.155924 3.409002 3.872430 40 H 3.872811 3.409018 2.155904 1.081145 2.144354 41 H 3.393589 3.872453 3.395180 2.143280 1.080968 42 H 8.150681 9.301922 9.433662 8.435021 7.151526 43 H 7.568448 8.823660 9.211908 8.428297 7.106607 31 32 33 34 35 31 C 0.000000 32 H 15.220523 0.000000 33 H 12.819031 4.162272 0.000000 34 H 12.337251 4.732443 3.458107 0.000000 35 H 13.879970 5.388080 7.011203 4.274102 0.000000 36 H 8.642578 6.705503 5.446262 4.564186 5.920349 37 H 6.568468 10.628724 7.195977 7.304207 10.482693 38 H 4.574047 12.395483 9.200026 9.159524 11.880740 39 H 2.668787 14.526390 11.543488 11.371224 13.676108 40 H 2.671715 13.212820 11.360153 10.622814 11.631697 41 H 4.590744 10.801360 8.941307 8.183799 9.433226 42 H 10.752909 4.607159 3.832010 4.424778 6.080602 43 H 10.583146 5.164778 2.769760 4.338218 7.141572 36 37 38 39 40 36 H 0.000000 37 H 5.540308 0.000000 38 H 6.602286 2.173952 0.000000 39 H 8.329393 4.625152 2.451985 0.000000 40 H 6.563267 6.312726 4.954410 4.300070 0.000000 41 H 4.129406 4.793985 4.294433 4.953321 2.477351 42 H 2.716518 6.911276 8.305325 10.221691 8.791934 43 H 3.391067 5.861371 7.503666 9.629252 8.981777 41 42 43 41 H 0.000000 42 H 6.439594 0.000000 43 H 6.625794 1.776662 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3499964 0.0571266 0.0541889 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2810.8976967534 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-28350.chk" B after Tr= 0.022906 -0.006247 0.003220 Rot= 0.999999 -0.000079 0.000086 -0.001092 Ang= -0.13 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36666048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3193 1316. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1748 564. Restarting incremental Fock formation. Error on total polarization charges = 0.00473 SCF Done: E(RM06L) = -1754.60159461 A.U. after 22 cycles NFock= 22 Conv=0.59D-09 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000699083 -0.000522828 -0.001297898 2 9 -0.000050829 0.000724079 0.000734027 3 9 0.002087268 0.002887973 -0.002387194 4 8 0.006439717 0.001260976 -0.000150665 5 1 -0.006745004 -0.000521147 -0.000521376 6 7 0.000062062 -0.001437550 0.000459748 7 7 -0.000437713 0.002320361 0.001294361 8 7 0.000628410 0.002004057 -0.000724919 9 7 -0.000197702 -0.000761334 0.001097852 10 7 0.000051851 -0.000067736 -0.000236775 11 6 -0.001001920 -0.003727169 0.005973772 12 6 0.001005201 0.002743997 -0.004702046 13 6 -0.002122908 -0.000635109 -0.003207242 14 6 -0.001400771 0.001323075 0.000323368 15 6 0.000327747 0.001139669 0.000527836 16 6 -0.000464650 0.001780145 0.000337942 17 6 0.000188587 0.000081770 -0.000986141 18 6 0.001404233 -0.001632897 0.001603396 19 6 -0.000451767 -0.000982356 -0.000339282 20 6 -0.000111991 -0.000871327 -0.000651320 21 6 -0.000345903 -0.003384375 0.002481407 22 6 0.000775866 0.000231577 -0.000952459 23 6 -0.000432604 0.002326131 -0.000536222 24 6 0.000012593 0.000270479 0.000148281 25 6 0.000126963 -0.000101419 -0.000305219 26 6 -0.000363657 0.003081391 0.000051347 27 6 0.000189124 0.002247832 -0.002074492 28 6 -0.000110297 0.000103572 0.000438259 29 6 0.000365312 -0.003269501 -0.000025107 30 6 -0.000004482 -0.002114352 0.001081854 31 6 -0.000231904 0.000256468 0.000945848 32 1 0.000272608 0.000893299 -0.001846079 33 1 -0.000326276 -0.002597611 0.000783496 34 1 0.000308128 -0.002608458 0.000097366 35 1 -0.001138617 0.001042235 -0.001602103 36 1 -0.000604299 -0.000253160 0.001068628 37 1 -0.000298256 -0.001977066 0.001633286 38 1 0.000395158 -0.002601154 -0.000487713 39 1 -0.000289122 -0.001402224 0.002175589 40 1 -0.000401488 0.002378961 0.000633671 41 1 0.000297955 0.001326207 -0.002185089 42 1 0.000438188 0.002572599 -0.000095753 43 1 0.001456104 -0.001528078 0.001423762 ------------------------------------------------------------------- Cartesian Forces: Max 0.006745004 RMS 0.001710796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008301988 RMS 0.001537144 Search for a local minimum. Step number 3 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 9.79D-04 DEPred=-2.41D-04 R=-4.06D+00 Trust test=-4.06D+00 RLast= 2.87D-01 DXMaxT set to 1.50D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.01010 0.01106 0.01162 0.01220 Eigenvalues --- 0.01394 0.01461 0.01508 0.01570 0.01695 Eigenvalues --- 0.01753 0.01753 0.01800 0.01829 0.01926 Eigenvalues --- 0.02010 0.02044 0.02050 0.02122 0.02131 Eigenvalues --- 0.02139 0.02164 0.02172 0.02172 0.02181 Eigenvalues --- 0.02186 0.02209 0.02212 0.02215 0.02263 Eigenvalues --- 0.02283 0.02317 0.02419 0.02446 0.02473 Eigenvalues --- 0.02515 0.03181 0.04426 0.05528 0.06438 Eigenvalues --- 0.07031 0.07514 0.09302 0.12717 0.15316 Eigenvalues --- 0.15981 0.15987 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16010 0.16071 Eigenvalues --- 0.16869 0.18994 0.20097 0.22003 0.22109 Eigenvalues --- 0.22180 0.22974 0.23471 0.23511 0.23630 Eigenvalues --- 0.23676 0.24134 0.24535 0.24830 0.24934 Eigenvalues --- 0.24976 0.24986 0.24991 0.24999 0.25000 Eigenvalues --- 0.25492 0.26360 0.26571 0.27748 0.30790 Eigenvalues --- 0.34172 0.34414 0.34770 0.34847 0.35036 Eigenvalues --- 0.35137 0.35151 0.35166 0.35299 0.35378 Eigenvalues --- 0.35528 0.35586 0.35633 0.36261 0.37270 Eigenvalues --- 0.39550 0.41405 0.41630 0.41897 0.42283 Eigenvalues --- 0.43413 0.43914 0.44190 0.45135 0.45183 Eigenvalues --- 0.46026 0.46225 0.46669 0.46896 0.48380 Eigenvalues --- 0.48429 0.49062 0.50308 0.51251 0.51622 Eigenvalues --- 0.53124 0.53657 0.54201 0.55468 0.56225 Eigenvalues --- 0.58429 0.61882 1.22429 RFO step: Lambda=-9.59576558D-05 EMin= 2.31801334D-03 Quartic linear search produced a step of -0.82597. Iteration 1 RMS(Cart)= 0.06005274 RMS(Int)= 0.00163537 Iteration 2 RMS(Cart)= 0.00269370 RMS(Int)= 0.00000601 Iteration 3 RMS(Cart)= 0.00000483 RMS(Int)= 0.00000544 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38197 0.00046 0.00422 -0.00155 0.00266 3.38463 R2 3.20190 0.00158 0.00637 -0.00110 0.00526 3.20716 R3 2.54602 -0.00090 -0.00388 0.00108 -0.00280 2.54323 R4 2.58011 0.00080 -0.00468 0.00219 -0.00249 2.57762 R5 1.81398 0.00671 0.01077 -0.00007 0.01070 1.82468 R6 2.68133 -0.00064 0.00397 -0.00259 0.00138 2.68271 R7 2.57323 -0.00061 -0.00101 -0.00006 -0.00106 2.57216 R8 2.49903 -0.00327 -0.00394 -0.00059 -0.00453 2.49450 R9 2.57467 -0.00210 0.00053 -0.00185 -0.00132 2.57335 R10 2.50366 -0.00004 -0.00088 0.00029 -0.00058 2.50307 R11 2.55257 0.00186 0.00278 0.00031 0.00309 2.55565 R12 2.72641 -0.00116 -0.00287 0.00015 -0.00272 2.72369 R13 2.53567 0.00064 -0.00140 0.00098 -0.00042 2.53525 R14 2.54373 -0.00040 0.00078 -0.00057 0.00022 2.54395 R15 2.20844 -0.00025 -0.00022 0.00002 -0.00020 2.20824 R16 2.03692 0.00207 0.00511 -0.00006 0.00505 2.04197 R17 2.03441 0.00266 0.00605 0.00014 0.00619 2.04060 R18 2.92780 0.00015 -0.00066 0.00075 0.00009 2.92788 R19 2.05152 0.00254 0.00528 -0.00033 0.00495 2.05647 R20 2.05952 0.00253 0.00606 0.00028 0.00634 2.06586 R21 2.95464 0.00159 -0.00091 0.00164 0.00073 2.95537 R22 2.78682 0.00187 0.00088 0.00014 0.00102 2.78784 R23 2.63629 0.00088 0.00090 0.00055 0.00145 2.63774 R24 2.63618 0.00225 0.00042 0.00050 0.00091 2.63709 R25 2.62416 -0.00020 0.00037 -0.00027 0.00010 2.62425 R26 2.04063 0.00261 0.00526 0.00020 0.00546 2.04609 R27 2.64337 -0.00170 0.00005 -0.00135 -0.00130 2.64207 R28 2.59689 -0.00080 -0.00453 0.00137 -0.00316 2.59373 R29 2.04996 0.00222 0.00495 0.00028 0.00523 2.05519 R30 2.58228 0.00027 -0.00182 0.00081 -0.00101 2.58126 R31 2.61101 0.00028 0.00143 -0.00037 0.00106 2.61206 R32 2.04528 -0.00011 0.00383 -0.00019 0.00364 2.04892 R33 2.64326 -0.00017 -0.00269 0.00096 -0.00173 2.64153 R34 2.03681 0.00257 0.00563 0.00032 0.00595 2.04277 R35 2.77011 -0.00005 -0.00018 0.00001 -0.00018 2.76994 R36 2.65104 -0.00017 -0.00050 0.00009 -0.00041 2.65063 R37 2.65254 -0.00080 -0.00059 -0.00048 -0.00107 2.65148 R38 2.61525 0.00087 0.00048 0.00052 0.00100 2.61625 R39 2.04409 0.00267 0.00629 0.00019 0.00648 2.05057 R40 2.65257 -0.00046 -0.00034 -0.00026 -0.00060 2.65197 R41 2.04255 0.00258 0.00591 0.00025 0.00616 2.04872 R42 2.65279 -0.00021 -0.00030 -0.00004 -0.00035 2.65244 R43 2.69179 0.00075 0.00085 0.00034 0.00120 2.69299 R44 2.61432 0.00101 0.00077 0.00051 0.00128 2.61561 R45 2.04307 0.00248 0.00580 0.00018 0.00599 2.04906 R46 2.04273 0.00254 0.00548 0.00041 0.00589 2.04862 A1 1.54868 -0.00006 -0.00143 0.00059 -0.00087 1.54781 A2 1.89506 -0.00130 -0.00869 0.00110 -0.00759 1.88747 A3 1.78700 -0.00192 -0.00263 -0.00298 -0.00562 1.78138 A4 1.77914 -0.00272 -0.00303 -0.00349 -0.00652 1.77262 A5 1.91443 0.00087 -0.00078 0.00206 0.00128 1.91571 A6 2.10463 -0.00158 -0.00398 -0.00098 -0.00495 2.09968 A7 2.25525 0.00071 0.00388 -0.00067 0.00322 2.25847 A8 1.95336 0.00081 0.00218 0.00006 0.00223 1.95559 A9 2.01625 0.00312 0.00446 0.00394 0.00840 2.02465 A10 2.15021 -0.00163 -0.00290 -0.00182 -0.00473 2.14548 A11 2.11669 -0.00149 -0.00156 -0.00212 -0.00368 2.11301 A12 1.92781 0.00065 0.00196 0.00046 0.00241 1.93022 A13 2.22217 -0.00095 -0.00376 -0.00067 -0.00442 2.21775 A14 2.13319 0.00030 0.00181 0.00020 0.00201 2.13520 A15 1.94549 0.00130 0.00322 -0.00069 0.00253 1.94801 A16 1.88563 -0.00074 -0.00380 -0.00148 -0.00528 1.88035 A17 1.91412 -0.00037 -0.00011 0.00053 0.00041 1.91454 A18 1.92610 -0.00056 -0.00054 -0.00053 -0.00108 1.92503 A19 1.88123 0.00005 0.00047 0.00176 0.00223 1.88347 A20 1.91127 0.00031 0.00078 0.00044 0.00123 1.91250 A21 1.81852 0.00254 -0.00058 0.00014 -0.00043 1.81809 A22 1.94242 -0.00223 -0.00413 -0.00194 -0.00606 1.93636 A23 1.96297 -0.00307 -0.00608 -0.00336 -0.00943 1.95355 A24 1.89879 -0.00277 -0.00136 0.00136 -0.00002 1.89877 A25 1.93724 -0.00023 0.00656 -0.00013 0.00642 1.94365 A26 1.90219 0.00545 0.00540 0.00383 0.00921 1.91140 A27 2.09299 -0.00696 -0.00183 -0.00307 -0.00489 2.08810 A28 2.11115 0.00830 -0.00039 0.00482 0.00444 2.11559 A29 2.07303 -0.00142 0.00133 -0.00173 -0.00039 2.07263 A30 2.08127 0.00140 0.00305 0.00015 0.00322 2.08448 A31 2.12152 -0.00099 -0.00021 0.00020 -0.00000 2.12151 A32 2.07886 -0.00038 -0.00341 -0.00018 -0.00358 2.07528 A33 2.06822 0.00050 0.00254 -0.00027 0.00227 2.07049 A34 2.08831 -0.00030 0.00014 -0.00052 -0.00038 2.08793 A35 2.12591 -0.00021 -0.00285 0.00071 -0.00215 2.12376 A36 2.04747 -0.00029 -0.00441 0.00114 -0.00327 2.04420 A37 2.07840 0.00017 0.00271 -0.00079 0.00192 2.08033 A38 2.15627 0.00012 0.00161 -0.00033 0.00127 2.15755 A39 2.13226 0.00178 0.01215 -0.00303 0.00911 2.14138 A40 2.06504 0.00441 0.00435 0.00112 0.00548 2.07052 A41 2.11249 -0.00324 0.00458 -0.00384 0.00075 2.11324 A42 2.10435 -0.00129 -0.00955 0.00274 -0.00682 2.09754 A43 2.23574 -0.00228 -0.00053 -0.00213 -0.00266 2.23308 A44 2.04244 0.00239 0.00249 0.00084 0.00333 2.04577 A45 2.00474 -0.00010 -0.00187 0.00128 -0.00058 2.00416 A46 1.96619 -0.00055 -0.00091 -0.00008 -0.00099 1.96520 A47 2.18489 -0.00006 -0.00047 -0.00064 -0.00111 2.18378 A48 2.13044 0.00063 0.00160 0.00075 0.00236 2.13280 A49 1.95012 -0.00002 0.00027 -0.00004 0.00021 1.95033 A50 2.09840 0.00021 0.00107 -0.00010 0.00097 2.09937 A51 2.23462 -0.00018 -0.00135 0.00021 -0.00114 2.23348 A52 2.00620 -0.00017 -0.00011 -0.00036 -0.00048 2.00572 A53 2.09580 -0.00060 -0.00262 0.00038 -0.00224 2.09357 A54 2.18117 0.00077 0.00273 -0.00003 0.00270 2.18387 A55 2.11835 0.00115 0.00335 0.00031 0.00366 2.12201 A56 2.08765 -0.00069 -0.00124 -0.00048 -0.00173 2.08592 A57 2.07718 -0.00046 -0.00210 0.00017 -0.00193 2.07525 A58 2.10753 0.00029 0.00130 -0.00010 0.00121 2.10873 A59 2.10243 -0.00027 -0.00149 0.00012 -0.00137 2.10105 A60 2.07323 -0.00002 0.00019 -0.00002 0.00017 2.07339 A61 2.09022 0.00037 0.00164 -0.00013 0.00151 2.09173 A62 2.10153 0.00016 0.00077 0.00019 0.00097 2.10250 A63 2.09143 -0.00052 -0.00241 -0.00006 -0.00247 2.08896 A64 2.09367 -0.00088 -0.00366 0.00020 -0.00346 2.09021 A65 2.09333 0.00037 0.00152 -0.00007 0.00145 2.09478 A66 2.09618 0.00052 0.00214 -0.00013 0.00201 2.09819 A67 2.09028 0.00063 0.00265 -0.00010 0.00254 2.09282 A68 2.09086 -0.00057 -0.00269 0.00001 -0.00267 2.08819 A69 2.10204 -0.00005 0.00004 0.00009 0.00013 2.10217 A70 2.10749 0.00005 0.00017 -0.00004 0.00013 2.10762 A71 2.07519 -0.00041 -0.00258 0.00018 -0.00241 2.07279 A72 2.10050 0.00036 0.00241 -0.00014 0.00227 2.10278 A73 3.14008 0.00003 0.00041 -0.00109 -0.00067 3.13941 A74 3.14179 -0.00000 0.00001 -0.00044 -0.00043 3.14136 D1 -0.01753 0.00020 -0.00040 0.00997 0.00956 -0.00797 D2 3.06292 0.00042 0.00401 0.01053 0.01453 3.07746 D3 0.00836 -0.00018 0.00086 -0.01054 -0.00968 -0.00132 D4 3.14043 -0.00011 -0.00076 -0.00335 -0.00410 3.13632 D5 -2.99482 0.00124 0.00577 -0.00088 0.00490 -2.98992 D6 -0.95143 -0.00166 0.00187 -0.00013 0.00173 -0.94970 D7 1.18871 0.00156 0.00147 0.00098 0.00246 1.19117 D8 0.00321 0.00005 0.00001 0.00227 0.00228 0.00549 D9 3.13483 0.00008 0.00039 0.00116 0.00155 3.13638 D10 -0.01224 -0.00007 -0.00077 -0.00213 -0.00289 -0.01512 D11 3.13514 -0.00011 -0.00262 -0.00036 -0.00298 3.13216 D12 -0.01408 -0.00004 -0.00111 -0.00003 -0.00115 -0.01523 D13 -3.02555 -0.00011 0.00471 -0.00294 0.00179 -3.02376 D14 0.00674 0.00000 0.00071 -0.00141 -0.00070 0.00604 D15 -3.12509 -0.00002 0.00035 -0.00033 0.00002 -3.12507 D16 0.01746 0.00011 0.00129 0.00150 0.00279 0.02025 D17 -3.12957 0.00014 0.00302 -0.00017 0.00285 -3.12672 D18 3.01437 -0.00003 -0.00605 0.00473 -0.00131 3.01306 D19 -0.13267 0.00001 -0.00432 0.00307 -0.00125 -0.13391 D20 1.72280 -0.00039 -0.01148 0.00148 -0.01000 1.71279 D21 -0.39627 -0.00002 -0.01029 0.00354 -0.00675 -0.40302 D22 -2.47844 0.00025 -0.00892 0.00358 -0.00534 -2.48379 D23 -1.26044 -0.00044 -0.00378 -0.00228 -0.00606 -1.26651 D24 2.90368 -0.00007 -0.00259 -0.00022 -0.00281 2.90087 D25 0.82150 0.00020 -0.00123 -0.00018 -0.00140 0.82010 D26 0.02195 -0.00015 -0.00015 -0.00646 -0.00662 0.01533 D27 -3.06068 -0.00033 -0.00434 -0.00695 -0.01129 -3.07198 D28 -0.01587 0.00000 0.00084 -0.00174 -0.00091 -0.01677 D29 3.13004 0.00008 0.00156 0.00128 0.00284 3.13288 D30 1.18429 0.00022 -0.00423 0.03059 0.02635 1.21064 D31 -0.88912 0.00278 0.00149 0.03211 0.03360 -0.85552 D32 -2.98203 -0.00204 -0.00838 0.02659 0.01821 -2.96382 D33 -3.00354 -0.00023 -0.00728 0.02792 0.02064 -2.98290 D34 1.20624 0.00233 -0.00156 0.02944 0.02788 1.23412 D35 -0.88667 -0.00249 -0.01143 0.02392 0.01250 -0.87418 D36 -0.91710 -0.00014 -0.00635 0.02922 0.02287 -0.89423 D37 -2.99050 0.00242 -0.00063 0.03074 0.03011 -2.96040 D38 1.19977 -0.00240 -0.01050 0.02523 0.01472 1.21449 D39 -0.17471 0.00151 0.08782 -0.01096 0.07686 -0.09785 D40 3.08604 0.00239 0.09602 -0.01109 0.08494 -3.11221 D41 1.81920 0.00174 0.08409 -0.01106 0.07302 1.89222 D42 -1.20324 0.00262 0.09230 -0.01119 0.08110 -1.12214 D43 -2.34946 0.00309 0.09458 -0.00807 0.08652 -2.26294 D44 0.91129 0.00397 0.10278 -0.00820 0.09460 1.00589 D45 0.21208 0.00086 0.00801 -0.00231 0.00570 0.21778 D46 -2.95572 0.00095 0.01281 -0.00223 0.01059 -2.94514 D47 -1.81759 -0.00024 0.00834 -0.00028 0.00806 -1.80953 D48 1.29779 -0.00015 0.01314 -0.00020 0.01295 1.31074 D49 2.37471 -0.00016 0.00241 -0.00433 -0.00193 2.37278 D50 -0.79309 -0.00007 0.00722 -0.00425 0.00296 -0.79014 D51 -3.03958 -0.00038 0.00489 -0.00119 0.00368 -3.03590 D52 0.04179 0.00000 -0.00529 0.00213 -0.00318 0.03861 D53 -0.01456 -0.00057 -0.00326 -0.00061 -0.00386 -0.01841 D54 3.06682 -0.00018 -0.01344 0.00271 -0.01072 3.05610 D55 -0.01566 0.00161 0.00733 0.00022 0.00754 -0.00812 D56 3.07155 -0.00078 -0.00385 0.00045 -0.00341 3.06814 D57 -3.03943 0.00286 0.01567 0.00018 0.01586 -3.02357 D58 0.04778 0.00047 0.00449 0.00042 0.00491 0.05268 D59 -3.14152 0.00049 0.00379 0.00258 0.00637 -3.13515 D60 -0.04148 0.00012 -0.00068 0.00030 -0.00038 -0.04186 D61 0.05880 0.00014 0.01360 -0.00067 0.01293 0.07174 D62 -3.12434 -0.00023 0.00913 -0.00296 0.00618 -3.11816 D63 -3.12057 0.00000 -0.00163 -0.00196 -0.00359 -3.12416 D64 0.06830 -0.00027 0.00042 -0.00237 -0.00195 0.06635 D65 0.06304 0.00035 0.00282 0.00035 0.00317 0.06622 D66 -3.03127 0.00009 0.00488 -0.00006 0.00481 -3.02646 D67 -0.02924 -0.00043 -0.00151 -0.00058 -0.00208 -0.03133 D68 3.06277 -0.00015 -0.00364 -0.00016 -0.00380 3.05898 D69 3.06007 -0.00223 -0.01371 0.00059 -0.01311 3.04697 D70 -0.02564 -0.00002 -0.00220 0.00018 -0.00203 -0.02767 D71 0.03468 0.00012 0.00286 0.00129 0.00415 0.03883 D72 3.10969 0.00031 0.00759 0.00187 0.00946 3.11914 D73 -3.08118 0.00000 -0.00190 0.00122 -0.00069 -3.08187 D74 -0.00618 0.00020 0.00282 0.00179 0.00461 -0.00156 D75 0.00218 0.00015 -0.00120 0.00956 0.00837 0.01055 D76 3.13921 0.00006 -0.00198 0.00637 0.00438 -3.13959 D77 -3.12896 0.00006 0.00056 0.00168 0.00225 -3.12672 D78 0.00807 -0.00002 -0.00022 -0.00152 -0.00174 0.00633 D79 -3.11352 -0.00003 -0.00154 -0.00063 -0.00218 -3.11570 D80 0.02542 0.00000 -0.00065 -0.00041 -0.00106 0.02436 D81 0.03284 0.00006 -0.00073 0.00272 0.00199 0.03483 D82 -3.11140 0.00009 0.00016 0.00294 0.00311 -3.10829 D83 3.14001 0.00003 0.00114 0.00004 0.00118 3.14119 D84 0.00181 0.00003 0.00096 0.00004 0.00099 0.00281 D85 0.00105 0.00000 0.00025 -0.00019 0.00006 0.00111 D86 -3.13715 -0.00000 0.00007 -0.00019 -0.00012 -3.13727 D87 -3.13982 -0.00004 -0.00113 -0.00021 -0.00134 -3.14117 D88 0.00132 -0.00002 -0.00095 -0.00001 -0.00096 0.00036 D89 -0.00081 -0.00001 -0.00026 0.00001 -0.00024 -0.00106 D90 3.14033 0.00001 -0.00008 0.00022 0.00014 3.14047 D91 -0.00071 0.00001 0.00002 0.00019 0.00021 -0.00049 D92 -3.14069 -0.00001 -0.00018 0.00004 -0.00014 -3.14083 D93 3.13754 0.00001 0.00020 0.00019 0.00039 3.13793 D94 -0.00244 0.00000 -0.00000 0.00004 0.00004 -0.00240 D95 0.00012 -0.00001 -0.00029 -0.00002 -0.00031 -0.00019 D96 -3.14033 -0.00002 -0.00045 -0.00008 -0.00053 -3.14086 D97 3.14011 0.00000 -0.00009 0.00013 0.00004 3.14015 D98 -0.00034 -0.00001 -0.00025 0.00008 -0.00018 -0.00052 D99 0.00011 0.00001 0.00028 -0.00016 0.00013 0.00024 D100 -3.14097 -0.00001 0.00001 -0.00014 -0.00013 -3.14110 D101 3.14056 0.00001 0.00045 -0.00010 0.00035 3.14091 D102 -0.00052 -0.00000 0.00018 -0.00009 0.00009 -0.00043 D103 0.00024 0.00001 -0.00001 0.00016 0.00015 0.00039 D104 -3.14089 -0.00001 -0.00019 -0.00005 -0.00024 -3.14113 D105 3.14132 0.00002 0.00027 0.00015 0.00041 -3.14146 D106 0.00019 -0.00000 0.00008 -0.00006 0.00002 0.00021 Item Value Threshold Converged? Maximum Force 0.008302 0.000002 NO RMS Force 0.001537 0.000001 NO Maximum Displacement 0.366349 0.000006 NO RMS Displacement 0.060499 0.000004 NO Predicted change in Energy=-1.557301D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.205393 5.351441 7.786272 2 9 0 0.056685 7.334638 1.079407 3 9 0 2.838435 10.173411 4.815250 4 8 0 2.572261 5.931427 5.066460 5 1 0 1.621285 5.764662 5.079874 6 7 0 4.903006 6.217732 1.608203 7 7 0 4.783856 8.242984 2.643685 8 7 0 4.639537 7.228847 3.540952 9 7 0 1.787850 7.730669 8.795924 10 7 0 0.050927 9.115678 16.073348 11 6 0 4.941704 7.574831 1.510927 12 6 0 4.699097 6.039402 2.900139 13 6 0 4.294218 7.513634 4.911003 14 6 0 2.776818 7.332671 5.166532 15 6 0 1.984253 8.094221 4.054005 16 6 0 1.307397 7.370851 3.070671 17 6 0 0.711540 8.047456 2.014436 18 6 0 0.728370 9.443137 1.933541 19 6 0 1.429005 10.117680 2.902032 20 6 0 2.060872 9.482342 3.933001 21 6 0 2.389183 7.852832 6.491513 22 6 0 2.106703 7.133600 7.637598 23 6 0 1.818510 5.506468 9.431457 24 6 0 1.637364 6.843414 9.797115 25 6 0 1.298151 7.310783 11.144346 26 6 0 1.163423 6.419379 12.218907 27 6 0 0.842986 6.878145 13.485235 28 6 0 0.649974 8.251070 13.702601 29 6 0 0.783365 9.151186 12.633900 30 6 0 1.103951 8.681612 11.371951 31 6 0 0.320909 8.727460 15.004749 32 1 0 5.100829 8.092371 0.575806 33 1 0 4.593928 5.098045 3.418636 34 1 0 1.286678 6.288323 3.076992 35 1 0 0.158501 9.935952 1.149215 36 1 0 2.331007 8.929669 6.603832 37 1 0 1.736010 4.628822 10.057125 38 1 0 1.312285 5.354778 12.070795 39 1 0 0.740983 6.184082 14.311806 40 1 0 0.634270 10.211634 12.804067 41 1 0 1.209684 9.368627 10.540042 42 1 0 4.592943 8.538573 5.121997 43 1 0 4.830854 6.831459 5.575650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.316560 0.000000 3 F 5.699045 5.454658 0.000000 4 O 2.805059 4.918710 4.257745 0.000000 5 H 2.799379 4.573460 4.581327 0.965581 0.000000 6 N 6.796773 5.001393 5.494999 4.180178 4.798694 7 N 6.438610 5.061442 3.496700 4.013014 4.698824 8 N 5.241417 5.203165 3.679439 2.878212 3.690795 9 N 2.618104 7.918233 4.787116 4.214437 4.207370 10 N 9.353440 15.099351 11.646191 11.732356 11.599647 11 C 7.197973 4.909920 4.700523 4.577865 5.199931 12 C 5.528666 5.152154 4.921356 3.037768 3.781488 13 C 4.159981 5.715754 3.033626 2.343647 3.198748 14 C 3.333893 4.909553 2.863040 1.419628 1.949723 15 C 4.636978 3.625013 2.373216 2.459369 2.571187 16 C 5.207812 2.351749 3.638953 2.766766 2.591383 17 C 6.543256 1.345817 4.109493 4.153880 3.928829 18 C 7.292327 2.372019 3.645534 5.054426 4.922183 19 C 6.868451 3.598687 2.376973 4.849382 4.871215 20 C 5.650923 4.095411 1.364018 3.762346 3.915316 21 C 2.822612 5.916076 2.897719 2.399186 2.634928 22 C 1.791071 6.874071 4.212070 2.876233 2.941356 23 C 1.697158 8.729431 6.643039 4.449936 4.363695 24 C 2.567515 8.873460 6.111500 4.907633 4.839043 25 C 3.992339 10.141243 7.115095 6.361343 6.266796 26 C 4.677012 11.231697 8.468326 7.306191 7.183598 27 C 6.055176 12.439101 9.487320 8.646528 8.514440 28 C 6.769795 12.670314 9.352527 9.146522 9.026466 29 C 6.321371 11.718968 8.148592 8.416244 8.320695 30 C 5.016005 10.433004 6.944366 7.034108 6.954601 31 C 8.188724 13.997318 10.595027 10.566740 10.438980 32 H 8.239360 5.125540 5.236606 5.588318 6.149152 33 H 4.984532 5.573231 5.549021 2.738062 3.469970 34 H 4.888672 2.568657 4.530276 2.395430 2.097074 35 H 8.322142 2.604242 4.547335 6.099777 5.915191 36 H 3.770631 6.183521 2.236829 3.378043 3.583772 37 H 2.428842 9.525807 7.709414 5.225212 5.106498 38 H 4.376619 11.238638 8.842584 7.140083 7.009741 39 H 6.739465 13.299941 10.511833 9.428353 9.283287 40 H 7.160180 12.086288 8.287400 9.052434 8.967325 41 H 4.971164 9.745262 6.006143 6.605381 6.555259 42 H 4.791301 6.194322 2.417661 3.299007 4.065354 43 H 3.737693 6.577391 3.964415 2.484064 3.418359 6 7 8 9 10 6 N 0.000000 7 N 2.277732 0.000000 8 N 2.197109 1.361760 0.000000 9 N 7.978504 6.862111 5.999890 0.000000 10 N 15.530010 14.265976 13.478740 7.608945 0.000000 11 C 1.361131 1.324570 2.081349 7.939916 15.438848 12 C 1.320030 2.220073 1.352393 6.789406 14.303930 13 C 3.599788 2.431548 1.441315 4.628347 12.048652 14 C 4.292490 3.349869 2.474472 3.782717 11.382805 15 C 4.245266 3.138297 2.839477 4.759889 12.216617 16 C 4.049309 3.609529 3.368158 5.756633 13.179254 17 C 4.591439 4.125281 4.292964 6.873673 14.114904 18 C 5.285515 4.288547 4.773267 7.151737 14.159813 19 C 5.380732 3.851786 4.365902 6.369031 13.281064 20 C 4.913257 3.257758 3.446949 5.175994 12.311066 21 C 5.730583 4.548896 3.762880 2.384709 9.943530 22 C 6.709079 5.773825 4.817347 1.341595 8.905994 23 C 8.439391 7.896559 6.754467 2.313420 7.763084 24 C 8.838223 7.939192 6.949906 1.346199 6.860835 25 C 10.253184 9.234738 8.305612 2.435405 5.395208 26 C 11.252208 10.397978 9.383257 3.718360 4.833673 27 C 12.569161 11.616043 10.650144 4.858930 3.511729 28 C 12.980648 11.806298 10.964519 5.063700 2.593616 29 C 12.130235 10.799684 10.062165 4.213896 3.516750 30 C 10.762635 9.482443 8.714095 2.829828 4.837397 31 C 14.379215 13.150990 12.341598 6.457168 1.168549 32 H 2.149243 2.097445 3.122587 8.870005 16.331640 33 H 2.151022 3.244574 2.134797 6.612111 14.032889 34 H 3.903864 4.029727 3.513048 5.919267 13.357631 35 H 6.045342 5.147183 5.755738 8.123437 14.947046 36 H 6.239079 4.708585 4.195634 2.556929 9.741924 37 H 9.161812 8.792646 7.592833 3.348847 7.691965 38 H 11.095216 10.452940 9.345639 4.073795 5.635231 39 H 13.368063 12.519144 11.502242 5.823471 3.489049 40 H 12.630152 11.150247 10.523521 4.852952 3.497086 41 H 10.165949 8.740380 8.082686 2.461529 5.658991 42 H 4.222463 2.503169 2.053597 4.692440 11.869922 43 H 4.015285 3.254387 2.081950 4.520909 11.758700 11 12 13 14 15 11 C 0.000000 12 C 2.084780 0.000000 13 C 3.461719 2.526037 0.000000 14 C 4.255446 3.241024 1.549369 0.000000 15 C 3.934912 3.595006 2.531296 1.563916 0.000000 16 C 3.960126 3.647666 3.511169 2.559939 1.395831 17 C 4.286162 4.551633 4.637957 3.835622 2.404544 18 C 4.628321 5.318495 5.030261 4.370632 2.809481 19 C 4.554154 5.227415 4.361934 3.834167 2.393685 20 C 4.219507 4.458797 3.133709 2.579779 1.395489 21 C 5.603471 4.639203 2.498445 1.475264 2.482676 22 C 6.765207 5.510109 3.516244 2.568045 3.712132 23 C 8.761693 7.158206 5.531035 4.737400 5.970002 24 C 8.950674 7.588737 5.601979 4.793750 5.887968 25 C 10.302814 9.008319 6.918970 6.158020 7.166411 26 C 11.413646 9.974207 8.025256 7.291991 8.375230 27 C 12.675525 11.296785 9.264573 8.552610 9.577548 28 C 12.942688 11.746492 9.545498 8.844852 9.741679 29 C 11.979033 10.943595 8.640070 7.939927 8.727766 30 C 10.639225 9.574860 7.299714 6.566990 7.394072 31 C 14.309561 13.149744 10.915323 10.235597 11.094436 32 H 1.080564 3.127074 4.447413 5.201243 4.670215 33 H 3.145595 1.079839 2.855181 3.369063 4.023825 34 H 4.179339 3.426054 3.729649 2.770804 2.168510 35 H 5.346472 6.234249 6.092851 5.456326 3.893989 36 H 5.881243 5.261069 2.953815 2.194307 2.705518 37 H 9.591296 7.873505 6.430330 5.684364 6.935998 38 H 11.384733 9.800008 8.050790 7.329787 8.498530 39 H 13.544104 12.079477 10.137470 9.439276 10.507942 40 H 12.371004 11.489915 9.109055 8.438654 9.103267 41 H 9.933308 9.034814 6.681424 5.956143 6.655279 42 H 3.753700 3.345711 1.088235 2.180480 2.853649 43 H 4.133626 2.793399 1.093205 2.153522 3.465993 16 17 18 19 20 16 C 0.000000 17 C 1.388695 0.000000 18 C 2.433660 1.398124 0.000000 19 C 2.754687 2.363982 1.372542 0.000000 20 C 2.402026 2.749634 2.403110 1.365946 0.000000 21 C 3.620045 4.785037 5.105142 4.351534 3.051077 22 C 4.642413 5.865285 6.306348 5.638226 4.386653 23 C 6.648064 7.917967 8.538413 8.003023 6.789648 24 C 6.755155 7.929500 8.331904 7.635863 6.444465 25 C 8.073904 9.178348 9.471563 8.708131 7.569737 26 C 9.198708 10.343406 10.729451 10.027567 8.879379 27 C 10.436550 11.530993 11.833594 11.083420 9.975483 28 C 10.688542 11.690101 11.829536 10.988330 9.947449 29 C 9.741640 10.676910 10.704482 9.801031 8.800416 30 C 8.406589 9.387185 9.476527 8.596946 7.542867 31 C 12.051380 13.013963 13.097125 12.232594 11.233028 32 H 4.597289 4.619256 4.773511 4.795362 4.737522 33 H 4.010987 5.073829 6.002321 5.956539 5.089499 34 H 1.082744 2.134094 3.401769 3.835993 3.396157 35 H 3.404659 2.149622 1.087560 2.172458 3.402094 36 H 3.995112 4.946062 4.964243 3.991028 2.740759 37 H 7.517511 8.798946 9.496609 9.023147 7.820939 38 H 9.223167 10.427933 10.946212 10.332719 9.155373 39 H 11.317790 12.437779 12.800119 12.088404 10.969969 40 H 10.161798 11.004807 10.898063 9.934321 9.014592 41 H 7.732539 8.641736 8.620271 7.677785 6.662615 42 H 4.045531 4.996341 5.091110 4.175204 2.952252 43 H 4.356675 5.579395 6.075869 5.433237 4.171124 21 22 23 24 25 21 C 0.000000 22 C 1.382245 0.000000 23 C 3.804518 2.438963 0.000000 24 C 3.537112 2.228901 1.397836 0.000000 25 C 4.809681 3.603114 2.541715 1.465787 0.000000 26 C 6.029951 4.731625 3.005399 2.503896 1.402651 27 C 7.228616 5.988080 4.389336 3.772860 2.423657 28 C 7.428542 6.336802 5.209702 4.267230 2.801596 29 C 6.480224 5.548415 4.960962 3.755326 2.422986 30 C 5.114428 4.165002 3.789150 2.478630 1.403100 31 C 8.804426 7.746248 6.609023 5.692287 4.226664 32 H 6.511988 7.730002 9.791989 9.929150 11.259009 33 H 4.678924 5.303717 6.635041 7.243796 8.685906 34 H 3.914353 4.710209 6.424435 6.752123 8.131898 35 H 6.152681 7.331288 9.537898 9.302528 10.396777 36 H 1.084241 2.084430 4.469498 3.876939 4.929894 37 H 4.851234 3.502205 1.080986 2.231985 2.926890 38 H 6.207123 4.842370 2.691725 2.737030 2.164362 39 H 8.164452 6.878359 5.043614 4.649801 3.407740 40 H 6.963620 6.191507 5.908935 4.625242 3.407396 41 H 4.481009 3.771494 4.063976 2.666749 2.146563 42 H 2.683723 3.805731 5.955046 5.784958 6.973651 43 H 2.800672 3.429857 5.069227 5.293325 6.612119 26 27 28 29 30 26 C 0.000000 27 C 1.384462 0.000000 28 C 2.412482 1.403362 0.000000 29 C 2.789164 2.427971 1.403611 0.000000 30 C 2.416313 2.790442 2.413170 1.384121 0.000000 31 C 3.714564 2.449786 1.425069 2.452414 3.716514 32 H 12.404187 13.647598 13.861747 12.851428 11.527314 33 H 9.537246 10.889203 11.456713 10.764267 9.395590 34 H 9.143685 10.434380 10.824109 9.989185 8.635252 35 H 11.658226 12.727769 12.675484 11.528413 10.342707 36 H 6.260500 7.333257 7.326587 6.229445 4.929721 37 H 2.864830 4.196294 5.252585 5.291416 4.307363 38 H 1.085114 2.131086 3.389683 3.874217 3.405820 39 H 2.148034 1.084135 2.156816 3.408940 3.874552 40 H 3.873450 3.408768 2.156715 1.084313 2.147679 41 H 3.393934 3.874420 3.400586 2.147852 1.084085 42 H 8.162029 9.314663 9.447562 8.444931 7.159291 43 H 7.599521 8.858149 9.248912 8.460626 7.135122 31 32 33 34 35 31 C 0.000000 32 H 15.213328 0.000000 33 H 12.871261 4.159881 0.000000 34 H 12.212841 4.904922 3.531485 0.000000 35 H 13.909086 5.306052 6.944684 4.277184 0.000000 36 H 8.640416 6.686560 5.472443 4.528348 5.956949 37 H 6.578778 10.640187 7.242749 7.188749 10.488329 38 H 4.578853 12.408958 9.257157 9.042161 11.899551 39 H 2.669345 14.537108 11.605422 11.248543 13.699257 40 H 2.672821 13.189836 11.397983 10.508758 11.667817 41 H 4.597241 10.772921 8.966906 8.074114 9.466493 42 H 10.768228 4.596183 3.839098 4.491888 6.115549 43 H 10.622727 5.163451 2.777332 4.370294 7.145774 36 37 38 39 40 36 H 0.000000 37 H 5.547660 0.000000 38 H 6.611000 2.182068 0.000000 39 H 8.335423 4.638019 2.456880 0.000000 40 H 6.554789 6.318806 4.958472 4.301842 0.000000 41 H 4.116284 4.793326 4.297059 4.958549 2.483460 42 H 2.732242 6.914022 8.317756 10.238838 8.802523 43 H 3.421824 5.874801 7.533115 9.667810 9.015925 41 42 43 41 H 0.000000 42 H 6.441323 0.000000 43 H 6.647953 1.782313 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3478386 0.0569113 0.0542692 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2810.6467050770 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-28350.chk" B after Tr= 0.040569 -0.019700 0.011733 Rot= 0.999999 0.000343 -0.000043 -0.001504 Ang= 0.18 deg. B after Tr= 0.016952 -0.013218 0.008446 Rot= 1.000000 0.000421 -0.000124 -0.000384 Ang= 0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36687027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2497. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2101 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2497. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2372 1514. Error on total polarization charges = 0.00474 SCF Done: E(RM06L) = -1754.60260766 A.U. after 18 cycles NFock= 18 Conv=0.13D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000457967 -0.000047473 -0.000045898 2 9 -0.000028027 0.000015482 -0.000022213 3 9 0.000272998 -0.000509231 0.000380936 4 8 0.001124470 -0.000046816 -0.000365271 5 1 -0.000952667 -0.000068069 -0.000090287 6 7 -0.000205271 0.000384044 0.000066437 7 7 -0.000001564 -0.000440107 0.000019102 8 7 0.000149397 0.000013727 0.000342490 9 7 -0.000128003 -0.000130243 0.000273684 10 7 0.000019099 0.000014382 -0.000064380 11 6 0.000107171 -0.000224187 -0.000143382 12 6 0.000246649 0.000362375 -0.000023937 13 6 -0.000400115 0.000214061 -0.000445137 14 6 -0.000256444 -0.000147423 -0.000058085 15 6 0.000172019 0.000513270 0.000438252 16 6 -0.000223082 0.000176877 0.000000242 17 6 0.000042258 0.000136800 0.000005634 18 6 0.000181243 -0.000361835 0.000142482 19 6 -0.000090448 0.000046652 -0.000015711 20 6 -0.000044763 -0.000412724 -0.000026820 21 6 0.000070277 -0.000123903 0.000059514 22 6 0.000350860 -0.000071012 -0.000111236 23 6 0.000467087 0.000299237 -0.000025511 24 6 -0.000293675 0.000149720 -0.000108189 25 6 -0.000028352 -0.000040625 -0.000023263 26 6 -0.000043881 0.000445780 0.000013108 27 6 0.000029821 0.000303017 -0.000318188 28 6 -0.000008514 0.000053998 0.000010777 29 6 0.000068760 -0.000458841 -0.000004734 30 6 -0.000015324 -0.000259678 0.000167337 31 6 -0.000063604 -0.000010444 0.000179423 32 1 0.000056029 0.000169914 -0.000359595 33 1 -0.000091221 -0.000394583 0.000197290 34 1 0.000025957 -0.000276015 -0.000104287 35 1 -0.000161268 0.000147839 -0.000234301 36 1 -0.000017176 0.000484886 -0.000098833 37 1 -0.000007644 -0.000262386 0.000257471 38 1 0.000068272 -0.000366469 -0.000071002 39 1 -0.000041523 -0.000194244 0.000298525 40 1 -0.000059610 0.000332291 0.000086276 41 1 0.000038475 0.000177912 -0.000293473 42 1 0.000064923 0.000567274 -0.000112916 43 1 0.000064379 -0.000163230 0.000227671 ------------------------------------------------------------------- Cartesian Forces: Max 0.001124470 RMS 0.000258068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001440319 RMS 0.000247960 Search for a local minimum. Step number 4 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -3.42D-05 DEPred=-1.56D-04 R= 2.19D-01 Trust test= 2.19D-01 RLast= 1.20D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00319 0.00997 0.01079 0.01156 0.01219 Eigenvalues --- 0.01392 0.01487 0.01569 0.01609 0.01684 Eigenvalues --- 0.01753 0.01758 0.01799 0.01829 0.01969 Eigenvalues --- 0.02013 0.02044 0.02050 0.02122 0.02127 Eigenvalues --- 0.02132 0.02170 0.02172 0.02173 0.02181 Eigenvalues --- 0.02190 0.02209 0.02213 0.02223 0.02263 Eigenvalues --- 0.02291 0.02318 0.02429 0.02448 0.02477 Eigenvalues --- 0.02518 0.03358 0.04435 0.05510 0.06412 Eigenvalues --- 0.07115 0.07647 0.09332 0.12706 0.14591 Eigenvalues --- 0.15979 0.15986 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16013 0.16097 Eigenvalues --- 0.16731 0.18544 0.19135 0.22003 0.22128 Eigenvalues --- 0.22289 0.22976 0.23474 0.23521 0.23631 Eigenvalues --- 0.23738 0.24094 0.24568 0.24834 0.24920 Eigenvalues --- 0.24974 0.24993 0.24999 0.25000 0.25226 Eigenvalues --- 0.25848 0.26404 0.26748 0.27743 0.34102 Eigenvalues --- 0.34263 0.34705 0.34847 0.34894 0.35038 Eigenvalues --- 0.35138 0.35164 0.35265 0.35305 0.35446 Eigenvalues --- 0.35591 0.35627 0.36261 0.36890 0.38619 Eigenvalues --- 0.39492 0.41347 0.41434 0.41726 0.42269 Eigenvalues --- 0.43799 0.44145 0.44474 0.45133 0.45183 Eigenvalues --- 0.45847 0.46644 0.46671 0.47788 0.48392 Eigenvalues --- 0.48697 0.49368 0.50623 0.51281 0.51644 Eigenvalues --- 0.53160 0.53661 0.54594 0.56127 0.56179 Eigenvalues --- 0.58592 0.62162 1.22435 RFO step: Lambda=-3.46855346D-05 EMin= 3.18555212D-03 Quartic linear search produced a step of -0.37470. Iteration 1 RMS(Cart)= 0.02233337 RMS(Int)= 0.00014811 Iteration 2 RMS(Cart)= 0.00032286 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38463 0.00006 0.00091 -0.00122 -0.00030 3.38433 R2 3.20716 0.00017 0.00092 -0.00097 -0.00006 3.20711 R3 2.54323 0.00002 -0.00071 0.00101 0.00029 2.54352 R4 2.57762 0.00015 -0.00119 0.00185 0.00066 2.57828 R5 1.82468 0.00095 0.00088 -0.00010 0.00078 1.82546 R6 2.68271 0.00012 0.00128 -0.00180 -0.00052 2.68219 R7 2.57216 -0.00025 -0.00006 -0.00018 -0.00024 2.57192 R8 2.49450 0.00016 -0.00009 0.00007 -0.00002 2.49448 R9 2.57335 0.00001 0.00073 -0.00118 -0.00044 2.57291 R10 2.50307 0.00013 -0.00018 0.00036 0.00018 2.50325 R11 2.55565 -0.00007 0.00010 -0.00009 0.00001 2.55566 R12 2.72369 -0.00000 -0.00028 0.00033 0.00005 2.72374 R13 2.53525 0.00020 -0.00048 0.00088 0.00040 2.53565 R14 2.54395 -0.00020 0.00027 -0.00058 -0.00031 2.54364 R15 2.20824 -0.00006 -0.00002 0.00001 -0.00002 2.20822 R16 2.04197 0.00040 0.00043 0.00007 0.00050 2.04247 R17 2.04060 0.00045 0.00043 0.00018 0.00060 2.04121 R18 2.92788 0.00007 -0.00033 0.00065 0.00032 2.92821 R19 2.05647 0.00053 0.00054 0.00005 0.00059 2.05706 R20 2.06586 0.00027 0.00037 0.00005 0.00043 2.06629 R21 2.95537 -0.00072 -0.00069 -0.00027 -0.00096 2.95441 R22 2.78784 0.00027 0.00002 0.00031 0.00033 2.78817 R23 2.63774 0.00015 -0.00013 0.00042 0.00029 2.63803 R24 2.63709 -0.00105 -0.00015 -0.00090 -0.00106 2.63604 R25 2.62425 0.00006 0.00013 -0.00011 0.00002 2.62427 R26 2.04609 0.00027 0.00034 0.00004 0.00038 2.04647 R27 2.64207 -0.00004 0.00051 -0.00084 -0.00033 2.64175 R28 2.59373 0.00014 -0.00087 0.00136 0.00049 2.59422 R29 2.05519 0.00032 0.00028 0.00020 0.00049 2.05568 R30 2.58126 0.00006 -0.00044 0.00067 0.00023 2.58149 R31 2.61206 0.00025 0.00025 -0.00010 0.00015 2.61221 R32 2.04892 0.00047 0.00037 0.00028 0.00066 2.04958 R33 2.64153 -0.00001 -0.00057 0.00080 0.00023 2.64176 R34 2.04277 0.00036 0.00032 0.00022 0.00054 2.04331 R35 2.76994 -0.00002 -0.00002 -0.00000 -0.00002 2.76992 R36 2.65063 -0.00006 -0.00007 0.00004 -0.00004 2.65059 R37 2.65148 -0.00009 0.00013 -0.00034 -0.00021 2.65127 R38 2.61625 0.00008 -0.00016 0.00036 0.00021 2.61646 R39 2.05057 0.00038 0.00043 0.00011 0.00054 2.05111 R40 2.65197 -0.00005 0.00007 -0.00019 -0.00012 2.65185 R41 2.04872 0.00036 0.00037 0.00015 0.00052 2.04924 R42 2.65244 -0.00005 -0.00001 -0.00005 -0.00006 2.65238 R43 2.69299 0.00012 -0.00006 0.00027 0.00021 2.69320 R44 2.61561 0.00011 -0.00013 0.00036 0.00023 2.61584 R45 2.04906 0.00035 0.00039 0.00010 0.00049 2.04955 R46 2.04862 0.00034 0.00028 0.00026 0.00054 2.04917 A1 1.54781 0.00005 -0.00033 0.00057 0.00025 1.54806 A2 1.88747 -0.00017 -0.00110 0.00091 -0.00019 1.88728 A3 1.78138 0.00022 0.00091 -0.00120 -0.00029 1.78109 A4 1.77262 0.00032 0.00107 -0.00126 -0.00019 1.77243 A5 1.91571 -0.00022 -0.00083 0.00092 0.00009 1.91580 A6 2.09968 0.00034 0.00005 0.00034 0.00039 2.10006 A7 2.25847 -0.00012 0.00055 -0.00101 -0.00046 2.25801 A8 1.95559 0.00021 0.00015 0.00019 0.00035 1.95594 A9 2.02465 -0.00032 -0.00112 0.00141 0.00029 2.02494 A10 2.14548 0.00013 0.00045 -0.00063 -0.00018 2.14530 A11 2.11301 0.00019 0.00067 -0.00077 -0.00010 2.11291 A12 1.93022 -0.00000 -0.00002 0.00014 0.00013 1.93035 A13 2.21775 -0.00001 -0.00005 -0.00016 -0.00020 2.21754 A14 2.13520 0.00002 0.00007 0.00002 0.00008 2.13528 A15 1.94801 0.00029 0.00052 -0.00018 0.00033 1.94835 A16 1.88035 -0.00003 0.00025 -0.00014 0.00012 1.88046 A17 1.91454 -0.00016 -0.00021 -0.00059 -0.00080 1.91374 A18 1.92503 -0.00006 0.00016 0.00004 0.00020 1.92522 A19 1.88347 -0.00015 -0.00062 0.00025 -0.00037 1.88310 A20 1.91250 0.00011 -0.00010 0.00063 0.00053 1.91302 A21 1.81809 -0.00005 -0.00010 0.00087 0.00077 1.81886 A22 1.93636 0.00015 0.00040 0.00047 0.00086 1.93722 A23 1.95355 0.00041 0.00077 0.00119 0.00196 1.95551 A24 1.89877 -0.00006 -0.00061 -0.00023 -0.00085 1.89793 A25 1.94365 -0.00003 0.00057 -0.00141 -0.00084 1.94282 A26 1.91140 -0.00041 -0.00100 -0.00084 -0.00185 1.90955 A27 2.08810 0.00112 0.00100 0.00079 0.00180 2.08989 A28 2.11559 -0.00144 -0.00184 -0.00015 -0.00199 2.11360 A29 2.07263 0.00031 0.00075 -0.00059 0.00016 2.07280 A30 2.08448 -0.00028 0.00018 -0.00077 -0.00059 2.08389 A31 2.12151 0.00022 -0.00010 0.00071 0.00062 2.12213 A32 2.07528 0.00006 -0.00021 0.00012 -0.00008 2.07520 A33 2.07049 0.00005 0.00030 -0.00034 -0.00004 2.07045 A34 2.08793 -0.00004 0.00021 -0.00047 -0.00026 2.08766 A35 2.12376 -0.00001 -0.00049 0.00078 0.00029 2.12405 A36 2.04420 0.00004 -0.00078 0.00125 0.00047 2.04466 A37 2.08033 -0.00001 0.00051 -0.00079 -0.00028 2.08005 A38 2.15755 -0.00003 0.00025 -0.00046 -0.00021 2.15734 A39 2.14138 -0.00021 0.00210 -0.00332 -0.00123 2.14015 A40 2.07052 -0.00095 -0.00008 -0.00161 -0.00169 2.06883 A41 2.11324 0.00079 0.00180 -0.00101 0.00079 2.11403 A42 2.09754 0.00015 -0.00178 0.00270 0.00092 2.09846 A43 2.23308 0.00075 0.00076 0.00046 0.00122 2.23429 A44 2.04577 -0.00053 -0.00012 -0.00110 -0.00122 2.04456 A45 2.00416 -0.00023 -0.00063 0.00064 0.00001 2.00417 A46 1.96520 -0.00021 -0.00004 -0.00034 -0.00038 1.96482 A47 2.18378 0.00052 0.00020 0.00067 0.00087 2.18465 A48 2.13280 -0.00031 -0.00016 -0.00022 -0.00038 2.13242 A49 1.95033 -0.00002 0.00004 -0.00012 -0.00007 1.95026 A50 2.09937 0.00006 0.00012 0.00002 0.00014 2.09951 A51 2.23348 -0.00004 -0.00019 0.00010 -0.00009 2.23339 A52 2.00572 -0.00003 0.00013 -0.00030 -0.00017 2.00555 A53 2.09357 -0.00007 -0.00035 0.00034 -0.00001 2.09355 A54 2.18387 0.00010 0.00023 -0.00003 0.00019 2.18406 A55 2.12201 0.00013 0.00015 0.00017 0.00031 2.12233 A56 2.08592 -0.00008 0.00008 -0.00034 -0.00026 2.08566 A57 2.07525 -0.00005 -0.00023 0.00018 -0.00005 2.07520 A58 2.10873 0.00003 0.00014 -0.00011 0.00003 2.10876 A59 2.10105 -0.00004 -0.00016 0.00010 -0.00006 2.10099 A60 2.07339 0.00001 0.00002 0.00001 0.00004 2.07343 A61 2.09173 0.00006 0.00018 -0.00010 0.00007 2.09180 A62 2.10250 0.00002 -0.00001 0.00013 0.00012 2.10262 A63 2.08896 -0.00007 -0.00017 -0.00003 -0.00019 2.08876 A64 2.09021 -0.00011 -0.00036 0.00020 -0.00016 2.09006 A65 2.09478 0.00004 0.00015 -0.00009 0.00006 2.09483 A66 2.09819 0.00007 0.00022 -0.00011 0.00010 2.09830 A67 2.09282 0.00007 0.00025 -0.00013 0.00012 2.09294 A68 2.08819 -0.00007 -0.00022 0.00004 -0.00017 2.08801 A69 2.10217 -0.00000 -0.00003 0.00009 0.00005 2.10223 A70 2.10762 0.00000 0.00003 -0.00004 -0.00001 2.10761 A71 2.07279 -0.00005 -0.00027 0.00016 -0.00011 2.07268 A72 2.10278 0.00005 0.00024 -0.00013 0.00011 2.10289 A73 3.13941 0.00007 0.00044 0.00125 0.00169 3.14110 A74 3.14136 0.00002 0.00016 0.00021 0.00037 3.14173 D1 -0.00797 -0.00023 -0.00377 -0.00109 -0.00485 -0.01282 D2 3.07746 -0.00014 -0.00363 0.00099 -0.00264 3.07482 D3 -0.00132 0.00026 0.00402 0.00115 0.00517 0.00385 D4 3.13632 0.00006 0.00119 0.00011 0.00130 3.13762 D5 -2.98992 0.00012 0.00078 0.00131 0.00209 -2.98782 D6 -0.94970 0.00010 0.00020 0.00174 0.00194 -0.94775 D7 1.19117 -0.00003 -0.00026 0.00184 0.00158 1.19275 D8 0.00549 -0.00009 -0.00085 -0.00013 -0.00098 0.00451 D9 3.13638 -0.00002 -0.00040 0.00029 -0.00011 3.13627 D10 -0.01512 0.00009 0.00073 0.00049 0.00122 -0.01390 D11 3.13216 -0.00002 -0.00007 -0.00070 -0.00077 3.13139 D12 -0.01523 0.00003 -0.00007 0.00055 0.00048 -0.01476 D13 -3.02376 0.00005 0.00147 -0.00109 0.00038 -3.02338 D14 0.00604 0.00004 0.00059 -0.00027 0.00032 0.00636 D15 -3.12507 -0.00003 0.00015 -0.00068 -0.00053 -3.12560 D16 0.02025 -0.00009 -0.00046 -0.00067 -0.00113 0.01912 D17 -3.12672 0.00003 0.00030 0.00045 0.00075 -3.12597 D18 3.01306 -0.00007 -0.00226 0.00132 -0.00093 3.01213 D19 -0.13391 0.00004 -0.00149 0.00244 0.00095 -0.13296 D20 1.71279 0.00006 -0.00146 0.00258 0.00112 1.71391 D21 -0.40302 -0.00002 -0.00214 0.00273 0.00059 -0.40242 D22 -2.48379 -0.00004 -0.00205 0.00239 0.00034 -2.48344 D23 -1.26651 0.00009 0.00055 0.00038 0.00093 -1.26557 D24 2.90087 0.00001 -0.00012 0.00053 0.00041 2.90128 D25 0.82010 -0.00001 -0.00003 0.00019 0.00016 0.82026 D26 0.01533 0.00015 0.00241 0.00071 0.00313 0.01845 D27 -3.07198 0.00003 0.00226 -0.00132 0.00094 -3.07103 D28 -0.01677 0.00005 0.00072 0.00018 0.00090 -0.01587 D29 3.13288 -0.00001 -0.00036 -0.00010 -0.00045 3.13243 D30 1.21064 -0.00034 -0.01180 -0.01732 -0.02912 1.18152 D31 -0.85552 -0.00046 -0.01191 -0.01821 -0.03012 -0.88564 D32 -2.96382 0.00011 -0.01063 -0.01612 -0.02675 -2.99057 D33 -2.98290 -0.00023 -0.01104 -0.01759 -0.02862 -3.01152 D34 1.23412 -0.00035 -0.01115 -0.01847 -0.02963 1.20450 D35 -0.87418 0.00022 -0.00987 -0.01639 -0.02625 -0.90043 D36 -0.89423 -0.00022 -0.01145 -0.01664 -0.02809 -0.92233 D37 -2.96040 -0.00034 -0.01157 -0.01753 -0.02910 -2.98949 D38 1.21449 0.00023 -0.01028 -0.01544 -0.02572 1.18877 D39 -0.09785 0.00014 0.01104 -0.00617 0.00487 -0.09298 D40 -3.11221 0.00014 0.01174 -0.00659 0.00515 -3.10706 D41 1.89222 0.00012 0.01079 -0.00500 0.00578 1.89800 D42 -1.12214 0.00013 0.01148 -0.00543 0.00605 -1.11608 D43 -2.26294 -0.00020 0.01049 -0.00740 0.00308 -2.25986 D44 1.00589 -0.00020 0.01118 -0.00783 0.00335 1.00924 D45 0.21778 -0.00001 0.00150 -0.00191 -0.00041 0.21737 D46 -2.94514 0.00001 0.00185 -0.00159 0.00025 -2.94488 D47 -1.80953 -0.00018 0.00076 -0.00284 -0.00208 -1.81161 D48 1.31074 -0.00016 0.00111 -0.00253 -0.00142 1.30932 D49 2.37278 0.00018 0.00182 -0.00109 0.00073 2.37350 D50 -0.79014 0.00020 0.00217 -0.00078 0.00139 -0.78875 D51 -3.03590 0.00014 0.00084 0.00018 0.00102 -3.03488 D52 0.03861 0.00006 -0.00121 0.00121 0.00000 0.03861 D53 -0.01841 0.00000 -0.00003 0.00062 0.00059 -0.01782 D54 3.05610 -0.00008 -0.00208 0.00166 -0.00043 3.05568 D55 -0.00812 0.00005 0.00050 -0.00140 -0.00090 -0.00901 D56 3.06814 0.00004 -0.00047 -0.00006 -0.00053 3.06761 D57 -3.02357 -0.00000 0.00116 -0.00191 -0.00075 -3.02432 D58 0.05268 -0.00001 0.00020 -0.00058 -0.00038 0.05230 D59 -3.13515 -0.00001 -0.00067 0.00081 0.00014 -3.13500 D60 -0.04186 0.00001 -0.00016 -0.00007 -0.00024 -0.04210 D61 0.07174 0.00006 0.00132 -0.00022 0.00110 0.07284 D62 -3.11816 0.00008 0.00183 -0.00110 0.00072 -3.11744 D63 -3.12416 0.00001 0.00060 -0.00127 -0.00066 -3.12482 D64 0.06635 0.00001 0.00092 -0.00129 -0.00037 0.06599 D65 0.06622 -0.00002 0.00009 -0.00038 -0.00029 0.06593 D66 -3.02646 -0.00002 0.00041 -0.00040 0.00001 -3.02645 D67 -0.03133 0.00000 0.00010 0.00040 0.00050 -0.03083 D68 3.05898 0.00000 -0.00023 0.00042 0.00019 3.05917 D69 3.04697 -0.00006 -0.00131 0.00142 0.00011 3.04708 D70 -0.02767 0.00001 -0.00024 0.00007 -0.00017 -0.02783 D71 0.03883 -0.00005 -0.00026 -0.00025 -0.00051 0.03833 D72 3.11914 0.00006 -0.00010 0.00202 0.00192 3.12106 D73 -3.08187 -0.00006 -0.00061 -0.00053 -0.00114 -3.08301 D74 -0.00156 0.00004 -0.00045 0.00173 0.00128 -0.00028 D75 0.01055 -0.00024 -0.00368 -0.00104 -0.00471 0.00583 D76 -3.13959 -0.00017 -0.00254 -0.00074 -0.00328 3.14032 D77 -3.12672 -0.00003 -0.00059 0.00011 -0.00048 -3.12719 D78 0.00633 0.00004 0.00055 0.00041 0.00096 0.00729 D79 -3.11570 0.00004 0.00012 0.00120 0.00132 -3.11438 D80 0.02436 0.00004 0.00010 0.00123 0.00133 0.02569 D81 0.03483 -0.00002 -0.00108 0.00089 -0.00018 0.03465 D82 -3.10829 -0.00003 -0.00109 0.00092 -0.00017 -3.10846 D83 3.14119 0.00000 0.00008 0.00005 0.00013 3.14132 D84 0.00281 0.00000 0.00006 0.00007 0.00013 0.00294 D85 0.00111 0.00001 0.00009 0.00003 0.00012 0.00123 D86 -3.13727 0.00001 0.00008 0.00005 0.00012 -3.13715 D87 -3.14117 -0.00000 -0.00001 -0.00006 -0.00007 -3.14124 D88 0.00036 0.00000 -0.00007 0.00008 0.00001 0.00036 D89 -0.00106 -0.00000 -0.00003 -0.00004 -0.00006 -0.00112 D90 3.14047 -0.00000 -0.00009 0.00010 0.00001 3.14048 D91 -0.00049 -0.00000 -0.00007 0.00002 -0.00005 -0.00054 D92 -3.14083 -0.00000 -0.00003 -0.00002 -0.00005 -3.14088 D93 3.13793 -0.00000 -0.00006 0.00001 -0.00005 3.13789 D94 -0.00240 -0.00000 -0.00001 -0.00004 -0.00005 -0.00245 D95 -0.00019 -0.00000 -0.00002 -0.00007 -0.00008 -0.00027 D96 -3.14086 -0.00000 -0.00001 -0.00006 -0.00007 -3.14093 D97 3.14015 -0.00000 -0.00006 -0.00002 -0.00008 3.14008 D98 -0.00052 -0.00000 -0.00005 -0.00002 -0.00006 -0.00058 D99 0.00024 0.00001 0.00008 0.00006 0.00014 0.00038 D100 -3.14110 0.00000 0.00005 -0.00007 -0.00001 -3.14111 D101 3.14091 0.00001 0.00007 0.00005 0.00013 3.14103 D102 -0.00043 -0.00000 0.00005 -0.00007 -0.00003 -0.00046 D103 0.00039 -0.00000 -0.00006 -0.00001 -0.00007 0.00033 D104 -3.14113 -0.00001 0.00000 -0.00015 -0.00015 -3.14128 D105 -3.14146 0.00000 -0.00003 0.00012 0.00009 -3.14137 D106 0.00021 0.00000 0.00003 -0.00002 0.00001 0.00022 Item Value Threshold Converged? Maximum Force 0.001440 0.000002 NO RMS Force 0.000248 0.000001 NO Maximum Displacement 0.140468 0.000006 NO RMS Displacement 0.022346 0.000004 NO Predicted change in Energy=-3.365806D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.213139 5.354682 7.780895 2 9 0 0.041848 7.359787 1.082235 3 9 0 2.835218 10.180542 4.822904 4 8 0 2.578617 5.942007 5.055496 5 1 0 1.628082 5.770299 5.067435 6 7 0 4.922168 6.166856 1.635759 7 7 0 4.781073 8.215178 2.622338 8 7 0 4.644068 7.221595 3.543086 9 7 0 1.785932 7.730975 8.792644 10 7 0 0.044009 9.107347 16.070121 11 6 0 4.948449 7.521438 1.506344 12 6 0 4.717411 6.017743 2.931251 13 6 0 4.291808 7.535111 4.905100 14 6 0 2.775686 7.343607 5.161562 15 6 0 1.978525 8.106734 4.054125 16 6 0 1.298487 7.387083 3.070041 17 6 0 0.700052 8.068433 2.018307 18 6 0 0.717121 9.464246 1.942928 19 6 0 1.420334 10.135408 2.912268 20 6 0 2.054749 9.494776 3.938545 21 6 0 2.386946 7.858588 6.488437 22 6 0 2.108316 7.136457 7.633737 23 6 0 1.831833 5.507038 9.427599 24 6 0 1.641237 6.842710 9.793572 25 6 0 1.299967 7.307751 11.141078 26 6 0 1.172510 6.415843 12.216079 27 6 0 0.849809 6.872803 13.482605 28 6 0 0.647189 8.244316 13.699733 29 6 0 0.773424 9.144876 12.630580 30 6 0 1.096289 8.677141 11.368393 31 6 0 0.315680 8.718820 15.002073 32 1 0 5.104726 8.018038 0.559161 33 1 0 4.619281 5.087806 3.471927 34 1 0 1.277810 6.304336 3.071422 35 1 0 0.145018 9.960213 1.161862 36 1 0 2.323910 8.935339 6.602299 37 1 0 1.755572 4.628526 10.053341 38 1 0 1.328925 5.352009 12.068153 39 1 0 0.753363 6.178248 14.309791 40 1 0 0.616849 10.204531 12.800625 41 1 0 1.196441 9.364702 10.535873 42 1 0 4.579164 8.568155 5.092670 43 1 0 4.833969 6.873904 5.586610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.321681 0.000000 3 F 5.694349 5.454556 0.000000 4 O 2.811818 4.922612 4.252660 0.000000 5 H 2.806759 4.574323 4.578998 0.965993 0.000000 6 N 6.764699 5.054404 5.533799 4.151794 4.773328 7 N 6.433307 5.056072 3.534332 3.992290 4.679454 8 N 5.230087 5.220662 3.696652 2.861961 3.677781 9 N 2.617807 7.913913 4.781235 4.218415 4.212642 10 N 9.354084 15.089424 11.637976 11.737358 11.606218 11 C 7.179606 4.927548 4.747226 4.550515 5.174234 12 C 5.498188 5.203925 4.944683 3.015393 3.764103 13 C 4.164773 5.719021 3.021045 2.344275 3.199430 14 C 3.336643 4.910707 2.857697 1.419355 1.949655 15 C 4.638712 3.625021 2.371840 2.459451 2.570708 16 C 5.211467 2.351863 3.638336 2.769298 2.590793 17 C 6.546854 1.345973 4.109222 4.156346 3.929356 18 C 7.294412 2.371821 3.646050 5.055632 4.923174 19 C 6.869310 3.599072 2.377912 4.849707 4.872585 20 C 5.650586 4.094930 1.364367 3.760876 3.915121 21 C 2.823154 5.913992 2.892476 2.400695 2.637436 22 C 1.790912 6.873307 4.206616 2.880142 2.946679 23 C 1.697128 8.733948 6.637141 4.456699 4.372854 24 C 2.567521 8.872024 6.105264 4.913176 4.846298 25 C 3.992392 10.137351 7.108392 6.366671 6.273799 26 C 4.677588 11.230847 8.461477 7.312701 7.192175 27 C 6.055812 12.436202 9.480158 8.652821 8.522694 28 C 6.770142 12.662941 9.345294 9.151714 9.033243 29 C 6.321218 11.708374 8.141461 8.420153 8.325826 30 C 5.015599 10.423643 6.937400 7.037821 6.959498 31 C 8.189211 13.988704 10.587737 10.571942 10.445727 32 H 8.222420 5.132216 5.292126 5.559511 6.120778 33 H 4.942464 5.641402 5.562731 2.720600 3.458137 34 H 4.894469 2.568744 4.529700 2.399986 2.095699 35 H 8.324641 2.603689 4.548511 6.101538 5.916787 36 H 3.771268 6.177482 2.231191 3.378981 3.585731 37 H 2.429132 9.532963 7.703764 5.232694 5.116557 38 H 4.377491 11.241803 8.836135 7.147530 7.019581 39 H 6.740601 13.299269 10.504927 9.435536 9.292616 40 H 7.160088 12.072442 8.280444 9.055642 8.971467 41 H 4.970295 9.732628 5.999099 6.607554 6.558190 42 H 4.811552 6.175029 2.390379 3.301548 4.066635 43 H 3.740544 6.594688 3.938542 2.497424 3.430044 6 7 8 9 10 6 N 0.000000 7 N 2.277909 0.000000 8 N 2.197205 1.361526 0.000000 9 N 7.968905 6.875900 5.998856 0.000000 10 N 15.517530 14.285609 13.477508 7.608572 0.000000 11 C 1.361004 1.324663 2.081074 7.945790 15.449021 12 C 1.320022 2.219955 1.352398 6.773822 14.283426 13 C 3.599731 2.431640 1.441340 4.629339 12.048794 14 C 4.292251 3.350951 2.474915 3.783440 11.382860 15 C 4.275120 3.148976 2.854776 4.757295 12.211788 16 C 4.083771 3.607574 3.382908 5.753612 13.173273 17 C 4.646354 4.128089 4.312464 6.869108 14.105432 18 C 5.352528 4.305517 4.796968 7.145992 14.147723 19 C 5.444421 3.881483 4.390979 6.363472 13.269525 20 C 4.959835 3.286733 3.468185 5.171608 12.303184 21 C 5.730426 4.561329 3.765030 2.384717 9.942708 22 C 6.695792 5.781124 4.813597 1.341808 8.906085 23 C 8.408228 7.895798 6.743580 2.313261 7.764125 24 C 8.818797 7.947882 6.944719 1.346034 6.861108 25 C 10.235871 9.247186 8.301802 2.435246 5.395502 26 C 11.227871 10.406690 9.376661 3.718302 4.834392 27 C 12.547120 11.627648 10.644815 4.858860 3.512512 28 C 12.966524 11.823643 10.962595 5.063574 2.593721 29 C 12.122985 10.820836 10.062974 4.213554 3.516234 30 C 10.754675 9.501817 8.714401 2.829368 4.837212 31 C 14.366300 13.170088 12.340381 6.457127 1.168540 32 H 2.149248 2.097693 3.122553 8.881838 16.351983 33 H 2.151186 3.244755 2.135120 6.582115 13.993010 34 H 3.919359 4.015700 3.520728 5.918266 13.354599 35 H 6.118439 5.164411 5.780285 8.117323 14.932977 36 H 6.251557 4.732481 4.204621 2.556858 9.739979 37 H 9.124115 8.788489 7.579633 3.348951 7.693564 38 H 11.063915 10.456505 9.336075 4.073978 5.636428 39 H 13.342045 12.528691 11.495569 5.823751 3.490210 40 H 12.629046 11.175679 10.527033 4.852746 3.495936 41 H 10.164609 8.763277 8.085673 2.460774 5.658820 42 H 4.223046 2.503578 2.053935 4.710925 11.889608 43 H 4.014588 3.254032 2.081573 4.505968 11.740357 11 12 13 14 15 11 C 0.000000 12 C 2.084427 0.000000 13 C 3.461633 2.525791 0.000000 14 C 4.255954 3.240756 1.549540 0.000000 15 C 3.956539 3.623013 2.530255 1.563408 0.000000 16 C 3.973087 3.685566 3.514161 2.560951 1.395984 17 C 4.313952 4.601953 4.638827 3.835841 2.404270 18 C 4.676456 5.371916 5.027366 4.369715 2.809116 19 C 4.610538 5.275059 4.356407 3.832813 2.393937 20 C 4.264172 4.493792 3.127131 2.577411 1.394930 21 C 5.612149 4.633934 2.498018 1.475439 2.480778 22 C 6.764578 5.492930 3.517389 2.569035 3.711052 23 C 8.747422 7.126705 5.533314 4.739506 5.971111 24 C 8.948546 7.565373 5.603758 4.795142 5.886660 25 C 10.304619 8.985783 6.920277 6.159029 7.164057 26 C 11.409579 9.946499 8.027030 7.293636 8.374143 27 C 12.674794 11.270339 9.266046 8.553970 9.575637 28 C 12.949986 11.725380 9.546297 8.845458 9.738026 29 C 11.992290 10.927533 8.640221 7.939763 8.722705 30 C 10.650578 9.558781 7.299982 6.566844 7.389332 31 C 14.318903 13.129196 10.916026 10.236136 11.090413 32 H 1.080828 3.126980 4.447610 5.202056 4.689965 33 H 3.145542 1.080159 2.854913 3.367841 4.052958 34 H 4.171858 3.454366 3.736491 2.773518 2.169180 35 H 5.398077 6.291310 6.090059 5.455698 3.893882 36 H 5.903904 5.264771 2.951906 2.193954 2.701679 37 H 9.571550 7.837512 6.433127 5.686985 6.938173 38 H 11.373618 9.767703 8.053195 7.332160 8.499126 39 H 13.539984 12.050337 10.139522 9.441290 10.507082 40 H 12.390421 11.478168 9.108811 8.438053 9.097042 41 H 9.950255 9.023837 6.680891 5.955002 6.648849 42 H 3.754161 3.345959 1.088547 2.181008 2.838099 43 H 4.132915 2.792406 1.093431 2.153559 3.467267 16 17 18 19 20 16 C 0.000000 17 C 1.388706 0.000000 18 C 2.433717 1.397952 0.000000 19 C 2.755545 2.364394 1.372803 0.000000 20 C 2.401791 2.748995 2.402638 1.366066 0.000000 21 C 3.618354 4.782437 5.101775 4.348245 3.047854 22 C 4.641762 5.863858 6.303914 5.635539 4.383946 23 C 6.651134 7.920813 8.539461 8.002543 6.788333 24 C 6.754234 7.927355 8.328208 7.631710 6.440946 25 C 8.071427 9.174065 9.465524 8.701922 7.565002 26 C 9.198325 10.341606 10.725567 10.022848 8.875570 27 C 10.434907 11.527448 11.827820 11.077098 9.970742 28 C 10.684072 11.682869 11.820135 10.979225 9.941110 29 C 9.734959 10.666979 10.692571 9.790058 8.792934 30 C 8.400463 9.378253 9.465871 8.587061 7.535902 31 C 12.046278 13.005726 13.086561 12.222535 11.226224 32 H 4.603269 4.640345 4.822593 4.857480 4.785744 33 H 4.059047 5.133956 6.059531 6.002064 5.120151 34 H 1.082945 2.134219 3.401897 3.837024 3.396239 35 H 3.404796 2.149510 1.087818 2.172797 3.402010 36 H 3.990669 4.939780 4.956940 3.984087 2.735143 37 H 7.522303 8.803911 9.499546 9.024027 7.820526 38 H 9.225425 10.429470 10.945546 10.330513 9.153134 39 H 11.317704 12.436085 12.796031 12.083357 10.966117 40 H 10.153172 10.992188 10.883366 9.921188 9.005985 41 H 7.723991 8.629927 8.606879 7.665733 6.654198 42 H 4.030980 4.974830 5.063520 4.145919 2.926312 43 H 4.369910 5.590077 6.077396 5.426087 4.160428 21 22 23 24 25 21 C 0.000000 22 C 1.382324 0.000000 23 C 3.804815 2.439138 0.000000 24 C 3.537231 2.229201 1.397957 0.000000 25 C 4.809575 3.603361 2.541940 1.465777 0.000000 26 C 6.030112 4.732111 3.006036 2.504089 1.402631 27 C 7.228620 5.988540 4.390074 3.773093 2.423751 28 C 7.428212 6.337077 5.210297 4.267403 2.801783 29 C 6.479500 5.548344 4.961167 3.755221 2.422992 30 C 5.113688 4.164800 3.789097 2.478340 1.402991 31 C 8.804098 7.746598 6.609767 5.692572 4.226963 32 H 6.524421 7.733388 9.780908 9.932346 11.267549 33 H 4.664749 5.274711 6.589056 7.204972 8.646495 34 H 3.914316 4.711357 6.429901 6.753460 8.131831 35 H 6.149428 7.328936 9.539315 9.298597 10.390102 36 H 1.084588 2.084783 4.469643 3.876772 4.929301 37 H 4.851853 3.502661 1.081273 2.232300 2.927285 38 H 6.207703 4.843114 2.692485 2.737416 2.164540 39 H 8.164908 6.879227 5.044742 4.650384 3.408123 40 H 6.962788 6.191468 5.909308 4.625319 3.407650 41 H 4.479668 3.770807 4.063689 2.666327 2.146634 42 H 2.693969 3.822547 5.975774 5.805777 6.994639 43 H 2.787618 3.418896 5.063037 5.281386 6.597689 26 27 28 29 30 26 C 0.000000 27 C 1.384571 0.000000 28 C 2.412572 1.403298 0.000000 29 C 2.789032 2.427776 1.403579 0.000000 30 C 2.416164 2.790390 2.413332 1.384244 0.000000 31 C 3.714784 2.449868 1.425181 2.452556 3.716815 32 H 12.406172 13.653984 13.877877 12.874358 11.547359 33 H 9.492319 10.844759 11.417052 10.729928 9.362103 34 H 9.145943 10.435472 10.822301 9.985017 8.631506 35 H 11.653927 12.721224 12.664703 11.514824 10.330754 36 H 6.260041 7.332505 7.325467 6.228008 4.928425 37 H 2.865641 4.197265 5.253439 5.291899 4.307586 38 H 1.085399 2.131441 3.390023 3.874370 3.405919 39 H 2.148434 1.084411 2.156868 3.408964 3.874775 40 H 3.873578 3.408779 2.156793 1.084573 2.148038 41 H 3.394029 3.874654 3.401022 2.148270 1.084372 42 H 8.184173 9.336664 9.468201 8.463825 7.178231 43 H 7.587223 8.844222 9.232005 8.441733 7.116947 31 32 33 34 35 31 C 0.000000 32 H 15.232326 0.000000 33 H 12.831582 4.160063 0.000000 34 H 12.210481 4.888100 3.578516 0.000000 35 H 13.896821 5.360409 7.006838 4.277274 0.000000 36 H 8.639216 6.715199 5.465480 4.525881 5.949479 37 H 6.579798 10.622857 7.192133 7.196096 10.491863 38 H 4.579297 12.402471 9.208222 9.047138 11.898923 39 H 2.669330 14.539568 11.558274 11.251306 13.694575 40 H 2.672903 13.220258 11.367715 10.502656 11.650885 41 H 4.597809 10.799212 8.939072 8.067868 9.451572 42 H 10.788709 4.596907 3.839433 4.484335 6.086931 43 H 10.605168 5.163100 2.776351 4.392818 7.147725 36 37 38 39 40 36 H 0.000000 37 H 5.548093 0.000000 38 H 6.611037 2.182870 0.000000 39 H 8.335083 4.639335 2.457414 0.000000 40 H 6.553178 6.319500 4.958884 4.301996 0.000000 41 H 4.114431 4.793415 4.297341 4.959059 2.484017 42 H 2.738608 6.935532 8.340564 10.261760 8.819877 43 H 3.403166 5.871110 7.524088 9.655525 8.995509 41 42 43 41 H 0.000000 42 H 6.457999 0.000000 43 H 6.628038 1.783084 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3454404 0.0570174 0.0542563 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2809.6329872912 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-28350.chk" B after Tr= -0.023719 0.013487 -0.008196 Rot= 1.000000 -0.000273 0.000024 0.000843 Ang= -0.10 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36834048. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2294. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 2298 2121. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2294. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1766 1270. Error on total polarization charges = 0.00474 SCF Done: E(RM06L) = -1754.60263840 A.U. after 19 cycles NFock= 19 Conv=0.35D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000026683 -0.000047749 -0.000140942 2 9 0.000053616 0.000059387 0.000044672 3 9 0.000144465 -0.000067767 0.000225223 4 8 0.000538975 0.000018481 0.000124507 5 1 -0.000509491 -0.000033395 -0.000007733 6 7 -0.000053217 0.000348915 0.000173689 7 7 -0.000053581 -0.000348360 -0.000187332 8 7 -0.000210594 0.000018443 0.000468131 9 7 0.000003590 -0.000038126 0.000126736 10 7 0.000006674 -0.000047854 -0.000038699 11 6 0.000112465 0.000135799 -0.000394801 12 6 0.000082688 0.000049328 0.000027188 13 6 -0.000115447 -0.000166807 -0.000128748 14 6 -0.000024746 0.000025049 -0.000206934 15 6 0.000172785 0.000011673 0.000084209 16 6 -0.000057660 0.000118443 0.000068083 17 6 -0.000072356 -0.000022869 -0.000011916 18 6 0.000114512 -0.000079589 0.000127583 19 6 -0.000018393 -0.000069781 -0.000030147 20 6 -0.000126345 -0.000142282 -0.000185915 21 6 -0.000001891 -0.000024372 0.000085112 22 6 -0.000016017 0.000007177 -0.000071256 23 6 0.000052710 0.000157919 0.000011398 24 6 -0.000024191 0.000052106 -0.000111988 25 6 -0.000000264 -0.000073162 -0.000005097 26 6 -0.000038506 0.000245819 0.000056165 27 6 0.000033451 0.000107611 -0.000245183 28 6 -0.000017641 0.000008697 0.000062938 29 6 0.000039182 -0.000251309 -0.000061522 30 6 -0.000039289 -0.000025473 0.000148316 31 6 -0.000019158 0.000100330 0.000053748 32 1 0.000049195 0.000090033 -0.000199610 33 1 -0.000028674 -0.000146921 0.000075450 34 1 0.000030034 -0.000154899 -0.000073161 35 1 -0.000061365 0.000077343 -0.000111008 36 1 -0.000017102 0.000191568 -0.000025415 37 1 -0.000009753 -0.000114539 0.000115823 38 1 0.000037354 -0.000182383 -0.000036913 39 1 -0.000017701 -0.000095183 0.000136338 40 1 -0.000030614 0.000165254 0.000041119 41 1 0.000020317 0.000068210 -0.000123766 42 1 -0.000006611 0.000194297 0.000032149 43 1 0.000105278 -0.000119061 0.000109509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000538975 RMS 0.000137702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000508783 RMS 0.000106598 Search for a local minimum. Step number 5 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -3.07D-05 DEPred=-3.37D-05 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 8.65D-02 DXNew= 2.5227D-01 2.5962D-01 Trust test= 9.13D-01 RLast= 8.65D-02 DXMaxT set to 2.52D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00496 0.00983 0.01079 0.01170 0.01216 Eigenvalues --- 0.01389 0.01489 0.01569 0.01573 0.01673 Eigenvalues --- 0.01753 0.01775 0.01799 0.01829 0.01974 Eigenvalues --- 0.02013 0.02044 0.02050 0.02122 0.02129 Eigenvalues --- 0.02133 0.02172 0.02173 0.02178 0.02187 Eigenvalues --- 0.02193 0.02209 0.02213 0.02229 0.02262 Eigenvalues --- 0.02290 0.02321 0.02424 0.02448 0.02478 Eigenvalues --- 0.02518 0.03312 0.04518 0.05495 0.06018 Eigenvalues --- 0.07092 0.07641 0.09334 0.12694 0.14731 Eigenvalues --- 0.15978 0.15986 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16012 0.16067 Eigenvalues --- 0.16884 0.17892 0.19398 0.22002 0.22118 Eigenvalues --- 0.22453 0.22971 0.23483 0.23537 0.23645 Eigenvalues --- 0.23757 0.24054 0.24820 0.24905 0.24960 Eigenvalues --- 0.24976 0.24999 0.25000 0.25023 0.25490 Eigenvalues --- 0.26295 0.26407 0.27230 0.28151 0.33361 Eigenvalues --- 0.34164 0.34580 0.34795 0.34845 0.35037 Eigenvalues --- 0.35138 0.35164 0.35217 0.35300 0.35435 Eigenvalues --- 0.35592 0.35639 0.36253 0.36288 0.36554 Eigenvalues --- 0.39389 0.40875 0.41419 0.41675 0.42271 Eigenvalues --- 0.43698 0.43980 0.44197 0.45144 0.45151 Eigenvalues --- 0.45705 0.46358 0.46670 0.46752 0.48373 Eigenvalues --- 0.48713 0.48876 0.50529 0.51259 0.51644 Eigenvalues --- 0.53210 0.53663 0.54170 0.54997 0.56232 Eigenvalues --- 0.58357 0.62026 1.22437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.59581066D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.65949 0.34051 Iteration 1 RMS(Cart)= 0.01147109 RMS(Int)= 0.00003170 Iteration 2 RMS(Cart)= 0.00006583 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38433 0.00002 0.00010 -0.00034 -0.00023 3.38410 R2 3.20711 0.00012 0.00002 -0.00001 0.00001 3.20712 R3 2.54352 -0.00009 -0.00010 0.00025 0.00015 2.54367 R4 2.57828 0.00020 -0.00022 0.00100 0.00078 2.57906 R5 1.82546 0.00051 -0.00027 0.00101 0.00074 1.82621 R6 2.68219 0.00000 0.00018 -0.00062 -0.00044 2.68175 R7 2.57192 -0.00011 0.00008 -0.00030 -0.00022 2.57170 R8 2.49448 0.00022 0.00001 0.00031 0.00032 2.49480 R9 2.57291 0.00030 0.00015 -0.00001 0.00014 2.57305 R10 2.50325 0.00001 -0.00006 0.00017 0.00011 2.50336 R11 2.55566 -0.00005 -0.00000 -0.00011 -0.00011 2.55555 R12 2.72374 -0.00002 -0.00002 0.00008 0.00006 2.72380 R13 2.53565 0.00002 -0.00014 0.00041 0.00027 2.53592 R14 2.54364 -0.00013 0.00011 -0.00046 -0.00036 2.54328 R15 2.20822 -0.00005 0.00001 -0.00004 -0.00003 2.20819 R16 2.04247 0.00022 -0.00017 0.00070 0.00053 2.04300 R17 2.04121 0.00017 -0.00021 0.00064 0.00044 2.04164 R18 2.92821 -0.00012 -0.00011 -0.00003 -0.00014 2.92806 R19 2.05706 0.00019 -0.00020 0.00069 0.00049 2.05754 R20 2.06629 0.00019 -0.00015 0.00060 0.00045 2.06674 R21 2.95441 -0.00031 0.00033 -0.00142 -0.00109 2.95332 R22 2.78817 0.00006 -0.00011 0.00037 0.00026 2.78843 R23 2.63803 0.00001 -0.00010 0.00024 0.00014 2.63817 R24 2.63604 -0.00028 0.00036 -0.00116 -0.00080 2.63524 R25 2.62427 0.00002 -0.00001 0.00004 0.00003 2.62430 R26 2.04647 0.00015 -0.00013 0.00048 0.00035 2.04682 R27 2.64175 0.00000 0.00011 -0.00030 -0.00019 2.64155 R28 2.59422 -0.00005 -0.00017 0.00046 0.00029 2.59451 R29 2.05568 0.00015 -0.00017 0.00056 0.00040 2.05608 R30 2.58149 -0.00005 -0.00008 0.00017 0.00009 2.58158 R31 2.61221 -0.00007 -0.00005 -0.00006 -0.00011 2.61210 R32 2.04958 0.00019 -0.00022 0.00074 0.00051 2.05009 R33 2.64176 -0.00001 -0.00008 0.00026 0.00018 2.64194 R34 2.04331 0.00016 -0.00018 0.00061 0.00042 2.04373 R35 2.76992 -0.00000 0.00001 -0.00002 -0.00001 2.76991 R36 2.65059 -0.00006 0.00001 -0.00011 -0.00009 2.65050 R37 2.65127 0.00002 0.00007 -0.00013 -0.00006 2.65121 R38 2.61646 -0.00004 -0.00007 0.00011 0.00004 2.61649 R39 2.05111 0.00019 -0.00018 0.00065 0.00047 2.05157 R40 2.65185 0.00001 0.00004 -0.00008 -0.00004 2.65181 R41 2.04924 0.00017 -0.00018 0.00060 0.00042 2.04966 R42 2.65238 -0.00003 0.00002 -0.00009 -0.00007 2.65231 R43 2.69320 0.00003 -0.00007 0.00021 0.00014 2.69334 R44 2.61584 -0.00002 -0.00008 0.00016 0.00008 2.61592 R45 2.04955 0.00017 -0.00017 0.00058 0.00042 2.04996 R46 2.04917 0.00014 -0.00018 0.00057 0.00039 2.04955 A1 1.54806 -0.00006 -0.00008 0.00011 0.00003 1.54808 A2 1.88728 -0.00011 0.00006 -0.00035 -0.00029 1.88699 A3 1.78109 0.00036 0.00010 0.00078 0.00088 1.78197 A4 1.77243 0.00042 0.00007 0.00105 0.00111 1.77354 A5 1.91580 -0.00027 -0.00003 -0.00054 -0.00057 1.91522 A6 2.10006 0.00004 -0.00013 0.00044 0.00030 2.10037 A7 2.25801 0.00023 0.00016 0.00025 0.00040 2.25842 A8 1.95594 0.00001 -0.00012 0.00019 0.00007 1.95601 A9 2.02494 -0.00044 -0.00010 -0.00114 -0.00124 2.02370 A10 2.14530 0.00021 0.00006 0.00051 0.00057 2.14587 A11 2.11291 0.00023 0.00003 0.00064 0.00068 2.11358 A12 1.93035 -0.00007 -0.00004 -0.00014 -0.00018 1.93017 A13 2.21754 0.00003 0.00007 -0.00003 0.00004 2.21758 A14 2.13528 0.00004 -0.00003 0.00017 0.00014 2.13542 A15 1.94835 -0.00002 -0.00011 0.00003 -0.00008 1.94827 A16 1.88046 -0.00004 -0.00004 -0.00092 -0.00096 1.87950 A17 1.91374 0.00007 0.00027 0.00058 0.00085 1.91459 A18 1.92522 -0.00007 -0.00007 -0.00093 -0.00100 1.92423 A19 1.88310 0.00005 0.00013 0.00070 0.00082 1.88392 A20 1.91302 0.00001 -0.00018 0.00056 0.00039 1.91341 A21 1.81886 0.00009 -0.00026 0.00147 0.00121 1.82007 A22 1.93722 0.00010 -0.00029 0.00136 0.00106 1.93829 A23 1.95551 -0.00001 -0.00067 0.00178 0.00111 1.95662 A24 1.89793 -0.00017 0.00029 -0.00177 -0.00149 1.89644 A25 1.94282 0.00004 0.00028 -0.00098 -0.00070 1.94212 A26 1.90955 -0.00004 0.00063 -0.00179 -0.00116 1.90839 A27 2.08989 0.00034 -0.00061 0.00201 0.00140 2.09129 A28 2.11360 -0.00042 0.00068 -0.00229 -0.00161 2.11199 A29 2.07280 0.00008 -0.00006 0.00018 0.00013 2.07292 A30 2.08389 -0.00011 0.00020 -0.00079 -0.00059 2.08330 A31 2.12213 0.00010 -0.00021 0.00077 0.00056 2.12269 A32 2.07520 0.00001 0.00003 -0.00006 -0.00004 2.07516 A33 2.07045 0.00002 0.00001 -0.00006 -0.00005 2.07040 A34 2.08766 -0.00003 0.00009 -0.00033 -0.00024 2.08743 A35 2.12405 0.00001 -0.00010 0.00042 0.00032 2.12437 A36 2.04466 0.00001 -0.00016 0.00056 0.00040 2.04506 A37 2.08005 0.00001 0.00009 -0.00025 -0.00015 2.07990 A38 2.15734 -0.00002 0.00007 -0.00030 -0.00023 2.15712 A39 2.14015 -0.00005 0.00042 -0.00152 -0.00110 2.13905 A40 2.06883 -0.00028 0.00058 -0.00202 -0.00144 2.06738 A41 2.11403 0.00022 -0.00027 0.00082 0.00055 2.11458 A42 2.09846 0.00006 -0.00031 0.00119 0.00088 2.09934 A43 2.23429 0.00004 -0.00041 0.00085 0.00044 2.23473 A44 2.04456 -0.00006 0.00041 -0.00109 -0.00068 2.04388 A45 2.00417 0.00002 -0.00000 0.00025 0.00024 2.00441 A46 1.96482 0.00002 0.00013 -0.00019 -0.00006 1.96476 A47 2.18465 0.00003 -0.00029 0.00066 0.00037 2.18501 A48 2.13242 -0.00005 0.00013 -0.00042 -0.00029 2.13213 A49 1.95026 0.00000 0.00003 -0.00006 -0.00003 1.95022 A50 2.09951 0.00003 -0.00005 0.00018 0.00013 2.09964 A51 2.23339 -0.00003 0.00003 -0.00015 -0.00012 2.23327 A52 2.00555 0.00002 0.00006 -0.00009 -0.00003 2.00552 A53 2.09355 -0.00004 0.00000 -0.00002 -0.00002 2.09353 A54 2.18406 0.00001 -0.00007 0.00012 0.00006 2.18412 A55 2.12233 0.00003 -0.00011 0.00026 0.00015 2.12248 A56 2.08566 -0.00001 0.00009 -0.00020 -0.00011 2.08555 A57 2.07520 -0.00003 0.00002 -0.00006 -0.00004 2.07516 A58 2.10876 0.00001 -0.00001 0.00001 0.00000 2.10876 A59 2.10099 -0.00002 0.00002 -0.00008 -0.00006 2.10093 A60 2.07343 0.00001 -0.00001 0.00007 0.00006 2.07349 A61 2.09180 0.00004 -0.00002 0.00013 0.00011 2.09190 A62 2.10262 -0.00001 -0.00004 0.00008 0.00004 2.10266 A63 2.08876 -0.00003 0.00007 -0.00021 -0.00014 2.08862 A64 2.09006 -0.00006 0.00005 -0.00021 -0.00015 2.08990 A65 2.09483 0.00005 -0.00002 0.00014 0.00012 2.09496 A66 2.09830 0.00002 -0.00003 0.00006 0.00003 2.09833 A67 2.09294 0.00003 -0.00004 0.00013 0.00009 2.09303 A68 2.08801 -0.00003 0.00006 -0.00019 -0.00014 2.08788 A69 2.10223 -0.00000 -0.00002 0.00006 0.00004 2.10227 A70 2.10761 0.00000 0.00000 -0.00001 -0.00000 2.10761 A71 2.07268 -0.00003 0.00004 -0.00014 -0.00010 2.07258 A72 2.10289 0.00003 -0.00004 0.00014 0.00011 2.10300 A73 3.14110 -0.00008 -0.00058 -0.00209 -0.00267 3.13843 A74 3.14173 -0.00001 -0.00013 -0.00000 -0.00013 3.14160 D1 -0.01282 -0.00003 0.00165 -0.00432 -0.00267 -0.01550 D2 3.07482 -0.00004 0.00090 -0.00333 -0.00244 3.07238 D3 0.00385 0.00003 -0.00176 0.00469 0.00293 0.00678 D4 3.13762 0.00001 -0.00044 0.00123 0.00079 3.13841 D5 -2.98782 0.00008 -0.00071 0.00241 0.00170 -2.98612 D6 -0.94775 -0.00003 -0.00066 0.00180 0.00114 -0.94661 D7 1.19275 -0.00001 -0.00054 0.00174 0.00120 1.19396 D8 0.00451 -0.00002 0.00033 -0.00141 -0.00108 0.00343 D9 3.13627 -0.00001 0.00004 -0.00035 -0.00032 3.13596 D10 -0.01390 0.00001 -0.00042 0.00110 0.00069 -0.01321 D11 3.13139 0.00000 0.00026 -0.00030 -0.00003 3.13136 D12 -0.01476 -0.00002 -0.00016 -0.00031 -0.00048 -0.01523 D13 -3.02338 -0.00006 -0.00013 -0.00131 -0.00144 -3.02482 D14 0.00636 0.00003 -0.00011 0.00109 0.00098 0.00735 D15 -3.12560 0.00001 0.00018 0.00006 0.00024 -3.12536 D16 0.01912 -0.00000 0.00039 -0.00055 -0.00016 0.01895 D17 -3.12597 0.00001 -0.00025 0.00077 0.00052 -3.12546 D18 3.01213 0.00002 0.00032 0.00057 0.00089 3.01302 D19 -0.13296 0.00003 -0.00032 0.00189 0.00157 -0.13139 D20 1.71391 -0.00009 -0.00038 -0.00089 -0.00127 1.71264 D21 -0.40242 0.00004 -0.00020 0.00085 0.00064 -0.40178 D22 -2.48344 0.00001 -0.00012 0.00038 0.00027 -2.48318 D23 -1.26557 -0.00009 -0.00032 -0.00204 -0.00236 -1.26793 D24 2.90128 0.00003 -0.00014 -0.00031 -0.00045 2.90083 D25 0.82026 0.00001 -0.00005 -0.00077 -0.00083 0.81943 D26 0.01845 0.00002 -0.00106 0.00269 0.00163 0.02008 D27 -3.07103 0.00002 -0.00032 0.00170 0.00138 -3.06966 D28 -0.01587 0.00001 -0.00031 0.00097 0.00066 -0.01521 D29 3.13243 -0.00000 0.00015 -0.00044 -0.00028 3.13214 D30 1.18152 0.00014 0.00992 0.00186 0.01177 1.19329 D31 -0.88564 0.00006 0.01026 0.00036 0.01061 -0.87503 D32 -2.99057 0.00020 0.00911 0.00435 0.01346 -2.97710 D33 -3.01152 0.00003 0.00975 0.00010 0.00985 -3.00168 D34 1.20450 -0.00006 0.01009 -0.00140 0.00869 1.21318 D35 -0.90043 0.00008 0.00894 0.00260 0.01154 -0.88889 D36 -0.92233 0.00003 0.00957 0.00067 0.01024 -0.91209 D37 -2.98949 -0.00005 0.00991 -0.00083 0.00908 -2.98041 D38 1.18877 0.00009 0.00876 0.00317 0.01193 1.20070 D39 -0.09298 -0.00002 -0.00166 0.00329 0.00163 -0.09135 D40 -3.10706 -0.00002 -0.00175 0.00414 0.00239 -3.10467 D41 1.89800 0.00004 -0.00197 0.00478 0.00281 1.90081 D42 -1.11608 0.00005 -0.00206 0.00563 0.00357 -1.11251 D43 -2.25986 -0.00005 -0.00105 0.00136 0.00031 -2.25955 D44 1.00924 -0.00004 -0.00114 0.00221 0.00107 1.01031 D45 0.21737 0.00000 0.00014 -0.00088 -0.00074 0.21662 D46 -2.94488 0.00001 -0.00009 -0.00027 -0.00036 -2.94524 D47 -1.81161 -0.00012 0.00071 -0.00322 -0.00251 -1.81412 D48 1.30932 -0.00011 0.00048 -0.00261 -0.00213 1.30720 D49 2.37350 0.00010 -0.00025 0.00079 0.00055 2.37405 D50 -0.78875 0.00010 -0.00047 0.00140 0.00093 -0.78782 D51 -3.03488 0.00004 -0.00035 0.00133 0.00098 -3.03390 D52 0.03861 -0.00000 -0.00000 -0.00014 -0.00014 0.03847 D53 -0.01782 0.00000 -0.00020 0.00031 0.00011 -0.01771 D54 3.05568 -0.00004 0.00014 -0.00116 -0.00101 3.05466 D55 -0.00901 -0.00001 0.00031 -0.00121 -0.00090 -0.00991 D56 3.06761 0.00000 0.00018 -0.00122 -0.00104 3.06657 D57 -3.02432 -0.00002 0.00025 -0.00050 -0.00024 -3.02456 D58 0.05230 -0.00001 0.00013 -0.00051 -0.00038 0.05192 D59 -3.13500 -0.00002 -0.00005 -0.00047 -0.00052 -3.13553 D60 -0.04210 0.00001 0.00008 0.00027 0.00035 -0.04175 D61 0.07284 0.00002 -0.00038 0.00092 0.00054 0.07339 D62 -3.11744 0.00005 -0.00025 0.00166 0.00142 -3.11602 D63 -3.12482 0.00002 0.00023 0.00018 0.00040 -3.12442 D64 0.06599 0.00001 0.00012 -0.00011 0.00002 0.06601 D65 0.06593 -0.00001 0.00010 -0.00058 -0.00048 0.06545 D66 -3.02645 -0.00002 -0.00000 -0.00087 -0.00087 -3.02732 D67 -0.03083 0.00000 -0.00017 0.00037 0.00020 -0.03063 D68 3.05917 0.00001 -0.00006 0.00067 0.00061 3.05977 D69 3.04708 0.00000 -0.00004 0.00006 0.00002 3.04710 D70 -0.02783 0.00001 0.00006 0.00018 0.00024 -0.02760 D71 0.03833 -0.00001 0.00017 -0.00047 -0.00030 0.03803 D72 3.12106 -0.00002 -0.00065 0.00062 -0.00003 3.12103 D73 -3.08301 -0.00001 0.00039 -0.00105 -0.00067 -3.08367 D74 -0.00028 -0.00002 -0.00044 0.00004 -0.00040 -0.00068 D75 0.00583 -0.00003 0.00161 -0.00436 -0.00276 0.00308 D76 3.14032 -0.00002 0.00112 -0.00287 -0.00176 3.13856 D77 -3.12719 -0.00001 0.00016 -0.00057 -0.00041 -3.12760 D78 0.00729 0.00001 -0.00033 0.00092 0.00059 0.00788 D79 -3.11438 0.00002 -0.00045 0.00178 0.00133 -3.11305 D80 0.02569 0.00001 -0.00045 0.00167 0.00121 0.02691 D81 0.03465 0.00000 0.00006 0.00022 0.00028 0.03493 D82 -3.10846 -0.00000 0.00006 0.00011 0.00017 -3.10829 D83 3.14132 -0.00000 -0.00004 0.00002 -0.00003 3.14129 D84 0.00294 0.00000 -0.00004 0.00013 0.00009 0.00302 D85 0.00123 0.00000 -0.00004 0.00013 0.00009 0.00132 D86 -3.13715 0.00000 -0.00004 0.00024 0.00020 -3.13695 D87 -3.14124 0.00000 0.00002 0.00004 0.00007 -3.14117 D88 0.00036 -0.00000 -0.00000 0.00002 0.00002 0.00039 D89 -0.00112 -0.00000 0.00002 -0.00007 -0.00004 -0.00117 D90 3.14048 -0.00000 -0.00000 -0.00009 -0.00009 3.14039 D91 -0.00054 -0.00000 0.00002 -0.00008 -0.00006 -0.00061 D92 -3.14088 0.00000 0.00002 0.00001 0.00003 -3.14085 D93 3.13789 -0.00000 0.00002 -0.00019 -0.00017 3.13771 D94 -0.00245 -0.00000 0.00002 -0.00010 -0.00008 -0.00254 D95 -0.00027 0.00000 0.00003 -0.00004 -0.00001 -0.00028 D96 -3.14093 0.00000 0.00002 0.00003 0.00005 -3.14088 D97 3.14008 -0.00000 0.00003 -0.00012 -0.00010 3.13998 D98 -0.00058 -0.00000 0.00002 -0.00006 -0.00004 -0.00062 D99 0.00038 0.00000 -0.00005 0.00010 0.00005 0.00043 D100 -3.14111 0.00000 0.00000 0.00003 0.00003 -3.14108 D101 3.14103 -0.00000 -0.00004 0.00004 -0.00001 3.14103 D102 -0.00046 -0.00000 0.00001 -0.00003 -0.00002 -0.00048 D103 0.00033 -0.00000 0.00002 -0.00005 -0.00002 0.00030 D104 -3.14128 0.00000 0.00005 -0.00003 0.00002 -3.14125 D105 -3.14137 -0.00000 -0.00003 0.00002 -0.00001 -3.14137 D106 0.00022 0.00000 -0.00000 0.00004 0.00004 0.00026 Item Value Threshold Converged? Maximum Force 0.000509 0.000002 NO RMS Force 0.000107 0.000001 NO Maximum Displacement 0.073075 0.000006 NO RMS Displacement 0.011474 0.000004 NO Predicted change in Energy=-7.982109D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.206928 5.347311 7.785490 2 9 0 0.042117 7.360034 1.082506 3 9 0 2.845743 10.164416 4.827507 4 8 0 2.577440 5.930546 5.056950 5 1 0 1.626303 5.759855 5.067387 6 7 0 4.917808 6.193428 1.620772 7 7 0 4.777202 8.229455 2.630451 8 7 0 4.641345 7.225793 3.540485 9 7 0 1.784319 7.726155 8.793036 10 7 0 0.045495 9.117668 16.068772 11 6 0 4.944423 7.549212 1.506086 12 6 0 4.714520 6.029121 2.914829 13 6 0 4.291479 7.524008 4.906580 14 6 0 2.775490 7.331784 5.162841 15 6 0 1.980382 8.096473 4.055820 16 6 0 1.297684 7.380028 3.071132 17 6 0 0.702595 8.065025 2.019849 18 6 0 0.725923 9.460688 1.945250 19 6 0 1.431438 10.128735 2.915284 20 6 0 2.062237 9.483847 3.941186 21 6 0 2.386887 7.848856 6.489092 22 6 0 2.106212 7.128939 7.635215 23 6 0 1.829228 5.503636 9.432660 24 6 0 1.638922 6.840251 9.795701 25 6 0 1.298425 7.308482 11.142292 26 6 0 1.171754 6.419341 12.219613 27 6 0 0.849795 6.879505 13.485188 28 6 0 0.647201 8.251505 13.699093 29 6 0 0.772750 9.149280 12.627566 30 6 0 1.094831 8.678395 11.366306 31 6 0 0.316501 8.729354 15.000496 32 1 0 5.100039 8.056708 0.564265 33 1 0 4.616763 5.092735 3.444800 34 1 0 1.273119 6.297174 3.070903 35 1 0 0.156666 9.959552 1.163657 36 1 0 2.325544 8.926179 6.601052 37 1 0 1.752706 4.626420 10.060573 38 1 0 1.328350 5.354931 12.074234 39 1 0 0.753949 6.186947 14.314409 40 1 0 0.616197 10.209556 12.795145 41 1 0 1.194495 9.363926 10.531787 42 1 0 4.579291 8.555321 5.104194 43 1 0 4.834506 6.855423 5.580546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.325807 0.000000 3 F 5.688782 5.454348 0.000000 4 O 2.814671 4.926205 4.248563 0.000000 5 H 2.809875 4.577062 4.576542 0.966387 0.000000 6 N 6.787380 5.042129 5.508662 4.165783 4.785514 7 N 6.441078 5.056981 3.507373 4.001479 4.686763 8 N 5.241674 5.216568 3.676427 2.870024 3.683868 9 N 2.617756 7.913380 4.774636 4.220378 4.215657 10 N 9.354151 15.088985 11.631986 11.740048 11.610527 11 C 7.195357 4.924206 4.719702 4.564134 5.185999 12 C 5.520527 5.192310 4.924564 3.027460 3.774002 13 C 4.167911 5.719048 3.011338 2.345136 3.200196 14 C 3.337616 4.911340 2.853276 1.419121 1.949540 15 C 4.638928 3.624887 2.370810 2.459670 2.570686 16 C 5.213811 2.351910 3.637878 2.771686 2.591908 17 C 6.549168 1.346052 4.108950 4.158729 3.931226 18 C 7.295317 2.371637 3.646407 5.056945 4.924895 19 C 6.868938 3.599304 2.378683 4.850242 4.874078 20 C 5.648941 4.094327 1.364779 3.759829 3.914906 21 C 2.823254 5.913380 2.886733 2.401511 2.638875 22 C 1.790788 6.874001 4.200506 2.881953 2.949312 23 C 1.697135 8.738710 6.630506 4.459699 4.377492 24 C 2.567577 8.873541 6.098314 4.915704 4.850193 25 C 3.992454 10.138060 7.101201 6.369143 6.277756 26 C 4.677850 11.233705 8.454055 7.315642 7.196935 27 C 6.056070 12.438238 9.472585 8.655661 8.527365 28 C 6.770362 12.662509 9.337979 9.154197 9.037329 29 C 6.321197 11.705709 8.134415 8.422077 8.329049 30 C 5.015489 10.421268 6.930357 7.039658 6.962523 31 C 8.189520 13.987879 10.580461 10.574463 10.449888 32 H 8.237537 5.131910 5.263033 5.573894 6.133554 33 H 4.971288 5.625696 5.547102 2.731262 3.467086 34 H 4.899140 2.568805 4.529278 2.404174 2.097475 35 H 8.326164 2.603305 4.549385 6.103340 5.919155 36 H 3.771639 6.174237 2.224702 3.379574 3.587015 37 H 2.429404 9.539625 7.697343 5.236141 5.121772 38 H 4.377817 11.246907 8.828854 7.150793 7.024859 39 H 6.741136 13.302860 10.497483 9.438824 9.297893 40 H 7.160202 12.067943 8.273824 9.057376 8.974319 41 H 4.969946 9.727923 5.992179 6.608667 6.560142 42 H 4.807159 6.179695 2.381371 3.301376 4.066463 43 H 3.747045 6.591963 3.933405 2.494774 3.428726 6 7 8 9 10 6 N 0.000000 7 N 2.276978 0.000000 8 N 2.197159 1.361601 0.000000 9 N 7.975549 6.869361 6.000188 0.000000 10 N 15.525312 14.274679 13.478094 7.608952 0.000000 11 C 1.360886 1.324723 2.082123 7.944634 15.444461 12 C 1.320191 2.219520 1.352340 6.783754 14.295634 13 C 3.599898 2.431943 1.441373 4.629390 12.048347 14 C 4.293208 3.350472 2.474811 3.783684 11.383391 15 C 4.263744 3.141905 2.846820 4.755712 12.210555 16 C 4.076379 3.608708 3.379963 5.752982 13.172927 17 C 4.629273 4.123384 4.304695 6.867388 14.103619 18 C 5.324676 4.289324 4.782266 7.142897 14.144064 19 C 5.414535 3.857789 4.372809 6.359630 13.264892 20 C 4.936139 3.265358 3.451257 5.167897 12.299580 21 C 5.731190 4.554950 3.763652 2.384597 9.942951 22 C 6.704757 5.778666 4.816959 1.341951 8.906542 23 C 8.428567 7.898778 6.752152 2.313164 7.764078 24 C 8.831701 7.944778 6.949166 1.345846 6.861272 25 C 10.247079 9.241295 8.304783 2.435066 5.395664 26 C 11.243637 10.403259 9.381667 3.718121 4.833782 27 C 12.561202 11.622057 10.648609 4.858646 3.511578 28 C 12.975346 11.814070 10.963694 5.063440 2.593774 29 C 12.127163 10.808516 10.061852 4.213333 3.517357 30 C 10.759445 9.490868 8.713857 2.829112 4.838104 31 C 14.374281 13.159246 12.340860 6.457047 1.168523 32 H 2.149705 2.098378 3.123893 8.877834 16.342087 33 H 2.151564 3.244675 2.135344 6.600096 14.016464 34 H 3.923953 4.025706 3.525307 5.919976 13.356902 35 H 6.087785 5.147240 5.764989 8.114477 14.929286 36 H 6.244274 4.718233 4.197776 2.556908 9.740278 37 H 9.148968 8.794097 7.590291 3.349030 7.693135 38 H 11.084320 10.456697 9.343497 4.073926 5.635622 39 H 13.359123 12.524906 11.500803 5.823777 3.488384 40 H 12.629321 11.160456 10.523944 4.852697 3.497793 41 H 10.164709 8.749511 8.082741 2.460375 5.660304 42 H 4.222246 2.502951 2.053456 4.701802 11.878279 43 H 4.015593 3.254890 2.082386 4.514633 11.749692 11 12 13 14 15 11 C 0.000000 12 C 2.085207 0.000000 13 C 3.462706 2.526010 0.000000 14 C 4.257159 3.241963 1.549465 0.000000 15 C 3.947933 3.612661 2.528375 1.562831 0.000000 16 C 3.971989 3.677519 3.514599 2.561539 1.396058 17 C 4.303849 4.587095 4.637457 3.835744 2.403935 18 C 4.652133 5.350200 5.023286 4.368735 2.808782 19 C 4.580485 5.252187 4.350828 3.831569 2.394212 20 C 4.240227 4.474723 3.121294 2.575373 1.394507 21 C 5.609022 4.637313 2.497467 1.475574 2.479390 22 C 6.767443 5.504081 3.518084 2.569380 3.709990 23 C 8.758961 7.147249 5.534436 4.740137 5.971270 24 C 8.952468 7.580477 5.604202 4.795496 5.885654 25 C 10.305713 8.999868 6.920182 6.159229 7.162687 26 C 11.414434 9.964059 8.027043 7.294008 8.373420 27 C 12.677277 11.286795 9.265693 8.554199 9.574561 28 C 12.947153 11.738076 9.545590 8.845513 9.736228 29 C 11.985424 10.936645 8.639246 7.939545 8.720184 30 C 10.645110 9.568086 7.299262 6.566655 7.386884 31 C 14.314660 13.141430 10.915147 10.236175 11.088506 32 H 1.081109 3.128080 4.448960 5.203455 4.682393 33 H 3.146466 1.080390 2.855468 3.369762 4.043055 34 H 4.182669 3.455352 3.739697 2.775561 2.169736 35 H 5.371184 6.268088 6.085888 5.454986 3.893791 36 H 5.891795 5.261976 2.949952 2.193855 2.699215 37 H 9.586919 7.861397 6.434673 5.687957 6.939032 38 H 11.383172 9.788533 8.053588 7.332770 8.499186 39 H 13.545072 12.069028 10.139481 9.441847 10.506620 40 H 12.379573 11.484465 9.107652 8.437783 9.094060 41 H 9.940746 9.029372 6.679788 5.954388 6.645466 42 H 3.753926 3.345638 1.088804 2.180408 2.839711 43 H 4.134568 2.793424 1.093669 2.154285 3.465692 16 17 18 19 20 16 C 0.000000 17 C 1.388722 0.000000 18 C 2.433859 1.397849 0.000000 19 C 2.756369 2.364723 1.372955 0.000000 20 C 2.401581 2.748312 2.402090 1.366113 0.000000 21 C 3.617818 4.780972 5.099343 4.345438 3.044735 22 C 4.641941 5.863338 6.302219 5.633103 4.381024 23 C 6.653753 7.923370 8.540308 8.001624 6.786211 24 C 6.754823 7.927210 8.326455 7.628717 6.437634 25 C 8.071477 9.173131 9.462840 8.697999 7.561187 26 C 9.199645 10.342319 10.724323 10.019859 8.872232 27 C 10.435692 11.527407 11.825735 11.073332 9.966974 28 C 10.683452 11.680864 11.816140 10.974041 9.936687 29 C 9.732997 10.663216 10.686957 9.783743 8.787940 30 C 8.398620 9.374771 9.460676 8.581176 7.531071 31 C 12.045460 13.003368 13.082122 12.216943 11.221639 32 H 4.604366 4.632096 4.796996 4.824855 4.761152 33 H 4.048162 5.117197 6.038733 5.982305 5.104299 34 H 1.083132 2.134364 3.402107 3.837987 3.396319 35 H 3.405045 2.149496 1.088028 2.172985 3.401788 36 H 3.988410 4.935886 4.951867 3.978751 2.730423 37 H 7.526066 8.807949 9.501731 9.024070 7.819034 38 H 9.228098 10.432010 10.946071 10.328901 9.150574 39 H 11.319468 12.437283 12.795087 12.080428 10.962888 40 H 10.150225 10.986968 10.876262 9.913769 9.000570 41 H 7.720614 8.624512 8.599858 7.658473 6.648562 42 H 4.035294 4.978187 5.064293 4.144386 2.924091 43 H 4.368235 5.586984 6.073157 5.422090 4.157113 21 22 23 24 25 21 C 0.000000 22 C 1.382266 0.000000 23 C 3.804686 2.439086 0.000000 24 C 3.537005 2.229215 1.398054 0.000000 25 C 4.809265 3.603380 2.542058 1.465771 0.000000 26 C 6.029837 4.732171 3.006309 2.504148 1.402582 27 C 7.228254 5.988571 4.390362 3.773138 2.423726 28 C 7.427836 6.337152 5.210607 4.267507 2.801895 29 C 6.478997 5.548285 4.961279 3.755173 2.422996 30 C 5.113195 4.164703 3.789119 2.478227 1.402959 31 C 8.803736 7.746726 6.610173 5.692749 4.227149 32 H 6.519814 7.734474 9.791058 9.933706 11.265291 33 H 4.672929 5.292312 6.617679 7.228783 8.670196 34 H 3.915637 4.713684 6.435132 6.756601 8.134538 35 H 6.147290 7.327630 9.540915 9.297274 10.387730 36 H 1.084861 2.085107 4.469691 3.876639 4.928974 37 H 4.851985 3.502845 1.081497 2.232522 2.927446 38 H 6.207574 4.843249 2.692750 2.737580 2.164664 39 H 8.164803 6.879505 5.045256 4.650667 3.408316 40 H 6.962367 6.191545 5.909605 4.625456 3.407872 41 H 4.478909 3.770481 4.063595 2.666134 2.146711 42 H 2.687689 3.815331 5.967516 5.796333 6.984076 43 H 2.793422 3.426377 5.069301 5.289567 6.606221 26 27 28 29 30 26 C 0.000000 27 C 1.384589 0.000000 28 C 2.412642 1.403276 0.000000 29 C 2.788942 2.427618 1.403544 0.000000 30 C 2.416065 2.790287 2.413401 1.384285 0.000000 31 C 3.714960 2.450000 1.425254 2.452611 3.716951 32 H 12.408043 13.652861 13.870452 12.862440 11.537430 33 H 9.519733 10.871614 11.440533 10.749660 9.381430 34 H 9.150087 10.439140 10.824491 9.985723 8.632249 35 H 11.653225 12.719561 12.660774 11.509009 10.325481 36 H 6.259688 7.331987 7.324903 6.227343 4.927849 37 H 2.865925 4.197574 5.253781 5.292072 4.307695 38 H 1.085645 2.131697 3.390320 3.874526 3.406039 39 H 2.148659 1.084634 2.156944 3.408990 3.874896 40 H 3.873707 3.408807 2.156861 1.084793 2.148284 41 H 3.394091 3.874756 3.401300 2.148541 1.084577 42 H 8.173304 9.325157 9.456528 8.452435 7.167333 43 H 7.594941 8.852223 9.240854 8.451043 7.126249 31 32 33 34 35 31 C 0.000000 32 H 15.222991 0.000000 33 H 12.855013 4.161270 0.000000 34 H 12.212526 4.901481 3.573574 0.000000 35 H 13.892337 5.330763 6.984410 4.277507 0.000000 36 H 8.638614 6.700493 5.468721 4.525618 5.944506 37 H 6.580242 10.637264 7.224177 7.202562 10.494986 38 H 4.579692 12.409860 9.238482 9.052670 11.900255 39 H 2.669440 14.541353 11.587365 11.256025 13.694216 40 H 2.672899 13.203561 11.384873 10.502341 11.643246 41 H 4.598142 10.784878 8.954350 8.066966 9.444243 42 H 10.776755 4.596820 3.839856 4.490465 6.087636 43 H 10.614115 5.164946 2.777750 4.392428 7.143298 36 37 38 39 40 36 H 0.000000 37 H 5.548365 0.000000 38 H 6.610895 2.183034 0.000000 39 H 8.334817 4.639814 2.457757 0.000000 40 H 6.552535 6.319885 4.959260 4.302153 0.000000 41 H 4.113584 4.793496 4.297569 4.959385 2.484413 42 H 2.730841 6.927592 8.330220 10.250390 8.808708 43 H 3.409450 5.876784 7.530776 9.663238 9.005264 41 42 43 41 H 0.000000 42 H 6.447438 0.000000 43 H 6.637549 1.783732 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3462922 0.0569888 0.0542736 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2810.2103325588 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-28350.chk" B after Tr= -0.000887 -0.001459 0.001834 Rot= 1.000000 0.000039 0.000015 0.000039 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36729003. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1765. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1682 173. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1765. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2822 1771. Error on total polarization charges = 0.00474 SCF Done: E(RM06L) = -1754.60264128 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000215954 -0.000037678 -0.000142575 2 9 0.000049670 0.000061567 0.000089527 3 9 -0.000031539 0.000130121 -0.000058521 4 8 0.000135156 -0.000062748 0.000046407 5 1 -0.000131632 0.000006507 -0.000017395 6 7 0.000067425 -0.000001162 0.000132305 7 7 0.000132332 0.000051827 -0.000045884 8 7 0.000021270 -0.000122224 0.000089132 9 7 0.000048808 0.000012783 -0.000016047 10 7 0.000000084 0.000061588 -0.000043578 11 6 -0.000134867 -0.000044857 0.000052291 12 6 -0.000009868 -0.000004002 -0.000146720 13 6 0.000012018 0.000064359 -0.000123179 14 6 0.000136677 0.000186370 -0.000023112 15 6 -0.000142741 -0.000186433 -0.000043353 16 6 0.000012636 0.000059868 0.000124633 17 6 -0.000043725 -0.000139997 -0.000116878 18 6 0.000103316 0.000134584 0.000077522 19 6 -0.000032921 -0.000166465 0.000015915 20 6 -0.000079897 0.000223059 -0.000071455 21 6 -0.000097301 -0.000044603 0.000130103 22 6 -0.000164047 0.000074889 -0.000004552 23 6 -0.000201530 0.000047881 0.000073798 24 6 0.000130823 -0.000070648 -0.000047721 25 6 0.000020266 -0.000053290 -0.000005568 26 6 -0.000024554 0.000070638 0.000062460 27 6 0.000021315 -0.000028229 -0.000083276 28 6 -0.000018839 0.000135263 0.000034162 29 6 0.000018764 -0.000086661 -0.000084145 30 6 -0.000040130 0.000095656 0.000072447 31 6 -0.000000638 -0.000147907 0.000048869 32 1 -0.000001621 0.000003282 0.000009716 33 1 -0.000000859 -0.000031376 -0.000010334 34 1 0.000023467 -0.000046714 -0.000012199 35 1 -0.000010945 0.000006595 -0.000000853 36 1 0.000004218 -0.000062579 0.000019877 37 1 -0.000014503 0.000002506 0.000008299 38 1 0.000005492 -0.000021751 -0.000006296 39 1 -0.000002328 -0.000007724 0.000013786 40 1 -0.000005154 0.000021336 0.000002313 41 1 0.000004562 -0.000012453 -0.000007432 42 1 0.000028029 -0.000042586 0.000030973 43 1 -0.000002642 -0.000028591 -0.000023463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223059 RMS 0.000079812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000346557 RMS 0.000069307 Search for a local minimum. Step number 6 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -2.88D-06 DEPred=-7.98D-06 R= 3.60D-01 Trust test= 3.60D-01 RLast= 3.50D-02 DXMaxT set to 2.52D-01 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00537 0.00992 0.01051 0.01168 0.01212 Eigenvalues --- 0.01371 0.01485 0.01567 0.01633 0.01653 Eigenvalues --- 0.01753 0.01799 0.01828 0.01851 0.01996 Eigenvalues --- 0.02033 0.02044 0.02050 0.02122 0.02131 Eigenvalues --- 0.02144 0.02172 0.02173 0.02180 0.02191 Eigenvalues --- 0.02209 0.02210 0.02213 0.02223 0.02268 Eigenvalues --- 0.02291 0.02324 0.02435 0.02451 0.02475 Eigenvalues --- 0.02522 0.03355 0.04964 0.05498 0.06929 Eigenvalues --- 0.07130 0.07743 0.09341 0.12649 0.14682 Eigenvalues --- 0.15953 0.15979 0.15987 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16017 Eigenvalues --- 0.16805 0.17555 0.19766 0.21999 0.22106 Eigenvalues --- 0.22537 0.22960 0.23485 0.23544 0.23647 Eigenvalues --- 0.23763 0.23979 0.24859 0.24906 0.24948 Eigenvalues --- 0.24972 0.24988 0.24999 0.25085 0.25517 Eigenvalues --- 0.26323 0.26430 0.27217 0.28480 0.33977 Eigenvalues --- 0.34193 0.34464 0.34837 0.34874 0.35032 Eigenvalues --- 0.35137 0.35161 0.35176 0.35299 0.35409 Eigenvalues --- 0.35592 0.35630 0.35944 0.36260 0.36975 Eigenvalues --- 0.39372 0.40793 0.41419 0.41679 0.42275 Eigenvalues --- 0.43752 0.43875 0.44203 0.45134 0.45169 Eigenvalues --- 0.46124 0.46289 0.46671 0.46898 0.48338 Eigenvalues --- 0.48806 0.49477 0.50519 0.51276 0.52269 Eigenvalues --- 0.53153 0.53324 0.53698 0.55020 0.56301 Eigenvalues --- 0.58450 0.62322 1.22429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-6.43259965D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.54009 0.41250 0.04741 Iteration 1 RMS(Cart)= 0.00469129 RMS(Int)= 0.00000489 Iteration 2 RMS(Cart)= 0.00001024 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38410 0.00002 0.00012 0.00006 0.00018 3.38428 R2 3.20712 0.00009 -0.00000 0.00030 0.00030 3.20742 R3 2.54367 -0.00012 -0.00008 -0.00015 -0.00023 2.54344 R4 2.57906 0.00001 -0.00039 0.00028 -0.00010 2.57895 R5 1.82621 0.00013 -0.00038 0.00070 0.00032 1.82653 R6 2.68175 0.00005 0.00023 0.00001 0.00023 2.68198 R7 2.57170 -0.00002 0.00011 -0.00016 -0.00005 2.57165 R8 2.49480 -0.00014 -0.00015 0.00005 -0.00010 2.49470 R9 2.57305 0.00002 -0.00004 0.00024 0.00020 2.57325 R10 2.50336 -0.00004 -0.00006 -0.00000 -0.00006 2.50330 R11 2.55555 0.00006 0.00005 0.00002 0.00007 2.55562 R12 2.72380 -0.00002 -0.00003 -0.00005 -0.00008 2.72372 R13 2.53592 -0.00006 -0.00014 0.00002 -0.00013 2.53579 R14 2.54328 -0.00000 0.00018 -0.00017 0.00001 2.54329 R15 2.20819 -0.00002 0.00002 -0.00003 -0.00002 2.20817 R16 2.04300 -0.00001 -0.00027 0.00036 0.00010 2.04310 R17 2.04164 0.00002 -0.00023 0.00035 0.00012 2.04176 R18 2.92806 0.00008 0.00005 0.00001 0.00006 2.92813 R19 2.05754 -0.00003 -0.00025 0.00032 0.00007 2.05761 R20 2.06674 0.00000 -0.00023 0.00033 0.00010 2.06684 R21 2.95332 0.00012 0.00055 -0.00046 0.00009 2.95341 R22 2.78843 0.00002 -0.00013 0.00019 0.00006 2.78849 R23 2.63817 -0.00008 -0.00008 -0.00002 -0.00010 2.63806 R24 2.63524 0.00029 0.00042 -0.00010 0.00032 2.63556 R25 2.62430 0.00000 -0.00001 0.00004 0.00002 2.62433 R26 2.04682 0.00004 -0.00018 0.00033 0.00015 2.04697 R27 2.64155 0.00004 0.00010 0.00001 0.00011 2.64166 R28 2.59451 -0.00015 -0.00016 -0.00015 -0.00030 2.59421 R29 2.05608 0.00001 -0.00021 0.00029 0.00008 2.05616 R30 2.58158 -0.00013 -0.00005 -0.00015 -0.00020 2.58138 R31 2.61210 -0.00012 0.00004 -0.00017 -0.00013 2.61197 R32 2.05009 -0.00006 -0.00027 0.00024 -0.00003 2.05006 R33 2.64194 -0.00005 -0.00010 -0.00004 -0.00014 2.64180 R34 2.04373 0.00000 -0.00022 0.00030 0.00008 2.04381 R35 2.76991 0.00001 0.00001 0.00001 0.00002 2.76992 R36 2.65050 -0.00002 0.00004 -0.00009 -0.00004 2.65045 R37 2.65121 0.00005 0.00004 0.00004 0.00008 2.65129 R38 2.61649 -0.00007 -0.00003 -0.00008 -0.00011 2.61639 R39 2.05157 0.00002 -0.00024 0.00037 0.00013 2.05171 R40 2.65181 0.00002 0.00003 0.00001 0.00003 2.65184 R41 2.04966 0.00002 -0.00022 0.00033 0.00011 2.04977 R42 2.65231 0.00001 0.00003 -0.00003 0.00000 2.65232 R43 2.69334 -0.00002 -0.00007 0.00004 -0.00004 2.69330 R44 2.61592 -0.00006 -0.00005 -0.00005 -0.00009 2.61583 R45 2.04996 0.00002 -0.00021 0.00033 0.00012 2.05008 R46 2.04955 -0.00000 -0.00020 0.00026 0.00006 2.04961 A1 1.54808 -0.00006 -0.00002 -0.00015 -0.00017 1.54791 A2 1.88699 -0.00005 0.00014 -0.00053 -0.00038 1.88661 A3 1.78197 0.00001 -0.00039 0.00066 0.00027 1.78224 A4 1.77354 -0.00005 -0.00050 0.00073 0.00023 1.77377 A5 1.91522 -0.00000 0.00026 -0.00044 -0.00018 1.91504 A6 2.10037 0.00001 -0.00016 0.00018 0.00002 2.10038 A7 2.25842 -0.00001 -0.00016 0.00034 0.00018 2.25859 A8 1.95601 -0.00005 -0.00005 -0.00006 -0.00011 1.95590 A9 2.02370 0.00004 0.00056 -0.00082 -0.00026 2.02343 A10 2.14587 -0.00001 -0.00025 0.00038 0.00013 2.14600 A11 2.11358 -0.00003 -0.00031 0.00043 0.00012 2.11371 A12 1.93017 -0.00000 0.00008 -0.00012 -0.00005 1.93012 A13 2.21758 -0.00002 -0.00001 -0.00007 -0.00007 2.21751 A14 2.13542 0.00003 -0.00007 0.00019 0.00012 2.13555 A15 1.94827 0.00005 0.00002 0.00016 0.00019 1.94845 A16 1.87950 0.00004 0.00044 0.00006 0.00049 1.88000 A17 1.91459 -0.00008 -0.00035 -0.00021 -0.00056 1.91403 A18 1.92423 0.00003 0.00045 -0.00009 0.00036 1.92458 A19 1.88392 -0.00004 -0.00036 -0.00005 -0.00041 1.88351 A20 1.91341 -0.00000 -0.00020 0.00013 -0.00008 1.91333 A21 1.82007 -0.00012 -0.00059 0.00004 -0.00056 1.81951 A22 1.93829 -0.00004 -0.00053 0.00004 -0.00049 1.93780 A23 1.95662 -0.00006 -0.00060 -0.00023 -0.00083 1.95578 A24 1.89644 0.00017 0.00072 0.00013 0.00085 1.89729 A25 1.94212 0.00010 0.00036 0.00044 0.00080 1.94292 A26 1.90839 -0.00004 0.00062 -0.00037 0.00025 1.90864 A27 2.09129 -0.00028 -0.00073 0.00023 -0.00050 2.09079 A28 2.11199 0.00035 0.00083 -0.00030 0.00054 2.11252 A29 2.07292 -0.00006 -0.00007 0.00008 0.00002 2.07294 A30 2.08330 0.00004 0.00030 -0.00018 0.00012 2.08342 A31 2.12269 -0.00002 -0.00029 0.00021 -0.00008 2.12261 A32 2.07516 -0.00002 0.00002 -0.00011 -0.00009 2.07507 A33 2.07040 0.00001 0.00002 0.00005 0.00007 2.07047 A34 2.08743 0.00001 0.00012 -0.00009 0.00003 2.08746 A35 2.12437 -0.00002 -0.00016 0.00006 -0.00011 2.12427 A36 2.04506 -0.00000 -0.00020 0.00007 -0.00014 2.04492 A37 2.07990 0.00001 0.00008 0.00003 0.00011 2.08001 A38 2.15712 -0.00001 0.00011 -0.00010 0.00001 2.15713 A39 2.13905 0.00010 0.00056 -0.00009 0.00047 2.13952 A40 2.06738 0.00022 0.00074 -0.00030 0.00044 2.06783 A41 2.11458 -0.00016 -0.00029 0.00018 -0.00012 2.11447 A42 2.09934 -0.00006 -0.00045 0.00010 -0.00035 2.09899 A43 2.23473 -0.00027 -0.00026 -0.00037 -0.00063 2.23410 A44 2.04388 0.00016 0.00037 0.00009 0.00045 2.04434 A45 2.00441 0.00011 -0.00011 0.00030 0.00018 2.00459 A46 1.96476 0.00008 0.00005 0.00014 0.00018 1.96494 A47 2.18501 -0.00019 -0.00021 -0.00021 -0.00042 2.18459 A48 2.13213 0.00011 0.00015 0.00004 0.00020 2.13232 A49 1.95022 -0.00000 0.00002 0.00000 0.00002 1.95024 A50 2.09964 0.00001 -0.00007 0.00013 0.00007 2.09971 A51 2.23327 -0.00001 0.00006 -0.00013 -0.00007 2.23320 A52 2.00552 0.00004 0.00002 0.00009 0.00011 2.00563 A53 2.09353 -0.00002 0.00001 -0.00011 -0.00010 2.09343 A54 2.18412 -0.00002 -0.00004 0.00002 -0.00001 2.18410 A55 2.12248 -0.00000 -0.00008 0.00011 0.00002 2.12250 A56 2.08555 0.00002 0.00006 -0.00001 0.00005 2.08560 A57 2.07516 -0.00002 0.00002 -0.00009 -0.00007 2.07509 A58 2.10876 0.00002 -0.00000 0.00006 0.00005 2.10882 A59 2.10093 -0.00001 0.00003 -0.00009 -0.00006 2.10087 A60 2.07349 -0.00000 -0.00003 0.00003 0.00001 2.07349 A61 2.09190 0.00001 -0.00005 0.00011 0.00006 2.09197 A62 2.10266 -0.00000 -0.00002 0.00001 -0.00001 2.10265 A63 2.08862 -0.00001 0.00007 -0.00012 -0.00005 2.08857 A64 2.08990 -0.00003 0.00008 -0.00021 -0.00013 2.08977 A65 2.09496 -0.00003 -0.00006 0.00004 -0.00002 2.09494 A66 2.09833 0.00005 -0.00002 0.00016 0.00015 2.09847 A67 2.09303 0.00002 -0.00005 0.00014 0.00010 2.09313 A68 2.08788 -0.00001 0.00007 -0.00014 -0.00007 2.08781 A69 2.10227 -0.00001 -0.00002 -0.00000 -0.00003 2.10224 A70 2.10761 -0.00001 0.00000 -0.00001 -0.00001 2.10760 A71 2.07258 -0.00001 0.00005 -0.00015 -0.00010 2.07248 A72 2.10300 0.00002 -0.00005 0.00016 0.00011 2.10310 A73 3.13843 0.00016 0.00115 0.00314 0.00429 3.14271 A74 3.14160 0.00000 0.00004 -0.00001 0.00003 3.14163 D1 -0.01550 0.00009 0.00146 0.00124 0.00270 -0.01280 D2 3.07238 0.00006 0.00125 0.00051 0.00175 3.07414 D3 0.00678 -0.00009 -0.00159 -0.00117 -0.00277 0.00402 D4 3.13841 -0.00003 -0.00042 -0.00047 -0.00089 3.13752 D5 -2.98612 -0.00002 -0.00088 0.00140 0.00052 -2.98560 D6 -0.94661 0.00009 -0.00062 0.00159 0.00098 -0.94563 D7 1.19396 -0.00003 -0.00063 0.00098 0.00035 1.19431 D8 0.00343 0.00006 0.00054 0.00053 0.00107 0.00450 D9 3.13596 0.00000 0.00015 -0.00028 -0.00012 3.13583 D10 -0.01321 -0.00003 -0.00037 -0.00013 -0.00051 -0.01372 D11 3.13136 -0.00002 0.00005 -0.00046 -0.00041 3.13095 D12 -0.01523 0.00004 0.00020 0.00055 0.00075 -0.01449 D13 -3.02482 0.00003 0.00064 0.00002 0.00067 -3.02416 D14 0.00735 -0.00006 -0.00047 -0.00068 -0.00114 0.00620 D15 -3.12536 -0.00000 -0.00008 0.00011 0.00003 -3.12533 D16 0.01895 -0.00000 0.00013 -0.00028 -0.00015 0.01880 D17 -3.12546 -0.00001 -0.00027 0.00003 -0.00024 -3.12570 D18 3.01302 0.00000 -0.00037 0.00028 -0.00008 3.01293 D19 -0.13139 -0.00000 -0.00077 0.00060 -0.00017 -0.13156 D20 1.71264 0.00007 0.00053 0.00036 0.00090 1.71354 D21 -0.40178 -0.00002 -0.00032 0.00034 0.00001 -0.40177 D22 -2.48318 -0.00000 -0.00014 0.00027 0.00013 -2.48305 D23 -1.26793 0.00007 0.00104 -0.00021 0.00083 -1.26710 D24 2.90083 -0.00003 0.00019 -0.00024 -0.00005 2.90078 D25 0.81943 -0.00001 0.00037 -0.00031 0.00007 0.81950 D26 0.02008 -0.00006 -0.00090 -0.00095 -0.00185 0.01823 D27 -3.06966 -0.00002 -0.00068 -0.00024 -0.00091 -3.07057 D28 -0.01521 -0.00001 -0.00035 0.00004 -0.00030 -0.01551 D29 3.13214 0.00002 0.00015 0.00044 0.00059 3.13273 D30 1.19329 -0.00007 -0.00403 0.00001 -0.00402 1.18927 D31 -0.87503 -0.00004 -0.00345 -0.00011 -0.00357 -0.87860 D32 -2.97710 -0.00017 -0.00492 -0.00001 -0.00493 -2.98204 D33 -3.00168 0.00003 -0.00317 0.00013 -0.00304 -3.00472 D34 1.21318 0.00006 -0.00259 0.00001 -0.00259 1.21060 D35 -0.88889 -0.00006 -0.00406 0.00011 -0.00395 -0.89284 D36 -0.91209 0.00002 -0.00338 0.00020 -0.00317 -0.91526 D37 -2.98041 0.00005 -0.00280 0.00007 -0.00272 -2.98313 D38 1.20070 -0.00007 -0.00427 0.00018 -0.00409 1.19661 D39 -0.09135 -0.00004 -0.00098 -0.00072 -0.00169 -0.09304 D40 -3.10467 -0.00005 -0.00134 -0.00080 -0.00214 -3.10682 D41 1.90081 -0.00010 -0.00156 -0.00058 -0.00214 1.89867 D42 -1.11251 -0.00012 -0.00193 -0.00066 -0.00259 -1.11510 D43 -2.25955 0.00010 -0.00029 -0.00019 -0.00047 -2.26003 D44 1.01031 0.00008 -0.00065 -0.00027 -0.00092 1.00938 D45 0.21662 -0.00002 0.00036 -0.00089 -0.00052 0.21610 D46 -2.94524 -0.00000 0.00015 -0.00020 -0.00005 -2.94529 D47 -1.81412 0.00011 0.00125 -0.00107 0.00019 -1.81393 D48 1.30720 0.00012 0.00104 -0.00038 0.00066 1.30786 D49 2.37405 -0.00014 -0.00029 -0.00126 -0.00155 2.37250 D50 -0.78782 -0.00013 -0.00049 -0.00058 -0.00107 -0.78889 D51 -3.03390 -0.00002 -0.00050 0.00048 -0.00002 -3.03392 D52 0.03847 -0.00004 0.00006 -0.00088 -0.00082 0.03765 D53 -0.01771 0.00002 -0.00008 0.00054 0.00046 -0.01725 D54 3.05466 0.00001 0.00049 -0.00083 -0.00034 3.05432 D55 -0.00991 -0.00001 0.00046 -0.00000 0.00045 -0.00946 D56 3.06657 -0.00001 0.00050 -0.00037 0.00013 3.06670 D57 -3.02456 -0.00001 0.00015 -0.00010 0.00005 -3.02451 D58 0.05192 -0.00001 0.00019 -0.00047 -0.00028 0.05165 D59 -3.13553 -0.00000 0.00023 -0.00045 -0.00021 -3.13574 D60 -0.04175 -0.00002 -0.00015 -0.00013 -0.00028 -0.04203 D61 0.07339 0.00001 -0.00030 0.00087 0.00057 0.07396 D62 -3.11602 -0.00000 -0.00069 0.00119 0.00050 -3.11552 D63 -3.12442 -0.00002 -0.00015 -0.00002 -0.00018 -3.12459 D64 0.06601 0.00000 0.00001 0.00016 0.00017 0.06617 D65 0.06545 -0.00000 0.00024 -0.00035 -0.00011 0.06534 D66 -3.02732 0.00002 0.00040 -0.00017 0.00023 -3.02708 D67 -0.03063 0.00002 -0.00011 0.00043 0.00031 -0.03032 D68 3.05977 0.00000 -0.00029 0.00024 -0.00004 3.05973 D69 3.04710 -0.00000 -0.00001 -0.00042 -0.00043 3.04667 D70 -0.02760 -0.00001 -0.00010 -0.00002 -0.00012 -0.02772 D71 0.03803 0.00003 0.00016 0.00062 0.00078 0.03881 D72 3.12103 -0.00001 -0.00008 -0.00018 -0.00026 3.12077 D73 -3.08367 0.00002 0.00036 -0.00005 0.00031 -3.08336 D74 -0.00068 -0.00002 0.00012 -0.00085 -0.00072 -0.00140 D75 0.00308 0.00008 0.00149 0.00093 0.00242 0.00550 D76 3.13856 0.00005 0.00096 0.00051 0.00148 3.14004 D77 -3.12760 0.00001 0.00021 0.00015 0.00036 -3.12724 D78 0.00788 -0.00002 -0.00032 -0.00026 -0.00058 0.00730 D79 -3.11305 -0.00001 -0.00067 0.00038 -0.00029 -3.11335 D80 0.02691 -0.00001 -0.00062 0.00044 -0.00018 0.02673 D81 0.03493 0.00002 -0.00012 0.00082 0.00070 0.03563 D82 -3.10829 0.00002 -0.00007 0.00088 0.00081 -3.10748 D83 3.14129 0.00000 0.00001 0.00007 0.00007 3.14136 D84 0.00302 0.00000 -0.00005 0.00016 0.00011 0.00314 D85 0.00132 -0.00000 -0.00005 0.00000 -0.00004 0.00128 D86 -3.13695 -0.00000 -0.00010 0.00009 -0.00000 -3.13695 D87 -3.14117 -0.00000 -0.00003 -0.00007 -0.00010 -3.14127 D88 0.00039 -0.00000 -0.00001 -0.00013 -0.00014 0.00025 D89 -0.00117 0.00000 0.00002 -0.00001 0.00002 -0.00115 D90 3.14039 -0.00000 0.00004 -0.00006 -0.00002 3.14037 D91 -0.00061 0.00000 0.00003 0.00000 0.00003 -0.00057 D92 -3.14085 0.00000 -0.00001 0.00004 0.00002 -3.14083 D93 3.13771 0.00000 0.00008 -0.00009 -0.00001 3.13771 D94 -0.00254 -0.00000 0.00004 -0.00005 -0.00001 -0.00255 D95 -0.00028 -0.00000 0.00001 -0.00000 0.00000 -0.00027 D96 -3.14088 -0.00000 -0.00002 -0.00002 -0.00004 -3.14092 D97 3.13998 0.00000 0.00005 -0.00004 0.00001 3.13999 D98 -0.00062 -0.00000 0.00002 -0.00005 -0.00003 -0.00065 D99 0.00043 -0.00000 -0.00003 0.00000 -0.00003 0.00040 D100 -3.14108 0.00000 -0.00001 0.00003 0.00001 -3.14107 D101 3.14103 0.00000 -0.00000 0.00001 0.00001 3.14104 D102 -0.00048 0.00000 0.00001 0.00004 0.00005 -0.00043 D103 0.00030 0.00000 0.00001 0.00000 0.00002 0.00032 D104 -3.14125 0.00000 -0.00000 0.00006 0.00006 -3.14120 D105 -3.14137 -0.00000 -0.00000 -0.00002 -0.00002 -3.14140 D106 0.00026 0.00000 -0.00002 0.00003 0.00002 0.00027 Item Value Threshold Converged? Maximum Force 0.000347 0.000002 NO RMS Force 0.000069 0.000001 NO Maximum Displacement 0.027729 0.000006 NO RMS Displacement 0.004691 0.000004 NO Predicted change in Energy=-3.214967D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.210015 5.351054 7.783111 2 9 0 0.042568 7.358555 1.083479 3 9 0 2.840805 10.171090 4.826393 4 8 0 2.578666 5.935582 5.057957 5 1 0 1.627313 5.765141 5.068636 6 7 0 4.918769 6.183444 1.625567 7 7 0 4.779094 8.223682 2.626296 8 7 0 4.642496 7.224047 3.540797 9 7 0 1.786294 7.728763 8.793349 10 7 0 0.043877 9.115909 16.068247 11 6 0 4.945323 7.538667 1.504724 12 6 0 4.715268 6.024665 2.920226 13 6 0 4.292539 7.528452 4.905461 14 6 0 2.776611 7.337033 5.162877 15 6 0 1.979912 8.100337 4.055979 16 6 0 1.298391 7.382110 3.071852 17 6 0 0.701619 8.065300 2.020331 18 6 0 0.721887 9.461042 1.945219 19 6 0 1.425922 10.130744 2.914962 20 6 0 2.058548 9.488036 3.940965 21 6 0 2.388205 7.853777 6.489347 22 6 0 2.107791 7.132857 7.634820 23 6 0 1.828875 5.505276 9.429849 24 6 0 1.640057 6.841529 9.794719 25 6 0 1.299078 7.308177 11.141747 26 6 0 1.171154 6.417708 12.217792 27 6 0 0.848687 6.876315 13.483740 28 6 0 0.646754 8.248143 13.699480 29 6 0 0.773523 9.147236 12.629199 30 6 0 1.096132 8.677939 11.367536 31 6 0 0.315486 8.724294 15.001339 32 1 0 5.101191 8.042035 0.560672 33 1 0 4.617160 5.090458 3.454091 34 1 0 1.276615 6.299117 3.071794 35 1 0 0.151276 9.958513 1.163665 36 1 0 2.326384 8.930990 6.601958 37 1 0 1.751138 4.627269 10.056578 38 1 0 1.327227 5.353337 12.071041 39 1 0 0.751902 6.182633 14.311988 40 1 0 0.617497 10.207437 12.798142 41 1 0 1.196796 9.364512 10.533953 42 1 0 4.580692 8.560463 5.099099 43 1 0 4.835465 6.862329 5.582026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.322086 0.000000 3 F 5.689712 5.454345 0.000000 4 O 2.811413 4.924745 4.249926 0.000000 5 H 2.807024 4.575134 4.576421 0.966559 0.000000 6 N 6.778317 5.045006 5.519470 4.161589 4.781567 7 N 6.437772 5.056027 3.519914 3.998783 4.684354 8 N 5.236630 5.216880 3.685635 2.867283 3.681580 9 N 2.617941 7.913262 4.776368 4.218590 4.213617 10 N 9.354665 15.087463 11.632519 11.737381 11.607168 11 C 7.189278 4.924114 4.732033 4.560309 5.182283 12 C 5.511596 5.194903 4.933550 3.023722 3.770740 13 C 4.166395 5.718274 3.016176 2.344750 3.199894 14 C 3.336281 4.910900 2.854684 1.419245 1.949515 15 C 4.637135 3.624817 2.371222 2.459396 2.569618 16 C 5.210778 2.351866 3.638112 2.770588 2.590352 17 C 6.546145 1.345931 4.109069 4.157664 3.929351 18 C 7.292977 2.371607 3.646251 5.056247 4.922927 19 C 6.867250 3.599032 2.378464 4.849808 4.872100 20 C 5.647978 4.094397 1.364724 3.760070 3.913765 21 C 2.822977 5.913600 2.887941 2.400964 2.638139 22 C 1.790882 6.872856 4.201837 2.880176 2.947339 23 C 1.697291 8.734267 6.632167 4.456545 4.373596 24 C 2.567671 8.871583 6.100167 4.913110 4.847127 25 C 3.992564 10.136572 7.103301 6.366621 6.274661 26 C 4.677967 11.230842 8.456263 7.312781 7.193355 27 C 6.056137 12.435789 9.474900 8.652839 8.523787 28 C 6.770549 12.661749 9.340410 9.151838 9.034283 29 C 6.321318 11.706293 8.136689 8.420034 8.326442 30 C 5.015675 10.421736 6.932527 7.037700 6.960078 31 C 8.189676 13.987370 10.583004 10.572121 10.446821 32 H 8.231883 5.131290 5.276229 5.570085 6.129748 33 H 4.960108 5.629472 5.554410 2.728017 3.464266 34 H 4.895566 2.568789 4.529622 2.402569 2.096544 35 H 8.323711 2.603465 4.549103 6.102599 5.917082 36 H 3.771552 6.175919 2.226008 3.379357 3.586415 37 H 2.429627 9.533920 7.699102 5.232848 5.117583 38 H 4.377861 11.242676 8.831002 7.147619 7.020920 39 H 6.741206 13.299601 10.499897 9.435847 9.294095 40 H 7.160384 12.069797 8.276062 9.055683 8.972123 41 H 4.970069 9.729726 5.994129 6.607092 6.558240 42 H 4.808777 6.177730 2.386566 3.301485 4.066595 43 H 3.744558 6.592042 3.936693 2.495326 3.429232 6 7 8 9 10 6 N 0.000000 7 N 2.276738 0.000000 8 N 2.197109 1.361705 0.000000 9 N 7.973551 6.872724 6.000160 0.000000 10 N 15.522723 14.279510 13.478258 7.608176 0.000000 11 C 1.360859 1.324689 2.082375 7.946047 15.446944 12 C 1.320139 2.219491 1.352376 6.780590 14.291540 13 C 3.599850 2.432010 1.441332 4.630017 12.049022 14 C 4.293271 3.351168 2.474962 3.783452 11.382413 15 C 4.268286 3.145573 2.850026 4.755862 12.209595 16 C 4.078686 3.608609 3.380522 5.752716 13.171414 17 C 4.634822 4.125297 4.306975 6.867572 14.102494 18 C 5.334665 4.296028 4.787608 7.143573 14.143505 19 C 5.426205 3.868330 4.380286 6.360410 13.264571 20 C 4.945934 3.275411 3.458694 5.168636 12.299120 21 C 5.731503 4.558108 3.764616 2.384607 9.942041 22 C 6.701799 5.780231 4.816022 1.341884 8.905893 23 C 8.421056 7.898219 6.749191 2.313188 7.764742 24 C 8.827122 7.946710 6.947842 1.345850 6.861322 25 C 10.243284 9.244543 8.304213 2.435004 5.395723 26 C 11.238093 10.405555 9.380332 3.718074 4.834981 27 C 12.556349 11.625300 10.647817 4.858554 3.513286 28 C 12.972759 11.819147 10.964195 5.063441 2.593749 29 C 12.126296 10.814602 10.063133 4.213255 3.515739 30 C 10.758300 9.496307 8.714834 2.829081 4.836915 31 C 14.372105 13.164957 12.341709 6.457050 1.168515 32 H 2.149799 2.098462 3.124204 8.880520 16.346697 33 H 2.151532 3.244774 2.135500 6.594097 14.008429 34 H 3.920490 4.021166 3.522018 5.919446 13.355214 35 H 6.098647 5.154186 5.770539 8.115242 14.928767 36 H 6.247715 4.724613 4.201040 2.557193 9.739335 37 H 9.139887 8.792713 7.586739 3.349067 7.694335 38 H 11.076831 10.457413 9.341072 4.073900 5.637516 39 H 13.353205 12.527552 11.499558 5.823733 3.491397 40 H 12.630119 11.167839 10.526142 4.852657 3.494862 41 H 10.165217 8.755878 8.084471 2.460262 5.658571 42 H 4.222551 2.503506 2.053809 4.706152 11.883325 43 H 4.015145 3.254658 2.081992 4.512288 11.747288 11 12 13 14 15 11 C 0.000000 12 C 2.085372 0.000000 13 C 3.462838 2.526110 0.000000 14 C 4.257470 3.241941 1.549498 0.000000 15 C 3.951967 3.616700 2.529213 1.562877 0.000000 16 C 3.972470 3.679768 3.514037 2.561162 1.396003 17 C 4.307228 4.591663 4.637551 3.835564 2.403980 18 C 4.661221 5.357837 5.024688 4.368824 2.808817 19 C 4.592801 5.261151 4.353332 3.831750 2.394030 20 C 4.250738 4.482745 3.124250 2.575946 1.394676 21 C 5.611115 4.636754 2.498203 1.475604 2.479672 22 C 6.767152 5.500401 3.518383 2.568951 3.709511 23 C 8.755258 7.139763 5.534706 4.739261 5.969559 24 C 8.951805 7.575147 5.604675 4.794919 5.885001 25 C 10.306330 8.995063 6.921025 6.158800 7.162343 26 C 11.413620 9.957909 8.027888 7.293454 8.372605 27 C 12.677459 11.281116 9.266729 8.553708 9.573953 28 C 12.949638 11.734094 9.546962 8.845338 9.736338 29 C 11.989385 10.933981 8.640605 7.939468 8.720749 30 C 10.648440 9.565304 7.300463 6.566569 7.387392 31 C 14.317811 13.137707 10.916673 10.236062 11.088757 32 H 1.081160 3.128292 4.449143 5.203939 4.686465 33 H 3.146657 1.080453 2.855813 3.369669 4.046815 34 H 4.177512 3.452916 3.737565 2.774866 2.169709 35 H 5.380973 6.276200 6.087388 5.455112 3.893869 36 H 5.897390 5.263900 2.951437 2.194165 2.700377 37 H 9.581925 7.852789 6.435029 5.687067 6.936983 38 H 11.380393 9.780947 8.054176 7.332019 8.497837 39 H 13.544358 12.062564 10.140518 9.441310 10.505776 40 H 12.385222 11.483054 9.109188 8.437907 9.095134 41 H 9.945459 9.027904 6.680918 5.954406 6.646470 42 H 3.754538 3.346022 1.088840 2.180724 2.839696 43 H 4.134476 2.793082 1.093722 2.154045 3.466362 16 17 18 19 20 16 C 0.000000 17 C 1.388734 0.000000 18 C 2.433848 1.397908 0.000000 19 C 2.756060 2.364537 1.372796 0.000000 20 C 2.401691 2.748502 2.402164 1.366006 0.000000 21 C 3.617932 4.781361 5.099903 4.345894 3.045280 22 C 4.640898 5.862529 6.301804 5.632880 4.381080 23 C 6.650417 7.919936 8.537751 8.000068 6.785498 24 C 6.753215 7.925868 8.325836 7.628621 6.437824 25 C 8.070234 9.172263 9.462775 8.698447 7.561736 26 C 9.197525 10.340368 10.723314 10.019690 8.872443 27 C 10.433862 11.525843 11.825158 11.073553 9.967418 28 C 10.682749 11.680709 11.816912 10.975296 9.937762 29 C 9.733141 10.664137 10.688712 9.785669 8.789360 30 C 8.398717 9.375564 9.462207 8.582856 7.532361 31 C 12.044925 13.003458 13.083204 12.218497 11.222898 32 H 4.604651 4.635447 4.807167 4.838697 4.772313 33 H 4.051173 5.122188 6.045813 5.989920 5.110991 34 H 1.083212 2.134384 3.402156 3.837741 3.396480 35 H 3.405130 2.149654 1.088073 2.172885 3.401828 36 H 3.989668 4.937670 4.953846 3.980476 2.731835 37 H 7.522003 8.803568 9.498361 9.022012 7.818075 38 H 9.225083 10.428945 10.944037 10.327979 9.150340 39 H 11.317158 12.435103 12.793977 12.080319 10.963172 40 H 10.151197 10.988950 10.879060 9.916486 9.002431 41 H 7.721606 8.626407 8.602396 7.660851 6.650216 42 H 4.033825 4.977067 5.064423 4.145939 2.926239 43 H 4.368299 5.587619 6.074636 5.424090 4.159169 21 22 23 24 25 21 C 0.000000 22 C 1.382196 0.000000 23 C 3.804584 2.439046 0.000000 24 C 3.536928 2.229083 1.397983 0.000000 25 C 4.809231 3.603233 2.541993 1.465779 0.000000 26 C 6.029808 4.732056 3.006286 2.504151 1.402559 27 C 7.228214 5.988407 4.390278 3.773108 2.423693 28 C 7.427934 6.337081 5.210612 4.267595 2.801975 29 C 6.479044 5.548136 4.961197 3.755188 2.422986 30 C 5.113260 4.164601 3.789107 2.478307 1.403003 31 C 8.803861 7.746653 6.610138 5.692818 4.227209 32 H 6.522646 7.735025 9.788028 9.934198 11.267375 33 H 4.670861 5.286475 6.607291 7.220316 8.661870 34 H 3.915643 4.712449 6.431177 6.754556 8.132825 35 H 6.147899 7.327219 9.538106 9.296621 10.387678 36 H 1.084846 2.085154 4.469899 3.876933 4.929357 37 H 4.851943 3.502868 1.081540 2.232456 2.927322 38 H 6.207511 4.843143 2.692700 2.737557 2.164666 39 H 8.164798 6.879385 5.045192 4.650665 3.408325 40 H 6.962472 6.191439 5.909582 4.625528 3.407919 41 H 4.478908 3.770301 4.063529 2.666156 2.146716 42 H 2.690575 3.818793 5.971772 5.800941 6.989335 43 H 2.792003 3.424522 5.068226 5.287519 6.604189 26 27 28 29 30 26 C 0.000000 27 C 1.384532 0.000000 28 C 2.412651 1.403294 0.000000 29 C 2.788850 2.427545 1.403545 0.000000 30 C 2.416031 2.790233 2.413427 1.384236 0.000000 31 C 3.714921 2.449987 1.425235 2.452698 3.716999 32 H 12.408548 13.654610 13.874897 12.868547 11.542667 33 H 9.509942 10.862068 11.432545 10.743071 9.374980 34 H 9.147374 10.436709 10.823268 9.985432 8.631958 35 H 11.652089 12.718907 12.661656 11.511031 10.327227 36 H 6.260090 7.332407 7.325452 6.227822 4.928314 37 H 2.865815 4.197387 5.253677 5.291900 4.307618 38 H 1.085717 2.131708 3.390392 3.874506 3.406069 39 H 2.148649 1.084692 2.156978 3.408976 3.874900 40 H 3.873679 3.408793 2.156873 1.084857 2.148276 41 H 3.394057 3.874732 3.401380 2.148586 1.084608 42 H 8.178761 9.330939 9.462556 8.458206 7.172814 43 H 7.593303 8.850518 9.238985 8.448835 7.123986 31 32 33 34 35 31 C 0.000000 32 H 15.228306 0.000000 33 H 12.847104 4.161486 0.000000 34 H 12.211441 4.896006 3.572989 0.000000 35 H 13.893577 5.342111 6.992005 4.277678 0.000000 36 H 8.639214 6.707230 5.468675 4.526679 5.946591 37 H 6.580074 10.632766 7.212590 7.197740 10.491217 38 H 4.579696 12.408082 9.227383 9.048951 11.897957 39 H 2.669402 14.542090 11.577003 11.253038 13.692934 40 H 2.673013 13.211667 11.379458 10.502916 11.646475 41 H 4.598273 10.791644 8.949350 8.067641 9.447130 42 H 10.783004 4.597499 3.840353 4.487824 6.087850 43 H 10.612285 5.164911 2.777640 4.391342 7.144921 36 37 38 39 40 36 H 0.000000 37 H 5.548632 0.000000 38 H 6.611262 2.182873 0.000000 39 H 8.335288 4.639628 2.457758 0.000000 40 H 6.553038 6.319778 4.959303 4.302191 0.000000 41 H 4.113939 4.793397 4.297578 4.959418 2.484484 42 H 2.734554 6.932027 8.335387 10.256268 8.814460 43 H 3.408094 5.876239 7.529416 9.661766 9.002963 41 42 43 41 H 0.000000 42 H 6.452510 0.000000 43 H 6.634939 1.783756 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3460317 0.0570024 0.0542708 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2810.0413246698 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-28350.chk" B after Tr= 0.002414 -0.000491 0.000081 Rot= 1.000000 0.000008 -0.000009 -0.000089 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36792012. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3185. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2025 756. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3185. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1930 47. Error on total polarization charges = 0.00474 SCF Done: E(RM06L) = -1754.60264383 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000039855 -0.000029471 -0.000012491 2 9 0.000018244 0.000019689 0.000036246 3 9 0.000012272 0.000032565 -0.000003958 4 8 -0.000028696 -0.000078025 0.000007558 5 1 0.000032187 0.000005680 -0.000024637 6 7 -0.000030029 -0.000090101 0.000025290 7 7 -0.000062870 0.000139002 0.000020853 8 7 0.000003948 0.000015080 -0.000060340 9 7 -0.000016916 -0.000001931 -0.000027478 10 7 -0.000000348 -0.000088749 0.000034043 11 6 0.000038313 -0.000070191 0.000164694 12 6 0.000017014 -0.000019512 -0.000110604 13 6 0.000014344 0.000019943 -0.000024449 14 6 0.000061270 0.000096838 -0.000048557 15 6 -0.000021336 -0.000061306 0.000016452 16 6 0.000009039 -0.000003957 0.000025741 17 6 -0.000021227 -0.000061392 -0.000066712 18 6 0.000009013 0.000048521 0.000009285 19 6 0.000002018 -0.000033357 0.000011059 20 6 -0.000022529 0.000051906 -0.000055897 21 6 -0.000004386 0.000035079 0.000045139 22 6 0.000029688 0.000031213 0.000011679 23 6 0.000027069 -0.000003339 0.000061131 24 6 -0.000013434 -0.000033824 -0.000011796 25 6 -0.000001666 -0.000023949 -0.000001928 26 6 0.000001969 -0.000019735 0.000018067 27 6 0.000006039 -0.000023272 -0.000025887 28 6 -0.000006622 -0.000101122 0.000073100 29 6 -0.000000836 0.000029301 -0.000016346 30 6 -0.000015222 0.000046183 0.000021259 31 6 -0.000005535 0.000195555 -0.000095305 32 1 -0.000008885 -0.000015840 0.000045917 33 1 0.000009749 0.000018751 -0.000032093 34 1 0.000008847 0.000013327 -0.000007716 35 1 0.000003931 -0.000014219 0.000014223 36 1 0.000003452 -0.000039620 -0.000000080 37 1 0.000002723 0.000026309 -0.000008153 38 1 0.000000758 0.000024077 0.000002501 39 1 0.000001660 0.000013449 -0.000018121 40 1 -0.000001099 -0.000017483 -0.000003568 41 1 -0.000004379 -0.000015974 0.000017574 42 1 -0.000000488 -0.000027320 0.000005263 43 1 -0.000007188 0.000011220 -0.000010960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195555 RMS 0.000043108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000215106 RMS 0.000031352 Search for a local minimum. Step number 7 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -2.56D-06 DEPred=-3.21D-06 R= 7.96D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-02 DXNew= 4.2426D-01 4.3741D-02 Trust test= 7.96D-01 RLast= 1.46D-02 DXMaxT set to 2.52D-01 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00522 0.00971 0.01016 0.01169 0.01205 Eigenvalues --- 0.01337 0.01486 0.01561 0.01627 0.01673 Eigenvalues --- 0.01753 0.01799 0.01828 0.01952 0.02011 Eigenvalues --- 0.02044 0.02050 0.02113 0.02122 0.02131 Eigenvalues --- 0.02156 0.02172 0.02173 0.02178 0.02183 Eigenvalues --- 0.02209 0.02212 0.02213 0.02265 0.02291 Eigenvalues --- 0.02324 0.02415 0.02438 0.02472 0.02490 Eigenvalues --- 0.03026 0.03674 0.05155 0.05497 0.06901 Eigenvalues --- 0.07049 0.07901 0.09349 0.12669 0.14909 Eigenvalues --- 0.15791 0.15978 0.15986 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16012 0.16031 Eigenvalues --- 0.16862 0.17841 0.19316 0.22003 0.22307 Eigenvalues --- 0.22686 0.22955 0.23484 0.23551 0.23652 Eigenvalues --- 0.23744 0.23960 0.24872 0.24943 0.24959 Eigenvalues --- 0.24981 0.24999 0.25017 0.25173 0.25767 Eigenvalues --- 0.26408 0.26746 0.28173 0.30998 0.33853 Eigenvalues --- 0.34256 0.34334 0.34839 0.34905 0.35020 Eigenvalues --- 0.35086 0.35142 0.35183 0.35308 0.35430 Eigenvalues --- 0.35607 0.35678 0.36181 0.36303 0.37256 Eigenvalues --- 0.39591 0.40809 0.41421 0.41694 0.42273 Eigenvalues --- 0.43786 0.43856 0.44210 0.45113 0.45176 Eigenvalues --- 0.46070 0.46411 0.46673 0.46991 0.48276 Eigenvalues --- 0.48915 0.49472 0.50726 0.50899 0.51312 Eigenvalues --- 0.52964 0.53565 0.53744 0.55071 0.56192 Eigenvalues --- 0.58679 0.63552 1.22420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.68210631D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.56710 0.18376 0.22757 0.02156 Iteration 1 RMS(Cart)= 0.00114596 RMS(Int)= 0.00000224 Iteration 2 RMS(Cart)= 0.00000226 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 3.38428 0.00003 -0.00001 0.00013 0.00012 3.38440 R2 3.20742 0.00003 -0.00013 0.00028 0.00015 3.20757 R3 2.54344 -0.00005 0.00006 -0.00017 -0.00011 2.54333 R4 2.57895 0.00002 -0.00016 0.00020 0.00003 2.57899 R5 1.82653 -0.00003 -0.00034 0.00047 0.00012 1.82665 R6 2.68198 0.00007 0.00002 0.00013 0.00015 2.68214 R7 2.57165 0.00001 0.00008 -0.00011 -0.00002 2.57163 R8 2.49470 -0.00014 -0.00004 -0.00010 -0.00014 2.49456 R9 2.57325 -0.00006 -0.00011 0.00013 0.00002 2.57327 R10 2.50330 -0.00002 -0.00000 -0.00003 -0.00004 2.50326 R11 2.55562 0.00006 -0.00000 0.00009 0.00008 2.55570 R12 2.72372 -0.00005 0.00002 -0.00011 -0.00009 2.72363 R13 2.53579 -0.00001 -0.00002 -0.00001 -0.00004 2.53576 R14 2.54329 0.00002 0.00009 -0.00009 -0.00000 2.54329 R15 2.20817 0.00000 0.00002 -0.00002 -0.00001 2.20817 R16 2.04310 -0.00005 -0.00018 0.00017 -0.00001 2.04309 R17 2.04176 -0.00003 -0.00017 0.00019 0.00002 2.04178 R18 2.92813 -0.00004 0.00000 -0.00007 -0.00007 2.92805 R19 2.05761 -0.00003 -0.00016 0.00018 0.00001 2.05762 R20 2.06684 -0.00002 -0.00016 0.00019 0.00003 2.06687 R21 2.95341 0.00002 0.00025 -0.00027 -0.00002 2.95339 R22 2.78849 0.00006 -0.00010 0.00022 0.00013 2.78862 R23 2.63806 -0.00001 0.00000 -0.00004 -0.00003 2.63803 R24 2.63556 0.00008 0.00008 0.00005 0.00014 2.63569 R25 2.62433 0.00001 -0.00002 0.00004 0.00002 2.62435 R26 2.04697 -0.00002 -0.00016 0.00021 0.00005 2.04702 R27 2.64166 0.00002 0.00001 0.00005 0.00006 2.64172 R28 2.59421 -0.00003 0.00005 -0.00016 -0.00011 2.59409 R29 2.05616 -0.00002 -0.00015 0.00017 0.00002 2.05618 R30 2.58138 -0.00003 0.00006 -0.00016 -0.00010 2.58127 R31 2.61197 0.00003 0.00008 -0.00010 -0.00002 2.61196 R32 2.05006 -0.00004 -0.00013 0.00010 -0.00003 2.05003 R33 2.64180 -0.00003 0.00001 -0.00008 -0.00007 2.64174 R34 2.04381 -0.00003 -0.00015 0.00016 0.00001 2.04383 R35 2.76992 0.00001 -0.00000 0.00003 0.00002 2.76994 R36 2.65045 -0.00000 0.00004 -0.00007 -0.00002 2.65043 R37 2.65129 0.00003 -0.00002 0.00008 0.00006 2.65135 R38 2.61639 -0.00002 0.00003 -0.00009 -0.00006 2.61633 R39 2.05171 -0.00002 -0.00019 0.00022 0.00004 2.05174 R40 2.65184 0.00002 -0.00000 0.00004 0.00003 2.65187 R41 2.04977 -0.00002 -0.00016 0.00019 0.00003 2.04980 R42 2.65232 0.00000 0.00002 -0.00002 -0.00000 2.65231 R43 2.69330 -0.00002 -0.00002 -0.00001 -0.00003 2.69327 R44 2.61583 -0.00003 0.00002 -0.00008 -0.00006 2.61576 R45 2.05008 -0.00002 -0.00017 0.00020 0.00003 2.05012 R46 2.04961 -0.00002 -0.00013 0.00014 0.00000 2.04961 A1 1.54791 0.00001 0.00006 -0.00011 -0.00004 1.54787 A2 1.88661 0.00000 0.00024 -0.00039 -0.00015 1.88646 A3 1.78224 -0.00008 -0.00033 0.00028 -0.00005 1.78218 A4 1.77377 -0.00014 -0.00037 0.00022 -0.00015 1.77362 A5 1.91504 0.00007 0.00022 -0.00017 0.00005 1.91509 A6 2.10038 -0.00008 -0.00009 -0.00006 -0.00015 2.10024 A7 2.25859 0.00001 -0.00017 0.00026 0.00010 2.25869 A8 1.95590 0.00002 0.00002 -0.00002 0.00000 1.95590 A9 2.02343 0.00014 0.00042 -0.00026 0.00016 2.02359 A10 2.14600 -0.00006 -0.00019 0.00014 -0.00005 2.14595 A11 2.11371 -0.00008 -0.00022 0.00012 -0.00010 2.11360 A12 1.93012 0.00001 0.00006 -0.00006 -0.00000 1.93012 A13 2.21751 -0.00003 0.00003 -0.00013 -0.00011 2.21740 A14 2.13555 0.00001 -0.00009 0.00020 0.00011 2.13565 A15 1.94845 -0.00005 -0.00007 0.00000 -0.00007 1.94838 A16 1.88000 0.00002 0.00002 0.00015 0.00017 1.88017 A17 1.91403 0.00002 0.00005 -0.00018 -0.00013 1.91389 A18 1.92458 0.00001 0.00009 0.00002 0.00011 1.92470 A19 1.88351 0.00002 -0.00002 -0.00006 -0.00008 1.88343 A20 1.91333 -0.00001 -0.00007 0.00006 -0.00001 1.91332 A21 1.81951 -0.00001 -0.00008 -0.00015 -0.00022 1.81929 A22 1.93780 -0.00001 -0.00007 -0.00012 -0.00020 1.93760 A23 1.95578 0.00000 0.00004 -0.00020 -0.00016 1.95562 A24 1.89729 0.00000 0.00002 0.00022 0.00024 1.89753 A25 1.94292 0.00001 -0.00015 0.00047 0.00032 1.94323 A26 1.90864 0.00001 0.00022 -0.00019 0.00003 1.90867 A27 2.09079 -0.00005 -0.00017 0.00002 -0.00015 2.09064 A28 2.11252 0.00007 0.00021 -0.00004 0.00017 2.11270 A29 2.07294 -0.00002 -0.00004 0.00002 -0.00003 2.07291 A30 2.08342 0.00002 0.00011 -0.00007 0.00004 2.08346 A31 2.12261 -0.00001 -0.00012 0.00012 0.00000 2.12262 A32 2.07507 -0.00001 0.00005 -0.00012 -0.00007 2.07500 A33 2.07047 0.00001 -0.00002 0.00005 0.00003 2.07050 A34 2.08746 0.00001 0.00005 -0.00003 0.00002 2.08748 A35 2.12427 -0.00001 -0.00004 -0.00001 -0.00005 2.12422 A36 2.04492 0.00000 -0.00005 0.00003 -0.00002 2.04490 A37 2.08001 -0.00000 -0.00000 0.00002 0.00002 2.08002 A38 2.15713 0.00000 0.00005 -0.00006 -0.00000 2.15713 A39 2.13952 0.00002 0.00010 0.00002 0.00012 2.13964 A40 2.06783 0.00004 0.00020 -0.00009 0.00011 2.06794 A41 2.11447 -0.00003 -0.00010 0.00006 -0.00004 2.11442 A42 2.09899 -0.00000 -0.00009 0.00002 -0.00007 2.09892 A43 2.23410 0.00005 0.00014 -0.00016 -0.00003 2.23408 A44 2.04434 -0.00002 -0.00000 0.00004 0.00003 2.04437 A45 2.00459 -0.00003 -0.00014 0.00014 -0.00000 2.00459 A46 1.96494 -0.00002 -0.00006 0.00006 0.00000 1.96494 A47 2.18459 0.00005 0.00007 -0.00007 0.00001 2.18460 A48 2.13232 -0.00003 -0.00000 -0.00001 -0.00001 2.13231 A49 1.95024 -0.00001 0.00000 -0.00002 -0.00002 1.95022 A50 2.09971 0.00001 -0.00007 0.00013 0.00007 2.09977 A51 2.23320 -0.00000 0.00006 -0.00011 -0.00005 2.23315 A52 2.00563 0.00001 -0.00004 0.00009 0.00005 2.00568 A53 2.09343 0.00000 0.00005 -0.00008 -0.00003 2.09340 A54 2.18410 -0.00001 -0.00001 -0.00001 -0.00002 2.18408 A55 2.12250 0.00000 -0.00005 0.00007 0.00002 2.12252 A56 2.08560 0.00001 0.00001 0.00001 0.00002 2.08562 A57 2.07509 -0.00001 0.00004 -0.00008 -0.00004 2.07505 A58 2.10882 -0.00000 -0.00002 0.00004 0.00001 2.10883 A59 2.10087 -0.00000 0.00004 -0.00007 -0.00003 2.10084 A60 2.07349 0.00000 -0.00002 0.00003 0.00002 2.07351 A61 2.09197 0.00001 -0.00005 0.00010 0.00004 2.09201 A62 2.10265 -0.00001 -0.00001 -0.00001 -0.00002 2.10263 A63 2.08857 -0.00000 0.00006 -0.00008 -0.00002 2.08855 A64 2.08977 -0.00000 0.00010 -0.00016 -0.00006 2.08971 A65 2.09494 0.00005 -0.00002 0.00014 0.00012 2.09506 A66 2.09847 -0.00005 -0.00007 0.00002 -0.00006 2.09842 A67 2.09313 -0.00000 -0.00007 0.00010 0.00003 2.09316 A68 2.08781 0.00000 0.00007 -0.00010 -0.00003 2.08778 A69 2.10224 0.00000 -0.00000 -0.00000 -0.00000 2.10224 A70 2.10760 0.00001 0.00001 0.00001 0.00002 2.10762 A71 2.07248 -0.00001 0.00007 -0.00012 -0.00005 2.07243 A72 2.10310 -0.00000 -0.00007 0.00011 0.00004 2.10314 A73 3.14271 -0.00022 -0.00123 -0.00429 -0.00552 3.13720 A74 3.14163 0.00000 0.00001 0.00002 0.00003 3.14166 D1 -0.01280 -0.00003 -0.00040 0.00013 -0.00026 -0.01306 D2 3.07414 -0.00002 -0.00010 -0.00021 -0.00030 3.07383 D3 0.00402 0.00002 0.00036 -0.00013 0.00023 0.00424 D4 3.13752 0.00001 0.00016 -0.00012 0.00004 3.13756 D5 -2.98560 0.00002 -0.00070 0.00162 0.00092 -2.98468 D6 -0.94563 0.00001 -0.00075 0.00173 0.00098 -0.94466 D7 1.19431 0.00001 -0.00048 0.00125 0.00076 1.19507 D8 0.00450 -0.00002 -0.00017 -0.00007 -0.00025 0.00426 D9 3.13583 0.00001 0.00014 -0.00007 0.00007 3.13590 D10 -0.01372 0.00001 0.00002 0.00003 0.00005 -0.01367 D11 3.13095 0.00001 0.00020 -0.00013 0.00007 3.13102 D12 -0.01449 -0.00002 -0.00021 -0.00006 -0.00027 -0.01476 D13 -3.02416 -0.00002 0.00006 -0.00032 -0.00026 -3.02442 D14 0.00620 0.00003 0.00024 0.00008 0.00032 0.00653 D15 -3.12533 -0.00000 -0.00006 0.00008 0.00002 -3.12532 D16 0.01880 0.00001 0.00013 0.00001 0.00014 0.01894 D17 -3.12570 0.00001 -0.00004 0.00016 0.00012 -3.12557 D18 3.01293 -0.00000 -0.00017 0.00027 0.00011 3.01304 D19 -0.13156 -0.00000 -0.00034 0.00043 0.00009 -0.13147 D20 1.71354 -0.00000 -0.00010 0.00018 0.00009 1.71363 D21 -0.40177 0.00000 -0.00018 0.00005 -0.00013 -0.40189 D22 -2.48305 -0.00001 -0.00013 -0.00001 -0.00014 -2.48319 D23 -1.26710 -0.00000 0.00021 -0.00010 0.00011 -1.26699 D24 2.90078 0.00000 0.00012 -0.00023 -0.00010 2.90068 D25 0.81950 -0.00001 0.00017 -0.00029 -0.00012 0.81938 D26 0.01823 0.00002 0.00033 -0.00010 0.00023 0.01846 D27 -3.07057 0.00001 0.00003 0.00023 0.00026 -3.07031 D28 -0.01551 -0.00000 -0.00005 0.00000 -0.00005 -0.01556 D29 3.13273 -0.00001 -0.00017 0.00013 -0.00005 3.13269 D30 1.18927 -0.00000 -0.00056 -0.00009 -0.00066 1.18862 D31 -0.87860 0.00002 -0.00045 0.00002 -0.00043 -0.87902 D32 -2.98204 -0.00000 -0.00064 -0.00017 -0.00081 -2.98285 D33 -3.00472 -0.00001 -0.00052 0.00011 -0.00041 -3.00512 D34 1.21060 0.00001 -0.00041 0.00023 -0.00018 1.21042 D35 -0.89284 -0.00000 -0.00060 0.00003 -0.00056 -0.89341 D36 -0.91526 -0.00000 -0.00057 0.00017 -0.00040 -0.91566 D37 -2.98313 0.00002 -0.00046 0.00029 -0.00017 -2.98330 D38 1.19661 0.00000 -0.00065 0.00009 -0.00056 1.19605 D39 -0.09304 0.00001 0.00022 -0.00076 -0.00054 -0.09358 D40 -3.10682 0.00001 0.00022 -0.00076 -0.00054 -3.10735 D41 1.89867 -0.00001 0.00010 -0.00088 -0.00078 1.89789 D42 -1.11510 -0.00001 0.00010 -0.00088 -0.00078 -1.11588 D43 -2.26003 0.00001 0.00006 -0.00029 -0.00022 -2.26025 D44 1.00938 0.00001 0.00006 -0.00028 -0.00022 1.00916 D45 0.21610 -0.00000 0.00042 -0.00081 -0.00039 0.21571 D46 -2.94529 -0.00000 0.00011 -0.00024 -0.00013 -2.94542 D47 -1.81393 0.00001 0.00059 -0.00080 -0.00021 -1.81415 D48 1.30786 0.00001 0.00027 -0.00023 0.00004 1.30790 D49 2.37250 -0.00001 0.00052 -0.00125 -0.00073 2.37178 D50 -0.78889 -0.00001 0.00020 -0.00067 -0.00047 -0.78936 D51 -3.03392 -0.00001 -0.00026 0.00029 0.00003 -3.03388 D52 0.03765 -0.00001 0.00039 -0.00076 -0.00037 0.03728 D53 -0.01725 -0.00000 -0.00024 0.00029 0.00005 -0.01721 D54 3.05432 -0.00000 0.00041 -0.00077 -0.00036 3.05396 D55 -0.00946 0.00000 0.00005 0.00009 0.00014 -0.00932 D56 3.06670 0.00000 0.00021 -0.00015 0.00007 3.06677 D57 -3.02451 0.00001 0.00006 0.00009 0.00015 -3.02437 D58 0.05165 0.00001 0.00022 -0.00015 0.00008 0.05172 D59 -3.13574 0.00001 0.00022 -0.00018 0.00004 -3.13570 D60 -0.04203 -0.00000 0.00004 -0.00016 -0.00013 -0.04216 D61 0.07396 0.00001 -0.00041 0.00083 0.00043 0.07438 D62 -3.11552 -0.00000 -0.00059 0.00085 0.00027 -3.11525 D63 -3.12459 -0.00000 -0.00001 -0.00007 -0.00008 -3.12468 D64 0.06617 -0.00000 -0.00007 0.00011 0.00004 0.06621 D65 0.06534 0.00001 0.00017 -0.00010 0.00008 0.06542 D66 -3.02708 0.00001 0.00012 0.00009 0.00020 -3.02688 D67 -0.03032 -0.00000 -0.00020 0.00024 0.00005 -0.03027 D68 3.05973 -0.00000 -0.00014 0.00006 -0.00008 3.05965 D69 3.04667 -0.00000 0.00018 -0.00038 -0.00020 3.04647 D70 -0.02772 -0.00000 -0.00000 -0.00013 -0.00013 -0.02785 D71 0.03881 -0.00000 -0.00025 0.00043 0.00018 0.03899 D72 3.12077 0.00001 0.00008 0.00006 0.00013 3.12091 D73 -3.08336 -0.00000 0.00005 -0.00013 -0.00008 -3.08344 D74 -0.00140 0.00001 0.00038 -0.00050 -0.00012 -0.00152 D75 0.00550 -0.00002 -0.00026 0.00010 -0.00016 0.00534 D76 3.14004 -0.00001 -0.00013 -0.00003 -0.00016 3.13988 D77 -3.12724 -0.00000 -0.00005 0.00009 0.00005 -3.12719 D78 0.00730 0.00000 0.00008 -0.00004 0.00004 0.00734 D79 -3.11335 0.00001 -0.00023 0.00065 0.00042 -3.11293 D80 0.02673 0.00001 -0.00025 0.00068 0.00042 0.02715 D81 0.03563 0.00000 -0.00037 0.00080 0.00043 0.03605 D82 -3.10748 0.00000 -0.00039 0.00082 0.00043 -3.10705 D83 3.14136 0.00000 -0.00003 0.00005 0.00002 3.14139 D84 0.00314 0.00000 -0.00007 0.00014 0.00007 0.00321 D85 0.00128 0.00000 -0.00001 0.00003 0.00003 0.00130 D86 -3.13695 0.00000 -0.00005 0.00012 0.00007 -3.13688 D87 -3.14127 0.00000 0.00003 -0.00004 -0.00002 -3.14129 D88 0.00025 0.00000 0.00005 -0.00008 -0.00003 0.00022 D89 -0.00115 -0.00000 0.00001 -0.00002 -0.00002 -0.00117 D90 3.14037 -0.00000 0.00003 -0.00006 -0.00003 3.14034 D91 -0.00057 -0.00000 0.00000 -0.00002 -0.00001 -0.00059 D92 -3.14083 -0.00000 -0.00002 0.00003 0.00001 -3.14082 D93 3.13771 -0.00000 0.00005 -0.00011 -0.00006 3.13765 D94 -0.00255 -0.00000 0.00003 -0.00007 -0.00004 -0.00259 D95 -0.00027 -0.00000 0.00000 -0.00001 -0.00001 -0.00028 D96 -3.14092 0.00000 0.00000 -0.00001 -0.00000 -3.14092 D97 3.13999 -0.00000 0.00002 -0.00005 -0.00003 3.13996 D98 -0.00065 -0.00000 0.00002 -0.00005 -0.00002 -0.00067 D99 0.00040 0.00000 -0.00000 0.00002 0.00001 0.00041 D100 -3.14107 0.00000 -0.00001 0.00003 0.00002 -3.14105 D101 3.14104 0.00000 -0.00001 0.00001 0.00001 3.14105 D102 -0.00043 -0.00000 -0.00002 0.00003 0.00001 -0.00042 D103 0.00032 -0.00000 -0.00000 -0.00000 -0.00000 0.00032 D104 -3.14120 -0.00000 -0.00003 0.00004 0.00001 -3.14118 D105 -3.14140 0.00000 0.00001 -0.00001 -0.00000 -3.14140 D106 0.00027 0.00000 -0.00002 0.00003 0.00001 0.00028 Item Value Threshold Converged? Maximum Force 0.000215 0.000002 NO RMS Force 0.000031 0.000001 NO Maximum Displacement 0.011034 0.000006 NO RMS Displacement 0.001146 0.000004 NO Predicted change in Energy=-8.323977D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.209663 5.351639 7.782737 2 9 0 0.043120 7.358211 1.083633 3 9 0 2.840003 10.172478 4.826240 4 8 0 2.579011 5.936451 5.058036 5 1 0 1.627537 5.766282 5.068077 6 7 0 4.918371 6.181580 1.626084 7 7 0 4.779283 8.222557 2.625576 8 7 0 4.642603 7.223459 3.540665 9 7 0 1.786356 7.729327 8.793310 10 7 0 0.043843 9.110070 16.070414 11 6 0 4.945431 7.536717 1.504521 12 6 0 4.714924 6.023646 2.920779 13 6 0 4.292997 7.528909 4.905134 14 6 0 2.777105 7.337969 5.162888 15 6 0 1.980081 8.101047 4.056080 16 6 0 1.298930 7.382466 3.071981 17 6 0 0.701819 8.065287 2.020397 18 6 0 0.721289 9.461072 1.945325 19 6 0 1.424922 10.131093 2.915054 20 6 0 2.057984 9.488857 3.941012 21 6 0 2.388725 7.854623 6.489478 22 6 0 2.107900 7.133556 7.634747 23 6 0 1.828696 5.505770 9.429605 24 6 0 1.640001 6.841980 9.794561 25 6 0 1.299004 7.308531 11.141630 26 6 0 1.171436 6.418052 12.217692 27 6 0 0.848927 6.876558 13.483633 28 6 0 0.646580 8.248333 13.699441 29 6 0 0.773017 9.147438 12.629133 30 6 0 1.095663 8.678259 11.367472 31 6 0 0.315257 8.724484 15.001267 32 1 0 5.101358 8.039474 0.560160 33 1 0 4.616571 5.089723 3.455112 34 1 0 1.277987 6.299433 3.071747 35 1 0 0.150297 9.958268 1.163857 36 1 0 2.327066 8.931808 6.602265 37 1 0 1.750793 4.627746 10.056300 38 1 0 1.327881 5.353716 12.070928 39 1 0 0.752432 6.182827 14.311893 40 1 0 0.616692 10.207611 12.798100 41 1 0 1.196085 9.364839 10.533866 42 1 0 4.581543 8.560920 5.098216 43 1 0 4.835814 6.862929 5.581953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.321081 0.000000 3 F 5.690227 5.454334 0.000000 4 O 2.811123 4.924229 4.250385 0.000000 5 H 2.807166 4.573883 4.576365 0.966624 0.000000 6 N 6.777188 5.044481 5.521583 4.160648 4.780102 7 N 6.437501 5.055287 3.522204 3.998042 4.683226 8 N 5.236228 5.216360 3.687653 2.866569 3.680622 9 N 2.617985 7.913009 4.776693 4.218409 4.213803 10 N 9.354260 15.088824 11.635234 11.737606 11.607775 11 C 7.188532 4.923583 4.734330 4.559415 5.180907 12 C 5.510586 5.194412 4.935475 3.022845 3.769494 13 C 4.166699 5.717907 3.017594 2.344579 3.199700 14 C 3.336331 4.910744 2.855123 1.419327 1.949537 15 C 4.636801 3.624785 2.371378 2.459291 2.568960 16 C 5.210078 2.351845 3.638199 2.770196 2.589291 17 C 6.545383 1.345870 4.109117 4.157288 3.928196 18 C 7.292330 2.371592 3.646192 5.055993 4.921822 19 C 6.866828 3.598938 2.378402 4.849672 4.871153 20 C 5.647869 4.094379 1.364742 3.760160 3.913199 21 C 2.823032 5.913666 2.888332 2.400961 2.638362 22 C 1.790945 6.872472 4.202229 2.880007 2.947538 23 C 1.697370 8.733560 6.632637 4.456352 4.373930 24 C 2.567697 8.871121 6.100527 4.912880 4.847364 25 C 3.992605 10.136223 7.103592 6.366407 6.274912 26 C 4.678032 11.230506 8.456559 7.312583 7.193736 27 C 6.056170 12.435486 9.475121 8.652611 8.524115 28 C 6.770631 12.661559 9.340617 9.151664 9.034562 29 C 6.321360 11.706094 8.136846 8.419831 8.326583 30 C 5.015747 10.421503 6.932758 7.037529 6.960236 31 C 8.189752 13.987183 10.583109 10.571923 10.447072 32 H 8.231158 5.130684 5.278529 5.569186 6.128307 33 H 4.958845 5.629068 5.556130 2.727263 3.463194 34 H 4.894871 2.568755 4.529748 2.402034 2.095654 35 H 8.322956 2.603502 4.549005 6.102319 5.915903 36 H 3.771592 6.176400 2.226349 3.379391 3.586590 37 H 2.429747 9.533117 7.699607 5.232713 5.117990 38 H 4.377914 11.242298 8.831335 7.147416 7.021391 39 H 6.741237 13.299305 10.500137 9.435622 9.294486 40 H 7.160439 12.069665 8.276164 9.055501 8.972206 41 H 4.970093 9.729480 5.994309 6.606893 6.558248 42 H 4.809569 6.177433 2.388316 3.301452 4.066579 43 H 3.744878 6.591669 3.937954 2.495197 3.429248 6 7 8 9 10 6 N 0.000000 7 N 2.276822 0.000000 8 N 2.197084 1.361714 0.000000 9 N 7.973341 6.873269 6.000361 0.000000 10 N 15.523394 14.282007 13.479708 7.609143 0.000000 11 C 1.360847 1.324669 2.082239 7.946276 15.448827 12 C 1.320064 2.219571 1.352420 6.780300 14.291883 13 C 3.599799 2.431873 1.441284 4.630478 12.050679 14 C 4.293162 3.350995 2.474835 3.783478 11.383549 15 C 4.268815 3.145892 2.850410 4.755739 12.211117 16 C 4.078369 3.608031 3.380103 5.752521 13.172666 17 C 4.634992 4.125130 4.306933 6.867418 14.104166 18 C 5.335961 4.296973 4.788395 7.143403 14.145681 19 C 5.428101 3.870148 4.381689 6.360268 13.267003 20 C 4.947604 3.277095 3.460139 5.168610 12.301327 21 C 5.731560 4.558495 3.764815 2.384574 9.943288 22 C 6.701420 5.780484 4.816047 1.341865 8.906595 23 C 8.420080 7.898209 6.748937 2.313195 7.763828 24 C 8.826543 7.947039 6.947832 1.345849 6.861362 25 C 10.242825 9.245050 8.304310 2.434993 5.395728 26 C 11.237331 10.405839 9.380218 3.718059 4.833415 27 C 12.555670 11.625696 10.647767 4.858510 3.511150 28 C 12.972495 11.819914 10.964456 5.063455 2.593723 29 C 12.126309 10.815577 10.063580 4.213245 3.517884 30 C 10.758306 9.497235 8.715282 2.829106 4.838435 31 C 14.371867 13.165758 12.341978 6.457028 1.168511 32 H 2.149755 2.098379 3.124059 8.880888 16.349086 33 H 2.151414 3.244882 2.135609 6.593480 14.007815 34 H 3.918703 4.019522 3.520561 5.919402 13.356203 35 H 6.100128 5.155272 5.771413 8.115012 14.931049 36 H 6.248280 4.725512 4.201615 2.557148 9.741187 37 H 9.138736 8.792614 7.586421 3.349061 7.692495 38 H 11.075728 10.457394 9.340702 4.073881 5.635143 39 H 13.352334 12.527810 11.499379 5.823695 3.487585 40 H 12.630412 11.169057 10.526787 4.852664 3.498684 41 H 10.165487 8.757006 8.085101 2.460255 5.660913 42 H 4.222607 2.503505 2.053898 4.707264 11.886186 43 H 4.014966 3.254527 2.081867 4.512500 11.748211 11 12 13 14 15 11 C 0.000000 12 C 2.085259 0.000000 13 C 3.462644 2.526164 0.000000 14 C 4.257322 3.241858 1.549460 0.000000 15 C 3.952495 3.617163 2.529390 1.562869 0.000000 16 C 3.972114 3.679438 3.513735 2.561030 1.395986 17 C 4.307408 4.591731 4.637453 3.835499 2.404005 18 C 4.662706 5.358781 5.025020 4.368828 2.808827 19 C 4.595038 5.262629 4.354037 3.831801 2.393998 20 C 4.252610 4.484182 3.125094 2.576128 1.394749 21 C 5.611382 4.636732 2.498497 1.475672 2.479746 22 C 6.767111 5.499997 3.518770 2.568989 3.709344 23 C 8.754755 7.138860 5.535044 4.739336 5.969351 24 C 8.951721 7.574543 5.605066 4.794935 5.884818 25 C 10.306424 8.994544 6.921448 6.158815 7.162191 26 C 11.413435 9.957131 8.028179 7.293468 8.372473 27 C 12.677393 11.280393 9.267029 8.553687 9.573800 28 C 12.950004 11.733721 9.547448 8.845373 9.736238 29 C 11.990015 10.933839 8.641184 7.939481 8.720618 30 C 10.649021 9.565179 7.301080 6.566619 7.387275 31 C 14.318222 13.137343 10.917130 10.236055 11.088618 32 H 1.081154 3.128165 4.448923 5.203784 4.686962 33 H 3.146544 1.080462 2.856027 3.369681 4.047260 34 H 4.175790 3.451287 3.736738 2.774669 2.169715 35 H 5.382683 6.277248 6.087767 5.455120 3.893884 36 H 5.898230 5.264277 2.951825 2.194234 2.700671 37 H 9.581271 7.851768 6.435375 5.687187 6.936788 38 H 11.379856 9.779882 8.054314 7.332020 8.497705 39 H 13.544115 12.061682 10.140742 9.441289 10.505637 40 H 12.386145 11.483141 9.109862 8.437932 9.095019 41 H 9.946291 9.028006 6.681626 5.954429 6.646318 42 H 3.754471 3.346159 1.088847 2.180778 2.839918 43 H 4.134182 2.793001 1.093738 2.153964 3.466473 16 17 18 19 20 16 C 0.000000 17 C 1.388746 0.000000 18 C 2.433850 1.397939 0.000000 19 C 2.755985 2.364497 1.372735 0.000000 20 C 2.401720 2.748545 2.402143 1.365952 0.000000 21 C 3.617992 4.781497 5.100034 4.346002 3.045454 22 C 4.640606 5.862261 6.301551 5.632689 4.381052 23 C 6.649964 7.919428 8.537284 7.999751 6.785441 24 C 6.752891 7.925547 8.325514 7.628377 6.437757 25 C 8.069988 9.172034 9.462516 8.698233 7.561665 26 C 9.197303 10.340152 10.723066 10.019481 8.872387 27 C 10.433645 11.525645 11.824913 11.073329 9.967324 28 C 10.682612 11.680609 11.816749 10.975135 9.937701 29 C 9.732978 10.664023 10.688536 9.785493 8.789264 30 C 8.398546 9.375429 9.462019 8.582687 7.532294 31 C 12.044771 13.003344 13.083006 12.218283 11.222772 32 H 4.604276 4.635612 4.808807 4.841134 4.774200 33 H 4.050950 5.122272 6.046600 5.991135 5.112225 34 H 1.083236 2.134372 3.402161 3.837677 3.396534 35 H 3.405151 2.149702 1.088084 2.172839 3.401794 36 H 3.990041 4.938198 4.954365 3.980914 2.732211 37 H 7.521527 8.802997 9.497833 9.021663 7.818025 38 H 9.224842 10.428698 10.943773 10.327767 9.150299 39 H 11.316953 12.434914 12.793743 12.080107 10.963096 40 H 10.151073 10.988889 10.878924 9.916334 9.002330 41 H 7.721406 8.626256 8.602193 7.660666 6.650111 42 H 4.033600 4.977036 5.064836 4.146794 2.927207 43 H 4.368000 5.587509 6.074926 5.424705 4.159871 21 22 23 24 25 21 C 0.000000 22 C 1.382187 0.000000 23 C 3.804614 2.439089 0.000000 24 C 3.536893 2.229068 1.397947 0.000000 25 C 4.809182 3.603215 2.541958 1.465791 0.000000 26 C 6.029757 4.732050 3.006273 2.504163 1.402547 27 C 7.228126 5.988366 4.390234 3.773095 2.423664 28 C 7.427897 6.337089 5.210619 4.267646 2.802013 29 C 6.478986 5.548110 4.961168 3.755209 2.422995 30 C 5.113240 4.164609 3.789109 2.478361 1.403034 31 C 8.803777 7.746628 6.610147 5.692851 4.227231 32 H 6.522986 7.735066 9.787595 9.934241 11.267638 33 H 4.670690 5.285833 6.606051 7.219348 8.660942 34 H 3.915768 4.712270 6.430827 6.754380 8.132757 35 H 6.148017 7.326911 9.537523 9.296210 10.387328 36 H 1.084828 2.085129 4.469894 3.876879 4.929277 37 H 4.852001 3.502931 1.081546 2.232401 2.927228 38 H 6.207456 4.843136 2.692680 2.737552 2.164655 39 H 8.164713 6.879351 5.045145 4.650650 3.408301 40 H 6.962426 6.191424 5.909570 4.625568 3.407947 41 H 4.478864 3.770269 4.063497 2.666168 2.146712 42 H 2.691267 3.819721 5.972691 5.801990 6.990450 43 H 2.792006 3.424721 5.068438 5.287696 6.604362 26 27 28 29 30 26 C 0.000000 27 C 1.384502 0.000000 28 C 2.412671 1.403312 0.000000 29 C 2.788830 2.427515 1.403544 0.000000 30 C 2.416020 2.790187 2.413419 1.384203 0.000000 31 C 3.714965 2.450071 1.425218 2.452643 3.716939 32 H 12.408519 13.654731 13.875495 12.869429 11.543467 33 H 9.508745 10.860900 11.431707 10.742468 9.374424 34 H 9.147335 10.436692 10.823344 9.985477 8.631982 35 H 11.651744 12.718565 12.661400 11.510768 10.326950 36 H 6.259990 7.332269 7.325372 6.227736 4.928269 37 H 2.865740 4.197276 5.253609 5.291798 4.307554 38 H 1.085737 2.131708 3.390432 3.874505 3.406076 39 H 2.148621 1.084706 2.156992 3.408962 3.874868 40 H 3.873677 3.408783 2.156868 1.084875 2.148262 41 H 3.394030 3.874686 3.401383 2.148579 1.084609 42 H 8.179710 9.331920 9.463758 8.459526 7.174169 43 H 7.593327 8.850537 9.239190 8.449145 7.124352 31 32 33 34 35 31 C 0.000000 32 H 15.228971 0.000000 33 H 12.846264 4.161346 0.000000 34 H 12.211519 4.894280 3.571626 0.000000 35 H 13.893284 5.344083 6.992867 4.277710 0.000000 36 H 8.639073 6.708203 5.468823 4.527088 5.947119 37 H 6.580025 10.632160 7.211226 7.197365 10.490547 38 H 4.579779 12.407667 9.225912 9.048875 11.897596 39 H 2.669528 14.542024 11.575671 11.253031 13.692603 40 H 2.672914 13.212881 11.379070 10.503005 11.646257 41 H 4.598216 10.792708 8.949028 8.067630 9.446846 42 H 10.784173 4.597397 3.840603 4.487136 6.088325 43 H 10.612460 5.164608 2.777729 4.390535 7.145262 36 37 38 39 40 36 H 0.000000 37 H 5.548639 0.000000 38 H 6.611156 2.182800 0.000000 39 H 8.335150 4.639513 2.457741 0.000000 40 H 6.552970 6.319695 4.959320 4.302194 0.000000 41 H 4.113893 4.793310 4.297562 4.959387 2.484495 42 H 2.735396 6.932936 8.336137 10.257157 8.815886 43 H 3.408096 5.876493 7.529284 9.661698 9.003370 41 42 43 41 H 0.000000 42 H 6.453984 0.000000 43 H 6.635407 1.783768 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3460639 0.0570014 0.0542679 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2810.0099914487 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-28350.chk" B after Tr= -0.000221 0.000462 -0.000487 Rot= 1.000000 -0.000018 -0.000000 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= 36771003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2472 1691. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3382 688. Error on total polarization charges = 0.00474 SCF Done: E(RM06L) = -1754.60264384 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000031281 -0.000007893 0.000030996 2 9 0.000005710 -0.000002516 0.000006717 3 9 0.000012654 -0.000011389 -0.000001956 4 8 -0.000103531 -0.000063373 0.000023477 5 1 0.000093671 0.000005743 -0.000017563 6 7 -0.000002603 -0.000060879 -0.000017864 7 7 -0.000021682 0.000071461 0.000023542 8 7 -0.000021710 0.000030926 -0.000050375 9 7 -0.000008504 0.000002921 -0.000020569 10 7 -0.000011493 0.000116479 -0.000032553 11 6 0.000009336 -0.000019728 0.000066528 12 6 0.000013394 -0.000017647 -0.000024249 13 6 0.000005927 0.000002463 0.000022994 14 6 0.000023588 0.000043536 -0.000018047 15 6 0.000011488 0.000000775 0.000029232 16 6 0.000006501 -0.000020902 -0.000014243 17 6 -0.000012863 -0.000018937 -0.000030815 18 6 -0.000023456 0.000009316 -0.000022255 19 6 0.000011038 0.000013872 0.000007331 20 6 0.000008565 -0.000005296 -0.000015661 21 6 0.000013853 0.000021245 -0.000011264 22 6 0.000027560 0.000005247 0.000005747 23 6 0.000023254 -0.000024540 0.000016221 24 6 -0.000016850 -0.000007041 0.000012724 25 6 -0.000004664 0.000011002 -0.000004671 26 6 0.000007649 -0.000028731 -0.000003191 27 6 -0.000012351 -0.000028267 0.000066624 28 6 -0.000009798 0.000139438 -0.000047316 29 6 0.000000170 0.000017681 -0.000016945 30 6 -0.000000350 0.000023546 -0.000028863 31 6 0.000013548 -0.000251744 0.000070413 32 1 -0.000006701 -0.000015993 0.000036355 33 1 0.000009461 0.000033972 -0.000020850 34 1 -0.000000958 0.000031410 -0.000003455 35 1 0.000007346 -0.000020074 0.000016954 36 1 0.000004628 -0.000022286 -0.000002972 37 1 0.000002531 0.000025962 -0.000016362 38 1 -0.000003551 0.000036486 0.000011748 39 1 0.000001326 0.000021532 -0.000021525 40 1 0.000001148 -0.000027913 -0.000010714 41 1 -0.000004880 -0.000015631 0.000017067 42 1 -0.000005021 -0.000019668 -0.000005397 43 1 -0.000012098 0.000025432 -0.000004994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251744 RMS 0.000037804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000261501 RMS 0.000026525 Search for a local minimum. Step number 8 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -6.98D-09 DEPred=-8.32D-07 R= 8.38D-03 Trust test= 8.38D-03 RLast= 6.42D-03 DXMaxT set to 1.26D-01 ITU= -1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00586 0.00847 0.00996 0.01179 0.01183 Eigenvalues --- 0.01313 0.01485 0.01559 0.01670 0.01682 Eigenvalues --- 0.01753 0.01800 0.01827 0.02003 0.02044 Eigenvalues --- 0.02047 0.02064 0.02088 0.02122 0.02131 Eigenvalues --- 0.02163 0.02172 0.02173 0.02181 0.02205 Eigenvalues --- 0.02209 0.02213 0.02263 0.02274 0.02291 Eigenvalues --- 0.02324 0.02429 0.02454 0.02477 0.02561 Eigenvalues --- 0.03418 0.05028 0.05495 0.06614 0.07008 Eigenvalues --- 0.07687 0.08010 0.09347 0.12668 0.14640 Eigenvalues --- 0.15534 0.15981 0.15987 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16010 0.16015 0.16035 Eigenvalues --- 0.16798 0.17743 0.19264 0.22039 0.22287 Eigenvalues --- 0.22687 0.22947 0.23480 0.23553 0.23657 Eigenvalues --- 0.23708 0.23908 0.24773 0.24940 0.24977 Eigenvalues --- 0.24998 0.25019 0.25089 0.25610 0.26026 Eigenvalues --- 0.26410 0.26704 0.28154 0.31784 0.33583 Eigenvalues --- 0.34218 0.34384 0.34837 0.34891 0.35008 Eigenvalues --- 0.35054 0.35141 0.35181 0.35305 0.35435 Eigenvalues --- 0.35605 0.35675 0.36239 0.36846 0.37247 Eigenvalues --- 0.39684 0.41016 0.41424 0.41713 0.42267 Eigenvalues --- 0.43737 0.43878 0.44212 0.45155 0.45190 Eigenvalues --- 0.46140 0.46373 0.46673 0.46982 0.48205 Eigenvalues --- 0.48833 0.49630 0.50426 0.50917 0.51301 Eigenvalues --- 0.52994 0.53705 0.53914 0.55162 0.56195 Eigenvalues --- 0.58752 0.63730 1.22427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-1.14742494D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.61404 0.53888 -0.02050 -0.12455 -0.00787 Iteration 1 RMS(Cart)= 0.00115468 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000102 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 3.38440 0.00001 -0.00005 0.00009 0.00004 3.38444 R2 3.20757 -0.00001 -0.00001 0.00002 0.00001 3.20758 R3 2.54333 -0.00001 0.00003 -0.00005 -0.00002 2.54330 R4 2.57899 0.00000 0.00008 -0.00006 0.00002 2.57900 R5 1.82665 -0.00009 0.00011 -0.00017 -0.00007 1.82659 R6 2.68214 0.00006 -0.00009 0.00017 0.00008 2.68222 R7 2.57163 0.00002 -0.00003 0.00004 0.00001 2.57164 R8 2.49456 -0.00005 0.00008 -0.00015 -0.00007 2.49449 R9 2.57327 -0.00004 0.00004 -0.00008 -0.00004 2.57323 R10 2.50326 -0.00000 0.00002 -0.00003 -0.00001 2.50325 R11 2.55570 0.00002 -0.00004 0.00007 0.00004 2.55574 R12 2.72363 -0.00002 0.00003 -0.00007 -0.00004 2.72359 R13 2.53576 0.00000 0.00003 -0.00003 -0.00000 2.53576 R14 2.54329 0.00002 -0.00005 0.00006 0.00002 2.54330 R15 2.20817 0.00001 -0.00000 0.00001 0.00000 2.20817 R16 2.04309 -0.00004 0.00009 -0.00016 -0.00006 2.04302 R17 2.04178 -0.00004 0.00007 -0.00013 -0.00006 2.04172 R18 2.92805 -0.00004 0.00002 -0.00010 -0.00008 2.92798 R19 2.05762 -0.00002 0.00007 -0.00011 -0.00004 2.05758 R20 2.06687 -0.00002 0.00007 -0.00010 -0.00004 2.06683 R21 2.95339 0.00000 -0.00013 0.00014 0.00001 2.95340 R22 2.78862 0.00001 -0.00000 0.00005 0.00004 2.78866 R23 2.63803 0.00002 0.00002 -0.00001 0.00001 2.63804 R24 2.63569 -0.00001 -0.00012 0.00014 0.00002 2.63572 R25 2.62435 0.00001 -0.00000 0.00001 0.00001 2.62436 R26 2.04702 -0.00003 0.00006 -0.00010 -0.00004 2.04698 R27 2.64172 0.00001 -0.00003 0.00005 0.00002 2.64174 R28 2.59409 0.00002 0.00004 -0.00004 0.00000 2.59410 R29 2.05618 -0.00002 0.00006 -0.00009 -0.00003 2.05615 R30 2.58127 0.00001 0.00002 -0.00003 -0.00001 2.58126 R31 2.61196 0.00003 -0.00003 0.00006 0.00003 2.61198 R32 2.05003 -0.00002 0.00008 -0.00012 -0.00004 2.04999 R33 2.64174 -0.00000 0.00003 -0.00005 -0.00001 2.64172 R34 2.04383 -0.00003 0.00007 -0.00011 -0.00004 2.04378 R35 2.76994 0.00000 -0.00001 0.00002 0.00001 2.76996 R36 2.65043 0.00002 -0.00001 0.00002 0.00001 2.65044 R37 2.65135 -0.00000 -0.00002 0.00003 0.00001 2.65136 R38 2.61633 0.00000 0.00001 -0.00002 -0.00001 2.61632 R39 2.05174 -0.00004 0.00007 -0.00012 -0.00005 2.05170 R40 2.65187 -0.00001 -0.00001 0.00002 0.00000 2.65188 R41 2.04980 -0.00003 0.00007 -0.00011 -0.00004 2.04976 R42 2.65231 0.00002 -0.00001 0.00002 0.00002 2.65233 R43 2.69327 -0.00001 0.00003 -0.00005 -0.00002 2.69325 R44 2.61576 0.00000 0.00002 -0.00004 -0.00002 2.61575 R45 2.05012 -0.00003 0.00006 -0.00010 -0.00004 2.05008 R46 2.04961 -0.00002 0.00006 -0.00010 -0.00004 2.04958 A1 1.54787 0.00002 -0.00000 0.00002 0.00002 1.54788 A2 1.88646 0.00002 -0.00004 0.00008 0.00004 1.88650 A3 1.78218 -0.00005 0.00018 -0.00031 -0.00014 1.78205 A4 1.77362 -0.00007 0.00024 -0.00042 -0.00018 1.77343 A5 1.91509 0.00003 -0.00012 0.00021 0.00009 1.91518 A6 2.10024 -0.00005 0.00010 -0.00022 -0.00011 2.10012 A7 2.25869 0.00001 0.00004 -0.00002 0.00002 2.25871 A8 1.95590 0.00001 -0.00001 0.00003 0.00003 1.95593 A9 2.02359 0.00007 -0.00026 0.00047 0.00020 2.02379 A10 2.14595 -0.00003 0.00011 -0.00020 -0.00008 2.14586 A11 2.11360 -0.00004 0.00015 -0.00027 -0.00012 2.11349 A12 1.93012 0.00001 -0.00003 0.00005 0.00003 1.93015 A13 2.21740 -0.00001 0.00003 -0.00008 -0.00005 2.21736 A14 2.13565 -0.00000 -0.00000 0.00002 0.00002 2.13568 A15 1.94838 -0.00003 0.00005 -0.00014 -0.00009 1.94829 A16 1.88017 -0.00000 -0.00012 0.00008 -0.00004 1.88013 A17 1.91389 0.00003 0.00007 0.00003 0.00010 1.91399 A18 1.92470 0.00000 -0.00012 0.00010 -0.00002 1.92468 A19 1.88343 0.00001 0.00007 -0.00002 0.00006 1.88349 A20 1.91332 -0.00001 0.00005 -0.00006 -0.00001 1.91331 A21 1.81929 0.00003 0.00017 -0.00015 0.00002 1.81931 A22 1.93760 0.00001 0.00015 -0.00012 0.00003 1.93763 A23 1.95562 -0.00000 0.00010 -0.00003 0.00006 1.95569 A24 1.89753 -0.00004 -0.00016 0.00010 -0.00007 1.89746 A25 1.94323 -0.00001 -0.00010 0.00008 -0.00001 1.94322 A26 1.90867 0.00002 -0.00014 0.00011 -0.00003 1.90864 A27 2.09064 0.00003 0.00018 -0.00014 0.00004 2.09068 A28 2.11270 -0.00002 -0.00021 0.00019 -0.00002 2.11268 A29 2.07291 -0.00001 0.00003 -0.00006 -0.00003 2.07288 A30 2.08346 0.00001 -0.00008 0.00011 0.00003 2.08349 A31 2.12262 -0.00000 0.00007 -0.00006 0.00001 2.12263 A32 2.07500 -0.00001 0.00001 -0.00004 -0.00004 2.07497 A33 2.07050 0.00000 -0.00001 0.00001 0.00000 2.07050 A34 2.08748 0.00001 -0.00003 0.00005 0.00002 2.08749 A35 2.12422 -0.00001 0.00005 -0.00007 -0.00002 2.12419 A36 2.04490 0.00000 0.00004 -0.00004 0.00001 2.04491 A37 2.08002 -0.00001 -0.00001 -0.00001 -0.00002 2.08001 A38 2.15713 0.00001 -0.00003 0.00004 0.00001 2.15714 A39 2.13964 -0.00000 -0.00013 0.00012 -0.00001 2.13963 A40 2.06794 -0.00002 -0.00018 0.00016 -0.00002 2.06792 A41 2.11442 0.00001 0.00008 -0.00007 0.00001 2.11443 A42 2.09892 0.00001 0.00010 -0.00008 0.00002 2.09894 A43 2.23408 0.00007 -0.00002 0.00016 0.00014 2.23422 A44 2.04437 -0.00003 -0.00004 -0.00004 -0.00008 2.04429 A45 2.00459 -0.00003 0.00006 -0.00012 -0.00006 2.00453 A46 1.96494 -0.00002 0.00002 -0.00006 -0.00004 1.96490 A47 2.18460 0.00005 -0.00001 0.00011 0.00010 2.18470 A48 2.13231 -0.00003 -0.00001 -0.00005 -0.00005 2.13226 A49 1.95022 -0.00000 0.00000 -0.00002 -0.00001 1.95021 A50 2.09977 0.00000 0.00000 0.00001 0.00002 2.09979 A51 2.23315 0.00000 -0.00001 -0.00000 -0.00001 2.23314 A52 2.00568 -0.00001 -0.00001 0.00001 0.00000 2.00568 A53 2.09340 0.00001 -0.00001 0.00002 0.00002 2.09342 A54 2.18408 -0.00000 0.00001 -0.00003 -0.00002 2.18407 A55 2.12252 -0.00000 0.00002 -0.00002 -0.00000 2.12251 A56 2.08562 0.00000 -0.00002 0.00002 0.00001 2.08563 A57 2.07505 0.00000 -0.00000 -0.00000 -0.00000 2.07504 A58 2.10883 0.00001 0.00000 0.00001 0.00001 2.10884 A59 2.10084 0.00000 -0.00001 0.00001 0.00000 2.10084 A60 2.07351 -0.00001 0.00000 -0.00002 -0.00002 2.07349 A61 2.09201 -0.00001 0.00001 -0.00002 -0.00002 2.09199 A62 2.10263 0.00001 0.00001 -0.00001 0.00001 2.10263 A63 2.08855 0.00001 -0.00002 0.00003 0.00001 2.08856 A64 2.08971 0.00001 -0.00002 0.00002 0.00001 2.08972 A65 2.09506 -0.00007 -0.00003 -0.00003 -0.00006 2.09500 A66 2.09842 0.00006 0.00005 0.00001 0.00005 2.09847 A67 2.09316 0.00001 0.00002 -0.00001 0.00001 2.09317 A68 2.08778 0.00000 -0.00002 0.00002 0.00001 2.08778 A69 2.10224 -0.00001 0.00000 -0.00002 -0.00001 2.10223 A70 2.10762 -0.00001 -0.00001 -0.00000 -0.00001 2.10761 A71 2.07243 0.00000 -0.00001 0.00001 -0.00000 2.07243 A72 2.10314 0.00001 0.00002 -0.00001 0.00001 2.10315 A73 3.13720 0.00026 0.00244 0.00077 0.00322 3.14041 A74 3.14166 -0.00000 -0.00002 -0.00002 -0.00004 3.14162 D1 -0.01306 -0.00002 0.00012 -0.00069 -0.00056 -0.01362 D2 3.07383 -0.00001 0.00004 -0.00044 -0.00040 3.07343 D3 0.00424 0.00001 -0.00008 0.00062 0.00054 0.00479 D4 3.13756 0.00000 -0.00004 0.00019 0.00015 3.13771 D5 -2.98468 0.00002 -0.00003 0.00052 0.00048 -2.98420 D6 -0.94466 -0.00001 -0.00006 0.00049 0.00043 -0.94423 D7 1.19507 0.00002 -0.00007 0.00052 0.00045 1.19552 D8 0.00426 -0.00001 0.00011 -0.00032 -0.00021 0.00404 D9 3.13590 0.00000 -0.00009 0.00016 0.00007 3.13597 D10 -0.01367 0.00000 0.00000 0.00007 0.00008 -0.01359 D11 3.13102 0.00000 -0.00010 0.00021 0.00011 3.13112 D12 -0.01476 -0.00000 0.00016 -0.00034 -0.00018 -0.01494 D13 -3.02442 -0.00001 0.00001 -0.00020 -0.00019 -3.02461 D14 0.00653 0.00001 -0.00017 0.00042 0.00025 0.00678 D15 -3.12532 -0.00000 0.00002 -0.00005 -0.00003 -3.12534 D16 0.01894 0.00000 -0.00011 0.00018 0.00007 0.01901 D17 -3.12557 0.00000 -0.00001 0.00005 0.00004 -3.12553 D18 3.01304 -0.00000 0.00006 0.00001 0.00007 3.01311 D19 -0.13147 -0.00000 0.00016 -0.00012 0.00004 -0.13144 D20 1.71363 -0.00002 -0.00006 -0.00018 -0.00023 1.71339 D21 -0.40189 0.00000 0.00014 -0.00027 -0.00013 -0.40202 D22 -2.48319 -0.00000 0.00011 -0.00027 -0.00015 -2.48334 D23 -1.26699 -0.00002 -0.00022 -0.00002 -0.00024 -1.26724 D24 2.90068 0.00000 -0.00002 -0.00012 -0.00014 2.90053 D25 0.81938 -0.00000 -0.00005 -0.00011 -0.00017 0.81921 D26 0.01846 0.00001 -0.00013 0.00055 0.00042 0.01888 D27 -3.07031 0.00000 -0.00005 0.00031 0.00026 -3.07005 D28 -0.01556 -0.00000 0.00007 -0.00007 -0.00000 -0.01557 D29 3.13269 -0.00000 0.00007 -0.00021 -0.00014 3.13255 D30 1.18862 0.00002 0.00097 -0.00001 0.00096 1.18957 D31 -0.87902 0.00002 0.00079 0.00016 0.00095 -0.87807 D32 -2.98285 0.00003 0.00113 -0.00009 0.00104 -2.98181 D33 -3.00512 -0.00000 0.00077 0.00007 0.00084 -3.00428 D34 1.21042 -0.00000 0.00059 0.00024 0.00083 1.21125 D35 -0.89341 0.00000 0.00093 -0.00001 0.00093 -0.89248 D36 -0.91566 -0.00000 0.00080 0.00005 0.00085 -0.91481 D37 -2.98330 -0.00000 0.00062 0.00022 0.00084 -2.98246 D38 1.19605 0.00000 0.00097 -0.00003 0.00094 1.19699 D39 -0.09358 0.00001 0.00020 -0.00002 0.00018 -0.09340 D40 -3.10735 0.00002 0.00024 0.00010 0.00033 -3.10702 D41 1.89789 0.00002 0.00039 -0.00021 0.00018 1.89807 D42 -1.11588 0.00003 0.00042 -0.00009 0.00033 -1.11555 D43 -2.26025 -0.00001 0.00008 0.00002 0.00010 -2.26015 D44 1.00916 0.00000 0.00011 0.00014 0.00025 1.00941 D45 0.21571 0.00000 -0.00003 -0.00006 -0.00009 0.21562 D46 -2.94542 0.00000 -0.00000 -0.00007 -0.00008 -2.94550 D47 -1.81415 -0.00002 -0.00024 0.00009 -0.00015 -1.81430 D48 1.30790 -0.00002 -0.00021 0.00008 -0.00013 1.30777 D49 2.37178 0.00002 0.00012 -0.00016 -0.00003 2.37174 D50 -0.78936 0.00002 0.00015 -0.00017 -0.00002 -0.78938 D51 -3.03388 -0.00000 0.00012 -0.00014 -0.00002 -3.03390 D52 0.03728 0.00000 0.00000 0.00000 0.00000 0.03728 D53 -0.01721 -0.00001 0.00007 -0.00024 -0.00017 -0.01737 D54 3.05396 -0.00001 -0.00005 -0.00010 -0.00015 3.05381 D55 -0.00932 0.00001 -0.00011 0.00013 0.00002 -0.00930 D56 3.06677 0.00000 -0.00015 0.00020 0.00006 3.06682 D57 -3.02437 0.00001 -0.00009 0.00025 0.00017 -3.02420 D58 0.05172 0.00001 -0.00012 0.00033 0.00020 0.05193 D59 -3.13570 0.00001 -0.00011 0.00022 0.00011 -3.13559 D60 -0.04216 0.00000 0.00005 -0.00005 -0.00000 -0.04216 D61 0.07438 -0.00000 0.00000 0.00009 0.00009 0.07447 D62 -3.11525 -0.00000 0.00017 -0.00019 -0.00002 -3.11528 D63 -3.12468 0.00000 0.00005 -0.00003 0.00002 -3.12466 D64 0.06621 0.00000 0.00001 -0.00000 0.00001 0.06622 D65 0.06542 0.00001 -0.00011 0.00025 0.00014 0.06555 D66 -3.02688 0.00000 -0.00016 0.00028 0.00012 -3.02676 D67 -0.03027 -0.00001 0.00006 -0.00016 -0.00010 -0.03037 D68 3.05965 -0.00000 0.00011 -0.00019 -0.00009 3.05956 D69 3.04647 -0.00001 0.00001 -0.00004 -0.00003 3.04644 D70 -0.02785 -0.00000 0.00006 -0.00013 -0.00007 -0.02792 D71 0.03899 -0.00000 0.00001 -0.00003 -0.00003 0.03896 D72 3.12091 0.00001 -0.00008 0.00024 0.00016 3.12106 D73 -3.08344 -0.00000 -0.00002 -0.00002 -0.00004 -3.08348 D74 -0.00152 0.00001 -0.00011 0.00025 0.00014 -0.00138 D75 0.00534 -0.00001 0.00003 -0.00047 -0.00044 0.00490 D76 3.13988 -0.00001 0.00003 -0.00033 -0.00030 3.13958 D77 -3.12719 0.00000 -0.00002 0.00001 -0.00001 -3.12720 D78 0.00734 0.00000 -0.00002 0.00016 0.00014 0.00748 D79 -3.11293 0.00001 -0.00002 0.00040 0.00037 -3.11255 D80 0.02715 0.00001 -0.00002 0.00037 0.00035 0.02750 D81 0.03605 0.00000 -0.00002 0.00025 0.00022 0.03628 D82 -3.10705 0.00000 -0.00002 0.00022 0.00020 -3.10686 D83 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D84 0.00321 0.00000 0.00000 0.00002 0.00002 0.00323 D85 0.00130 0.00000 -0.00000 0.00003 0.00003 0.00133 D86 -3.13688 0.00000 -0.00000 0.00005 0.00005 -3.13683 D87 -3.14129 0.00000 0.00000 0.00000 0.00001 -3.14128 D88 0.00022 0.00000 -0.00001 0.00002 0.00001 0.00023 D89 -0.00117 -0.00000 0.00000 -0.00002 -0.00002 -0.00119 D90 3.14034 -0.00000 -0.00000 -0.00001 -0.00001 3.14032 D91 -0.00059 -0.00000 0.00000 -0.00001 -0.00001 -0.00060 D92 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D93 3.13765 -0.00000 -0.00000 -0.00003 -0.00004 3.13761 D94 -0.00259 -0.00000 0.00000 -0.00003 -0.00003 -0.00261 D95 -0.00028 -0.00000 0.00000 -0.00001 -0.00001 -0.00029 D96 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14091 D97 3.13996 -0.00000 -0.00000 -0.00002 -0.00002 3.13994 D98 -0.00067 -0.00000 -0.00000 -0.00001 -0.00001 -0.00068 D99 0.00041 0.00000 -0.00000 0.00002 0.00001 0.00043 D100 -3.14105 -0.00000 0.00000 0.00000 0.00000 -3.14105 D101 3.14105 0.00000 -0.00000 0.00000 0.00000 3.14105 D102 -0.00042 -0.00000 0.00000 -0.00001 -0.00001 -0.00043 D103 0.00032 0.00000 -0.00000 0.00000 0.00000 0.00032 D104 -3.14118 -0.00000 0.00001 -0.00001 -0.00001 -3.14119 D105 -3.14140 0.00000 -0.00000 0.00001 0.00001 -3.14139 D106 0.00028 0.00000 0.00000 -0.00000 0.00000 0.00028 Item Value Threshold Converged? Maximum Force 0.000262 0.000002 NO RMS Force 0.000027 0.000001 NO Maximum Displacement 0.007718 0.000006 NO RMS Displacement 0.001155 0.000004 NO Predicted change in Energy=-5.736424D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.208928 5.350769 7.783140 2 9 0 0.043054 7.358375 1.083812 3 9 0 2.841236 10.171490 4.826308 4 8 0 2.578947 5.935524 5.057932 5 1 0 1.627481 5.765480 5.067483 6 7 0 4.917716 6.183770 1.624781 7 7 0 4.778873 8.223852 2.626467 8 7 0 4.642370 7.223754 3.540458 9 7 0 1.786109 7.728684 8.793337 10 7 0 0.043787 9.114154 16.069029 11 6 0 4.944948 7.539048 1.504773 12 6 0 4.714485 6.024557 2.919316 13 6 0 4.293105 7.527851 4.905296 14 6 0 2.777225 7.337045 5.162981 15 6 0 1.980399 8.100410 4.056223 16 6 0 1.299023 7.382116 3.072064 17 6 0 0.702069 8.065181 2.020540 18 6 0 0.721931 9.460978 1.945604 19 6 0 1.425907 10.130709 2.915287 20 6 0 2.058843 9.488200 3.941143 21 6 0 2.388865 7.853670 6.489611 22 6 0 2.107749 7.132720 7.634901 23 6 0 1.828545 5.505265 9.430114 24 6 0 1.639756 6.841534 9.794775 25 6 0 1.298833 7.308345 11.141779 26 6 0 1.171710 6.418107 12.218102 27 6 0 0.849268 6.876829 13.483977 28 6 0 0.646552 8.248601 13.699457 29 6 0 0.772564 9.147475 12.628892 30 6 0 1.095140 8.678078 11.367304 31 6 0 0.315303 8.724915 15.001231 32 1 0 5.100713 8.042775 0.560941 33 1 0 4.616177 5.090106 3.452674 34 1 0 1.277750 6.299111 3.071725 35 1 0 0.150974 9.958390 1.164273 36 1 0 2.327459 8.930849 6.602406 37 1 0 1.750667 4.627395 10.056988 38 1 0 1.328475 5.353808 12.071605 39 1 0 0.753123 6.183295 14.312415 40 1 0 0.615961 10.207626 12.797603 41 1 0 1.195227 9.364459 10.533519 42 1 0 4.581899 8.559589 5.099351 43 1 0 4.835854 6.861107 5.581385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.321372 0.000000 3 F 5.690520 5.454330 0.000000 4 O 2.811693 4.924315 4.250395 0.000000 5 H 2.807999 4.573549 4.576493 0.966589 0.000000 6 N 6.779146 5.043280 5.519372 4.161489 4.780462 7 N 6.438206 5.055375 3.519523 3.998517 4.683313 8 N 5.237372 5.216027 3.686006 2.867050 3.680751 9 N 2.617967 7.912784 4.776810 4.218681 4.214418 10 N 9.354510 15.087726 11.633677 11.737759 11.608433 11 C 7.189733 4.923252 4.731591 4.560064 5.181123 12 C 5.512585 5.193304 4.933836 3.023594 3.769792 13 C 4.167189 5.717988 3.017117 2.344597 3.199657 14 C 3.336688 4.910780 2.855088 1.419369 1.949576 15 C 4.637096 3.624797 2.371381 2.459351 2.568870 16 C 5.210426 2.351843 3.638187 2.770290 2.589034 17 C 6.545702 1.345858 4.109126 4.157386 3.927960 18 C 7.292586 2.371603 3.646196 5.056078 4.921672 19 C 6.867091 3.598947 2.378407 4.849742 4.871119 20 C 5.648168 4.094374 1.364750 3.760217 3.913229 21 C 2.823138 5.913612 2.888513 2.401067 2.638691 22 C 1.790966 6.872456 4.202418 2.880291 2.948158 23 C 1.697376 8.734000 6.632815 4.456928 4.375008 24 C 2.567686 8.871158 6.100641 4.913310 4.848230 25 C 3.992597 10.136182 7.103646 6.366831 6.275788 26 C 4.678025 11.230778 8.456584 7.313087 7.194790 27 C 6.056160 12.435673 9.475123 8.653097 8.525144 28 C 6.770617 12.661406 9.340605 9.152073 9.035435 29 C 6.321347 11.705637 8.136850 8.420160 8.327285 30 C 5.015749 10.421070 6.932802 7.037859 6.960916 31 C 8.189720 13.986997 10.583098 10.572322 10.447938 32 H 8.232222 5.130469 5.275417 5.569805 6.128485 33 H 4.961424 5.627610 5.554976 2.727982 3.463530 34 H 4.895291 2.568718 4.529721 2.402150 2.095262 35 H 8.323146 2.603498 4.549003 6.102383 5.915709 36 H 3.771625 6.176249 2.226585 3.379440 3.586853 37 H 2.429744 9.533733 7.699762 5.233337 5.119138 38 H 4.377915 11.242873 8.831356 7.147985 7.022579 39 H 6.741208 13.299659 10.500101 9.436126 9.295581 40 H 7.160408 12.068942 8.276152 9.055754 8.972769 41 H 4.970098 9.728763 5.994406 6.607142 6.558738 42 H 4.809391 6.178072 2.388030 3.301401 4.066527 43 H 3.745609 6.591386 3.937928 2.494862 3.429016 6 7 8 9 10 6 N 0.000000 7 N 2.276968 0.000000 8 N 2.197090 1.361693 0.000000 9 N 7.973828 6.872563 6.000493 0.000000 10 N 15.523487 14.279921 13.479082 7.608607 0.000000 11 C 1.360853 1.324664 2.082061 7.945904 15.447326 12 C 1.320028 2.219640 1.352440 6.781118 14.292514 13 C 3.599788 2.431759 1.441264 4.630575 12.049979 14 C 4.293089 3.350661 2.474709 3.783540 11.382955 15 C 4.267699 3.144980 2.849671 4.755647 12.210063 16 C 4.077451 3.607830 3.379711 5.752420 13.171814 17 C 4.633359 4.124640 4.306289 6.867252 14.102968 18 C 5.333633 4.295677 4.787335 7.143163 14.143949 19 C 5.425538 3.868062 4.380281 6.360105 13.265163 20 C 4.945498 3.274983 3.458739 5.168566 12.299837 21 C 5.731512 4.557747 3.764649 2.384552 9.942507 22 C 6.702086 5.780128 4.816331 1.341865 8.906208 23 C 8.421792 7.898403 6.749731 2.313197 7.764318 24 C 8.827598 7.946666 6.948256 1.345857 6.861354 25 C 10.243742 9.244424 8.304606 2.435016 5.395727 26 C 11.238591 10.405374 9.380621 3.718079 4.834306 27 C 12.556796 11.625050 10.648077 4.858542 3.512395 28 C 12.973210 11.818959 10.964585 5.063488 2.593719 29 C 12.126677 10.814440 10.063584 4.213279 3.516641 30 C 10.758737 9.496233 8.715355 2.829150 4.837533 31 C 14.372510 13.164699 12.342054 6.457065 1.168512 32 H 2.149684 2.098277 3.123843 8.880180 16.346900 33 H 2.151330 3.244911 2.135614 6.595003 14.009715 34 H 3.918712 4.020043 3.520702 5.919371 13.355787 35 H 6.097676 5.154036 5.770366 8.114671 14.929031 36 H 6.247609 4.724126 4.201012 2.557038 9.739903 37 H 9.140821 8.793018 7.587370 3.349039 7.693444 38 H 11.077348 10.457201 9.341256 4.073881 5.636490 39 H 13.353647 12.527247 11.499732 5.823702 3.489812 40 H 12.630458 11.167686 10.526642 4.852684 3.496468 41 H 10.165595 8.755854 8.085067 2.460311 5.659535 42 H 4.222550 2.503332 2.053839 4.706632 11.884269 43 H 4.014997 3.254514 2.081905 4.513344 11.748651 11 12 13 14 15 11 C 0.000000 12 C 2.085121 0.000000 13 C 3.462453 2.526177 0.000000 14 C 4.257032 3.241857 1.549419 0.000000 15 C 3.951401 3.616206 2.529299 1.562872 0.000000 16 C 3.971624 3.678544 3.513760 2.561064 1.395991 17 C 4.306373 4.590362 4.637465 3.835543 2.404034 18 C 4.660689 5.357014 5.024942 4.368850 2.808844 19 C 4.592374 5.260727 4.353829 3.831808 2.394016 20 C 4.250258 4.482565 3.124818 2.576127 1.394761 21 C 5.610807 4.636935 2.498468 1.475694 2.479738 22 C 6.767072 5.500894 3.518899 2.569111 3.709390 23 C 8.755529 7.140645 5.535241 4.739603 5.969635 24 C 8.951813 7.575839 5.605203 4.795089 5.884877 25 C 10.306273 8.995759 6.921530 6.158936 7.162192 26 C 11.413556 9.958592 8.028186 7.293617 8.372597 27 C 12.677320 11.281769 9.267017 8.553817 9.573878 28 C 12.949517 11.734815 9.547465 8.845457 9.736173 29 C 11.989239 10.934680 8.641258 7.939531 8.720428 30 C 10.648376 9.566050 7.301202 6.566688 7.387102 31 C 14.317621 13.138394 10.917132 10.236132 11.088541 32 H 1.081120 3.127988 4.448684 5.203405 4.685795 33 H 3.146383 1.080432 2.856061 3.369812 4.046421 34 H 4.176257 3.451051 3.736863 2.774722 2.169707 35 H 5.380645 6.275417 6.087694 5.455118 3.893876 36 H 5.896966 5.263988 2.951668 2.194183 2.700578 37 H 9.582355 7.853829 6.435570 5.687470 6.937130 38 H 11.380338 9.781583 8.054284 7.332202 8.497951 39 H 13.544192 12.063178 10.140670 9.441412 10.505760 40 H 12.385049 11.483750 9.109945 8.437935 9.094711 41 H 9.945390 9.028632 6.681831 5.954477 6.646027 42 H 3.754237 3.346120 1.088827 2.180714 2.840204 43 H 4.134038 2.793055 1.093719 2.153957 3.466354 16 17 18 19 20 16 C 0.000000 17 C 1.388752 0.000000 18 C 2.433848 1.397949 0.000000 19 C 2.755983 2.364513 1.372737 0.000000 20 C 2.401711 2.748551 2.402135 1.365945 0.000000 21 C 3.617976 4.781487 5.100011 4.346031 3.045537 22 C 4.640659 5.862292 6.301538 5.632726 4.381156 23 C 6.650397 7.919843 8.537574 7.999989 6.785692 24 C 6.753012 7.925610 8.325466 7.628352 6.437817 25 C 8.070053 9.172019 9.462362 8.698107 7.561650 26 C 9.197584 10.340391 10.723134 10.019501 8.872460 27 C 10.433865 11.525807 11.824893 11.073276 9.967348 28 C 10.682603 11.680489 11.816455 10.974882 9.937599 29 C 9.732760 10.663652 10.688008 9.785077 8.789062 30 C 8.398339 9.375081 9.461535 8.582315 7.532124 31 C 12.044743 13.003198 13.082681 12.218008 11.222659 32 H 4.603809 4.634544 4.806488 4.838038 4.771581 33 H 4.049900 5.120773 6.044910 5.989515 5.110948 34 H 1.083214 2.134339 3.402130 3.837651 3.396510 35 H 3.405124 2.149684 1.088066 2.172832 3.401771 36 H 3.989933 4.938093 4.954247 3.980867 2.732236 37 H 7.522076 8.803546 9.498230 9.021963 7.818309 38 H 9.225327 10.429182 10.944069 10.327945 9.150468 39 H 11.317273 12.435203 12.793834 12.080117 10.963147 40 H 10.150675 10.988293 10.878171 9.915750 9.002021 41 H 7.720995 8.625667 8.601489 7.660144 6.649855 42 H 4.034057 4.977610 5.065371 4.147148 2.927384 43 H 4.367759 5.587270 6.074751 5.424584 4.159784 21 22 23 24 25 21 C 0.000000 22 C 1.382202 0.000000 23 C 3.804671 2.439130 0.000000 24 C 3.536904 2.229095 1.397939 0.000000 25 C 4.809181 3.603247 2.541946 1.465797 0.000000 26 C 6.029753 4.732080 3.006258 2.504171 1.402553 27 C 7.228121 5.988401 4.390213 3.773106 2.423676 28 C 7.427887 6.337123 5.210594 4.267650 2.802011 29 C 6.478976 5.548145 4.961146 3.755211 2.422986 30 C 5.113243 4.164654 3.789107 2.478376 1.403040 31 C 8.803772 7.746662 6.610097 5.692845 4.227217 32 H 6.522193 7.734787 9.788170 9.934027 11.267112 33 H 4.671316 5.287296 6.608558 7.221414 8.663007 34 H 3.915760 4.712364 6.431383 6.754604 8.132944 35 H 6.147945 7.326828 9.537752 9.296065 10.387057 36 H 1.084807 2.085087 4.469841 3.876776 4.929149 37 H 4.852043 3.502951 1.081522 2.232368 2.927186 38 H 6.207447 4.843154 2.692672 2.737551 2.164641 39 H 8.164683 6.879361 5.045108 4.650641 3.408293 40 H 6.962403 6.191444 5.909529 4.625549 3.407917 41 H 4.478889 3.770324 4.063492 2.666177 2.146700 42 H 2.690826 3.819213 5.972049 5.801287 6.989641 43 H 2.792456 3.425384 5.069017 5.288486 6.605189 26 27 28 29 30 26 C 0.000000 27 C 1.384498 0.000000 28 C 2.412657 1.403312 0.000000 29 C 2.788820 2.427527 1.403553 0.000000 30 C 2.416028 2.790207 2.413425 1.384195 0.000000 31 C 3.714916 2.450021 1.425207 2.452679 3.716957 32 H 12.408304 13.654269 13.874527 12.868126 11.542343 33 H 9.511081 10.863196 11.433747 10.744235 9.376172 34 H 9.147766 10.437066 10.823475 9.985381 8.631886 35 H 11.651723 12.718441 12.660956 11.510059 10.326301 36 H 6.259846 7.332126 7.325234 6.227613 4.928160 37 H 2.865703 4.197229 5.253550 5.291739 4.307514 38 H 1.085712 2.131672 3.390391 3.874470 3.406062 39 H 2.148603 1.084685 2.156980 3.408957 3.874867 40 H 3.873646 3.408775 2.156862 1.084854 2.148228 41 H 3.394019 3.874686 3.401374 2.148561 1.084589 42 H 8.178750 9.330925 9.462848 8.458761 7.173476 43 H 7.593959 8.851219 9.240048 8.450157 7.125390 31 32 33 34 35 31 C 0.000000 32 H 15.227850 0.000000 33 H 12.848288 4.161147 0.000000 34 H 12.211631 4.894838 3.570981 0.000000 35 H 13.892799 5.341676 6.991066 4.277654 0.000000 36 H 8.638949 6.706631 5.469035 4.526990 5.946950 37 H 6.579930 10.633086 7.214028 7.198068 10.490896 38 H 4.579693 12.407889 9.228461 9.049531 11.897840 39 H 2.669454 14.541741 11.578092 11.253522 13.692610 40 H 2.672976 13.211187 11.380617 10.502722 11.645287 41 H 4.598231 10.791292 8.950495 8.067313 9.445951 42 H 10.783246 4.597110 3.840577 4.487586 6.088890 43 H 10.613324 5.164431 2.777789 4.390255 7.145078 36 37 38 39 40 36 H 0.000000 37 H 5.548562 0.000000 38 H 6.611001 2.182798 0.000000 39 H 8.334976 4.639459 2.457703 0.000000 40 H 6.552851 6.319613 4.959264 4.302174 0.000000 41 H 4.113833 4.793263 4.297533 4.959366 2.484463 42 H 2.734869 6.932257 8.335115 10.256064 8.815202 43 H 3.408571 5.876978 7.529716 9.662246 9.004471 41 42 43 41 H 0.000000 42 H 6.453491 0.000000 43 H 6.636608 1.783729 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3460833 0.0570006 0.0542699 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2810.0466774120 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-28350.chk" B after Tr= -0.000549 -0.000040 0.000253 Rot= 1.000000 0.000009 0.000004 0.000021 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36771003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1461. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1742 561. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1461. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3279 1773. Error on total polarization charges = 0.00474 SCF Done: E(RM06L) = -1754.60264440 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000014777 0.000004217 0.000017742 2 9 0.000004840 -0.000005828 -0.000000022 3 9 0.000001451 -0.000015721 -0.000005883 4 8 -0.000068648 -0.000035192 0.000029495 5 1 0.000059836 0.000004119 -0.000009300 6 7 0.000017606 -0.000004920 -0.000015799 7 7 0.000023993 -0.000009030 0.000000475 8 7 -0.000016315 0.000000258 0.000005188 9 7 0.000007746 0.000006555 -0.000005291 10 7 -0.000004981 -0.000002297 0.000009158 11 6 -0.000018407 0.000018126 -0.000027930 12 6 0.000004663 -0.000003727 0.000025066 13 6 -0.000003552 0.000002070 0.000018839 14 6 0.000012185 0.000022919 0.000003387 15 6 0.000003859 0.000007851 0.000022025 16 6 0.000002842 -0.000007944 -0.000009651 17 6 -0.000009666 -0.000007072 -0.000013965 18 6 -0.000011946 -0.000001569 -0.000017656 19 6 0.000005342 0.000010079 0.000005082 20 6 0.000008064 -0.000004314 0.000003605 21 6 0.000003239 -0.000008765 -0.000020476 22 6 -0.000009371 -0.000002224 -0.000001386 23 6 -0.000013173 -0.000014691 -0.000009645 24 6 0.000004391 0.000002615 0.000013656 25 6 -0.000001976 0.000007329 -0.000001081 26 6 0.000007217 -0.000024126 -0.000010713 27 6 -0.000005980 -0.000004815 0.000027118 28 6 -0.000001048 -0.000013234 0.000003032 29 6 -0.000007275 0.000028355 0.000005885 30 6 -0.000001251 -0.000002114 -0.000017096 31 6 -0.000000957 0.000012921 -0.000018536 32 1 -0.000000887 -0.000005785 0.000009490 33 1 0.000004903 0.000018145 -0.000001681 34 1 -0.000002646 0.000015230 -0.000002298 35 1 0.000001694 -0.000013069 0.000008117 36 1 0.000004428 -0.000005070 -0.000000664 37 1 -0.000001082 0.000011361 -0.000009273 38 1 -0.000000765 0.000018909 0.000004549 39 1 0.000000556 0.000011206 -0.000012091 40 1 -0.000001362 -0.000014065 -0.000004658 41 1 -0.000003623 -0.000004275 0.000008026 42 1 0.000000719 -0.000008483 -0.000004743 43 1 -0.000009442 0.000016067 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068648 RMS 0.000014071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058104 RMS 0.000008594 Search for a local minimum. Step number 9 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -5.56D-07 DEPred=-5.74D-07 R= 9.70D-01 Trust test= 9.70D-01 RLast= 4.64D-03 DXMaxT set to 1.26D-01 ITU= 0 -1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00585 0.00778 0.01006 0.01140 0.01178 Eigenvalues --- 0.01309 0.01497 0.01565 0.01669 0.01727 Eigenvalues --- 0.01753 0.01800 0.01828 0.02005 0.02044 Eigenvalues --- 0.02047 0.02076 0.02096 0.02122 0.02131 Eigenvalues --- 0.02171 0.02173 0.02178 0.02189 0.02209 Eigenvalues --- 0.02213 0.02222 0.02263 0.02289 0.02314 Eigenvalues --- 0.02329 0.02446 0.02460 0.02478 0.02824 Eigenvalues --- 0.03375 0.05042 0.05497 0.06962 0.07063 Eigenvalues --- 0.07873 0.08259 0.09346 0.12634 0.14781 Eigenvalues --- 0.15669 0.15986 0.15988 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16009 0.16012 0.16039 Eigenvalues --- 0.16730 0.17564 0.19888 0.22041 0.22323 Eigenvalues --- 0.22762 0.22954 0.23386 0.23536 0.23650 Eigenvalues --- 0.23808 0.23903 0.24731 0.24945 0.24974 Eigenvalues --- 0.24999 0.25000 0.25106 0.25722 0.26110 Eigenvalues --- 0.26398 0.26777 0.28078 0.32273 0.33848 Eigenvalues --- 0.34229 0.34434 0.34841 0.34913 0.35041 Eigenvalues --- 0.35138 0.35168 0.35254 0.35399 0.35433 Eigenvalues --- 0.35611 0.35778 0.36244 0.36663 0.37530 Eigenvalues --- 0.39402 0.40495 0.41423 0.41678 0.42271 Eigenvalues --- 0.43747 0.43913 0.44227 0.45132 0.45157 Eigenvalues --- 0.46119 0.46354 0.46663 0.46957 0.48353 Eigenvalues --- 0.48788 0.49589 0.50779 0.51191 0.51488 Eigenvalues --- 0.53135 0.53671 0.53897 0.55002 0.55929 Eigenvalues --- 0.58811 0.65180 1.22430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.27417762D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00705 0.01836 0.08772 -0.04841 -0.05748 RFO-DIIS coefs: -0.00724 Iteration 1 RMS(Cart)= 0.00056593 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38444 -0.00000 0.00001 0.00000 0.00001 3.38444 R2 3.20758 -0.00001 0.00004 -0.00006 -0.00002 3.20756 R3 2.54330 -0.00000 -0.00002 0.00000 -0.00002 2.54329 R4 2.57900 -0.00001 0.00004 -0.00003 0.00001 2.57902 R5 1.82659 -0.00006 0.00009 -0.00019 -0.00010 1.82649 R6 2.68222 0.00003 -0.00000 0.00009 0.00009 2.68231 R7 2.57164 0.00001 -0.00002 0.00003 0.00001 2.57165 R8 2.49449 0.00002 0.00001 -0.00001 -0.00000 2.49449 R9 2.57323 0.00001 0.00003 -0.00003 -0.00001 2.57322 R10 2.50325 0.00001 0.00000 0.00000 0.00000 2.50326 R11 2.55574 -0.00001 0.00000 0.00000 0.00000 2.55574 R12 2.72359 0.00001 -0.00001 0.00001 0.00000 2.72360 R13 2.53576 0.00000 0.00001 0.00000 0.00001 2.53576 R14 2.54330 0.00001 -0.00002 0.00004 0.00001 2.54331 R15 2.20817 0.00001 -0.00000 0.00001 0.00001 2.20817 R16 2.04302 -0.00001 0.00005 -0.00009 -0.00004 2.04298 R17 2.04172 -0.00002 0.00005 -0.00010 -0.00005 2.04167 R18 2.92798 -0.00001 -0.00000 -0.00004 -0.00005 2.92793 R19 2.05758 -0.00001 0.00004 -0.00008 -0.00004 2.05755 R20 2.06683 -0.00001 0.00004 -0.00009 -0.00004 2.06679 R21 2.95340 0.00000 -0.00007 0.00007 0.00000 2.95340 R22 2.78866 -0.00002 0.00003 -0.00006 -0.00003 2.78862 R23 2.63804 0.00001 -0.00000 0.00003 0.00003 2.63807 R24 2.63572 -0.00001 -0.00002 0.00001 -0.00001 2.63570 R25 2.62436 0.00001 0.00001 0.00001 0.00002 2.62438 R26 2.04698 -0.00002 0.00004 -0.00009 -0.00005 2.04693 R27 2.64174 0.00000 -0.00000 0.00001 0.00001 2.64175 R28 2.59410 0.00002 -0.00001 0.00005 0.00003 2.59413 R29 2.05615 -0.00001 0.00004 -0.00007 -0.00003 2.05611 R30 2.58126 0.00001 -0.00002 0.00002 0.00000 2.58126 R31 2.61198 0.00000 -0.00002 0.00002 0.00000 2.61199 R32 2.04999 -0.00001 0.00003 -0.00005 -0.00002 2.04997 R33 2.64172 0.00000 -0.00000 0.00000 0.00000 2.64172 R34 2.04378 -0.00001 0.00004 -0.00008 -0.00004 2.04374 R35 2.76996 -0.00000 0.00000 0.00000 0.00000 2.76996 R36 2.65044 0.00001 -0.00001 0.00002 0.00001 2.65045 R37 2.65136 -0.00000 0.00001 -0.00001 -0.00000 2.65136 R38 2.61632 0.00001 -0.00001 0.00002 0.00001 2.61634 R39 2.05170 -0.00002 0.00005 -0.00010 -0.00005 2.05165 R40 2.65188 -0.00000 0.00000 -0.00000 0.00000 2.65188 R41 2.04976 -0.00002 0.00004 -0.00009 -0.00004 2.04971 R42 2.65233 0.00001 -0.00000 0.00002 0.00001 2.65235 R43 2.69325 -0.00000 0.00001 -0.00002 -0.00002 2.69323 R44 2.61575 0.00001 -0.00001 0.00000 -0.00000 2.61575 R45 2.05008 -0.00002 0.00004 -0.00009 -0.00004 2.05003 R46 2.04958 -0.00001 0.00004 -0.00007 -0.00003 2.04954 A1 1.54788 0.00000 -0.00002 0.00003 0.00001 1.54789 A2 1.88650 0.00001 -0.00007 0.00012 0.00006 1.88656 A3 1.78205 -0.00000 0.00008 -0.00014 -0.00006 1.78199 A4 1.77343 0.00001 0.00009 -0.00012 -0.00003 1.77340 A5 1.91518 -0.00001 -0.00006 0.00006 0.00000 1.91518 A6 2.10012 0.00001 0.00002 -0.00004 -0.00002 2.10011 A7 2.25871 0.00000 0.00005 -0.00001 0.00004 2.25875 A8 1.95593 -0.00000 -0.00000 0.00001 0.00000 1.95593 A9 2.02379 -0.00001 -0.00010 0.00016 0.00005 2.02385 A10 2.14586 0.00000 0.00005 -0.00007 -0.00002 2.14584 A11 2.11349 0.00001 0.00005 -0.00009 -0.00004 2.11345 A12 1.93015 0.00001 -0.00002 0.00005 0.00003 1.93018 A13 2.21736 0.00000 -0.00001 -0.00000 -0.00001 2.21735 A14 2.13568 -0.00001 0.00003 -0.00005 -0.00002 2.13565 A15 1.94829 0.00001 0.00002 -0.00002 -0.00000 1.94829 A16 1.88013 -0.00001 -0.00000 -0.00007 -0.00007 1.88007 A17 1.91399 0.00001 -0.00002 0.00012 0.00010 1.91409 A18 1.92468 -0.00000 -0.00002 0.00000 -0.00002 1.92466 A19 1.88349 -0.00000 0.00000 0.00001 0.00002 1.88351 A20 1.91331 -0.00000 0.00002 -0.00005 -0.00003 1.91328 A21 1.81931 0.00002 0.00002 0.00010 0.00012 1.81942 A22 1.93763 0.00001 0.00001 0.00012 0.00014 1.93776 A23 1.95569 -0.00001 -0.00001 -0.00005 -0.00006 1.95563 A24 1.89746 -0.00001 -0.00000 -0.00004 -0.00004 1.89742 A25 1.94322 -0.00000 0.00005 -0.00008 -0.00004 1.94318 A26 1.90864 0.00000 -0.00006 -0.00005 -0.00011 1.90853 A27 2.09068 0.00003 0.00004 0.00009 0.00013 2.09081 A28 2.11268 -0.00002 -0.00005 -0.00004 -0.00010 2.11258 A29 2.07288 -0.00001 0.00001 -0.00006 -0.00005 2.07283 A30 2.08349 0.00001 -0.00003 0.00006 0.00004 2.08353 A31 2.12263 0.00000 0.00003 0.00000 0.00003 2.12266 A32 2.07497 -0.00001 -0.00002 -0.00005 -0.00007 2.07490 A33 2.07050 -0.00000 0.00001 -0.00000 0.00000 2.07051 A34 2.08749 0.00001 -0.00001 0.00004 0.00003 2.08752 A35 2.12419 -0.00001 0.00001 -0.00004 -0.00003 2.12416 A36 2.04491 -0.00000 0.00001 -0.00000 0.00001 2.04492 A37 2.08001 -0.00000 0.00000 -0.00004 -0.00004 2.07997 A38 2.15714 0.00000 -0.00001 0.00004 0.00002 2.15716 A39 2.13963 -0.00000 -0.00002 -0.00001 -0.00003 2.13960 A40 2.06792 -0.00002 -0.00005 -0.00003 -0.00009 2.06783 A41 2.11443 0.00001 0.00003 0.00001 0.00004 2.11447 A42 2.09894 0.00001 0.00002 0.00002 0.00005 2.09899 A43 2.23422 0.00000 -0.00003 0.00007 0.00004 2.23426 A44 2.04429 -0.00000 -0.00000 -0.00004 -0.00004 2.04425 A45 2.00453 0.00000 0.00004 -0.00003 0.00001 2.00453 A46 1.96490 -0.00000 0.00001 -0.00002 -0.00001 1.96489 A47 2.18470 -0.00000 -0.00002 0.00003 0.00001 2.18471 A48 2.13226 0.00000 -0.00000 -0.00000 -0.00000 2.13225 A49 1.95021 0.00000 -0.00000 0.00001 0.00000 1.95022 A50 2.09979 -0.00000 0.00002 -0.00002 0.00000 2.09979 A51 2.23314 0.00000 -0.00002 0.00001 -0.00000 2.23314 A52 2.00568 -0.00000 0.00001 -0.00002 -0.00001 2.00568 A53 2.09342 0.00000 -0.00001 0.00003 0.00002 2.09343 A54 2.18407 -0.00000 0.00000 -0.00002 -0.00001 2.18405 A55 2.12251 -0.00000 0.00002 -0.00001 0.00000 2.12252 A56 2.08563 -0.00000 -0.00000 -0.00000 -0.00001 2.08562 A57 2.07504 0.00000 -0.00001 0.00002 0.00000 2.07505 A58 2.10884 -0.00000 0.00001 -0.00001 0.00000 2.10884 A59 2.10084 0.00000 -0.00001 0.00002 0.00001 2.10085 A60 2.07349 -0.00000 0.00001 -0.00001 -0.00001 2.07349 A61 2.09199 -0.00000 0.00002 -0.00003 -0.00001 2.09198 A62 2.10263 0.00000 0.00000 0.00000 0.00000 2.10264 A63 2.08856 0.00000 -0.00002 0.00003 0.00001 2.08857 A64 2.08972 0.00000 -0.00003 0.00004 0.00001 2.08973 A65 2.09500 0.00000 0.00001 -0.00001 -0.00001 2.09499 A66 2.09847 -0.00001 0.00002 -0.00002 -0.00001 2.09846 A67 2.09317 -0.00000 0.00002 -0.00002 -0.00000 2.09317 A68 2.08778 0.00000 -0.00002 0.00003 0.00001 2.08779 A69 2.10223 0.00000 -0.00000 -0.00000 -0.00000 2.10223 A70 2.10761 0.00000 -0.00000 0.00000 -0.00000 2.10761 A71 2.07243 0.00000 -0.00002 0.00002 0.00000 2.07243 A72 2.10315 -0.00000 0.00002 -0.00002 -0.00000 2.10315 A73 3.14041 -0.00002 0.00021 -0.00040 -0.00019 3.14022 A74 3.14162 0.00000 -0.00000 0.00002 0.00002 3.14164 D1 -0.01362 0.00001 0.00009 0.00033 0.00042 -0.01321 D2 3.07343 0.00001 0.00001 0.00041 0.00042 3.07385 D3 0.00479 -0.00001 -0.00008 -0.00036 -0.00044 0.00435 D4 3.13771 -0.00000 -0.00004 -0.00018 -0.00022 3.13749 D5 -2.98420 0.00001 0.00021 0.00036 0.00057 -2.98363 D6 -0.94423 0.00000 0.00023 0.00043 0.00065 -0.94357 D7 1.19552 0.00001 0.00015 0.00042 0.00057 1.19609 D8 0.00404 0.00001 0.00004 0.00031 0.00034 0.00439 D9 3.13597 -0.00000 -0.00003 0.00002 -0.00001 3.13595 D10 -0.01359 -0.00000 -0.00000 -0.00008 -0.00008 -0.01367 D11 3.13112 -0.00000 -0.00005 -0.00004 -0.00010 3.13103 D12 -0.01494 0.00001 0.00005 0.00031 0.00036 -0.01458 D13 -3.02461 0.00001 -0.00002 0.00021 0.00019 -3.02442 D14 0.00678 -0.00001 -0.00005 -0.00039 -0.00044 0.00633 D15 -3.12534 -0.00000 0.00001 -0.00011 -0.00009 -3.12544 D16 0.01901 -0.00000 -0.00003 -0.00015 -0.00018 0.01883 D17 -3.12553 -0.00000 0.00001 -0.00018 -0.00017 -3.12570 D18 3.01311 -0.00000 0.00004 -0.00004 0.00000 3.01311 D19 -0.13144 -0.00000 0.00009 -0.00008 0.00001 -0.13142 D20 1.71339 -0.00000 0.00003 -0.00022 -0.00019 1.71320 D21 -0.40202 -0.00000 0.00004 -0.00017 -0.00013 -0.40215 D22 -2.48334 0.00000 0.00003 -0.00014 -0.00011 -2.48345 D23 -1.26724 -0.00001 -0.00005 -0.00034 -0.00039 -1.26763 D24 2.90053 -0.00000 -0.00004 -0.00029 -0.00033 2.90020 D25 0.81921 -0.00000 -0.00005 -0.00026 -0.00031 0.81891 D26 0.01888 -0.00001 -0.00007 -0.00020 -0.00027 0.01861 D27 -3.07005 -0.00000 0.00000 -0.00027 -0.00027 -3.07032 D28 -0.01557 -0.00000 0.00001 -0.00008 -0.00007 -0.01564 D29 3.13255 0.00000 0.00004 0.00003 0.00007 3.13262 D30 1.18957 0.00001 0.00009 0.00015 0.00024 1.18981 D31 -0.87807 -0.00000 0.00006 -0.00003 0.00003 -0.87804 D32 -2.98181 0.00001 0.00011 0.00011 0.00021 -2.98160 D33 -3.00428 0.00001 0.00008 0.00006 0.00014 -3.00414 D34 1.21125 -0.00001 0.00006 -0.00012 -0.00006 1.21119 D35 -0.89248 -0.00000 0.00010 0.00001 0.00012 -0.89236 D36 -0.91481 0.00000 0.00010 0.00000 0.00010 -0.91471 D37 -2.98246 -0.00001 0.00007 -0.00017 -0.00010 -2.98256 D38 1.19699 -0.00000 0.00012 -0.00004 0.00008 1.19707 D39 -0.09340 -0.00000 -0.00006 0.00027 0.00021 -0.09320 D40 -3.10702 -0.00000 -0.00006 0.00039 0.00033 -3.10669 D41 1.89807 0.00001 -0.00004 0.00044 0.00040 1.89847 D42 -1.11555 0.00002 -0.00004 0.00056 0.00052 -1.11502 D43 -2.26015 0.00000 -0.00002 0.00028 0.00026 -2.25989 D44 1.00941 0.00001 -0.00001 0.00040 0.00039 1.00980 D45 0.21562 -0.00000 -0.00012 -0.00015 -0.00027 0.21535 D46 -2.94550 -0.00000 -0.00003 -0.00019 -0.00022 -2.94572 D47 -1.81430 -0.00001 -0.00016 -0.00020 -0.00036 -1.81465 D48 1.30777 -0.00001 -0.00007 -0.00023 -0.00031 1.30747 D49 2.37174 0.00001 -0.00015 -0.00006 -0.00022 2.37152 D50 -0.78938 0.00001 -0.00006 -0.00010 -0.00016 -0.78954 D51 -3.03390 -0.00000 0.00007 -0.00011 -0.00004 -3.03395 D52 0.03728 0.00000 -0.00011 0.00011 0.00000 0.03728 D53 -0.01737 -0.00000 0.00006 -0.00023 -0.00017 -0.01754 D54 3.05381 -0.00000 -0.00012 -0.00001 -0.00012 3.05369 D55 -0.00930 0.00001 -0.00001 0.00010 0.00009 -0.00922 D56 3.06682 0.00000 -0.00005 0.00016 0.00010 3.06693 D57 -3.02420 0.00001 -0.00001 0.00021 0.00020 -3.02400 D58 0.05193 0.00000 -0.00006 0.00027 0.00021 0.05214 D59 -3.13559 0.00000 -0.00006 0.00012 0.00007 -3.13553 D60 -0.04216 0.00000 -0.00001 0.00001 -0.00001 -0.04216 D61 0.07447 -0.00000 0.00012 -0.00010 0.00002 0.07449 D62 -3.11528 -0.00000 0.00016 -0.00022 -0.00005 -3.11533 D63 -3.12466 0.00000 -0.00000 0.00007 0.00007 -3.12459 D64 0.06622 0.00000 0.00002 0.00008 0.00009 0.06631 D65 0.06555 0.00000 -0.00004 0.00018 0.00014 0.06569 D66 -3.02676 0.00000 -0.00002 0.00019 0.00017 -3.02659 D67 -0.03037 -0.00000 0.00005 -0.00015 -0.00010 -0.03047 D68 3.05956 -0.00000 0.00003 -0.00016 -0.00013 3.05943 D69 3.04644 -0.00000 -0.00005 -0.00001 -0.00006 3.04637 D70 -0.02792 -0.00000 -0.00000 -0.00008 -0.00008 -0.02799 D71 0.03896 0.00000 0.00007 0.00007 0.00014 0.03910 D72 3.12106 0.00000 -0.00001 0.00016 0.00014 3.12121 D73 -3.08348 0.00000 -0.00002 0.00011 0.00009 -3.08339 D74 -0.00138 0.00000 -0.00010 0.00019 0.00009 -0.00129 D75 0.00490 0.00001 0.00005 0.00034 0.00040 0.00530 D76 3.13958 0.00001 0.00002 0.00022 0.00025 3.13983 D77 -3.12720 0.00000 0.00001 0.00014 0.00015 -3.12705 D78 0.00748 0.00000 -0.00002 0.00002 0.00000 0.00748 D79 -3.11255 0.00000 0.00008 0.00041 0.00049 -3.11206 D80 0.02750 0.00000 0.00008 0.00039 0.00048 0.02798 D81 0.03628 0.00001 0.00011 0.00053 0.00064 0.03692 D82 -3.10686 0.00001 0.00011 0.00052 0.00063 -3.10623 D83 3.14139 0.00000 0.00001 -0.00000 0.00001 3.14140 D84 0.00323 0.00000 0.00002 0.00004 0.00006 0.00329 D85 0.00133 0.00000 0.00000 0.00002 0.00002 0.00135 D86 -3.13683 0.00000 0.00002 0.00005 0.00007 -3.13676 D87 -3.14128 -0.00000 -0.00001 -0.00001 -0.00002 -3.14130 D88 0.00023 0.00000 -0.00001 0.00001 -0.00000 0.00023 D89 -0.00119 -0.00000 -0.00000 -0.00002 -0.00003 -0.00121 D90 3.14032 -0.00000 -0.00001 -0.00000 -0.00001 3.14031 D91 -0.00060 0.00000 -0.00000 0.00000 0.00000 -0.00060 D92 -3.14082 0.00000 0.00000 0.00000 0.00001 -3.14081 D93 3.13761 -0.00000 -0.00001 -0.00003 -0.00005 3.13756 D94 -0.00261 -0.00000 -0.00001 -0.00003 -0.00004 -0.00265 D95 -0.00029 -0.00000 -0.00000 -0.00001 -0.00001 -0.00030 D96 -3.14091 -0.00000 -0.00000 -0.00000 -0.00001 -3.14092 D97 3.13994 -0.00000 -0.00001 -0.00001 -0.00002 3.13992 D98 -0.00068 -0.00000 -0.00001 -0.00001 -0.00001 -0.00069 D99 0.00043 0.00000 0.00000 0.00000 0.00001 0.00043 D100 -3.14105 -0.00000 0.00000 -0.00000 0.00000 -3.14105 D101 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D102 -0.00043 -0.00000 0.00000 -0.00001 -0.00001 -0.00043 D103 0.00032 0.00000 0.00000 0.00001 0.00001 0.00033 D104 -3.14119 -0.00000 0.00001 -0.00001 -0.00000 -3.14119 D105 -3.14139 0.00000 -0.00000 0.00002 0.00002 -3.14137 D106 0.00028 0.00000 0.00000 -0.00000 0.00000 0.00029 Item Value Threshold Converged? Maximum Force 0.000058 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.002645 0.000006 NO RMS Displacement 0.000566 0.000004 NO Predicted change in Energy=-6.358015D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.209188 5.350590 7.783314 2 9 0 0.041956 7.358687 1.084718 3 9 0 2.842635 10.170884 4.826020 4 8 0 2.579336 5.935155 5.058140 5 1 0 1.627919 5.765111 5.067329 6 7 0 4.917847 6.184058 1.624331 7 7 0 4.778548 8.224041 2.626257 8 7 0 4.642498 7.223810 3.540164 9 7 0 1.786628 7.728609 8.793371 10 7 0 0.043226 9.114270 16.068815 11 6 0 4.944317 7.539366 1.504437 12 6 0 4.715007 6.024694 2.918907 13 6 0 4.293439 7.527687 4.905105 14 6 0 2.777640 7.336734 5.163012 15 6 0 1.980625 8.100173 4.056440 16 6 0 1.298701 7.382090 3.072484 17 6 0 0.701542 8.065313 2.021168 18 6 0 0.721741 9.461111 1.946269 19 6 0 1.426376 10.130644 2.915635 20 6 0 2.059541 9.487918 3.941214 21 6 0 2.389465 7.853414 6.489655 22 6 0 2.108232 7.132548 7.634970 23 6 0 1.828091 5.505157 9.430106 24 6 0 1.639808 6.841494 9.794781 25 6 0 1.298762 7.308379 11.141730 26 6 0 1.171726 6.418221 12.218138 27 6 0 0.849155 6.877016 13.483962 28 6 0 0.646221 8.248782 13.699285 29 6 0 0.772160 9.147579 12.628637 30 6 0 1.094873 8.678106 11.367113 31 6 0 0.314834 8.725173 15.000985 32 1 0 5.099597 8.043228 0.560624 33 1 0 4.617245 5.090192 3.452220 34 1 0 1.277082 6.299117 3.072108 35 1 0 0.150511 9.958660 1.165251 36 1 0 2.328274 8.930598 6.602415 37 1 0 1.749665 4.627315 10.056911 38 1 0 1.328699 5.353962 12.071771 39 1 0 0.753086 6.183565 14.312447 40 1 0 0.615393 10.207700 12.797229 41 1 0 1.194902 9.364410 10.533281 42 1 0 4.582149 8.559428 5.099164 43 1 0 4.836359 6.861010 5.581086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.321238 0.000000 3 F 5.690526 5.454319 0.000000 4 O 2.811636 4.924716 4.250248 0.000000 5 H 2.808252 4.573396 4.576528 0.966537 0.000000 6 N 6.779718 5.044329 5.518342 4.161927 4.780521 7 N 6.438445 5.055737 3.518084 3.998698 4.683122 8 N 5.237774 5.216550 3.684858 2.867319 3.680723 9 N 2.617966 7.912272 4.777001 4.218627 4.214725 10 N 9.354476 15.086591 11.634155 11.737699 11.608653 11 C 7.189991 4.923611 4.730209 4.560201 5.180799 12 C 5.513256 5.194342 4.932925 3.024140 3.770041 13 C 4.167487 5.718306 3.016220 2.344723 3.199686 14 C 3.336749 4.910898 2.854855 1.419417 1.949619 15 C 4.637029 3.624827 2.371320 2.459505 2.568816 16 C 5.210365 2.351843 3.638131 2.770646 2.588902 17 C 6.545612 1.345850 4.109125 4.157750 3.927874 18 C 7.292460 2.371616 3.646222 5.056360 4.921645 19 C 6.867024 3.598975 2.378441 4.849925 4.871169 20 C 5.648151 4.094367 1.364757 3.760297 3.913275 21 C 2.823151 5.913450 2.888548 2.401042 2.638934 22 C 1.790970 6.872149 4.202504 2.880233 2.948452 23 C 1.697366 8.733347 6.632942 4.456832 4.375097 24 C 2.567682 8.870502 6.100838 4.913240 4.848458 25 C 3.992590 10.135363 7.103920 6.366764 6.276016 26 C 4.678016 11.230044 8.456822 7.313022 7.195050 27 C 6.056158 12.434822 9.475415 8.653040 8.525404 28 C 6.770605 12.660359 9.340961 9.152004 9.035653 29 C 6.321340 11.704503 8.137251 8.420094 8.327473 30 C 5.015743 10.420035 6.933177 7.037794 6.961103 31 C 8.189699 13.985858 10.583467 10.572244 10.448143 32 H 8.232376 5.130595 5.273936 5.569860 6.128030 33 H 4.962351 5.628890 5.554278 2.728739 3.464125 34 H 4.895303 2.568646 4.529652 2.402636 2.095031 35 H 8.322933 2.603484 4.549044 6.102653 5.915640 36 H 3.771626 6.176012 2.226759 3.379422 3.587101 37 H 2.429718 9.532937 7.699868 5.233211 5.119114 38 H 4.377914 11.242328 8.831514 7.147929 7.022876 39 H 6.741191 13.298850 10.500344 9.436053 9.295841 40 H 7.160381 12.067668 8.276602 9.055673 8.972914 41 H 4.970096 9.727669 5.994852 6.607088 6.558894 42 H 4.809600 6.178261 2.386904 3.301477 4.066534 43 H 3.746092 6.591760 3.937045 2.494961 3.429144 6 7 8 9 10 6 N 0.000000 7 N 2.277013 0.000000 8 N 2.197116 1.361690 0.000000 9 N 7.974039 6.872433 6.000583 0.000000 10 N 15.523891 14.279991 13.479400 7.608653 0.000000 11 C 1.360858 1.324666 2.082032 7.945777 15.447399 12 C 1.320026 2.219642 1.352441 6.781449 14.293044 13 C 3.599819 2.431746 1.441265 4.630668 12.050311 14 C 4.293182 3.350533 2.474688 3.783541 11.383023 15 C 4.267778 3.144701 2.849584 4.755440 12.209793 16 C 4.078069 3.607954 3.380053 5.752104 13.171230 17 C 4.633986 4.124718 4.306578 6.866842 14.102130 18 C 5.333857 4.295394 4.787312 7.142714 14.143090 19 C 5.425253 3.867290 4.379859 6.359823 13.264700 20 C 4.945033 3.274064 3.458135 5.168470 12.299750 21 C 5.731565 4.557513 3.764579 2.384554 9.942581 22 C 6.702339 5.780065 4.816458 1.341868 8.906246 23 C 8.422448 7.898727 6.750265 2.313199 7.764271 24 C 8.828024 7.946752 6.948564 1.345864 6.861348 25 C 10.244157 9.244492 8.304910 2.435035 5.395719 26 C 11.239084 10.405495 9.380963 3.718098 4.834243 27 C 12.557280 11.625160 10.648419 4.858570 3.512306 28 C 12.973603 11.818997 10.964877 5.063507 2.593713 29 C 12.126992 10.814420 10.063834 4.213299 3.516714 30 C 10.759052 9.496220 8.715603 2.829172 4.837583 31 C 14.372887 13.164717 12.342333 6.457073 1.168515 32 H 2.149655 2.098239 3.123787 8.879914 16.346804 33 H 2.151298 3.244879 2.135579 6.595569 14.010472 34 H 3.919753 4.020495 3.521386 5.919116 13.355220 35 H 6.098022 5.153850 5.770405 8.114076 14.927851 36 H 6.247454 4.723653 4.200730 2.557039 9.740016 37 H 9.141620 8.793474 7.588033 3.349018 7.693354 38 H 11.077907 10.457368 9.341622 4.073886 5.636375 39 H 13.354157 12.527367 11.500074 5.823707 3.489665 40 H 12.630695 11.167607 10.526844 4.852687 3.496604 41 H 10.165842 8.755797 8.085281 2.460340 5.659600 42 H 4.222504 2.503263 2.053776 4.706630 11.884566 43 H 4.015073 3.254568 2.081962 4.513575 11.749202 11 12 13 14 15 11 C 0.000000 12 C 2.085076 0.000000 13 C 3.462415 2.526200 0.000000 14 C 4.256844 3.242043 1.549396 0.000000 15 C 3.951038 3.616413 2.529246 1.562873 0.000000 16 C 3.971652 3.679301 3.513994 2.561176 1.396006 17 C 4.306364 4.591074 4.637656 3.835647 2.404080 18 C 4.660308 5.357346 5.024925 4.368882 2.808872 19 C 4.591526 5.260601 4.353553 3.831781 2.394042 20 C 4.249314 4.482246 3.124403 2.576053 1.394754 21 C 5.610552 4.637089 2.498402 1.475676 2.479632 22 C 6.767002 5.501260 3.519010 2.569120 3.709240 23 C 8.755862 7.141422 5.535721 4.739664 5.969394 24 C 8.951906 7.576388 5.605493 4.795124 5.884640 25 C 10.306350 8.996299 6.921827 6.158974 7.161928 26 C 11.413711 9.959187 8.028479 7.293657 8.372371 27 C 12.677463 11.282360 9.267322 8.553865 9.573635 28 C 12.949565 11.735337 9.547764 8.845493 9.735870 29 C 11.989207 10.935141 8.641552 7.939564 8.720092 30 C 10.648348 9.566511 7.301495 6.566723 7.386778 31 C 14.317649 13.138901 10.917421 10.236157 11.088217 32 H 1.081097 3.127921 4.448616 5.203133 4.685293 33 H 3.146313 1.080404 2.856065 3.370149 4.046831 34 H 4.176652 3.452260 3.737335 2.774923 2.169720 35 H 5.380391 6.275829 6.087692 5.455125 3.893875 36 H 5.896489 5.263934 2.951422 2.194131 2.700454 37 H 9.582831 7.854744 6.436152 5.687524 6.936839 38 H 11.380564 9.782222 8.054555 7.332242 8.497776 39 H 13.544362 12.063781 10.140949 9.441440 10.505518 40 H 12.384941 11.484147 9.110221 8.437953 9.094335 41 H 9.945297 9.029038 6.682129 5.954521 6.645684 42 H 3.754165 3.346050 1.088808 2.180668 2.840091 43 H 4.134113 2.793089 1.093696 2.153932 3.466308 16 17 18 19 20 16 C 0.000000 17 C 1.388761 0.000000 18 C 2.433839 1.397953 0.000000 19 C 2.755985 2.364540 1.372754 0.000000 20 C 2.401683 2.748553 2.402131 1.365946 0.000000 21 C 3.617868 4.781355 5.099838 4.345910 3.045489 22 C 4.640462 5.862047 6.301260 5.632551 4.381093 23 C 6.650000 7.919336 8.537061 7.999678 6.785565 24 C 6.752620 7.925095 8.324925 7.628022 6.437700 25 C 8.069583 9.171383 9.461697 8.697707 7.561521 26 C 9.197182 10.339835 10.722545 10.019157 8.872357 27 C 10.433411 11.525167 11.824218 11.072886 9.967240 28 C 10.682031 11.679689 11.815618 10.974387 9.937448 29 C 9.732126 10.662771 10.687087 9.784520 8.788885 30 C 8.397742 9.374268 9.460688 8.581797 7.531955 31 C 12.044128 13.002331 13.081773 12.217470 11.222492 32 H 4.603624 4.634281 4.805833 4.836934 4.770478 33 H 4.050892 5.121716 6.045476 5.989635 5.110867 34 H 1.083189 2.134284 3.402076 3.837626 3.396474 35 H 3.405083 2.149650 1.088048 2.172845 3.401759 36 H 3.989775 4.937894 4.953997 3.980688 2.732181 37 H 7.521594 8.802928 9.497616 9.021583 7.818134 38 H 9.225040 10.428776 10.943622 10.327684 9.150392 39 H 11.316843 12.434596 12.793187 12.079738 10.963031 40 H 10.149959 10.987299 10.877134 9.915117 9.001814 41 H 7.720354 8.624797 8.600581 7.659584 6.649676 42 H 4.034178 4.977682 5.065228 4.146737 2.926858 43 H 4.368024 5.587492 6.074743 5.424308 4.159392 21 22 23 24 25 21 C 0.000000 22 C 1.382204 0.000000 23 C 3.804696 2.439138 0.000000 24 C 3.536924 2.229107 1.397939 0.000000 25 C 4.809210 3.603266 2.541939 1.465799 0.000000 26 C 6.029776 4.732096 3.006264 2.504181 1.402560 27 C 7.228156 5.988428 4.390223 3.773122 2.423689 28 C 7.427920 6.337142 5.210584 4.267649 2.802009 29 C 6.479016 5.548167 4.961132 3.755207 2.422986 30 C 5.113285 4.164677 3.789091 2.478371 1.403040 31 C 8.803795 7.746671 6.610079 5.692835 4.227206 32 H 6.521829 7.734596 9.788375 9.933980 11.267039 33 H 4.671660 5.287889 6.609592 7.222207 8.663790 34 H 3.915720 4.712232 6.431029 6.754264 8.132520 35 H 6.147703 7.326449 9.537075 9.295350 10.386174 36 H 1.084797 2.085084 4.469862 3.876796 4.929186 37 H 4.852048 3.502935 1.081499 2.232346 2.927157 38 H 6.207456 4.843164 2.692702 2.737558 2.164629 39 H 8.164693 6.879367 5.045109 4.650640 3.408286 40 H 6.962435 6.191450 5.909490 4.625524 3.407893 41 H 4.478951 3.770356 4.063467 2.666164 2.146687 42 H 2.690684 3.819237 5.972476 5.801507 6.989876 43 H 2.792427 3.425616 5.069809 5.289002 6.605717 26 27 28 29 30 26 C 0.000000 27 C 1.384505 0.000000 28 C 2.412655 1.403313 0.000000 29 C 2.788827 2.427542 1.403561 0.000000 30 C 2.416037 2.790224 2.413429 1.384194 0.000000 31 C 3.714907 2.450009 1.425198 2.452674 3.716949 32 H 12.408322 13.654266 13.874409 12.867916 11.542144 33 H 9.511918 10.864027 11.434512 10.744939 9.376873 34 H 9.147413 10.436656 10.822942 9.984785 8.631332 35 H 11.650919 12.717518 12.659835 11.508846 10.325193 36 H 6.259872 7.332168 7.325281 6.227675 4.928222 37 H 2.865704 4.197232 5.253523 5.291699 4.307469 38 H 1.085685 2.131652 3.390363 3.874450 3.406047 39 H 2.148593 1.084662 2.156967 3.408952 3.874861 40 H 3.873630 3.408769 2.156854 1.084831 2.148207 41 H 3.394012 3.874686 3.401362 2.148545 1.084571 42 H 8.178970 9.331162 9.463092 8.459014 7.173727 43 H 7.594475 8.851751 9.240580 8.450686 7.125914 31 32 33 34 35 31 C 0.000000 32 H 15.227706 0.000000 33 H 12.849039 4.161059 0.000000 34 H 12.211052 4.895007 3.572488 0.000000 35 H 13.891582 5.341153 6.991704 4.277560 0.000000 36 H 8.638989 6.706034 5.469171 4.526893 5.946622 37 H 6.579898 10.633436 7.215207 7.197620 10.490098 38 H 4.579660 12.407994 9.229343 9.049305 11.897208 39 H 2.669442 14.541772 11.578935 11.253140 13.691720 40 H 2.672969 13.210887 11.381253 10.502040 11.643928 41 H 4.598209 10.791017 8.951134 8.066714 9.444780 42 H 10.783484 4.597016 3.840476 4.487920 6.088756 43 H 10.613849 5.164492 2.777747 4.390802 7.145083 36 37 38 39 40 36 H 0.000000 37 H 5.548565 0.000000 38 H 6.611001 2.182862 0.000000 39 H 8.334987 4.639469 2.457683 0.000000 40 H 6.552914 6.319543 4.959221 4.302151 0.000000 41 H 4.113932 4.793200 4.297505 4.959342 2.484438 42 H 2.734499 6.932801 8.335298 10.256268 8.815451 43 H 3.408342 5.877931 7.530196 9.662748 9.004977 41 42 43 41 H 0.000000 42 H 6.453764 0.000000 43 H 6.637127 1.783674 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3460533 0.0570018 0.0542715 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2810.0539088202 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-28350.chk" B after Tr= -0.000222 0.000055 0.000038 Rot= 1.000000 -0.000000 0.000001 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= 36792012. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1128. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1188 822. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 201. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2577 1220. Error on total polarization charges = 0.00474 SCF Done: E(RM06L) = -1754.60264444 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000018983 0.000005185 0.000003421 2 9 0.000003632 -0.000006784 -0.000003266 3 9 -0.000011727 0.000000144 -0.000008630 4 8 -0.000002238 0.000006639 -0.000001681 5 1 0.000011489 0.000001665 -0.000001971 6 7 -0.000015239 0.000014870 -0.000009323 7 7 -0.000029980 -0.000025711 -0.000016190 8 7 0.000019571 -0.000017363 0.000015557 9 7 0.000002250 0.000002676 -0.000002290 10 7 -0.000004406 0.000002446 0.000000527 11 6 0.000039672 0.000024412 -0.000028803 12 6 -0.000005088 0.000005506 0.000033125 13 6 -0.000001362 -0.000005475 0.000008663 14 6 0.000001004 0.000003437 0.000004685 15 6 -0.000001766 -0.000010309 -0.000001830 16 6 0.000004248 0.000003537 0.000002845 17 6 -0.000000938 -0.000001988 0.000005273 18 6 0.000002029 -0.000004266 -0.000003378 19 6 -0.000000547 0.000003325 -0.000000268 20 6 0.000004035 0.000002139 0.000008694 21 6 0.000003338 -0.000008976 -0.000009667 22 6 0.000003998 -0.000003861 0.000007972 23 6 0.000020370 0.000002356 -0.000010918 24 6 -0.000012557 0.000002200 0.000006358 25 6 -0.000004044 0.000006381 -0.000000089 26 6 0.000003978 -0.000002343 -0.000007074 27 6 -0.000004143 0.000006392 0.000007353 28 6 -0.000000412 -0.000002857 -0.000007434 29 6 -0.000004154 0.000006808 0.000005668 30 6 -0.000002571 -0.000009333 -0.000007034 31 6 -0.000002246 0.000002748 -0.000000383 32 1 0.000003425 0.000001814 -0.000006121 33 1 0.000002096 -0.000000967 0.000009413 34 1 -0.000001197 -0.000007205 0.000002654 35 1 -0.000002184 -0.000003874 -0.000000948 36 1 0.000001389 0.000003821 0.000002769 37 1 0.000000919 -0.000001375 0.000001918 38 1 0.000002464 0.000000612 0.000000530 39 1 -0.000000712 0.000001414 -0.000000011 40 1 -0.000003738 0.000001071 -0.000001406 41 1 -0.000002370 0.000003138 -0.000001474 42 1 0.000002326 -0.000002557 0.000002412 43 1 0.000000369 0.000000508 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039672 RMS 0.000009117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034273 RMS 0.000006498 Search for a local minimum. Step number 10 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -4.17D-08 DEPred=-6.36D-08 R= 6.56D-01 Trust test= 6.56D-01 RLast= 2.50D-03 DXMaxT set to 1.26D-01 ITU= 0 0 -1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00479 0.00606 0.00999 0.01122 0.01178 Eigenvalues --- 0.01327 0.01538 0.01564 0.01671 0.01741 Eigenvalues --- 0.01753 0.01800 0.01828 0.02000 0.02044 Eigenvalues --- 0.02047 0.02075 0.02107 0.02122 0.02132 Eigenvalues --- 0.02171 0.02172 0.02175 0.02188 0.02207 Eigenvalues --- 0.02213 0.02214 0.02262 0.02290 0.02312 Eigenvalues --- 0.02350 0.02449 0.02467 0.02479 0.03323 Eigenvalues --- 0.04217 0.05033 0.05494 0.06991 0.07155 Eigenvalues --- 0.08000 0.08173 0.09350 0.12612 0.14794 Eigenvalues --- 0.15743 0.15922 0.15986 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16009 0.16017 0.16049 Eigenvalues --- 0.16927 0.17582 0.20672 0.22051 0.22330 Eigenvalues --- 0.22894 0.22956 0.23430 0.23566 0.23668 Eigenvalues --- 0.23749 0.24017 0.24893 0.24956 0.24978 Eigenvalues --- 0.24998 0.25113 0.25213 0.25761 0.26088 Eigenvalues --- 0.26427 0.26895 0.28039 0.33047 0.34092 Eigenvalues --- 0.34363 0.34449 0.34840 0.34893 0.35039 Eigenvalues --- 0.35134 0.35155 0.35265 0.35358 0.35452 Eigenvalues --- 0.35609 0.35748 0.36230 0.37407 0.37606 Eigenvalues --- 0.40252 0.40520 0.41440 0.41713 0.42274 Eigenvalues --- 0.43776 0.43886 0.44256 0.45127 0.45199 Eigenvalues --- 0.46055 0.46516 0.46658 0.47366 0.48274 Eigenvalues --- 0.48826 0.49793 0.51034 0.51179 0.51629 Eigenvalues --- 0.52879 0.53253 0.53699 0.54986 0.55939 Eigenvalues --- 0.59096 0.68630 1.22409 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-6.40111220D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15003 0.30225 -0.19930 -0.24367 -0.01786 RFO-DIIS coefs: 0.01417 -0.00561 Iteration 1 RMS(Cart)= 0.00030847 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38444 -0.00001 0.00005 -0.00007 -0.00001 3.38443 R2 3.20756 -0.00001 0.00004 -0.00006 -0.00002 3.20754 R3 2.54329 0.00000 -0.00004 0.00004 -0.00001 2.54328 R4 2.57902 -0.00001 0.00001 0.00001 0.00002 2.57904 R5 1.82649 -0.00001 -0.00001 -0.00002 -0.00003 1.82646 R6 2.68231 -0.00001 0.00009 -0.00008 0.00002 2.68233 R7 2.57165 0.00000 0.00000 0.00000 0.00000 2.57165 R8 2.49449 0.00003 -0.00007 0.00009 0.00002 2.49451 R9 2.57322 0.00002 -0.00002 0.00003 0.00002 2.57324 R10 2.50326 0.00000 -0.00001 0.00002 0.00000 2.50326 R11 2.55574 -0.00002 0.00004 -0.00006 -0.00002 2.55573 R12 2.72360 0.00001 -0.00004 0.00005 0.00001 2.72361 R13 2.53576 -0.00000 -0.00001 0.00002 0.00001 2.53577 R14 2.54331 0.00000 0.00001 -0.00001 -0.00000 2.54331 R15 2.20817 0.00000 0.00000 0.00000 0.00000 2.20818 R16 2.04298 0.00001 -0.00004 0.00004 -0.00000 2.04298 R17 2.04167 0.00001 -0.00003 0.00002 -0.00001 2.04166 R18 2.92793 0.00000 -0.00006 0.00004 -0.00002 2.92792 R19 2.05755 -0.00000 -0.00002 0.00001 -0.00001 2.05754 R20 2.06679 -0.00000 -0.00002 0.00001 -0.00001 2.06678 R21 2.95340 -0.00000 0.00000 -0.00002 -0.00001 2.95339 R22 2.78862 -0.00001 0.00005 -0.00005 -0.00001 2.78862 R23 2.63807 -0.00001 -0.00000 0.00000 0.00000 2.63807 R24 2.63570 0.00001 0.00005 -0.00003 0.00001 2.63572 R25 2.62438 -0.00000 0.00001 -0.00001 0.00000 2.62438 R26 2.04693 0.00001 -0.00001 0.00001 -0.00000 2.04693 R27 2.64175 0.00000 0.00002 -0.00002 0.00000 2.64175 R28 2.59413 0.00000 -0.00002 0.00004 0.00001 2.59414 R29 2.05611 0.00000 -0.00001 0.00001 -0.00001 2.05611 R30 2.58126 0.00000 -0.00003 0.00003 -0.00000 2.58126 R31 2.61199 -0.00000 0.00001 -0.00002 -0.00001 2.61198 R32 2.04997 0.00000 -0.00003 0.00003 -0.00000 2.04997 R33 2.64172 0.00000 -0.00003 0.00003 0.00001 2.64173 R34 2.04374 0.00000 -0.00002 0.00002 -0.00001 2.04373 R35 2.76996 -0.00000 0.00001 -0.00002 -0.00000 2.76995 R36 2.65045 -0.00000 0.00000 -0.00000 0.00000 2.65045 R37 2.65136 -0.00000 0.00002 -0.00002 -0.00000 2.65136 R38 2.61634 0.00001 -0.00002 0.00002 0.00001 2.61634 R39 2.05165 0.00000 -0.00002 0.00001 -0.00001 2.05164 R40 2.65188 -0.00000 0.00001 -0.00001 -0.00000 2.65188 R41 2.04971 0.00000 -0.00002 0.00001 -0.00001 2.04970 R42 2.65235 -0.00000 0.00001 -0.00001 0.00000 2.65235 R43 2.69323 0.00000 -0.00002 0.00002 -0.00000 2.69323 R44 2.61575 0.00001 -0.00002 0.00003 0.00000 2.61575 R45 2.05003 -0.00000 -0.00002 0.00001 -0.00001 2.05002 R46 2.04954 0.00000 -0.00002 0.00002 -0.00000 2.04954 A1 1.54789 -0.00000 -0.00000 -0.00000 -0.00000 1.54789 A2 1.88656 -0.00000 -0.00001 0.00002 0.00000 1.88656 A3 1.78199 0.00002 -0.00009 0.00012 0.00003 1.78202 A4 1.77340 0.00003 -0.00014 0.00018 0.00005 1.77345 A5 1.91518 -0.00001 0.00006 -0.00008 -0.00003 1.91515 A6 2.10011 0.00002 -0.00009 0.00011 0.00002 2.10013 A7 2.25875 -0.00001 0.00004 -0.00003 0.00000 2.25875 A8 1.95593 -0.00000 0.00001 -0.00002 -0.00001 1.95592 A9 2.02385 -0.00003 0.00015 -0.00020 -0.00005 2.02380 A10 2.14584 0.00001 -0.00006 0.00009 0.00003 2.14587 A11 2.11345 0.00002 -0.00009 0.00012 0.00003 2.11348 A12 1.93018 -0.00000 0.00002 -0.00002 0.00000 1.93018 A13 2.21735 0.00001 -0.00005 0.00007 0.00001 2.21736 A14 2.13565 -0.00000 0.00003 -0.00005 -0.00001 2.13564 A15 1.94829 0.00000 -0.00005 0.00005 -0.00000 1.94829 A16 1.88007 0.00000 0.00003 -0.00002 0.00001 1.88007 A17 1.91409 -0.00000 0.00001 -0.00001 0.00000 1.91410 A18 1.92466 0.00000 0.00003 -0.00001 0.00002 1.92469 A19 1.88351 -0.00000 -0.00000 -0.00001 -0.00001 1.88349 A20 1.91328 -0.00000 -0.00001 -0.00000 -0.00002 1.91326 A21 1.81942 -0.00001 -0.00004 0.00003 -0.00001 1.81941 A22 1.93776 -0.00001 -0.00003 0.00000 -0.00002 1.93774 A23 1.95563 0.00001 -0.00003 -0.00002 -0.00004 1.95558 A24 1.89742 0.00002 0.00004 0.00004 0.00008 1.89750 A25 1.94318 0.00000 0.00008 -0.00004 0.00004 1.94322 A26 1.90853 -0.00001 -0.00002 -0.00001 -0.00003 1.90850 A27 2.09081 -0.00002 -0.00001 0.00000 -0.00001 2.09080 A28 2.11258 0.00002 0.00003 0.00001 0.00004 2.11262 A29 2.07283 0.00000 -0.00003 0.00000 -0.00003 2.07280 A30 2.08353 0.00000 0.00003 -0.00002 0.00001 2.08354 A31 2.12266 -0.00000 0.00001 0.00001 0.00002 2.12268 A32 2.07490 -0.00000 -0.00004 0.00002 -0.00003 2.07487 A33 2.07051 -0.00000 0.00001 -0.00001 -0.00000 2.07050 A34 2.08752 0.00000 0.00002 -0.00001 0.00001 2.08753 A35 2.12416 0.00000 -0.00003 0.00002 -0.00001 2.12416 A36 2.04492 0.00000 -0.00000 0.00002 0.00002 2.04494 A37 2.07997 -0.00000 -0.00001 -0.00001 -0.00002 2.07995 A38 2.15716 0.00000 0.00001 -0.00001 0.00000 2.15716 A39 2.13960 -0.00000 0.00003 -0.00006 -0.00003 2.13957 A40 2.06783 0.00001 0.00001 -0.00002 -0.00001 2.06782 A41 2.11447 -0.00001 -0.00000 -0.00002 -0.00002 2.11444 A42 2.09899 -0.00000 -0.00001 0.00004 0.00004 2.09902 A43 2.23426 -0.00000 0.00006 -0.00006 -0.00000 2.23425 A44 2.04425 0.00000 -0.00003 0.00003 -0.00000 2.04424 A45 2.00453 -0.00000 -0.00003 0.00004 0.00001 2.00454 A46 1.96489 0.00000 -0.00002 0.00003 0.00001 1.96490 A47 2.18471 -0.00001 0.00005 -0.00006 -0.00001 2.18470 A48 2.13225 0.00000 -0.00003 0.00003 0.00000 2.13226 A49 1.95022 0.00000 -0.00001 0.00001 0.00001 1.95022 A50 2.09979 -0.00000 0.00002 -0.00002 0.00000 2.09980 A51 2.23314 -0.00000 -0.00002 0.00001 -0.00001 2.23313 A52 2.00568 -0.00000 0.00001 -0.00002 -0.00000 2.00567 A53 2.09343 0.00000 0.00000 0.00001 0.00001 2.09344 A54 2.18405 0.00000 -0.00001 0.00001 -0.00001 2.18405 A55 2.12252 -0.00000 0.00000 -0.00001 -0.00000 2.12251 A56 2.08562 0.00000 0.00001 -0.00001 -0.00000 2.08562 A57 2.07505 0.00000 -0.00001 0.00002 0.00001 2.07505 A58 2.10884 -0.00000 0.00001 -0.00001 -0.00000 2.10884 A59 2.10085 0.00000 -0.00001 0.00001 0.00000 2.10085 A60 2.07349 0.00000 -0.00000 0.00001 0.00000 2.07349 A61 2.09198 -0.00000 0.00000 -0.00001 -0.00000 2.09198 A62 2.10264 -0.00000 -0.00000 0.00000 0.00000 2.10264 A63 2.08857 0.00000 -0.00000 0.00000 0.00000 2.08857 A64 2.08973 0.00000 -0.00001 0.00002 0.00001 2.08973 A65 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A66 2.09846 -0.00000 0.00001 -0.00001 -0.00000 2.09846 A67 2.09317 -0.00000 0.00001 -0.00002 -0.00000 2.09316 A68 2.08779 0.00000 -0.00000 0.00001 0.00000 2.08779 A69 2.10223 0.00000 -0.00001 0.00001 0.00000 2.10223 A70 2.10761 0.00000 -0.00000 -0.00000 -0.00000 2.10760 A71 2.07243 0.00000 -0.00001 0.00002 0.00000 2.07243 A72 2.10315 -0.00000 0.00001 -0.00002 -0.00000 2.10315 A73 3.14022 -0.00000 0.00010 -0.00008 0.00003 3.14025 A74 3.14164 -0.00000 -0.00000 -0.00002 -0.00003 3.14161 D1 -0.01321 -0.00001 -0.00024 0.00004 -0.00020 -0.01340 D2 3.07385 -0.00001 -0.00017 0.00004 -0.00013 3.07372 D3 0.00435 0.00001 0.00022 -0.00001 0.00020 0.00455 D4 3.13749 0.00000 0.00004 -0.00005 -0.00001 3.13748 D5 -2.98363 -0.00000 0.00054 -0.00015 0.00039 -2.98325 D6 -0.94357 0.00001 0.00055 -0.00009 0.00046 -0.94311 D7 1.19609 -0.00000 0.00049 -0.00011 0.00037 1.19647 D8 0.00439 -0.00001 -0.00009 -0.00015 -0.00025 0.00414 D9 3.13595 0.00000 0.00005 -0.00003 0.00002 3.13598 D10 -0.01367 0.00001 0.00003 0.00006 0.00009 -0.01359 D11 3.13103 0.00001 0.00004 0.00005 0.00009 3.13112 D12 -0.01458 -0.00001 -0.00008 -0.00013 -0.00021 -0.01479 D13 -3.02442 -0.00001 -0.00010 -0.00010 -0.00020 -3.02462 D14 0.00633 0.00002 0.00011 0.00018 0.00029 0.00662 D15 -3.12544 0.00000 -0.00003 0.00005 0.00003 -3.12541 D16 0.01883 0.00000 0.00004 0.00004 0.00008 0.01891 D17 -3.12570 0.00000 0.00002 0.00005 0.00008 -3.12562 D18 3.01311 0.00000 0.00004 0.00002 0.00007 3.01318 D19 -0.13142 0.00000 0.00003 0.00003 0.00006 -0.13136 D20 1.71320 0.00000 -0.00009 0.00001 -0.00008 1.71312 D21 -0.40215 -0.00000 -0.00011 0.00000 -0.00011 -0.40226 D22 -2.48345 -0.00000 -0.00012 0.00002 -0.00010 -2.48355 D23 -1.26763 0.00000 -0.00011 0.00004 -0.00006 -1.26770 D24 2.90020 0.00000 -0.00013 0.00004 -0.00009 2.90011 D25 0.81891 0.00000 -0.00014 0.00006 -0.00008 0.81883 D26 0.01861 0.00001 0.00019 -0.00007 0.00013 0.01874 D27 -3.07032 0.00000 0.00013 -0.00006 0.00007 -3.07026 D28 -0.01564 0.00000 -0.00003 0.00006 0.00003 -0.01561 D29 3.13262 -0.00000 -0.00006 0.00005 -0.00001 3.13261 D30 1.18981 -0.00000 0.00000 0.00001 0.00001 1.18982 D31 -0.87804 0.00000 0.00003 -0.00003 0.00001 -0.87804 D32 -2.98160 -0.00000 -0.00001 -0.00002 -0.00003 -2.98163 D33 -3.00414 -0.00000 0.00003 0.00001 0.00003 -3.00411 D34 1.21119 0.00000 0.00006 -0.00003 0.00003 1.21122 D35 -0.89236 0.00000 0.00001 -0.00002 -0.00001 -0.89237 D36 -0.91471 -0.00000 0.00002 -0.00001 0.00001 -0.91470 D37 -2.98256 0.00000 0.00006 -0.00005 0.00001 -2.98255 D38 1.19707 -0.00000 0.00001 -0.00004 -0.00003 1.19704 D39 -0.09320 0.00000 -0.00003 0.00000 -0.00002 -0.09322 D40 -3.10669 -0.00000 0.00005 -0.00014 -0.00009 -3.10678 D41 1.89847 -0.00000 -0.00007 0.00006 -0.00001 1.89846 D42 -1.11502 -0.00001 0.00001 -0.00008 -0.00007 -1.11510 D43 -2.25989 0.00000 0.00004 0.00003 0.00007 -2.25982 D44 1.00980 -0.00000 0.00012 -0.00011 0.00000 1.00981 D45 0.21535 -0.00000 -0.00018 -0.00018 -0.00036 0.21499 D46 -2.94572 -0.00000 -0.00010 -0.00021 -0.00031 -2.94603 D47 -1.81465 0.00000 -0.00016 -0.00017 -0.00034 -1.81499 D48 1.30747 0.00000 -0.00008 -0.00021 -0.00029 1.30718 D49 2.37152 -0.00001 -0.00025 -0.00019 -0.00044 2.37109 D50 -0.78954 -0.00001 -0.00016 -0.00022 -0.00039 -0.78993 D51 -3.03395 -0.00000 -0.00001 -0.00004 -0.00005 -3.03400 D52 0.03728 -0.00000 -0.00010 0.00004 -0.00006 0.03723 D53 -0.01754 0.00000 -0.00008 0.00010 0.00002 -0.01753 D54 3.05369 0.00000 -0.00017 0.00018 0.00001 3.05370 D55 -0.00922 -0.00000 0.00006 -0.00002 0.00005 -0.00917 D56 3.06693 0.00000 0.00007 0.00002 0.00009 3.06701 D57 -3.02400 -0.00000 0.00014 -0.00016 -0.00002 -3.02402 D58 0.05214 -0.00000 0.00014 -0.00012 0.00002 0.05216 D59 -3.13553 -0.00000 0.00007 -0.00010 -0.00003 -3.13556 D60 -0.04216 -0.00000 -0.00004 0.00000 -0.00004 -0.04220 D61 0.07449 -0.00000 0.00016 -0.00019 -0.00003 0.07446 D62 -3.11533 -0.00000 0.00005 -0.00008 -0.00003 -3.11537 D63 -3.12459 0.00000 -0.00001 0.00003 0.00002 -3.12457 D64 0.06631 0.00000 0.00003 0.00006 0.00009 0.06640 D65 0.06569 -0.00000 0.00010 -0.00008 0.00002 0.06571 D66 -3.02659 0.00000 0.00014 -0.00005 0.00009 -3.02650 D67 -0.03047 0.00000 -0.00004 0.00006 0.00002 -0.03045 D68 3.05943 -0.00000 -0.00008 0.00003 -0.00006 3.05937 D69 3.04637 0.00000 -0.00008 0.00008 0.00000 3.04638 D70 -0.02799 -0.00000 -0.00008 0.00004 -0.00004 -0.02804 D71 0.03910 -0.00000 0.00006 -0.00009 -0.00003 0.03907 D72 3.12121 -0.00000 0.00014 -0.00010 0.00004 3.12124 D73 -3.08339 -0.00000 -0.00002 -0.00006 -0.00008 -3.08347 D74 -0.00129 -0.00000 0.00005 -0.00006 -0.00001 -0.00130 D75 0.00530 -0.00001 -0.00016 -0.00002 -0.00018 0.00511 D76 3.13983 -0.00001 -0.00013 -0.00001 -0.00014 3.13969 D77 -3.12705 -0.00000 0.00004 0.00002 0.00005 -3.12700 D78 0.00748 0.00000 0.00007 0.00003 0.00009 0.00757 D79 -3.11206 0.00001 0.00034 0.00019 0.00053 -3.11153 D80 0.02798 0.00001 0.00033 0.00019 0.00052 0.02849 D81 0.03692 0.00000 0.00031 0.00018 0.00049 0.03741 D82 -3.10623 0.00000 0.00030 0.00018 0.00047 -3.10575 D83 3.14140 -0.00000 0.00001 -0.00000 0.00000 3.14140 D84 0.00329 0.00000 0.00004 0.00001 0.00005 0.00334 D85 0.00135 0.00000 0.00002 -0.00000 0.00002 0.00137 D86 -3.13676 0.00000 0.00005 0.00002 0.00007 -3.13669 D87 -3.14130 0.00000 -0.00001 0.00000 -0.00001 -3.14130 D88 0.00023 0.00000 -0.00000 0.00000 0.00000 0.00023 D89 -0.00121 -0.00000 -0.00002 -0.00000 -0.00002 -0.00124 D90 3.14031 -0.00000 -0.00001 0.00000 -0.00001 3.14030 D91 -0.00060 -0.00000 -0.00001 0.00000 -0.00001 -0.00060 D92 -3.14081 0.00000 0.00000 0.00001 0.00001 -3.14080 D93 3.13756 -0.00000 -0.00004 -0.00002 -0.00005 3.13751 D94 -0.00265 -0.00000 -0.00003 -0.00001 -0.00004 -0.00269 D95 -0.00030 0.00000 -0.00001 0.00000 -0.00001 -0.00031 D96 -3.14092 0.00000 -0.00000 0.00000 0.00000 -3.14092 D97 3.13992 -0.00000 -0.00002 -0.00000 -0.00002 3.13990 D98 -0.00069 -0.00000 -0.00001 -0.00000 -0.00001 -0.00071 D99 0.00043 0.00000 0.00001 -0.00000 0.00001 0.00044 D100 -3.14105 -0.00000 0.00001 -0.00000 0.00000 -3.14104 D101 3.14105 -0.00000 0.00000 -0.00001 -0.00000 3.14105 D102 -0.00043 -0.00000 -0.00000 -0.00001 -0.00001 -0.00044 D103 0.00033 0.00000 0.00000 0.00000 0.00001 0.00034 D104 -3.14119 -0.00000 -0.00000 0.00000 0.00000 -3.14119 D105 -3.14137 0.00000 0.00001 0.00000 0.00001 -3.14136 D106 0.00029 0.00000 0.00000 0.00000 0.00001 0.00029 Item Value Threshold Converged? Maximum Force 0.000034 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.001457 0.000006 NO RMS Displacement 0.000308 0.000004 NO Predicted change in Energy=-3.133387D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.208532 5.350656 7.783083 2 9 0 0.041674 7.358611 1.085149 3 9 0 2.842800 10.171020 4.825949 4 8 0 2.579537 5.935250 5.058250 5 1 0 1.628119 5.765281 5.067160 6 7 0 4.917890 6.183891 1.624255 7 7 0 4.778595 8.223894 2.626057 8 7 0 4.642637 7.223726 3.540059 9 7 0 1.786750 7.728723 8.793359 10 7 0 0.043258 9.114186 16.068819 11 6 0 4.944525 7.539189 1.504277 12 6 0 4.715084 6.024588 2.918856 13 6 0 4.293702 7.527676 4.905020 14 6 0 2.777919 7.336832 5.163047 15 6 0 1.980768 8.100238 4.056560 16 6 0 1.298705 7.382118 3.072726 17 6 0 0.701354 8.065292 2.021486 18 6 0 0.721461 9.461092 1.946574 19 6 0 1.426217 10.130695 2.915814 20 6 0 2.059595 9.487990 3.941274 21 6 0 2.389837 7.853531 6.489706 22 6 0 2.108265 7.132661 7.634930 23 6 0 1.827625 5.505209 9.429911 24 6 0 1.639636 6.841564 9.794684 25 6 0 1.298646 7.308412 11.141658 26 6 0 1.171935 6.418253 12.218103 27 6 0 0.849404 6.877013 13.483954 28 6 0 0.646197 8.248741 13.699259 29 6 0 0.771826 9.147541 12.628575 30 6 0 1.094501 8.678103 11.367026 31 6 0 0.314854 8.725094 15.000983 32 1 0 5.099807 8.043002 0.560439 33 1 0 4.617309 5.090124 3.452224 34 1 0 1.277107 6.299145 3.072356 35 1 0 0.150015 9.958583 1.165681 36 1 0 2.328977 8.930725 6.602542 37 1 0 1.748894 4.627339 10.056632 38 1 0 1.329172 5.354035 12.071755 39 1 0 0.753595 6.183569 14.312468 40 1 0 0.614850 10.207628 12.797156 41 1 0 1.194293 9.364405 10.533168 42 1 0 4.582519 8.559388 5.099035 43 1 0 4.836615 6.860983 5.580983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.320484 0.000000 3 F 5.690593 5.454314 0.000000 4 O 2.811425 4.924656 4.250296 0.000000 5 H 2.808030 4.572956 4.576480 0.966522 0.000000 6 N 6.779828 5.044610 5.518519 4.161976 4.780316 7 N 6.438605 5.055842 3.518256 3.998664 4.682869 8 N 5.237987 5.216669 3.685033 2.867308 3.680545 9 N 2.617969 7.911939 4.777070 4.218542 4.214834 10 N 9.354464 15.086166 11.634279 11.737588 11.608766 11 C 7.190183 4.924046 4.730464 4.560319 5.180679 12 C 5.513410 5.194503 4.933087 3.024161 3.769855 13 C 4.167805 5.718369 3.016395 2.344710 3.199634 14 C 3.336718 4.910882 2.854902 1.419426 1.949617 15 C 4.636707 3.624828 2.371328 2.459488 2.568599 16 C 5.209807 2.351838 3.638131 2.770607 2.588522 17 C 6.544986 1.345846 4.109124 4.157714 3.927477 18 C 7.291907 2.371621 3.646214 5.056335 4.921291 19 C 6.866665 3.598992 2.378434 4.849941 4.870923 20 C 5.647938 4.094351 1.364767 3.760310 3.913100 21 C 2.823133 5.913379 2.888601 2.401011 2.639060 22 C 1.790962 6.871790 4.202564 2.880134 2.948510 23 C 1.697357 8.732685 6.633012 4.456650 4.375047 24 C 2.567681 8.869996 6.100919 4.913108 4.848505 25 C 3.992584 10.134884 7.104021 6.366640 6.276092 26 C 4.678002 11.229623 8.456890 7.312875 7.195169 27 C 6.056148 12.434418 9.475503 8.652906 8.525537 28 C 6.770593 12.659920 9.341085 9.151890 9.035756 29 C 6.321333 11.704020 8.137408 8.420003 8.327540 30 C 5.015737 10.419525 6.933328 7.037701 6.961149 31 C 8.189684 13.985433 10.583597 10.572131 10.448253 32 H 8.232544 5.131123 5.274194 5.569980 6.127900 33 H 4.962501 5.628989 5.554414 2.728749 3.463974 34 H 4.894705 2.568610 4.529668 2.402606 2.094627 35 H 8.322289 2.603474 4.549042 6.102612 5.915244 36 H 3.771615 6.176157 2.226797 3.379421 3.587288 37 H 2.429708 9.532154 7.699940 5.233013 5.119017 38 H 4.377898 11.241952 8.831541 7.147760 7.023022 39 H 6.741177 13.298479 10.500409 9.435904 9.295993 40 H 7.160373 12.067168 8.276790 9.055600 8.972960 41 H 4.970094 9.727117 5.995044 6.607022 6.558898 42 H 4.809978 6.178383 2.387165 3.301470 4.066513 43 H 3.746618 6.591784 3.937223 2.494921 3.429143 6 7 8 9 10 6 N 0.000000 7 N 2.276978 0.000000 8 N 2.197118 1.361698 0.000000 9 N 7.974121 6.872550 6.000689 0.000000 10 N 15.523985 14.280192 13.479538 7.608652 0.000000 11 C 1.360859 1.324667 2.082081 7.945953 15.447618 12 C 1.320038 2.219620 1.352432 6.781519 14.293113 13 C 3.599832 2.431772 1.441270 4.630811 12.050464 14 C 4.293228 3.350508 2.474683 3.783538 11.383023 15 C 4.267925 3.144752 2.849665 4.755306 12.209685 16 C 4.078274 3.608010 3.380143 5.751866 13.170977 17 C 4.634290 4.124871 4.306741 6.866559 14.101802 18 C 5.334225 4.295660 4.787549 7.142437 14.142776 19 C 5.425603 3.867594 4.380126 6.359637 13.264516 20 C 4.945250 3.274247 3.458319 5.168384 12.299703 21 C 5.731612 4.557534 3.764595 2.384556 9.942589 22 C 6.702416 5.780162 4.816566 1.341871 8.906243 23 C 8.422507 7.898855 6.750403 2.313198 7.764263 24 C 8.828103 7.946893 6.948697 1.345863 6.861341 25 C 10.244239 9.244653 8.305043 2.435039 5.395714 26 C 11.239072 10.405560 9.380991 3.718091 4.834251 27 C 12.557288 11.625255 10.648468 4.858571 3.512312 28 C 12.973693 11.819185 10.965014 5.063511 2.593712 29 C 12.127165 10.814698 10.064063 4.213312 3.516703 30 C 10.759228 9.496494 8.715841 2.829186 4.837575 31 C 14.372979 13.164915 12.342471 6.457076 1.168516 32 H 2.149672 2.098256 3.123837 8.880095 16.347048 33 H 2.151313 3.244855 2.135560 6.595604 14.010477 34 H 3.919895 4.020480 3.521418 5.918894 13.354957 35 H 6.098461 5.154183 5.770682 8.113732 14.927421 36 H 6.247473 4.723629 4.200675 2.557049 9.740050 37 H 9.141684 8.793619 7.588194 3.349011 7.693333 38 H 11.077807 10.457333 9.341553 4.073868 5.636385 39 H 13.354105 12.527401 11.500060 5.823700 3.489680 40 H 12.630929 11.167956 10.527136 4.852702 3.496585 41 H 10.166100 8.756163 8.085614 2.460365 5.659586 42 H 4.222507 2.503322 2.053780 4.706842 11.884816 43 H 4.015066 3.254609 2.081965 4.513758 11.749379 11 12 13 14 15 11 C 0.000000 12 C 2.085112 0.000000 13 C 3.462478 2.526199 0.000000 14 C 4.256962 3.242065 1.549387 0.000000 15 C 3.951300 3.616514 2.529303 1.562866 0.000000 16 C 3.971990 3.679431 3.514043 2.561165 1.396007 17 C 4.306831 4.591272 4.637755 3.835646 2.404090 18 C 4.660859 5.357603 5.025078 4.368889 2.808882 19 C 4.592040 5.260871 4.353748 3.831816 2.394072 20 C 4.249658 4.482422 3.124559 2.576081 1.394761 21 C 5.610681 4.637109 2.498423 1.475673 2.479597 22 C 6.767167 5.501335 3.519174 2.569111 3.709070 23 C 8.756016 7.141499 5.535933 4.739624 5.969132 24 C 8.952085 7.576466 5.605679 4.795106 5.884446 25 C 10.306541 8.996373 6.922000 6.158964 7.161766 26 C 11.413807 9.959160 8.028539 7.293613 8.372220 27 C 12.677585 11.282349 9.267398 8.553836 9.573507 28 C 12.949775 11.735408 9.547925 8.845493 9.735748 29 C 11.989504 10.935299 8.641810 7.939596 8.719968 30 C 10.648644 9.566679 7.301773 6.566754 7.386631 31 C 14.317866 13.138970 10.917578 10.236159 11.088107 32 H 1.081097 3.127960 4.448680 5.203253 4.685567 33 H 3.146346 1.080401 2.856046 3.370159 4.046895 34 H 4.176905 3.452337 3.737351 2.774927 2.169731 35 H 5.381026 6.276129 6.087866 5.455125 3.893878 36 H 5.896589 5.263903 2.951317 2.194126 2.700552 37 H 9.582990 7.854835 6.436389 5.687479 6.936545 38 H 11.380565 9.782106 8.054517 7.332162 8.497621 39 H 13.544422 12.063709 10.140960 9.441389 10.505391 40 H 12.385305 11.484362 9.110539 8.438007 9.094221 41 H 9.945679 9.029291 6.682512 5.954588 6.645534 42 H 3.754216 3.346037 1.088801 2.180670 2.840190 43 H 4.134143 2.793071 1.093691 2.153911 3.466335 16 17 18 19 20 16 C 0.000000 17 C 1.388762 0.000000 18 C 2.433836 1.397953 0.000000 19 C 2.756003 2.364559 1.372762 0.000000 20 C 2.401671 2.748541 2.402115 1.365945 0.000000 21 C 3.617810 4.781298 5.099782 4.345887 3.045492 22 C 4.640186 5.861737 6.300969 5.632358 4.380986 23 C 6.649538 7.918793 8.536565 7.999357 6.785388 24 C 6.752271 7.924677 8.324531 7.627764 6.437573 25 C 8.069268 9.170995 9.461328 8.697474 7.561424 26 C 9.196903 10.339496 10.722225 10.018955 8.872267 27 C 10.433153 11.524848 11.823916 11.072703 9.967172 28 C 10.681761 11.679345 11.815290 10.974191 9.937390 29 C 9.731833 10.662391 10.686721 9.784301 8.788826 30 C 8.397422 9.373859 9.460294 8.581552 7.531874 31 C 12.043873 13.002003 13.081461 12.217289 11.222446 32 H 4.603991 4.634819 4.806482 4.837512 4.770841 33 H 4.050974 5.121850 6.045658 5.989838 5.110998 34 H 1.083188 2.134266 3.402063 3.837644 3.396474 35 H 3.405067 2.149635 1.088045 2.172851 3.401745 36 H 3.989893 4.938037 4.954133 3.980812 2.732299 37 H 7.521065 8.802297 9.497043 9.021215 7.817932 38 H 9.224780 10.428469 10.943332 10.327494 9.150290 39 H 11.316602 12.434302 12.792910 12.079567 10.962961 40 H 10.149666 10.986909 10.876756 9.914896 9.001768 41 H 7.720011 8.624350 8.600146 7.659312 6.649593 42 H 4.034269 4.977839 5.065456 4.147010 2.927090 43 H 4.368036 5.587554 6.074865 5.424477 4.159525 21 22 23 24 25 21 C 0.000000 22 C 1.382200 0.000000 23 C 3.804669 2.439122 0.000000 24 C 3.536914 2.229100 1.397943 0.000000 25 C 4.809211 3.603263 2.541936 1.465797 0.000000 26 C 6.029746 4.732078 3.006259 2.504175 1.402560 27 C 7.228141 5.988419 4.390220 3.773120 2.423691 28 C 7.427929 6.337142 5.210573 4.267643 2.802005 29 C 6.479053 5.548179 4.961124 3.755205 2.422985 30 C 5.113322 4.164690 3.789082 2.478368 1.403039 31 C 8.803807 7.746670 6.610066 5.692827 4.227201 32 H 6.521967 7.734758 9.788519 9.934159 11.267237 33 H 4.671654 5.287939 6.609642 7.222249 8.663817 34 H 3.915682 4.711970 6.430545 6.753913 8.132202 35 H 6.147624 7.326102 9.536478 9.294863 10.385705 36 H 1.084796 2.085084 4.469847 3.876798 4.929204 37 H 4.852019 3.502916 1.081495 2.232340 2.927142 38 H 6.207395 4.843130 2.692702 2.737550 2.164625 39 H 8.164660 6.879347 5.045104 4.650634 3.408283 40 H 6.962491 6.191469 5.909477 4.625518 3.407889 41 H 4.479023 3.770386 4.063457 2.666162 2.146685 42 H 2.690735 3.819457 5.972767 5.801776 6.990140 43 H 2.792428 3.425844 5.070147 5.289265 6.605946 26 27 28 29 30 26 C 0.000000 27 C 1.384510 0.000000 28 C 2.412656 1.403312 0.000000 29 C 2.788833 2.427547 1.403563 0.000000 30 C 2.416040 2.790229 2.413429 1.384196 0.000000 31 C 3.714906 2.450004 1.425196 2.452673 3.716948 32 H 12.408429 13.654402 13.874638 12.868230 11.542450 33 H 9.511843 10.863963 11.434523 10.745036 9.376986 34 H 9.147127 10.436390 10.822664 9.984488 8.631010 35 H 11.650506 12.717118 12.659398 11.508361 10.324685 36 H 6.259856 7.332169 7.325316 6.227745 4.928292 37 H 2.865695 4.197220 5.253496 5.291670 4.307441 38 H 1.085680 2.131654 3.390361 3.874451 3.406044 39 H 2.148593 1.084657 2.156964 3.408953 3.874861 40 H 3.873630 3.408769 2.156853 1.084826 2.148206 41 H 3.394012 3.874688 3.401360 2.148544 1.084569 42 H 8.179100 9.331313 9.463350 8.459390 7.174126 43 H 7.594554 8.851839 9.240773 8.451001 7.126264 31 32 33 34 35 31 C 0.000000 32 H 15.227946 0.000000 33 H 12.849045 4.161096 0.000000 34 H 12.210786 4.895283 3.572532 0.000000 35 H 13.891157 5.341930 6.991917 4.277526 0.000000 36 H 8.639027 6.706158 5.469112 4.527014 5.946749 37 H 6.579868 10.633581 7.215274 7.197057 10.489404 38 H 4.579657 12.408006 9.229182 9.049040 11.896836 39 H 2.669437 14.541849 11.578809 11.252891 13.691350 40 H 2.672968 13.211272 11.381401 10.501741 11.643424 41 H 4.598206 10.791408 8.951329 8.066374 9.444224 42 H 10.783738 4.597075 3.840442 4.487969 6.089015 43 H 10.614030 5.164523 2.777706 4.390781 7.145225 36 37 38 39 40 36 H 0.000000 37 H 5.548546 0.000000 38 H 6.610946 2.182882 0.000000 39 H 8.334967 4.639463 2.457685 0.000000 40 H 6.553012 6.319506 4.959217 4.302148 0.000000 41 H 4.114050 4.793169 4.297500 4.959339 2.484436 42 H 2.734388 6.933124 8.335309 10.256341 8.815904 43 H 3.408176 5.878318 7.530150 9.662752 9.005360 41 42 43 41 H 0.000000 42 H 6.454296 0.000000 43 H 6.637603 1.783654 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3460368 0.0570024 0.0542726 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2810.0487573538 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-28350.chk" B after Tr= -0.000513 0.000207 -0.000084 Rot= 1.000000 -0.000003 -0.000000 0.000015 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36792012. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 101. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1682 173. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 554. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3204 986. Error on total polarization charges = 0.00474 SCF Done: E(RM06L) = -1754.60264447 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000448 0.000004629 0.000009006 2 9 0.000001229 -0.000007274 -0.000004078 3 9 -0.000011427 -0.000007467 -0.000011477 4 8 0.000012206 0.000011144 -0.000007895 5 1 -0.000004199 -0.000001063 -0.000000643 6 7 0.000007934 0.000003725 -0.000003095 7 7 0.000006195 -0.000006523 -0.000001983 8 7 0.000006706 -0.000007712 -0.000004642 9 7 0.000004463 0.000001952 -0.000002329 10 7 -0.000002974 0.000000798 -0.000000989 11 6 -0.000005781 0.000009201 -0.000005304 12 6 -0.000002762 0.000005347 0.000016468 13 6 -0.000008779 -0.000001792 0.000001541 14 6 -0.000003296 -0.000007932 0.000010522 15 6 -0.000003517 -0.000000586 -0.000008808 16 6 0.000003332 0.000001348 -0.000000583 17 6 0.000004009 0.000000949 0.000008665 18 6 0.000001553 -0.000004425 0.000000796 19 6 -0.000003870 -0.000003608 -0.000006727 20 6 0.000011226 0.000004123 0.000019855 21 6 0.000004306 -0.000006093 -0.000009918 22 6 -0.000005643 -0.000002562 0.000005143 23 6 0.000001846 0.000003588 -0.000011334 24 6 -0.000001007 0.000000565 0.000007423 25 6 -0.000002236 0.000005792 0.000000521 26 6 0.000001844 0.000002720 -0.000003467 27 6 -0.000002486 0.000007694 0.000000451 28 6 0.000000618 -0.000003178 -0.000008138 29 6 -0.000003713 0.000001582 0.000004928 30 6 -0.000003564 -0.000009100 -0.000003933 31 6 -0.000004917 0.000006081 0.000001930 32 1 0.000002794 0.000001558 -0.000004752 33 1 0.000001745 -0.000004170 0.000007746 34 1 0.000000105 -0.000007838 0.000001392 35 1 -0.000001710 -0.000001530 -0.000003111 36 1 0.000000550 0.000005912 0.000002173 37 1 -0.000000238 -0.000003534 0.000003858 38 1 0.000002680 -0.000002964 -0.000000394 39 1 -0.000000971 -0.000000676 0.000002647 40 1 -0.000004127 0.000004388 -0.000000751 41 1 -0.000001935 0.000004269 -0.000002943 42 1 0.000001576 0.000004561 0.000002464 43 1 0.000002684 -0.000001897 -0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019855 RMS 0.000005544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016251 RMS 0.000003369 Search for a local minimum. Step number 11 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 DE= -3.29D-08 DEPred=-3.13D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.70D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 -1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00310 0.00595 0.01008 0.01122 0.01184 Eigenvalues --- 0.01335 0.01538 0.01564 0.01669 0.01746 Eigenvalues --- 0.01755 0.01800 0.01829 0.02001 0.02044 Eigenvalues --- 0.02047 0.02072 0.02115 0.02123 0.02131 Eigenvalues --- 0.02166 0.02171 0.02173 0.02188 0.02207 Eigenvalues --- 0.02213 0.02229 0.02265 0.02291 0.02316 Eigenvalues --- 0.02348 0.02450 0.02468 0.02479 0.03404 Eigenvalues --- 0.04992 0.05492 0.05610 0.07015 0.07152 Eigenvalues --- 0.08080 0.08253 0.09350 0.12675 0.14853 Eigenvalues --- 0.15721 0.15905 0.15993 0.16000 0.16000 Eigenvalues --- 0.16002 0.16002 0.16010 0.16027 0.16046 Eigenvalues --- 0.16956 0.17688 0.20573 0.22049 0.22375 Eigenvalues --- 0.22558 0.22957 0.23480 0.23599 0.23673 Eigenvalues --- 0.23842 0.24187 0.24874 0.24936 0.24976 Eigenvalues --- 0.24998 0.25119 0.25349 0.25698 0.26116 Eigenvalues --- 0.26429 0.26892 0.27962 0.33136 0.34103 Eigenvalues --- 0.34302 0.34614 0.34842 0.34978 0.35047 Eigenvalues --- 0.35139 0.35170 0.35290 0.35441 0.35518 Eigenvalues --- 0.35615 0.36225 0.36550 0.37433 0.37626 Eigenvalues --- 0.40184 0.41006 0.41439 0.41824 0.42274 Eigenvalues --- 0.43858 0.43942 0.44289 0.45160 0.45243 Eigenvalues --- 0.46004 0.46475 0.46671 0.47294 0.48550 Eigenvalues --- 0.49146 0.49763 0.50935 0.51163 0.51620 Eigenvalues --- 0.53090 0.53693 0.54548 0.55528 0.56595 Eigenvalues --- 0.58920 0.66490 1.22433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.69653642D-08. 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 8 DidBck=F Rises=F RFO-DIIS coefs: 1.94995 -0.60944 -0.30096 -0.03954 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00046401 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38443 -0.00000 -0.00001 -0.00000 -0.00001 3.38441 R2 3.20754 -0.00001 -0.00002 -0.00001 -0.00003 3.20751 R3 2.54328 0.00000 -0.00001 0.00001 -0.00000 2.54328 R4 2.57904 -0.00002 0.00002 -0.00003 -0.00001 2.57903 R5 1.82646 0.00001 -0.00006 0.00005 -0.00002 1.82644 R6 2.68233 -0.00001 0.00005 -0.00004 0.00001 2.68233 R7 2.57165 0.00000 0.00001 0.00001 0.00001 2.57166 R8 2.49451 0.00001 0.00002 0.00000 0.00002 2.49453 R9 2.57324 0.00001 0.00001 0.00000 0.00001 2.57325 R10 2.50326 -0.00000 0.00000 -0.00001 -0.00000 2.50326 R11 2.55573 -0.00001 -0.00001 -0.00001 -0.00002 2.55570 R12 2.72361 0.00000 0.00001 -0.00000 0.00001 2.72361 R13 2.53577 -0.00000 0.00001 -0.00000 0.00000 2.53577 R14 2.54331 0.00000 0.00000 -0.00000 0.00000 2.54331 R15 2.20818 -0.00000 0.00000 -0.00000 0.00000 2.20818 R16 2.04298 0.00001 -0.00002 0.00002 0.00000 2.04298 R17 2.04166 0.00001 -0.00003 0.00003 0.00001 2.04167 R18 2.92792 -0.00000 -0.00003 -0.00000 -0.00004 2.92788 R19 2.05754 0.00000 -0.00003 0.00003 -0.00000 2.05754 R20 2.06678 0.00000 -0.00003 0.00002 -0.00001 2.06677 R21 2.95339 -0.00000 -0.00001 -0.00001 -0.00002 2.95337 R22 2.78862 -0.00000 -0.00002 0.00001 -0.00000 2.78862 R23 2.63807 -0.00000 0.00001 -0.00001 -0.00000 2.63807 R24 2.63572 -0.00000 0.00001 -0.00000 0.00001 2.63572 R25 2.62438 -0.00000 0.00001 -0.00001 -0.00000 2.62438 R26 2.04693 0.00001 -0.00002 0.00003 0.00001 2.04694 R27 2.64175 -0.00000 0.00000 -0.00000 0.00000 2.64175 R28 2.59414 -0.00000 0.00003 -0.00002 0.00001 2.59415 R29 2.05611 0.00000 -0.00002 0.00002 0.00000 2.05611 R30 2.58126 0.00000 -0.00000 0.00000 0.00000 2.58126 R31 2.61198 0.00000 -0.00001 0.00001 0.00000 2.61198 R32 2.04997 0.00001 -0.00001 0.00002 0.00001 2.04998 R33 2.64173 0.00000 0.00001 -0.00000 0.00000 2.64173 R34 2.04373 0.00001 -0.00002 0.00003 0.00000 2.04373 R35 2.76995 -0.00000 -0.00000 -0.00001 -0.00001 2.76994 R36 2.65045 -0.00000 0.00001 -0.00001 -0.00000 2.65045 R37 2.65136 -0.00000 -0.00000 -0.00000 -0.00001 2.65135 R38 2.61634 0.00000 0.00001 -0.00000 0.00001 2.61635 R39 2.05164 0.00000 -0.00003 0.00003 0.00000 2.05164 R40 2.65188 -0.00000 -0.00000 -0.00000 -0.00000 2.65187 R41 2.04970 0.00000 -0.00003 0.00002 -0.00000 2.04970 R42 2.65235 -0.00000 0.00001 -0.00001 0.00000 2.65235 R43 2.69323 0.00000 -0.00001 0.00001 0.00000 2.69323 R44 2.61575 0.00000 0.00000 0.00000 0.00001 2.61576 R45 2.05002 0.00000 -0.00003 0.00002 -0.00000 2.05002 R46 2.04954 0.00000 -0.00002 0.00002 0.00000 2.04954 A1 1.54789 0.00000 0.00000 0.00000 0.00001 1.54790 A2 1.88656 -0.00000 0.00002 -0.00003 -0.00001 1.88656 A3 1.78202 0.00000 0.00000 0.00002 0.00002 1.78204 A4 1.77345 0.00001 0.00003 -0.00001 0.00002 1.77347 A5 1.91515 0.00000 -0.00002 0.00003 0.00000 1.91516 A6 2.10013 0.00001 0.00001 0.00001 0.00002 2.10014 A7 2.25875 -0.00001 0.00002 -0.00003 -0.00002 2.25874 A8 1.95592 -0.00000 -0.00001 0.00000 -0.00000 1.95592 A9 2.02380 -0.00001 -0.00002 -0.00001 -0.00003 2.02377 A10 2.14587 0.00000 0.00002 -0.00000 0.00001 2.14588 A11 2.11348 0.00001 0.00001 0.00001 0.00002 2.11349 A12 1.93018 -0.00000 0.00001 -0.00003 -0.00001 1.93017 A13 2.21736 0.00001 0.00001 0.00002 0.00003 2.21738 A14 2.13564 -0.00000 -0.00002 0.00001 -0.00001 2.13563 A15 1.94829 0.00000 -0.00001 0.00000 -0.00001 1.94829 A16 1.88007 0.00000 -0.00002 0.00004 0.00002 1.88010 A17 1.91410 -0.00000 0.00004 -0.00007 -0.00003 1.91407 A18 1.92469 0.00000 0.00001 0.00001 0.00003 1.92471 A19 1.88349 0.00000 -0.00000 -0.00000 -0.00001 1.88349 A20 1.91326 0.00000 -0.00003 0.00002 -0.00001 1.91325 A21 1.81941 -0.00000 0.00003 -0.00005 -0.00002 1.81939 A22 1.93774 -0.00001 0.00003 -0.00009 -0.00006 1.93768 A23 1.95558 0.00001 -0.00006 0.00011 0.00005 1.95563 A24 1.89750 0.00001 0.00006 -0.00000 0.00006 1.89756 A25 1.94322 -0.00000 0.00002 0.00000 0.00002 1.94324 A26 1.90850 -0.00000 -0.00007 0.00002 -0.00004 1.90846 A27 2.09080 -0.00001 0.00004 -0.00005 -0.00001 2.09079 A28 2.11262 0.00000 0.00000 0.00002 0.00003 2.11265 A29 2.07280 0.00000 -0.00004 0.00003 -0.00001 2.07279 A30 2.08354 -0.00000 0.00002 -0.00002 0.00001 2.08354 A31 2.12268 0.00000 0.00003 -0.00000 0.00003 2.12270 A32 2.07487 0.00000 -0.00005 0.00002 -0.00003 2.07484 A33 2.07050 -0.00000 -0.00000 -0.00001 -0.00001 2.07049 A34 2.08753 0.00000 0.00002 -0.00000 0.00002 2.08755 A35 2.12416 0.00000 -0.00002 0.00001 -0.00001 2.12415 A36 2.04494 -0.00000 0.00002 -0.00001 0.00001 2.04495 A37 2.07995 0.00000 -0.00003 0.00002 -0.00002 2.07993 A38 2.15716 -0.00000 0.00001 -0.00001 -0.00000 2.15716 A39 2.13957 0.00000 -0.00004 0.00002 -0.00003 2.13954 A40 2.06782 0.00000 -0.00004 0.00003 -0.00001 2.06781 A41 2.11444 0.00000 -0.00001 -0.00000 -0.00001 2.11443 A42 2.09902 -0.00000 0.00005 -0.00003 0.00002 2.09904 A43 2.23425 0.00001 0.00002 0.00006 0.00008 2.23433 A44 2.04424 -0.00000 -0.00002 -0.00002 -0.00004 2.04421 A45 2.00454 -0.00001 0.00001 -0.00005 -0.00004 2.00450 A46 1.96490 0.00000 0.00000 -0.00001 -0.00000 1.96490 A47 2.18470 0.00000 -0.00000 0.00003 0.00002 2.18473 A48 2.13226 -0.00000 0.00000 -0.00003 -0.00002 2.13223 A49 1.95022 0.00000 0.00001 -0.00000 0.00000 1.95023 A50 2.09980 -0.00000 0.00000 0.00000 0.00001 2.09980 A51 2.23313 -0.00000 -0.00001 -0.00000 -0.00001 2.23311 A52 2.00567 -0.00000 -0.00000 -0.00000 -0.00001 2.00567 A53 2.09344 0.00000 0.00002 -0.00000 0.00001 2.09346 A54 2.18405 0.00000 -0.00001 0.00000 -0.00001 2.18404 A55 2.12251 -0.00000 -0.00000 -0.00001 -0.00002 2.12249 A56 2.08562 0.00000 -0.00000 0.00001 0.00001 2.08563 A57 2.07505 0.00000 0.00001 0.00001 0.00001 2.07507 A58 2.10884 -0.00000 -0.00000 -0.00001 -0.00001 2.10883 A59 2.10085 0.00000 0.00000 -0.00000 -0.00000 2.10085 A60 2.07349 0.00000 -0.00000 0.00001 0.00001 2.07350 A61 2.09198 -0.00000 -0.00001 0.00000 -0.00000 2.09197 A62 2.10264 -0.00000 0.00000 -0.00000 -0.00000 2.10264 A63 2.08857 0.00000 0.00001 -0.00000 0.00001 2.08857 A64 2.08973 0.00000 0.00001 0.00000 0.00001 2.08974 A65 2.09499 0.00000 -0.00001 0.00000 -0.00000 2.09498 A66 2.09846 -0.00000 -0.00000 -0.00001 -0.00001 2.09846 A67 2.09316 -0.00000 -0.00000 -0.00001 -0.00001 2.09315 A68 2.08779 0.00000 0.00000 -0.00000 0.00000 2.08780 A69 2.10223 0.00000 0.00000 0.00001 0.00001 2.10224 A70 2.10760 -0.00000 -0.00000 -0.00000 -0.00000 2.10760 A71 2.07243 0.00000 0.00000 0.00001 0.00001 2.07244 A72 2.10315 -0.00000 -0.00000 -0.00001 -0.00001 2.10314 A73 3.14025 -0.00000 0.00009 -0.00011 -0.00002 3.14023 A74 3.14161 0.00000 -0.00002 0.00006 0.00004 3.14165 D1 -0.01340 0.00000 -0.00007 0.00003 -0.00004 -0.01344 D2 3.07372 -0.00000 0.00000 -0.00009 -0.00009 3.07363 D3 0.00455 0.00000 0.00007 -0.00002 0.00004 0.00459 D4 3.13748 -0.00000 -0.00008 -0.00003 -0.00010 3.13738 D5 -2.98325 -0.00000 0.00058 -0.00001 0.00057 -2.98268 D6 -0.94311 0.00000 0.00068 -0.00008 0.00060 -0.94252 D7 1.19647 0.00000 0.00057 -0.00004 0.00053 1.19700 D8 0.00414 0.00000 -0.00013 0.00023 0.00010 0.00424 D9 3.13598 -0.00000 0.00002 -0.00003 -0.00001 3.13596 D10 -0.01359 -0.00000 0.00006 -0.00012 -0.00006 -0.01365 D11 3.13112 -0.00000 0.00006 -0.00009 -0.00003 3.13109 D12 -0.01479 0.00000 -0.00009 0.00014 0.00005 -0.01474 D13 -3.02462 0.00000 -0.00013 0.00016 0.00003 -3.02459 D14 0.00662 -0.00000 0.00013 -0.00023 -0.00010 0.00652 D15 -3.12541 0.00000 -0.00001 0.00002 0.00001 -3.12540 D16 0.01891 0.00000 0.00002 -0.00001 0.00001 0.01892 D17 -3.12562 -0.00000 0.00002 -0.00004 -0.00002 -3.12564 D18 3.01318 0.00000 0.00007 -0.00003 0.00004 3.01321 D19 -0.13136 -0.00000 0.00007 -0.00006 0.00001 -0.13135 D20 1.71312 0.00000 -0.00015 0.00007 -0.00008 1.71303 D21 -0.40226 -0.00000 -0.00015 0.00002 -0.00013 -0.40240 D22 -2.48355 -0.00000 -0.00013 0.00002 -0.00012 -2.48366 D23 -1.26770 0.00000 -0.00021 0.00009 -0.00011 -1.26781 D24 2.90011 -0.00000 -0.00021 0.00005 -0.00016 2.89995 D25 0.81883 0.00000 -0.00019 0.00004 -0.00015 0.81868 D26 0.01874 -0.00000 0.00005 -0.00002 0.00002 0.01877 D27 -3.07026 0.00000 -0.00002 0.00009 0.00007 -3.07019 D28 -0.01561 0.00000 0.00000 0.00000 0.00001 -0.01560 D29 3.13261 0.00000 0.00001 0.00003 0.00004 3.13265 D30 1.18982 -0.00001 0.00013 -0.00010 0.00003 1.18985 D31 -0.87804 -0.00000 0.00005 0.00002 0.00008 -0.87796 D32 -2.98163 0.00000 0.00008 -0.00000 0.00008 -2.98155 D33 -3.00411 -0.00000 0.00011 -0.00004 0.00007 -3.00404 D34 1.21122 0.00000 0.00004 0.00009 0.00012 1.21134 D35 -0.89237 0.00000 0.00007 0.00006 0.00013 -0.89225 D36 -0.91470 -0.00000 0.00008 -0.00001 0.00007 -0.91463 D37 -2.98255 0.00000 0.00001 0.00011 0.00012 -2.98243 D38 1.19704 0.00000 0.00004 0.00008 0.00012 1.19716 D39 -0.09322 0.00000 0.00005 -0.00005 -0.00000 -0.09322 D40 -3.10678 0.00000 0.00004 -0.00009 -0.00004 -3.10682 D41 1.89846 -0.00000 0.00014 -0.00016 -0.00002 1.89844 D42 -1.11510 -0.00000 0.00012 -0.00019 -0.00007 -1.11516 D43 -2.25982 -0.00000 0.00016 -0.00015 0.00001 -2.25981 D44 1.00981 -0.00000 0.00015 -0.00018 -0.00003 1.00977 D45 0.21499 -0.00000 -0.00044 0.00008 -0.00036 0.21463 D46 -2.94603 -0.00000 -0.00037 0.00003 -0.00034 -2.94637 D47 -1.81499 0.00000 -0.00045 0.00007 -0.00038 -1.81537 D48 1.30718 0.00000 -0.00038 0.00002 -0.00036 1.30682 D49 2.37109 -0.00000 -0.00049 0.00006 -0.00043 2.37065 D50 -0.78993 -0.00000 -0.00042 0.00001 -0.00042 -0.79035 D51 -3.03400 -0.00000 -0.00006 0.00002 -0.00005 -3.03405 D52 0.03723 0.00000 -0.00005 0.00001 -0.00004 0.03718 D53 -0.01753 0.00000 -0.00005 0.00005 -0.00000 -0.01753 D54 3.05370 0.00000 -0.00004 0.00004 0.00000 3.05370 D55 -0.00917 -0.00000 0.00007 0.00002 0.00010 -0.00907 D56 3.06701 -0.00000 0.00012 -0.00004 0.00008 3.06709 D57 -3.02402 -0.00000 0.00006 -0.00000 0.00006 -3.02397 D58 0.05216 -0.00000 0.00010 -0.00007 0.00004 0.05220 D59 -3.13556 -0.00000 -0.00000 -0.00004 -0.00005 -3.13560 D60 -0.04220 -0.00000 -0.00004 0.00000 -0.00004 -0.04224 D61 0.07446 -0.00000 -0.00002 -0.00004 -0.00005 0.07441 D62 -3.11537 -0.00000 -0.00005 0.00001 -0.00004 -3.11541 D63 -3.12457 0.00000 0.00004 0.00002 0.00005 -3.12452 D64 0.06640 0.00000 0.00011 -0.00001 0.00011 0.06651 D65 0.06571 -0.00000 0.00007 -0.00003 0.00004 0.06576 D66 -3.02650 -0.00000 0.00015 -0.00006 0.00010 -3.02640 D67 -0.03045 0.00000 -0.00002 0.00001 -0.00001 -0.03047 D68 3.05937 0.00000 -0.00010 0.00004 -0.00007 3.05931 D69 3.04638 0.00000 -0.00002 -0.00003 -0.00005 3.04633 D70 -0.02804 0.00000 -0.00007 0.00004 -0.00003 -0.02806 D71 0.03907 0.00000 0.00002 0.00004 0.00005 0.03913 D72 3.12124 -0.00000 0.00009 -0.00009 0.00000 3.12125 D73 -3.08347 0.00000 -0.00005 0.00009 0.00004 -3.08343 D74 -0.00130 -0.00000 0.00002 -0.00004 -0.00001 -0.00131 D75 0.00511 -0.00000 -0.00006 0.00002 -0.00004 0.00507 D76 3.13969 -0.00000 -0.00006 -0.00001 -0.00007 3.13962 D77 -3.12700 0.00000 0.00010 0.00002 0.00012 -3.12688 D78 0.00757 0.00000 0.00009 -0.00000 0.00009 0.00767 D79 -3.11153 0.00000 0.00069 0.00019 0.00087 -3.11066 D80 0.02849 0.00000 0.00067 0.00019 0.00086 0.02935 D81 0.03741 0.00000 0.00069 0.00021 0.00090 0.03831 D82 -3.10575 0.00000 0.00067 0.00022 0.00089 -3.10486 D83 3.14140 0.00000 0.00001 0.00001 0.00001 3.14141 D84 0.00334 0.00000 0.00007 0.00003 0.00010 0.00344 D85 0.00137 0.00000 0.00003 0.00000 0.00003 0.00140 D86 -3.13669 0.00000 0.00009 0.00002 0.00011 -3.13658 D87 -3.14130 -0.00000 -0.00001 -0.00001 -0.00002 -3.14132 D88 0.00023 -0.00000 0.00000 -0.00001 -0.00001 0.00022 D89 -0.00124 -0.00000 -0.00003 0.00000 -0.00003 -0.00126 D90 3.14030 -0.00000 -0.00002 -0.00001 -0.00002 3.14028 D91 -0.00060 -0.00000 -0.00001 -0.00000 -0.00001 -0.00061 D92 -3.14080 0.00000 0.00001 0.00001 0.00002 -3.14078 D93 3.13751 -0.00000 -0.00007 -0.00002 -0.00009 3.13742 D94 -0.00269 -0.00000 -0.00005 -0.00001 -0.00006 -0.00275 D95 -0.00031 -0.00000 -0.00001 -0.00000 -0.00001 -0.00032 D96 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D97 3.13990 -0.00000 -0.00003 -0.00001 -0.00004 3.13986 D98 -0.00071 -0.00000 -0.00002 -0.00001 -0.00003 -0.00074 D99 0.00044 0.00000 0.00001 0.00000 0.00001 0.00045 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 3.14105 0.00000 -0.00000 0.00000 0.00000 3.14105 D102 -0.00044 -0.00000 -0.00001 0.00000 -0.00001 -0.00044 D103 0.00034 0.00000 0.00001 -0.00000 0.00001 0.00035 D104 -3.14119 0.00000 -0.00000 0.00001 0.00000 -3.14119 D105 -3.14136 0.00000 0.00002 -0.00000 0.00002 -3.14134 D106 0.00029 0.00000 0.00001 0.00001 0.00001 0.00030 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002195 0.000006 NO RMS Displacement 0.000464 0.000004 NO Predicted change in Energy=-1.347955D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.207836 5.350503 7.783016 2 9 0 0.041535 7.358760 1.085509 3 9 0 2.843146 10.170939 4.826090 4 8 0 2.579737 5.935157 5.058146 5 1 0 1.628305 5.765301 5.066597 6 7 0 4.917844 6.183978 1.623988 7 7 0 4.778644 8.223881 2.625969 8 7 0 4.642765 7.223631 3.539904 9 7 0 1.786936 7.728691 8.793361 10 7 0 0.043296 9.114351 16.068760 11 6 0 4.944401 7.539292 1.504094 12 6 0 4.715147 6.024555 2.918603 13 6 0 4.293986 7.527448 4.904937 14 6 0 2.778226 7.336719 5.163070 15 6 0 1.980981 8.100211 4.056726 16 6 0 1.298789 7.382158 3.072933 17 6 0 0.701286 8.065397 2.021825 18 6 0 0.721334 9.461206 1.947036 19 6 0 1.426225 10.130764 2.916216 20 6 0 2.059776 9.487974 3.941517 21 6 0 2.390258 7.853381 6.489776 22 6 0 2.108286 7.132546 7.634927 23 6 0 1.826957 5.505139 9.429828 24 6 0 1.639438 6.841549 9.794647 25 6 0 1.298513 7.308454 11.141611 26 6 0 1.172435 6.418389 12.218206 27 6 0 0.849938 6.877190 13.484057 28 6 0 0.646140 8.248855 13.699192 29 6 0 0.771157 9.147564 12.628359 30 6 0 1.093805 8.678084 11.366815 31 6 0 0.314828 8.725247 15.000911 32 1 0 5.099592 8.043186 0.560281 33 1 0 4.617433 5.090052 3.451922 34 1 0 1.277180 6.299180 3.072464 35 1 0 0.149699 9.958737 1.166306 36 1 0 2.329828 8.930593 6.602725 37 1 0 1.747766 4.627271 10.056497 38 1 0 1.330219 5.354233 12.071992 39 1 0 0.754635 6.183827 14.312695 40 1 0 0.613726 10.207602 12.796818 41 1 0 1.193131 9.364316 10.532842 42 1 0 4.582955 8.559092 5.099090 43 1 0 4.836885 6.860588 5.580741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.320011 0.000000 3 F 5.690662 5.454294 0.000000 4 O 2.811592 4.924526 4.250303 0.000000 5 H 2.808354 4.572309 4.576388 0.966512 0.000000 6 N 6.780299 5.044646 5.518486 4.161982 4.779949 7 N 6.438982 5.055853 3.518198 3.998616 4.682512 8 N 5.238463 5.216668 3.685041 2.867283 3.680284 9 N 2.617963 7.911652 4.776964 4.218664 4.215309 10 N 9.354428 15.085752 11.634138 11.737735 11.609306 11 C 7.190581 4.924012 4.730380 4.560282 5.180248 12 C 5.513934 5.194515 4.933091 3.024171 3.769574 13 C 4.168267 5.718376 3.016487 2.344678 3.199555 14 C 3.336843 4.910852 2.854920 1.419431 1.949611 15 C 4.636550 3.624821 2.371321 2.459432 2.568272 16 C 5.209498 2.351827 3.638117 2.770507 2.587953 17 C 6.544591 1.345843 4.109109 4.157613 3.926887 18 C 7.291518 2.371631 3.646198 5.056252 4.920769 19 C 6.866408 3.599008 2.378424 4.849904 4.870549 20 C 5.647805 4.094341 1.364764 3.760282 3.912833 21 C 2.823145 5.913311 2.888603 2.401052 2.639335 22 C 1.790954 6.871499 4.202548 2.880244 2.948908 23 C 1.697341 8.732198 6.633003 4.456815 4.375492 24 C 2.567674 8.869604 6.100844 4.913262 4.849009 25 C 3.992567 10.134481 7.103908 6.366791 6.276613 26 C 4.677963 11.229433 8.456730 7.313034 7.195822 27 C 6.056114 12.434203 9.475338 8.653069 8.526182 28 C 6.770560 12.659495 9.340941 9.152032 9.036282 29 C 6.321318 11.703399 8.137311 8.420134 8.327944 30 C 5.015723 10.418884 6.933246 7.037823 6.961519 31 C 8.189651 13.985006 10.583449 10.572275 10.448785 32 H 8.232903 5.131105 5.274088 5.569941 6.127436 33 H 4.963101 5.629013 5.554443 2.728802 3.463816 34 H 4.894427 2.568563 4.529676 2.402519 2.094011 35 H 8.321815 2.603480 4.549034 6.102515 5.914680 36 H 3.771606 6.176294 2.226743 3.379469 3.587603 37 H 2.429700 9.531572 7.699952 5.233188 5.119422 38 H 4.377847 11.241959 8.831347 7.147924 7.023774 39 H 6.741137 13.298399 10.500220 9.436076 9.296709 40 H 7.160363 12.066402 8.276724 9.055718 8.973279 41 H 4.970096 9.726280 5.995015 6.607125 6.559124 42 H 4.810373 6.178521 2.387365 3.301453 4.066483 43 H 3.747302 6.591711 3.937374 2.494843 3.429138 6 7 8 9 10 6 N 0.000000 7 N 2.276960 0.000000 8 N 2.197107 1.361705 0.000000 9 N 7.974248 6.872572 6.000805 0.000000 10 N 15.524166 14.280234 13.479695 7.608664 0.000000 11 C 1.360866 1.324666 2.082102 7.945997 15.447690 12 C 1.320049 2.219617 1.352419 6.781687 14.293343 13 C 3.599825 2.431791 1.441273 4.630943 12.050625 14 C 4.293236 3.350464 2.474664 3.783558 11.383053 15 C 4.267941 3.144722 2.849665 4.755143 12.209507 16 C 4.078313 3.608000 3.380143 5.751666 13.170735 17 C 4.634369 4.124919 4.306785 6.866272 14.101405 18 C 5.334349 4.295776 4.787650 7.142078 14.142246 19 C 5.425715 3.867708 4.380245 6.359316 13.264049 20 C 4.945288 3.274269 3.458377 5.168163 12.299423 21 C 5.731622 4.557484 3.764588 2.384543 9.942596 22 C 6.702595 5.780267 4.816752 1.341873 8.906249 23 C 8.422917 7.899146 6.750792 2.313196 7.764231 24 C 8.828364 7.947037 6.948940 1.345864 6.861326 25 C 10.244469 9.244754 8.305249 2.435043 5.395705 26 C 11.239239 10.405554 9.381073 3.718073 4.834246 27 C 12.557453 11.625247 10.648555 4.858564 3.512300 28 C 12.973887 11.819243 10.965183 5.063514 2.593714 29 C 12.127409 10.814849 10.064337 4.213339 3.516709 30 C 10.759485 9.496670 8.716140 2.829213 4.837580 31 C 14.373165 13.164962 12.342633 6.457082 1.168517 32 H 2.149688 2.098267 3.123862 8.880101 16.347062 33 H 2.151341 3.244853 2.135543 6.595839 14.010793 34 H 3.919922 4.020457 3.521402 5.918784 13.354825 35 H 6.098646 5.154364 5.770824 8.113298 14.926736 36 H 6.247362 4.723423 4.200508 2.556987 9.740011 37 H 9.142206 8.794007 7.588682 3.349007 7.693271 38 H 11.077921 10.457240 9.341528 4.073827 5.636383 39 H 13.354236 12.527332 11.500078 5.823685 3.489661 40 H 12.631196 11.168163 10.527473 4.852741 3.496598 41 H 10.166401 8.756434 8.086018 2.460420 5.659593 42 H 4.222517 2.503396 2.053800 4.706902 11.884884 43 H 4.015003 3.254633 2.081946 4.514058 11.749744 11 12 13 14 15 11 C 0.000000 12 C 2.085143 0.000000 13 C 3.462501 2.526180 0.000000 14 C 4.256930 3.242078 1.549367 0.000000 15 C 3.951255 3.616536 2.529330 1.562855 0.000000 16 C 3.971956 3.679457 3.514051 2.561146 1.396006 17 C 4.306839 4.591333 4.637803 3.835632 2.404091 18 C 4.660928 5.357710 5.025181 4.368882 2.808881 19 C 4.592100 5.260986 4.353886 3.831834 2.394090 20 C 4.249641 4.482479 3.124665 2.576093 1.394764 21 C 5.610644 4.637132 2.498425 1.475672 2.479549 22 C 6.767282 5.501552 3.519386 2.569160 3.708922 23 C 8.756340 7.141952 5.536299 4.739707 5.968948 24 C 8.952256 7.576770 5.605920 4.795157 5.884268 25 C 10.306673 8.996646 6.922204 6.159001 7.161580 26 C 11.413866 9.959344 8.028574 7.293616 8.372098 27 C 12.677638 11.282537 9.267448 8.553846 9.573380 28 C 12.949863 11.735648 9.548096 8.845517 9.735556 29 C 11.989653 10.935612 8.642126 7.939649 8.719720 30 C 10.648813 9.567007 7.302122 6.566810 7.386368 31 C 14.317944 13.139205 10.917743 10.236184 11.087918 32 H 1.081099 3.127995 4.448710 5.203220 4.685521 33 H 3.146382 1.080405 2.856006 3.370196 4.046940 34 H 4.176861 3.452349 3.737341 2.774934 2.169751 35 H 5.381169 6.276277 6.087992 5.455113 3.893872 36 H 5.896418 5.263796 2.951138 2.194106 2.700618 37 H 9.583420 7.855398 6.436834 5.687581 6.936350 38 H 11.380566 9.782209 8.054406 7.332134 8.497551 39 H 13.544434 12.063845 10.140919 9.441384 10.505301 40 H 12.385485 11.484714 9.110945 8.438077 9.093937 41 H 9.945905 9.029686 6.683015 5.954672 6.645205 42 H 3.754282 3.346024 1.088801 2.180673 2.840310 43 H 4.134156 2.792982 1.093688 2.153886 3.466334 16 17 18 19 20 16 C 0.000000 17 C 1.388760 0.000000 18 C 2.433832 1.397955 0.000000 19 C 2.756018 2.364574 1.372767 0.000000 20 C 2.401665 2.748533 2.402103 1.365947 0.000000 21 C 3.617758 4.781230 5.099696 4.345822 3.045445 22 C 4.639976 5.861465 6.300666 5.632118 4.380830 23 C 6.649231 7.918368 8.536102 7.999008 6.785185 24 C 6.752017 7.924310 8.324092 7.627398 6.437342 25 C 8.069014 9.170612 9.460850 8.697061 7.561162 26 C 9.196784 10.339284 10.721901 10.018640 8.872052 27 C 10.433022 11.524612 11.823558 11.072358 9.966943 28 C 10.681503 11.678938 11.814763 10.973727 9.937103 29 C 9.731455 10.661826 10.686043 9.783738 8.788495 30 C 8.397019 9.373276 9.459612 8.580991 7.531539 31 C 12.043618 13.001593 13.080923 12.216814 11.222157 32 H 4.603963 4.634836 4.806559 4.837565 4.770812 33 H 4.051022 5.121920 6.045764 5.989956 5.111069 34 H 1.083194 2.134249 3.402053 3.837664 3.396485 35 H 3.405054 2.149627 1.088045 2.172854 3.401736 36 H 3.990002 4.938153 4.954215 3.980862 2.732331 37 H 7.520714 8.801805 9.496517 9.020833 7.817721 38 H 9.224778 10.428414 10.943158 10.327280 9.150120 39 H 11.316552 12.434172 12.792648 12.079283 10.962761 40 H 10.149206 10.986227 10.875957 9.914250 9.001404 41 H 7.719478 8.623601 8.599304 7.658640 6.649205 42 H 4.034381 4.978017 5.065706 4.147293 2.927324 43 H 4.367981 5.587542 6.074931 5.424606 4.159633 21 22 23 24 25 21 C 0.000000 22 C 1.382202 0.000000 23 C 3.804662 2.439113 0.000000 24 C 3.536906 2.229100 1.397945 0.000000 25 C 4.809201 3.603263 2.541928 1.465791 0.000000 26 C 6.029694 4.732049 3.006240 2.504156 1.402558 27 C 7.228105 5.988403 4.390201 3.773106 2.423687 28 C 7.427923 6.337139 5.210546 4.267626 2.801994 29 C 6.479090 5.548205 4.961107 3.755202 2.422984 30 C 5.113359 4.164715 3.789065 2.478364 1.403035 31 C 8.803805 7.746671 6.610038 5.692812 4.227191 32 H 6.521919 7.734843 9.788804 9.934289 11.267323 33 H 4.671708 5.288207 6.610174 7.222627 8.664170 34 H 3.915674 4.711826 6.430305 6.753750 8.132049 35 H 6.147516 7.325740 9.535907 9.294323 10.385108 36 H 1.084801 2.085064 4.469801 3.876739 4.929141 37 H 4.852018 3.502910 1.081497 2.232337 2.927122 38 H 6.207299 4.843071 2.692686 2.737523 2.164624 39 H 8.164603 6.879319 5.045086 4.650617 3.408279 40 H 6.962557 6.191510 5.909460 4.625520 3.407889 41 H 4.479109 3.770439 4.063449 2.666172 2.146688 42 H 2.690716 3.819619 5.973060 5.801939 6.990258 43 H 2.792484 3.426207 5.070738 5.289710 6.606356 26 27 28 29 30 26 C 0.000000 27 C 1.384515 0.000000 28 C 2.412657 1.403311 0.000000 29 C 2.788844 2.427555 1.403564 0.000000 30 C 2.416044 2.790233 2.413426 1.384199 0.000000 31 C 3.714907 2.450001 1.425198 2.452670 3.716945 32 H 12.408454 13.654416 13.874672 12.868314 11.542556 33 H 9.512109 10.864235 11.434848 10.745429 9.377391 34 H 9.147118 10.436373 10.822514 9.984212 8.630705 35 H 11.650088 12.716652 12.658728 11.507514 10.323846 36 H 6.259741 7.332071 7.325259 6.227744 4.928293 37 H 2.865675 4.197189 5.253445 5.291624 4.307399 38 H 1.085680 2.131665 3.390366 3.874462 3.406046 39 H 2.148595 1.084656 2.156965 3.408958 3.874863 40 H 3.873640 3.408774 2.156854 1.084824 2.148211 41 H 3.394019 3.874692 3.401357 2.148543 1.084570 42 H 8.179002 9.331231 9.463431 8.459669 7.174448 43 H 7.594714 8.852029 9.241152 8.451587 7.126893 31 32 33 34 35 31 C 0.000000 32 H 15.227967 0.000000 33 H 12.849366 4.161138 0.000000 34 H 12.210642 4.895247 3.572572 0.000000 35 H 13.890467 5.342101 6.992051 4.277500 0.000000 36 H 8.638977 6.705983 5.469044 4.527156 5.946822 37 H 6.579814 10.633970 7.215924 7.196766 10.488748 38 H 4.579664 12.407987 9.229365 9.049157 11.896599 39 H 2.669436 14.541828 11.579030 11.252962 13.690999 40 H 2.672966 13.211378 11.381830 10.501381 11.642425 41 H 4.598203 10.791561 8.951793 8.065938 9.443203 42 H 10.783811 4.597158 3.840389 4.488046 6.089299 43 H 10.614404 5.164549 2.777557 4.390686 7.145311 36 37 38 39 40 36 H 0.000000 37 H 5.548505 0.000000 38 H 6.610783 2.182898 0.000000 39 H 8.334842 4.639440 2.457697 0.000000 40 H 6.553056 6.319454 4.959227 4.302151 0.000000 41 H 4.114124 4.793132 4.297504 4.959343 2.484438 42 H 2.734138 6.933498 8.335033 10.256142 8.816313 43 H 3.408035 5.879009 7.530084 9.662805 9.006073 41 42 43 41 H 0.000000 42 H 6.454839 0.000000 43 H 6.638441 1.783643 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3460263 0.0570032 0.0542735 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2810.0471882145 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-28350.chk" B after Tr= -0.000704 0.000302 -0.000108 Rot= 1.000000 -0.000004 0.000002 0.000024 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36792012. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3305 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3388. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1928 1801. Error on total polarization charges = 0.00474 SCF Done: E(RM06L) = -1754.60264448 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006316 0.000004939 -0.000002890 2 9 -0.000002001 -0.000006678 -0.000004559 3 9 -0.000008830 -0.000008235 -0.000009255 4 8 0.000017123 0.000012194 0.000003873 5 1 -0.000012441 -0.000004299 0.000006113 6 7 -0.000004436 -0.000001317 -0.000003689 7 7 -0.000005656 0.000000989 0.000003302 8 7 0.000010022 0.000005027 -0.000006265 9 7 0.000001773 0.000000989 0.000000672 10 7 -0.000003970 0.000000820 -0.000003395 11 6 0.000007755 -0.000005453 0.000011071 12 6 0.000003886 0.000005292 0.000000932 13 6 -0.000002591 0.000003484 -0.000001137 14 6 -0.000007716 -0.000019864 0.000010592 15 6 -0.000005501 0.000010672 -0.000012149 16 6 -0.000000154 -0.000003461 -0.000002707 17 6 0.000008021 0.000003433 0.000008005 18 6 0.000000291 -0.000005022 0.000001797 19 6 -0.000006582 -0.000006949 -0.000009035 20 6 0.000014060 0.000002483 0.000019018 21 6 0.000004356 -0.000006274 -0.000005876 22 6 -0.000002202 -0.000001497 0.000001058 23 6 -0.000005343 0.000002640 -0.000005183 24 6 0.000003894 0.000000806 0.000001371 25 6 -0.000001424 0.000003834 0.000000169 26 6 -0.000000003 0.000005762 0.000002424 27 6 -0.000001092 0.000005575 -0.000004791 28 6 -0.000001532 -0.000000195 -0.000006085 29 6 -0.000002891 -0.000002983 0.000001850 30 6 -0.000003851 -0.000004537 -0.000000919 31 6 -0.000002343 0.000004903 0.000004740 32 1 0.000001813 0.000000286 -0.000002587 33 1 0.000002769 -0.000003168 0.000003749 34 1 0.000001828 -0.000003769 -0.000000962 35 1 -0.000000500 -0.000000683 -0.000003978 36 1 -0.000001711 0.000003778 -0.000000242 37 1 -0.000000175 -0.000002566 0.000003247 38 1 0.000002344 -0.000003057 -0.000000570 39 1 -0.000001250 -0.000000794 0.000003552 40 1 -0.000004205 0.000005067 -0.000000730 41 1 -0.000001665 0.000003260 -0.000003154 42 1 0.000000700 0.000006710 0.000000583 43 1 0.000003115 -0.000002140 0.000002039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019864 RMS 0.000005632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014648 RMS 0.000003336 Search for a local minimum. Step number 12 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 DE= -1.29D-08 DEPred=-1.35D-08 R= 9.55D-01 Trust test= 9.55D-01 RLast= 2.32D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 -1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00184 0.00602 0.01007 0.01113 0.01188 Eigenvalues --- 0.01394 0.01533 0.01568 0.01669 0.01752 Eigenvalues --- 0.01798 0.01823 0.01829 0.02000 0.02044 Eigenvalues --- 0.02047 0.02113 0.02122 0.02126 0.02138 Eigenvalues --- 0.02169 0.02173 0.02188 0.02193 0.02207 Eigenvalues --- 0.02213 0.02235 0.02269 0.02295 0.02331 Eigenvalues --- 0.02434 0.02450 0.02471 0.02526 0.03372 Eigenvalues --- 0.05011 0.05421 0.05513 0.07026 0.07326 Eigenvalues --- 0.08247 0.08342 0.09346 0.12717 0.14861 Eigenvalues --- 0.15704 0.15904 0.15996 0.16000 0.16001 Eigenvalues --- 0.16002 0.16007 0.16014 0.16035 0.16057 Eigenvalues --- 0.17105 0.17630 0.21074 0.22047 0.22367 Eigenvalues --- 0.22951 0.23464 0.23585 0.23652 0.23780 Eigenvalues --- 0.23917 0.24207 0.24834 0.24922 0.24975 Eigenvalues --- 0.25000 0.25075 0.25290 0.26023 0.26117 Eigenvalues --- 0.26423 0.27729 0.31251 0.33252 0.34193 Eigenvalues --- 0.34350 0.34613 0.34847 0.35009 0.35059 Eigenvalues --- 0.35140 0.35192 0.35358 0.35440 0.35613 Eigenvalues --- 0.35874 0.36268 0.36829 0.37351 0.37822 Eigenvalues --- 0.40177 0.41272 0.41431 0.41815 0.42277 Eigenvalues --- 0.43890 0.44157 0.44323 0.45153 0.45203 Eigenvalues --- 0.45991 0.46463 0.46684 0.47291 0.48624 Eigenvalues --- 0.49182 0.50179 0.50943 0.51173 0.51549 Eigenvalues --- 0.53099 0.53706 0.54762 0.55636 0.57840 Eigenvalues --- 0.59293 0.66916 1.22492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-6.66061819D-09. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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 9 DidBck=F Rises=F RFO-DIIS coefs: 1.75099 -0.75099 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00039183 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38441 -0.00001 -0.00001 -0.00001 -0.00002 3.38439 R2 3.20751 -0.00000 -0.00002 0.00000 -0.00002 3.20749 R3 2.54328 0.00001 -0.00000 0.00001 0.00000 2.54328 R4 2.57903 -0.00001 -0.00001 -0.00002 -0.00003 2.57900 R5 1.82644 0.00001 -0.00001 0.00002 0.00000 1.82645 R6 2.68233 -0.00001 0.00001 -0.00001 -0.00000 2.68233 R7 2.57166 -0.00000 0.00001 -0.00000 0.00001 2.57167 R8 2.49453 -0.00000 0.00002 -0.00001 0.00001 2.49454 R9 2.57325 -0.00001 0.00001 -0.00001 -0.00000 2.57325 R10 2.50326 0.00000 -0.00000 0.00000 -0.00000 2.50326 R11 2.55570 -0.00000 -0.00002 0.00001 -0.00001 2.55569 R12 2.72361 0.00000 0.00000 -0.00000 0.00000 2.72361 R13 2.53577 -0.00000 0.00000 -0.00000 -0.00000 2.53577 R14 2.54331 -0.00000 0.00000 0.00000 0.00000 2.54332 R15 2.20818 -0.00000 0.00000 -0.00000 -0.00000 2.20818 R16 2.04298 0.00000 0.00000 -0.00000 0.00000 2.04298 R17 2.04167 0.00000 0.00001 0.00000 0.00001 2.04167 R18 2.92788 0.00000 -0.00003 0.00001 -0.00002 2.92786 R19 2.05754 0.00001 -0.00000 0.00001 0.00001 2.05754 R20 2.06677 0.00000 -0.00000 0.00001 0.00000 2.06677 R21 2.95337 0.00001 -0.00002 0.00003 0.00002 2.95338 R22 2.78862 -0.00001 -0.00000 -0.00003 -0.00003 2.78859 R23 2.63807 0.00000 -0.00000 0.00001 0.00000 2.63807 R24 2.63572 -0.00001 0.00001 -0.00001 -0.00000 2.63572 R25 2.62438 -0.00000 -0.00000 -0.00000 -0.00000 2.62437 R26 2.04694 0.00000 0.00001 -0.00000 0.00000 2.04694 R27 2.64175 -0.00000 0.00000 -0.00000 0.00000 2.64175 R28 2.59415 -0.00000 0.00001 -0.00001 -0.00000 2.59415 R29 2.05611 0.00000 0.00000 0.00000 0.00000 2.05611 R30 2.58126 0.00000 0.00000 0.00001 0.00001 2.58127 R31 2.61198 -0.00001 0.00000 -0.00001 -0.00001 2.61197 R32 2.04998 0.00000 0.00001 0.00000 0.00001 2.04999 R33 2.64173 0.00000 0.00000 0.00000 0.00000 2.64174 R34 2.04373 0.00000 0.00000 0.00000 0.00001 2.04374 R35 2.76994 -0.00000 -0.00001 0.00000 -0.00001 2.76994 R36 2.65045 -0.00000 -0.00000 0.00000 -0.00000 2.65045 R37 2.65135 -0.00000 -0.00000 -0.00000 -0.00000 2.65135 R38 2.61635 -0.00000 0.00001 -0.00000 0.00000 2.61636 R39 2.05164 0.00000 0.00000 0.00000 0.00001 2.05164 R40 2.65187 -0.00000 -0.00000 -0.00000 -0.00000 2.65187 R41 2.04970 0.00000 -0.00000 0.00000 0.00000 2.04970 R42 2.65235 -0.00000 0.00000 -0.00000 -0.00000 2.65235 R43 2.69323 0.00000 0.00000 0.00000 0.00001 2.69324 R44 2.61576 0.00000 0.00000 -0.00000 0.00000 2.61576 R45 2.05002 0.00000 -0.00000 0.00000 0.00000 2.05002 R46 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 A1 1.54790 -0.00000 0.00000 -0.00001 -0.00000 1.54789 A2 1.88656 0.00000 -0.00000 0.00001 0.00000 1.88656 A3 1.78204 -0.00000 0.00002 -0.00002 -0.00001 1.78203 A4 1.77347 -0.00000 0.00001 -0.00003 -0.00001 1.77346 A5 1.91516 0.00000 0.00000 0.00001 0.00001 1.91517 A6 2.10014 0.00000 0.00001 -0.00000 0.00001 2.10015 A7 2.25874 -0.00001 -0.00001 -0.00001 -0.00002 2.25871 A8 1.95592 -0.00000 -0.00000 -0.00001 -0.00001 1.95591 A9 2.02377 0.00000 -0.00002 0.00003 0.00001 2.02377 A10 2.14588 -0.00000 0.00001 -0.00002 -0.00001 2.14587 A11 2.11349 -0.00000 0.00001 -0.00001 0.00000 2.11350 A12 1.93017 0.00000 -0.00001 0.00001 0.00000 1.93017 A13 2.21738 -0.00000 0.00002 -0.00001 0.00001 2.21739 A14 2.13563 -0.00000 -0.00001 0.00000 -0.00001 2.13562 A15 1.94829 0.00000 -0.00000 0.00000 0.00000 1.94829 A16 1.88010 -0.00000 0.00002 -0.00000 0.00002 1.88011 A17 1.91407 -0.00000 -0.00002 -0.00000 -0.00002 1.91405 A18 1.92471 -0.00000 0.00002 -0.00000 0.00002 1.92473 A19 1.88349 -0.00000 -0.00001 -0.00000 -0.00001 1.88348 A20 1.91325 0.00000 -0.00001 0.00001 -0.00000 1.91325 A21 1.81939 0.00000 -0.00002 0.00003 0.00002 1.81941 A22 1.93768 0.00001 -0.00004 0.00008 0.00003 1.93772 A23 1.95563 -0.00001 0.00003 -0.00006 -0.00002 1.95561 A24 1.89756 -0.00000 0.00004 -0.00004 0.00001 1.89756 A25 1.94324 -0.00000 0.00002 -0.00002 -0.00001 1.94323 A26 1.90846 0.00000 -0.00003 0.00001 -0.00002 1.90843 A27 2.09079 0.00001 -0.00001 0.00003 0.00002 2.09081 A28 2.11265 -0.00001 0.00002 -0.00005 -0.00003 2.11263 A29 2.07279 0.00000 -0.00001 0.00001 0.00000 2.07279 A30 2.08354 -0.00000 0.00000 -0.00001 -0.00000 2.08354 A31 2.12270 0.00000 0.00002 0.00001 0.00003 2.12273 A32 2.07484 0.00000 -0.00002 -0.00000 -0.00003 2.07481 A33 2.07049 -0.00000 -0.00001 0.00000 -0.00001 2.07048 A34 2.08755 -0.00000 0.00001 -0.00000 0.00001 2.08755 A35 2.12415 0.00000 -0.00000 0.00000 0.00000 2.12415 A36 2.04495 -0.00000 0.00001 -0.00001 0.00000 2.04495 A37 2.07993 0.00000 -0.00001 0.00001 0.00000 2.07993 A38 2.15716 -0.00000 -0.00000 -0.00000 -0.00000 2.15716 A39 2.13954 0.00000 -0.00002 0.00002 -0.00000 2.13954 A40 2.06781 0.00000 -0.00001 -0.00000 -0.00001 2.06780 A41 2.11443 0.00000 -0.00001 0.00002 0.00001 2.11444 A42 2.09904 -0.00000 0.00001 -0.00002 -0.00000 2.09904 A43 2.23433 -0.00001 0.00006 -0.00007 -0.00001 2.23432 A44 2.04421 0.00001 -0.00003 0.00003 0.00001 2.04421 A45 2.00450 0.00001 -0.00003 0.00003 0.00000 2.00451 A46 1.96490 0.00000 -0.00000 0.00002 0.00001 1.96491 A47 2.18473 -0.00001 0.00002 -0.00004 -0.00003 2.18470 A48 2.13223 0.00001 -0.00002 0.00003 0.00001 2.13225 A49 1.95023 0.00000 0.00000 0.00000 0.00000 1.95023 A50 2.09980 -0.00000 0.00001 0.00000 0.00001 2.09981 A51 2.23311 -0.00000 -0.00001 -0.00000 -0.00001 2.23310 A52 2.00567 0.00000 -0.00000 0.00000 -0.00000 2.00566 A53 2.09346 -0.00000 0.00001 -0.00000 0.00001 2.09346 A54 2.18404 0.00000 -0.00000 -0.00000 -0.00000 2.18404 A55 2.12249 -0.00000 -0.00001 -0.00000 -0.00002 2.12248 A56 2.08563 0.00000 0.00000 0.00000 0.00001 2.08563 A57 2.07507 0.00000 0.00001 -0.00000 0.00001 2.07507 A58 2.10883 -0.00000 -0.00001 0.00000 -0.00001 2.10882 A59 2.10085 -0.00000 -0.00000 -0.00000 -0.00000 2.10085 A60 2.07350 0.00000 0.00001 0.00000 0.00001 2.07351 A61 2.09197 0.00000 -0.00000 0.00000 -0.00000 2.09197 A62 2.10264 -0.00000 -0.00000 0.00000 -0.00000 2.10263 A63 2.08857 -0.00000 0.00000 -0.00000 0.00000 2.08858 A64 2.08974 0.00000 0.00001 -0.00000 0.00001 2.08975 A65 2.09498 0.00000 -0.00000 0.00000 -0.00000 2.09498 A66 2.09846 -0.00000 -0.00000 0.00000 -0.00000 2.09845 A67 2.09315 -0.00000 -0.00001 0.00000 -0.00001 2.09315 A68 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A69 2.10224 0.00000 0.00000 -0.00000 0.00000 2.10224 A70 2.10760 -0.00000 -0.00000 -0.00000 -0.00000 2.10760 A71 2.07244 0.00000 0.00001 0.00000 0.00001 2.07245 A72 2.10314 -0.00000 -0.00001 -0.00000 -0.00001 2.10313 A73 3.14023 -0.00000 -0.00002 0.00001 -0.00001 3.14022 A74 3.14165 -0.00000 0.00003 -0.00011 -0.00008 3.14157 D1 -0.01344 0.00000 -0.00003 0.00009 0.00006 -0.01338 D2 3.07363 0.00000 -0.00006 0.00013 0.00006 3.07370 D3 0.00459 -0.00000 0.00003 -0.00011 -0.00008 0.00451 D4 3.13738 -0.00000 -0.00008 -0.00004 -0.00012 3.13726 D5 -2.98268 -0.00000 0.00043 -0.00023 0.00020 -2.98248 D6 -0.94252 -0.00000 0.00045 -0.00022 0.00023 -0.94229 D7 1.19700 -0.00000 0.00040 -0.00019 0.00021 1.19720 D8 0.00424 -0.00000 0.00008 -0.00022 -0.00014 0.00410 D9 3.13596 -0.00000 -0.00001 0.00000 -0.00000 3.13596 D10 -0.01365 0.00000 -0.00005 0.00013 0.00008 -0.01357 D11 3.13109 0.00000 -0.00003 0.00006 0.00004 3.13112 D12 -0.01474 -0.00000 0.00004 -0.00011 -0.00007 -0.01481 D13 -3.02459 0.00000 0.00002 -0.00005 -0.00003 -3.02461 D14 0.00652 0.00000 -0.00007 0.00021 0.00013 0.00666 D15 -3.12540 -0.00000 0.00001 -0.00001 0.00000 -3.12539 D16 0.01892 -0.00000 0.00001 -0.00001 -0.00001 0.01891 D17 -3.12564 0.00000 -0.00001 0.00005 0.00004 -3.12561 D18 3.01321 -0.00000 0.00003 -0.00008 -0.00005 3.01316 D19 -0.13135 -0.00000 0.00001 -0.00002 -0.00001 -0.13136 D20 1.71303 -0.00000 -0.00006 -0.00003 -0.00010 1.71293 D21 -0.40240 -0.00000 -0.00010 -0.00003 -0.00013 -0.40252 D22 -2.48366 -0.00000 -0.00009 -0.00003 -0.00012 -2.48378 D23 -1.26781 0.00000 -0.00009 0.00004 -0.00005 -1.26786 D24 2.89995 0.00000 -0.00012 0.00004 -0.00008 2.89987 D25 0.81868 0.00000 -0.00011 0.00004 -0.00007 0.81861 D26 0.01877 -0.00000 0.00002 -0.00004 -0.00003 0.01874 D27 -3.07019 -0.00000 0.00005 -0.00008 -0.00003 -3.07021 D28 -0.01560 -0.00000 0.00001 -0.00004 -0.00004 -0.01564 D29 3.13265 0.00000 0.00003 0.00001 0.00003 3.13268 D30 1.18985 0.00000 0.00002 -0.00003 -0.00001 1.18984 D31 -0.87796 -0.00000 0.00006 -0.00012 -0.00006 -0.87802 D32 -2.98155 -0.00000 0.00006 -0.00009 -0.00003 -2.98157 D33 -3.00404 0.00000 0.00005 -0.00003 0.00002 -3.00402 D34 1.21134 -0.00000 0.00009 -0.00012 -0.00003 1.21131 D35 -0.89225 -0.00000 0.00009 -0.00009 0.00000 -0.89224 D36 -0.91463 0.00000 0.00005 -0.00003 0.00002 -0.91460 D37 -2.98243 -0.00000 0.00009 -0.00011 -0.00002 -2.98246 D38 1.19716 -0.00000 0.00009 -0.00009 0.00001 1.19717 D39 -0.09322 -0.00000 -0.00000 -0.00004 -0.00004 -0.09326 D40 -3.10682 -0.00000 -0.00003 0.00003 -0.00001 -3.10683 D41 1.89844 0.00000 -0.00002 0.00002 0.00000 1.89844 D42 -1.11516 0.00000 -0.00005 0.00009 0.00004 -1.11513 D43 -2.25981 -0.00000 0.00001 -0.00002 -0.00002 -2.25983 D44 1.00977 -0.00000 -0.00002 0.00004 0.00002 1.00979 D45 0.21463 -0.00000 -0.00027 -0.00006 -0.00033 0.21430 D46 -2.94637 -0.00000 -0.00026 -0.00001 -0.00027 -2.94664 D47 -1.81537 -0.00000 -0.00028 -0.00005 -0.00034 -1.81570 D48 1.30682 -0.00000 -0.00027 -0.00001 -0.00028 1.30654 D49 2.37065 0.00000 -0.00033 0.00000 -0.00032 2.37033 D50 -0.79035 0.00000 -0.00031 0.00005 -0.00026 -0.79061 D51 -3.03405 0.00000 -0.00004 0.00003 -0.00000 -3.03405 D52 0.03718 0.00000 -0.00003 0.00002 -0.00001 0.03717 D53 -0.01753 -0.00000 -0.00000 -0.00003 -0.00004 -0.01757 D54 3.05370 -0.00000 0.00000 -0.00005 -0.00005 3.05365 D55 -0.00907 0.00000 0.00007 -0.00001 0.00007 -0.00901 D56 3.06709 -0.00000 0.00006 -0.00003 0.00003 3.06712 D57 -3.02397 0.00000 0.00004 0.00005 0.00010 -3.02387 D58 0.05220 -0.00000 0.00003 0.00003 0.00006 0.05226 D59 -3.13560 0.00000 -0.00003 0.00003 -0.00001 -3.13561 D60 -0.04224 0.00000 -0.00003 0.00001 -0.00002 -0.04225 D61 0.07441 0.00000 -0.00004 0.00004 -0.00000 0.07440 D62 -3.11541 0.00000 -0.00003 0.00002 -0.00001 -3.11542 D63 -3.12452 -0.00000 0.00004 0.00000 0.00004 -3.12448 D64 0.06651 -0.00000 0.00008 -0.00004 0.00004 0.06655 D65 0.06576 -0.00000 0.00003 0.00002 0.00005 0.06581 D66 -3.02640 -0.00000 0.00007 -0.00002 0.00005 -3.02636 D67 -0.03047 -0.00000 -0.00001 -0.00002 -0.00003 -0.03050 D68 3.05931 0.00000 -0.00005 0.00002 -0.00003 3.05928 D69 3.04633 -0.00000 -0.00004 -0.00003 -0.00006 3.04626 D70 -0.02806 0.00000 -0.00002 -0.00000 -0.00002 -0.02809 D71 0.03913 -0.00000 0.00004 -0.00001 0.00003 0.03916 D72 3.12125 -0.00000 0.00000 0.00003 0.00003 3.12128 D73 -3.08343 -0.00000 0.00003 -0.00006 -0.00003 -3.08346 D74 -0.00131 -0.00000 -0.00001 -0.00002 -0.00003 -0.00134 D75 0.00507 0.00000 -0.00003 0.00012 0.00009 0.00516 D76 3.13962 0.00000 -0.00005 0.00006 0.00001 3.13963 D77 -3.12688 0.00000 0.00009 0.00004 0.00013 -3.12675 D78 0.00767 -0.00000 0.00007 -0.00001 0.00005 0.00772 D79 -3.11066 0.00000 0.00066 0.00013 0.00078 -3.10987 D80 0.02935 0.00000 0.00065 0.00013 0.00077 0.03013 D81 0.03831 0.00000 0.00068 0.00018 0.00086 0.03917 D82 -3.10486 0.00000 0.00067 0.00018 0.00085 -3.10401 D83 3.14141 0.00000 0.00001 0.00001 0.00002 3.14143 D84 0.00344 0.00000 0.00007 0.00002 0.00009 0.00353 D85 0.00140 0.00000 0.00002 0.00000 0.00003 0.00142 D86 -3.13658 0.00000 0.00008 0.00002 0.00010 -3.13648 D87 -3.14132 -0.00000 -0.00001 -0.00001 -0.00002 -3.14133 D88 0.00022 -0.00000 -0.00001 -0.00001 -0.00002 0.00021 D89 -0.00126 -0.00000 -0.00002 -0.00001 -0.00003 -0.00129 D90 3.14028 -0.00000 -0.00002 -0.00001 -0.00002 3.14025 D91 -0.00061 -0.00000 -0.00001 -0.00000 -0.00001 -0.00062 D92 -3.14078 0.00000 0.00001 0.00000 0.00002 -3.14077 D93 3.13742 -0.00000 -0.00007 -0.00002 -0.00008 3.13734 D94 -0.00275 -0.00000 -0.00005 -0.00001 -0.00006 -0.00281 D95 -0.00032 0.00000 -0.00001 0.00000 -0.00001 -0.00033 D96 -3.14092 0.00000 -0.00000 0.00001 0.00001 -3.14092 D97 3.13986 -0.00000 -0.00003 -0.00001 -0.00003 3.13983 D98 -0.00074 -0.00000 -0.00002 -0.00000 -0.00002 -0.00076 D99 0.00045 -0.00000 0.00001 -0.00000 0.00001 0.00046 D100 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D101 3.14105 -0.00000 0.00000 -0.00001 -0.00001 3.14104 D102 -0.00044 -0.00000 -0.00000 -0.00000 -0.00001 -0.00045 D103 0.00035 0.00000 0.00001 0.00000 0.00001 0.00036 D104 -3.14119 0.00000 0.00000 0.00001 0.00001 -3.14118 D105 -3.14134 0.00000 0.00001 0.00000 0.00001 -3.14133 D106 0.00030 0.00000 0.00001 0.00000 0.00001 0.00031 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001987 0.000006 NO RMS Displacement 0.000392 0.000004 NO Predicted change in Energy=-8.149266D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.207409 5.350570 7.782859 2 9 0 0.041361 7.358915 1.085792 3 9 0 2.843547 10.170909 4.826050 4 8 0 2.579902 5.935189 5.058276 5 1 0 1.628460 5.765377 5.066635 6 7 0 4.917705 6.183720 1.623944 7 7 0 4.778557 8.223716 2.625763 8 7 0 4.642846 7.223538 3.539800 9 7 0 1.787160 7.728802 8.793375 10 7 0 0.043185 9.114216 16.068750 11 6 0 4.944288 7.539027 1.503945 12 6 0 4.715197 6.024411 2.918607 13 6 0 4.294182 7.527440 4.904845 14 6 0 2.778448 7.336749 5.163110 15 6 0 1.981112 8.100260 4.056833 16 6 0 1.298798 7.382246 3.073094 17 6 0 0.701216 8.065523 2.022058 18 6 0 0.721289 9.461334 1.947301 19 6 0 1.426330 10.130850 2.916397 20 6 0 2.059981 9.488017 3.941615 21 6 0 2.390616 7.853459 6.489821 22 6 0 2.108382 7.132643 7.634914 23 6 0 1.826406 5.505176 9.429635 24 6 0 1.639332 6.841618 9.794576 25 6 0 1.298443 7.308496 11.141554 26 6 0 1.172943 6.418458 12.218238 27 6 0 0.850452 6.877221 13.484105 28 6 0 0.646087 8.248812 13.699161 29 6 0 0.770542 9.147496 12.628242 30 6 0 1.093192 8.678055 11.366682 31 6 0 0.314786 8.725164 15.000900 32 1 0 5.099358 8.042839 0.560067 33 1 0 4.617561 5.089958 3.452034 34 1 0 1.277142 6.299266 3.072579 35 1 0 0.149559 9.958901 1.166661 36 1 0 2.330477 8.930686 6.602819 37 1 0 1.746789 4.627272 10.056204 38 1 0 1.331250 5.354368 12.072089 39 1 0 0.755613 6.183884 14.312821 40 1 0 0.612675 10.207480 12.796645 41 1 0 1.192094 9.364270 10.532642 42 1 0 4.583208 8.559083 5.098941 43 1 0 4.837119 6.860583 5.580622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.319557 0.000000 3 F 5.690611 5.454272 0.000000 4 O 2.811384 4.924614 4.250266 0.000000 5 H 2.808046 4.572237 4.576356 0.966514 0.000000 6 N 6.780271 5.044742 5.518449 4.161938 4.779777 7 N 6.439054 5.055731 3.518109 3.998570 4.682350 8 N 5.238599 5.216718 3.684957 2.867290 3.680215 9 N 2.617965 7.911477 4.776977 4.218584 4.215308 10 N 9.354405 15.085428 11.634300 11.737618 11.609237 11 C 7.190592 4.924021 4.730358 4.560251 5.180088 12 C 5.513983 5.194695 4.933037 3.024174 3.769492 13 C 4.168495 5.718396 3.016368 2.344687 3.199550 14 C 3.336777 4.910871 2.854874 1.419430 1.949614 15 C 4.636300 3.624818 2.371302 2.459466 2.568218 16 C 5.209143 2.351821 3.638097 2.770587 2.587885 17 C 6.544190 1.345844 4.109088 4.157693 3.926818 18 C 7.291136 2.371637 3.646186 5.056314 4.920701 19 C 6.866121 3.599011 2.378420 4.849943 4.870497 20 C 5.647597 4.094340 1.364750 3.760297 3.912790 21 C 2.823112 5.913299 2.888573 2.401022 2.639400 22 C 1.790943 6.871301 4.202528 2.880155 2.948865 23 C 1.697332 8.731692 6.632996 4.456618 4.375232 24 C 2.567671 8.869274 6.100866 4.913127 4.848901 25 C 3.992559 10.134157 7.103967 6.366662 6.276526 26 C 4.677936 11.229260 8.456728 7.312874 7.195793 27 C 6.056088 12.434019 9.475375 8.652920 8.526154 28 C 6.770536 12.659174 9.341059 9.151906 9.036206 29 C 6.321311 11.702944 8.137502 8.420041 8.327825 30 C 5.015717 10.418406 6.933414 7.037727 6.961380 31 C 8.189629 13.984693 10.583591 10.572156 10.448719 32 H 8.232886 5.131030 5.274085 5.569896 6.127245 33 H 4.963144 5.629287 5.554377 2.728824 3.463792 34 H 4.894095 2.568527 4.529669 2.402651 2.093973 35 H 8.321390 2.603493 4.549027 6.102581 5.914608 36 H 3.771587 6.176415 2.226725 3.379471 3.587739 37 H 2.429697 9.530931 7.699955 5.232973 5.119091 38 H 4.377803 11.241919 8.831263 7.147731 7.023792 39 H 6.741107 13.298314 10.500223 9.435915 9.296719 40 H 7.160363 12.065853 8.276987 9.055651 8.973136 41 H 4.970106 9.725668 5.995262 6.607064 6.558940 42 H 4.810654 6.178522 2.387230 3.301470 4.066494 43 H 3.747714 6.591747 3.937254 2.494840 3.429162 6 7 8 9 10 6 N 0.000000 7 N 2.276968 0.000000 8 N 2.197105 1.361704 0.000000 9 N 7.974229 6.872615 6.000857 0.000000 10 N 15.524212 14.280429 13.479842 7.608673 0.000000 11 C 1.360869 1.324666 2.082092 7.946022 15.447834 12 C 1.320053 2.219620 1.352412 6.781685 14.293385 13 C 3.599816 2.431797 1.441274 4.631023 12.050793 14 C 4.293203 3.350415 2.474658 3.783541 11.383059 15 C 4.267980 3.144663 2.849701 4.755043 12.209416 16 C 4.078355 3.607894 3.380186 5.751541 13.170550 17 C 4.634486 4.124827 4.306847 6.866105 14.101147 18 C 5.334531 4.295747 4.787734 7.141882 14.141982 19 C 5.425861 3.867694 4.380305 6.359160 13.263900 20 C 4.945357 3.274230 3.458397 5.168060 12.299375 21 C 5.731576 4.557444 3.764567 2.384546 9.942627 22 C 6.702575 5.780300 4.816817 1.341872 8.906248 23 C 8.422907 7.899261 6.750945 2.313197 7.764206 24 C 8.828351 7.947126 6.949042 1.345865 6.861316 25 C 10.244466 9.244865 8.305355 2.435045 5.395698 26 C 11.239101 10.405527 9.381027 3.718057 4.834244 27 C 12.557345 11.625260 10.648540 4.858555 3.512295 28 C 12.973904 11.819394 10.965304 5.063515 2.593717 29 C 12.127552 10.815136 10.064599 4.213361 3.516710 30 C 10.759626 9.496948 8.716407 2.829237 4.837582 31 C 14.373196 13.165133 12.342764 6.457088 1.168517 32 H 2.149687 2.098268 3.123855 8.880127 16.347232 33 H 2.151352 3.244855 2.135534 6.595801 14.010749 34 H 3.919897 4.020331 3.521440 5.918717 13.354665 35 H 6.098879 5.154365 5.770930 8.113066 14.926388 36 H 6.247300 4.723334 4.200416 2.557001 9.740085 37 H 9.142223 8.794173 7.588891 3.349008 7.693220 38 H 11.077645 10.457063 9.341329 4.073789 5.636388 39 H 13.354048 12.527264 11.499976 5.823671 3.489655 40 H 12.631436 11.168561 10.527838 4.852775 3.496601 41 H 10.166660 8.756845 8.086425 2.460469 5.659594 42 H 4.222540 2.503446 2.053816 4.707026 11.885146 43 H 4.014964 3.254651 2.081930 4.514182 11.749957 11 12 13 14 15 11 C 0.000000 12 C 2.085141 0.000000 13 C 3.462498 2.526161 0.000000 14 C 4.256908 3.242071 1.549359 0.000000 15 C 3.951282 3.616618 2.529336 1.562864 0.000000 16 C 3.971952 3.679587 3.514074 2.561172 1.396008 17 C 4.306890 4.591512 4.637823 3.835650 2.404090 18 C 4.661067 5.357908 5.025195 4.368889 2.808879 19 C 4.592232 5.261130 4.353877 3.831833 2.394091 20 C 4.249708 4.482552 3.124632 2.576081 1.394763 21 C 5.610621 4.637096 2.498399 1.475657 2.479524 22 C 6.767296 5.501565 3.519497 2.569137 3.708793 23 C 8.756386 7.142003 5.536532 4.739650 5.968702 24 C 8.952300 7.576788 5.606072 4.795124 5.884105 25 C 10.306737 8.996663 6.922350 6.158978 7.161439 26 C 11.413798 9.959215 8.028554 7.293540 8.371985 27 C 12.677607 11.282433 9.267457 8.553788 9.573280 28 C 12.949966 11.735670 9.548244 8.845506 9.735443 29 C 11.989884 10.935766 8.642424 7.939691 8.719590 30 C 10.649033 9.567169 7.302437 6.566848 7.386213 31 C 14.318066 13.139235 10.917897 10.236183 11.087821 32 H 1.081101 3.127993 4.448713 5.203191 4.685524 33 H 3.146386 1.080408 2.855968 3.370191 4.047044 34 H 4.176790 3.452459 3.737397 2.774998 2.169771 35 H 5.381355 6.276510 6.088015 5.455121 3.893870 36 H 5.896375 5.263719 2.950992 2.194099 2.700686 37 H 9.583499 7.855491 6.437133 5.687526 6.936066 38 H 11.380354 9.781937 8.054229 7.331999 8.497446 39 H 13.544324 12.063658 10.140840 9.441302 10.505220 40 H 12.385822 11.484964 9.111346 8.438159 9.093807 41 H 9.946248 9.029975 6.683487 5.954766 6.645027 42 H 3.754316 3.346018 1.088806 2.180682 2.840319 43 H 4.134135 2.792914 1.093688 2.153875 3.466340 16 17 18 19 20 16 C 0.000000 17 C 1.388758 0.000000 18 C 2.433831 1.397955 0.000000 19 C 2.756020 2.364574 1.372765 0.000000 20 C 2.401666 2.748532 2.402103 1.365951 0.000000 21 C 3.617753 4.781209 5.099648 4.345771 3.045399 22 C 4.639821 5.861275 6.300458 5.631949 4.380706 23 C 6.648863 7.917931 8.535678 7.998700 6.784979 24 C 6.751782 7.924017 8.323788 7.627173 6.437199 25 C 8.068797 9.170332 9.460555 8.696853 7.561043 26 C 9.196651 10.339122 10.721718 10.018498 8.871951 27 C 10.432892 11.524447 11.823374 11.072227 9.966862 28 C 10.681305 11.678672 11.814486 10.973552 9.937023 29 C 9.731189 10.661455 10.685665 9.783506 8.788408 30 C 8.396726 9.372878 9.459206 8.580730 7.531424 31 C 12.043433 13.001339 13.080660 12.216657 11.222097 32 H 4.603905 4.634823 4.806666 4.837687 4.770872 33 H 4.051218 5.122165 6.045998 5.990114 5.111147 34 H 1.083196 2.134232 3.402042 3.837667 3.396496 35 H 3.405054 2.149630 1.088047 2.172852 3.401737 36 H 3.990111 4.938256 4.954283 3.980902 2.732360 37 H 7.520266 8.801267 9.496005 9.020472 7.817489 38 H 9.224709 10.428348 10.943060 10.327174 9.150012 39 H 11.316475 12.434082 12.792535 12.079193 10.962691 40 H 10.148900 10.985789 10.875514 9.913991 9.001327 41 H 7.719111 8.623094 8.598789 7.658310 6.649074 42 H 4.034396 4.978019 5.065699 4.147267 2.927284 43 H 4.368014 5.587571 6.074948 5.424595 4.159597 21 22 23 24 25 21 C 0.000000 22 C 1.382197 0.000000 23 C 3.804638 2.439095 0.000000 24 C 3.536899 2.229090 1.397946 0.000000 25 C 4.809204 3.603255 2.541924 1.465787 0.000000 26 C 6.029653 4.732014 3.006227 2.504140 1.402557 27 C 7.228081 5.988378 4.390185 3.773093 2.423683 28 C 7.427938 6.337131 5.210522 4.267613 2.801984 29 C 6.479151 5.548223 4.961092 3.755202 2.422982 30 C 5.113418 4.164733 3.789052 2.478364 1.403033 31 C 8.803830 7.746668 6.610017 5.692801 4.227184 32 H 6.521897 7.734847 9.788830 9.934328 11.267391 33 H 4.671656 5.288197 6.610194 7.222603 8.664131 34 H 3.915723 4.711728 6.429964 6.753560 8.131873 35 H 6.147459 7.325505 9.535419 9.293965 10.384751 36 H 1.084806 2.085067 4.469798 3.876751 4.929169 37 H 4.851998 3.502896 1.081500 2.232335 2.927108 38 H 6.207208 4.843007 2.692673 2.737498 2.164622 39 H 8.164561 6.879286 5.045072 4.650604 3.408277 40 H 6.962652 6.191545 5.909447 4.625525 3.407890 41 H 4.479220 3.770487 4.063445 2.666184 2.146693 42 H 2.690708 3.819771 5.973375 5.802161 6.990480 43 H 2.792458 3.426388 5.071136 5.289953 6.606574 26 27 28 29 30 26 C 0.000000 27 C 1.384516 0.000000 28 C 2.412656 1.403310 0.000000 29 C 2.788850 2.427558 1.403563 0.000000 30 C 2.416048 2.790234 2.413422 1.384201 0.000000 31 C 3.714908 2.450000 1.425201 2.452669 3.716945 32 H 12.408396 13.654400 13.874792 12.868558 11.542782 33 H 9.511920 10.864063 11.434796 10.745510 9.377487 34 H 9.147029 10.436282 10.822348 9.983976 8.630448 35 H 11.649867 12.716424 12.658376 11.507034 10.323344 36 H 6.259721 7.332073 7.325312 6.227852 4.928396 37 H 2.865664 4.197165 5.253401 5.291584 4.307363 38 H 1.085683 2.131675 3.390372 3.874471 3.406048 39 H 2.148597 1.084657 2.156967 3.408963 3.874866 40 H 3.873648 3.408778 2.156856 1.084826 2.148216 41 H 3.394025 3.874696 3.401354 2.148543 1.084572 42 H 8.179032 9.331297 9.463665 8.460084 7.174883 43 H 7.594708 8.852053 9.241352 8.451981 7.127320 31 32 33 34 35 31 C 0.000000 32 H 15.228112 0.000000 33 H 12.849316 4.161143 0.000000 34 H 12.210486 4.895109 3.572788 0.000000 35 H 13.890125 5.342262 6.992323 4.277487 0.000000 36 H 8.639041 6.705955 5.468948 4.527304 5.946885 37 H 6.579770 10.634023 7.215987 7.196330 10.488154 38 H 4.579673 12.407787 9.229036 9.049141 11.896490 39 H 2.669436 14.541736 11.578774 11.252927 13.690858 40 H 2.672965 13.211732 11.381999 10.501101 11.641855 41 H 4.598201 10.791903 8.952016 8.065608 9.442566 42 H 10.784053 4.597206 3.840354 4.488094 6.089298 43 H 10.614603 5.164540 2.777446 4.390762 7.145337 36 37 38 39 40 36 H 0.000000 37 H 5.548507 0.000000 38 H 6.610705 2.182918 0.000000 39 H 8.334822 4.639424 2.457709 0.000000 40 H 6.553208 6.319410 4.959237 4.302157 0.000000 41 H 4.114295 4.793102 4.297508 4.959347 2.484439 42 H 2.733959 6.933893 8.334880 10.256103 8.816858 43 H 3.407854 5.879511 7.529870 9.662707 9.006589 41 42 43 41 H 0.000000 42 H 6.455470 0.000000 43 H 6.639063 1.783646 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3460261 0.0570040 0.0542742 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2810.0576463781 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-28350.chk" B after Tr= -0.000630 0.000305 -0.000144 Rot= 1.000000 -0.000005 0.000001 0.000022 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36750000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2795. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2413 2186. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2795. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3209 2795. Error on total polarization charges = 0.00474 SCF Done: E(RM06L) = -1754.60264449 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002921 0.000001076 -0.000001056 2 9 -0.000002281 -0.000005599 -0.000004153 3 9 -0.000006346 -0.000001097 -0.000003313 4 8 0.000013846 0.000015624 -0.000007761 5 1 -0.000011348 -0.000004120 0.000005020 6 7 0.000011482 0.000001404 0.000002197 7 7 0.000009823 -0.000001802 0.000005030 8 7 0.000004061 0.000009052 -0.000000418 9 7 0.000000419 -0.000000466 0.000001936 10 7 -0.000001147 0.000001535 -0.000002595 11 6 -0.000011484 -0.000006410 0.000002583 12 6 -0.000002365 0.000001728 -0.000003966 13 6 0.000002692 0.000001658 -0.000001524 14 6 -0.000006270 -0.000019673 0.000010347 15 6 -0.000003006 0.000007994 -0.000014347 16 6 -0.000000842 -0.000005705 -0.000000082 17 6 0.000007315 0.000002722 0.000006643 18 6 0.000000348 -0.000004485 0.000000535 19 6 -0.000005481 -0.000007164 -0.000005579 20 6 0.000009153 -0.000000428 0.000009329 21 6 0.000000894 0.000002141 -0.000000087 22 6 0.000001739 0.000000071 -0.000000592 23 6 -0.000002153 0.000002075 0.000003442 24 6 0.000001409 -0.000000485 -0.000001827 25 6 -0.000001391 0.000001761 -0.000000517 26 6 -0.000001053 0.000005699 0.000004487 27 6 -0.000000131 0.000002970 -0.000005358 28 6 -0.000000266 0.000002351 -0.000001714 29 6 -0.000001800 -0.000003778 -0.000000377 30 6 -0.000003863 -0.000000806 0.000000301 31 6 -0.000007535 0.000002775 0.000002062 32 1 0.000001720 0.000000066 -0.000001493 33 1 0.000002910 -0.000001854 0.000001656 34 1 0.000002930 -0.000003598 0.000001820 35 1 0.000000202 -0.000001606 -0.000003384 36 1 -0.000002399 0.000000690 -0.000001191 37 1 0.000000399 -0.000000709 0.000002912 38 1 0.000001820 -0.000001602 -0.000000364 39 1 -0.000001205 0.000000178 0.000002999 40 1 -0.000003971 0.000004163 -0.000000885 41 1 -0.000001739 0.000001972 -0.000002885 42 1 -0.000001181 0.000002914 -0.000000279 43 1 0.000003174 -0.000001233 0.000002447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019673 RMS 0.000004857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013519 RMS 0.000002297 Search for a local minimum. Step number 13 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 DE= -7.87D-09 DEPred=-8.15D-09 R= 9.65D-01 Trust test= 9.65D-01 RLast= 1.91D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 -1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00153 0.00601 0.01008 0.01124 0.01200 Eigenvalues --- 0.01297 0.01535 0.01575 0.01666 0.01767 Eigenvalues --- 0.01798 0.01828 0.01837 0.01999 0.02044 Eigenvalues --- 0.02047 0.02106 0.02121 0.02127 0.02169 Eigenvalues --- 0.02173 0.02186 0.02190 0.02204 0.02212 Eigenvalues --- 0.02219 0.02240 0.02271 0.02298 0.02330 Eigenvalues --- 0.02444 0.02461 0.02470 0.02606 0.03550 Eigenvalues --- 0.05073 0.05508 0.05957 0.07113 0.07284 Eigenvalues --- 0.08247 0.08521 0.09350 0.12738 0.14814 Eigenvalues --- 0.15669 0.15939 0.15996 0.16000 0.16001 Eigenvalues --- 0.16005 0.16012 0.16021 0.16027 0.16118 Eigenvalues --- 0.17139 0.17680 0.21010 0.22053 0.22427 Eigenvalues --- 0.22952 0.23450 0.23585 0.23740 0.23780 Eigenvalues --- 0.24077 0.24189 0.24741 0.24932 0.24995 Eigenvalues --- 0.25004 0.25039 0.25352 0.26089 0.26151 Eigenvalues --- 0.26617 0.28337 0.31334 0.33401 0.34163 Eigenvalues --- 0.34404 0.34625 0.34847 0.35020 0.35054 Eigenvalues --- 0.35140 0.35188 0.35367 0.35438 0.35619 Eigenvalues --- 0.35812 0.36246 0.36993 0.37425 0.38338 Eigenvalues --- 0.39879 0.41038 0.41435 0.41676 0.42283 Eigenvalues --- 0.43977 0.44027 0.44467 0.45162 0.45193 Eigenvalues --- 0.46290 0.46458 0.46695 0.47220 0.48846 Eigenvalues --- 0.49063 0.50388 0.51027 0.51303 0.51675 Eigenvalues --- 0.53108 0.53757 0.54624 0.55271 0.56176 Eigenvalues --- 0.59335 0.67721 1.22495 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.03917920D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.44960 -0.44960 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00027556 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38439 0.00000 -0.00001 0.00000 -0.00001 3.38439 R2 3.20749 0.00000 -0.00001 0.00001 -0.00000 3.20749 R3 2.54328 0.00001 0.00000 0.00001 0.00001 2.54328 R4 2.57900 -0.00000 -0.00001 -0.00002 -0.00003 2.57897 R5 1.82645 0.00001 0.00000 0.00001 0.00001 1.82646 R6 2.68233 -0.00001 -0.00000 -0.00002 -0.00002 2.68231 R7 2.57167 -0.00000 0.00000 -0.00000 -0.00000 2.57167 R8 2.49454 -0.00000 0.00000 0.00000 0.00001 2.49455 R9 2.57325 -0.00000 -0.00000 -0.00000 -0.00000 2.57324 R10 2.50326 0.00000 -0.00000 0.00000 0.00000 2.50326 R11 2.55569 0.00000 -0.00001 0.00000 -0.00000 2.55569 R12 2.72361 0.00000 0.00000 0.00001 0.00001 2.72362 R13 2.53577 0.00000 -0.00000 -0.00000 -0.00000 2.53577 R14 2.54332 -0.00000 0.00000 0.00000 0.00000 2.54332 R15 2.20818 -0.00000 -0.00000 -0.00000 -0.00000 2.20818 R16 2.04298 0.00000 0.00000 0.00000 0.00001 2.04299 R17 2.04167 0.00000 0.00000 0.00000 0.00001 2.04168 R18 2.92786 0.00001 -0.00001 0.00002 0.00002 2.92788 R19 2.05754 0.00000 0.00000 0.00000 0.00000 2.05755 R20 2.06677 0.00000 0.00000 0.00001 0.00001 2.06678 R21 2.95338 0.00001 0.00001 0.00002 0.00003 2.95341 R22 2.78859 0.00000 -0.00001 -0.00000 -0.00001 2.78857 R23 2.63807 -0.00000 0.00000 -0.00000 0.00000 2.63807 R24 2.63572 -0.00000 -0.00000 -0.00000 -0.00000 2.63572 R25 2.62437 -0.00000 -0.00000 -0.00000 -0.00000 2.62437 R26 2.04694 0.00000 0.00000 0.00000 0.00000 2.04695 R27 2.64175 -0.00000 0.00000 -0.00000 -0.00000 2.64175 R28 2.59415 -0.00000 -0.00000 -0.00001 -0.00001 2.59414 R29 2.05611 0.00000 0.00000 0.00000 0.00000 2.05612 R30 2.58127 0.00000 0.00000 0.00000 0.00001 2.58128 R31 2.61197 0.00000 -0.00000 0.00001 0.00000 2.61198 R32 2.04999 0.00000 0.00000 0.00000 0.00001 2.04999 R33 2.64174 -0.00000 0.00000 -0.00000 -0.00000 2.64173 R34 2.04374 0.00000 0.00000 0.00000 0.00001 2.04375 R35 2.76994 0.00000 -0.00000 0.00000 -0.00000 2.76993 R36 2.65045 0.00000 -0.00000 0.00000 0.00000 2.65045 R37 2.65135 -0.00000 -0.00000 -0.00000 -0.00001 2.65134 R38 2.61636 -0.00000 0.00000 0.00000 0.00000 2.61636 R39 2.05164 0.00000 0.00000 0.00000 0.00001 2.05165 R40 2.65187 -0.00000 -0.00000 -0.00000 -0.00000 2.65187 R41 2.04970 0.00000 0.00000 0.00000 0.00001 2.04971 R42 2.65235 -0.00000 -0.00000 -0.00000 -0.00000 2.65235 R43 2.69324 0.00000 0.00000 0.00000 0.00001 2.69325 R44 2.61576 0.00000 0.00000 0.00000 0.00001 2.61577 R45 2.05002 0.00000 0.00000 0.00000 0.00001 2.05003 R46 2.04954 0.00000 0.00000 0.00000 0.00001 2.04955 A1 1.54789 0.00000 -0.00000 0.00000 0.00000 1.54790 A2 1.88656 0.00000 0.00000 0.00000 0.00001 1.88656 A3 1.78203 -0.00000 -0.00000 -0.00000 -0.00001 1.78203 A4 1.77346 -0.00000 -0.00000 0.00001 0.00001 1.77346 A5 1.91517 -0.00000 0.00000 -0.00001 -0.00001 1.91516 A6 2.10015 0.00000 0.00000 0.00001 0.00002 2.10017 A7 2.25871 -0.00000 -0.00001 -0.00000 -0.00002 2.25870 A8 1.95591 0.00000 -0.00001 0.00001 0.00000 1.95591 A9 2.02377 0.00000 0.00000 -0.00000 -0.00000 2.02377 A10 2.14587 -0.00000 -0.00000 -0.00000 -0.00001 2.14587 A11 2.11350 -0.00000 0.00000 0.00001 0.00001 2.11350 A12 1.93017 0.00000 0.00000 0.00001 0.00001 1.93018 A13 2.21739 -0.00000 0.00000 -0.00000 0.00000 2.21740 A14 2.13562 0.00000 -0.00000 -0.00000 -0.00001 2.13561 A15 1.94829 0.00000 0.00000 0.00002 0.00002 1.94831 A16 1.88011 -0.00000 0.00001 -0.00001 -0.00000 1.88011 A17 1.91405 -0.00000 -0.00001 0.00000 -0.00001 1.91404 A18 1.92473 -0.00000 0.00001 -0.00001 0.00000 1.92473 A19 1.88348 -0.00000 -0.00000 -0.00000 -0.00000 1.88348 A20 1.91325 0.00000 -0.00000 0.00000 -0.00000 1.91325 A21 1.81941 0.00000 0.00001 0.00000 0.00001 1.81942 A22 1.93772 -0.00000 0.00001 -0.00002 -0.00001 1.93771 A23 1.95561 0.00000 -0.00001 0.00002 0.00001 1.95562 A24 1.89756 -0.00000 0.00000 -0.00001 -0.00001 1.89756 A25 1.94323 -0.00000 -0.00000 -0.00001 -0.00001 1.94322 A26 1.90843 0.00000 -0.00001 0.00002 0.00001 1.90844 A27 2.09081 -0.00001 0.00001 -0.00002 -0.00001 2.09080 A28 2.11263 0.00000 -0.00001 0.00001 -0.00000 2.11262 A29 2.07279 0.00000 0.00000 0.00002 0.00002 2.07281 A30 2.08354 -0.00000 -0.00000 -0.00000 -0.00000 2.08354 A31 2.12273 -0.00000 0.00001 -0.00001 0.00000 2.12274 A32 2.07481 0.00000 -0.00001 0.00001 0.00000 2.07481 A33 2.07048 0.00000 -0.00000 0.00000 0.00000 2.07048 A34 2.08755 -0.00000 0.00000 -0.00000 -0.00000 2.08755 A35 2.12415 0.00000 0.00000 0.00000 0.00000 2.12415 A36 2.04495 -0.00000 0.00000 -0.00001 -0.00001 2.04495 A37 2.07993 0.00000 0.00000 0.00001 0.00001 2.07994 A38 2.15716 -0.00000 -0.00000 -0.00000 -0.00000 2.15716 A39 2.13954 0.00000 -0.00000 0.00002 0.00002 2.13956 A40 2.06780 0.00000 -0.00000 0.00002 0.00002 2.06782 A41 2.11444 0.00000 0.00000 0.00001 0.00001 2.11445 A42 2.09904 -0.00001 -0.00000 -0.00003 -0.00003 2.09901 A43 2.23432 0.00000 -0.00000 0.00001 0.00001 2.23433 A44 2.04421 -0.00000 0.00000 -0.00000 -0.00000 2.04421 A45 2.00451 -0.00000 0.00000 -0.00001 -0.00001 2.00450 A46 1.96491 -0.00000 0.00001 -0.00001 -0.00000 1.96491 A47 2.18470 0.00000 -0.00001 0.00001 -0.00000 2.18470 A48 2.13225 -0.00000 0.00001 0.00000 0.00001 2.13225 A49 1.95023 -0.00000 0.00000 -0.00000 -0.00000 1.95023 A50 2.09981 0.00000 0.00000 0.00000 0.00001 2.09981 A51 2.23310 0.00000 -0.00000 0.00000 -0.00000 2.23310 A52 2.00566 0.00000 -0.00000 -0.00000 -0.00000 2.00566 A53 2.09346 -0.00000 0.00000 -0.00000 0.00000 2.09346 A54 2.18404 0.00000 -0.00000 0.00000 0.00000 2.18404 A55 2.12248 0.00000 -0.00001 0.00000 -0.00000 2.12247 A56 2.08563 0.00000 0.00000 -0.00000 0.00000 2.08564 A57 2.07507 -0.00000 0.00000 -0.00000 0.00000 2.07508 A58 2.10882 0.00000 -0.00000 0.00000 -0.00000 2.10882 A59 2.10085 -0.00000 -0.00000 -0.00000 -0.00001 2.10084 A60 2.07351 0.00000 0.00000 0.00000 0.00001 2.07352 A61 2.09197 0.00000 -0.00000 -0.00000 -0.00000 2.09197 A62 2.10263 0.00000 -0.00000 0.00000 0.00000 2.10264 A63 2.08858 -0.00000 0.00000 -0.00000 -0.00000 2.08858 A64 2.08975 -0.00000 0.00000 -0.00000 0.00000 2.08975 A65 2.09498 0.00000 -0.00000 0.00000 -0.00000 2.09498 A66 2.09845 0.00000 -0.00000 0.00000 -0.00000 2.09845 A67 2.09315 0.00000 -0.00000 0.00000 -0.00000 2.09314 A68 2.08780 -0.00000 0.00000 -0.00000 0.00000 2.08780 A69 2.10224 -0.00000 0.00000 -0.00000 0.00000 2.10224 A70 2.10760 -0.00000 -0.00000 -0.00000 -0.00000 2.10760 A71 2.07245 -0.00000 0.00000 -0.00000 0.00000 2.07245 A72 2.10313 0.00000 -0.00000 0.00000 -0.00000 2.10313 A73 3.14022 -0.00000 -0.00000 0.00000 -0.00000 3.14022 A74 3.14157 0.00000 -0.00004 0.00016 0.00012 3.14169 D1 -0.01338 0.00000 0.00003 -0.00005 -0.00002 -0.01340 D2 3.07370 0.00000 0.00003 -0.00003 -0.00000 3.07369 D3 0.00451 -0.00000 -0.00004 0.00005 0.00001 0.00453 D4 3.13726 -0.00000 -0.00005 0.00000 -0.00005 3.13721 D5 -2.98248 -0.00000 0.00009 -0.00016 -0.00007 -2.98255 D6 -0.94229 -0.00000 0.00010 -0.00018 -0.00007 -0.94236 D7 1.19720 -0.00000 0.00009 -0.00016 -0.00007 1.19714 D8 0.00410 0.00001 -0.00006 0.00014 0.00008 0.00418 D9 3.13596 0.00000 -0.00000 0.00000 0.00000 3.13596 D10 -0.01357 -0.00000 0.00004 -0.00009 -0.00006 -0.01362 D11 3.13112 -0.00000 0.00002 -0.00003 -0.00002 3.13111 D12 -0.01481 0.00000 -0.00003 0.00005 0.00002 -0.01479 D13 -3.02461 0.00000 -0.00001 0.00008 0.00007 -3.02455 D14 0.00666 -0.00001 0.00006 -0.00012 -0.00006 0.00660 D15 -3.12539 0.00000 0.00000 0.00001 0.00001 -3.12538 D16 0.01891 0.00000 -0.00000 0.00003 0.00002 0.01894 D17 -3.12561 -0.00000 0.00002 -0.00003 -0.00001 -3.12562 D18 3.01316 0.00000 -0.00002 0.00000 -0.00002 3.01313 D19 -0.13136 -0.00000 -0.00001 -0.00006 -0.00006 -0.13142 D20 1.71293 0.00000 -0.00004 0.00001 -0.00004 1.71290 D21 -0.40252 0.00000 -0.00006 0.00001 -0.00005 -0.40257 D22 -2.48378 0.00000 -0.00005 0.00002 -0.00004 -2.48382 D23 -1.26786 0.00000 -0.00002 0.00004 0.00002 -1.26784 D24 2.89987 0.00000 -0.00003 0.00004 0.00001 2.89987 D25 0.81861 0.00000 -0.00003 0.00005 0.00002 0.81863 D26 0.01874 -0.00000 -0.00001 0.00003 0.00002 0.01876 D27 -3.07021 -0.00000 -0.00001 0.00002 0.00001 -3.07021 D28 -0.01564 -0.00000 -0.00002 0.00001 -0.00001 -0.01565 D29 3.13268 0.00000 0.00002 -0.00001 0.00001 3.13269 D30 1.18984 -0.00000 -0.00000 -0.00000 -0.00001 1.18983 D31 -0.87802 0.00000 -0.00003 0.00003 0.00000 -0.87801 D32 -2.98157 0.00000 -0.00001 0.00002 0.00000 -2.98157 D33 -3.00402 -0.00000 0.00001 -0.00001 0.00000 -3.00402 D34 1.21131 0.00000 -0.00001 0.00002 0.00001 1.21132 D35 -0.89224 0.00000 0.00000 0.00001 0.00001 -0.89223 D36 -0.91460 -0.00000 0.00001 -0.00001 -0.00000 -0.91461 D37 -2.98246 0.00000 -0.00001 0.00002 0.00001 -2.98245 D38 1.19717 0.00000 0.00000 0.00001 0.00001 1.19718 D39 -0.09326 0.00000 -0.00002 0.00002 0.00000 -0.09326 D40 -3.10683 0.00000 -0.00000 -0.00001 -0.00002 -3.10684 D41 1.89844 0.00000 0.00000 0.00001 0.00001 1.89845 D42 -1.11513 0.00000 0.00002 -0.00003 -0.00001 -1.11514 D43 -2.25983 -0.00000 -0.00001 -0.00000 -0.00001 -2.25983 D44 1.00979 -0.00000 0.00001 -0.00003 -0.00003 1.00976 D45 0.21430 0.00000 -0.00015 0.00012 -0.00003 0.21427 D46 -2.94664 0.00000 -0.00012 0.00010 -0.00002 -2.94667 D47 -1.81570 0.00000 -0.00015 0.00011 -0.00004 -1.81575 D48 1.30654 0.00000 -0.00012 0.00009 -0.00003 1.30651 D49 2.37033 0.00000 -0.00015 0.00012 -0.00003 2.37030 D50 -0.79061 0.00000 -0.00012 0.00010 -0.00002 -0.79063 D51 -3.03405 0.00000 -0.00000 0.00000 0.00000 -3.03405 D52 0.03717 0.00000 -0.00001 0.00001 0.00000 0.03717 D53 -0.01757 0.00000 -0.00002 0.00003 0.00002 -0.01755 D54 3.05365 0.00000 -0.00002 0.00004 0.00002 3.05367 D55 -0.00901 -0.00000 0.00003 -0.00006 -0.00003 -0.00903 D56 3.06712 -0.00000 0.00001 0.00000 0.00001 3.06713 D57 -3.02387 -0.00000 0.00004 -0.00009 -0.00004 -3.02391 D58 0.05226 -0.00000 0.00003 -0.00003 -0.00000 0.05225 D59 -3.13561 0.00000 -0.00000 0.00000 -0.00000 -3.13562 D60 -0.04225 -0.00000 -0.00001 -0.00001 -0.00001 -0.04227 D61 0.07440 0.00000 -0.00000 -0.00000 -0.00000 0.07440 D62 -3.11542 0.00000 -0.00000 -0.00001 -0.00002 -3.11544 D63 -3.12448 -0.00000 0.00002 -0.00003 -0.00001 -3.12449 D64 0.06655 -0.00000 0.00002 -0.00003 -0.00001 0.06654 D65 0.06581 -0.00000 0.00002 -0.00003 -0.00000 0.06580 D66 -3.02636 -0.00000 0.00002 -0.00002 0.00000 -3.02635 D67 -0.03050 0.00000 -0.00001 0.00003 0.00002 -0.03048 D68 3.05928 0.00000 -0.00001 0.00002 0.00001 3.05929 D69 3.04626 0.00000 -0.00003 0.00005 0.00002 3.04629 D70 -0.02809 -0.00000 -0.00001 -0.00000 -0.00001 -0.02810 D71 0.03916 0.00000 0.00001 -0.00001 0.00000 0.03916 D72 3.12128 0.00000 0.00001 0.00000 0.00002 3.12130 D73 -3.08346 0.00000 -0.00001 0.00001 -0.00001 -3.08347 D74 -0.00134 0.00000 -0.00001 0.00002 0.00001 -0.00133 D75 0.00516 0.00000 0.00004 -0.00004 -0.00001 0.00516 D76 3.13963 0.00000 0.00001 -0.00003 -0.00003 3.13960 D77 -3.12675 0.00000 0.00006 0.00001 0.00007 -3.12668 D78 0.00772 0.00000 0.00002 0.00002 0.00005 0.00777 D79 -3.10987 0.00000 0.00035 0.00014 0.00049 -3.10938 D80 0.03013 0.00000 0.00035 0.00013 0.00048 0.03061 D81 0.03917 0.00000 0.00039 0.00012 0.00051 0.03969 D82 -3.10401 0.00000 0.00038 0.00012 0.00050 -3.10351 D83 3.14143 0.00000 0.00001 -0.00000 0.00001 3.14144 D84 0.00353 0.00000 0.00004 0.00001 0.00005 0.00358 D85 0.00142 0.00000 0.00001 0.00001 0.00002 0.00144 D86 -3.13648 0.00000 0.00005 0.00002 0.00006 -3.13642 D87 -3.14133 -0.00000 -0.00001 -0.00000 -0.00001 -3.14134 D88 0.00021 -0.00000 -0.00001 0.00000 -0.00001 0.00020 D89 -0.00129 -0.00000 -0.00001 -0.00001 -0.00002 -0.00131 D90 3.14025 -0.00000 -0.00001 -0.00001 -0.00002 3.14024 D91 -0.00062 0.00000 -0.00000 0.00000 -0.00000 -0.00062 D92 -3.14077 0.00000 0.00001 0.00000 0.00001 -3.14076 D93 3.13734 -0.00000 -0.00004 -0.00001 -0.00005 3.13729 D94 -0.00281 -0.00000 -0.00002 -0.00001 -0.00004 -0.00284 D95 -0.00033 -0.00000 -0.00000 -0.00001 -0.00001 -0.00034 D96 -3.14092 -0.00000 0.00000 -0.00001 -0.00001 -3.14092 D97 3.13983 -0.00000 -0.00002 -0.00001 -0.00002 3.13981 D98 -0.00076 -0.00000 -0.00001 -0.00001 -0.00002 -0.00078 D99 0.00046 0.00000 0.00000 0.00001 0.00001 0.00046 D100 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 3.14104 0.00000 -0.00000 0.00001 0.00000 3.14105 D102 -0.00045 0.00000 -0.00000 0.00000 -0.00000 -0.00045 D103 0.00036 0.00000 0.00001 0.00000 0.00001 0.00037 D104 -3.14118 0.00000 0.00000 -0.00000 0.00000 -3.14117 D105 -3.14133 0.00000 0.00001 0.00001 0.00001 -3.14132 D106 0.00031 0.00000 0.00001 0.00000 0.00001 0.00032 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001673 0.000006 NO RMS Displacement 0.000276 0.000004 NO Predicted change in Energy=-4.491152D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.207210 5.350556 7.782821 2 9 0 0.041357 7.359115 1.085792 3 9 0 2.843677 10.170914 4.826104 4 8 0 2.579803 5.935195 5.058248 5 1 0 1.628343 5.765443 5.066672 6 7 0 4.917666 6.183614 1.623922 7 7 0 4.778622 8.223610 2.625756 8 7 0 4.642878 7.223438 3.539792 9 7 0 1.787194 7.728805 8.793381 10 7 0 0.043270 9.114223 16.068773 11 6 0 4.944262 7.538920 1.503924 12 6 0 4.715149 6.024315 2.918588 13 6 0 4.294208 7.527330 4.904843 14 6 0 2.778454 7.336728 5.163111 15 6 0 1.981162 8.100319 4.056835 16 6 0 1.298799 7.382352 3.073095 17 6 0 0.701261 8.065675 2.022066 18 6 0 0.721412 9.461484 1.947326 19 6 0 1.426483 10.130939 2.916438 20 6 0 2.060115 9.488071 3.941651 21 6 0 2.390681 7.853444 6.489828 22 6 0 2.108372 7.132639 7.634912 23 6 0 1.826233 5.505164 9.429601 24 6 0 1.639284 6.841615 9.794568 25 6 0 1.298415 7.308499 11.141548 26 6 0 1.173404 6.418514 12.218334 27 6 0 0.850916 6.877276 13.484204 28 6 0 0.646069 8.248811 13.699156 29 6 0 0.770048 9.147442 12.628140 30 6 0 1.092701 8.678001 11.366577 31 6 0 0.314763 8.725162 15.000899 32 1 0 5.099341 8.042726 0.560040 33 1 0 4.617486 5.089864 3.452020 34 1 0 1.277069 6.299372 3.072575 35 1 0 0.149712 9.959104 1.166694 36 1 0 2.330648 8.930678 6.602849 37 1 0 1.746479 4.627251 10.056147 38 1 0 1.332135 5.354472 12.072266 39 1 0 0.756463 6.183983 14.313005 40 1 0 0.611810 10.207385 12.796466 41 1 0 1.191240 9.364179 10.532460 42 1 0 4.583301 8.558952 5.098966 43 1 0 4.837103 6.860419 5.580606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.319523 0.000000 3 F 5.690616 5.454278 0.000000 4 O 2.811392 4.924598 4.250274 0.000000 5 H 2.807967 4.572278 4.576361 0.966521 0.000000 6 N 6.780309 5.044777 5.518510 4.161960 4.779857 7 N 6.439093 5.055741 3.518173 3.998583 4.682405 8 N 5.238650 5.216754 3.685015 2.867326 3.680290 9 N 2.617960 7.911482 4.776959 4.218588 4.215256 10 N 9.354401 15.085427 11.634279 11.737626 11.609177 11 C 7.190615 4.923986 4.730405 4.560244 5.180127 12 C 5.514025 5.194725 4.933083 3.024201 3.769569 13 C 4.168532 5.718407 3.016418 2.344698 3.199573 14 C 3.336777 4.910879 2.854897 1.419420 1.949613 15 C 4.636299 3.624820 2.371302 2.459463 2.568248 16 C 5.209119 2.351823 3.638100 2.770572 2.587923 17 C 6.544162 1.345848 4.109089 4.157676 3.926854 18 C 7.291113 2.371638 3.646185 5.056300 4.920729 19 C 6.866096 3.599006 2.378416 4.849924 4.870504 20 C 5.647588 4.094358 1.364735 3.760291 3.912807 21 C 2.823109 5.913315 2.888572 2.401014 2.639372 22 C 1.790940 6.871303 4.202522 2.880159 2.948815 23 C 1.697331 8.731671 6.632994 4.456627 4.375164 24 C 2.567668 8.869270 6.100854 4.913135 4.848841 25 C 3.992555 10.134150 7.103949 6.366668 6.276463 26 C 4.677934 11.229415 8.456677 7.312892 7.195814 27 C 6.056086 12.434154 9.475328 8.652936 8.526160 28 C 6.770529 12.659155 9.341039 9.151909 9.036136 29 C 6.321305 11.702773 8.137518 8.420036 8.327688 30 C 5.015708 10.418221 6.933433 7.037718 6.961229 31 C 8.189626 13.984671 10.583574 10.572163 10.448650 32 H 8.232908 5.130979 5.274136 5.569887 6.127282 33 H 4.963187 5.629342 5.554420 2.728865 3.463882 34 H 4.894060 2.568530 4.529675 2.402631 2.094015 35 H 8.321367 2.603503 4.549021 6.102571 5.914641 36 H 3.771584 6.176453 2.226703 3.379465 3.587727 37 H 2.429703 9.530886 7.699960 5.232986 5.119013 38 H 4.377798 11.242211 8.831179 7.147752 7.023887 39 H 6.741111 13.298552 10.500160 9.435941 9.296775 40 H 7.160358 12.065569 8.277030 9.055640 8.972954 41 H 4.970099 9.725330 5.995320 6.607044 6.558719 42 H 4.810685 6.178546 2.387293 3.301479 4.066511 43 H 3.747769 6.591755 3.937308 2.494855 3.429175 6 7 8 9 10 6 N 0.000000 7 N 2.276968 0.000000 8 N 2.197112 1.361702 0.000000 9 N 7.974247 6.872633 6.000877 0.000000 10 N 15.524236 14.280457 13.479867 7.608677 0.000000 11 C 1.360868 1.324667 2.082096 7.946026 15.447852 12 C 1.320057 2.219612 1.352411 6.781696 14.293402 13 C 3.599821 2.431810 1.441278 4.631030 12.050810 14 C 4.293222 3.350433 2.474687 3.783541 11.383065 15 C 4.268006 3.144674 2.849734 4.755052 12.209426 16 C 4.078391 3.607908 3.380226 5.751542 13.170549 17 C 4.634516 4.124835 4.306879 6.866108 14.101148 18 C 5.334564 4.295761 4.787766 7.141886 14.141984 19 C 5.425894 3.867717 4.380334 6.359153 13.263895 20 C 4.945391 3.274251 3.458427 5.168054 12.299370 21 C 5.731581 4.557449 3.764573 2.384552 9.942639 22 C 6.702595 5.780320 4.816842 1.341872 8.906252 23 C 8.422938 7.899295 6.750986 2.313198 7.764204 24 C 8.828375 7.947152 6.949070 1.345867 6.861316 25 C 10.244488 9.244890 8.305381 2.435046 5.395699 26 C 11.239050 10.405457 9.380951 3.718051 4.834245 27 C 12.557305 11.625205 10.648480 4.858553 3.512295 28 C 12.973930 11.819426 10.965334 5.063517 2.593720 29 C 12.127647 10.815259 10.064724 4.213370 3.516712 30 C 10.759723 9.497076 8.716540 2.829246 4.837586 31 C 14.373228 13.165172 12.342800 6.457094 1.168516 32 H 2.149685 2.098276 3.123863 8.880134 16.347255 33 H 2.151358 3.244849 2.135530 6.595809 14.010758 34 H 3.919941 4.020349 3.521485 5.918710 13.354654 35 H 6.098915 5.154377 5.770962 8.113072 14.926389 36 H 6.247298 4.723324 4.200404 2.557005 9.740098 37 H 9.142270 8.794226 7.588952 3.349011 7.693212 38 H 11.077518 10.456901 9.341154 4.073773 5.636396 39 H 13.353967 12.527156 11.499861 5.823670 3.489652 40 H 12.631582 11.168753 10.528032 4.852791 3.496602 41 H 10.166823 8.757064 8.086654 2.460488 5.659600 42 H 4.222553 2.503472 2.053818 4.707023 11.885153 43 H 4.014960 3.254666 2.081929 4.514196 11.749983 11 12 13 14 15 11 C 0.000000 12 C 2.085137 0.000000 13 C 3.462507 2.526154 0.000000 14 C 4.256907 3.242082 1.549368 0.000000 15 C 3.951264 3.616640 2.529351 1.562880 0.000000 16 C 3.971928 3.679618 3.514085 2.561177 1.396009 17 C 4.306855 4.591536 4.637832 3.835657 2.404087 18 C 4.661043 5.357931 5.025210 4.368900 2.808873 19 C 4.592224 5.261149 4.353892 3.831838 2.394074 20 C 4.249707 4.482574 3.124646 2.576092 1.394761 21 C 5.610610 4.637092 2.498388 1.475650 2.479538 22 C 6.767300 5.501580 3.519508 2.569137 3.708803 23 C 8.756406 7.142034 5.536560 4.739651 5.968706 24 C 8.952312 7.576808 5.606089 4.795126 5.884114 25 C 10.306750 8.996681 6.922366 6.158979 7.161445 26 C 11.413732 9.959148 8.028453 7.293523 8.372038 27 C 12.677554 11.282379 9.267377 8.553776 9.573326 28 C 12.949985 11.735691 9.548267 8.845509 9.735445 29 C 11.989979 10.935865 8.642557 7.939713 8.719549 30 C 10.649130 9.567272 7.302582 6.566869 7.386164 31 C 14.318092 13.139262 10.917927 10.236190 11.087825 32 H 1.081104 3.127992 4.448729 5.203193 4.685503 33 H 3.146386 1.080411 2.855949 3.370203 4.047078 34 H 4.176775 3.452501 3.737407 2.774996 2.169774 35 H 5.381331 6.276537 6.088031 5.455134 3.893867 36 H 5.896355 5.263703 2.950962 2.194095 2.700708 37 H 9.583536 7.855542 6.437182 5.687534 6.936067 38 H 11.380208 9.781784 8.054014 7.331958 8.497532 39 H 13.544227 12.063558 10.140697 9.441283 10.505297 40 H 12.385975 11.485118 9.111557 8.438195 9.093735 41 H 9.946417 9.030153 6.683749 5.954806 6.644926 42 H 3.754342 3.346015 1.088808 2.180692 2.840337 43 H 4.134149 2.792899 1.093692 2.153882 3.466357 16 17 18 19 20 16 C 0.000000 17 C 1.388757 0.000000 18 C 2.433829 1.397954 0.000000 19 C 2.756007 2.364564 1.372761 0.000000 20 C 2.401676 2.748546 2.402118 1.365955 0.000000 21 C 3.617762 4.781222 5.099665 4.345777 3.045403 22 C 4.639821 5.861276 6.300461 5.631942 4.380703 23 C 6.648849 7.917914 8.535664 7.998681 6.784972 24 C 6.751779 7.924014 8.323786 7.627163 6.437193 25 C 8.068792 9.170326 9.460550 8.696839 7.561034 26 C 9.196745 10.339243 10.721827 10.018554 8.871974 27 C 10.432972 11.524552 11.823471 11.072276 9.966881 28 C 10.681292 11.678657 11.814473 10.973535 9.937011 29 C 9.731085 10.661321 10.685541 9.783422 8.788366 30 C 8.396608 9.372730 9.459070 8.580635 7.531376 31 C 12.043421 13.001324 13.080646 12.216642 11.222087 32 H 4.603875 4.634777 4.806632 4.837679 4.770872 33 H 4.051268 5.122211 6.046037 5.990141 5.111175 34 H 1.083197 2.134233 3.402042 3.837656 3.396506 35 H 3.405057 2.149637 1.088049 2.172849 3.401750 36 H 3.990137 4.938290 4.954320 3.980925 2.732370 37 H 7.520240 8.801233 9.495976 9.020445 7.817480 38 H 9.224885 10.428574 10.943260 10.327281 9.150054 39 H 11.316616 12.434268 12.792704 12.079286 10.962732 40 H 10.148730 10.985565 10.875304 9.913854 9.001264 41 H 7.718895 8.622819 8.598531 7.658137 6.648989 42 H 4.034414 4.978039 5.065727 4.147297 2.927303 43 H 4.368023 5.587580 6.074964 5.424613 4.159614 21 22 23 24 25 21 C 0.000000 22 C 1.382200 0.000000 23 C 3.804641 2.439096 0.000000 24 C 3.536906 2.229092 1.397946 0.000000 25 C 4.809211 3.603256 2.541923 1.465786 0.000000 26 C 6.029641 4.732008 3.006231 2.504137 1.402558 27 C 7.228076 5.988374 4.390186 3.773090 2.423684 28 C 7.427947 6.337131 5.210517 4.267609 2.801982 29 C 6.479178 5.548231 4.961085 3.755202 2.422981 30 C 5.113446 4.164740 3.789042 2.478363 1.403030 31 C 8.803843 7.746672 6.610014 5.692802 4.227185 32 H 6.521891 7.734855 9.788850 9.934343 11.267407 33 H 4.671650 5.288210 6.610223 7.222619 8.664145 34 H 3.915723 4.711721 6.429940 6.753548 8.131858 35 H 6.147479 7.325510 9.535405 9.293964 10.384746 36 H 1.084809 2.085067 4.469800 3.876756 4.929175 37 H 4.852005 3.502901 1.081504 2.232335 2.927105 38 H 6.207173 4.842988 2.692679 2.737489 2.164623 39 H 8.164550 6.879283 5.045080 4.650605 3.408282 40 H 6.962694 6.191559 5.909441 4.625528 3.407891 41 H 4.479269 3.770502 4.063436 2.666188 2.146695 42 H 2.690692 3.819773 5.973396 5.802169 6.990487 43 H 2.792448 3.426405 5.071175 5.289978 6.606600 26 27 28 29 30 26 C 0.000000 27 C 1.384517 0.000000 28 C 2.412655 1.403308 0.000000 29 C 2.788850 2.427558 1.403561 0.000000 30 C 2.416047 2.790235 2.413423 1.384204 0.000000 31 C 3.714910 2.450001 1.425204 2.452670 3.716949 32 H 12.408339 13.654355 13.874815 12.868653 11.542876 33 H 9.511849 10.864005 11.434811 10.745598 9.377582 34 H 9.147122 10.436359 10.822324 9.983856 8.630315 35 H 11.649999 12.716540 12.658360 11.506883 10.323181 36 H 6.259701 7.332061 7.325321 6.227888 4.928435 37 H 2.865675 4.197168 5.253391 5.291568 4.307346 38 H 1.085687 2.131683 3.390377 3.874475 3.406049 39 H 2.148602 1.084660 2.156968 3.408965 3.874870 40 H 3.873651 3.408780 2.156858 1.084829 2.148221 41 H 3.394029 3.874700 3.401356 2.148547 1.084575 42 H 8.178893 9.331182 9.463682 8.460241 7.175055 43 H 7.594564 8.851939 9.241388 8.452168 7.127525 31 32 33 34 35 31 C 0.000000 32 H 15.228143 0.000000 33 H 12.849335 4.161146 0.000000 34 H 12.210462 4.895087 3.572852 0.000000 35 H 13.890107 5.342225 6.992368 4.277494 0.000000 36 H 8.639055 6.705942 5.468930 4.527320 5.946925 37 H 6.579761 10.634059 7.216036 7.196291 10.488121 38 H 4.579682 12.407655 9.228878 9.049326 11.896733 39 H 2.669436 14.541650 11.578669 11.253071 13.691062 40 H 2.672966 13.211882 11.382141 10.500914 11.641597 41 H 4.598207 10.792065 8.952181 8.065376 9.442261 42 H 10.784078 4.597242 3.840335 4.488110 6.089326 43 H 10.614647 5.164563 2.777405 4.390767 7.145355 36 37 38 39 40 36 H 0.000000 37 H 5.548514 0.000000 38 H 6.610658 2.182949 0.000000 39 H 8.334801 4.639438 2.457722 0.000000 40 H 6.553265 6.319392 4.959244 4.302160 0.000000 41 H 4.114367 4.793084 4.297511 4.959355 2.484444 42 H 2.733915 6.933937 8.334608 10.255910 8.817119 43 H 3.407824 5.879580 7.529563 9.662504 9.006882 41 42 43 41 H 0.000000 42 H 6.455798 0.000000 43 H 6.639426 1.783650 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3460249 0.0570042 0.0542740 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2810.0545602949 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-28350.chk" B after Tr= -0.000432 0.000230 -0.000118 Rot= 1.000000 -0.000004 0.000001 0.000016 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36750000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1449. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1902 40. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 622. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1100 488. Error on total polarization charges = 0.00474 SCF Done: E(RM06L) = -1754.60264450 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004972 -0.000000972 -0.000001144 2 9 -0.000000823 -0.000004406 -0.000002442 3 9 -0.000000308 0.000001850 0.000000662 4 8 0.000008746 0.000009405 -0.000007390 5 1 -0.000004711 -0.000002364 0.000003988 6 7 0.000001426 0.000001154 0.000005804 7 7 0.000002863 0.000002276 0.000003304 8 7 0.000000424 0.000006767 -0.000000936 9 7 0.000000580 -0.000000266 0.000003009 10 7 -0.000005523 0.000001313 -0.000002908 11 6 -0.000000338 -0.000005076 0.000003736 12 6 0.000002931 -0.000003622 -0.000004234 13 6 0.000004009 0.000001224 -0.000001927 14 6 -0.000003694 -0.000014784 0.000004864 15 6 -0.000000220 0.000004774 -0.000008927 16 6 0.000000738 -0.000005988 -0.000000004 17 6 0.000003786 0.000000455 0.000003723 18 6 -0.000000569 -0.000004145 -0.000000683 19 6 -0.000002034 -0.000003478 -0.000002957 20 6 -0.000000269 -0.000004038 0.000000806 21 6 -0.000001064 0.000005929 0.000004649 22 6 -0.000000201 0.000000363 -0.000002173 23 6 -0.000003864 0.000000762 0.000005793 24 6 0.000003130 0.000000405 -0.000004345 25 6 -0.000001033 -0.000000504 -0.000000209 26 6 -0.000000720 0.000004112 0.000004310 27 6 -0.000000487 0.000000210 -0.000004686 28 6 -0.000004607 0.000003445 0.000000255 29 6 -0.000002230 -0.000002297 -0.000002527 30 6 -0.000003713 0.000003295 0.000001183 31 6 0.000001485 0.000002609 0.000001289 32 1 0.000001225 -0.000000076 0.000000900 33 1 0.000003206 -0.000000639 0.000000162 34 1 0.000003541 -0.000002111 0.000001849 35 1 0.000000917 -0.000002780 -0.000002513 36 1 -0.000002439 -0.000001407 -0.000001484 37 1 0.000000582 0.000001327 0.000001568 38 1 0.000001294 0.000000468 0.000000051 39 1 -0.000001079 0.000001475 0.000001098 40 1 -0.000003703 0.000002259 -0.000001311 41 1 -0.000001823 0.000000454 -0.000001329 42 1 -0.000002270 0.000002079 -0.000000104 43 1 0.000001867 0.000000542 0.000001230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014784 RMS 0.000003363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008190 RMS 0.000001638 Search for a local minimum. Step number 14 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 DE= -5.85D-09 DEPred=-4.49D-09 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.04D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 -1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00109 0.00594 0.00793 0.01011 0.01164 Eigenvalues --- 0.01285 0.01539 0.01573 0.01682 0.01793 Eigenvalues --- 0.01812 0.01830 0.01976 0.02000 0.02046 Eigenvalues --- 0.02048 0.02107 0.02121 0.02127 0.02169 Eigenvalues --- 0.02173 0.02186 0.02198 0.02206 0.02212 Eigenvalues --- 0.02219 0.02267 0.02277 0.02299 0.02332 Eigenvalues --- 0.02448 0.02464 0.02473 0.03150 0.03828 Eigenvalues --- 0.05109 0.05503 0.06044 0.07070 0.07327 Eigenvalues --- 0.08242 0.08509 0.09409 0.12771 0.14880 Eigenvalues --- 0.15738 0.15974 0.15985 0.15998 0.16001 Eigenvalues --- 0.16003 0.16009 0.16028 0.16035 0.16169 Eigenvalues --- 0.17138 0.17695 0.20818 0.22065 0.22458 Eigenvalues --- 0.22958 0.23326 0.23645 0.23653 0.23919 Eigenvalues --- 0.23956 0.24261 0.24900 0.24937 0.24979 Eigenvalues --- 0.25013 0.25158 0.25505 0.26111 0.26264 Eigenvalues --- 0.26601 0.28197 0.31458 0.33239 0.34105 Eigenvalues --- 0.34388 0.34624 0.34845 0.35028 0.35061 Eigenvalues --- 0.35140 0.35182 0.35312 0.35446 0.35620 Eigenvalues --- 0.35819 0.36231 0.37222 0.37682 0.39126 Eigenvalues --- 0.39960 0.41196 0.41443 0.41940 0.42321 Eigenvalues --- 0.43869 0.44147 0.44487 0.45198 0.45503 Eigenvalues --- 0.46262 0.46590 0.46651 0.47557 0.49112 Eigenvalues --- 0.49284 0.50692 0.51043 0.51323 0.52615 Eigenvalues --- 0.53337 0.53796 0.54317 0.55079 0.55898 Eigenvalues --- 0.59172 0.69713 1.22463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.27864109D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00065443 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38439 0.00000 -0.00001 0.00001 -0.00001 3.38438 R2 3.20749 0.00000 -0.00000 0.00000 0.00000 3.20749 R3 2.54328 0.00000 0.00002 0.00000 0.00002 2.54330 R4 2.57897 0.00000 -0.00006 0.00001 -0.00005 2.57893 R5 1.82646 0.00001 0.00003 -0.00001 0.00002 1.82648 R6 2.68231 -0.00001 -0.00004 -0.00001 -0.00005 2.68227 R7 2.57167 -0.00000 -0.00000 0.00000 -0.00000 2.57167 R8 2.49455 -0.00001 0.00001 -0.00001 0.00001 2.49455 R9 2.57324 -0.00000 -0.00001 -0.00000 -0.00001 2.57324 R10 2.50326 -0.00000 0.00000 -0.00000 0.00000 2.50326 R11 2.55569 0.00001 -0.00001 0.00000 -0.00000 2.55568 R12 2.72362 -0.00000 0.00002 -0.00001 0.00001 2.72363 R13 2.53577 0.00000 -0.00000 0.00000 0.00000 2.53577 R14 2.54332 -0.00000 0.00001 -0.00001 0.00000 2.54333 R15 2.20818 -0.00000 -0.00000 0.00000 -0.00000 2.20817 R16 2.04299 -0.00000 0.00001 -0.00000 0.00001 2.04300 R17 2.04168 0.00000 0.00001 -0.00000 0.00001 2.04169 R18 2.92788 0.00000 0.00003 -0.00001 0.00002 2.92791 R19 2.05755 0.00000 0.00001 -0.00000 0.00001 2.05755 R20 2.06678 0.00000 0.00001 -0.00000 0.00001 2.06679 R21 2.95341 0.00000 0.00006 -0.00000 0.00006 2.95347 R22 2.78857 0.00001 -0.00003 0.00001 -0.00001 2.78856 R23 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R24 2.63572 -0.00000 -0.00001 -0.00000 -0.00001 2.63570 R25 2.62437 0.00000 -0.00001 0.00000 -0.00000 2.62436 R26 2.04695 -0.00000 0.00001 -0.00000 0.00000 2.04695 R27 2.64175 -0.00000 -0.00001 -0.00000 -0.00001 2.64174 R28 2.59414 -0.00000 -0.00001 0.00001 -0.00001 2.59413 R29 2.05612 0.00000 0.00001 -0.00000 0.00001 2.05612 R30 2.58128 0.00000 0.00002 0.00000 0.00002 2.58130 R31 2.61198 0.00000 0.00001 -0.00000 0.00001 2.61199 R32 2.04999 -0.00000 0.00001 -0.00000 0.00001 2.05000 R33 2.64173 -0.00000 -0.00000 -0.00000 -0.00001 2.64173 R34 2.04375 0.00000 0.00001 -0.00000 0.00001 2.04375 R35 2.76993 0.00000 -0.00000 0.00000 -0.00000 2.76993 R36 2.65045 -0.00000 0.00000 -0.00000 0.00000 2.65045 R37 2.65134 0.00000 -0.00001 0.00000 -0.00001 2.65133 R38 2.61636 -0.00000 0.00000 -0.00000 0.00000 2.61636 R39 2.05165 0.00000 0.00001 -0.00000 0.00001 2.05166 R40 2.65187 0.00000 -0.00000 0.00000 -0.00000 2.65187 R41 2.04971 0.00000 0.00001 -0.00000 0.00001 2.04972 R42 2.65235 -0.00000 -0.00000 0.00000 -0.00000 2.65234 R43 2.69325 -0.00000 0.00001 -0.00000 0.00001 2.69326 R44 2.61577 -0.00000 0.00001 -0.00000 0.00001 2.61577 R45 2.05003 0.00000 0.00001 -0.00000 0.00001 2.05004 R46 2.04955 0.00000 0.00001 -0.00000 0.00001 2.04956 A1 1.54790 0.00000 0.00001 -0.00000 0.00001 1.54790 A2 1.88656 -0.00000 0.00001 -0.00000 0.00001 1.88657 A3 1.78203 0.00000 -0.00001 0.00001 -0.00000 1.78202 A4 1.77346 -0.00000 0.00001 -0.00001 0.00000 1.77347 A5 1.91516 0.00000 -0.00001 0.00001 -0.00000 1.91516 A6 2.10017 -0.00000 0.00003 -0.00001 0.00002 2.10019 A7 2.25870 -0.00000 -0.00003 -0.00000 -0.00003 2.25866 A8 1.95591 0.00000 0.00000 0.00000 0.00000 1.95591 A9 2.02377 0.00000 -0.00000 0.00000 0.00000 2.02377 A10 2.14587 -0.00000 -0.00001 0.00001 -0.00001 2.14586 A11 2.11350 -0.00000 0.00001 -0.00001 0.00001 2.11351 A12 1.93018 -0.00000 0.00001 -0.00001 0.00000 1.93018 A13 2.21740 -0.00000 0.00000 -0.00000 0.00000 2.21740 A14 2.13561 0.00000 -0.00002 0.00001 -0.00000 2.13560 A15 1.94831 -0.00000 0.00004 -0.00002 0.00002 1.94833 A16 1.88011 0.00000 -0.00001 0.00001 -0.00000 1.88010 A17 1.91404 -0.00000 -0.00002 0.00001 -0.00002 1.91402 A18 1.92473 -0.00000 0.00000 -0.00001 -0.00001 1.92472 A19 1.88348 0.00000 -0.00001 0.00001 -0.00000 1.88347 A20 1.91325 0.00000 -0.00000 0.00001 0.00000 1.91325 A21 1.81942 0.00000 0.00003 -0.00001 0.00002 1.81944 A22 1.93771 -0.00000 -0.00002 -0.00001 -0.00003 1.93768 A23 1.95562 0.00000 0.00002 0.00003 0.00005 1.95566 A24 1.89756 -0.00000 -0.00001 -0.00002 -0.00003 1.89753 A25 1.94322 -0.00000 -0.00003 -0.00000 -0.00003 1.94319 A26 1.90844 0.00000 0.00002 0.00000 0.00002 1.90846 A27 2.09080 -0.00000 -0.00002 -0.00001 -0.00003 2.09077 A28 2.11262 0.00000 -0.00000 0.00000 -0.00000 2.11262 A29 2.07281 0.00000 0.00003 0.00000 0.00003 2.07284 A30 2.08354 -0.00000 -0.00001 -0.00000 -0.00001 2.08353 A31 2.12274 -0.00000 0.00000 -0.00001 -0.00000 2.12273 A32 2.07481 0.00000 0.00000 0.00001 0.00001 2.07483 A33 2.07048 0.00000 0.00000 0.00000 0.00000 2.07049 A34 2.08755 -0.00000 -0.00000 -0.00000 -0.00000 2.08755 A35 2.12415 0.00000 0.00000 0.00000 0.00000 2.12415 A36 2.04495 -0.00000 -0.00002 0.00000 -0.00001 2.04493 A37 2.07994 0.00000 0.00002 -0.00000 0.00002 2.07996 A38 2.15716 -0.00000 -0.00001 -0.00000 -0.00001 2.15715 A39 2.13956 0.00000 0.00004 -0.00001 0.00003 2.13960 A40 2.06782 0.00000 0.00004 -0.00001 0.00004 2.06786 A41 2.11445 -0.00000 0.00002 -0.00000 0.00001 2.11446 A42 2.09901 -0.00000 -0.00005 0.00001 -0.00005 2.09897 A43 2.23433 0.00000 0.00001 0.00001 0.00002 2.23435 A44 2.04421 -0.00000 -0.00000 -0.00001 -0.00001 2.04420 A45 2.00450 -0.00000 -0.00001 -0.00000 -0.00001 2.00449 A46 1.96491 -0.00000 -0.00000 -0.00000 -0.00000 1.96491 A47 2.18470 0.00000 -0.00001 0.00001 0.00000 2.18470 A48 2.13225 -0.00000 0.00001 -0.00001 -0.00000 2.13225 A49 1.95023 -0.00000 -0.00000 -0.00000 -0.00001 1.95023 A50 2.09981 0.00000 0.00001 0.00001 0.00002 2.09983 A51 2.23310 -0.00000 -0.00001 -0.00000 -0.00001 2.23309 A52 2.00566 0.00000 -0.00000 0.00001 0.00000 2.00567 A53 2.09346 -0.00000 0.00000 0.00000 0.00000 2.09346 A54 2.18404 -0.00000 0.00000 -0.00001 -0.00001 2.18403 A55 2.12247 0.00000 -0.00001 -0.00000 -0.00001 2.12246 A56 2.08564 0.00000 0.00000 0.00000 0.00001 2.08564 A57 2.07508 -0.00000 0.00000 0.00000 0.00000 2.07508 A58 2.10882 0.00000 -0.00000 0.00000 -0.00000 2.10882 A59 2.10084 -0.00000 -0.00001 -0.00000 -0.00001 2.10083 A60 2.07352 0.00000 0.00001 0.00000 0.00002 2.07353 A61 2.09197 0.00000 -0.00000 0.00000 -0.00000 2.09197 A62 2.10264 0.00000 0.00000 0.00000 0.00000 2.10264 A63 2.08858 -0.00000 -0.00000 -0.00000 -0.00000 2.08857 A64 2.08975 -0.00000 0.00000 -0.00000 0.00000 2.08976 A65 2.09498 0.00000 -0.00000 0.00000 -0.00000 2.09498 A66 2.09845 0.00000 -0.00000 0.00000 -0.00000 2.09845 A67 2.09314 0.00000 -0.00000 0.00000 -0.00000 2.09314 A68 2.08780 -0.00000 0.00000 -0.00000 0.00000 2.08780 A69 2.10224 -0.00000 0.00000 -0.00000 0.00000 2.10224 A70 2.10760 -0.00000 -0.00000 -0.00000 -0.00000 2.10760 A71 2.07245 -0.00000 0.00001 -0.00000 0.00001 2.07246 A72 2.10313 0.00000 -0.00000 0.00000 -0.00000 2.10313 A73 3.14022 0.00000 -0.00000 -0.00000 -0.00001 3.14021 A74 3.14169 -0.00000 0.00024 -0.00051 -0.00027 3.14142 D1 -0.01340 0.00000 -0.00004 0.00011 0.00006 -0.01334 D2 3.07369 0.00000 -0.00001 0.00003 0.00002 3.07371 D3 0.00453 -0.00000 0.00003 -0.00011 -0.00008 0.00445 D4 3.13721 -0.00000 -0.00010 -0.00005 -0.00015 3.13706 D5 -2.98255 -0.00000 -0.00014 -0.00001 -0.00015 -2.98270 D6 -0.94236 -0.00000 -0.00015 -0.00003 -0.00018 -0.94255 D7 1.19714 -0.00000 -0.00013 -0.00001 -0.00015 1.19699 D8 0.00418 0.00000 0.00015 -0.00015 0.00000 0.00418 D9 3.13596 -0.00000 0.00000 -0.00001 -0.00001 3.13595 D10 -0.01362 0.00000 -0.00011 0.00012 0.00000 -0.01362 D11 3.13111 -0.00000 -0.00003 0.00004 0.00001 3.13112 D12 -0.01479 0.00000 0.00004 -0.00004 0.00000 -0.01479 D13 -3.02455 0.00000 0.00013 -0.00005 0.00008 -3.02447 D14 0.00660 -0.00000 -0.00012 0.00012 -0.00000 0.00659 D15 -3.12538 -0.00000 0.00002 -0.00001 0.00001 -3.12537 D16 0.01894 -0.00000 0.00005 -0.00005 -0.00000 0.01893 D17 -3.12562 -0.00000 -0.00003 0.00001 -0.00001 -3.12563 D18 3.01313 -0.00000 -0.00005 -0.00004 -0.00009 3.01305 D19 -0.13142 -0.00000 -0.00012 0.00003 -0.00009 -0.13152 D20 1.71290 0.00000 -0.00008 0.00003 -0.00005 1.71285 D21 -0.40257 0.00000 -0.00010 0.00004 -0.00006 -0.40263 D22 -2.48382 0.00000 -0.00008 0.00003 -0.00005 -2.48387 D23 -1.26784 -0.00000 0.00003 0.00001 0.00004 -1.26780 D24 2.89987 0.00000 0.00001 0.00003 0.00004 2.89991 D25 0.81863 0.00000 0.00003 0.00001 0.00004 0.81867 D26 0.01876 -0.00000 0.00004 -0.00007 -0.00003 0.01873 D27 -3.07021 0.00000 0.00001 0.00000 0.00001 -3.07020 D28 -0.01565 -0.00000 -0.00002 -0.00001 -0.00003 -0.01568 D29 3.13269 0.00000 0.00002 0.00002 0.00004 3.13273 D30 1.18983 -0.00000 -0.00001 -0.00003 -0.00004 1.18979 D31 -0.87801 0.00000 0.00000 -0.00001 -0.00000 -0.87802 D32 -2.98157 0.00000 0.00001 0.00000 0.00001 -2.98156 D33 -3.00402 -0.00000 0.00001 -0.00004 -0.00003 -3.00405 D34 1.21132 0.00000 0.00002 -0.00002 0.00000 1.21133 D35 -0.89223 0.00000 0.00002 -0.00001 0.00002 -0.89221 D36 -0.91461 -0.00000 -0.00000 -0.00003 -0.00003 -0.91464 D37 -2.98245 0.00000 0.00001 -0.00001 0.00000 -2.98245 D38 1.19718 0.00000 0.00002 0.00000 0.00002 1.19720 D39 -0.09326 0.00000 0.00000 0.00002 0.00003 -0.09323 D40 -3.10684 0.00000 -0.00003 0.00004 0.00001 -3.10684 D41 1.89845 0.00000 0.00002 -0.00000 0.00001 1.89847 D42 -1.11514 0.00000 -0.00002 0.00001 -0.00000 -1.11514 D43 -2.25983 -0.00000 -0.00002 -0.00001 -0.00003 -2.25986 D44 1.00976 -0.00000 -0.00005 0.00000 -0.00005 1.00971 D45 0.21427 0.00000 -0.00006 0.00009 0.00003 0.21429 D46 -2.94667 0.00000 -0.00005 0.00005 0.00001 -2.94666 D47 -1.81575 0.00000 -0.00008 0.00008 -0.00000 -1.81575 D48 1.30651 0.00000 -0.00007 0.00005 -0.00002 1.30649 D49 2.37030 0.00000 -0.00006 0.00010 0.00004 2.37034 D50 -0.79063 0.00000 -0.00005 0.00007 0.00002 -0.79061 D51 -3.03405 0.00000 0.00000 0.00001 0.00001 -3.03404 D52 0.03717 0.00000 0.00000 0.00001 0.00002 0.03719 D53 -0.01755 0.00000 0.00003 -0.00001 0.00003 -0.01752 D54 3.05367 0.00000 0.00004 -0.00001 0.00003 3.05371 D55 -0.00903 -0.00000 -0.00005 0.00001 -0.00004 -0.00907 D56 3.06713 -0.00000 0.00002 -0.00004 -0.00001 3.06712 D57 -3.02391 -0.00000 -0.00008 0.00003 -0.00005 -3.02396 D58 0.05225 -0.00000 -0.00001 -0.00002 -0.00003 0.05222 D59 -3.13562 0.00000 -0.00001 0.00000 -0.00000 -3.13562 D60 -0.04227 0.00000 -0.00003 0.00003 0.00000 -0.04227 D61 0.07440 0.00000 -0.00001 0.00000 -0.00001 0.07439 D62 -3.11544 0.00000 -0.00003 0.00003 -0.00000 -3.11544 D63 -3.12449 -0.00000 -0.00003 0.00001 -0.00002 -3.12452 D64 0.06654 -0.00000 -0.00001 -0.00001 -0.00002 0.06651 D65 0.06580 -0.00000 -0.00001 -0.00002 -0.00003 0.06578 D66 -3.02635 -0.00000 0.00001 -0.00004 -0.00003 -3.02638 D67 -0.03048 0.00000 0.00004 -0.00001 0.00003 -0.03045 D68 3.05929 0.00000 0.00002 0.00001 0.00003 3.05932 D69 3.04629 -0.00000 0.00005 -0.00002 0.00003 3.04631 D70 -0.02810 0.00000 -0.00003 0.00003 0.00000 -0.02810 D71 0.03916 0.00000 0.00000 0.00003 0.00003 0.03919 D72 3.12130 -0.00000 0.00004 -0.00005 -0.00001 3.12128 D73 -3.08347 0.00000 -0.00001 0.00006 0.00005 -3.08342 D74 -0.00133 -0.00000 0.00002 -0.00002 0.00000 -0.00132 D75 0.00516 0.00000 -0.00001 0.00009 0.00008 0.00524 D76 3.13960 0.00000 -0.00005 0.00006 0.00000 3.13961 D77 -3.12668 0.00000 0.00013 0.00003 0.00016 -3.12652 D78 0.00777 -0.00000 0.00009 -0.00001 0.00008 0.00785 D79 -3.10938 0.00000 0.00098 0.00012 0.00110 -3.10828 D80 0.03061 0.00000 0.00096 0.00012 0.00108 0.03168 D81 0.03969 0.00000 0.00102 0.00016 0.00118 0.04087 D82 -3.10351 0.00000 0.00100 0.00016 0.00116 -3.10235 D83 3.14144 0.00000 0.00001 0.00000 0.00002 3.14145 D84 0.00358 0.00000 0.00010 0.00002 0.00012 0.00370 D85 0.00144 0.00000 0.00004 0.00000 0.00004 0.00148 D86 -3.13642 0.00000 0.00013 0.00002 0.00014 -3.13627 D87 -3.14134 -0.00000 -0.00002 -0.00000 -0.00002 -3.14136 D88 0.00020 -0.00000 -0.00001 -0.00001 -0.00002 0.00019 D89 -0.00131 -0.00000 -0.00004 -0.00001 -0.00004 -0.00135 D90 3.14024 -0.00000 -0.00003 -0.00001 -0.00004 3.14020 D91 -0.00062 -0.00000 -0.00001 -0.00001 -0.00002 -0.00064 D92 -3.14076 0.00000 0.00002 0.00001 0.00002 -3.14073 D93 3.13729 -0.00000 -0.00010 -0.00002 -0.00012 3.13717 D94 -0.00284 -0.00000 -0.00007 -0.00001 -0.00008 -0.00292 D95 -0.00034 0.00000 -0.00002 0.00001 -0.00001 -0.00034 D96 -3.14092 0.00000 -0.00001 0.00003 0.00002 -3.14090 D97 3.13981 -0.00000 -0.00004 -0.00000 -0.00005 3.13976 D98 -0.00078 0.00000 -0.00004 0.00001 -0.00002 -0.00080 D99 0.00046 -0.00000 0.00002 -0.00001 0.00000 0.00047 D100 -3.14103 -0.00000 0.00001 -0.00000 0.00000 -3.14103 D101 3.14105 -0.00000 0.00001 -0.00003 -0.00002 3.14103 D102 -0.00045 -0.00000 -0.00000 -0.00002 -0.00002 -0.00047 D103 0.00037 0.00000 0.00001 0.00001 0.00002 0.00039 D104 -3.14117 0.00000 0.00001 0.00001 0.00002 -3.14116 D105 -3.14132 0.00000 0.00002 -0.00000 0.00002 -3.14130 D106 0.00032 0.00000 0.00002 -0.00000 0.00002 0.00034 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.004064 0.000006 NO RMS Displacement 0.000654 0.000004 NO Predicted change in Energy=-6.393208D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.206903 5.350488 7.782807 2 9 0 0.041434 7.359636 1.085683 3 9 0 2.843989 10.170886 4.826251 4 8 0 2.579520 5.935182 5.058111 5 1 0 1.628027 5.765563 5.066646 6 7 0 4.917448 6.183404 1.623883 7 7 0 4.778731 8.223381 2.625800 8 7 0 4.642872 7.223200 3.539802 9 7 0 1.787249 7.728779 8.793402 10 7 0 0.043108 9.114226 16.068748 11 6 0 4.944235 7.538710 1.503935 12 6 0 4.714952 6.024089 2.918554 13 6 0 4.294190 7.527055 4.904862 14 6 0 2.778394 7.336648 5.163102 15 6 0 1.981246 8.100445 4.056821 16 6 0 1.298806 7.382608 3.073041 17 6 0 0.701419 8.066061 2.022014 18 6 0 0.721797 9.461866 1.947315 19 6 0 1.426914 10.131164 2.916496 20 6 0 2.060418 9.488187 3.941731 21 6 0 2.390717 7.853367 6.489837 22 6 0 2.108303 7.132583 7.634914 23 6 0 1.825902 5.505117 9.429581 24 6 0 1.639219 6.841593 9.794578 25 6 0 1.298404 7.308502 11.141562 26 6 0 1.174551 6.418655 12.218598 27 6 0 0.852078 6.877426 13.484468 28 6 0 0.646093 8.248829 13.699169 29 6 0 0.768933 9.147322 12.627909 30 6 0 1.091587 8.677874 11.366344 31 6 0 0.314816 8.725192 15.000920 32 1 0 5.099365 8.042523 0.560058 33 1 0 4.617180 5.089630 3.451962 34 1 0 1.276904 6.299630 3.072499 35 1 0 0.150233 9.959618 1.166664 36 1 0 2.330869 8.930610 6.602898 37 1 0 1.745874 4.627201 10.056094 38 1 0 1.334286 5.354730 12.072729 39 1 0 0.758545 6.184246 14.313475 40 1 0 0.609818 10.207169 12.796045 41 1 0 1.189269 9.363953 10.532039 42 1 0 4.583420 8.558629 5.099057 43 1 0 4.836982 6.860020 5.580595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.319658 0.000000 3 F 5.690636 5.454290 0.000000 4 O 2.811527 4.924543 4.250281 0.000000 5 H 2.808009 4.572353 4.576377 0.966532 0.000000 6 N 6.780350 5.044670 5.518551 4.161904 4.779906 7 N 6.439141 5.055689 3.518236 3.998565 4.682471 8 N 5.238710 5.216756 3.685076 2.867345 3.680386 9 N 2.617953 7.911578 4.776911 4.218659 4.215243 10 N 9.354386 15.085450 11.634226 11.737710 11.609124 11 C 7.190656 4.923866 4.730451 4.560191 5.180173 12 C 5.514074 5.194696 4.933127 3.024182 3.769648 13 C 4.168546 5.718399 3.016472 2.344704 3.199602 14 C 3.336808 4.910888 2.854939 1.419395 1.949604 15 C 4.636395 3.624822 2.371301 2.459447 2.568304 16 C 5.209227 2.351829 3.638108 2.770519 2.587988 17 C 6.544277 1.345857 4.109092 4.157619 3.926917 18 C 7.291223 2.371640 3.646186 5.056252 4.920786 19 C 6.866166 3.599000 2.378412 4.849875 4.870531 20 C 5.647643 4.094391 1.364710 3.760268 3.912841 21 C 2.823112 5.913356 2.888576 2.401025 2.639336 22 C 1.790937 6.871385 4.202513 2.880231 2.948798 23 C 1.697332 8.731792 6.632990 4.456753 4.375178 24 C 2.567661 8.869393 6.100815 4.913235 4.848846 25 C 3.992546 10.134263 7.103889 6.366761 6.276457 26 C 4.677924 11.229924 8.456539 7.313020 7.196011 27 C 6.056074 12.434610 9.475195 8.653056 8.526316 28 C 6.770513 12.659238 9.340971 9.151994 9.036108 29 C 6.321290 11.702480 8.137531 8.420090 8.327486 30 C 5.015692 10.417896 6.933457 7.037763 6.961000 31 C 8.189614 13.984752 10.583508 10.572252 10.448623 32 H 8.232951 5.130817 5.274187 5.569827 6.127322 33 H 4.963235 5.629356 5.554461 2.728869 3.463975 34 H 4.894156 2.568548 4.529682 2.402557 2.094072 35 H 8.321497 2.603518 4.549014 6.102530 5.914713 36 H 3.771581 6.176499 2.226668 3.379465 3.587699 37 H 2.429717 9.530980 7.699972 5.233127 5.119018 38 H 4.377774 11.243055 8.830969 7.147895 7.024262 39 H 6.741107 13.299258 10.499991 9.436088 9.297050 40 H 7.160348 12.064994 8.277104 9.055674 8.972637 41 H 4.970086 9.724631 5.995436 6.607054 6.558310 42 H 4.810666 6.178542 2.387345 3.301479 4.066524 43 H 3.747765 6.591747 3.937371 2.494885 3.429195 6 7 8 9 10 6 N 0.000000 7 N 2.276969 0.000000 8 N 2.197115 1.361698 0.000000 9 N 7.974230 6.872621 6.000875 0.000000 10 N 15.524273 14.280497 13.479921 7.608689 0.000000 11 C 1.360867 1.324668 2.082096 7.946006 15.447882 12 C 1.320060 2.219608 1.352410 6.781686 14.293449 13 C 3.599816 2.431826 1.441282 4.631003 12.050857 14 C 4.293203 3.350454 2.474722 3.783546 11.383088 15 C 4.267964 3.144655 2.849758 4.755099 12.209444 16 C 4.078323 3.607880 3.380244 5.751604 13.170561 17 C 4.634416 4.124776 4.306872 6.866184 14.101162 18 C 5.334455 4.295683 4.787741 7.141966 14.142006 19 C 5.425817 3.867663 4.380315 6.359192 13.263892 20 C 4.945365 3.274238 3.458436 5.168060 12.299346 21 C 5.731549 4.557445 3.764574 2.384556 9.942664 22 C 6.702592 5.780333 4.816865 1.341872 8.906261 23 C 8.422984 7.899342 6.751046 2.313199 7.764185 24 C 8.828379 7.947154 6.949085 1.345870 6.861314 25 C 10.244489 9.244885 8.305389 2.435048 5.395699 26 C 11.238888 10.405235 9.380726 3.718035 4.834245 27 C 12.557165 11.625011 10.648289 4.858544 3.512294 28 C 12.973935 11.819427 10.965349 5.063520 2.593725 29 C 12.127801 10.815467 10.064955 4.213392 3.516716 30 C 10.759886 9.497300 8.716792 2.829268 4.837594 31 C 14.373240 13.165180 12.342822 6.457103 1.168516 32 H 2.149684 2.098286 3.123868 8.880118 16.347285 33 H 2.151366 3.244849 2.135532 6.595802 14.010810 34 H 3.919893 4.020341 3.521518 5.918754 13.354650 35 H 6.098786 5.154278 5.770925 8.113174 14.926428 36 H 6.247249 4.723294 4.200376 2.556996 9.740117 37 H 9.142365 8.794317 7.589062 3.349013 7.693167 38 H 11.077190 10.456473 9.340704 4.073729 5.636410 39 H 13.353735 12.526840 11.499541 5.823660 3.489644 40 H 12.631847 11.169115 10.528419 4.852825 3.496608 41 H 10.167126 8.757497 8.087124 2.460535 5.659611 42 H 4.222571 2.503506 2.053821 4.706953 11.885169 43 H 4.014954 3.254683 2.081925 4.514172 11.750065 11 12 13 14 15 11 C 0.000000 12 C 2.085136 0.000000 13 C 3.462513 2.526138 0.000000 14 C 4.256899 3.242077 1.549381 0.000000 15 C 3.951212 3.616636 2.529359 1.562910 0.000000 16 C 3.971852 3.679605 3.514080 2.561181 1.396008 17 C 4.306738 4.591501 4.637817 3.835662 2.404076 18 C 4.660911 5.357882 5.025193 4.368915 2.808860 19 C 4.592134 5.261109 4.353879 3.831848 2.394044 20 C 4.249672 4.482568 3.124643 2.576112 1.394755 21 C 5.610586 4.637067 2.498366 1.475642 2.479573 22 C 6.767300 5.501585 3.519502 2.569148 3.708861 23 C 8.756447 7.142088 5.536584 4.739683 5.968786 24 C 8.952311 7.576818 5.606073 4.795141 5.884178 25 C 10.306742 8.996687 6.922350 6.158990 7.161494 26 C 11.413546 9.958963 8.028164 7.293494 8.372202 27 C 12.677390 11.282222 9.267135 8.553755 9.573470 28 C 12.949981 11.735704 9.548267 8.845520 9.735477 29 C 11.990144 10.936051 8.642809 7.939762 8.719472 30 C 10.649305 9.567472 7.302862 6.566919 7.386071 31 C 14.318096 13.139282 10.917936 10.236208 11.087858 32 H 1.081109 3.127995 4.448745 5.203189 4.685442 33 H 3.146389 1.080416 2.855921 3.370196 4.047099 34 H 4.176724 3.452505 3.737397 2.774976 2.169775 35 H 5.381171 6.276477 6.088010 5.455154 3.893859 36 H 5.896311 5.263659 2.950919 2.194085 2.700725 37 H 9.583622 7.855648 6.437256 5.687581 6.936145 38 H 11.379846 9.781404 8.053468 7.331875 8.497781 39 H 13.543961 12.063293 10.140312 9.441248 10.505511 40 H 12.386266 11.485431 9.111990 8.438272 9.093576 41 H 9.946755 9.030520 6.684299 5.954895 6.644706 42 H 3.754374 3.346011 1.088811 2.180701 2.840333 43 H 4.134160 2.792873 1.093697 2.153894 3.466377 16 17 18 19 20 16 C 0.000000 17 C 1.388754 0.000000 18 C 2.433826 1.397951 0.000000 19 C 2.755990 2.364549 1.372756 0.000000 20 C 2.401695 2.748570 2.402144 1.365964 0.000000 21 C 3.617787 4.781257 5.099712 4.345808 3.045419 22 C 4.639880 5.861345 6.300535 5.631985 4.380727 23 C 6.648940 7.918014 8.535761 7.998737 6.785008 24 C 6.751862 7.924112 8.323883 7.627213 6.437211 25 C 8.068862 9.170412 9.460636 8.696876 7.561036 26 C 9.197057 10.339639 10.722190 10.018758 8.872052 27 C 10.433245 11.524904 11.823798 11.072457 9.966945 28 C 10.681338 11.678717 11.814536 10.973555 9.936997 29 C 9.730903 10.661083 10.685328 9.783273 8.788276 30 C 8.396400 9.372463 9.458832 8.580469 7.531276 31 C 12.043466 13.001382 13.080708 12.216662 11.222074 32 H 4.603783 4.634630 4.806466 4.837574 4.770834 33 H 4.051288 5.122214 6.046025 5.990125 5.111185 34 H 1.083199 2.134240 3.402046 3.837642 3.396521 35 H 3.405066 2.149648 1.088053 2.172844 3.401772 36 H 3.990158 4.938326 4.954372 3.980958 2.732370 37 H 7.520317 8.801312 9.496053 9.020489 7.817516 38 H 9.225396 10.429224 10.943843 10.327609 9.150183 39 H 11.317037 12.434811 12.793203 12.079571 10.962845 40 H 10.148382 10.985103 10.874877 9.913572 9.001113 41 H 7.718444 8.622242 8.597999 7.657779 6.648796 42 H 4.034409 4.978027 5.065712 4.147285 2.927288 43 H 4.368022 5.587569 6.074954 5.424609 4.159620 21 22 23 24 25 21 C 0.000000 22 C 1.382205 0.000000 23 C 3.804654 2.439103 0.000000 24 C 3.536913 2.229095 1.397942 0.000000 25 C 4.809217 3.603257 2.541915 1.465784 0.000000 26 C 6.029607 4.731991 3.006231 2.504129 1.402559 27 C 7.228052 5.988363 4.390180 3.773084 2.423684 28 C 7.427959 6.337133 5.210498 4.267603 2.801977 29 C 6.479230 5.548250 4.961062 3.755202 2.422978 30 C 5.113499 4.164758 3.789018 2.478361 1.403025 31 C 8.803862 7.746680 6.609999 5.692801 4.227186 32 H 6.521873 7.734858 9.788893 9.934345 11.267401 33 H 4.671623 5.288214 6.610279 7.222632 8.664157 34 H 3.915721 4.711758 6.430018 6.753617 8.131916 35 H 6.147539 7.325601 9.535525 9.294087 10.384859 36 H 1.084812 2.085065 4.469802 3.876751 4.929167 37 H 4.852027 3.502914 1.081508 2.232331 2.927088 38 H 6.207086 4.842939 2.692681 2.737465 2.164620 39 H 8.164513 6.879271 5.045086 4.650604 3.408289 40 H 6.962775 6.191592 5.909419 4.625534 3.407893 41 H 4.479369 3.770540 4.063414 2.666196 2.146698 42 H 2.690652 3.819736 5.973381 5.802108 6.990423 43 H 2.792431 3.426398 5.071199 5.289961 6.606590 26 27 28 29 30 26 C 0.000000 27 C 1.384517 0.000000 28 C 2.412653 1.403308 0.000000 29 C 2.788850 2.427558 1.403559 0.000000 30 C 2.416048 2.790238 2.413424 1.384208 0.000000 31 C 3.714912 2.450003 1.425210 2.452672 3.716955 32 H 12.408169 13.654204 13.874813 12.868809 11.543040 33 H 9.511672 10.863857 11.434829 10.745783 9.377779 34 H 9.147445 10.436638 10.822357 9.983648 8.630078 35 H 11.650445 12.716949 12.658450 11.506639 10.322911 36 H 6.259638 7.332012 7.325323 6.227950 4.928500 37 H 2.865683 4.197158 5.253352 5.291516 4.307296 38 H 1.085693 2.131698 3.390387 3.874481 3.406048 39 H 2.148609 1.084665 2.156970 3.408968 3.874878 40 H 3.873655 3.408784 2.156860 1.084833 2.148229 41 H 3.394036 3.874707 3.401361 2.148553 1.084580 42 H 8.178492 9.330835 9.463638 8.460524 7.175375 43 H 7.594161 8.851609 9.241406 8.452538 7.127936 31 32 33 34 35 31 C 0.000000 32 H 15.228146 0.000000 33 H 12.849361 4.161152 0.000000 34 H 12.210495 4.895022 3.572889 0.000000 35 H 13.890196 5.342015 6.992352 4.277512 0.000000 36 H 8.639065 6.705906 5.468889 4.527318 5.946988 37 H 6.579724 10.634144 7.216148 7.196357 10.488218 38 H 4.579698 12.407322 9.228504 9.049876 11.897446 39 H 2.669435 14.541403 11.578416 11.253513 13.691680 40 H 2.672968 13.212157 11.382444 10.500533 11.641091 41 H 4.598215 10.792378 8.952536 8.064892 9.441644 42 H 10.784044 4.597290 3.840315 4.488101 6.089304 43 H 10.614677 5.164586 2.777350 4.390756 7.145342 36 37 38 39 40 36 H 0.000000 37 H 5.548524 0.000000 38 H 6.610533 2.183007 0.000000 39 H 8.334730 4.639451 2.457747 0.000000 40 H 6.553372 6.319335 4.959254 4.302165 0.000000 41 H 4.114509 4.793032 4.297514 4.959367 2.484451 42 H 2.733842 6.933975 8.333903 10.255382 8.817642 43 H 3.407792 5.879671 7.528783 9.661962 9.007499 41 42 43 41 H 0.000000 42 H 6.456477 0.000000 43 H 6.640202 1.783660 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3460278 0.0570044 0.0542731 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2810.0506380027 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-28350.chk" B after Tr= -0.000916 0.000507 -0.000268 Rot= 1.000000 -0.000008 0.000003 0.000035 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36813027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2145. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2156 445. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2145. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1102 489. Error on total polarization charges = 0.00474 SCF Done: E(RM06L) = -1754.60264450 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000104 -0.000003809 -0.000006554 2 9 0.000002442 -0.000001375 0.000001895 3 9 0.000007653 0.000006572 0.000007065 4 8 -0.000001205 -0.000004152 0.000000220 5 1 0.000005988 -0.000000389 0.000003671 6 7 0.000001810 0.000000032 0.000010302 7 7 0.000001218 0.000005683 0.000001568 8 7 -0.000004305 0.000002276 0.000002388 9 7 -0.000002253 0.000000611 0.000003130 10 7 0.000003295 0.000003017 0.000000379 11 6 0.000001435 -0.000003163 0.000001699 12 6 0.000002829 -0.000007836 -0.000007026 13 6 0.000006598 0.000001512 -0.000001674 14 6 0.000000501 -0.000001749 -0.000006799 15 6 0.000004029 -0.000001772 0.000002441 16 6 0.000001609 -0.000004687 -0.000000335 17 6 -0.000001320 -0.000004109 -0.000003045 18 6 -0.000001426 -0.000001020 -0.000001077 19 6 0.000002897 -0.000002698 0.000002021 20 6 -0.000014665 -0.000006695 -0.000016399 21 6 -0.000003118 0.000008345 0.000009506 22 6 0.000003976 0.000001047 -0.000002293 23 6 0.000001277 -0.000000789 0.000009733 24 6 0.000001469 0.000001561 -0.000007448 25 6 -0.000000641 -0.000003575 0.000000496 26 6 -0.000001628 0.000001053 0.000002940 27 6 0.000000687 -0.000003167 -0.000002153 28 6 0.000002178 0.000006227 0.000005822 29 6 -0.000000702 0.000000867 -0.000005232 30 6 -0.000004581 0.000008984 0.000002095 31 6 -0.000015384 -0.000001511 -0.000006642 32 1 0.000000550 -0.000000749 0.000004443 33 1 0.000002996 0.000002129 -0.000001946 34 1 0.000003959 0.000000471 0.000001178 35 1 0.000001949 -0.000005157 -0.000000552 36 1 -0.000003055 -0.000003905 -0.000001920 37 1 0.000001425 0.000003642 -0.000000194 38 1 0.000000074 0.000003363 0.000000793 39 1 -0.000000480 0.000003339 -0.000001643 40 1 -0.000002895 -0.000000591 -0.000001831 41 1 -0.000002348 -0.000001669 0.000000800 42 1 -0.000002757 0.000000465 0.000000399 43 1 0.000000025 0.000003374 -0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016399 RMS 0.000004352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013727 RMS 0.000002436 Search for a local minimum. Step number 15 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 DE= -3.66D-09 DEPred=-6.39D-09 R= 5.73D-01 Trust test= 5.73D-01 RLast= 2.34D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 -1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00082 0.00570 0.00634 0.01014 0.01164 Eigenvalues --- 0.01295 0.01539 0.01574 0.01695 0.01793 Eigenvalues --- 0.01811 0.01831 0.01997 0.02039 0.02046 Eigenvalues --- 0.02090 0.02116 0.02126 0.02136 0.02169 Eigenvalues --- 0.02173 0.02191 0.02196 0.02205 0.02213 Eigenvalues --- 0.02232 0.02267 0.02298 0.02313 0.02388 Eigenvalues --- 0.02462 0.02465 0.02488 0.03500 0.04594 Eigenvalues --- 0.05130 0.05505 0.06113 0.07079 0.07295 Eigenvalues --- 0.08237 0.08456 0.09388 0.12756 0.14863 Eigenvalues --- 0.15775 0.15941 0.15982 0.15997 0.16001 Eigenvalues --- 0.16003 0.16010 0.16031 0.16046 0.16133 Eigenvalues --- 0.17163 0.17899 0.20838 0.22061 0.22515 Eigenvalues --- 0.22957 0.23283 0.23621 0.23657 0.23920 Eigenvalues --- 0.24014 0.24279 0.24927 0.24946 0.24978 Eigenvalues --- 0.25012 0.25392 0.25499 0.26122 0.26579 Eigenvalues --- 0.26639 0.28650 0.31951 0.33204 0.34096 Eigenvalues --- 0.34389 0.34680 0.34848 0.35030 0.35065 Eigenvalues --- 0.35140 0.35185 0.35310 0.35449 0.35624 Eigenvalues --- 0.35810 0.36241 0.37488 0.37783 0.39144 Eigenvalues --- 0.40303 0.41099 0.41445 0.42003 0.42332 Eigenvalues --- 0.43844 0.44285 0.44503 0.45199 0.45566 Eigenvalues --- 0.46187 0.46628 0.46703 0.48367 0.49202 Eigenvalues --- 0.49328 0.50748 0.51168 0.51293 0.52286 Eigenvalues --- 0.53123 0.53816 0.54709 0.55699 0.57633 Eigenvalues --- 0.59218 0.70091 1.22464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.14454450D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.08277 -0.08277 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016500 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38438 0.00000 -0.00000 0.00001 0.00001 3.38439 R2 3.20749 0.00000 0.00000 0.00001 0.00001 3.20750 R3 2.54330 -0.00000 0.00000 0.00000 0.00000 2.54330 R4 2.57893 0.00001 -0.00000 0.00001 0.00001 2.57894 R5 1.82648 -0.00000 0.00000 -0.00000 -0.00000 1.82648 R6 2.68227 0.00000 -0.00000 -0.00001 -0.00001 2.68226 R7 2.57167 -0.00000 -0.00000 -0.00000 -0.00000 2.57166 R8 2.49455 -0.00001 0.00000 -0.00001 -0.00001 2.49454 R9 2.57324 -0.00000 -0.00000 -0.00000 -0.00000 2.57323 R10 2.50326 -0.00000 0.00000 -0.00000 -0.00000 2.50326 R11 2.55568 0.00001 -0.00000 0.00001 0.00001 2.55569 R12 2.72363 -0.00001 0.00000 -0.00001 -0.00001 2.72362 R13 2.53577 0.00000 0.00000 0.00000 0.00000 2.53577 R14 2.54333 -0.00000 0.00000 -0.00000 -0.00000 2.54332 R15 2.20817 0.00000 -0.00000 -0.00000 -0.00000 2.20817 R16 2.04300 -0.00000 0.00000 -0.00000 -0.00000 2.04300 R17 2.04169 -0.00000 0.00000 -0.00000 -0.00000 2.04169 R18 2.92791 -0.00000 0.00000 -0.00000 0.00000 2.92791 R19 2.05755 -0.00000 0.00000 -0.00000 -0.00000 2.05755 R20 2.06679 -0.00000 0.00000 -0.00000 -0.00000 2.06679 R21 2.95347 -0.00000 0.00000 0.00000 0.00000 2.95348 R22 2.78856 0.00000 -0.00000 0.00001 0.00001 2.78856 R23 2.63807 -0.00000 -0.00000 -0.00000 -0.00000 2.63807 R24 2.63570 0.00000 -0.00000 -0.00000 -0.00000 2.63570 R25 2.62436 0.00000 -0.00000 0.00000 0.00000 2.62437 R26 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R27 2.64174 0.00000 -0.00000 -0.00000 -0.00000 2.64174 R28 2.59413 -0.00000 -0.00000 -0.00000 -0.00000 2.59413 R29 2.05612 -0.00000 0.00000 -0.00000 -0.00000 2.05612 R30 2.58130 -0.00001 0.00000 -0.00000 -0.00000 2.58129 R31 2.61199 -0.00000 0.00000 -0.00000 -0.00000 2.61199 R32 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.04999 R33 2.64173 -0.00000 -0.00000 -0.00000 -0.00000 2.64173 R34 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R35 2.76993 0.00000 -0.00000 0.00000 0.00000 2.76993 R36 2.65045 -0.00000 0.00000 -0.00000 -0.00000 2.65045 R37 2.65133 0.00000 -0.00000 0.00000 0.00000 2.65134 R38 2.61636 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R39 2.05166 -0.00000 0.00000 -0.00000 -0.00000 2.05166 R40 2.65187 0.00000 -0.00000 0.00000 0.00000 2.65187 R41 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R42 2.65234 0.00000 -0.00000 0.00000 0.00000 2.65234 R43 2.69326 -0.00000 0.00000 -0.00000 -0.00000 2.69325 R44 2.61577 -0.00000 0.00000 -0.00000 -0.00000 2.61577 R45 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05004 R46 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 A1 1.54790 -0.00000 0.00000 -0.00000 -0.00000 1.54790 A2 1.88657 -0.00000 0.00000 -0.00000 -0.00000 1.88657 A3 1.78202 0.00000 -0.00000 0.00000 0.00000 1.78203 A4 1.77347 -0.00000 0.00000 -0.00001 -0.00001 1.77346 A5 1.91516 0.00000 -0.00000 0.00001 0.00001 1.91517 A6 2.10019 -0.00001 0.00000 -0.00001 -0.00001 2.10018 A7 2.25866 0.00000 -0.00000 0.00000 0.00000 2.25867 A8 1.95591 -0.00000 0.00000 -0.00000 -0.00000 1.95590 A9 2.02377 0.00000 0.00000 0.00000 0.00000 2.02378 A10 2.14586 -0.00000 -0.00000 0.00000 0.00000 2.14586 A11 2.11351 -0.00000 0.00000 -0.00001 -0.00001 2.11350 A12 1.93018 -0.00000 0.00000 -0.00001 -0.00001 1.93017 A13 2.21740 -0.00000 0.00000 -0.00000 -0.00000 2.21739 A14 2.13560 0.00000 -0.00000 0.00001 0.00001 2.13562 A15 1.94833 -0.00000 0.00000 -0.00001 -0.00001 1.94832 A16 1.88010 0.00000 -0.00000 0.00000 0.00000 1.88011 A17 1.91402 0.00000 -0.00000 0.00000 0.00000 1.91402 A18 1.92472 -0.00000 -0.00000 -0.00001 -0.00001 1.92471 A19 1.88347 0.00000 -0.00000 0.00001 0.00000 1.88348 A20 1.91325 -0.00000 0.00000 0.00001 0.00001 1.91326 A21 1.81944 0.00000 0.00000 -0.00001 -0.00001 1.81943 A22 1.93768 0.00000 -0.00000 0.00001 0.00001 1.93769 A23 1.95566 -0.00000 0.00000 -0.00000 0.00000 1.95567 A24 1.89753 -0.00000 -0.00000 -0.00002 -0.00002 1.89751 A25 1.94319 0.00000 -0.00000 -0.00000 -0.00001 1.94318 A26 1.90846 0.00000 0.00000 0.00001 0.00002 1.90848 A27 2.09077 0.00000 -0.00000 -0.00000 -0.00001 2.09076 A28 2.11262 0.00000 -0.00000 0.00000 -0.00000 2.11262 A29 2.07284 -0.00000 0.00000 0.00000 0.00000 2.07285 A30 2.08353 -0.00000 -0.00000 -0.00000 -0.00000 2.08352 A31 2.12273 -0.00000 -0.00000 -0.00001 -0.00001 2.12272 A32 2.07483 0.00000 0.00000 0.00001 0.00001 2.07484 A33 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A34 2.08755 -0.00000 -0.00000 -0.00000 -0.00001 2.08754 A35 2.12415 0.00000 0.00000 0.00000 0.00000 2.12416 A36 2.04493 0.00000 -0.00000 -0.00000 -0.00000 2.04493 A37 2.07996 -0.00000 0.00000 0.00000 0.00000 2.07996 A38 2.15715 0.00000 -0.00000 0.00000 0.00000 2.15715 A39 2.13960 -0.00000 0.00000 -0.00000 0.00000 2.13960 A40 2.06786 -0.00000 0.00000 -0.00000 0.00000 2.06786 A41 2.11446 -0.00000 0.00000 -0.00000 -0.00000 2.11446 A42 2.09897 0.00000 -0.00000 0.00000 -0.00000 2.09897 A43 2.23435 -0.00001 0.00000 -0.00003 -0.00002 2.23433 A44 2.04420 0.00000 -0.00000 0.00001 0.00001 2.04421 A45 2.00449 0.00001 -0.00000 0.00001 0.00001 2.00450 A46 1.96491 0.00000 -0.00000 0.00000 0.00000 1.96491 A47 2.18470 -0.00000 0.00000 -0.00001 -0.00001 2.18469 A48 2.13225 0.00000 -0.00000 0.00000 0.00000 2.13225 A49 1.95023 -0.00000 -0.00000 -0.00000 -0.00000 1.95022 A50 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A51 2.23309 -0.00000 -0.00000 -0.00000 -0.00000 2.23309 A52 2.00567 0.00000 0.00000 0.00001 0.00001 2.00567 A53 2.09346 0.00000 0.00000 -0.00000 0.00000 2.09346 A54 2.18403 -0.00000 -0.00000 -0.00001 -0.00001 2.18403 A55 2.12246 -0.00000 -0.00000 -0.00000 -0.00000 2.12246 A56 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A57 2.07508 -0.00000 0.00000 -0.00000 -0.00000 2.07508 A58 2.10882 0.00000 -0.00000 0.00000 0.00000 2.10882 A59 2.10083 -0.00000 -0.00000 -0.00000 -0.00000 2.10082 A60 2.07353 -0.00000 0.00000 0.00000 0.00000 2.07353 A61 2.09197 0.00000 -0.00000 0.00000 0.00000 2.09197 A62 2.10264 -0.00000 0.00000 -0.00000 -0.00000 2.10264 A63 2.08857 -0.00000 -0.00000 -0.00000 -0.00000 2.08857 A64 2.08976 -0.00000 0.00000 -0.00000 -0.00000 2.08976 A65 2.09498 -0.00000 -0.00000 0.00000 0.00000 2.09498 A66 2.09845 0.00000 -0.00000 0.00000 0.00000 2.09845 A67 2.09314 0.00000 -0.00000 0.00000 0.00000 2.09315 A68 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A69 2.10224 -0.00000 0.00000 -0.00000 -0.00000 2.10224 A70 2.10760 -0.00000 -0.00000 -0.00000 -0.00000 2.10760 A71 2.07246 -0.00000 0.00000 -0.00000 -0.00000 2.07246 A72 2.10313 0.00000 -0.00000 0.00000 0.00000 2.10313 A73 3.14021 0.00000 -0.00000 0.00000 0.00000 3.14021 A74 3.14142 0.00001 -0.00002 0.00031 0.00029 3.14171 D1 -0.01334 -0.00000 0.00001 -0.00002 -0.00002 -0.01336 D2 3.07371 -0.00000 0.00000 -0.00004 -0.00004 3.07368 D3 0.00445 0.00000 -0.00001 0.00002 0.00001 0.00446 D4 3.13706 0.00000 -0.00001 0.00001 -0.00001 3.13705 D5 -2.98270 -0.00000 -0.00001 -0.00015 -0.00016 -2.98286 D6 -0.94255 -0.00000 -0.00002 -0.00017 -0.00018 -0.94273 D7 1.19699 -0.00000 -0.00001 -0.00014 -0.00015 1.19684 D8 0.00418 0.00000 0.00000 -0.00001 -0.00001 0.00417 D9 3.13595 0.00000 -0.00000 -0.00000 -0.00000 3.13595 D10 -0.01362 -0.00000 0.00000 0.00001 0.00001 -0.01361 D11 3.13112 -0.00000 0.00000 0.00001 0.00001 3.13112 D12 -0.01479 -0.00000 0.00000 -0.00000 -0.00000 -0.01479 D13 -3.02447 -0.00000 0.00001 -0.00001 -0.00001 -3.02447 D14 0.00659 -0.00000 -0.00000 0.00001 0.00001 0.00660 D15 -3.12537 -0.00000 0.00000 -0.00000 -0.00000 -3.12538 D16 0.01893 0.00000 -0.00000 -0.00001 -0.00001 0.01893 D17 -3.12563 0.00000 -0.00000 -0.00000 -0.00000 -3.12563 D18 3.01305 0.00000 -0.00001 0.00001 -0.00000 3.01305 D19 -0.13152 0.00000 -0.00001 0.00001 0.00000 -0.13152 D20 1.71285 0.00000 -0.00000 0.00005 0.00005 1.71289 D21 -0.40263 0.00000 -0.00000 0.00007 0.00006 -0.40257 D22 -2.48387 0.00000 -0.00000 0.00005 0.00005 -2.48382 D23 -1.26780 -0.00000 0.00000 0.00004 0.00004 -1.26776 D24 2.89991 0.00000 0.00000 0.00005 0.00006 2.89997 D25 0.81867 -0.00000 0.00000 0.00004 0.00004 0.81871 D26 0.01873 0.00000 -0.00000 0.00002 0.00002 0.01875 D27 -3.07020 0.00000 0.00000 0.00003 0.00004 -3.07016 D28 -0.01568 -0.00000 -0.00000 -0.00001 -0.00001 -0.01569 D29 3.13273 -0.00000 0.00000 -0.00001 -0.00000 3.13273 D30 1.18979 0.00000 -0.00000 -0.00000 -0.00001 1.18979 D31 -0.87802 0.00000 -0.00000 -0.00001 -0.00001 -0.87802 D32 -2.98156 -0.00000 0.00000 -0.00001 -0.00001 -2.98157 D33 -3.00405 0.00000 -0.00000 -0.00001 -0.00001 -3.00406 D34 1.21133 -0.00000 0.00000 -0.00001 -0.00001 1.21131 D35 -0.89221 -0.00000 0.00000 -0.00002 -0.00002 -0.89223 D36 -0.91464 0.00000 -0.00000 -0.00001 -0.00001 -0.91464 D37 -2.98245 -0.00000 0.00000 -0.00001 -0.00001 -2.98246 D38 1.19720 -0.00000 0.00000 -0.00001 -0.00001 1.19719 D39 -0.09323 0.00000 0.00000 0.00001 0.00001 -0.09322 D40 -3.10684 0.00000 0.00000 0.00003 0.00003 -3.10681 D41 1.89847 -0.00000 0.00000 -0.00000 -0.00000 1.89846 D42 -1.11514 0.00000 -0.00000 0.00002 0.00002 -1.11512 D43 -2.25986 0.00000 -0.00000 -0.00001 -0.00001 -2.25988 D44 1.00971 0.00000 -0.00000 0.00001 0.00001 1.00972 D45 0.21429 -0.00000 0.00000 0.00009 0.00009 0.21439 D46 -2.94666 -0.00000 0.00000 0.00007 0.00007 -2.94658 D47 -1.81575 0.00000 -0.00000 0.00010 0.00010 -1.81565 D48 1.30649 0.00000 -0.00000 0.00008 0.00008 1.30657 D49 2.37034 0.00000 0.00000 0.00012 0.00012 2.37046 D50 -0.79061 0.00000 0.00000 0.00010 0.00010 -0.79051 D51 -3.03404 0.00000 0.00000 0.00002 0.00002 -3.03403 D52 0.03719 0.00000 0.00000 0.00002 0.00002 0.03721 D53 -0.01752 -0.00000 0.00000 -0.00001 -0.00000 -0.01753 D54 3.05371 -0.00000 0.00000 -0.00001 -0.00000 3.05370 D55 -0.00907 0.00000 -0.00000 -0.00001 -0.00001 -0.00908 D56 3.06712 -0.00000 -0.00000 -0.00005 -0.00005 3.06707 D57 -3.02396 0.00000 -0.00000 0.00002 0.00001 -3.02395 D58 0.05222 -0.00000 -0.00000 -0.00002 -0.00003 0.05220 D59 -3.13562 0.00000 -0.00000 0.00001 0.00001 -3.13561 D60 -0.04227 0.00000 0.00000 0.00003 0.00003 -0.04224 D61 0.07439 0.00000 -0.00000 0.00001 0.00001 0.07440 D62 -3.11544 0.00000 -0.00000 0.00003 0.00003 -3.11541 D63 -3.12452 0.00000 -0.00000 -0.00000 -0.00000 -3.12452 D64 0.06651 -0.00000 -0.00000 -0.00003 -0.00003 0.06648 D65 0.06578 -0.00000 -0.00000 -0.00002 -0.00002 0.06575 D66 -3.02638 -0.00000 -0.00000 -0.00005 -0.00005 -3.02643 D67 -0.03045 -0.00000 0.00000 -0.00001 -0.00001 -0.03046 D68 3.05932 0.00000 0.00000 0.00002 0.00002 3.05934 D69 3.04631 -0.00000 0.00000 -0.00001 -0.00001 3.04631 D70 -0.02810 0.00000 0.00000 0.00003 0.00003 -0.02807 D71 0.03919 -0.00000 0.00000 -0.00003 -0.00003 0.03916 D72 3.12128 -0.00000 -0.00000 -0.00005 -0.00005 3.12124 D73 -3.08342 -0.00000 0.00000 -0.00001 -0.00001 -3.08343 D74 -0.00132 -0.00000 0.00000 -0.00003 -0.00003 -0.00135 D75 0.00524 -0.00000 0.00001 -0.00001 -0.00001 0.00523 D76 3.13961 -0.00000 0.00000 -0.00001 -0.00001 3.13960 D77 -3.12652 0.00000 0.00001 0.00000 0.00002 -3.12650 D78 0.00785 0.00000 0.00001 0.00000 0.00001 0.00786 D79 -3.10828 0.00000 0.00009 0.00000 0.00010 -3.10819 D80 0.03168 0.00000 0.00009 0.00000 0.00009 0.03177 D81 0.04087 0.00000 0.00010 0.00000 0.00010 0.04097 D82 -3.10235 0.00000 0.00010 0.00000 0.00010 -3.10225 D83 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D84 0.00370 -0.00000 0.00001 -0.00000 0.00001 0.00371 D85 0.00148 -0.00000 0.00000 -0.00000 0.00000 0.00148 D86 -3.13627 0.00000 0.00001 -0.00000 0.00001 -3.13626 D87 -3.14136 0.00000 -0.00000 0.00000 0.00000 -3.14136 D88 0.00019 0.00000 -0.00000 0.00000 0.00000 0.00019 D89 -0.00135 0.00000 -0.00000 0.00000 -0.00000 -0.00135 D90 3.14020 -0.00000 -0.00000 -0.00000 -0.00000 3.14019 D91 -0.00064 0.00000 -0.00000 0.00000 0.00000 -0.00064 D92 -3.14073 -0.00000 0.00000 -0.00000 0.00000 -3.14073 D93 3.13717 0.00000 -0.00001 0.00000 -0.00001 3.13716 D94 -0.00292 -0.00000 -0.00001 -0.00000 -0.00001 -0.00293 D95 -0.00034 -0.00000 -0.00000 -0.00001 -0.00001 -0.00035 D96 -3.14090 -0.00000 0.00000 -0.00001 -0.00001 -3.14092 D97 3.13976 -0.00000 -0.00000 -0.00000 -0.00000 3.13976 D98 -0.00080 -0.00000 -0.00000 -0.00001 -0.00001 -0.00081 D99 0.00047 0.00000 0.00000 0.00001 0.00001 0.00047 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 3.14103 0.00000 -0.00000 0.00001 0.00001 3.14104 D102 -0.00047 0.00000 -0.00000 0.00001 0.00001 -0.00047 D103 0.00039 -0.00000 0.00000 -0.00001 -0.00000 0.00039 D104 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D105 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14129 D106 0.00034 0.00000 0.00000 0.00000 0.00000 0.00035 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000763 0.000006 NO RMS Displacement 0.000165 0.000004 NO Predicted change in Energy=-3.774863D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.206881 5.350524 7.782788 2 9 0 0.041575 7.359701 1.085499 3 9 0 2.843992 10.170904 4.826208 4 8 0 2.579379 5.935211 5.058110 5 1 0 1.627886 5.765595 5.066751 6 7 0 4.917407 6.183346 1.623989 7 7 0 4.778768 8.223336 2.625895 8 7 0 4.642804 7.223161 3.539887 9 7 0 1.787130 7.728799 8.793395 10 7 0 0.043423 9.114172 16.068857 11 6 0 4.944289 7.538649 1.504043 12 6 0 4.714843 6.024039 2.918646 13 6 0 4.294078 7.527046 4.904925 14 6 0 2.778266 7.336670 5.163097 15 6 0 1.981209 8.100484 4.056759 16 6 0 1.298814 7.382653 3.072944 17 6 0 0.701529 8.066112 2.021863 18 6 0 0.721994 9.461913 1.947121 19 6 0 1.427070 10.131199 2.916339 20 6 0 2.060447 9.488219 3.941649 21 6 0 2.390546 7.853408 6.489816 22 6 0 2.108184 7.132616 7.634899 23 6 0 1.825949 5.505140 9.429584 24 6 0 1.639200 6.841608 9.794578 25 6 0 1.298407 7.308497 11.141574 26 6 0 1.174767 6.418657 12.218639 27 6 0 0.852315 6.877407 13.484521 28 6 0 0.646132 8.248785 13.699206 29 6 0 0.768763 9.147271 12.627916 30 6 0 1.091397 8.677844 11.366340 31 6 0 0.314861 8.725123 15.000966 32 1 0 5.099496 8.042455 0.560176 33 1 0 4.616991 5.089583 3.452043 34 1 0 1.276878 6.299678 3.072433 35 1 0 0.150545 9.959674 1.166393 36 1 0 2.330638 8.930648 6.602856 37 1 0 1.745988 4.627225 10.056105 38 1 0 1.334663 5.354755 12.072783 39 1 0 0.758948 6.184233 14.313550 40 1 0 0.609497 10.207098 12.796038 41 1 0 1.188917 9.363918 10.532012 42 1 0 4.583305 8.558622 5.099113 43 1 0 4.836831 6.860015 5.580693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.319769 0.000000 3 F 5.690637 5.454293 0.000000 4 O 2.811492 4.924556 4.250282 0.000000 5 H 2.807913 4.572518 4.576409 0.966531 0.000000 6 N 6.780218 5.044553 5.518503 4.161866 4.779966 7 N 6.439037 5.055658 3.518203 3.998562 4.682556 8 N 5.238578 5.216701 3.685042 2.867322 3.680427 9 N 2.617959 7.911690 4.776966 4.218645 4.215139 10 N 9.354386 15.085727 11.634303 11.737692 11.609040 11 C 7.190545 4.923800 4.730411 4.560176 5.180264 12 C 5.513926 5.194598 4.933089 3.024137 3.769676 13 C 4.168421 5.718374 3.016443 2.344696 3.199606 14 C 3.336771 4.910887 2.854942 1.419390 1.949598 15 C 4.636432 3.624820 2.371305 2.459455 2.568390 16 C 5.209296 2.351832 3.638111 2.770526 2.588133 17 C 6.544370 1.345858 4.109094 4.157626 3.927068 18 C 7.291325 2.371636 3.646188 5.056259 4.920924 19 C 6.866243 3.598996 2.378413 4.849878 4.870636 20 C 5.647682 4.094390 1.364715 3.760271 3.912913 21 C 2.823109 5.913379 2.888597 2.401025 2.639266 22 C 1.790940 6.871468 4.202541 2.880217 2.948697 23 C 1.697336 8.731960 6.633011 4.456726 4.375085 24 C 2.567662 8.869547 6.100855 4.913209 4.848739 25 C 3.992547 10.134441 7.103947 6.366738 6.276351 26 C 4.677921 11.230160 8.456578 7.312991 7.195923 27 C 6.056069 12.434856 9.475245 8.653028 8.526223 28 C 6.770513 12.659445 9.341050 9.151973 9.036002 29 C 6.321292 11.702632 8.137631 8.420073 8.327366 30 C 5.015697 10.418028 6.933552 7.037748 6.960879 31 C 8.189612 13.984966 10.583595 10.572230 10.448515 32 H 8.232851 5.130758 5.274147 5.569818 6.127429 33 H 4.963071 5.629245 5.554429 2.728810 3.463961 34 H 4.894206 2.568565 4.529677 2.402552 2.094220 35 H 8.321626 2.603513 4.549013 6.102539 5.914865 36 H 3.771584 6.176481 2.226712 3.379461 3.587623 37 H 2.429723 9.531171 7.699988 5.233099 5.118934 38 H 4.377766 11.243322 8.830980 7.147859 7.024190 39 H 6.741100 13.299537 10.500029 9.436056 9.296967 40 H 7.160350 12.065112 8.277226 9.055660 8.972510 41 H 4.970092 9.724705 5.995556 6.607043 6.558177 42 H 4.810550 6.178496 2.387287 3.301467 4.066515 43 H 3.747589 6.591732 3.937339 2.494884 3.429172 6 7 8 9 10 6 N 0.000000 7 N 2.276971 0.000000 8 N 2.197109 1.361697 0.000000 9 N 7.974173 6.872591 6.000824 0.000000 10 N 15.524164 14.280417 13.479811 7.608688 0.000000 11 C 1.360866 1.324668 2.082087 7.945971 15.447801 12 C 1.320056 2.219616 1.352414 6.781621 14.293325 13 C 3.599807 2.431815 1.441279 4.630949 12.050743 14 C 4.293177 3.350460 2.474712 3.783540 11.383078 15 C 4.267909 3.144646 2.849726 4.755158 12.209548 16 C 4.078238 3.607864 3.380198 5.751680 13.170722 17 C 4.634300 4.124736 4.306810 6.866291 14.101404 18 C 5.334313 4.295604 4.787657 7.142104 14.142305 19 C 5.425695 3.867580 4.380233 6.359320 13.264146 20 C 4.945296 3.274203 3.458391 5.168142 12.299490 21 C 5.731527 4.557448 3.764566 2.384557 9.942662 22 C 6.702529 5.780295 4.816806 1.341872 8.906259 23 C 8.422849 7.899235 6.750910 2.313202 7.764178 24 C 8.828277 7.947079 6.948984 1.345868 6.861314 25 C 10.244392 9.244817 8.305295 2.435047 5.395698 26 C 11.238743 10.405116 9.380578 3.718032 4.834244 27 C 12.557026 11.624901 10.648150 4.858540 3.512295 28 C 12.973846 11.819371 10.965265 5.063521 2.593723 29 C 12.127758 10.815462 10.064922 4.213394 3.516716 30 C 10.759846 9.497298 8.716763 2.829272 4.837592 31 C 14.373155 13.165129 12.342743 6.457103 1.168516 32 H 2.149683 2.098280 3.123858 8.880092 16.347221 33 H 2.151360 3.244858 2.135541 6.595727 14.010669 34 H 3.919818 4.020334 3.521475 5.918796 13.354768 35 H 6.098607 5.154169 5.770820 8.113345 14.926814 36 H 6.247252 4.723330 4.200405 2.557010 9.740134 37 H 9.142210 8.794191 7.588908 3.349013 7.693153 38 H 11.076999 10.456305 9.340506 4.073721 5.636411 39 H 13.353567 12.526698 11.499370 5.823655 3.489645 40 H 12.631838 11.169151 10.528427 4.852828 3.496608 41 H 10.167131 8.757547 8.087149 2.460541 5.659610 42 H 4.222564 2.503483 2.053821 4.706901 11.885051 43 H 4.014957 3.254665 2.081924 4.514079 11.749875 11 12 13 14 15 11 C 0.000000 12 C 2.085136 0.000000 13 C 3.462500 2.526139 0.000000 14 C 4.256892 3.242051 1.549381 0.000000 15 C 3.951185 3.616584 2.529344 1.562912 0.000000 16 C 3.971810 3.679523 3.514059 2.561177 1.396007 17 C 4.306665 4.591402 4.637785 3.835658 2.404073 18 C 4.660798 5.357768 5.025146 4.368914 2.808858 19 C 4.592028 5.261009 4.353829 3.831846 2.394041 20 C 4.249622 4.482510 3.124613 2.576113 1.394753 21 C 5.610580 4.637047 2.498364 1.475645 2.479591 22 C 6.767256 5.501514 3.519441 2.569135 3.708905 23 C 8.756335 7.141938 5.536452 4.739654 5.968849 24 C 8.952231 7.576704 5.605970 4.795120 5.884242 25 C 10.306669 8.996578 6.922254 6.158975 7.161569 26 C 11.413424 9.958802 8.028016 7.293465 8.372286 27 C 12.677276 11.282069 9.266997 8.553730 9.573558 28 C 12.949920 11.735603 9.548182 8.845513 9.735564 29 C 11.990130 10.935998 8.642775 7.939767 8.719548 30 C 10.649293 9.567423 7.302834 6.566925 7.386141 31 C 14.318039 13.139184 10.917857 10.236202 11.087946 32 H 1.081108 3.127993 4.448729 5.203184 4.685421 33 H 3.146387 1.080415 2.855935 3.370166 4.047043 34 H 4.176697 3.452424 3.737373 2.774959 2.169766 35 H 5.381017 6.276338 6.087952 5.455154 3.893858 36 H 5.896332 5.263669 2.950960 2.194093 2.700719 37 H 9.583490 7.855477 6.437110 5.687550 6.936210 38 H 11.379677 9.781195 8.053271 7.331830 8.497864 39 H 13.543817 12.063109 10.140144 9.441215 10.505603 40 H 12.386290 11.485413 9.111996 8.438287 9.093647 41 H 9.946790 9.030520 6.684327 5.954915 6.644764 42 H 3.754355 3.346020 1.088811 2.180694 2.840298 43 H 4.134146 2.792889 1.093697 2.153898 3.466369 16 17 18 19 20 16 C 0.000000 17 C 1.388754 0.000000 18 C 2.433828 1.397950 0.000000 19 C 2.755990 2.364547 1.372755 0.000000 20 C 2.401695 2.748568 2.402143 1.365962 0.000000 21 C 3.617803 4.781279 5.099748 4.345844 3.045443 22 C 4.639938 5.861422 6.300632 5.632072 4.380780 23 C 6.649044 7.918158 8.535925 7.998868 6.785081 24 C 6.751959 7.924250 8.324052 7.627358 6.437295 25 C 8.068971 9.170572 9.460836 8.697051 7.561138 26 C 9.197196 10.339841 10.722429 10.018953 8.872159 27 C 10.433387 11.525116 11.824053 11.072668 9.967061 28 C 10.681461 11.678903 11.814776 10.973767 9.937122 29 C 9.730997 10.661228 10.685530 9.783466 8.788397 30 C 8.396485 9.372592 9.459012 8.580643 7.531387 31 C 12.043591 13.001574 13.080958 12.216885 11.222204 32 H 4.603751 4.634565 4.806350 4.837465 4.770788 33 H 4.051196 5.122108 6.045913 5.990031 5.111128 34 H 1.083198 2.134248 3.402051 3.837640 3.396515 35 H 3.405069 2.149648 1.088052 2.172842 3.401770 36 H 3.990141 4.938312 4.954376 3.980976 2.732382 37 H 7.520431 8.801471 9.496230 9.020627 7.817590 38 H 9.225549 10.429445 10.944091 10.327799 9.150280 39 H 11.317194 12.435045 12.793479 12.079791 10.962962 40 H 10.148458 10.985224 10.875061 9.913760 9.001235 41 H 7.718496 8.622325 8.598137 7.657932 6.648902 42 H 4.034370 4.977973 5.065639 4.147207 2.927231 43 H 4.368010 5.587545 6.074915 5.424564 4.159594 21 22 23 24 25 21 C 0.000000 22 C 1.382203 0.000000 23 C 3.804651 2.439104 0.000000 24 C 3.536907 2.229090 1.397942 0.000000 25 C 4.809215 3.603255 2.541910 1.465785 0.000000 26 C 6.029598 4.731985 3.006224 2.504129 1.402559 27 C 7.228045 5.988356 4.390170 3.773082 2.423682 28 C 7.427961 6.337132 5.210492 4.267605 2.801978 29 C 6.479238 5.548252 4.961057 3.755203 2.422978 30 C 5.113509 4.164761 3.789016 2.478365 1.403027 31 C 8.803864 7.746678 6.609991 5.692801 4.227185 32 H 6.521869 7.734821 9.788793 9.934277 11.267340 33 H 4.671601 5.288136 6.610113 7.222505 8.664033 34 H 3.915718 4.711789 6.430096 6.753680 8.131988 35 H 6.147584 7.325720 9.535731 9.294299 10.385112 36 H 1.084810 2.085070 4.469810 3.876759 4.929182 37 H 4.852023 3.502914 1.081507 2.232328 2.927079 38 H 6.207067 4.842927 2.692671 2.737461 2.164618 39 H 8.164501 6.879262 5.045075 4.650602 3.408286 40 H 6.962788 6.191595 5.909414 4.625535 3.407892 41 H 4.479386 3.770547 4.063413 2.666198 2.146697 42 H 2.690645 3.819676 5.973252 5.802006 6.990329 43 H 2.792426 3.426309 5.071002 5.289802 6.606435 26 27 28 29 30 26 C 0.000000 27 C 1.384515 0.000000 28 C 2.412653 1.403309 0.000000 29 C 2.788849 2.427557 1.403559 0.000000 30 C 2.416049 2.790237 2.413424 1.384206 0.000000 31 C 3.714911 2.450003 1.425208 2.452673 3.716954 32 H 12.408061 13.654105 13.874766 12.868808 11.543039 33 H 9.511496 10.863688 11.434711 10.745712 9.377715 34 H 9.147551 10.436743 10.822438 9.983698 8.630121 35 H 11.650750 12.717276 12.658757 11.506897 10.323139 36 H 6.259645 7.332022 7.325345 6.227979 4.928530 37 H 2.865672 4.197142 5.253337 5.291502 4.307287 38 H 1.085693 2.131697 3.390388 3.874480 3.406048 39 H 2.148607 1.084665 2.156970 3.408967 3.874876 40 H 3.873654 3.408784 2.156860 1.084833 2.148227 41 H 3.394035 3.874706 3.401361 2.148553 1.084579 42 H 8.178339 9.330693 9.463558 8.460503 7.175358 43 H 7.593935 8.851394 9.241260 8.452459 7.127867 31 32 33 34 35 31 C 0.000000 32 H 15.228105 0.000000 33 H 12.849245 4.161148 0.000000 34 H 12.210576 4.895008 3.572784 0.000000 35 H 13.890519 5.341848 6.992218 4.277521 0.000000 36 H 8.639088 6.705926 5.468896 4.527285 5.947002 37 H 6.579706 10.634025 7.215960 7.196447 10.488442 38 H 4.579698 12.407168 9.228280 9.050001 11.897762 39 H 2.669434 14.541274 11.578216 11.253635 13.692036 40 H 2.672969 13.212194 11.382408 10.500563 11.641327 41 H 4.598215 10.792423 8.952519 8.064901 9.441819 42 H 10.783971 4.597263 3.840339 4.488064 6.089219 43 H 10.614536 5.164566 2.777393 4.390741 7.145292 36 37 38 39 40 36 H 0.000000 37 H 5.548531 0.000000 38 H 6.610528 2.182997 0.000000 39 H 8.334735 4.639435 2.457747 0.000000 40 H 6.553407 6.319321 4.959253 4.302165 0.000000 41 H 4.114549 4.793023 4.297511 4.959365 2.484450 42 H 2.733890 6.933831 8.333697 10.255207 8.817668 43 H 3.407835 5.879454 7.528494 9.661708 9.007470 41 42 43 41 H 0.000000 42 H 6.456528 0.000000 43 H 6.640208 1.783664 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3460383 0.0570041 0.0542727 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2810.0547185295 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-28350.chk" B after Tr= -0.000192 0.000106 -0.000061 Rot= 1.000000 -0.000002 -0.000000 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= 36813027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3190. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1728 551. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3190. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1698 219. Error on total polarization charges = 0.00474 SCF Done: E(RM06L) = -1754.60264451 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000337 -0.000002948 -0.000002178 2 9 0.000002732 -0.000001802 0.000001920 3 9 0.000004949 0.000005329 0.000006767 4 8 -0.000003300 -0.000005585 0.000000013 5 1 0.000005433 -0.000000788 0.000001568 6 7 0.000004107 0.000000037 0.000006060 7 7 0.000002285 0.000001483 0.000000847 8 7 -0.000003191 0.000000850 0.000005493 9 7 -0.000001606 -0.000000283 0.000001370 10 7 -0.000006841 0.000001800 -0.000001526 11 6 0.000000168 -0.000001672 -0.000001386 12 6 0.000002102 -0.000003229 -0.000004870 13 6 0.000005609 0.000001313 -0.000000153 14 6 0.000001892 0.000004262 -0.000005638 15 6 0.000004168 -0.000004781 0.000004446 16 6 0.000000637 -0.000003092 0.000000129 17 6 -0.000001114 -0.000005618 -0.000004300 18 6 -0.000001378 -0.000001492 -0.000001744 19 6 0.000002399 -0.000000707 0.000002920 20 6 -0.000010754 -0.000005381 -0.000015085 21 6 -0.000003304 0.000005344 0.000006223 22 6 0.000003612 0.000001932 -0.000001614 23 6 0.000001084 -0.000000424 0.000006624 24 6 0.000000309 0.000001300 -0.000004300 25 6 -0.000000823 -0.000002284 0.000000382 26 6 -0.000000177 0.000000736 0.000001656 27 6 -0.000001107 -0.000001675 -0.000000891 28 6 -0.000006152 0.000003534 0.000002648 29 6 -0.000002333 0.000001418 -0.000004378 30 6 -0.000002714 0.000006475 0.000001253 31 6 0.000004387 0.000001268 -0.000002067 32 1 0.000000743 -0.000000806 0.000003044 33 1 0.000002689 0.000002405 -0.000000836 34 1 0.000002994 -0.000000423 0.000001213 35 1 0.000000837 -0.000004837 -0.000000776 36 1 -0.000002411 -0.000002885 -0.000001673 37 1 0.000001361 0.000003196 -0.000000106 38 1 0.000000142 0.000003331 0.000001079 39 1 -0.000000808 0.000003043 -0.000001360 40 1 -0.000003243 -0.000000407 -0.000001769 41 1 -0.000002221 -0.000001065 0.000000493 42 1 -0.000001581 -0.000000186 0.000000055 43 1 0.000000085 0.000003314 0.000000449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015085 RMS 0.000003399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011359 RMS 0.000001538 Search for a local minimum. Step number 16 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -3.89D-09 DEPred=-3.77D-09 R= 1.03D+00 Trust test= 1.03D+00 RLast= 5.51D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 -1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00103 0.00471 0.00614 0.01015 0.01159 Eigenvalues --- 0.01296 0.01534 0.01575 0.01682 0.01795 Eigenvalues --- 0.01814 0.01828 0.01999 0.02041 0.02046 Eigenvalues --- 0.02100 0.02119 0.02127 0.02165 0.02171 Eigenvalues --- 0.02173 0.02188 0.02198 0.02205 0.02213 Eigenvalues --- 0.02240 0.02268 0.02298 0.02336 0.02450 Eigenvalues --- 0.02464 0.02474 0.02939 0.03591 0.05110 Eigenvalues --- 0.05458 0.05659 0.06627 0.07088 0.07384 Eigenvalues --- 0.08230 0.08509 0.09367 0.12748 0.14922 Eigenvalues --- 0.15787 0.15864 0.15983 0.15997 0.16002 Eigenvalues --- 0.16004 0.16010 0.16033 0.16044 0.16068 Eigenvalues --- 0.17202 0.17860 0.20987 0.22056 0.22510 Eigenvalues --- 0.22947 0.23317 0.23597 0.23662 0.23913 Eigenvalues --- 0.24020 0.24428 0.24928 0.24945 0.24968 Eigenvalues --- 0.25019 0.25291 0.25723 0.26119 0.26374 Eigenvalues --- 0.26603 0.28617 0.31658 0.33408 0.34112 Eigenvalues --- 0.34311 0.34635 0.34850 0.35032 0.35074 Eigenvalues --- 0.35140 0.35197 0.35320 0.35444 0.35626 Eigenvalues --- 0.35878 0.36248 0.37022 0.37796 0.39200 Eigenvalues --- 0.40600 0.40906 0.41444 0.41866 0.42295 Eigenvalues --- 0.43874 0.44392 0.44496 0.45196 0.45498 Eigenvalues --- 0.46135 0.46601 0.46692 0.48329 0.48975 Eigenvalues --- 0.49374 0.50878 0.51136 0.51233 0.51644 Eigenvalues --- 0.53132 0.53836 0.54720 0.55642 0.58196 Eigenvalues --- 0.59000 0.66191 1.22490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.55876016D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03488057D-03 Quartic linear search produced a step of 0.00445. Iteration 1 RMS(Cart)= 0.00018554 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38439 0.00000 0.00000 0.00001 0.00001 3.38439 R2 3.20750 0.00000 0.00000 0.00001 0.00001 3.20751 R3 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R4 2.57894 0.00001 0.00000 0.00002 0.00002 2.57895 R5 1.82648 -0.00000 -0.00000 -0.00000 -0.00000 1.82648 R6 2.68226 0.00000 -0.00000 -0.00000 -0.00000 2.68225 R7 2.57166 -0.00000 -0.00000 -0.00000 -0.00000 2.57166 R8 2.49454 -0.00000 -0.00000 -0.00001 -0.00001 2.49454 R9 2.57323 -0.00000 -0.00000 -0.00000 -0.00000 2.57323 R10 2.50326 -0.00000 -0.00000 0.00000 0.00000 2.50326 R11 2.55569 0.00000 0.00000 0.00001 0.00001 2.55570 R12 2.72362 -0.00000 -0.00000 -0.00000 -0.00000 2.72362 R13 2.53577 0.00000 0.00000 0.00000 0.00000 2.53577 R14 2.54332 -0.00000 -0.00000 -0.00000 -0.00000 2.54332 R15 2.20817 0.00000 -0.00000 -0.00000 -0.00000 2.20817 R16 2.04300 -0.00000 -0.00000 -0.00000 -0.00000 2.04299 R17 2.04169 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R18 2.92791 0.00000 0.00000 0.00001 0.00001 2.92791 R19 2.05755 -0.00000 -0.00000 -0.00000 -0.00000 2.05755 R20 2.06679 -0.00000 -0.00000 -0.00000 -0.00000 2.06679 R21 2.95348 -0.00000 0.00000 -0.00000 -0.00000 2.95348 R22 2.78856 0.00000 0.00000 0.00001 0.00001 2.78857 R23 2.63807 -0.00000 -0.00000 -0.00000 -0.00000 2.63807 R24 2.63570 0.00000 -0.00000 -0.00000 -0.00000 2.63570 R25 2.62437 0.00000 0.00000 0.00000 0.00000 2.62437 R26 2.04695 -0.00000 -0.00000 -0.00000 -0.00000 2.04694 R27 2.64174 0.00000 -0.00000 -0.00000 -0.00000 2.64174 R28 2.59413 0.00000 -0.00000 -0.00000 -0.00000 2.59413 R29 2.05612 -0.00000 -0.00000 -0.00000 -0.00000 2.05612 R30 2.58129 -0.00000 -0.00000 -0.00001 -0.00001 2.58129 R31 2.61199 -0.00000 -0.00000 -0.00000 -0.00000 2.61198 R32 2.04999 -0.00000 -0.00000 -0.00001 -0.00001 2.04999 R33 2.64173 -0.00000 -0.00000 -0.00000 -0.00000 2.64172 R34 2.04375 -0.00000 -0.00000 -0.00000 -0.00000 2.04375 R35 2.76993 0.00000 0.00000 0.00000 0.00000 2.76994 R36 2.65045 -0.00000 -0.00000 -0.00000 -0.00000 2.65045 R37 2.65134 0.00000 0.00000 0.00000 0.00000 2.65134 R38 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R39 2.05166 -0.00000 -0.00000 -0.00000 -0.00000 2.05166 R40 2.65187 0.00000 0.00000 0.00000 0.00000 2.65187 R41 2.04972 -0.00000 -0.00000 -0.00000 -0.00000 2.04972 R42 2.65234 0.00000 0.00000 0.00000 0.00000 2.65234 R43 2.69325 -0.00000 -0.00000 -0.00000 -0.00000 2.69325 R44 2.61577 -0.00000 -0.00000 -0.00000 -0.00000 2.61577 R45 2.05004 -0.00000 -0.00000 -0.00000 -0.00000 2.05004 R46 2.04956 -0.00000 -0.00000 -0.00000 -0.00000 2.04955 A1 1.54790 -0.00000 -0.00000 -0.00000 -0.00000 1.54790 A2 1.88657 0.00000 -0.00000 0.00000 0.00000 1.88657 A3 1.78203 0.00000 0.00000 0.00000 0.00000 1.78203 A4 1.77346 -0.00000 -0.00000 -0.00000 -0.00000 1.77345 A5 1.91517 -0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 2.10018 -0.00000 -0.00000 -0.00001 -0.00001 2.10017 A7 2.25867 0.00000 0.00000 0.00001 0.00001 2.25868 A8 1.95590 0.00000 -0.00000 -0.00000 -0.00000 1.95590 A9 2.02378 0.00000 0.00000 0.00000 0.00000 2.02378 A10 2.14586 0.00000 0.00000 0.00000 0.00000 2.14586 A11 2.11350 -0.00000 -0.00000 -0.00001 -0.00001 2.11350 A12 1.93017 0.00000 -0.00000 -0.00000 -0.00000 1.93017 A13 2.21739 -0.00000 -0.00000 -0.00001 -0.00001 2.21739 A14 2.13562 0.00000 0.00000 0.00001 0.00001 2.13562 A15 1.94832 -0.00000 -0.00000 -0.00000 -0.00000 1.94832 A16 1.88011 0.00000 0.00000 0.00000 0.00000 1.88011 A17 1.91402 0.00000 0.00000 0.00000 0.00000 1.91403 A18 1.92471 -0.00000 -0.00000 -0.00001 -0.00001 1.92470 A19 1.88348 0.00000 0.00000 0.00000 0.00000 1.88348 A20 1.91326 -0.00000 0.00000 0.00000 0.00000 1.91326 A21 1.81943 0.00000 -0.00000 -0.00000 -0.00000 1.81943 A22 1.93769 0.00000 0.00000 0.00001 0.00001 1.93770 A23 1.95567 -0.00000 0.00000 -0.00001 -0.00001 1.95566 A24 1.89751 -0.00000 -0.00000 -0.00001 -0.00001 1.89750 A25 1.94318 0.00000 -0.00000 -0.00000 -0.00000 1.94318 A26 1.90848 0.00000 0.00000 0.00001 0.00001 1.90849 A27 2.09076 0.00000 -0.00000 -0.00000 -0.00000 2.09076 A28 2.11262 0.00000 -0.00000 0.00000 0.00000 2.11262 A29 2.07285 -0.00000 0.00000 0.00000 0.00000 2.07285 A30 2.08352 0.00000 -0.00000 -0.00000 -0.00000 2.08352 A31 2.12272 -0.00000 -0.00000 -0.00001 -0.00001 2.12271 A32 2.07484 0.00000 0.00000 0.00002 0.00002 2.07486 A33 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A34 2.08754 -0.00000 -0.00000 -0.00001 -0.00001 2.08754 A35 2.12416 -0.00000 0.00000 0.00000 0.00000 2.12416 A36 2.04493 0.00000 -0.00000 -0.00000 -0.00000 2.04493 A37 2.07996 -0.00000 0.00000 0.00000 0.00000 2.07996 A38 2.15715 0.00000 0.00000 0.00000 0.00000 2.15715 A39 2.13960 -0.00000 0.00000 -0.00000 -0.00000 2.13960 A40 2.06786 -0.00000 0.00000 0.00000 0.00000 2.06786 A41 2.11446 -0.00000 -0.00000 -0.00000 -0.00000 2.11445 A42 2.09897 0.00000 -0.00000 0.00000 0.00000 2.09897 A43 2.23433 -0.00000 -0.00000 -0.00003 -0.00003 2.23430 A44 2.04421 0.00000 0.00000 0.00001 0.00001 2.04422 A45 2.00450 0.00000 0.00000 0.00001 0.00002 2.00451 A46 1.96491 -0.00000 0.00000 0.00000 0.00000 1.96491 A47 2.18469 0.00000 -0.00000 -0.00000 -0.00000 2.18469 A48 2.13225 -0.00000 0.00000 0.00000 0.00000 2.13226 A49 1.95022 -0.00000 -0.00000 -0.00000 -0.00000 1.95022 A50 2.09983 0.00000 0.00000 0.00000 0.00000 2.09984 A51 2.23309 -0.00000 -0.00000 -0.00000 -0.00000 2.23309 A52 2.00567 0.00000 0.00000 0.00001 0.00001 2.00568 A53 2.09346 0.00000 0.00000 0.00000 0.00000 2.09346 A54 2.18403 -0.00000 -0.00000 -0.00001 -0.00001 2.18402 A55 2.12246 0.00000 -0.00000 -0.00000 -0.00000 2.12246 A56 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A57 2.07508 -0.00000 -0.00000 -0.00000 -0.00000 2.07508 A58 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A59 2.10082 -0.00000 -0.00000 -0.00000 -0.00000 2.10082 A60 2.07353 -0.00000 0.00000 0.00000 0.00000 2.07353 A61 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A62 2.10264 -0.00000 -0.00000 -0.00000 -0.00000 2.10264 A63 2.08857 -0.00000 -0.00000 -0.00000 -0.00000 2.08857 A64 2.08976 -0.00000 -0.00000 -0.00000 -0.00000 2.08975 A65 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A66 2.09845 0.00000 0.00000 0.00000 0.00000 2.09845 A67 2.09315 0.00000 0.00000 0.00000 0.00000 2.09315 A68 2.08780 -0.00000 -0.00000 -0.00000 -0.00000 2.08780 A69 2.10224 -0.00000 -0.00000 -0.00000 -0.00000 2.10224 A70 2.10760 0.00000 -0.00000 -0.00000 -0.00000 2.10760 A71 2.07246 -0.00000 -0.00000 -0.00000 -0.00000 2.07246 A72 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A73 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 A74 3.14171 -0.00001 0.00000 -0.00009 -0.00009 3.14162 D1 -0.01336 -0.00000 -0.00000 -0.00006 -0.00006 -0.01342 D2 3.07368 -0.00000 -0.00000 -0.00005 -0.00005 3.07363 D3 0.00446 0.00000 0.00000 0.00005 0.00005 0.00451 D4 3.13705 0.00000 -0.00000 0.00001 0.00001 3.13706 D5 -2.98286 -0.00000 -0.00000 -0.00017 -0.00017 -2.98303 D6 -0.94273 -0.00000 -0.00000 -0.00018 -0.00018 -0.94291 D7 1.19684 -0.00000 -0.00000 -0.00016 -0.00016 1.19668 D8 0.00417 0.00000 -0.00000 0.00005 0.00005 0.00422 D9 3.13595 0.00000 -0.00000 0.00001 0.00001 3.13596 D10 -0.01361 -0.00000 0.00000 -0.00004 -0.00004 -0.01365 D11 3.13112 -0.00000 0.00000 -0.00001 -0.00001 3.13111 D12 -0.01479 0.00000 -0.00000 0.00001 0.00001 -0.01478 D13 -3.02447 -0.00000 -0.00000 -0.00001 -0.00001 -3.02448 D14 0.00660 -0.00000 0.00000 -0.00004 -0.00004 0.00656 D15 -3.12538 0.00000 -0.00000 0.00000 0.00000 -3.12537 D16 0.01893 0.00000 -0.00000 0.00002 0.00002 0.01895 D17 -3.12563 -0.00000 -0.00000 -0.00001 -0.00001 -3.12564 D18 3.01305 0.00000 -0.00000 0.00004 0.00004 3.01308 D19 -0.13152 0.00000 0.00000 0.00001 0.00001 -0.13151 D20 1.71289 0.00000 0.00000 0.00007 0.00007 1.71296 D21 -0.40257 0.00000 0.00000 0.00008 0.00008 -0.40249 D22 -2.48382 0.00000 0.00000 0.00007 0.00007 -2.48375 D23 -1.26776 -0.00000 0.00000 0.00005 0.00005 -1.26771 D24 2.89997 0.00000 0.00000 0.00006 0.00006 2.90003 D25 0.81871 -0.00000 0.00000 0.00005 0.00005 0.81877 D26 0.01875 0.00000 0.00000 0.00005 0.00005 0.01880 D27 -3.07016 0.00000 0.00000 0.00004 0.00004 -3.07012 D28 -0.01569 -0.00000 -0.00000 -0.00001 -0.00001 -0.01570 D29 3.13273 -0.00000 -0.00000 -0.00002 -0.00002 3.13271 D30 1.18979 0.00000 -0.00000 -0.00001 -0.00001 1.18978 D31 -0.87802 0.00000 -0.00000 -0.00001 -0.00001 -0.87804 D32 -2.98157 -0.00000 -0.00000 -0.00002 -0.00002 -2.98159 D33 -3.00406 0.00000 -0.00000 -0.00001 -0.00001 -3.00407 D34 1.21131 0.00000 -0.00000 -0.00002 -0.00002 1.21129 D35 -0.89223 -0.00000 -0.00000 -0.00002 -0.00002 -0.89225 D36 -0.91464 0.00000 -0.00000 -0.00001 -0.00001 -0.91466 D37 -2.98246 -0.00000 -0.00000 -0.00002 -0.00002 -2.98247 D38 1.19719 -0.00000 -0.00000 -0.00002 -0.00002 1.19716 D39 -0.09322 -0.00000 0.00000 0.00001 0.00001 -0.09321 D40 -3.10681 0.00000 0.00000 0.00002 0.00002 -3.10679 D41 1.89846 -0.00000 -0.00000 0.00001 0.00001 1.89847 D42 -1.11512 0.00000 0.00000 0.00002 0.00002 -1.11510 D43 -2.25988 0.00000 -0.00000 0.00000 0.00000 -2.25987 D44 1.00972 0.00000 0.00000 0.00001 0.00001 1.00974 D45 0.21439 0.00000 0.00000 0.00013 0.00013 0.21451 D46 -2.94658 0.00000 0.00000 0.00011 0.00011 -2.94648 D47 -1.81565 0.00000 0.00000 0.00014 0.00014 -1.81551 D48 1.30657 0.00000 0.00000 0.00011 0.00011 1.30668 D49 2.37046 0.00000 0.00000 0.00015 0.00015 2.37061 D50 -0.79051 0.00000 0.00000 0.00013 0.00013 -0.79038 D51 -3.03403 0.00000 0.00000 0.00001 0.00001 -3.03401 D52 0.03721 -0.00000 0.00000 0.00001 0.00001 0.03722 D53 -0.01753 0.00000 -0.00000 0.00001 0.00001 -0.01752 D54 3.05370 -0.00000 -0.00000 0.00000 0.00000 3.05371 D55 -0.00908 -0.00000 -0.00000 -0.00003 -0.00003 -0.00911 D56 3.06707 -0.00000 -0.00000 -0.00003 -0.00003 3.06704 D57 -3.02395 -0.00000 0.00000 -0.00002 -0.00002 -3.02398 D58 0.05220 -0.00000 -0.00000 -0.00002 -0.00002 0.05218 D59 -3.13561 0.00000 0.00000 0.00001 0.00001 -3.13560 D60 -0.04224 0.00000 0.00000 0.00002 0.00002 -0.04222 D61 0.07440 0.00000 0.00000 0.00001 0.00001 0.07441 D62 -3.11541 0.00000 0.00000 0.00002 0.00002 -3.11539 D63 -3.12452 -0.00000 -0.00000 -0.00001 -0.00001 -3.12453 D64 0.06648 -0.00000 -0.00000 -0.00004 -0.00004 0.06644 D65 0.06575 -0.00000 -0.00000 -0.00002 -0.00002 0.06573 D66 -3.02643 -0.00000 -0.00000 -0.00004 -0.00004 -3.02648 D67 -0.03046 -0.00000 -0.00000 0.00000 0.00000 -0.03045 D68 3.05934 0.00000 0.00000 0.00003 0.00003 3.05937 D69 3.04631 0.00000 -0.00000 0.00002 0.00002 3.04633 D70 -0.02807 0.00000 0.00000 0.00002 0.00002 -0.02805 D71 0.03916 -0.00000 -0.00000 -0.00005 -0.00005 0.03911 D72 3.12124 -0.00000 -0.00000 -0.00004 -0.00004 3.12120 D73 -3.08343 -0.00000 -0.00000 -0.00003 -0.00003 -3.08346 D74 -0.00135 -0.00000 -0.00000 -0.00002 -0.00002 -0.00137 D75 0.00523 -0.00000 -0.00000 -0.00003 -0.00003 0.00520 D76 3.13960 -0.00000 -0.00000 -0.00003 -0.00003 3.13957 D77 -3.12650 0.00000 0.00000 0.00001 0.00001 -3.12649 D78 0.00786 0.00000 0.00000 0.00002 0.00002 0.00788 D79 -3.10819 0.00000 0.00000 0.00011 0.00011 -3.10808 D80 0.03177 0.00000 0.00000 0.00010 0.00010 0.03187 D81 0.04097 0.00000 0.00000 0.00010 0.00010 0.04107 D82 -3.10225 0.00000 0.00000 0.00009 0.00009 -3.10216 D83 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D84 0.00371 0.00000 0.00000 0.00001 0.00001 0.00372 D85 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D86 -3.13626 0.00000 0.00000 0.00001 0.00001 -3.13625 D87 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D88 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D89 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D90 3.14019 -0.00000 -0.00000 -0.00001 -0.00001 3.14019 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14073 0.00000 0.00000 0.00000 0.00000 -3.14073 D93 3.13716 -0.00000 -0.00000 -0.00001 -0.00001 3.13715 D94 -0.00293 0.00000 -0.00000 -0.00001 -0.00001 -0.00294 D95 -0.00035 0.00000 -0.00000 0.00000 0.00000 -0.00035 D96 -3.14092 0.00000 -0.00000 0.00001 0.00001 -3.14091 D97 3.13976 0.00000 -0.00000 -0.00000 -0.00000 3.13975 D98 -0.00081 0.00000 -0.00000 0.00000 0.00000 -0.00081 D99 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 3.14104 -0.00000 0.00000 -0.00001 -0.00001 3.14103 D102 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D103 0.00039 0.00000 -0.00000 0.00000 0.00000 0.00039 D104 -3.14116 0.00000 -0.00000 0.00000 0.00000 -3.14115 D105 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D106 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000952 0.000006 NO RMS Displacement 0.000186 0.000004 NO Predicted change in Energy=-1.693654D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.206851 5.350561 7.782764 2 9 0 0.041676 7.359805 1.085321 3 9 0 2.843989 10.170931 4.826174 4 8 0 2.579190 5.935244 5.058103 5 1 0 1.627695 5.765644 5.066853 6 7 0 4.917428 6.183258 1.624104 7 7 0 4.778856 8.223259 2.625999 8 7 0 4.642738 7.223093 3.539978 9 7 0 1.786991 7.728820 8.793379 10 7 0 0.043485 9.114079 16.068913 11 6 0 4.944391 7.538558 1.504158 12 6 0 4.714728 6.023963 2.918737 13 6 0 4.293953 7.527018 4.904989 14 6 0 2.778116 7.336696 5.163083 15 6 0 1.981163 8.100534 4.056688 16 6 0 1.298794 7.382720 3.072845 17 6 0 0.701620 8.066193 2.021709 18 6 0 0.722186 9.461990 1.946927 19 6 0 1.427230 10.131257 2.916180 20 6 0 2.060482 9.488262 3.941555 21 6 0 2.390351 7.853454 6.489786 22 6 0 2.108055 7.132653 7.634878 23 6 0 1.826037 5.505170 9.429593 24 6 0 1.639189 6.841625 9.794575 25 6 0 1.298427 7.308495 11.141588 26 6 0 1.175043 6.418666 12.218691 27 6 0 0.852618 6.877394 13.484584 28 6 0 0.646209 8.248742 13.699250 29 6 0 0.768585 9.147218 12.627921 30 6 0 1.091193 8.677814 11.366333 31 6 0 0.314975 8.725058 15.001025 32 1 0 5.099710 8.042354 0.560307 33 1 0 4.616767 5.089511 3.452116 34 1 0 1.276806 6.299747 3.072368 35 1 0 0.150851 9.959766 1.166126 36 1 0 2.330368 8.930689 6.602800 37 1 0 1.746170 4.627259 10.056129 38 1 0 1.335128 5.354791 12.072853 39 1 0 0.759452 6.184228 14.313642 40 1 0 0.609145 10.207021 12.796026 41 1 0 1.188521 9.363878 10.531977 42 1 0 4.583190 8.558591 5.099169 43 1 0 4.836649 6.859989 5.580802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.319890 0.000000 3 F 5.690636 5.454298 0.000000 4 O 2.811453 4.924566 4.250289 0.000000 5 H 2.807826 4.572681 4.576445 0.966531 0.000000 6 N 6.780096 5.044552 5.518509 4.161877 4.780090 7 N 6.438930 5.055701 3.518225 3.998584 4.682675 8 N 5.238431 5.216685 3.685044 2.867315 3.680488 9 N 2.617965 7.911793 4.777014 4.218623 4.215025 10 N 9.354383 15.085938 11.634386 11.737663 11.608922 11 C 7.190434 4.923819 4.730420 4.560189 5.180395 12 C 5.513772 5.194545 4.933085 3.024117 3.769735 13 C 4.168278 5.718364 3.016436 2.344696 3.199619 14 C 3.336735 4.910884 2.854950 1.419387 1.949598 15 C 4.636478 3.624819 2.371312 2.459462 2.568479 16 C 5.209373 2.351834 3.638119 2.770532 2.588277 17 C 6.544474 1.345857 4.109099 4.157632 3.927219 18 C 7.291438 2.371632 3.646191 5.056266 4.921063 19 C 6.866331 3.598993 2.378415 4.849884 4.870745 20 C 5.647732 4.094384 1.364724 3.760276 3.912989 21 C 2.823108 5.913392 2.888614 2.401022 2.639192 22 C 1.790944 6.871552 4.202565 2.880195 2.948595 23 C 1.697342 8.732153 6.633025 4.456694 4.375007 24 C 2.567664 8.869705 6.100887 4.913176 4.848631 25 C 3.992548 10.134622 7.103995 6.366707 6.276242 26 C 4.677919 11.230414 8.456605 7.312957 7.195840 27 C 6.056065 12.435115 9.475284 8.652993 8.526133 28 C 6.770514 12.659656 9.341119 9.151945 9.035893 29 C 6.321294 11.702772 8.137723 8.420048 8.327237 30 C 5.015703 10.418150 6.933640 7.037726 6.960749 31 C 8.189610 13.985187 10.583669 10.572201 10.448404 32 H 8.232755 5.130810 5.274158 5.569839 6.127581 33 H 4.962898 5.629158 5.554422 2.728769 3.463969 34 H 4.894259 2.568584 4.529676 2.402543 2.094364 35 H 8.321766 2.603506 4.549015 6.102548 5.915014 36 H 3.771590 6.176436 2.226748 3.379452 3.587533 37 H 2.429729 9.531396 7.699995 5.233069 5.118870 38 H 4.377760 11.243619 8.830980 7.147820 7.024132 39 H 6.741092 13.299837 10.500054 9.436018 9.296890 40 H 7.160353 12.065209 8.277340 9.055639 8.972368 41 H 4.970099 9.724756 5.995673 6.607026 6.558029 42 H 4.810418 6.178464 2.387255 3.301462 4.066515 43 H 3.747379 6.591733 3.937321 2.494893 3.429157 6 7 8 9 10 6 N 0.000000 7 N 2.276972 0.000000 8 N 2.197108 1.361696 0.000000 9 N 7.974139 6.872575 6.000773 0.000000 10 N 15.524096 14.280379 13.479732 7.608690 0.000000 11 C 1.360864 1.324668 2.082084 7.945949 15.447758 12 C 1.320052 2.219619 1.352418 6.781563 14.293231 13 C 3.599809 2.431805 1.441277 4.630891 12.050661 14 C 4.293186 3.350485 2.474710 3.783535 11.383076 15 C 4.267912 3.144681 2.849715 4.755220 12.209645 16 C 4.078244 3.607908 3.380185 5.751750 13.170846 17 C 4.634283 4.124765 4.306782 6.866394 14.101601 18 C 5.334263 4.295598 4.787609 7.142240 14.142566 19 C 5.425647 3.867565 4.380186 6.359450 13.264381 20 C 4.945278 3.274214 3.458367 5.168232 12.299638 21 C 5.731539 4.557473 3.764568 2.384558 9.942667 22 C 6.702487 5.780265 4.816742 1.341873 8.906259 23 C 8.422717 7.899116 6.750750 2.313204 7.764167 24 C 8.828188 7.947005 6.948871 1.345865 6.861314 25 C 10.244307 9.244751 8.305191 2.435047 5.395697 26 C 11.238600 10.404987 9.380409 3.718030 4.834241 27 C 12.556891 11.624782 10.647991 4.858538 3.512294 28 C 12.973769 11.819318 10.965172 5.063524 2.593721 29 C 12.127735 10.815471 10.064891 4.213398 3.516716 30 C 10.759829 9.497311 8.716738 2.829279 4.837590 31 C 14.373077 13.165079 12.342651 6.457104 1.168516 32 H 2.149681 2.098275 3.123851 8.880083 16.347197 33 H 2.151350 3.244860 2.135549 6.595655 14.010554 34 H 3.919843 4.020385 3.521466 5.918826 13.354839 35 H 6.098526 5.154135 5.770753 8.113511 14.927149 36 H 6.247294 4.723399 4.200455 2.557026 9.740162 37 H 9.142049 8.794044 7.588721 3.349012 7.693131 38 H 11.076804 10.456118 9.340278 4.073714 5.636407 39 H 13.353394 12.526541 11.499173 5.823650 3.489644 40 H 12.631857 11.169209 10.528443 4.852832 3.496611 41 H 10.167168 8.757625 8.087189 2.460550 5.659609 42 H 4.222559 2.503458 2.053820 4.706849 11.884981 43 H 4.014966 3.254643 2.081925 4.513971 11.749716 11 12 13 14 15 11 C 0.000000 12 C 2.085132 0.000000 13 C 3.462493 2.526148 0.000000 14 C 4.256904 3.242040 1.549385 0.000000 15 C 3.951196 3.616553 2.529334 1.562912 0.000000 16 C 3.971831 3.679480 3.514050 2.561173 1.396005 17 C 4.306665 4.591340 4.637766 3.835654 2.404070 18 C 4.660757 5.357689 5.025114 4.368911 2.808857 19 C 4.591984 5.260942 4.353794 3.831846 2.394042 20 C 4.249610 4.482471 3.124592 2.576115 1.394753 21 C 5.610594 4.637042 2.498368 1.475649 2.479607 22 C 6.767221 5.501447 3.519369 2.569121 3.708954 23 C 8.756216 7.141773 5.536290 4.739625 5.968927 24 C 8.952156 7.576586 5.605852 4.795098 5.884314 25 C 10.306602 8.996467 6.922145 6.158961 7.161652 26 C 11.413297 9.958630 8.027843 7.293437 8.372383 27 C 12.677159 11.281905 9.266836 8.553706 9.573658 28 C 12.949864 11.735499 9.548085 8.845507 9.735659 29 C 11.990131 10.935951 8.642739 7.939774 8.719629 30 C 10.649297 9.567383 7.302805 6.566934 7.386218 31 C 14.317985 13.139080 10.917761 10.236196 11.088045 32 H 1.081106 3.127987 4.448717 5.203201 4.685445 33 H 3.146380 1.080412 2.855957 3.370146 4.046996 34 H 4.176735 3.452386 3.737361 2.774939 2.169755 35 H 5.380942 6.276237 6.087910 5.455152 3.893858 36 H 5.896380 5.263701 2.951020 2.194101 2.700702 37 H 9.583344 7.855284 6.436927 5.687517 6.936293 38 H 11.379496 9.780967 8.053041 7.331785 8.497963 39 H 13.543662 12.062908 10.139946 9.441181 10.505708 40 H 12.386336 11.485409 9.112007 8.438306 9.093720 41 H 9.946852 9.030537 6.684366 5.954939 6.644824 42 H 3.754336 3.346031 1.088810 2.180689 2.840269 43 H 4.134137 2.792919 1.093696 2.153903 3.466364 16 17 18 19 20 16 C 0.000000 17 C 1.388755 0.000000 18 C 2.433831 1.397950 0.000000 19 C 2.755993 2.364546 1.372755 0.000000 20 C 2.401694 2.748563 2.402138 1.365959 0.000000 21 C 3.617813 4.781295 5.099777 4.345877 3.045470 22 C 4.639998 5.861504 6.300732 5.632163 4.380843 23 C 6.649167 7.918327 8.536112 7.999017 6.785171 24 C 6.752059 7.924396 8.324229 7.627511 6.437392 25 C 8.069084 9.170741 9.461046 8.697236 7.561255 26 C 9.197348 10.340064 10.722688 10.019163 8.872282 27 C 10.433539 11.525345 11.824326 11.072894 9.967195 28 C 10.681589 11.679099 11.815026 10.973990 9.937262 29 C 9.731087 10.661372 10.685732 9.783663 8.788530 30 C 8.396565 9.372719 9.459192 8.580822 7.531512 31 C 12.043723 13.001779 13.081222 12.217119 11.222350 32 H 4.603794 4.634594 4.806329 4.837433 4.770786 33 H 4.051123 5.122019 6.045819 5.989956 5.111082 34 H 1.083196 2.134258 3.402058 3.837641 3.396507 35 H 3.405072 2.149647 1.088050 2.172841 3.401766 36 H 3.990105 4.938276 4.954360 3.980978 2.732389 37 H 7.520569 8.801662 9.496437 9.020786 7.817682 38 H 9.225722 10.429695 10.944366 10.328009 9.150395 39 H 11.317366 12.435303 12.793778 12.080029 10.963097 40 H 10.148523 10.985336 10.875237 9.913947 9.001368 41 H 7.718536 8.622397 8.598266 7.658082 6.649018 42 H 4.034342 4.977932 5.065581 4.147144 2.927185 43 H 4.368010 5.587535 6.074888 5.424532 4.159574 21 22 23 24 25 21 C 0.000000 22 C 1.382201 0.000000 23 C 3.804649 2.439106 0.000000 24 C 3.536902 2.229086 1.397941 0.000000 25 C 4.809214 3.603254 2.541905 1.465787 0.000000 26 C 6.029589 4.731980 3.006216 2.504129 1.402558 27 C 7.228037 5.988351 4.390160 3.773081 2.423680 28 C 7.427964 6.337133 5.210485 4.267607 2.801979 29 C 6.479248 5.548255 4.961051 3.755204 2.422978 30 C 5.113521 4.164768 3.789015 2.478369 1.403029 31 C 8.803867 7.746678 6.609981 5.692801 4.227184 32 H 6.521888 7.734798 9.788691 9.934216 11.267289 33 H 4.671590 5.288058 6.609930 7.222372 8.663905 34 H 3.915703 4.711815 6.430188 6.753741 8.132057 35 H 6.147622 7.325842 9.535961 9.294519 10.385374 36 H 1.084807 2.085076 4.469820 3.876770 4.929200 37 H 4.852021 3.502915 1.081505 2.232324 2.927067 38 H 6.207048 4.842916 2.692662 2.737459 2.164616 39 H 8.164488 6.879253 5.045063 4.650599 3.408283 40 H 6.962803 6.191600 5.909407 4.625536 3.407891 41 H 4.479407 3.770556 4.063411 2.666200 2.146696 42 H 2.690646 3.819609 5.973093 5.801892 6.990224 43 H 2.792419 3.426193 5.070751 5.289610 6.606248 26 27 28 29 30 26 C 0.000000 27 C 1.384513 0.000000 28 C 2.412654 1.403311 0.000000 29 C 2.788848 2.427557 1.403560 0.000000 30 C 2.416049 2.790236 2.413424 1.384204 0.000000 31 C 3.714908 2.450003 1.425206 2.452673 3.716952 32 H 12.407952 13.654005 13.874728 12.868826 11.543059 33 H 9.511306 10.863506 11.434589 10.745645 9.377656 34 H 9.147662 10.436851 10.822516 9.983735 8.630151 35 H 11.651074 12.717622 12.659074 11.507153 10.323365 36 H 6.259654 7.332034 7.325369 6.228012 4.928564 37 H 2.865658 4.197124 5.253321 5.291485 4.307276 38 H 1.085692 2.131695 3.390388 3.874478 3.406048 39 H 2.148603 1.084664 2.156970 3.408966 3.874874 40 H 3.873653 3.408784 2.156859 1.084832 2.148223 41 H 3.394033 3.874703 3.401360 2.148551 1.084577 42 H 8.178162 9.330529 9.463467 8.460485 7.175347 43 H 7.593662 8.851135 9.241083 8.452364 7.127784 31 32 33 34 35 31 C 0.000000 32 H 15.228070 0.000000 33 H 12.849121 4.161139 0.000000 34 H 12.210656 4.895071 3.572705 0.000000 35 H 13.890856 5.341787 6.992105 4.277530 0.000000 36 H 8.639113 6.705976 5.468920 4.527229 5.946992 37 H 6.579686 10.633895 7.215746 7.196557 10.488699 38 H 4.579695 12.407005 9.228035 9.050142 11.898108 39 H 2.669433 14.541137 11.577997 11.253765 13.692415 40 H 2.672971 13.212258 11.382380 10.500575 11.641552 41 H 4.598213 10.792498 8.952515 8.064890 9.441981 42 H 10.783883 4.597234 3.840368 4.488037 6.089150 43 H 10.614359 5.164548 2.777453 4.390740 7.145256 36 37 38 39 40 36 H 0.000000 37 H 5.548538 0.000000 38 H 6.610524 2.182987 0.000000 39 H 8.334741 4.639416 2.457744 0.000000 40 H 6.553447 6.319303 4.959251 4.302164 0.000000 41 H 4.114596 4.793012 4.297508 4.959361 2.484448 42 H 2.733966 6.933650 8.333457 10.255002 8.817707 43 H 3.407892 5.879175 7.528147 9.661401 9.007434 41 42 43 41 H 0.000000 42 H 6.456599 0.000000 43 H 6.640214 1.783665 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3460442 0.0570038 0.0542721 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2810.0548108425 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-28350.chk" B after Tr= -0.000197 0.000121 -0.000080 Rot= 1.000000 -0.000002 0.000001 0.000008 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36813027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2292 1598. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2823 2582. Error on total polarization charges = 0.00474 SCF Done: E(RM06L) = -1754.60264451 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003689 -0.000001750 0.000002732 2 9 0.000002963 -0.000002478 0.000001391 3 9 0.000002234 0.000002418 0.000004130 4 8 -0.000003045 -0.000006163 -0.000000896 5 1 0.000004860 -0.000000381 -0.000000452 6 7 -0.000002566 0.000000088 0.000002036 7 7 -0.000001650 -0.000000332 -0.000001036 8 7 -0.000002539 -0.000001080 0.000004658 9 7 0.000000342 -0.000000299 0.000000038 10 7 -0.000003763 0.000002199 -0.000000637 11 6 0.000007115 0.000001122 -0.000001209 12 6 0.000006205 -0.000000517 0.000000084 13 6 0.000002655 -0.000000207 0.000000978 14 6 0.000002710 0.000008729 -0.000004162 15 6 0.000004209 -0.000006379 0.000005390 16 6 0.000000938 -0.000001093 -0.000000206 17 6 -0.000001528 -0.000005690 -0.000004136 18 6 -0.000000705 -0.000002360 -0.000002176 19 6 0.000001757 -0.000000419 0.000002283 20 6 -0.000006936 -0.000003245 -0.000009551 21 6 -0.000002895 0.000002142 0.000002111 22 6 -0.000000174 0.000001921 -0.000000990 23 6 -0.000001354 0.000000029 0.000002133 24 6 0.000000859 0.000001279 -0.000000227 25 6 -0.000000642 -0.000000405 0.000000079 26 6 -0.000000229 0.000000420 -0.000000285 27 6 -0.000001208 0.000000579 0.000000933 28 6 -0.000002891 0.000002123 0.000001359 29 6 -0.000002437 0.000002017 -0.000002483 30 6 -0.000002186 0.000002804 -0.000000293 31 6 -0.000002033 0.000001037 -0.000002480 32 1 0.000001008 -0.000000453 0.000001305 33 1 0.000002544 0.000001519 0.000000923 34 1 0.000002046 -0.000001556 0.000000915 35 1 -0.000000264 -0.000004512 -0.000001051 36 1 -0.000001518 -0.000001078 -0.000000952 37 1 0.000001039 0.000002015 0.000000368 38 1 0.000000069 0.000002637 0.000001098 39 1 -0.000000809 0.000002537 -0.000000637 40 1 -0.000003268 0.000000201 -0.000001545 41 1 -0.000002226 -0.000000043 -0.000000380 42 1 -0.000000713 -0.000000158 -0.000000367 43 1 0.000000336 0.000002782 0.000001210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009551 RMS 0.000002642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006632 RMS 0.000001183 Search for a local minimum. Step number 17 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.66D-09 DEPred=-1.69D-09 R= 9.82D-01 Trust test= 9.82D-01 RLast= 5.54D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 -1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00098 0.00356 0.00611 0.01016 0.01157 Eigenvalues --- 0.01372 0.01531 0.01596 0.01638 0.01797 Eigenvalues --- 0.01818 0.01834 0.02000 0.02041 0.02046 Eigenvalues --- 0.02102 0.02119 0.02127 0.02169 0.02173 Eigenvalues --- 0.02181 0.02192 0.02205 0.02212 0.02228 Eigenvalues --- 0.02243 0.02272 0.02297 0.02345 0.02458 Eigenvalues --- 0.02464 0.02474 0.03481 0.04397 0.05106 Eigenvalues --- 0.05520 0.05835 0.06814 0.07167 0.07461 Eigenvalues --- 0.08246 0.08539 0.09351 0.12782 0.14798 Eigenvalues --- 0.15714 0.15802 0.15984 0.15998 0.16002 Eigenvalues --- 0.16005 0.16010 0.16020 0.16036 0.16082 Eigenvalues --- 0.17216 0.17614 0.21001 0.22055 0.22469 Eigenvalues --- 0.22926 0.23372 0.23552 0.23694 0.23905 Eigenvalues --- 0.24003 0.24430 0.24613 0.24930 0.24968 Eigenvalues --- 0.25001 0.25044 0.25778 0.26081 0.26211 Eigenvalues --- 0.26622 0.28621 0.32423 0.33618 0.34125 Eigenvalues --- 0.34323 0.34776 0.34850 0.35037 0.35083 Eigenvalues --- 0.35142 0.35212 0.35328 0.35436 0.35624 Eigenvalues --- 0.35915 0.36244 0.37160 0.37774 0.40094 Eigenvalues --- 0.40809 0.41154 0.41447 0.41709 0.42290 Eigenvalues --- 0.43932 0.44422 0.44530 0.45089 0.45199 Eigenvalues --- 0.46009 0.46460 0.46675 0.47126 0.48938 Eigenvalues --- 0.49430 0.50823 0.51004 0.51402 0.52810 Eigenvalues --- 0.53172 0.54268 0.54809 0.55365 0.56702 Eigenvalues --- 0.59129 0.67004 1.22514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-9.52788681D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.76555142D-04 Quartic linear search produced a step of -0.01493. Iteration 1 RMS(Cart)= 0.00018073 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38439 0.00000 -0.00000 0.00001 0.00001 3.38441 R2 3.20751 0.00000 -0.00000 0.00001 0.00001 3.20752 R3 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54330 R4 2.57895 0.00001 -0.00000 0.00002 0.00002 2.57897 R5 1.82648 -0.00000 0.00000 -0.00000 -0.00000 1.82648 R6 2.68225 0.00001 0.00000 0.00000 0.00000 2.68226 R7 2.57166 0.00000 0.00000 -0.00000 -0.00000 2.57166 R8 2.49454 -0.00000 0.00000 -0.00001 -0.00001 2.49453 R9 2.57323 0.00000 0.00000 -0.00000 -0.00000 2.57323 R10 2.50326 -0.00000 -0.00000 0.00000 0.00000 2.50326 R11 2.55570 0.00000 -0.00000 0.00001 0.00001 2.55571 R12 2.72362 -0.00000 0.00000 -0.00000 -0.00000 2.72361 R13 2.53577 0.00000 -0.00000 0.00000 0.00000 2.53577 R14 2.54332 -0.00000 0.00000 -0.00000 -0.00000 2.54331 R15 2.20817 0.00000 0.00000 0.00000 0.00000 2.20817 R16 2.04299 -0.00000 0.00000 -0.00000 -0.00000 2.04299 R17 2.04168 -0.00000 0.00000 -0.00001 -0.00001 2.04168 R18 2.92791 -0.00000 -0.00000 0.00001 0.00001 2.92792 R19 2.05755 -0.00000 0.00000 -0.00000 -0.00000 2.05755 R20 2.06679 -0.00000 0.00000 -0.00000 -0.00000 2.06678 R21 2.95348 -0.00000 0.00000 -0.00001 -0.00001 2.95346 R22 2.78857 0.00000 -0.00000 0.00001 0.00001 2.78859 R23 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R24 2.63570 0.00000 0.00000 0.00000 0.00000 2.63570 R25 2.62437 0.00000 -0.00000 0.00000 0.00000 2.62437 R26 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R27 2.64174 0.00000 0.00000 0.00000 0.00000 2.64174 R28 2.59413 0.00000 0.00000 0.00000 0.00000 2.59413 R29 2.05612 -0.00000 0.00000 -0.00000 -0.00000 2.05611 R30 2.58129 -0.00000 0.00000 -0.00001 -0.00001 2.58128 R31 2.61198 0.00000 0.00000 -0.00000 -0.00000 2.61198 R32 2.04999 -0.00000 0.00000 -0.00001 -0.00001 2.04998 R33 2.64172 -0.00000 0.00000 -0.00000 -0.00000 2.64172 R34 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R35 2.76994 0.00000 -0.00000 0.00000 0.00000 2.76994 R36 2.65045 0.00000 0.00000 -0.00000 -0.00000 2.65045 R37 2.65134 0.00000 -0.00000 0.00000 0.00000 2.65134 R38 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R39 2.05166 -0.00000 0.00000 -0.00000 -0.00000 2.05166 R40 2.65187 0.00000 -0.00000 0.00000 0.00000 2.65188 R41 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R42 2.65234 0.00000 -0.00000 0.00000 0.00000 2.65235 R43 2.69325 -0.00000 0.00000 -0.00000 -0.00000 2.69325 R44 2.61577 -0.00000 0.00000 -0.00000 -0.00000 2.61576 R45 2.05004 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R46 2.04955 -0.00000 0.00000 -0.00000 -0.00000 2.04955 A1 1.54790 0.00000 0.00000 -0.00000 -0.00000 1.54790 A2 1.88657 -0.00000 -0.00000 0.00000 0.00000 1.88657 A3 1.78203 0.00000 -0.00000 0.00000 0.00000 1.78203 A4 1.77345 0.00000 0.00000 0.00000 0.00000 1.77346 A5 1.91517 -0.00000 0.00000 -0.00001 -0.00001 1.91516 A6 2.10017 -0.00000 0.00000 -0.00001 -0.00001 2.10017 A7 2.25868 0.00000 -0.00000 0.00002 0.00002 2.25869 A8 1.95590 0.00000 0.00000 0.00000 0.00000 1.95590 A9 2.02378 -0.00000 -0.00000 -0.00000 -0.00000 2.02378 A10 2.14586 0.00000 -0.00000 0.00000 0.00000 2.14587 A11 2.11350 0.00000 0.00000 -0.00000 -0.00000 2.11349 A12 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A13 2.21739 -0.00000 0.00000 -0.00001 -0.00001 2.21738 A14 2.13562 -0.00000 -0.00000 0.00000 0.00000 2.13563 A15 1.94832 -0.00000 0.00000 -0.00000 -0.00000 1.94832 A16 1.88011 -0.00000 -0.00000 -0.00000 -0.00000 1.88011 A17 1.91403 0.00000 -0.00000 0.00001 0.00001 1.91404 A18 1.92470 0.00000 0.00000 -0.00001 -0.00001 1.92469 A19 1.88348 -0.00000 -0.00000 0.00000 0.00000 1.88348 A20 1.91326 -0.00000 -0.00000 0.00000 0.00000 1.91326 A21 1.81943 -0.00000 0.00000 -0.00000 -0.00000 1.81943 A22 1.93770 -0.00000 -0.00000 -0.00000 -0.00000 1.93770 A23 1.95566 0.00000 0.00000 0.00000 0.00000 1.95567 A24 1.89750 0.00000 0.00000 -0.00001 -0.00001 1.89749 A25 1.94318 -0.00000 0.00000 -0.00000 -0.00000 1.94318 A26 1.90849 -0.00000 -0.00000 0.00001 0.00001 1.90850 A27 2.09076 0.00000 0.00000 -0.00000 -0.00000 2.09076 A28 2.11262 0.00000 -0.00000 0.00000 0.00000 2.11263 A29 2.07285 -0.00000 -0.00000 -0.00000 -0.00000 2.07284 A30 2.08352 0.00000 0.00000 -0.00000 -0.00000 2.08352 A31 2.12271 -0.00000 0.00000 -0.00001 -0.00001 2.12270 A32 2.07486 0.00000 -0.00000 0.00001 0.00001 2.07487 A33 2.07049 0.00000 -0.00000 0.00000 0.00000 2.07049 A34 2.08754 0.00000 0.00000 -0.00000 -0.00000 2.08753 A35 2.12416 -0.00000 -0.00000 0.00000 0.00000 2.12416 A36 2.04493 0.00000 0.00000 0.00000 0.00000 2.04493 A37 2.07996 -0.00000 -0.00000 -0.00000 -0.00000 2.07996 A38 2.15715 0.00000 -0.00000 0.00000 0.00000 2.15715 A39 2.13960 -0.00000 0.00000 -0.00001 -0.00001 2.13959 A40 2.06786 -0.00000 -0.00000 -0.00000 -0.00000 2.06786 A41 2.11445 -0.00000 0.00000 -0.00000 -0.00000 2.11445 A42 2.09897 0.00000 -0.00000 0.00001 0.00001 2.09898 A43 2.23430 0.00000 0.00000 -0.00000 -0.00000 2.23430 A44 2.04422 -0.00000 -0.00000 -0.00000 -0.00000 2.04422 A45 2.00451 -0.00000 -0.00000 0.00000 0.00000 2.00452 A46 1.96491 -0.00000 -0.00000 -0.00000 -0.00000 1.96491 A47 2.18469 0.00000 0.00000 0.00001 0.00001 2.18470 A48 2.13226 -0.00000 -0.00000 -0.00000 -0.00000 2.13225 A49 1.95022 -0.00000 0.00000 -0.00000 -0.00000 1.95022 A50 2.09984 0.00000 -0.00000 0.00001 0.00001 2.09984 A51 2.23309 -0.00000 0.00000 -0.00000 -0.00000 2.23308 A52 2.00568 0.00000 -0.00000 0.00000 0.00000 2.00569 A53 2.09346 0.00000 -0.00000 0.00000 0.00000 2.09347 A54 2.18402 -0.00000 0.00000 -0.00001 -0.00001 2.18401 A55 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08564 -0.00000 -0.00000 0.00000 0.00000 2.08564 A57 2.07508 -0.00000 0.00000 -0.00000 -0.00000 2.07508 A58 2.10882 0.00000 -0.00000 0.00000 0.00000 2.10882 A59 2.10082 0.00000 0.00000 -0.00000 -0.00000 2.10082 A60 2.07353 -0.00000 -0.00000 -0.00000 -0.00000 2.07353 A61 2.09197 -0.00000 -0.00000 0.00000 0.00000 2.09197 A62 2.10264 0.00000 0.00000 -0.00000 -0.00000 2.10264 A63 2.08857 0.00000 0.00000 -0.00000 -0.00000 2.08857 A64 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A65 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09498 A66 2.09845 0.00000 -0.00000 0.00000 0.00000 2.09846 A67 2.09315 0.00000 -0.00000 0.00000 0.00000 2.09315 A68 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A69 2.10224 -0.00000 0.00000 -0.00000 -0.00000 2.10224 A70 2.10760 0.00000 0.00000 -0.00000 -0.00000 2.10759 A71 2.07246 -0.00000 0.00000 -0.00000 -0.00000 2.07245 A72 2.10313 0.00000 -0.00000 0.00000 0.00000 2.10314 A73 3.14021 -0.00000 -0.00000 0.00000 0.00000 3.14021 A74 3.14162 -0.00000 0.00000 0.00004 0.00004 3.14166 D1 -0.01342 0.00000 0.00000 0.00002 0.00002 -0.01339 D2 3.07363 0.00000 0.00000 0.00000 0.00000 3.07363 D3 0.00451 -0.00000 -0.00000 -0.00003 -0.00003 0.00448 D4 3.13706 -0.00000 -0.00000 -0.00002 -0.00003 3.13703 D5 -2.98303 0.00000 0.00000 -0.00008 -0.00008 -2.98311 D6 -0.94291 0.00000 0.00000 -0.00009 -0.00009 -0.94301 D7 1.19668 0.00000 0.00000 -0.00008 -0.00008 1.19660 D8 0.00422 -0.00000 -0.00000 -0.00004 -0.00004 0.00418 D9 3.13596 -0.00000 -0.00000 0.00000 0.00000 3.13596 D10 -0.01365 0.00000 0.00000 0.00003 0.00003 -0.01362 D11 3.13111 0.00000 0.00000 0.00001 0.00001 3.13112 D12 -0.01478 -0.00000 -0.00000 -0.00001 -0.00001 -0.01479 D13 -3.02448 -0.00000 0.00000 -0.00004 -0.00004 -3.02452 D14 0.00656 0.00000 0.00000 0.00003 0.00004 0.00660 D15 -3.12537 -0.00000 -0.00000 -0.00001 -0.00001 -3.12538 D16 0.01895 -0.00000 -0.00000 -0.00001 -0.00001 0.01893 D17 -3.12564 0.00000 0.00000 0.00001 0.00001 -3.12564 D18 3.01308 -0.00000 -0.00000 0.00002 0.00002 3.01310 D19 -0.13151 0.00000 -0.00000 0.00004 0.00004 -0.13147 D20 1.71296 0.00000 -0.00000 0.00006 0.00006 1.71302 D21 -0.40249 0.00000 -0.00000 0.00008 0.00007 -0.40241 D22 -2.48375 0.00000 -0.00000 0.00007 0.00007 -2.48368 D23 -1.26771 -0.00000 -0.00000 0.00003 0.00003 -1.26769 D24 2.90003 0.00000 -0.00000 0.00004 0.00004 2.90007 D25 0.81877 -0.00000 -0.00000 0.00004 0.00004 0.81880 D26 0.01880 -0.00000 -0.00000 -0.00001 -0.00001 0.01879 D27 -3.07012 -0.00000 -0.00000 0.00001 0.00001 -3.07011 D28 -0.01570 -0.00000 0.00000 -0.00002 -0.00002 -0.01572 D29 3.13271 0.00000 0.00000 -0.00000 -0.00000 3.13271 D30 1.18978 -0.00000 0.00000 -0.00002 -0.00002 1.18976 D31 -0.87804 0.00000 0.00000 -0.00001 -0.00001 -0.87805 D32 -2.98159 0.00000 0.00000 -0.00001 -0.00001 -2.98160 D33 -3.00407 -0.00000 0.00000 -0.00003 -0.00003 -3.00410 D34 1.21129 0.00000 0.00000 -0.00002 -0.00002 1.21128 D35 -0.89225 0.00000 0.00000 -0.00002 -0.00002 -0.89228 D36 -0.91466 -0.00000 0.00000 -0.00003 -0.00003 -0.91469 D37 -2.98247 -0.00000 0.00000 -0.00002 -0.00002 -2.98250 D38 1.19716 0.00000 0.00000 -0.00003 -0.00003 1.19714 D39 -0.09321 0.00000 -0.00000 0.00002 0.00002 -0.09319 D40 -3.10679 0.00000 -0.00000 0.00002 0.00002 -3.10677 D41 1.89847 -0.00000 -0.00000 0.00001 0.00001 1.89848 D42 -1.11510 -0.00000 -0.00000 0.00001 0.00001 -1.11510 D43 -2.25987 -0.00000 -0.00000 0.00001 0.00001 -2.25986 D44 1.00974 -0.00000 -0.00000 0.00001 0.00001 1.00974 D45 0.21451 0.00000 -0.00000 0.00017 0.00016 0.21468 D46 -2.94648 0.00000 -0.00000 0.00013 0.00013 -2.94635 D47 -1.81551 0.00000 -0.00000 0.00017 0.00016 -1.81535 D48 1.30668 0.00000 -0.00000 0.00013 0.00013 1.30681 D49 2.37061 0.00000 -0.00000 0.00017 0.00017 2.37077 D50 -0.79038 0.00000 -0.00000 0.00014 0.00013 -0.79025 D51 -3.03401 -0.00000 -0.00000 0.00001 0.00001 -3.03400 D52 0.03722 0.00000 -0.00000 0.00001 0.00001 0.03723 D53 -0.01752 0.00000 -0.00000 0.00001 0.00001 -0.01751 D54 3.05371 0.00000 -0.00000 0.00001 0.00001 3.05372 D55 -0.00911 -0.00000 0.00000 -0.00003 -0.00003 -0.00915 D56 3.06704 0.00000 0.00000 -0.00002 -0.00002 3.06702 D57 -3.02398 -0.00000 0.00000 -0.00004 -0.00004 -3.02401 D58 0.05218 -0.00000 0.00000 -0.00002 -0.00002 0.05216 D59 -3.13560 0.00000 -0.00000 0.00001 0.00001 -3.13559 D60 -0.04222 -0.00000 -0.00000 0.00001 0.00001 -0.04221 D61 0.07441 -0.00000 -0.00000 0.00001 0.00001 0.07442 D62 -3.11539 -0.00000 -0.00000 0.00001 0.00001 -3.11538 D63 -3.12453 -0.00000 0.00000 -0.00002 -0.00002 -3.12455 D64 0.06644 0.00000 0.00000 -0.00003 -0.00003 0.06642 D65 0.06573 -0.00000 0.00000 -0.00001 -0.00001 0.06572 D66 -3.02648 0.00000 0.00000 -0.00002 -0.00002 -3.02650 D67 -0.03045 0.00000 -0.00000 0.00001 0.00001 -0.03045 D68 3.05937 -0.00000 -0.00000 0.00002 0.00002 3.05939 D69 3.04633 0.00000 -0.00000 0.00003 0.00003 3.04636 D70 -0.02805 -0.00000 -0.00000 0.00001 0.00001 -0.02804 D71 0.03911 0.00000 0.00000 -0.00002 -0.00002 0.03909 D72 3.12120 -0.00000 0.00000 -0.00004 -0.00004 3.12115 D73 -3.08346 0.00000 0.00000 0.00001 0.00001 -3.08344 D74 -0.00137 0.00000 0.00000 -0.00001 -0.00001 -0.00138 D75 0.00520 0.00000 0.00000 0.00003 0.00003 0.00523 D76 3.13957 0.00000 0.00000 0.00002 0.00002 3.13958 D77 -3.12649 0.00000 -0.00000 0.00003 0.00003 -3.12646 D78 0.00788 -0.00000 -0.00000 0.00001 0.00001 0.00789 D79 -3.10808 -0.00000 -0.00000 0.00013 0.00013 -3.10796 D80 0.03187 -0.00000 -0.00000 0.00012 0.00012 0.03200 D81 0.04107 0.00000 -0.00000 0.00014 0.00014 0.04121 D82 -3.10216 0.00000 -0.00000 0.00014 0.00014 -3.10202 D83 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D84 0.00372 0.00000 -0.00000 0.00001 0.00001 0.00373 D85 0.00148 -0.00000 -0.00000 0.00000 0.00000 0.00149 D86 -3.13625 0.00000 -0.00000 0.00002 0.00002 -3.13623 D87 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D88 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D89 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D90 3.14019 -0.00000 0.00000 -0.00001 -0.00001 3.14018 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14073 0.00000 -0.00000 0.00000 0.00000 -3.14073 D93 3.13715 0.00000 0.00000 -0.00001 -0.00001 3.13714 D94 -0.00294 -0.00000 0.00000 -0.00001 -0.00001 -0.00295 D95 -0.00035 0.00000 -0.00000 -0.00000 -0.00000 -0.00035 D96 -3.14091 0.00000 -0.00000 0.00000 0.00000 -3.14091 D97 3.13975 0.00000 0.00000 -0.00001 -0.00000 3.13975 D98 -0.00081 0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D99 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00047 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D102 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D103 0.00039 0.00000 -0.00000 0.00000 0.00000 0.00039 D104 -3.14115 0.00000 -0.00000 0.00000 0.00000 -3.14115 D105 -3.14129 0.00000 -0.00000 0.00000 0.00000 -3.14129 D106 0.00035 -0.00000 -0.00000 0.00000 0.00000 0.00035 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000937 0.000006 NO RMS Displacement 0.000181 0.000004 NO Predicted change in Energy=-1.024576D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.206922 5.350545 7.782800 2 9 0 0.041746 7.359965 1.085166 3 9 0 2.843986 10.170923 4.826210 4 8 0 2.579005 5.935237 5.058038 5 1 0 1.627507 5.765668 5.066813 6 7 0 4.917433 6.183208 1.624163 7 7 0 4.778948 8.223192 2.626101 8 7 0 4.642681 7.223016 3.540045 9 7 0 1.786895 7.728797 8.793368 10 7 0 0.043574 9.114076 16.068945 11 6 0 4.944540 7.538507 1.504258 12 6 0 4.714633 6.023895 2.918775 13 6 0 4.293842 7.526948 4.905040 14 6 0 2.777982 7.336682 5.163057 15 6 0 1.981125 8.100567 4.056633 16 6 0 1.298769 7.382795 3.072753 17 6 0 0.701688 8.066307 2.021587 18 6 0 0.722341 9.462104 1.946809 19 6 0 1.427364 10.131330 2.916107 20 6 0 2.060515 9.488292 3.941513 21 6 0 2.390173 7.853436 6.489756 22 6 0 2.107966 7.132631 7.634868 23 6 0 1.826124 5.505165 9.429635 24 6 0 1.639201 6.841616 9.794590 25 6 0 1.298450 7.308488 11.141606 26 6 0 1.175326 6.418691 12.218765 27 6 0 0.852910 6.877419 13.484658 28 6 0 0.646248 8.248738 13.699272 29 6 0 0.768366 9.147183 12.627887 30 6 0 1.090968 8.677780 11.366299 31 6 0 0.315022 8.725052 15.001048 32 1 0 5.099968 8.042319 0.560435 33 1 0 4.616555 5.089435 3.452114 34 1 0 1.276727 6.299825 3.072281 35 1 0 0.151093 9.959911 1.165967 36 1 0 2.330107 8.930666 6.602750 37 1 0 1.746322 4.627268 10.056194 38 1 0 1.335621 5.354842 12.072971 39 1 0 0.759948 6.184278 14.313757 40 1 0 0.608732 10.206962 12.795949 41 1 0 1.188101 9.363818 10.531902 42 1 0 4.583097 8.558512 5.099231 43 1 0 4.836482 6.859906 5.580884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.320113 0.000000 3 F 5.690634 5.454305 0.000000 4 O 2.811518 4.924556 4.250293 0.000000 5 H 2.807959 4.572738 4.576460 0.966530 0.000000 6 N 6.780044 5.044562 5.518528 4.161879 4.780146 7 N 6.438863 5.055762 3.518268 3.998600 4.682743 8 N 5.238323 5.216684 3.685062 2.867304 3.680511 9 N 2.617967 7.911887 4.777004 4.218647 4.215032 10 N 9.354381 15.086105 11.634360 11.737695 11.608945 11 C 7.190397 4.923912 4.730465 4.560218 5.180489 12 C 5.513687 5.194524 4.933099 3.024105 3.769761 13 C 4.168148 5.718360 3.016439 2.344699 3.199628 14 C 3.336749 4.910879 2.854951 1.419390 1.949601 15 C 4.636584 3.624818 2.371319 2.459456 2.568514 16 C 5.209541 2.351836 3.638127 2.770521 2.588328 17 C 6.544667 1.345856 4.109107 4.157622 3.927274 18 C 7.291618 2.371630 3.646197 5.056258 4.921117 19 C 6.866463 3.598993 2.378419 4.849881 4.870791 20 C 5.647819 4.094377 1.364734 3.760274 3.913020 21 C 2.823119 5.913394 2.888612 2.401033 2.639167 22 C 1.790951 6.871648 4.202560 2.880222 2.948616 23 C 1.697346 8.732380 6.633014 4.456754 4.375104 24 C 2.567664 8.869871 6.100868 4.913214 4.848678 25 C 3.992548 10.134789 7.103974 6.366745 6.276280 26 C 4.677917 11.230673 8.456568 7.313005 7.195924 27 C 6.056062 12.435363 9.475246 8.653036 8.526202 28 C 6.770515 12.659819 9.341096 9.151981 9.035920 29 C 6.321295 11.702843 8.137715 8.420072 8.327221 30 C 5.015707 10.418216 6.933637 7.037752 6.960733 31 C 8.189608 13.985346 10.583645 10.572233 10.448425 32 H 8.232734 5.130942 5.274205 5.569873 6.127688 33 H 4.962797 5.629088 5.554428 2.728733 3.463951 34 H 4.894424 2.568599 4.529676 2.402517 2.094404 35 H 8.321969 2.603499 4.549019 6.102539 5.915072 36 H 3.771598 6.176361 2.226748 3.379449 3.587473 37 H 2.429734 9.531661 7.699982 5.233136 5.118984 38 H 4.377757 11.243954 8.830931 7.147877 7.024260 39 H 6.741087 13.300139 10.500006 9.436065 9.296982 40 H 7.160353 12.065211 8.277343 9.055654 8.972321 41 H 4.970102 9.724730 5.995690 6.607039 6.557969 42 H 4.810280 6.178439 2.387241 3.301462 4.066515 43 H 3.747157 6.591740 3.937309 2.494911 3.429161 6 7 8 9 10 6 N 0.000000 7 N 2.276970 0.000000 8 N 2.197110 1.361695 0.000000 9 N 7.974121 6.872553 6.000727 0.000000 10 N 15.524053 14.280318 13.479660 7.608692 0.000000 11 C 1.360863 1.324668 2.082086 7.945946 15.447718 12 C 1.320049 2.219618 1.352422 6.781532 14.293180 13 C 3.599813 2.431799 1.441275 4.630834 12.050582 14 C 4.293195 3.350509 2.474710 3.783538 11.383080 15 C 4.267913 3.144721 2.849708 4.755270 12.209707 16 C 4.078253 3.607965 3.380183 5.751819 13.170948 17 C 4.634276 4.124815 4.306772 6.866484 14.101745 18 C 5.334234 4.295626 4.787586 7.142339 14.142722 19 C 5.425622 3.867585 4.380166 6.359530 13.264495 20 C 4.945268 3.274243 3.458357 5.168286 12.299703 21 C 5.731553 4.557499 3.764574 2.384555 9.942665 22 C 6.702468 5.780243 4.816692 1.341873 8.906262 23 C 8.422668 7.899046 6.750650 2.313205 7.764158 24 C 8.828147 7.946948 6.948790 1.345864 6.861314 25 C 10.244267 9.244694 8.305114 2.435049 5.395696 26 C 11.238523 10.404879 9.380280 3.718029 4.834238 27 C 12.556816 11.624678 10.647870 4.858537 3.512292 28 C 12.973731 11.819263 10.965102 5.063527 2.593719 29 C 12.127730 10.815463 10.064870 4.213402 3.516717 30 C 10.759830 9.497311 8.716723 2.829286 4.837589 31 C 14.373037 13.165022 12.342582 6.457106 1.168516 32 H 2.149681 2.098272 3.123851 8.880086 16.347161 33 H 2.151342 3.244858 2.135552 6.595620 14.010508 34 H 3.919870 4.020444 3.521467 5.918874 13.354923 35 H 6.098478 5.154147 5.770720 8.113628 14.927349 36 H 6.247328 4.723461 4.200503 2.557024 9.740160 37 H 9.141994 8.793963 7.588610 3.349009 7.693112 38 H 11.076694 10.455968 9.340104 4.073709 5.636403 39 H 13.353295 12.526406 11.499020 5.823647 3.489641 40 H 12.631876 11.169237 10.528458 4.852837 3.496613 41 H 10.167202 8.757676 8.087225 2.460558 5.659608 42 H 4.222552 2.503431 2.053816 4.706784 11.884887 43 H 4.014986 3.254627 2.081929 4.513868 11.749582 11 12 13 14 15 11 C 0.000000 12 C 2.085130 0.000000 13 C 3.462493 2.526159 0.000000 14 C 4.256938 3.242041 1.549388 0.000000 15 C 3.951248 3.616539 2.529326 1.562906 0.000000 16 C 3.971910 3.679463 3.514046 2.561166 1.396004 17 C 4.306739 4.591310 4.637756 3.835647 2.404069 18 C 4.660798 5.357648 5.025095 4.368906 2.808858 19 C 4.592012 5.260910 4.353775 3.831843 2.394045 20 C 4.249644 4.482453 3.124581 2.576113 1.394754 21 C 5.610630 4.637051 2.498375 1.475656 2.479613 22 C 6.767220 5.501412 3.519304 2.569125 3.709009 23 C 8.756175 7.141699 5.536172 4.739639 5.969027 24 C 8.952124 7.576528 5.605755 4.795102 5.884387 25 C 10.306569 8.996412 6.922056 6.158966 7.161723 26 C 11.413221 9.958532 8.027698 7.293437 8.372479 27 C 12.677084 11.281813 9.266701 8.553705 9.573746 28 C 12.949830 11.735450 9.548007 8.845513 9.735724 29 C 11.990137 10.935941 8.642714 7.939783 8.719666 30 C 10.649311 9.567378 7.302786 6.566945 7.386256 31 C 14.317949 13.139031 10.917684 10.236200 11.088106 32 H 1.081104 3.127984 4.448712 5.203237 4.685507 33 H 3.146374 1.080410 2.855977 3.370133 4.046956 34 H 4.176827 3.452376 3.737354 2.774921 2.169746 35 H 5.380964 6.276182 6.087885 5.455146 3.893858 36 H 5.896439 5.263740 2.951084 2.194104 2.700660 37 H 9.583294 7.855202 6.436800 5.687534 6.936402 38 H 11.379384 9.780831 8.052847 7.331780 8.498079 39 H 13.543560 12.062789 10.139780 9.441176 10.505809 40 H 12.386370 11.485427 9.112023 8.438317 9.093734 41 H 9.946906 9.030571 6.684407 5.954955 6.644832 42 H 3.754315 3.346038 1.088808 2.180684 2.840243 43 H 4.134133 2.792953 1.093694 2.153906 3.466358 16 17 18 19 20 16 C 0.000000 17 C 1.388757 0.000000 18 C 2.433834 1.397951 0.000000 19 C 2.755998 2.364549 1.372757 0.000000 20 C 2.401691 2.748558 2.402133 1.365956 0.000000 21 C 3.617814 4.781300 5.099789 4.345891 3.045484 22 C 4.640072 5.861594 6.300827 5.632239 4.380897 23 C 6.649327 7.918522 8.536299 7.999154 6.785258 24 C 6.752174 7.924542 8.324377 7.627622 6.437461 25 C 8.069196 9.170887 9.461198 8.697350 7.561324 26 C 9.197514 10.340281 10.722903 10.019314 8.872367 27 C 10.433694 11.525551 11.824535 11.073040 9.967276 28 C 10.681692 11.679241 11.815178 10.974103 9.937328 29 C 9.731134 10.661441 10.685819 9.783736 8.788577 30 C 8.396611 9.372784 9.459274 8.580893 7.531560 31 C 12.043821 13.001917 13.081373 12.217230 11.222414 32 H 4.603893 4.634697 4.806396 4.837477 4.770829 33 H 4.051064 5.121949 6.045749 5.989904 5.111047 34 H 1.083194 2.134265 3.402064 3.837644 3.396500 35 H 3.405073 2.149645 1.088049 2.172842 3.401760 36 H 3.990043 4.938210 4.954304 3.980939 2.732363 37 H 7.520751 8.801884 9.496648 9.020936 7.817775 38 H 9.225935 10.429968 10.944628 10.328185 9.150491 39 H 11.317551 12.435549 12.794021 12.080195 10.963185 40 H 10.148528 10.985350 10.875273 9.913988 9.001399 41 H 7.718524 8.622389 8.598280 7.658110 6.649046 42 H 4.034320 4.977901 5.065538 4.147100 2.927153 43 H 4.368014 5.587533 6.074873 5.424512 4.159560 21 22 23 24 25 21 C 0.000000 22 C 1.382201 0.000000 23 C 3.804657 2.439113 0.000000 24 C 3.536900 2.229087 1.397939 0.000000 25 C 4.809213 3.603257 2.541900 1.465788 0.000000 26 C 6.029584 4.731980 3.006212 2.504131 1.402558 27 C 7.228032 5.988351 4.390152 3.773082 2.423679 28 C 7.427964 6.337138 5.210479 4.267609 2.801980 29 C 6.479250 5.548260 4.961044 3.755205 2.422977 30 C 5.113526 4.164775 3.789011 2.478372 1.403031 31 C 8.803865 7.746681 6.609972 5.692801 4.227183 32 H 6.521926 7.734805 9.788663 9.934194 11.267263 33 H 4.671590 5.288015 6.609849 7.222311 8.663851 34 H 3.915688 4.711870 6.430341 6.753841 8.132152 35 H 6.147638 7.325950 9.536179 9.294695 10.385560 36 H 1.084804 2.085076 4.469825 3.876766 4.929198 37 H 4.852029 3.502921 1.081503 2.232320 2.927055 38 H 6.207039 4.842913 2.692659 2.737458 2.164614 39 H 8.164479 6.879251 5.045054 4.650598 3.408280 40 H 6.962807 6.191605 5.909400 4.625535 3.407890 41 H 4.479416 3.770564 4.063406 2.666200 2.146695 42 H 2.690652 3.819537 5.972958 5.801780 6.990119 43 H 2.792415 3.426080 5.070549 5.289448 6.606098 26 27 28 29 30 26 C 0.000000 27 C 1.384511 0.000000 28 C 2.412654 1.403312 0.000000 29 C 2.788847 2.427558 1.403561 0.000000 30 C 2.416050 2.790236 2.413423 1.384202 0.000000 31 C 3.714906 2.450002 1.425204 2.452674 3.716951 32 H 12.407886 13.653939 13.874698 12.868834 11.543075 33 H 9.511212 10.863419 11.434544 10.745636 9.377650 34 H 9.147818 10.436994 10.822602 9.983761 8.630175 35 H 11.651336 12.717880 12.659266 11.507265 10.323469 36 H 6.259645 7.332025 7.325368 6.228016 4.928571 37 H 2.865649 4.197110 5.253306 5.291468 4.307263 38 H 1.085690 2.131692 3.390387 3.874476 3.406047 39 H 2.148600 1.084662 2.156970 3.408965 3.874872 40 H 3.873651 3.408783 2.156859 1.084831 2.148219 41 H 3.394031 3.874701 3.401359 2.148548 1.084575 42 H 8.177989 9.330368 9.463374 8.460459 7.175328 43 H 7.593431 8.850921 9.240949 8.452305 7.127732 31 32 33 34 35 31 C 0.000000 32 H 15.228037 0.000000 33 H 12.849077 4.161131 0.000000 34 H 12.210736 4.895184 3.572642 0.000000 35 H 13.891048 5.341835 6.992021 4.277536 0.000000 36 H 8.639111 6.706032 5.468950 4.527157 5.946937 37 H 6.579668 10.633859 7.215658 7.196737 10.488946 38 H 4.579691 12.406906 9.227901 9.050353 11.898424 39 H 2.669431 14.541044 11.577884 11.253942 13.692717 40 H 2.672973 13.212293 11.382398 10.500555 11.641604 41 H 4.598212 10.792553 8.952544 8.064853 9.442005 42 H 10.783792 4.597203 3.840392 4.488015 6.089101 43 H 10.614229 5.164535 2.777517 4.390744 7.145236 36 37 38 39 40 36 H 0.000000 37 H 5.548542 0.000000 38 H 6.610509 2.182986 0.000000 39 H 8.334727 4.639403 2.457740 0.000000 40 H 6.553455 6.319284 4.959247 4.302162 0.000000 41 H 4.114612 4.792997 4.297504 4.959357 2.484445 42 H 2.734050 6.933503 8.333225 10.254801 8.817734 43 H 3.407957 5.878960 7.527844 9.661143 9.007431 41 42 43 41 H 0.000000 42 H 6.456658 0.000000 43 H 6.640244 1.783663 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3460441 0.0570036 0.0542716 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2810.0504020823 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-28350.chk" B after Tr= -0.000159 0.000098 -0.000055 Rot= 1.000000 -0.000002 0.000000 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36813027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3055. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1905 40. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3055. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3205 987. Error on total polarization charges = 0.00474 SCF Done: E(RM06L) = -1754.60264451 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000473 -0.000000020 0.000001744 2 9 0.000002839 -0.000003161 0.000000532 3 9 -0.000000460 -0.000000505 0.000000029 4 8 -0.000000279 -0.000005747 0.000002240 5 1 0.000003929 -0.000000126 0.000000097 6 7 0.000003082 -0.000000230 0.000000950 7 7 0.000002137 0.000000168 -0.000001117 8 7 -0.000001005 -0.000002408 0.000001635 9 7 0.000000103 0.000000162 -0.000000789 10 7 -0.000005108 0.000002001 -0.000000869 11 6 0.000000285 0.000002257 -0.000000387 12 6 0.000003000 0.000001208 0.000002629 13 6 -0.000000513 -0.000001083 0.000001645 14 6 0.000001144 0.000009004 -0.000003423 15 6 0.000003490 -0.000006027 0.000005261 16 6 0.000001461 0.000000542 -0.000001336 17 6 -0.000001272 -0.000004336 -0.000002486 18 6 -0.000000054 -0.000003326 -0.000001827 19 6 0.000000573 -0.000001203 0.000000107 20 6 -0.000003119 -0.000000753 -0.000002529 21 6 -0.000000741 -0.000001952 -0.000001381 22 6 0.000000516 0.000000888 0.000001049 23 6 0.000002302 0.000001035 -0.000001515 24 6 -0.000001469 0.000001661 0.000001970 25 6 -0.000000985 0.000001460 -0.000000305 26 6 0.000000121 0.000000675 -0.000001655 27 6 -0.000001869 0.000002726 0.000001804 28 6 -0.000003423 0.000000491 -0.000000961 29 6 -0.000002973 0.000002048 -0.000000534 30 6 -0.000001259 -0.000000583 -0.000001444 31 6 0.000000270 0.000002053 -0.000000742 32 1 0.000001396 -0.000000083 -0.000000000 33 1 0.000002152 0.000000235 0.000002509 34 1 0.000001386 -0.000002405 0.000000024 35 1 -0.000000899 -0.000004046 -0.000001436 36 1 -0.000001191 0.000000868 -0.000000182 37 1 0.000001238 0.000000495 0.000001072 38 1 0.000000232 0.000001421 0.000000871 39 1 -0.000000933 0.000001837 0.000000205 40 1 -0.000003454 0.000001091 -0.000001331 41 1 -0.000002175 0.000001062 -0.000001328 42 1 0.000000148 0.000000807 -0.000000264 43 1 0.000000903 0.000001796 0.000001469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009004 RMS 0.000002078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004193 RMS 0.000000747 Search for a local minimum. Step number 18 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -6.81D-10 DEPred=-1.02D-09 R= 6.65D-01 Trust test= 6.65D-01 RLast= 5.25D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00096 0.00375 0.00618 0.01016 0.01154 Eigenvalues --- 0.01293 0.01545 0.01585 0.01612 0.01798 Eigenvalues --- 0.01820 0.01834 0.01999 0.02041 0.02047 Eigenvalues --- 0.02103 0.02119 0.02127 0.02169 0.02173 Eigenvalues --- 0.02192 0.02199 0.02205 0.02212 0.02231 Eigenvalues --- 0.02245 0.02272 0.02324 0.02358 0.02458 Eigenvalues --- 0.02467 0.02473 0.03509 0.04464 0.05102 Eigenvalues --- 0.05525 0.06439 0.06918 0.07146 0.07357 Eigenvalues --- 0.08250 0.08572 0.09390 0.12802 0.14780 Eigenvalues --- 0.15614 0.15853 0.15984 0.15993 0.16000 Eigenvalues --- 0.16003 0.16006 0.16014 0.16042 0.16152 Eigenvalues --- 0.17197 0.17323 0.20703 0.22055 0.22235 Eigenvalues --- 0.22860 0.23042 0.23537 0.23675 0.23841 Eigenvalues --- 0.24001 0.24363 0.24507 0.24931 0.24974 Eigenvalues --- 0.24994 0.25032 0.25679 0.26081 0.26226 Eigenvalues --- 0.26855 0.28685 0.32451 0.33566 0.34120 Eigenvalues --- 0.34390 0.34750 0.34847 0.35036 0.35081 Eigenvalues --- 0.35141 0.35194 0.35316 0.35443 0.35620 Eigenvalues --- 0.35874 0.36239 0.37715 0.38247 0.39151 Eigenvalues --- 0.40401 0.41451 0.41480 0.41795 0.42305 Eigenvalues --- 0.43843 0.44182 0.44811 0.45200 0.45408 Eigenvalues --- 0.46129 0.46413 0.46664 0.46921 0.49212 Eigenvalues --- 0.49662 0.50835 0.51363 0.51959 0.52727 Eigenvalues --- 0.53175 0.54050 0.54343 0.54905 0.55942 Eigenvalues --- 0.59427 0.68362 1.22507 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.91150862D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73305 0.26695 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006752 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38441 -0.00000 -0.00000 0.00000 0.00000 3.38441 R2 3.20752 -0.00000 -0.00000 0.00000 -0.00000 3.20752 R3 2.54330 -0.00000 0.00000 -0.00000 -0.00000 2.54329 R4 2.57897 0.00000 -0.00001 0.00001 0.00001 2.57898 R5 1.82648 -0.00000 0.00000 -0.00000 -0.00000 1.82647 R6 2.68226 0.00000 -0.00000 0.00001 0.00001 2.68227 R7 2.57166 0.00000 0.00000 0.00000 0.00000 2.57166 R8 2.49453 0.00000 0.00000 -0.00000 0.00000 2.49453 R9 2.57323 0.00000 0.00000 0.00000 0.00000 2.57323 R10 2.50326 -0.00000 -0.00000 -0.00000 -0.00000 2.50326 R11 2.55571 -0.00000 -0.00000 0.00000 -0.00000 2.55571 R12 2.72361 0.00000 0.00000 -0.00000 -0.00000 2.72361 R13 2.53577 -0.00000 -0.00000 0.00000 -0.00000 2.53577 R14 2.54331 0.00000 0.00000 -0.00000 0.00000 2.54331 R15 2.20817 0.00000 -0.00000 0.00000 0.00000 2.20817 R16 2.04299 0.00000 0.00000 -0.00000 0.00000 2.04299 R17 2.04168 0.00000 0.00000 -0.00000 0.00000 2.04168 R18 2.92792 -0.00000 -0.00000 -0.00001 -0.00001 2.92791 R19 2.05755 -0.00000 0.00000 -0.00000 -0.00000 2.05755 R20 2.06678 0.00000 0.00000 -0.00000 -0.00000 2.06678 R21 2.95346 -0.00000 0.00000 -0.00002 -0.00002 2.95345 R22 2.78859 -0.00000 -0.00000 0.00001 0.00000 2.78859 R23 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R24 2.63570 0.00000 -0.00000 0.00000 0.00000 2.63571 R25 2.62437 0.00000 -0.00000 0.00000 0.00000 2.62437 R26 2.04694 0.00000 0.00000 -0.00000 0.00000 2.04694 R27 2.64174 -0.00000 -0.00000 0.00000 0.00000 2.64175 R28 2.59413 0.00000 -0.00000 0.00000 0.00000 2.59414 R29 2.05611 0.00000 0.00000 -0.00000 -0.00000 2.05611 R30 2.58128 -0.00000 0.00000 -0.00000 -0.00000 2.58128 R31 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R32 2.04998 0.00000 0.00000 -0.00000 0.00000 2.04998 R33 2.64172 0.00000 0.00000 0.00000 0.00000 2.64172 R34 2.04374 0.00000 0.00000 -0.00000 -0.00000 2.04374 R35 2.76994 -0.00000 -0.00000 0.00000 -0.00000 2.76994 R36 2.65045 0.00000 0.00000 -0.00000 0.00000 2.65045 R37 2.65134 -0.00000 -0.00000 0.00000 -0.00000 2.65134 R38 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R39 2.05166 -0.00000 0.00000 -0.00000 -0.00000 2.05166 R40 2.65188 -0.00000 -0.00000 -0.00000 -0.00000 2.65187 R41 2.04971 0.00000 0.00000 -0.00000 -0.00000 2.04971 R42 2.65235 0.00000 -0.00000 0.00000 0.00000 2.65235 R43 2.69325 0.00000 0.00000 -0.00000 -0.00000 2.69324 R44 2.61576 0.00000 0.00000 -0.00000 0.00000 2.61576 R45 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R46 2.04955 0.00000 0.00000 -0.00000 0.00000 2.04955 A1 1.54790 -0.00000 0.00000 -0.00000 -0.00000 1.54790 A2 1.88657 -0.00000 -0.00000 -0.00001 -0.00001 1.88657 A3 1.78203 0.00000 -0.00000 0.00000 0.00000 1.78203 A4 1.77346 0.00000 -0.00000 0.00000 0.00000 1.77346 A5 1.91516 -0.00000 0.00000 -0.00000 -0.00000 1.91516 A6 2.10017 -0.00000 0.00000 -0.00000 -0.00000 2.10016 A7 2.25869 0.00000 -0.00000 0.00001 0.00001 2.25870 A8 1.95590 0.00000 -0.00000 0.00000 0.00000 1.95590 A9 2.02378 -0.00000 0.00000 -0.00000 -0.00000 2.02378 A10 2.14587 0.00000 -0.00000 0.00000 0.00000 2.14587 A11 2.11349 0.00000 0.00000 -0.00000 0.00000 2.11349 A12 1.93017 -0.00000 -0.00000 -0.00000 -0.00000 1.93017 A13 2.21738 0.00000 0.00000 0.00000 0.00000 2.21738 A14 2.13563 -0.00000 -0.00000 -0.00000 -0.00000 2.13563 A15 1.94832 -0.00000 0.00000 -0.00001 -0.00000 1.94831 A16 1.88011 -0.00000 0.00000 -0.00000 -0.00000 1.88010 A17 1.91404 0.00000 -0.00000 0.00001 0.00001 1.91404 A18 1.92469 0.00000 0.00000 -0.00000 0.00000 1.92470 A19 1.88348 0.00000 -0.00000 0.00000 0.00000 1.88348 A20 1.91326 -0.00000 -0.00000 -0.00000 -0.00000 1.91326 A21 1.81943 -0.00000 0.00000 -0.00001 -0.00001 1.81942 A22 1.93770 0.00000 0.00000 0.00000 0.00000 1.93770 A23 1.95567 -0.00000 -0.00000 -0.00001 -0.00001 1.95565 A24 1.89749 0.00000 0.00000 0.00001 0.00001 1.89750 A25 1.94318 0.00000 0.00000 0.00001 0.00001 1.94318 A26 1.90850 -0.00000 -0.00000 0.00000 -0.00000 1.90849 A27 2.09076 0.00000 0.00000 0.00001 0.00001 2.09077 A28 2.11263 -0.00000 -0.00000 0.00000 -0.00000 2.11263 A29 2.07284 -0.00000 0.00000 -0.00001 -0.00001 2.07284 A30 2.08352 0.00000 0.00000 0.00000 0.00001 2.08352 A31 2.12270 -0.00000 0.00000 -0.00000 0.00000 2.12270 A32 2.07487 -0.00000 -0.00000 -0.00000 -0.00001 2.07486 A33 2.07049 -0.00000 -0.00000 0.00000 0.00000 2.07049 A34 2.08753 0.00000 0.00000 0.00000 0.00000 2.08753 A35 2.12416 -0.00000 -0.00000 -0.00000 -0.00000 2.12416 A36 2.04493 -0.00000 -0.00000 0.00000 0.00000 2.04494 A37 2.07996 -0.00000 0.00000 -0.00000 -0.00000 2.07996 A38 2.15715 0.00000 -0.00000 0.00000 0.00000 2.15715 A39 2.13959 -0.00000 0.00000 -0.00001 -0.00000 2.13959 A40 2.06786 -0.00000 0.00000 -0.00001 -0.00001 2.06785 A41 2.11445 0.00000 0.00000 -0.00000 -0.00000 2.11445 A42 2.09898 0.00000 -0.00000 0.00001 0.00001 2.09899 A43 2.23430 -0.00000 0.00000 -0.00000 -0.00000 2.23430 A44 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 A45 2.00452 -0.00000 -0.00000 0.00000 -0.00000 2.00452 A46 1.96491 0.00000 0.00000 -0.00000 0.00000 1.96491 A47 2.18470 -0.00000 -0.00000 0.00000 0.00000 2.18470 A48 2.13225 0.00000 0.00000 -0.00000 0.00000 2.13225 A49 1.95022 0.00000 0.00000 0.00000 0.00000 1.95022 A50 2.09984 -0.00000 -0.00000 -0.00000 -0.00000 2.09984 A51 2.23308 -0.00000 0.00000 -0.00000 0.00000 2.23308 A52 2.00569 -0.00000 -0.00000 -0.00000 -0.00000 2.00568 A53 2.09347 0.00000 -0.00000 0.00000 0.00000 2.09347 A54 2.18401 0.00000 0.00000 0.00000 0.00000 2.18401 A55 2.12246 0.00000 -0.00000 0.00000 0.00000 2.12246 A56 2.08564 -0.00000 -0.00000 -0.00000 -0.00000 2.08564 A57 2.07508 0.00000 0.00000 -0.00000 -0.00000 2.07508 A58 2.10882 -0.00000 -0.00000 0.00000 0.00000 2.10882 A59 2.10082 0.00000 0.00000 0.00000 0.00000 2.10082 A60 2.07353 -0.00000 0.00000 -0.00000 -0.00000 2.07353 A61 2.09197 -0.00000 -0.00000 0.00000 0.00000 2.09197 A62 2.10264 0.00000 0.00000 -0.00000 -0.00000 2.10264 A63 2.08857 0.00000 0.00000 -0.00000 0.00000 2.08857 A64 2.08975 0.00000 0.00000 -0.00000 -0.00000 2.08975 A65 2.09498 -0.00000 0.00000 -0.00000 0.00000 2.09498 A66 2.09846 0.00000 -0.00000 0.00000 0.00000 2.09846 A67 2.09315 -0.00000 -0.00000 0.00000 0.00000 2.09315 A68 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A69 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A70 2.10759 0.00000 0.00000 0.00000 0.00000 2.10760 A71 2.07245 -0.00000 0.00000 -0.00000 -0.00000 2.07245 A72 2.10314 -0.00000 -0.00000 0.00000 0.00000 2.10314 A73 3.14021 -0.00000 -0.00000 -0.00000 -0.00000 3.14021 A74 3.14166 -0.00000 -0.00001 -0.00003 -0.00004 3.14163 D1 -0.01339 -0.00000 -0.00001 -0.00000 -0.00001 -0.01340 D2 3.07363 -0.00000 -0.00000 -0.00000 -0.00000 3.07363 D3 0.00448 0.00000 0.00001 0.00000 0.00001 0.00450 D4 3.13703 -0.00000 0.00001 0.00001 0.00001 3.13704 D5 -2.98311 0.00000 0.00002 0.00002 0.00004 -2.98307 D6 -0.94301 0.00000 0.00002 0.00002 0.00005 -0.94296 D7 1.19660 0.00000 0.00002 0.00002 0.00004 1.19664 D8 0.00418 0.00000 0.00001 -0.00001 0.00001 0.00418 D9 3.13596 -0.00000 -0.00000 -0.00000 -0.00000 3.13596 D10 -0.01362 -0.00000 -0.00001 0.00001 0.00000 -0.01361 D11 3.13112 -0.00000 -0.00000 -0.00001 -0.00001 3.13112 D12 -0.01479 0.00000 0.00000 0.00001 0.00002 -0.01478 D13 -3.02452 0.00000 0.00001 -0.00002 -0.00000 -3.02452 D14 0.00660 -0.00000 -0.00001 -0.00000 -0.00001 0.00658 D15 -3.12538 -0.00000 0.00000 -0.00001 -0.00000 -3.12539 D16 0.01893 -0.00000 0.00000 -0.00002 -0.00001 0.01892 D17 -3.12564 -0.00000 -0.00000 0.00000 -0.00000 -3.12564 D18 3.01310 0.00000 -0.00000 0.00001 0.00001 3.01311 D19 -0.13147 0.00000 -0.00001 0.00003 0.00002 -0.13145 D20 1.71302 0.00000 -0.00002 0.00002 0.00001 1.71302 D21 -0.40241 0.00000 -0.00002 0.00003 0.00001 -0.40240 D22 -2.48368 0.00000 -0.00002 0.00003 0.00001 -2.48367 D23 -1.26769 -0.00000 -0.00001 -0.00001 -0.00002 -1.26770 D24 2.90007 -0.00000 -0.00001 -0.00000 -0.00002 2.90005 D25 0.81880 -0.00000 -0.00001 -0.00000 -0.00001 0.81879 D26 0.01879 0.00000 0.00000 -0.00000 -0.00000 0.01879 D27 -3.07011 -0.00000 -0.00000 -0.00000 -0.00001 -3.07011 D28 -0.01572 0.00000 0.00000 0.00000 0.00001 -0.01571 D29 3.13271 0.00000 0.00000 -0.00000 -0.00000 3.13271 D30 1.18976 0.00000 0.00000 -0.00000 0.00000 1.18976 D31 -0.87805 -0.00000 0.00000 -0.00001 -0.00000 -0.87805 D32 -2.98160 -0.00000 0.00000 -0.00002 -0.00001 -2.98161 D33 -3.00410 0.00000 0.00001 -0.00001 -0.00001 -3.00411 D34 1.21128 -0.00000 0.00001 -0.00002 -0.00001 1.21126 D35 -0.89228 -0.00000 0.00001 -0.00002 -0.00002 -0.89230 D36 -0.91469 0.00000 0.00001 -0.00001 -0.00001 -0.91469 D37 -2.98250 -0.00000 0.00001 -0.00002 -0.00001 -2.98251 D38 1.19714 -0.00000 0.00001 -0.00003 -0.00002 1.19712 D39 -0.09319 -0.00000 -0.00000 -0.00002 -0.00002 -0.09321 D40 -3.10677 -0.00000 -0.00000 -0.00002 -0.00002 -3.10679 D41 1.89848 -0.00000 -0.00000 -0.00002 -0.00002 1.89846 D42 -1.11510 -0.00000 -0.00000 -0.00002 -0.00002 -1.11512 D43 -2.25986 0.00000 -0.00000 -0.00001 -0.00001 -2.25987 D44 1.00974 0.00000 -0.00000 -0.00001 -0.00001 1.00973 D45 0.21468 -0.00000 -0.00004 0.00005 0.00000 0.21468 D46 -2.94635 -0.00000 -0.00004 0.00003 -0.00000 -2.94635 D47 -1.81535 0.00000 -0.00004 0.00006 0.00001 -1.81533 D48 1.30681 0.00000 -0.00003 0.00004 0.00001 1.30682 D49 2.37077 -0.00000 -0.00004 0.00004 -0.00000 2.37077 D50 -0.79025 -0.00000 -0.00004 0.00003 -0.00001 -0.79026 D51 -3.03400 -0.00000 -0.00000 -0.00000 -0.00001 -3.03401 D52 0.03723 0.00000 -0.00000 -0.00000 -0.00000 0.03722 D53 -0.01751 -0.00000 -0.00000 -0.00000 -0.00001 -0.01752 D54 3.05372 0.00000 -0.00000 0.00000 -0.00000 3.05372 D55 -0.00915 0.00000 0.00001 0.00001 0.00002 -0.00913 D56 3.06702 0.00000 0.00000 0.00000 0.00001 3.06703 D57 -3.02401 0.00000 0.00001 0.00001 0.00002 -3.02400 D58 0.05216 -0.00000 0.00000 -0.00000 0.00000 0.05216 D59 -3.13559 -0.00000 -0.00000 0.00000 -0.00000 -3.13559 D60 -0.04221 0.00000 -0.00000 0.00000 0.00000 -0.04221 D61 0.07442 -0.00000 -0.00000 -0.00000 -0.00000 0.07442 D62 -3.11538 -0.00000 -0.00000 0.00000 -0.00000 -3.11539 D63 -3.12455 0.00000 0.00000 0.00000 0.00001 -3.12454 D64 0.06642 0.00000 0.00001 0.00001 0.00001 0.06643 D65 0.06572 -0.00000 0.00000 0.00000 0.00000 0.06572 D66 -3.02650 0.00000 0.00001 0.00000 0.00001 -3.02649 D67 -0.03045 -0.00000 -0.00000 -0.00000 -0.00001 -0.03045 D68 3.05939 -0.00000 -0.00000 -0.00001 -0.00001 3.05937 D69 3.04636 -0.00000 -0.00001 -0.00000 -0.00001 3.04635 D70 -0.02804 0.00000 -0.00000 0.00000 0.00000 -0.02804 D71 0.03909 -0.00000 0.00001 -0.00002 -0.00001 0.03908 D72 3.12115 -0.00000 0.00001 -0.00002 -0.00001 3.12115 D73 -3.08344 -0.00000 -0.00000 -0.00001 -0.00001 -3.08345 D74 -0.00138 -0.00000 0.00000 -0.00001 -0.00000 -0.00138 D75 0.00523 -0.00000 -0.00001 -0.00001 -0.00001 0.00522 D76 3.13958 -0.00000 -0.00000 0.00000 -0.00000 3.13958 D77 -3.12646 0.00000 -0.00001 -0.00001 -0.00002 -3.12648 D78 0.00789 0.00000 -0.00000 -0.00000 -0.00000 0.00789 D79 -3.10796 0.00000 -0.00003 -0.00007 -0.00011 -3.10806 D80 0.03200 -0.00000 -0.00003 -0.00007 -0.00011 0.03189 D81 0.04121 -0.00000 -0.00004 -0.00008 -0.00012 0.04109 D82 -3.10202 -0.00000 -0.00004 -0.00008 -0.00012 -3.10214 D83 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D84 0.00373 -0.00000 -0.00000 -0.00001 -0.00001 0.00372 D85 0.00149 0.00000 -0.00000 -0.00000 -0.00000 0.00148 D86 -3.13623 -0.00000 -0.00000 -0.00001 -0.00001 -3.13625 D87 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D88 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D89 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D90 3.14018 0.00000 0.00000 0.00000 0.00000 3.14019 D91 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14073 0.00000 -0.00000 -0.00000 -0.00000 -3.14073 D93 3.13714 -0.00000 0.00000 0.00001 0.00001 3.13715 D94 -0.00295 0.00000 0.00000 0.00001 0.00001 -0.00294 D95 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D96 -3.14091 0.00000 -0.00000 0.00000 0.00000 -3.14091 D97 3.13975 0.00000 0.00000 0.00000 0.00001 3.13975 D98 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D99 0.00047 -0.00000 -0.00000 -0.00000 -0.00000 0.00047 D100 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D101 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D102 -0.00047 -0.00000 0.00000 -0.00000 -0.00000 -0.00047 D103 0.00039 0.00000 -0.00000 -0.00000 -0.00000 0.00039 D104 -3.14115 0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D105 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D106 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000403 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-3.359667D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.206949 5.350554 7.782797 2 9 0 0.041763 7.359923 1.085156 3 9 0 2.843930 10.170930 4.826214 4 8 0 2.579033 5.935242 5.058053 5 1 0 1.627538 5.765665 5.066790 6 7 0 4.917461 6.183209 1.624179 7 7 0 4.778939 8.223200 2.626093 8 7 0 4.642679 7.223031 3.540048 9 7 0 1.786892 7.728801 8.793366 10 7 0 0.043553 9.114071 16.068940 11 6 0 4.944539 7.538508 1.504257 12 6 0 4.714663 6.023905 2.918793 13 6 0 4.293841 7.526977 4.905039 14 6 0 2.777986 7.336698 5.163056 15 6 0 1.981115 8.100556 4.056635 16 6 0 1.298781 7.382776 3.072744 17 6 0 0.701679 8.066278 2.021582 18 6 0 0.722291 9.462076 1.946816 19 6 0 1.427297 10.131317 2.916118 20 6 0 2.060464 9.488286 3.941518 21 6 0 2.390162 7.853448 6.489753 22 6 0 2.107970 7.132639 7.634865 23 6 0 1.826160 5.505170 9.429634 24 6 0 1.639209 6.841618 9.794588 25 6 0 1.298455 7.308486 11.141605 26 6 0 1.175215 6.418675 12.218739 27 6 0 0.852799 6.877404 13.484634 28 6 0 0.646254 8.248737 13.699272 29 6 0 0.768486 9.147195 12.627910 30 6 0 1.091086 8.677791 11.366323 31 6 0 0.315032 8.725051 15.001048 32 1 0 5.099961 8.042312 0.560429 33 1 0 4.616597 5.089450 3.452143 34 1 0 1.276769 6.299806 3.072260 35 1 0 0.151018 9.959870 1.165984 36 1 0 2.330074 8.930677 6.602746 37 1 0 1.746384 4.627271 10.056194 38 1 0 1.335408 5.354815 12.072927 39 1 0 0.759745 6.184252 14.313713 40 1 0 0.608942 10.206984 12.795992 41 1 0 1.188305 9.363839 10.531943 42 1 0 4.583084 8.558548 5.099210 43 1 0 4.836489 6.859957 5.580896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.320109 0.000000 3 F 5.690620 5.454303 0.000000 4 O 2.811501 4.924568 4.250291 0.000000 5 H 2.807975 4.572719 4.576445 0.966528 0.000000 6 N 6.780026 5.044565 5.518558 4.161877 4.780116 7 N 6.438853 5.055747 3.518301 3.998596 4.682714 8 N 5.238308 5.216672 3.685082 2.867294 3.680481 9 N 2.617968 7.911893 4.776989 4.218638 4.215052 10 N 9.354385 15.086114 11.634343 11.737685 11.608967 11 C 7.190383 4.923896 4.730498 4.560213 5.180455 12 C 5.513670 5.194532 4.933124 3.024104 3.769738 13 C 4.168144 5.718355 3.016445 2.344696 3.199618 14 C 3.336749 4.910879 2.854940 1.419396 1.949601 15 C 4.636572 3.624819 2.371318 2.459457 2.568492 16 C 5.209539 2.351834 3.638124 2.770532 2.588310 17 C 6.544661 1.345854 4.109107 4.157634 3.927254 18 C 7.291604 2.371630 3.646198 5.056268 4.921094 19 C 6.866448 3.598994 2.378420 4.849889 4.870770 20 C 5.647806 4.094373 1.364738 3.760277 3.913000 21 C 2.823120 5.913393 2.888597 2.401031 2.639177 22 C 1.790951 6.871650 4.202544 2.880212 2.948634 23 C 1.697345 8.732382 6.632997 4.456737 4.375124 24 C 2.567666 8.869875 6.100853 4.913202 4.848699 25 C 3.992550 10.134796 7.103960 6.366733 6.276302 26 C 4.677921 11.230643 8.456563 7.312991 7.195929 27 C 6.056067 12.435340 9.475239 8.653024 8.526211 28 C 6.770518 12.659832 9.341079 9.151970 9.035945 29 C 6.321297 11.702891 8.137688 8.420063 8.327260 30 C 5.015707 10.418265 6.933610 7.037743 6.960774 31 C 8.189612 13.985361 10.583626 10.572223 10.448451 32 H 8.232720 5.130922 5.274241 5.569869 6.127653 33 H 4.962775 5.629101 5.554445 2.728732 3.463932 34 H 4.894433 2.568593 4.529675 2.402535 2.094397 35 H 8.321950 2.603496 4.549023 6.102547 5.915045 36 H 3.771599 6.176361 2.226734 3.379450 3.587480 37 H 2.429731 9.531666 7.699964 5.233117 5.119005 38 H 4.377764 11.243891 8.830937 7.147864 7.024250 39 H 6.741092 13.300092 10.500003 9.436051 9.296981 40 H 7.160354 12.065286 8.277308 9.055647 8.972369 41 H 4.970101 9.724815 5.995651 6.607032 6.558024 42 H 4.810289 6.178425 2.387250 3.301461 4.066510 43 H 3.747151 6.591741 3.937307 2.494909 3.429162 6 7 8 9 10 6 N 0.000000 7 N 2.276968 0.000000 8 N 2.197109 1.361697 0.000000 9 N 7.974118 6.872556 6.000723 0.000000 10 N 15.524047 14.280324 13.479656 7.608691 0.000000 11 C 1.360864 1.324668 2.082088 7.945946 15.447720 12 C 1.320049 2.219618 1.352421 6.781528 14.293171 13 C 3.599813 2.431798 1.441274 4.630833 12.050580 14 C 4.293196 3.350504 2.474703 3.783539 11.383079 15 C 4.267925 3.144727 2.849708 4.755265 12.209702 16 C 4.078252 3.607950 3.380169 5.751826 13.170956 17 C 4.634296 4.124816 4.306772 6.866486 14.101746 18 C 5.334278 4.295652 4.787605 7.142329 14.142707 19 C 5.425671 3.867625 4.380194 6.359515 13.264473 20 C 4.945304 3.274278 3.458381 5.168274 12.299688 21 C 5.731557 4.557504 3.764575 2.384555 9.942663 22 C 6.702462 5.780242 4.816685 1.341873 8.906262 23 C 8.422648 7.899036 6.750633 2.313204 7.764164 24 C 8.828138 7.946949 6.948783 1.345864 6.861315 25 C 10.244259 9.244697 8.305107 2.435049 5.395697 26 C 11.238529 10.404903 9.380297 3.718031 4.834238 27 C 12.556821 11.624700 10.647884 4.858539 3.512292 28 C 12.973722 11.819265 10.965095 5.063527 2.593719 29 C 12.127708 10.815445 10.064841 4.213398 3.516718 30 C 10.759807 9.497290 8.716692 2.829282 4.837589 31 C 14.373028 13.165024 12.342574 6.457105 1.168516 32 H 2.149683 2.098272 3.123853 8.880088 16.347166 33 H 2.151343 3.244858 2.135551 6.595610 14.010491 34 H 3.919843 4.020412 3.521438 5.918894 13.354947 35 H 6.098532 5.154182 5.770744 8.113613 14.927325 36 H 6.247341 4.723477 4.200514 2.557023 9.740156 37 H 9.141966 8.793947 7.588587 3.349009 7.693121 38 H 11.076717 10.456013 9.340144 4.073716 5.636401 39 H 13.353309 12.526440 11.499048 5.823650 3.489641 40 H 12.631844 11.169204 10.528414 4.852831 3.496614 41 H 10.167166 8.757635 8.087172 2.460550 5.659609 42 H 4.222545 2.503423 2.053812 4.706799 11.884903 43 H 4.014991 3.254629 2.081933 4.513856 11.749567 11 12 13 14 15 11 C 0.000000 12 C 2.085133 0.000000 13 C 3.462494 2.526161 0.000000 14 C 4.256934 3.242045 1.549385 0.000000 15 C 3.951255 3.616552 2.529324 1.562898 0.000000 16 C 3.971896 3.679467 3.514040 2.561167 1.396005 17 C 4.306743 4.591330 4.637757 3.835648 2.404074 18 C 4.660832 5.357686 5.025103 4.368903 2.808863 19 C 4.592059 5.260952 4.353787 3.831838 2.394051 20 C 4.249679 4.482486 3.124593 2.576107 1.394755 21 C 5.610634 4.637056 2.498379 1.475657 2.479606 22 C 6.767216 5.501407 3.519302 2.569125 3.709001 23 C 8.756161 7.141679 5.536164 4.739637 5.969017 24 C 8.952120 7.576518 5.605754 4.795103 5.884380 25 C 10.306567 8.996403 6.922054 6.158966 7.161718 26 C 11.413236 9.958541 8.027725 7.293443 8.372463 27 C 12.677099 11.281819 9.266723 8.553710 9.573733 28 C 12.949829 11.735440 9.548003 8.845512 9.735721 29 C 11.990120 10.935914 8.642683 7.939776 8.719672 30 C 10.649292 9.567350 7.302753 6.566939 7.386263 31 C 14.317947 13.139020 10.917679 10.236199 11.088102 32 H 1.081104 3.127987 4.448712 5.203233 4.685514 33 H 3.146377 1.080410 2.855980 3.370139 4.046966 34 H 4.176788 3.452360 3.737346 2.774929 2.169747 35 H 5.381010 6.276226 6.087896 5.455142 3.893863 36 H 5.896453 5.263753 2.951095 2.194106 2.700658 37 H 9.583273 7.855174 6.436787 5.687530 6.936391 38 H 11.379417 9.780859 8.052902 7.331794 8.498057 39 H 13.543585 12.062806 10.139817 9.441184 10.505790 40 H 12.386341 11.485389 9.111973 8.438306 9.093748 41 H 9.946871 9.030527 6.684344 5.954942 6.644851 42 H 3.754307 3.346035 1.088808 2.180681 2.840240 43 H 4.134138 2.792958 1.093694 2.153905 3.466355 16 17 18 19 20 16 C 0.000000 17 C 1.388757 0.000000 18 C 2.433833 1.397951 0.000000 19 C 2.755998 2.364551 1.372758 0.000000 20 C 2.401687 2.748555 2.402130 1.365955 0.000000 21 C 3.617817 4.781299 5.099780 4.345879 3.045472 22 C 4.640076 5.861594 6.300817 5.632225 4.380884 23 C 6.649330 7.918520 8.536287 7.999138 6.785243 24 C 6.752180 7.924542 8.324366 7.627606 6.437448 25 C 8.069203 9.170889 9.461187 8.697333 7.561312 26 C 9.197499 10.340253 10.722865 10.019282 8.872348 27 C 10.433684 11.525529 11.824500 11.073009 9.967257 28 C 10.681703 11.679246 11.815168 10.974085 9.937315 29 C 9.731166 10.661474 10.685834 9.783733 8.788570 30 C 8.396645 9.372820 9.459293 8.580893 7.531555 31 C 12.043833 13.001923 13.081363 12.217211 11.222400 32 H 4.603876 4.634698 4.806433 4.837528 4.770865 33 H 4.051072 5.121971 6.045783 5.989939 5.111073 34 H 1.083194 2.134262 3.402062 3.837645 3.396498 35 H 3.405071 2.149643 1.088049 2.172845 3.401759 36 H 3.990047 4.938210 4.954295 3.980925 2.732353 37 H 7.520753 8.801884 9.496637 9.020921 7.817760 38 H 9.225902 10.429917 10.944570 10.328144 9.150470 39 H 11.317527 12.435508 12.793970 12.080154 10.963163 40 H 10.148575 10.985405 10.875309 9.913997 9.001397 41 H 7.718579 8.622454 8.598327 7.658128 6.649049 42 H 4.034309 4.977894 5.065538 4.147105 2.927162 43 H 4.368014 5.587538 6.074882 5.424521 4.159567 21 22 23 24 25 21 C 0.000000 22 C 1.382201 0.000000 23 C 3.804656 2.439112 0.000000 24 C 3.536900 2.229088 1.397940 0.000000 25 C 4.809213 3.603257 2.541902 1.465788 0.000000 26 C 6.029589 4.731984 3.006215 2.504132 1.402558 27 C 7.228036 5.988355 4.390158 3.773084 2.423680 28 C 7.427963 6.337138 5.210484 4.267610 2.801981 29 C 6.479243 5.548257 4.961048 3.755204 2.422978 30 C 5.113518 4.164772 3.789014 2.478370 1.403031 31 C 8.803863 7.746680 6.609977 5.692802 4.227183 32 H 6.521930 7.734802 9.788649 9.934192 11.267264 33 H 4.671592 5.288005 6.609823 7.222295 8.663834 34 H 3.915701 4.711887 6.430356 6.753860 8.132173 35 H 6.147626 7.325935 9.536161 9.294677 10.385541 36 H 1.084804 2.085076 4.469823 3.876766 4.929197 37 H 4.852027 3.502919 1.081503 2.232321 2.927058 38 H 6.207052 4.842922 2.692664 2.737463 2.164615 39 H 8.164485 6.879255 5.045059 4.650600 3.408281 40 H 6.962795 6.191600 5.909403 4.625534 3.407890 41 H 4.479401 3.770557 4.063406 2.666197 2.146694 42 H 2.690666 3.819549 5.972966 5.801795 6.990134 43 H 2.792412 3.426071 5.070534 5.289437 6.606084 26 27 28 29 30 26 C 0.000000 27 C 1.384512 0.000000 28 C 2.412655 1.403312 0.000000 29 C 2.788847 2.427558 1.403561 0.000000 30 C 2.416050 2.790236 2.413424 1.384202 0.000000 31 C 3.714906 2.450001 1.425203 2.452674 3.716951 32 H 12.407902 13.653954 13.874700 12.868821 11.543061 33 H 9.511212 10.863417 11.434525 10.745602 9.377615 34 H 9.147816 10.436997 10.822628 9.983809 8.630225 35 H 11.651285 12.717832 12.659248 11.507279 10.323486 36 H 6.259651 7.332029 7.325365 6.228005 4.928560 37 H 2.865652 4.197117 5.253315 5.291476 4.307269 38 H 1.085690 2.131691 3.390386 3.874475 3.406047 39 H 2.148601 1.084662 2.156969 3.408965 3.874872 40 H 3.873650 3.408782 2.156859 1.084831 2.148219 41 H 3.394030 3.874701 3.401359 2.148549 1.084575 42 H 8.178039 9.330413 9.463386 8.460437 7.175303 43 H 7.593459 8.850942 9.240931 8.452250 7.127673 31 32 33 34 35 31 C 0.000000 32 H 15.228039 0.000000 33 H 12.849057 4.161135 0.000000 34 H 12.210764 4.895142 3.572635 0.000000 35 H 13.891029 5.341887 6.992060 4.277531 0.000000 36 H 8.639106 6.706047 5.468959 4.527170 5.946924 37 H 6.579677 10.633839 7.215624 7.196753 10.488929 38 H 4.579689 12.406938 9.227921 9.050329 11.898349 39 H 2.669430 14.541069 11.577893 11.253930 13.692649 40 H 2.672973 13.212269 11.382353 10.500619 11.641643 41 H 4.598213 10.792524 8.952494 8.064924 9.442055 42 H 10.783802 4.597194 3.840390 4.488003 6.089104 43 H 10.614209 5.164540 2.777524 4.390745 7.145247 36 37 38 39 40 36 H 0.000000 37 H 5.548540 0.000000 38 H 6.610524 2.182987 0.000000 39 H 8.334734 4.639409 2.457738 0.000000 40 H 6.553438 6.319293 4.959246 4.302161 0.000000 41 H 4.114590 4.793001 4.297504 4.959357 2.484446 42 H 2.734073 6.933505 8.333308 10.254865 8.817686 43 H 3.407958 5.878939 7.527914 9.661186 9.007350 41 42 43 41 H 0.000000 42 H 6.456594 0.000000 43 H 6.640146 1.783661 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3460435 0.0570036 0.0542716 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2810.0504618562 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-28350.chk" B after Tr= 0.000093 -0.000049 0.000024 Rot= 1.000000 0.000001 -0.000000 -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= 36813027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2150 453. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3384 688. Error on total polarization charges = 0.00474 SCF Done: E(RM06L) = -1754.60264451 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001148 0.000000432 0.000001973 2 9 0.000001981 -0.000003804 -0.000000323 3 9 -0.000001583 -0.000000770 -0.000000964 4 8 0.000001124 -0.000002690 0.000001108 5 1 0.000002009 -0.000000869 0.000000319 6 7 0.000002928 -0.000000431 0.000000261 7 7 0.000000117 0.000000058 -0.000000179 8 7 0.000001481 -0.000001070 0.000000827 9 7 -0.000000303 0.000000314 -0.000000412 10 7 -0.000003763 0.000002032 -0.000000982 11 6 0.000001537 0.000000793 0.000000858 12 6 0.000001703 0.000001690 0.000002030 13 6 0.000000060 -0.000000051 0.000001383 14 6 0.000000209 0.000004570 -0.000001514 15 6 0.000001808 -0.000003903 0.000002101 16 6 0.000001289 -0.000000610 -0.000000641 17 6 0.000000565 -0.000003265 -0.000000756 18 6 -0.000000143 -0.000003257 -0.000001243 19 6 -0.000000474 -0.000001605 -0.000000772 20 6 -0.000000645 -0.000000878 -0.000000877 21 6 -0.000000181 -0.000001406 -0.000001193 22 6 0.000000362 0.000000328 0.000000802 23 6 0.000001204 0.000001000 -0.000001213 24 6 -0.000000523 0.000001188 0.000001561 25 6 -0.000000868 0.000001478 -0.000000183 26 6 -0.000000193 0.000001213 -0.000000905 27 6 -0.000001474 0.000002500 0.000000755 28 6 -0.000002239 0.000000835 -0.000001291 29 6 -0.000002790 0.000001575 -0.000000392 30 6 -0.000001671 -0.000000411 -0.000001227 31 6 -0.000002352 0.000002004 -0.000000681 32 1 0.000001404 -0.000000228 0.000000018 33 1 0.000002385 0.000000195 0.000002249 34 1 0.000001525 -0.000002596 0.000000295 35 1 -0.000000617 -0.000003659 -0.000001604 36 1 -0.000001147 0.000000720 -0.000000190 37 1 0.000001213 0.000000531 0.000001179 38 1 0.000000331 0.000001156 0.000000691 39 1 -0.000000898 0.000001677 0.000000371 40 1 -0.000003448 0.000001375 -0.000001328 41 1 -0.000002187 0.000001095 -0.000001229 42 1 0.000000093 0.000001339 0.000000147 43 1 0.000001027 0.000001408 0.000001173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004570 RMS 0.000001539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002494 RMS 0.000000363 Search for a local minimum. Step number 19 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -4.59D-10 DEPred=-3.36D-10 R= 1.37D+00 Trust test= 1.37D+00 RLast= 2.63D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00125 0.00369 0.00611 0.00947 0.01151 Eigenvalues --- 0.01191 0.01545 0.01561 0.01638 0.01798 Eigenvalues --- 0.01825 0.01838 0.01996 0.02041 0.02046 Eigenvalues --- 0.02097 0.02119 0.02127 0.02169 0.02173 Eigenvalues --- 0.02188 0.02193 0.02205 0.02212 0.02223 Eigenvalues --- 0.02254 0.02270 0.02326 0.02415 0.02455 Eigenvalues --- 0.02469 0.02609 0.03559 0.04505 0.05107 Eigenvalues --- 0.05520 0.06353 0.06907 0.06980 0.07353 Eigenvalues --- 0.08250 0.08450 0.09373 0.12771 0.14783 Eigenvalues --- 0.15716 0.15872 0.15903 0.15987 0.15999 Eigenvalues --- 0.16002 0.16009 0.16026 0.16043 0.16078 Eigenvalues --- 0.16850 0.17578 0.20073 0.21780 0.22071 Eigenvalues --- 0.22656 0.22953 0.23510 0.23637 0.23740 Eigenvalues --- 0.23965 0.24458 0.24650 0.24932 0.24955 Eigenvalues --- 0.24996 0.25061 0.25458 0.26082 0.26221 Eigenvalues --- 0.26724 0.28835 0.32548 0.33753 0.34098 Eigenvalues --- 0.34349 0.34703 0.34852 0.35031 0.35097 Eigenvalues --- 0.35143 0.35198 0.35307 0.35462 0.35630 Eigenvalues --- 0.35932 0.36226 0.37168 0.37786 0.39333 Eigenvalues --- 0.40456 0.41428 0.41458 0.41868 0.42303 Eigenvalues --- 0.43609 0.44330 0.44906 0.45207 0.45611 Eigenvalues --- 0.46249 0.46550 0.46650 0.47356 0.49198 Eigenvalues --- 0.49790 0.50874 0.51309 0.51788 0.52556 Eigenvalues --- 0.53184 0.54135 0.54576 0.55232 0.56005 Eigenvalues --- 0.59235 0.67073 1.22478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.07343208D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.24717402D-03 Quartic linear search produced a step of 0.16524. Iteration 1 RMS(Cart)= 0.00008488 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38441 -0.00000 0.00000 0.00000 0.00000 3.38441 R2 3.20752 -0.00000 -0.00000 -0.00000 -0.00000 3.20751 R3 2.54329 -0.00000 -0.00000 -0.00000 -0.00000 2.54329 R4 2.57898 -0.00000 0.00000 0.00000 0.00000 2.57898 R5 1.82647 -0.00000 -0.00000 -0.00000 -0.00000 1.82647 R6 2.68227 0.00000 0.00000 0.00001 0.00001 2.68228 R7 2.57166 0.00000 0.00000 0.00000 0.00000 2.57166 R8 2.49453 0.00000 0.00000 0.00000 0.00000 2.49453 R9 2.57323 0.00000 0.00000 0.00000 0.00000 2.57324 R10 2.50326 -0.00000 -0.00000 -0.00000 -0.00000 2.50326 R11 2.55571 -0.00000 -0.00000 -0.00000 -0.00000 2.55570 R12 2.72361 0.00000 -0.00000 0.00000 -0.00000 2.72361 R13 2.53577 -0.00000 -0.00000 0.00000 0.00000 2.53577 R14 2.54331 0.00000 0.00000 -0.00000 -0.00000 2.54331 R15 2.20817 0.00000 0.00000 0.00000 0.00000 2.20818 R16 2.04299 0.00000 0.00000 0.00000 0.00000 2.04299 R17 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R18 2.92791 -0.00000 -0.00000 -0.00000 -0.00000 2.92791 R19 2.05755 0.00000 -0.00000 0.00000 0.00000 2.05755 R20 2.06678 0.00000 -0.00000 -0.00000 -0.00000 2.06678 R21 2.95345 -0.00000 -0.00000 -0.00001 -0.00002 2.95343 R22 2.78859 -0.00000 0.00000 0.00000 0.00000 2.78859 R23 2.63807 0.00000 0.00000 -0.00000 0.00000 2.63807 R24 2.63571 0.00000 0.00000 0.00000 0.00000 2.63571 R25 2.62437 -0.00000 0.00000 0.00000 0.00000 2.62437 R26 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R27 2.64175 -0.00000 0.00000 0.00000 0.00000 2.64175 R28 2.59414 0.00000 0.00000 0.00000 0.00000 2.59414 R29 2.05611 0.00000 -0.00000 0.00000 0.00000 2.05611 R30 2.58128 0.00000 -0.00000 -0.00000 -0.00000 2.58128 R31 2.61198 0.00000 -0.00000 0.00000 -0.00000 2.61198 R32 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R33 2.64172 0.00000 0.00000 0.00000 0.00000 2.64172 R34 2.04374 0.00000 -0.00000 0.00000 0.00000 2.04374 R35 2.76994 -0.00000 -0.00000 -0.00000 -0.00000 2.76994 R36 2.65045 -0.00000 0.00000 -0.00000 -0.00000 2.65045 R37 2.65134 -0.00000 -0.00000 -0.00000 -0.00000 2.65134 R38 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R39 2.05166 0.00000 -0.00000 0.00000 -0.00000 2.05166 R40 2.65187 -0.00000 -0.00000 -0.00000 -0.00000 2.65187 R41 2.04971 0.00000 -0.00000 -0.00000 -0.00000 2.04971 R42 2.65235 0.00000 0.00000 0.00000 0.00000 2.65235 R43 2.69324 0.00000 -0.00000 0.00000 -0.00000 2.69324 R44 2.61576 0.00000 0.00000 0.00000 0.00000 2.61576 R45 2.05003 0.00000 -0.00000 0.00000 -0.00000 2.05003 R46 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 A1 1.54790 0.00000 -0.00000 -0.00000 -0.00000 1.54789 A2 1.88657 -0.00000 -0.00000 -0.00000 -0.00000 1.88657 A3 1.78203 -0.00000 0.00000 -0.00000 -0.00000 1.78203 A4 1.77346 0.00000 0.00000 0.00000 0.00000 1.77346 A5 1.91516 -0.00000 -0.00000 -0.00000 -0.00000 1.91516 A6 2.10016 0.00000 -0.00000 -0.00000 -0.00000 2.10016 A7 2.25870 -0.00000 0.00000 0.00000 0.00000 2.25870 A8 1.95590 -0.00000 0.00000 -0.00000 -0.00000 1.95590 A9 2.02378 -0.00000 -0.00000 -0.00000 -0.00000 2.02378 A10 2.14587 0.00000 0.00000 0.00000 0.00000 2.14587 A11 2.11349 0.00000 0.00000 0.00000 0.00000 2.11349 A12 1.93017 0.00000 -0.00000 0.00000 0.00000 1.93017 A13 2.21738 0.00000 0.00000 0.00000 0.00000 2.21738 A14 2.13563 -0.00000 -0.00000 -0.00000 -0.00000 2.13562 A15 1.94831 0.00000 -0.00000 -0.00000 -0.00000 1.94831 A16 1.88010 -0.00000 -0.00000 -0.00000 -0.00000 1.88010 A17 1.91404 0.00000 0.00000 0.00000 0.00000 1.91405 A18 1.92470 0.00000 0.00000 0.00000 0.00000 1.92470 A19 1.88348 0.00000 0.00000 0.00000 0.00000 1.88349 A20 1.91326 -0.00000 -0.00000 -0.00000 -0.00000 1.91326 A21 1.81942 -0.00000 -0.00000 -0.00000 -0.00000 1.81942 A22 1.93770 -0.00000 0.00000 0.00000 0.00000 1.93770 A23 1.95565 -0.00000 -0.00000 -0.00000 -0.00001 1.95565 A24 1.89750 0.00000 0.00000 0.00000 0.00001 1.89750 A25 1.94318 -0.00000 0.00000 -0.00000 0.00000 1.94318 A26 1.90849 0.00000 -0.00000 0.00000 0.00000 1.90850 A27 2.09077 0.00000 0.00000 0.00001 0.00001 2.09078 A28 2.11263 -0.00000 -0.00000 -0.00000 -0.00000 2.11263 A29 2.07284 -0.00000 -0.00000 -0.00000 -0.00001 2.07283 A30 2.08352 0.00000 0.00000 0.00000 0.00000 2.08353 A31 2.12270 -0.00000 0.00000 -0.00000 -0.00000 2.12270 A32 2.07486 -0.00000 -0.00000 -0.00000 -0.00000 2.07486 A33 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A34 2.08753 0.00000 0.00000 0.00000 0.00000 2.08754 A35 2.12416 -0.00000 -0.00000 -0.00000 -0.00000 2.12416 A36 2.04494 -0.00000 0.00000 0.00000 0.00000 2.04494 A37 2.07996 -0.00000 -0.00000 -0.00000 -0.00000 2.07996 A38 2.15715 0.00000 0.00000 0.00000 0.00000 2.15716 A39 2.13959 -0.00000 -0.00000 -0.00000 -0.00000 2.13958 A40 2.06785 -0.00000 -0.00000 -0.00000 -0.00001 2.06784 A41 2.11445 0.00000 -0.00000 0.00000 -0.00000 2.11445 A42 2.09899 0.00000 0.00000 0.00000 0.00001 2.09899 A43 2.23430 0.00000 -0.00000 -0.00000 -0.00000 2.23430 A44 2.04422 0.00000 0.00000 0.00000 0.00000 2.04423 A45 2.00452 -0.00000 -0.00000 -0.00000 -0.00000 2.00452 A46 1.96491 0.00000 0.00000 0.00000 0.00000 1.96491 A47 2.18470 -0.00000 0.00000 -0.00000 -0.00000 2.18470 A48 2.13225 0.00000 0.00000 -0.00000 -0.00000 2.13225 A49 1.95022 0.00000 0.00000 0.00000 0.00000 1.95022 A50 2.09984 -0.00000 -0.00000 0.00000 0.00000 2.09984 A51 2.23308 -0.00000 0.00000 -0.00000 -0.00000 2.23308 A52 2.00568 -0.00000 -0.00000 -0.00000 -0.00000 2.00568 A53 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A54 2.18401 0.00000 0.00000 -0.00000 -0.00000 2.18401 A55 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08564 -0.00000 -0.00000 0.00000 -0.00000 2.08564 A57 2.07508 0.00000 -0.00000 0.00000 0.00000 2.07508 A58 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A59 2.10082 0.00000 0.00000 -0.00000 0.00000 2.10082 A60 2.07353 0.00000 -0.00000 0.00000 0.00000 2.07353 A61 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A62 2.10264 0.00000 -0.00000 -0.00000 -0.00000 2.10264 A63 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A64 2.08975 0.00000 -0.00000 0.00000 0.00000 2.08975 A65 2.09498 -0.00000 0.00000 -0.00000 -0.00000 2.09497 A66 2.09846 -0.00000 0.00000 0.00000 0.00000 2.09846 A67 2.09315 -0.00000 0.00000 -0.00000 -0.00000 2.09315 A68 2.08780 0.00000 -0.00000 0.00000 -0.00000 2.08780 A69 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A70 2.10760 0.00000 0.00000 -0.00000 -0.00000 2.10760 A71 2.07245 0.00000 -0.00000 0.00000 0.00000 2.07245 A72 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A73 3.14021 -0.00000 -0.00000 -0.00000 -0.00000 3.14021 A74 3.14163 -0.00000 -0.00001 -0.00001 -0.00001 3.14161 D1 -0.01340 0.00000 -0.00000 0.00000 0.00000 -0.01340 D2 3.07363 0.00000 -0.00000 0.00000 0.00000 3.07363 D3 0.00450 -0.00000 0.00000 -0.00001 -0.00001 0.00449 D4 3.13704 -0.00000 0.00000 -0.00002 -0.00002 3.13702 D5 -2.98307 -0.00000 0.00001 0.00001 0.00002 -2.98305 D6 -0.94296 0.00000 0.00001 0.00002 0.00003 -0.94293 D7 1.19664 0.00000 0.00001 0.00002 0.00002 1.19666 D8 0.00418 0.00000 0.00000 0.00000 0.00001 0.00419 D9 3.13596 0.00000 -0.00000 0.00001 0.00001 3.13596 D10 -0.01361 -0.00000 0.00000 -0.00001 -0.00001 -0.01363 D11 3.13112 -0.00000 -0.00000 -0.00000 -0.00000 3.13111 D12 -0.01478 -0.00000 0.00000 -0.00001 -0.00001 -0.01479 D13 -3.02452 -0.00000 -0.00000 -0.00002 -0.00002 -3.02454 D14 0.00658 0.00000 -0.00000 0.00001 0.00000 0.00659 D15 -3.12539 0.00000 -0.00000 0.00000 0.00000 -3.12538 D16 0.01892 0.00000 -0.00000 0.00002 0.00002 0.01894 D17 -3.12564 0.00000 -0.00000 0.00001 0.00001 -3.12563 D18 3.01311 0.00000 0.00000 0.00002 0.00002 3.01313 D19 -0.13145 0.00000 0.00000 0.00001 0.00002 -0.13143 D20 1.71302 -0.00000 0.00000 0.00000 0.00000 1.71303 D21 -0.40240 -0.00000 0.00000 0.00000 0.00001 -0.40240 D22 -2.48367 0.00000 0.00000 0.00001 0.00001 -2.48366 D23 -1.26770 0.00000 -0.00000 -0.00000 -0.00000 -1.26771 D24 2.90005 -0.00000 -0.00000 -0.00000 -0.00000 2.90005 D25 0.81879 0.00000 -0.00000 0.00000 -0.00000 0.81878 D26 0.01879 -0.00000 -0.00000 0.00000 0.00000 0.01880 D27 -3.07011 -0.00000 -0.00000 0.00000 0.00000 -3.07011 D28 -0.01571 -0.00000 0.00000 -0.00001 -0.00001 -0.01571 D29 3.13271 -0.00000 -0.00000 0.00000 0.00000 3.13271 D30 1.18976 0.00000 0.00000 -0.00000 -0.00000 1.18976 D31 -0.87805 0.00000 -0.00000 -0.00001 -0.00001 -0.87806 D32 -2.98161 -0.00000 -0.00000 -0.00001 -0.00001 -2.98162 D33 -3.00411 0.00000 -0.00000 -0.00001 -0.00001 -3.00412 D34 1.21126 -0.00000 -0.00000 -0.00001 -0.00001 1.21125 D35 -0.89230 -0.00000 -0.00000 -0.00001 -0.00002 -0.89231 D36 -0.91469 0.00000 -0.00000 -0.00001 -0.00001 -0.91470 D37 -2.98251 0.00000 -0.00000 -0.00001 -0.00001 -2.98252 D38 1.19712 -0.00000 -0.00000 -0.00001 -0.00002 1.19710 D39 -0.09321 -0.00000 -0.00000 -0.00000 -0.00000 -0.09322 D40 -3.10679 -0.00000 -0.00000 -0.00000 -0.00001 -3.10680 D41 1.89846 -0.00000 -0.00000 -0.00000 -0.00000 1.89846 D42 -1.11512 -0.00000 -0.00000 -0.00000 -0.00001 -1.11512 D43 -2.25987 0.00000 -0.00000 0.00000 0.00000 -2.25987 D44 1.00973 -0.00000 -0.00000 0.00000 -0.00000 1.00973 D45 0.21468 0.00000 0.00000 0.00002 0.00003 0.21471 D46 -2.94635 -0.00000 -0.00000 0.00001 0.00001 -2.94633 D47 -1.81533 0.00000 0.00000 0.00003 0.00003 -1.81530 D48 1.30682 0.00000 0.00000 0.00002 0.00002 1.30684 D49 2.37077 -0.00000 -0.00000 0.00002 0.00002 2.37080 D50 -0.79026 -0.00000 -0.00000 0.00001 0.00001 -0.79025 D51 -3.03401 -0.00000 -0.00000 -0.00000 -0.00000 -3.03401 D52 0.03722 0.00000 -0.00000 0.00000 0.00000 0.03723 D53 -0.01752 -0.00000 -0.00000 -0.00000 -0.00000 -0.01752 D54 3.05372 0.00000 -0.00000 0.00000 0.00000 3.05372 D55 -0.00913 0.00000 0.00000 0.00000 0.00000 -0.00913 D56 3.06703 0.00000 0.00000 0.00001 0.00001 3.06704 D57 -3.02400 -0.00000 0.00000 -0.00000 0.00000 -3.02400 D58 0.05216 0.00000 0.00000 0.00000 0.00000 0.05217 D59 -3.13559 -0.00000 -0.00000 -0.00000 -0.00000 -3.13560 D60 -0.04221 -0.00000 0.00000 -0.00000 -0.00000 -0.04221 D61 0.07442 -0.00000 -0.00000 -0.00001 -0.00001 0.07441 D62 -3.11539 -0.00000 -0.00000 -0.00001 -0.00001 -3.11539 D63 -3.12454 0.00000 0.00000 0.00000 0.00000 -3.12454 D64 0.06643 0.00000 0.00000 0.00000 0.00001 0.06644 D65 0.06572 0.00000 0.00000 0.00000 0.00000 0.06573 D66 -3.02649 0.00000 0.00000 0.00000 0.00001 -3.02648 D67 -0.03045 -0.00000 -0.00000 -0.00000 -0.00000 -0.03046 D68 3.05937 -0.00000 -0.00000 -0.00000 -0.00001 3.05937 D69 3.04635 0.00000 -0.00000 0.00000 0.00000 3.04635 D70 -0.02804 -0.00000 0.00000 -0.00000 -0.00000 -0.02804 D71 0.03908 -0.00000 -0.00000 -0.00002 -0.00002 0.03906 D72 3.12115 -0.00000 -0.00000 -0.00002 -0.00002 3.12113 D73 -3.08345 -0.00000 -0.00000 -0.00001 -0.00001 -3.08346 D74 -0.00138 -0.00000 -0.00000 -0.00001 -0.00001 -0.00139 D75 0.00522 0.00000 -0.00000 0.00001 0.00001 0.00522 D76 3.13958 0.00000 -0.00000 0.00000 -0.00000 3.13958 D77 -3.12648 0.00000 -0.00000 0.00003 0.00002 -3.12645 D78 0.00789 0.00000 -0.00000 0.00002 0.00002 0.00790 D79 -3.10806 0.00000 -0.00002 0.00014 0.00013 -3.10794 D80 0.03189 0.00000 -0.00002 0.00014 0.00012 0.03201 D81 0.04109 0.00000 -0.00002 0.00015 0.00013 0.04123 D82 -3.10214 0.00000 -0.00002 0.00015 0.00013 -3.10201 D83 3.14145 -0.00000 -0.00000 0.00000 0.00000 3.14145 D84 0.00372 0.00000 -0.00000 0.00001 0.00001 0.00373 D85 0.00148 -0.00000 -0.00000 0.00000 0.00000 0.00149 D86 -3.13625 0.00000 -0.00000 0.00002 0.00002 -3.13623 D87 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D88 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D89 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D90 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14018 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14073 0.00000 -0.00000 0.00000 0.00000 -3.14073 D93 3.13715 -0.00000 0.00000 -0.00001 -0.00001 3.13714 D94 -0.00294 0.00000 0.00000 -0.00001 -0.00001 -0.00295 D95 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 D96 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D97 3.13975 0.00000 0.00000 -0.00001 -0.00000 3.13975 D98 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D99 0.00047 -0.00000 -0.00000 0.00000 -0.00000 0.00047 D100 -3.14103 -0.00000 -0.00000 0.00000 0.00000 -3.14103 D101 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D102 -0.00047 -0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D103 0.00039 0.00000 -0.00000 0.00000 0.00000 0.00040 D104 -3.14115 0.00000 -0.00000 0.00000 0.00000 -3.14115 D105 -3.14129 -0.00000 -0.00000 0.00000 0.00000 -3.14129 D106 0.00035 -0.00000 -0.00000 0.00000 0.00000 0.00035 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000526 0.000006 NO RMS Displacement 0.000085 0.000004 NO Predicted change in Energy=-9.771739D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.206901 5.350556 7.782782 2 9 0 0.041779 7.359991 1.085122 3 9 0 2.843955 10.170925 4.826226 4 8 0 2.578984 5.935246 5.058044 5 1 0 1.627485 5.765689 5.066750 6 7 0 4.917490 6.183159 1.624210 7 7 0 4.778965 8.223156 2.626111 8 7 0 4.642670 7.222992 3.540068 9 7 0 1.786874 7.728806 8.793361 10 7 0 0.043584 9.114056 16.068951 11 6 0 4.944589 7.538458 1.504282 12 6 0 4.714646 6.023864 2.918818 13 6 0 4.293820 7.526953 4.905053 14 6 0 2.777960 7.336703 5.163048 15 6 0 1.981116 8.100571 4.056626 16 6 0 1.298780 7.382811 3.072721 17 6 0 0.701694 8.066330 2.021560 18 6 0 0.722325 9.462129 1.946807 19 6 0 1.427335 10.131352 2.916120 20 6 0 2.060484 9.488301 3.941516 21 6 0 2.390127 7.853453 6.489744 22 6 0 2.107938 7.132644 7.634856 23 6 0 1.826124 5.505173 9.429621 24 6 0 1.639194 6.841623 9.794582 25 6 0 1.298455 7.308488 11.141603 26 6 0 1.175364 6.418690 12.218764 27 6 0 0.852959 6.877416 13.484664 28 6 0 0.646275 8.248732 13.699277 29 6 0 0.768358 9.147177 12.627887 30 6 0 1.090950 8.677776 11.366296 31 6 0 0.315064 8.725042 15.001058 32 1 0 5.100044 8.042256 0.560457 33 1 0 4.616546 5.089413 3.452170 34 1 0 1.276747 6.299841 3.072228 35 1 0 0.151059 9.959935 1.165977 36 1 0 2.330042 8.930682 6.602739 37 1 0 1.746326 4.627274 10.056177 38 1 0 1.335678 5.354845 12.072973 39 1 0 0.760024 6.184275 14.313766 40 1 0 0.608707 10.206952 12.795950 41 1 0 1.188057 9.363814 10.531894 42 1 0 4.583080 8.558520 5.099219 43 1 0 4.836448 6.859929 5.580923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.320125 0.000000 3 F 5.690607 5.454301 0.000000 4 O 2.811495 4.924572 4.250286 0.000000 5 H 2.808004 4.572704 4.576435 0.966527 0.000000 6 N 6.780009 5.044611 5.518580 4.161885 4.780114 7 N 6.438835 5.055752 3.518319 3.998593 4.682701 8 N 5.238283 5.216678 3.685090 2.867289 3.680466 9 N 2.617969 7.911910 4.776978 4.218636 4.215075 10 N 9.354382 15.086148 11.634342 11.737682 11.608993 11 C 7.190369 4.923930 4.730524 4.560219 5.180450 12 C 5.513644 5.194551 4.933133 3.024102 3.769725 13 C 4.168124 5.718356 3.016440 2.344697 3.199615 14 C 3.336749 4.910876 2.854929 1.419402 1.949603 15 C 4.636572 3.624820 2.371317 2.459455 2.568478 16 C 5.209551 2.351833 3.638121 2.770537 2.588298 17 C 6.544674 1.345852 4.109106 4.157640 3.927241 18 C 7.291612 2.371630 3.646199 5.056272 4.921080 19 C 6.866450 3.598994 2.378421 4.849891 4.870758 20 C 5.647804 4.094369 1.364740 3.760276 3.912989 21 C 2.823121 5.913389 2.888586 2.401031 2.639184 22 C 1.790952 6.871660 4.202532 2.880210 2.948655 23 C 1.697343 8.732404 6.632983 4.456730 4.375153 24 C 2.567666 8.869900 6.100841 4.913199 4.848728 25 C 3.992549 10.134825 7.103950 6.366729 6.276330 26 C 4.677918 11.230719 8.456541 7.312988 7.195980 27 C 6.056065 12.435414 9.475221 8.653021 8.526260 28 C 6.770516 12.659865 9.341074 9.151967 9.035972 29 C 6.321295 11.702879 8.137695 8.420059 8.327265 30 C 5.015706 10.418246 6.933616 7.037738 6.960775 31 C 8.189609 13.985396 10.583623 10.572219 10.448478 32 H 8.232710 5.130965 5.274273 5.569877 6.127651 33 H 4.962739 5.629115 5.554446 2.728722 3.463914 34 H 4.894451 2.568589 4.529674 2.402544 2.094387 35 H 8.321957 2.603495 4.549025 6.102551 5.915029 36 H 3.771600 6.176351 2.226725 3.379452 3.587482 37 H 2.429730 9.531686 7.699951 5.233110 5.119032 38 H 4.377761 11.244005 8.830904 7.147861 7.024322 39 H 6.741090 13.300195 10.499979 9.436049 9.297042 40 H 7.160353 12.065243 8.277326 9.055643 8.972361 41 H 4.970100 9.724750 5.995672 6.607026 6.558003 42 H 4.810277 6.178419 2.387243 3.301464 4.066509 43 H 3.747120 6.591748 3.937294 2.494913 3.429166 6 7 8 9 10 6 N 0.000000 7 N 2.276968 0.000000 8 N 2.197109 1.361698 0.000000 9 N 7.974114 6.872551 6.000708 0.000000 10 N 15.524034 14.280318 13.479637 7.608692 0.000000 11 C 1.360864 1.324667 2.082090 7.945946 15.447716 12 C 1.320049 2.219618 1.352420 6.781513 14.293149 13 C 3.599816 2.431798 1.441274 4.630816 12.050561 14 C 4.293206 3.350502 2.474700 3.783539 11.383080 15 C 4.267951 3.144735 2.849710 4.755271 12.209715 16 C 4.078286 3.607953 3.380172 5.751840 13.170980 17 C 4.634345 4.124828 4.306783 6.866500 14.101774 18 C 5.334335 4.295676 4.787622 7.142337 14.142729 19 C 5.425720 3.867652 4.380211 6.359517 13.264488 20 C 4.945337 3.274297 3.458392 5.168276 12.299700 21 C 5.731567 4.557508 3.764574 2.384555 9.942665 22 C 6.702460 5.780236 4.816671 1.341873 8.906262 23 C 8.422627 7.899015 6.750605 2.313203 7.764161 24 C 8.828124 7.946935 6.948760 1.345863 6.861314 25 C 10.244244 9.244683 8.305084 2.435049 5.395696 26 C 11.238485 10.404856 9.380239 3.718029 4.834238 27 C 12.556782 11.624660 10.647832 4.858538 3.512291 28 C 12.973708 11.819255 10.965074 5.063527 2.593719 29 C 12.127720 10.815466 10.064852 4.213401 3.516719 30 C 10.759821 9.497313 8.716706 2.829284 4.837590 31 C 14.373014 13.165014 12.342553 6.457106 1.168516 32 H 2.149684 2.098272 3.123855 8.880093 16.347169 33 H 2.151345 3.244857 2.135548 6.595586 14.010456 34 H 3.919870 4.020410 3.521438 5.918913 13.354973 35 H 6.098596 5.154212 5.770766 8.113619 14.927347 36 H 6.247361 4.723493 4.200525 2.557022 9.740158 37 H 9.141942 8.793926 7.588559 3.349008 7.693114 38 H 11.076648 10.455938 9.340056 4.073712 5.636401 39 H 13.353252 12.526380 11.498976 5.823647 3.489639 40 H 12.631876 11.169249 10.528449 4.852835 3.496616 41 H 10.167206 8.757690 8.087219 2.460555 5.659611 42 H 4.222541 2.503418 2.053810 4.706790 11.884892 43 H 4.014992 3.254629 2.081935 4.513823 11.749526 11 12 13 14 15 11 C 0.000000 12 C 2.085133 0.000000 13 C 3.462495 2.526163 0.000000 14 C 4.256941 3.242046 1.549383 0.000000 15 C 3.951278 3.616560 2.529322 1.562890 0.000000 16 C 3.971920 3.679479 3.514041 2.561165 1.396005 17 C 4.306783 4.591352 4.637761 3.835646 2.404076 18 C 4.660886 5.357714 5.025108 4.368899 2.808866 19 C 4.592109 5.260977 4.353790 3.831832 2.394055 20 C 4.249713 4.482501 3.124593 2.576099 1.394756 21 C 5.610644 4.637056 2.498379 1.475658 2.479601 22 C 6.767216 5.501394 3.519288 2.569126 3.709003 23 C 8.756144 7.141649 5.536139 4.739635 5.969019 24 C 8.952111 7.576494 5.605731 4.795102 5.884387 25 C 10.306558 8.996377 6.922030 6.158965 7.161726 26 C 11.413197 9.958484 8.027664 7.293435 8.372483 27 C 12.677064 11.281767 9.266669 8.553705 9.573754 28 C 12.949822 11.735415 9.547981 8.845512 9.735732 29 C 11.990140 10.935917 8.642695 7.939782 8.719672 30 C 10.649314 9.567356 7.302769 6.566945 7.386260 31 C 14.317941 13.138995 10.917657 10.236200 11.088115 32 H 1.081104 3.127988 4.448713 5.203242 4.685543 33 H 3.146379 1.080410 2.855979 3.370135 4.046966 34 H 4.176804 3.452368 3.737350 2.774933 2.169747 35 H 5.381072 6.276259 6.087903 5.455138 3.893866 36 H 5.896474 5.263763 2.951105 2.194108 2.700653 37 H 9.583255 7.855143 6.436765 5.687529 6.936392 38 H 11.379351 9.780775 8.052809 7.331781 8.498084 39 H 13.543532 12.062736 10.139743 9.441176 10.505816 40 H 12.386384 11.485412 9.112009 8.438317 9.093742 41 H 9.946921 9.030561 6.684398 5.954955 6.644835 42 H 3.754302 3.346033 1.088808 2.180681 2.840235 43 H 4.134138 2.792964 1.093694 2.153905 3.466352 16 17 18 19 20 16 C 0.000000 17 C 1.388757 0.000000 18 C 2.433833 1.397952 0.000000 19 C 2.755998 2.364553 1.372759 0.000000 20 C 2.401684 2.748553 2.402128 1.365954 0.000000 21 C 3.617815 4.781295 5.099772 4.345870 3.045465 22 C 4.640086 5.861602 6.300820 5.632224 4.380883 23 C 6.649345 7.918537 8.536297 7.999141 6.785243 24 C 6.752199 7.924562 8.324379 7.627611 6.437451 25 C 8.069224 9.170912 9.461203 8.697342 7.561318 26 C 9.197547 10.340312 10.722913 10.019309 8.872361 27 C 10.433731 11.525587 11.824549 11.073037 9.967272 28 C 10.681726 11.679273 11.815188 10.974097 9.937324 29 C 9.731163 10.661465 10.685822 9.783725 8.788572 30 C 8.396637 9.372805 9.459274 8.580881 7.531554 31 C 12.043857 13.001952 13.081385 12.217225 11.222411 32 H 4.603906 4.634747 4.806499 4.837589 4.770905 33 H 4.051078 5.121986 6.045802 5.989955 5.111079 34 H 1.083195 2.134261 3.402061 3.837646 3.396496 35 H 3.405070 2.149642 1.088049 2.172847 3.401758 36 H 3.990042 4.938200 4.954281 3.980911 2.732345 37 H 7.520767 8.801899 9.496646 9.020923 7.817759 38 H 9.225972 10.430004 10.944644 10.328184 9.150486 39 H 11.317590 12.435588 12.794038 12.080193 10.963181 40 H 10.148554 10.985372 10.875274 9.913976 9.001395 41 H 7.718543 8.622401 8.598273 7.658094 6.649038 42 H 4.034305 4.977890 5.065535 4.147101 2.927159 43 H 4.368018 5.587545 6.074887 5.424522 4.159564 21 22 23 24 25 21 C 0.000000 22 C 1.382201 0.000000 23 C 3.804654 2.439110 0.000000 24 C 3.536900 2.229087 1.397940 0.000000 25 C 4.809213 3.603256 2.541901 1.465787 0.000000 26 C 6.029583 4.731980 3.006214 2.504130 1.402558 27 C 7.228032 5.988353 4.390157 3.773082 2.423680 28 C 7.427963 6.337137 5.210482 4.267609 2.801980 29 C 6.479248 5.548259 4.961045 3.755203 2.422978 30 C 5.113524 4.164774 3.789010 2.478369 1.403031 31 C 8.803864 7.746680 6.609975 5.692800 4.227183 32 H 6.521943 7.734806 9.788637 9.934187 11.267260 33 H 4.671585 5.287983 6.609783 7.222261 8.663798 34 H 3.915704 4.711902 6.430378 6.753884 8.132199 35 H 6.147616 7.325937 9.536170 9.294689 10.385557 36 H 1.084804 2.085075 4.469822 3.876765 4.929196 37 H 4.852026 3.502918 1.081503 2.232320 2.927055 38 H 6.207041 4.842916 2.692666 2.737461 2.164615 39 H 8.164479 6.879252 5.045059 4.650598 3.408281 40 H 6.962805 6.191604 5.909400 4.625533 3.407890 41 H 4.479413 3.770561 4.063403 2.666196 2.146694 42 H 2.690673 3.819543 5.972948 5.801779 6.990118 43 H 2.792406 3.426045 5.070492 5.289394 6.606040 26 27 28 29 30 26 C 0.000000 27 C 1.384513 0.000000 28 C 2.412655 1.403311 0.000000 29 C 2.788848 2.427558 1.403562 0.000000 30 C 2.416050 2.790236 2.413424 1.384202 0.000000 31 C 3.714906 2.450000 1.425203 2.452675 3.716951 32 H 12.407869 13.653927 13.874700 12.868847 11.543088 33 H 9.511145 10.863355 11.434489 10.745593 9.377609 34 H 9.147871 10.437050 10.822654 9.983807 8.630218 35 H 11.651340 12.717886 12.659268 11.507259 10.323460 36 H 6.259643 7.332024 7.325366 6.228012 4.928568 37 H 2.865651 4.197115 5.253309 5.291469 4.307261 38 H 1.085690 2.131692 3.390387 3.874476 3.406047 39 H 2.148601 1.084662 2.156969 3.408965 3.874872 40 H 3.873651 3.408782 2.156859 1.084831 2.148220 41 H 3.394030 3.874701 3.401360 2.148549 1.084575 42 H 8.177978 9.330359 9.463372 8.460465 7.175336 43 H 7.593363 8.850854 9.240887 8.452252 7.127682 31 32 33 34 35 31 C 0.000000 32 H 15.228040 0.000000 33 H 12.849021 4.161137 0.000000 34 H 12.210791 4.895162 3.572639 0.000000 35 H 13.891052 5.341966 6.992084 4.277529 0.000000 36 H 8.639108 6.706071 5.468961 4.527170 5.946908 37 H 6.579671 10.633824 7.215583 7.196772 10.488937 38 H 4.579690 12.406880 9.227827 9.050409 11.898434 39 H 2.669429 14.541024 11.577813 11.254001 13.692728 40 H 2.672973 13.212317 11.382364 10.500598 11.641595 41 H 4.598214 10.792578 8.952515 8.064888 9.441988 42 H 10.783789 4.597188 3.840389 4.488002 6.089102 43 H 10.614164 5.164539 2.777530 4.390755 7.145254 36 37 38 39 40 36 H 0.000000 37 H 5.548539 0.000000 38 H 6.610509 2.182994 0.000000 39 H 8.334725 4.639409 2.457740 0.000000 40 H 6.553451 6.319284 4.959247 4.302161 0.000000 41 H 4.114608 4.792993 4.297505 4.959357 2.484447 42 H 2.734092 6.933491 8.333211 10.254788 8.817746 43 H 3.407960 5.878903 7.527774 9.661070 9.007384 41 42 43 41 H 0.000000 42 H 6.456674 0.000000 43 H 6.640204 1.783660 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3460427 0.0570037 0.0542715 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2810.0499105252 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-28350.chk" B after Tr= -0.000129 0.000068 -0.000035 Rot= 1.000000 -0.000001 0.000000 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36813027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3017. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 2415 2259. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3017. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 3239 1126. Error on total polarization charges = 0.00474 SCF Done: E(RM06L) = -1754.60264451 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000899 0.000000879 0.000001393 2 9 0.000001395 -0.000004164 -0.000000879 3 9 -0.000002078 -0.000000744 -0.000001797 4 8 0.000002505 -0.000000425 0.000000885 5 1 0.000000991 -0.000001148 0.000000593 6 7 0.000001360 -0.000000233 0.000000167 7 7 0.000001381 0.000000157 0.000000454 8 7 0.000000503 0.000000233 -0.000000221 9 7 -0.000000525 0.000000429 -0.000000434 10 7 -0.000003224 0.000001986 -0.000001223 11 6 0.000001492 0.000000155 0.000001330 12 6 0.000003596 0.000000944 0.000002306 13 6 -0.000000009 0.000000406 0.000001061 14 6 -0.000000397 0.000000969 -0.000000054 15 6 0.000000722 -0.000002068 0.000000091 16 6 0.000001126 -0.000001823 -0.000000521 17 6 0.000001386 -0.000002265 0.000000183 18 6 -0.000000025 -0.000003456 -0.000000963 19 6 -0.000001114 -0.000001799 -0.000001540 20 6 0.000000326 -0.000000703 0.000000499 21 6 0.000000160 -0.000000848 -0.000000314 22 6 0.000000524 0.000000079 0.000000299 23 6 0.000001439 0.000000728 -0.000000462 24 6 -0.000000586 0.000000920 0.000000881 25 6 -0.000000923 0.000001489 -0.000000125 26 6 -0.000000541 0.000001452 0.000000022 27 6 -0.000001237 0.000002181 0.000000036 28 6 -0.000001849 0.000001128 -0.000001370 29 6 -0.000002634 0.000001187 -0.000000432 30 6 -0.000001739 0.000000198 -0.000000913 31 6 -0.000003355 0.000002036 -0.000000468 32 1 0.000001320 -0.000000324 0.000000164 33 1 0.000002638 0.000000148 0.000001962 34 1 0.000001712 -0.000002476 0.000000252 35 1 -0.000000361 -0.000003493 -0.000001585 36 1 -0.000001032 0.000000244 -0.000000291 37 1 0.000001321 0.000000544 0.000001320 38 1 0.000000331 0.000001051 0.000000577 39 1 -0.000000890 0.000001643 0.000000426 40 1 -0.000003428 0.000001426 -0.000001364 41 1 -0.000002201 0.000000989 -0.000001131 42 1 -0.000000068 0.000001237 0.000000244 43 1 0.000001093 0.000001134 0.000000946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004164 RMS 0.000001399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001270 RMS 0.000000235 Search for a local minimum. Step number 20 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -3.91D-11 DEPred=-9.77D-11 R= 4.00D-01 Trust test= 4.00D-01 RLast= 2.79D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00116 0.00369 0.00627 0.00909 0.01159 Eigenvalues --- 0.01168 0.01541 0.01552 0.01631 0.01798 Eigenvalues --- 0.01825 0.01836 0.01996 0.02041 0.02046 Eigenvalues --- 0.02095 0.02119 0.02127 0.02152 0.02169 Eigenvalues --- 0.02173 0.02193 0.02205 0.02212 0.02218 Eigenvalues --- 0.02266 0.02302 0.02332 0.02448 0.02455 Eigenvalues --- 0.02476 0.03183 0.03623 0.04530 0.05130 Eigenvalues --- 0.05520 0.06320 0.06782 0.07002 0.07442 Eigenvalues --- 0.08247 0.08412 0.09347 0.12787 0.14767 Eigenvalues --- 0.15650 0.15787 0.15915 0.15987 0.16001 Eigenvalues --- 0.16003 0.16008 0.16035 0.16050 0.16057 Eigenvalues --- 0.16724 0.17608 0.20254 0.21720 0.22078 Eigenvalues --- 0.22620 0.22943 0.23462 0.23609 0.23729 Eigenvalues --- 0.23955 0.24533 0.24686 0.24934 0.24943 Eigenvalues --- 0.24997 0.25085 0.25347 0.26082 0.26230 Eigenvalues --- 0.26660 0.29035 0.32499 0.33767 0.34079 Eigenvalues --- 0.34271 0.34685 0.34850 0.35036 0.35100 Eigenvalues --- 0.35143 0.35208 0.35311 0.35454 0.35634 Eigenvalues --- 0.35964 0.36239 0.36650 0.37774 0.39218 Eigenvalues --- 0.40414 0.41370 0.41466 0.41800 0.42298 Eigenvalues --- 0.43678 0.44384 0.44961 0.45223 0.45505 Eigenvalues --- 0.46127 0.46524 0.46657 0.47353 0.49131 Eigenvalues --- 0.49775 0.50915 0.51097 0.51455 0.52788 Eigenvalues --- 0.53204 0.54287 0.54681 0.55286 0.56594 Eigenvalues --- 0.59075 0.66085 1.22515 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-4.69423445D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16285523D-03 Quartic linear search produced a step of -0.44036. Iteration 1 RMS(Cart)= 0.00008032 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38441 -0.00000 -0.00000 -0.00000 -0.00000 3.38441 R2 3.20751 -0.00000 0.00000 -0.00000 -0.00000 3.20751 R3 2.54329 0.00000 0.00000 -0.00000 0.00000 2.54329 R4 2.57898 -0.00000 -0.00000 -0.00000 -0.00000 2.57898 R5 1.82647 0.00000 0.00000 -0.00000 0.00000 1.82647 R6 2.68228 0.00000 -0.00000 0.00001 0.00000 2.68228 R7 2.57166 0.00000 -0.00000 0.00000 0.00000 2.57166 R8 2.49453 0.00000 -0.00000 0.00000 0.00000 2.49453 R9 2.57324 0.00000 -0.00000 0.00000 0.00000 2.57324 R10 2.50326 -0.00000 0.00000 -0.00000 -0.00000 2.50326 R11 2.55570 -0.00000 0.00000 -0.00000 -0.00000 2.55570 R12 2.72361 0.00000 0.00000 0.00000 0.00000 2.72361 R13 2.53577 -0.00000 -0.00000 -0.00000 -0.00000 2.53577 R14 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R15 2.20818 -0.00000 -0.00000 0.00000 -0.00000 2.20818 R16 2.04299 0.00000 -0.00000 0.00000 0.00000 2.04299 R17 2.04168 0.00000 -0.00000 0.00000 0.00000 2.04168 R18 2.92791 0.00000 0.00000 -0.00000 0.00000 2.92791 R19 2.05755 0.00000 -0.00000 0.00000 0.00000 2.05755 R20 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 R21 2.95343 -0.00000 0.00001 -0.00001 -0.00000 2.95343 R22 2.78859 -0.00000 -0.00000 -0.00000 -0.00000 2.78859 R23 2.63807 0.00000 -0.00000 0.00000 0.00000 2.63807 R24 2.63571 0.00000 -0.00000 0.00000 0.00000 2.63571 R25 2.62437 -0.00000 -0.00000 -0.00000 -0.00000 2.62437 R26 2.04694 0.00000 -0.00000 0.00000 0.00000 2.04694 R27 2.64175 -0.00000 -0.00000 0.00000 -0.00000 2.64175 R28 2.59414 -0.00000 -0.00000 0.00000 0.00000 2.59414 R29 2.05611 0.00000 -0.00000 0.00000 0.00000 2.05611 R30 2.58128 0.00000 0.00000 -0.00000 0.00000 2.58128 R31 2.61198 -0.00000 0.00000 0.00000 0.00000 2.61198 R32 2.04998 0.00000 -0.00000 0.00000 0.00000 2.04998 R33 2.64172 0.00000 -0.00000 0.00000 0.00000 2.64172 R34 2.04374 0.00000 -0.00000 0.00000 0.00000 2.04374 R35 2.76994 -0.00000 0.00000 -0.00000 -0.00000 2.76994 R36 2.65045 0.00000 0.00000 -0.00000 0.00000 2.65045 R37 2.65134 -0.00000 0.00000 -0.00000 -0.00000 2.65134 R38 2.61635 0.00000 -0.00000 0.00000 0.00000 2.61635 R39 2.05166 0.00000 0.00000 0.00000 0.00000 2.05166 R40 2.65187 -0.00000 0.00000 -0.00000 -0.00000 2.65187 R41 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R42 2.65235 -0.00000 -0.00000 0.00000 -0.00000 2.65235 R43 2.69324 0.00000 0.00000 0.00000 0.00000 2.69324 R44 2.61576 0.00000 -0.00000 0.00000 0.00000 2.61576 R45 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R46 2.04955 0.00000 -0.00000 0.00000 0.00000 2.04955 A1 1.54789 0.00000 0.00000 -0.00000 0.00000 1.54789 A2 1.88657 -0.00000 0.00000 -0.00000 -0.00000 1.88657 A3 1.78203 -0.00000 0.00000 -0.00000 -0.00000 1.78203 A4 1.77346 0.00000 -0.00000 0.00000 -0.00000 1.77346 A5 1.91516 0.00000 0.00000 -0.00000 0.00000 1.91516 A6 2.10016 0.00000 0.00000 0.00000 0.00000 2.10016 A7 2.25870 -0.00000 -0.00000 0.00000 -0.00000 2.25870 A8 1.95590 0.00000 0.00000 0.00000 0.00000 1.95590 A9 2.02378 0.00000 0.00000 -0.00000 0.00000 2.02378 A10 2.14587 -0.00000 -0.00000 -0.00000 -0.00000 2.14587 A11 2.11349 0.00000 -0.00000 0.00000 0.00000 2.11350 A12 1.93017 0.00000 -0.00000 0.00000 0.00000 1.93017 A13 2.21738 0.00000 -0.00000 0.00000 0.00000 2.21739 A14 2.13562 -0.00000 0.00000 -0.00000 -0.00000 2.13562 A15 1.94831 0.00000 0.00000 0.00000 0.00000 1.94831 A16 1.88010 -0.00000 0.00000 -0.00000 -0.00000 1.88010 A17 1.91405 -0.00000 -0.00000 0.00000 -0.00000 1.91405 A18 1.92470 -0.00000 -0.00000 0.00000 0.00000 1.92470 A19 1.88349 -0.00000 -0.00000 0.00000 0.00000 1.88349 A20 1.91326 0.00000 0.00000 -0.00000 -0.00000 1.91326 A21 1.81942 0.00000 0.00000 -0.00000 -0.00000 1.81942 A22 1.93770 -0.00000 -0.00000 -0.00000 -0.00000 1.93770 A23 1.95565 -0.00000 0.00000 -0.00000 -0.00000 1.95565 A24 1.89750 0.00000 -0.00000 0.00000 0.00000 1.89751 A25 1.94318 -0.00000 -0.00000 0.00000 -0.00000 1.94318 A26 1.90850 0.00000 -0.00000 0.00000 0.00000 1.90850 A27 2.09078 -0.00000 -0.00000 0.00000 0.00000 2.09078 A28 2.11263 0.00000 0.00000 -0.00000 0.00000 2.11263 A29 2.07283 -0.00000 0.00000 -0.00000 -0.00000 2.07283 A30 2.08353 0.00000 -0.00000 0.00000 0.00000 2.08353 A31 2.12270 0.00000 0.00000 0.00000 0.00000 2.12270 A32 2.07486 -0.00000 0.00000 -0.00000 -0.00000 2.07486 A33 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A34 2.08754 -0.00000 -0.00000 0.00000 0.00000 2.08754 A35 2.12416 0.00000 0.00000 -0.00000 0.00000 2.12416 A36 2.04494 -0.00000 -0.00000 -0.00000 -0.00000 2.04494 A37 2.07996 0.00000 0.00000 -0.00000 0.00000 2.07996 A38 2.15716 -0.00000 -0.00000 0.00000 -0.00000 2.15716 A39 2.13958 -0.00000 0.00000 -0.00000 0.00000 2.13958 A40 2.06784 0.00000 0.00000 -0.00000 0.00000 2.06785 A41 2.11445 -0.00000 0.00000 -0.00000 -0.00000 2.11445 A42 2.09899 -0.00000 -0.00000 0.00000 0.00000 2.09899 A43 2.23430 -0.00000 0.00000 0.00000 0.00000 2.23430 A44 2.04423 0.00000 -0.00000 0.00000 0.00000 2.04423 A45 2.00452 -0.00000 0.00000 -0.00000 -0.00000 2.00451 A46 1.96491 0.00000 -0.00000 -0.00000 -0.00000 1.96491 A47 2.18470 -0.00000 0.00000 -0.00000 0.00000 2.18470 A48 2.13225 0.00000 0.00000 0.00000 0.00000 2.13225 A49 1.95022 0.00000 -0.00000 0.00000 0.00000 1.95022 A50 2.09984 -0.00000 -0.00000 -0.00000 -0.00000 2.09984 A51 2.23308 -0.00000 0.00000 0.00000 0.00000 2.23308 A52 2.00568 -0.00000 0.00000 -0.00000 -0.00000 2.00568 A53 2.09347 0.00000 -0.00000 0.00000 -0.00000 2.09347 A54 2.18401 0.00000 0.00000 0.00000 0.00000 2.18401 A55 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08564 0.00000 0.00000 -0.00000 -0.00000 2.08564 A57 2.07508 0.00000 -0.00000 0.00000 -0.00000 2.07508 A58 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A59 2.10082 0.00000 -0.00000 0.00000 0.00000 2.10082 A60 2.07353 0.00000 -0.00000 -0.00000 -0.00000 2.07353 A61 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A62 2.10264 -0.00000 0.00000 -0.00000 -0.00000 2.10264 A63 2.08857 0.00000 -0.00000 0.00000 0.00000 2.08857 A64 2.08975 0.00000 -0.00000 0.00000 0.00000 2.08975 A65 2.09497 -0.00000 0.00000 -0.00000 0.00000 2.09498 A66 2.09846 -0.00000 -0.00000 -0.00000 -0.00000 2.09846 A67 2.09315 -0.00000 0.00000 -0.00000 -0.00000 2.09315 A68 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A69 2.10224 0.00000 -0.00000 0.00000 0.00000 2.10224 A70 2.10760 -0.00000 0.00000 0.00000 0.00000 2.10760 A71 2.07245 0.00000 -0.00000 0.00000 0.00000 2.07245 A72 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A73 3.14021 -0.00000 0.00000 -0.00000 0.00000 3.14021 A74 3.14161 0.00000 0.00001 -0.00000 0.00000 3.14161 D1 -0.01340 -0.00000 -0.00000 -0.00000 -0.00000 -0.01340 D2 3.07363 0.00000 -0.00000 0.00000 0.00000 3.07363 D3 0.00449 0.00000 0.00000 0.00000 0.00001 0.00450 D4 3.13702 0.00000 0.00001 0.00001 0.00002 3.13704 D5 -2.98305 -0.00000 -0.00001 0.00001 -0.00000 -2.98305 D6 -0.94293 -0.00000 -0.00001 0.00001 0.00000 -0.94293 D7 1.19666 0.00000 -0.00001 0.00001 0.00000 1.19666 D8 0.00419 -0.00000 -0.00000 -0.00000 -0.00001 0.00418 D9 3.13596 -0.00000 -0.00000 -0.00000 -0.00000 3.13596 D10 -0.01363 0.00000 0.00001 0.00001 0.00001 -0.01361 D11 3.13111 -0.00000 0.00000 -0.00000 -0.00000 3.13111 D12 -0.01479 0.00000 0.00000 0.00001 0.00001 -0.01478 D13 -3.02454 0.00000 0.00001 -0.00000 0.00001 -3.02453 D14 0.00659 -0.00000 -0.00000 -0.00000 -0.00000 0.00658 D15 -3.12538 -0.00000 -0.00000 -0.00000 -0.00000 -3.12539 D16 0.01894 -0.00000 -0.00001 -0.00001 -0.00002 0.01892 D17 -3.12563 -0.00000 -0.00000 0.00000 -0.00000 -3.12563 D18 3.01313 -0.00000 -0.00001 -0.00000 -0.00001 3.01312 D19 -0.13143 0.00000 -0.00001 0.00001 0.00000 -0.13143 D20 1.71303 0.00000 -0.00000 0.00000 0.00000 1.71303 D21 -0.40240 -0.00000 -0.00000 0.00000 -0.00000 -0.40240 D22 -2.48366 0.00000 -0.00000 0.00000 0.00000 -2.48366 D23 -1.26771 -0.00000 0.00000 -0.00001 -0.00000 -1.26771 D24 2.90005 -0.00000 0.00000 -0.00001 -0.00001 2.90005 D25 0.81878 -0.00000 0.00000 -0.00000 -0.00000 0.81878 D26 0.01880 0.00000 -0.00000 0.00000 -0.00000 0.01880 D27 -3.07011 -0.00000 -0.00000 -0.00001 -0.00001 -3.07012 D28 -0.01571 0.00000 0.00000 0.00000 0.00001 -0.01571 D29 3.13271 -0.00000 -0.00000 -0.00000 -0.00000 3.13271 D30 1.18976 0.00000 0.00000 0.00000 0.00001 1.18977 D31 -0.87806 0.00000 0.00000 0.00000 0.00001 -0.87805 D32 -2.98162 -0.00000 0.00001 -0.00000 0.00000 -2.98162 D33 -3.00412 0.00000 0.00000 0.00000 0.00001 -3.00411 D34 1.21125 0.00000 0.00000 0.00000 0.00001 1.21126 D35 -0.89231 -0.00000 0.00001 -0.00000 0.00000 -0.89231 D36 -0.91470 0.00000 0.00000 0.00000 0.00001 -0.91469 D37 -2.98252 0.00000 0.00000 0.00000 0.00001 -2.98251 D38 1.19710 -0.00000 0.00001 -0.00000 0.00000 1.19711 D39 -0.09322 -0.00000 0.00000 -0.00000 -0.00000 -0.09322 D40 -3.10680 -0.00000 0.00000 -0.00001 -0.00000 -3.10680 D41 1.89846 0.00000 0.00000 -0.00000 -0.00000 1.89845 D42 -1.11512 -0.00000 0.00000 -0.00001 -0.00000 -1.11513 D43 -2.25987 0.00000 -0.00000 -0.00000 -0.00000 -2.25987 D44 1.00973 -0.00000 0.00000 -0.00000 -0.00000 1.00973 D45 0.21471 -0.00000 -0.00001 0.00001 0.00000 0.21471 D46 -2.94633 -0.00000 -0.00001 0.00001 0.00000 -2.94633 D47 -1.81530 0.00000 -0.00001 0.00002 0.00000 -1.81530 D48 1.30684 0.00000 -0.00001 0.00001 0.00000 1.30685 D49 2.37080 -0.00000 -0.00001 0.00001 -0.00000 2.37080 D50 -0.79025 -0.00000 -0.00000 0.00000 -0.00000 -0.79025 D51 -3.03401 -0.00000 0.00000 -0.00000 -0.00000 -3.03402 D52 0.03723 0.00000 -0.00000 0.00000 0.00000 0.03723 D53 -0.01752 0.00000 0.00000 -0.00000 -0.00000 -0.01752 D54 3.05372 0.00000 -0.00000 0.00000 0.00000 3.05372 D55 -0.00913 0.00000 -0.00000 0.00000 0.00000 -0.00912 D56 3.06704 0.00000 -0.00000 0.00001 0.00000 3.06704 D57 -3.02400 0.00000 -0.00000 0.00000 0.00000 -3.02400 D58 0.05217 0.00000 -0.00000 0.00000 0.00000 0.05217 D59 -3.13560 -0.00000 0.00000 -0.00000 -0.00000 -3.13560 D60 -0.04221 -0.00000 0.00000 -0.00000 -0.00000 -0.04222 D61 0.07441 -0.00000 0.00000 -0.00001 -0.00000 0.07441 D62 -3.11539 -0.00000 0.00000 -0.00001 -0.00000 -3.11540 D63 -3.12454 0.00000 -0.00000 0.00000 0.00000 -3.12454 D64 0.06644 0.00000 -0.00000 0.00000 0.00000 0.06644 D65 0.06573 0.00000 -0.00000 0.00000 0.00000 0.06573 D66 -3.02648 0.00000 -0.00000 0.00000 0.00000 -3.02648 D67 -0.03046 0.00000 0.00000 -0.00000 -0.00000 -0.03046 D68 3.05937 0.00000 0.00000 -0.00000 -0.00000 3.05937 D69 3.04635 -0.00000 -0.00000 0.00000 -0.00000 3.04635 D70 -0.02804 -0.00000 0.00000 -0.00000 -0.00000 -0.02804 D71 0.03906 -0.00000 0.00001 -0.00001 -0.00000 0.03905 D72 3.12113 -0.00000 0.00001 -0.00001 0.00000 3.12113 D73 -3.08346 -0.00000 0.00000 -0.00001 -0.00000 -3.08347 D74 -0.00139 -0.00000 0.00000 -0.00000 0.00000 -0.00139 D75 0.00522 -0.00000 -0.00000 -0.00000 -0.00001 0.00522 D76 3.13958 -0.00000 0.00000 0.00000 0.00000 3.13958 D77 -3.12645 -0.00000 -0.00001 -0.00001 -0.00002 -3.12647 D78 0.00790 0.00000 -0.00001 -0.00000 -0.00001 0.00789 D79 -3.10794 -0.00000 -0.00006 -0.00008 -0.00013 -3.10807 D80 0.03201 -0.00000 -0.00005 -0.00008 -0.00013 0.03188 D81 0.04123 -0.00000 -0.00006 -0.00008 -0.00014 0.04108 D82 -3.10201 -0.00000 -0.00006 -0.00008 -0.00014 -3.10215 D83 3.14145 0.00000 -0.00000 -0.00000 -0.00000 3.14145 D84 0.00373 -0.00000 -0.00001 -0.00001 -0.00001 0.00372 D85 0.00149 0.00000 -0.00000 -0.00000 -0.00000 0.00148 D86 -3.13623 -0.00000 -0.00001 -0.00001 -0.00002 -3.13625 D87 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D88 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D89 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D90 3.14018 0.00000 0.00000 0.00000 0.00000 3.14019 D91 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14073 -0.00000 -0.00000 -0.00000 -0.00000 -3.14073 D93 3.13714 0.00000 0.00001 0.00001 0.00001 3.13715 D94 -0.00295 0.00000 0.00000 0.00001 0.00001 -0.00294 D95 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 D96 -3.14091 -0.00000 -0.00000 0.00000 -0.00000 -3.14091 D97 3.13975 -0.00000 0.00000 0.00000 0.00001 3.13975 D98 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D99 0.00047 0.00000 0.00000 -0.00000 -0.00000 0.00047 D100 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D101 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D102 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D103 0.00040 -0.00000 -0.00000 -0.00000 -0.00000 0.00039 D104 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D105 -3.14129 0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D106 0.00035 0.00000 -0.00000 -0.00000 -0.00000 0.00035 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000494 0.000006 NO RMS Displacement 0.000080 0.000004 NO Predicted change in Energy=-2.848953D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.206942 5.350560 7.782790 2 9 0 0.041780 7.359926 1.085125 3 9 0 2.843904 10.170929 4.826216 4 8 0 2.579010 5.935246 5.058052 5 1 0 1.627515 5.765674 5.066760 6 7 0 4.917500 6.183195 1.624207 7 7 0 4.778957 8.223191 2.626110 8 7 0 4.642677 7.223025 3.540067 9 7 0 1.786875 7.728804 8.793361 10 7 0 0.043579 9.114062 16.068948 11 6 0 4.944582 7.538494 1.504280 12 6 0 4.714673 6.023897 2.918818 13 6 0 4.293821 7.526979 4.905052 14 6 0 2.777964 7.336708 5.163048 15 6 0 1.981105 8.100555 4.056624 16 6 0 1.298782 7.382779 3.072722 17 6 0 0.701682 8.066282 2.021560 18 6 0 0.722282 9.462082 1.946804 19 6 0 1.427281 10.131322 2.916113 20 6 0 2.060445 9.488287 3.941510 21 6 0 2.390124 7.853455 6.489743 22 6 0 2.107950 7.132644 7.634859 23 6 0 1.826163 5.505175 9.429627 24 6 0 1.639205 6.841622 9.794585 25 6 0 1.298459 7.308487 11.141604 26 6 0 1.175225 6.418674 12.218736 27 6 0 0.852817 6.877401 13.484635 28 6 0 0.646274 8.248733 13.699276 29 6 0 0.768498 9.147194 12.627915 30 6 0 1.091091 8.677791 11.366324 31 6 0 0.315061 8.725045 15.001055 32 1 0 5.100024 8.042294 0.560452 33 1 0 4.616590 5.089446 3.452173 34 1 0 1.276768 6.299808 3.072233 35 1 0 0.151004 9.959874 1.165974 36 1 0 2.330020 8.930683 6.602736 37 1 0 1.746397 4.627275 10.056187 38 1 0 1.335417 5.354813 12.072922 39 1 0 0.759768 6.184248 14.313714 40 1 0 0.608955 10.206982 12.795999 41 1 0 1.188305 9.363841 10.531945 42 1 0 4.583068 8.558550 5.099219 43 1 0 4.836459 6.859963 5.580922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.320122 0.000000 3 F 5.690607 5.454300 0.000000 4 O 2.811493 4.924571 4.250286 0.000000 5 H 2.808002 4.572702 4.576433 0.966527 0.000000 6 N 6.780010 5.044596 5.518576 4.161886 4.780114 7 N 6.438837 5.055760 3.518321 3.998600 4.682708 8 N 5.238285 5.216678 3.685092 2.867293 3.680471 9 N 2.617968 7.911910 4.776979 4.218633 4.215072 10 N 9.354384 15.086150 11.634338 11.737679 11.608992 11 C 7.190370 4.923926 4.730520 4.560223 5.180453 12 C 5.513648 5.194548 4.933134 3.024109 3.769732 13 C 4.168122 5.718356 3.016446 2.344696 3.199615 14 C 3.336749 4.910875 2.854928 1.419403 1.949603 15 C 4.636570 3.624820 2.371316 2.459454 2.568476 16 C 5.209549 2.351833 3.638121 2.770536 2.588297 17 C 6.544671 1.345853 4.109105 4.157639 3.927239 18 C 7.291609 2.371630 3.646198 5.056271 4.921077 19 C 6.866448 3.598995 2.378420 4.849891 4.870755 20 C 5.647803 4.094370 1.364739 3.760276 3.912986 21 C 2.823120 5.913390 2.888586 2.401030 2.639182 22 C 1.790952 6.871661 4.202533 2.880208 2.948654 23 C 1.697343 8.732402 6.632983 4.456727 4.375150 24 C 2.567666 8.869898 6.100843 4.913197 4.848725 25 C 3.992549 10.134824 7.103950 6.366727 6.276327 26 C 4.677919 11.230670 8.456552 7.312983 7.195953 27 C 6.056066 12.435371 9.475230 8.653017 8.526237 28 C 6.770517 12.659865 9.341071 9.151964 9.035970 29 C 6.321296 11.702924 8.137681 8.420059 8.327284 30 C 5.015706 10.418295 6.933602 7.037738 6.960797 31 C 8.189611 13.985397 10.583619 10.572217 10.448476 32 H 8.232710 5.130959 5.274268 5.569880 6.127652 33 H 4.962744 5.629110 5.554447 2.728727 3.463920 34 H 4.894450 2.568588 4.529674 2.402544 2.094387 35 H 8.321953 2.603496 4.549025 6.102550 5.915026 36 H 3.771599 6.176354 2.226727 3.379452 3.587481 37 H 2.429728 9.531687 7.699950 5.233106 5.119031 38 H 4.377763 11.243916 8.830927 7.147855 7.024275 39 H 6.741091 13.300123 10.499994 9.436044 9.297007 40 H 7.160354 12.065321 8.277303 9.055644 8.972393 41 H 4.970100 9.724844 5.995644 6.607029 6.558045 42 H 4.810273 6.178425 2.387255 3.301465 4.066510 43 H 3.747117 6.591744 3.937303 2.494909 3.429163 6 7 8 9 10 6 N 0.000000 7 N 2.276969 0.000000 8 N 2.197110 1.361698 0.000000 9 N 7.974113 6.872551 6.000710 0.000000 10 N 15.524033 14.280313 13.479635 7.608691 0.000000 11 C 1.360865 1.324667 2.082090 7.945945 15.447712 12 C 1.320050 2.219618 1.352420 6.781516 14.293150 13 C 3.599816 2.431799 1.441275 4.630816 12.050558 14 C 4.293204 3.350505 2.474701 3.783539 11.383079 15 C 4.267943 3.144740 2.849711 4.755271 12.209714 16 C 4.078273 3.607960 3.380172 5.751841 13.170981 17 C 4.634331 4.124836 4.306784 6.866500 14.101774 18 C 5.334324 4.295686 4.787626 7.142335 14.142726 19 C 5.425713 3.867661 4.380215 6.359516 13.264483 20 C 4.945329 3.274302 3.458394 5.168276 12.299696 21 C 5.731564 4.557509 3.764575 2.384555 9.942664 22 C 6.702459 5.780237 4.816672 1.341873 8.906262 23 C 8.422627 7.899016 6.750606 2.313203 7.764164 24 C 8.828126 7.946937 6.948763 1.345864 6.861314 25 C 10.244246 9.244684 8.305086 2.435049 5.395697 26 C 11.238510 10.404886 9.380272 3.718031 4.834239 27 C 12.556803 11.624685 10.647860 4.858539 3.512291 28 C 12.973708 11.819252 10.965074 5.063526 2.593719 29 C 12.127699 10.815437 10.064823 4.213398 3.516719 30 C 10.759798 9.497282 8.716674 2.829281 4.837590 31 C 14.373013 13.165011 12.342552 6.457105 1.168516 32 H 2.149684 2.098273 3.123855 8.880091 16.347163 33 H 2.151346 3.244857 2.135547 6.595588 14.010459 34 H 3.919860 4.020417 3.521440 5.918914 13.354975 35 H 6.098587 5.154223 5.770770 8.113617 14.927343 36 H 6.247359 4.723494 4.200527 2.557021 9.740154 37 H 9.141940 8.793924 7.588556 3.349008 7.693122 38 H 11.076695 10.455995 9.340118 4.073717 5.636401 39 H 13.353288 12.526422 11.499022 5.823650 3.489639 40 H 12.631839 11.169199 10.528400 4.852832 3.496615 41 H 10.167162 8.757631 8.087159 2.460549 5.659610 42 H 4.222542 2.503419 2.053810 4.706789 11.884885 43 H 4.014993 3.254629 2.081935 4.513825 11.749526 11 12 13 14 15 11 C 0.000000 12 C 2.085133 0.000000 13 C 3.462496 2.526162 0.000000 14 C 4.256940 3.242049 1.549384 0.000000 15 C 3.951275 3.616560 2.529323 1.562888 0.000000 16 C 3.971916 3.679478 3.514041 2.561165 1.396005 17 C 4.306779 4.591351 4.637762 3.835645 2.404077 18 C 4.660883 5.357715 5.025112 4.368898 2.808867 19 C 4.592106 5.260978 4.353796 3.831831 2.394056 20 C 4.249709 4.482501 3.124597 2.576098 1.394756 21 C 5.610642 4.637058 2.498378 1.475658 2.479601 22 C 6.767215 5.501396 3.519286 2.569126 3.709003 23 C 8.756144 7.141652 5.536136 4.739634 5.969017 24 C 8.952112 7.576499 5.605732 4.795103 5.884386 25 C 10.306558 8.996382 6.922031 6.158966 7.161726 26 C 11.413222 9.958515 8.027699 7.293442 8.372469 27 C 12.677086 11.281794 9.266698 8.553710 9.573741 28 C 12.949819 11.735418 9.547979 8.845511 9.735731 29 C 11.990115 10.935896 8.642662 7.939776 8.719684 30 C 10.649287 9.567332 7.302731 6.566938 7.386274 31 C 14.317937 13.138997 10.917654 10.236198 11.088114 32 H 1.081104 3.127988 4.448714 5.203240 4.685538 33 H 3.146379 1.080410 2.855977 3.370137 4.046964 34 H 4.176803 3.452369 3.737350 2.774934 2.169748 35 H 5.381071 6.276261 6.087908 5.455137 3.893867 36 H 5.896472 5.263765 2.951107 2.194109 2.700655 37 H 9.583252 7.855142 6.436758 5.687527 6.936391 38 H 11.379400 9.780831 8.052877 7.331794 8.498061 39 H 13.543568 12.062778 10.139791 9.441184 10.505797 40 H 12.386340 11.485374 9.111954 8.438306 9.093762 41 H 9.946871 9.030514 6.684326 5.954942 6.644862 42 H 3.754303 3.346032 1.088808 2.180682 2.840241 43 H 4.134139 2.792961 1.093694 2.153905 3.466352 16 17 18 19 20 16 C 0.000000 17 C 1.388757 0.000000 18 C 2.433833 1.397952 0.000000 19 C 2.755998 2.364552 1.372759 0.000000 20 C 2.401684 2.748553 2.402129 1.365954 0.000000 21 C 3.617816 4.781296 5.099772 4.345869 3.045465 22 C 4.640087 5.861603 6.300820 5.632224 4.380883 23 C 6.649344 7.918534 8.536294 7.999138 6.785241 24 C 6.752198 7.924560 8.324376 7.627609 6.437450 25 C 8.069224 9.170910 9.461200 8.697338 7.561316 26 C 9.197518 10.340273 10.722877 10.019286 8.872351 27 C 10.433706 11.525553 11.824516 11.073015 9.967262 28 C 10.681727 11.679272 11.815185 10.974093 9.937322 29 C 9.731190 10.661500 10.685852 9.783741 8.788578 30 C 8.396667 9.372843 9.459308 8.580900 7.531561 31 C 12.043858 13.001951 13.081382 12.217221 11.222408 32 H 4.603900 4.634741 4.806495 4.837584 4.770900 33 H 4.051075 5.121983 6.045801 5.989955 5.111078 34 H 1.083195 2.134261 3.402061 3.837646 3.396497 35 H 3.405070 2.149642 1.088049 2.172847 3.401759 36 H 3.990045 4.938203 4.954282 3.980912 2.732346 37 H 7.520768 8.801899 9.496645 9.020922 7.817758 38 H 9.225919 10.429936 10.944581 10.328147 9.150471 39 H 11.317548 12.435532 12.793985 12.080160 10.963167 40 H 10.148601 10.985432 10.875328 9.914007 9.001407 41 H 7.718601 8.622476 8.598341 7.658135 6.649056 42 H 4.034310 4.977898 5.065546 4.147114 2.927170 43 H 4.368016 5.587544 6.074890 5.424527 4.159569 21 22 23 24 25 21 C 0.000000 22 C 1.382201 0.000000 23 C 3.804654 2.439109 0.000000 24 C 3.536901 2.229088 1.397941 0.000000 25 C 4.809213 3.603256 2.541903 1.465787 0.000000 26 C 6.029589 4.731983 3.006215 2.504131 1.402558 27 C 7.228036 5.988354 4.390159 3.773083 2.423680 28 C 7.427962 6.337137 5.210485 4.267609 2.801981 29 C 6.479243 5.548256 4.961049 3.755203 2.422978 30 C 5.113517 4.164771 3.789013 2.478369 1.403031 31 C 8.803863 7.746680 6.609978 5.692801 4.227183 32 H 6.521940 7.734804 9.788636 9.934188 11.267259 33 H 4.671587 5.287986 6.609786 7.222266 8.663803 34 H 3.915706 4.711903 6.430376 6.753883 8.132198 35 H 6.147616 7.325936 9.536167 9.294685 10.385553 36 H 1.084805 2.085075 4.469820 3.876764 4.929195 37 H 4.852025 3.502917 1.081503 2.232321 2.927059 38 H 6.207053 4.842922 2.692666 2.737463 2.164615 39 H 8.164486 6.879255 5.045061 4.650599 3.408281 40 H 6.962796 6.191600 5.909404 4.625533 3.407890 41 H 4.479400 3.770556 4.063406 2.666196 2.146695 42 H 2.690673 3.819540 5.972944 5.801779 6.990117 43 H 2.792407 3.426044 5.070490 5.289398 6.606043 26 27 28 29 30 26 C 0.000000 27 C 1.384513 0.000000 28 C 2.412655 1.403311 0.000000 29 C 2.788848 2.427558 1.403561 0.000000 30 C 2.416050 2.790236 2.413424 1.384202 0.000000 31 C 3.714907 2.450000 1.425204 2.452674 3.716951 32 H 12.407892 13.653946 13.874696 12.868822 11.543061 33 H 9.511176 10.863382 11.434493 10.745574 9.377588 34 H 9.147839 10.437024 10.822655 9.983837 8.630250 35 H 11.651296 12.717846 12.659264 11.507295 10.323500 36 H 6.259648 7.332027 7.325362 6.228001 4.928556 37 H 2.865653 4.197119 5.253316 5.291478 4.307269 38 H 1.085690 2.131692 3.390386 3.874476 3.406047 39 H 2.148602 1.084662 2.156969 3.408965 3.874873 40 H 3.873651 3.408782 2.156859 1.084831 2.148221 41 H 3.394031 3.874702 3.401360 2.148549 1.084575 42 H 8.178019 9.330393 9.463367 8.460420 7.175286 43 H 7.593415 8.850898 9.240888 8.452210 7.127634 31 32 33 34 35 31 C 0.000000 32 H 15.228035 0.000000 33 H 12.849024 4.161137 0.000000 34 H 12.210793 4.895159 3.572637 0.000000 35 H 13.891048 5.341963 6.992083 4.277528 0.000000 36 H 8.639104 6.706068 5.468963 4.527173 5.946909 37 H 6.579678 10.633821 7.215582 7.196772 10.488937 38 H 4.579690 12.406925 9.227883 9.050351 11.898359 39 H 2.669430 14.541057 11.577855 11.253956 13.692663 40 H 2.672973 13.212274 11.382328 10.500648 11.641661 41 H 4.598213 10.792529 8.952472 8.064950 9.442069 42 H 10.783783 4.597191 3.840386 4.488007 6.089114 43 H 10.614165 5.164541 2.777525 4.390751 7.145258 36 37 38 39 40 36 H 0.000000 37 H 5.548537 0.000000 38 H 6.610523 2.182988 0.000000 39 H 8.334733 4.639411 2.457739 0.000000 40 H 6.553435 6.319294 4.959247 4.302162 0.000000 41 H 4.114586 4.793002 4.297506 4.959358 2.484447 42 H 2.734094 6.933482 8.333289 10.254845 8.817671 43 H 3.407965 5.878893 7.527871 9.661142 9.007313 41 42 43 41 H 0.000000 42 H 6.456580 0.000000 43 H 6.640110 1.783661 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3460427 0.0570037 0.0542716 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2810.0498974838 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-28350.chk" B after Tr= 0.000125 -0.000066 0.000033 Rot= 1.000000 0.000001 -0.000000 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36813027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3166 2974. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2924 1791. Error on total polarization charges = 0.00474 SCF Done: E(RM06L) = -1754.60264451 A.U. after 6 cycles NFock= 6 Conv=0.39D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001398 0.000000613 0.000001110 2 9 0.000001461 -0.000004004 -0.000000717 3 9 -0.000001623 -0.000000533 -0.000001302 4 8 0.000002365 -0.000000285 0.000000710 5 1 0.000001194 -0.000001138 0.000000557 6 7 0.000002744 -0.000000043 0.000000987 7 7 0.000000223 0.000000229 0.000000368 8 7 0.000001733 0.000000532 0.000000361 9 7 -0.000000428 0.000000470 -0.000000095 10 7 -0.000003296 0.000002014 -0.000001184 11 6 0.000001353 -0.000000131 0.000001040 12 6 0.000001560 0.000000508 0.000001536 13 6 0.000000546 0.000000647 0.000000807 14 6 0.000000057 0.000000002 -0.000000029 15 6 0.000000516 -0.000001541 -0.000000270 16 6 0.000001111 -0.000002146 -0.000000339 17 6 0.000001226 -0.000002369 -0.000000030 18 6 -0.000000010 -0.000003251 -0.000000984 19 6 -0.000001145 -0.000002054 -0.000001578 20 6 -0.000000090 -0.000000967 -0.000000027 21 6 0.000000076 -0.000000255 0.000000057 22 6 0.000000183 0.000000095 0.000000096 23 6 0.000000834 0.000000633 0.000000241 24 6 -0.000000219 0.000000860 0.000000359 25 6 -0.000000891 0.000001234 -0.000000141 26 6 -0.000000505 0.000001458 0.000000324 27 6 -0.000001152 0.000001828 -0.000000144 28 6 -0.000002022 0.000001426 -0.000000931 29 6 -0.000002596 0.000001101 -0.000000721 30 6 -0.000001963 0.000000691 -0.000000764 31 6 -0.000003161 0.000001873 -0.000000783 32 1 0.000001341 -0.000000361 0.000000447 33 1 0.000002642 0.000000268 0.000001717 34 1 0.000001858 -0.000002249 0.000000244 35 1 -0.000000227 -0.000003595 -0.000001466 36 1 -0.000000980 0.000000087 -0.000000405 37 1 0.000001287 0.000000789 0.000001167 38 1 0.000000342 0.000001260 0.000000618 39 1 -0.000000880 0.000001768 0.000000294 40 1 -0.000003402 0.000001283 -0.000001403 41 1 -0.000002195 0.000000807 -0.000001005 42 1 -0.000000203 0.000001205 0.000000266 43 1 0.000000942 0.000001241 0.000001012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004004 RMS 0.000001336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000586 RMS 0.000000113 Search for a local minimum. Step number 21 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 DE= -4.87D-11 DEPred=-2.85D-11 R= 1.71D+00 Trust test= 1.71D+00 RLast= 2.78D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 0 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00118 0.00363 0.00627 0.00915 0.01152 Eigenvalues --- 0.01215 0.01542 0.01550 0.01649 0.01798 Eigenvalues --- 0.01824 0.01832 0.01994 0.02041 0.02046 Eigenvalues --- 0.02102 0.02119 0.02127 0.02129 0.02169 Eigenvalues --- 0.02173 0.02193 0.02205 0.02212 0.02216 Eigenvalues --- 0.02268 0.02304 0.02326 0.02445 0.02456 Eigenvalues --- 0.02477 0.03169 0.03698 0.04561 0.05124 Eigenvalues --- 0.05529 0.06341 0.06645 0.06985 0.07487 Eigenvalues --- 0.08254 0.08456 0.09317 0.12807 0.14771 Eigenvalues --- 0.15539 0.15704 0.15930 0.15988 0.16001 Eigenvalues --- 0.16005 0.16007 0.16019 0.16045 0.16080 Eigenvalues --- 0.16651 0.17536 0.20708 0.21485 0.22054 Eigenvalues --- 0.22524 0.22936 0.23400 0.23577 0.23714 Eigenvalues --- 0.23935 0.24521 0.24752 0.24839 0.24955 Eigenvalues --- 0.24999 0.25039 0.25240 0.26075 0.26202 Eigenvalues --- 0.26399 0.28919 0.32444 0.33830 0.34141 Eigenvalues --- 0.34183 0.34684 0.34850 0.35035 0.35102 Eigenvalues --- 0.35144 0.35233 0.35315 0.35439 0.35617 Eigenvalues --- 0.35938 0.36115 0.36267 0.37786 0.38990 Eigenvalues --- 0.40181 0.41389 0.41520 0.41697 0.42297 Eigenvalues --- 0.43699 0.44395 0.44736 0.45052 0.45233 Eigenvalues --- 0.46038 0.46417 0.46670 0.47067 0.49235 Eigenvalues --- 0.49745 0.50905 0.51140 0.51447 0.52823 Eigenvalues --- 0.53221 0.54302 0.54607 0.55166 0.56426 Eigenvalues --- 0.59008 0.66167 1.22535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.05725382D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50551 0.49449 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004108 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38441 -0.00000 0.00000 -0.00000 -0.00000 3.38441 R2 3.20751 -0.00000 0.00000 -0.00000 -0.00000 3.20751 R3 2.54329 0.00000 -0.00000 0.00000 0.00000 2.54329 R4 2.57898 -0.00000 0.00000 -0.00000 -0.00000 2.57898 R5 1.82647 0.00000 -0.00000 0.00000 0.00000 1.82647 R6 2.68228 -0.00000 -0.00000 0.00000 0.00000 2.68228 R7 2.57166 -0.00000 -0.00000 0.00000 0.00000 2.57166 R8 2.49453 0.00000 -0.00000 0.00000 0.00000 2.49453 R9 2.57324 -0.00000 -0.00000 0.00000 -0.00000 2.57324 R10 2.50326 -0.00000 0.00000 -0.00000 -0.00000 2.50326 R11 2.55570 -0.00000 0.00000 -0.00000 -0.00000 2.55570 R12 2.72361 0.00000 -0.00000 0.00000 0.00000 2.72362 R13 2.53577 0.00000 0.00000 -0.00000 0.00000 2.53577 R14 2.54331 0.00000 -0.00000 0.00000 0.00000 2.54331 R15 2.20818 -0.00000 0.00000 -0.00000 -0.00000 2.20818 R16 2.04299 0.00000 -0.00000 0.00000 0.00000 2.04299 R17 2.04168 0.00000 -0.00000 0.00000 0.00000 2.04168 R18 2.92791 0.00000 -0.00000 0.00000 0.00000 2.92791 R19 2.05755 0.00000 -0.00000 0.00000 0.00000 2.05755 R20 2.06678 0.00000 -0.00000 0.00000 0.00000 2.06678 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95343 R22 2.78859 0.00000 0.00000 -0.00000 -0.00000 2.78859 R23 2.63807 0.00000 -0.00000 0.00000 0.00000 2.63807 R24 2.63571 0.00000 -0.00000 0.00000 0.00000 2.63571 R25 2.62437 -0.00000 0.00000 -0.00000 -0.00000 2.62437 R26 2.04694 0.00000 -0.00000 0.00000 0.00000 2.04694 R27 2.64175 -0.00000 0.00000 -0.00000 -0.00000 2.64174 R28 2.59414 -0.00000 -0.00000 -0.00000 -0.00000 2.59414 R29 2.05611 0.00000 -0.00000 0.00000 0.00000 2.05612 R30 2.58128 0.00000 -0.00000 0.00000 0.00000 2.58128 R31 2.61198 -0.00000 -0.00000 0.00000 -0.00000 2.61198 R32 2.04998 0.00000 -0.00000 0.00000 0.00000 2.04998 R33 2.64172 0.00000 -0.00000 0.00000 0.00000 2.64173 R34 2.04374 0.00000 -0.00000 0.00000 0.00000 2.04375 R35 2.76994 -0.00000 0.00000 -0.00000 -0.00000 2.76994 R36 2.65045 0.00000 -0.00000 0.00000 0.00000 2.65045 R37 2.65134 -0.00000 0.00000 -0.00000 -0.00000 2.65134 R38 2.61635 -0.00000 -0.00000 0.00000 0.00000 2.61635 R39 2.05166 0.00000 -0.00000 0.00000 0.00000 2.05166 R40 2.65187 -0.00000 0.00000 -0.00000 -0.00000 2.65187 R41 2.04971 0.00000 -0.00000 0.00000 0.00000 2.04971 R42 2.65235 -0.00000 0.00000 -0.00000 -0.00000 2.65235 R43 2.69324 0.00000 -0.00000 0.00000 0.00000 2.69325 R44 2.61576 0.00000 -0.00000 0.00000 0.00000 2.61576 R45 2.05003 0.00000 -0.00000 0.00000 0.00000 2.05003 R46 2.04955 0.00000 -0.00000 0.00000 0.00000 2.04955 A1 1.54789 0.00000 -0.00000 0.00000 0.00000 1.54789 A2 1.88657 -0.00000 0.00000 -0.00000 -0.00000 1.88656 A3 1.78203 -0.00000 0.00000 -0.00000 -0.00000 1.78203 A4 1.77346 -0.00000 0.00000 -0.00000 -0.00000 1.77346 A5 1.91516 0.00000 -0.00000 0.00000 0.00000 1.91516 A6 2.10016 0.00000 -0.00000 0.00000 0.00000 2.10016 A7 2.25870 -0.00000 0.00000 -0.00000 -0.00000 2.25870 A8 1.95590 0.00000 -0.00000 0.00000 -0.00000 1.95590 A9 2.02378 0.00000 -0.00000 0.00000 0.00000 2.02378 A10 2.14587 -0.00000 0.00000 -0.00000 -0.00000 2.14587 A11 2.11350 0.00000 -0.00000 0.00000 0.00000 2.11350 A12 1.93017 -0.00000 -0.00000 0.00000 0.00000 1.93017 A13 2.21739 0.00000 -0.00000 0.00000 0.00000 2.21739 A14 2.13562 -0.00000 0.00000 -0.00000 -0.00000 2.13562 A15 1.94831 -0.00000 -0.00000 0.00000 0.00000 1.94831 A16 1.88010 0.00000 0.00000 -0.00000 -0.00000 1.88010 A17 1.91405 -0.00000 0.00000 -0.00000 -0.00000 1.91405 A18 1.92470 0.00000 -0.00000 0.00000 0.00000 1.92470 A19 1.88349 0.00000 -0.00000 0.00000 0.00000 1.88349 A20 1.91326 0.00000 0.00000 0.00000 0.00000 1.91326 A21 1.81942 0.00000 0.00000 -0.00000 -0.00000 1.81942 A22 1.93770 -0.00000 0.00000 -0.00000 -0.00000 1.93770 A23 1.95565 -0.00000 0.00000 -0.00000 -0.00000 1.95565 A24 1.89751 -0.00000 -0.00000 0.00000 0.00000 1.89751 A25 1.94318 -0.00000 0.00000 -0.00000 -0.00000 1.94318 A26 1.90850 0.00000 -0.00000 0.00000 0.00000 1.90850 A27 2.09078 0.00000 -0.00000 0.00000 0.00000 2.09078 A28 2.11263 0.00000 -0.00000 -0.00000 -0.00000 2.11263 A29 2.07283 -0.00000 0.00000 -0.00000 -0.00000 2.07283 A30 2.08353 -0.00000 -0.00000 0.00000 -0.00000 2.08353 A31 2.12270 0.00000 -0.00000 0.00000 0.00000 2.12270 A32 2.07486 -0.00000 0.00000 -0.00000 -0.00000 2.07486 A33 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A34 2.08754 -0.00000 -0.00000 0.00000 -0.00000 2.08754 A35 2.12416 0.00000 -0.00000 0.00000 0.00000 2.12416 A36 2.04494 0.00000 0.00000 -0.00000 -0.00000 2.04494 A37 2.07996 0.00000 -0.00000 0.00000 0.00000 2.07996 A38 2.15716 -0.00000 0.00000 -0.00000 -0.00000 2.15716 A39 2.13958 0.00000 -0.00000 0.00000 0.00000 2.13958 A40 2.06785 0.00000 -0.00000 0.00000 0.00000 2.06785 A41 2.11445 -0.00000 0.00000 -0.00000 -0.00000 2.11445 A42 2.09899 -0.00000 -0.00000 -0.00000 -0.00000 2.09899 A43 2.23430 0.00000 -0.00000 0.00000 0.00000 2.23430 A44 2.04423 0.00000 -0.00000 0.00000 0.00000 2.04423 A45 2.00451 -0.00000 0.00000 -0.00000 -0.00000 2.00451 A46 1.96491 -0.00000 0.00000 -0.00000 0.00000 1.96491 A47 2.18470 0.00000 -0.00000 -0.00000 -0.00000 2.18470 A48 2.13225 -0.00000 -0.00000 0.00000 0.00000 2.13225 A49 1.95022 -0.00000 -0.00000 0.00000 0.00000 1.95022 A50 2.09984 0.00000 0.00000 -0.00000 0.00000 2.09984 A51 2.23308 -0.00000 -0.00000 -0.00000 -0.00000 2.23308 A52 2.00568 -0.00000 0.00000 -0.00000 -0.00000 2.00568 A53 2.09347 -0.00000 0.00000 0.00000 0.00000 2.09347 A54 2.18401 0.00000 -0.00000 0.00000 -0.00000 2.18401 A55 2.12246 -0.00000 -0.00000 -0.00000 -0.00000 2.12246 A56 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A57 2.07508 -0.00000 0.00000 0.00000 0.00000 2.07508 A58 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A59 2.10082 -0.00000 -0.00000 0.00000 -0.00000 2.10082 A60 2.07353 0.00000 0.00000 0.00000 0.00000 2.07353 A61 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A62 2.10264 -0.00000 0.00000 -0.00000 0.00000 2.10264 A63 2.08857 0.00000 -0.00000 0.00000 0.00000 2.08857 A64 2.08975 0.00000 -0.00000 0.00000 0.00000 2.08975 A65 2.09498 -0.00000 -0.00000 -0.00000 -0.00000 2.09497 A66 2.09846 -0.00000 0.00000 -0.00000 -0.00000 2.09846 A67 2.09315 -0.00000 0.00000 -0.00000 -0.00000 2.09315 A68 2.08780 0.00000 -0.00000 0.00000 0.00000 2.08780 A69 2.10224 0.00000 -0.00000 0.00000 0.00000 2.10224 A70 2.10760 -0.00000 -0.00000 -0.00000 -0.00000 2.10760 A71 2.07245 0.00000 -0.00000 0.00000 0.00000 2.07245 A72 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A73 3.14021 -0.00000 -0.00000 -0.00000 -0.00000 3.14021 A74 3.14161 0.00000 -0.00000 0.00000 0.00000 3.14162 D1 -0.01340 0.00000 0.00000 -0.00000 -0.00000 -0.01340 D2 3.07363 0.00000 -0.00000 0.00000 0.00000 3.07363 D3 0.00450 -0.00000 -0.00000 0.00000 -0.00000 0.00450 D4 3.13704 -0.00000 -0.00001 -0.00000 -0.00001 3.13703 D5 -2.98305 -0.00000 0.00000 -0.00000 -0.00000 -2.98305 D6 -0.94293 -0.00000 -0.00000 0.00000 -0.00000 -0.94293 D7 1.19666 0.00000 -0.00000 0.00000 0.00000 1.19667 D8 0.00418 0.00000 0.00000 -0.00000 -0.00000 0.00418 D9 3.13596 0.00000 0.00000 -0.00000 -0.00000 3.13596 D10 -0.01361 -0.00000 -0.00001 0.00001 -0.00000 -0.01361 D11 3.13111 0.00000 0.00000 -0.00000 -0.00000 3.13111 D12 -0.01478 -0.00000 -0.00001 0.00000 -0.00000 -0.01478 D13 -3.02453 -0.00000 -0.00000 0.00000 0.00000 -3.02453 D14 0.00658 0.00000 0.00000 -0.00000 0.00000 0.00658 D15 -3.12539 0.00000 0.00000 -0.00000 0.00000 -3.12539 D16 0.01892 0.00000 0.00001 -0.00001 0.00000 0.01892 D17 -3.12563 0.00000 0.00000 -0.00000 0.00000 -3.12563 D18 3.01312 0.00000 0.00001 -0.00001 -0.00000 3.01312 D19 -0.13143 -0.00000 -0.00000 0.00000 -0.00000 -0.13143 D20 1.71303 -0.00000 -0.00000 -0.00000 -0.00000 1.71303 D21 -0.40240 -0.00000 0.00000 -0.00000 -0.00000 -0.40240 D22 -2.48366 -0.00000 -0.00000 -0.00000 -0.00000 -2.48367 D23 -1.26771 0.00000 0.00000 -0.00000 -0.00000 -1.26771 D24 2.90005 0.00000 0.00000 -0.00000 -0.00000 2.90004 D25 0.81878 0.00000 0.00000 -0.00000 -0.00000 0.81878 D26 0.01880 -0.00000 0.00000 0.00000 0.00000 0.01880 D27 -3.07012 -0.00000 0.00000 -0.00000 0.00000 -3.07011 D28 -0.01571 0.00000 -0.00000 0.00000 -0.00000 -0.01571 D29 3.13271 0.00000 0.00000 -0.00000 0.00000 3.13271 D30 1.18977 -0.00000 -0.00000 0.00000 -0.00000 1.18977 D31 -0.87805 0.00000 -0.00000 0.00000 -0.00000 -0.87805 D32 -2.98162 -0.00000 -0.00000 -0.00000 -0.00000 -2.98162 D33 -3.00411 -0.00000 -0.00000 0.00000 -0.00000 -3.00411 D34 1.21126 0.00000 -0.00000 0.00000 -0.00000 1.21126 D35 -0.89231 -0.00000 -0.00000 -0.00000 -0.00000 -0.89231 D36 -0.91469 0.00000 -0.00000 0.00000 -0.00000 -0.91469 D37 -2.98251 0.00000 -0.00000 0.00000 0.00000 -2.98251 D38 1.19711 -0.00000 -0.00000 -0.00000 -0.00000 1.19711 D39 -0.09322 0.00000 0.00000 -0.00000 -0.00000 -0.09322 D40 -3.10680 0.00000 0.00000 -0.00000 -0.00000 -3.10680 D41 1.89845 0.00000 0.00000 -0.00000 -0.00000 1.89845 D42 -1.11513 0.00000 0.00000 -0.00000 -0.00000 -1.11513 D43 -2.25987 -0.00000 0.00000 -0.00000 -0.00000 -2.25987 D44 1.00973 -0.00000 0.00000 -0.00000 -0.00000 1.00973 D45 0.21471 -0.00000 -0.00000 0.00000 0.00000 0.21471 D46 -2.94633 -0.00000 -0.00000 0.00000 0.00000 -2.94633 D47 -1.81530 0.00000 -0.00000 0.00001 0.00001 -1.81529 D48 1.30685 0.00000 -0.00000 0.00000 0.00000 1.30685 D49 2.37080 0.00000 0.00000 0.00000 0.00000 2.37080 D50 -0.79025 0.00000 0.00000 0.00000 0.00000 -0.79024 D51 -3.03402 -0.00000 0.00000 -0.00000 -0.00000 -3.03402 D52 0.03723 0.00000 -0.00000 0.00000 0.00000 0.03723 D53 -0.01752 -0.00000 0.00000 -0.00000 -0.00000 -0.01752 D54 3.05372 0.00000 -0.00000 0.00000 0.00000 3.05372 D55 -0.00912 0.00000 -0.00000 0.00000 0.00000 -0.00912 D56 3.06704 -0.00000 -0.00000 0.00000 0.00000 3.06704 D57 -3.02400 0.00000 -0.00000 0.00000 0.00000 -3.02399 D58 0.05217 0.00000 -0.00000 0.00000 0.00000 0.05217 D59 -3.13560 0.00000 0.00000 -0.00000 -0.00000 -3.13560 D60 -0.04222 0.00000 0.00000 -0.00000 0.00000 -0.04222 D61 0.07441 -0.00000 0.00000 -0.00000 -0.00000 0.07440 D62 -3.11540 -0.00000 0.00000 -0.00000 -0.00000 -3.11540 D63 -3.12454 0.00000 -0.00000 0.00000 0.00000 -3.12454 D64 0.06644 -0.00000 -0.00000 0.00000 -0.00000 0.06644 D65 0.06573 -0.00000 -0.00000 0.00000 0.00000 0.06573 D66 -3.02648 -0.00000 -0.00000 0.00000 -0.00000 -3.02648 D67 -0.03046 0.00000 0.00000 0.00000 0.00000 -0.03046 D68 3.05937 0.00000 0.00000 0.00000 0.00000 3.05937 D69 3.04635 -0.00000 0.00000 -0.00000 -0.00000 3.04635 D70 -0.02804 -0.00000 0.00000 -0.00000 -0.00000 -0.02804 D71 0.03905 -0.00000 0.00000 -0.00001 -0.00001 0.03905 D72 3.12113 -0.00000 -0.00000 -0.00000 -0.00001 3.12112 D73 -3.08347 -0.00000 0.00000 -0.00000 -0.00000 -3.08347 D74 -0.00139 -0.00000 -0.00000 -0.00000 -0.00000 -0.00139 D75 0.00522 0.00000 0.00000 -0.00000 0.00000 0.00522 D76 3.13958 0.00000 -0.00000 -0.00000 -0.00000 3.13958 D77 -3.12647 0.00000 0.00001 0.00000 0.00001 -3.12646 D78 0.00789 0.00000 0.00001 0.00000 0.00001 0.00790 D79 -3.10807 0.00000 0.00007 0.00000 0.00007 -3.10800 D80 0.03188 0.00000 0.00006 0.00000 0.00007 0.03195 D81 0.04108 0.00000 0.00007 0.00000 0.00007 0.04116 D82 -3.10215 0.00000 0.00007 0.00000 0.00007 -3.10208 D83 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D84 0.00372 0.00000 0.00001 0.00000 0.00001 0.00372 D85 0.00148 0.00000 0.00000 0.00000 0.00000 0.00149 D86 -3.13625 0.00000 0.00001 0.00000 0.00001 -3.13624 D87 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D88 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D89 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D90 3.14019 -0.00000 -0.00000 0.00000 -0.00000 3.14018 D91 -0.00064 0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14073 -0.00000 0.00000 -0.00000 0.00000 -3.14073 D93 3.13715 -0.00000 -0.00001 -0.00000 -0.00001 3.13714 D94 -0.00294 -0.00000 -0.00000 -0.00000 -0.00000 -0.00294 D95 -0.00035 -0.00000 -0.00000 -0.00000 -0.00000 -0.00035 D96 -3.14091 -0.00000 0.00000 -0.00000 0.00000 -3.14091 D97 3.13975 -0.00000 -0.00000 -0.00000 -0.00000 3.13975 D98 -0.00081 -0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D99 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D100 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D101 3.14103 0.00000 -0.00000 0.00000 -0.00000 3.14103 D102 -0.00047 0.00000 -0.00000 -0.00000 -0.00000 -0.00047 D103 0.00039 -0.00000 0.00000 -0.00000 0.00000 0.00039 D104 -3.14115 -0.00000 0.00000 -0.00000 0.00000 -3.14115 D105 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D106 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.876688D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.206913 5.350560 7.782783 2 9 0 0.041790 7.359956 1.085112 3 9 0 2.843920 10.170930 4.826218 4 8 0 2.578990 5.935248 5.058047 5 1 0 1.627492 5.765685 5.066751 6 7 0 4.917497 6.183175 1.624216 7 7 0 4.778966 8.223174 2.626115 8 7 0 4.642675 7.223009 3.540073 9 7 0 1.786873 7.728806 8.793361 10 7 0 0.043593 9.114056 16.068954 11 6 0 4.944590 7.538475 1.504287 12 6 0 4.714664 6.023881 2.918826 13 6 0 4.293816 7.526966 4.905057 14 6 0 2.777955 7.336708 5.163047 15 6 0 1.981108 8.100564 4.056621 16 6 0 1.298784 7.382795 3.072714 17 6 0 0.701693 8.066305 2.021551 18 6 0 0.722304 9.462104 1.946797 19 6 0 1.427304 10.131337 2.916111 20 6 0 2.060460 9.488295 3.941510 21 6 0 2.390118 7.853456 6.489742 22 6 0 2.107939 7.132646 7.634857 23 6 0 1.826140 5.505175 9.429621 24 6 0 1.639197 6.841623 9.794583 25 6 0 1.298458 7.308487 11.141604 26 6 0 1.175298 6.418681 12.218750 27 6 0 0.852893 6.877408 13.484651 28 6 0 0.646280 8.248731 13.699278 29 6 0 0.768431 9.147185 12.627904 30 6 0 1.091022 8.677783 11.366312 31 6 0 0.315070 8.725041 15.001060 32 1 0 5.100039 8.042272 0.560459 33 1 0 4.616571 5.089431 3.452182 34 1 0 1.276760 6.299824 3.072223 35 1 0 0.151033 9.959903 1.165966 36 1 0 2.330022 8.930685 6.602738 37 1 0 1.746358 4.627274 10.056179 38 1 0 1.335550 5.354828 12.072947 39 1 0 0.759903 6.184260 14.313741 40 1 0 0.608834 10.206967 12.795978 41 1 0 1.188180 9.363828 10.531921 42 1 0 4.583071 8.558535 5.099226 43 1 0 4.836446 6.859944 5.580928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.320125 0.000000 3 F 5.690608 5.454300 0.000000 4 O 2.811492 4.924570 4.250286 0.000000 5 H 2.808004 4.572702 4.576432 0.966528 0.000000 6 N 6.780005 5.044597 5.518580 4.161884 4.780113 7 N 6.438834 5.055756 3.518325 3.998598 4.682706 8 N 5.238281 5.216678 3.685095 2.867293 3.680471 9 N 2.617968 7.911919 4.776980 4.218634 4.215076 10 N 9.354383 15.086165 11.634342 11.737679 11.608996 11 C 7.190366 4.923924 4.730525 4.560221 5.180451 12 C 5.513642 5.194551 4.933137 3.024108 3.769732 13 C 4.168119 5.718356 3.016448 2.344696 3.199615 14 C 3.336749 4.910875 2.854928 1.419403 1.949603 15 C 4.636571 3.624820 2.371316 2.459453 2.568475 16 C 5.209552 2.351833 3.638120 2.770536 2.588297 17 C 6.544673 1.345853 4.109104 4.157638 3.927238 18 C 7.291611 2.371630 3.646197 5.056271 4.921076 19 C 6.866449 3.598994 2.378420 4.849890 4.870754 20 C 5.647803 4.094370 1.364738 3.760276 3.912985 21 C 2.823120 5.913392 2.888587 2.401030 2.639183 22 C 1.790951 6.871666 4.202533 2.880208 2.948657 23 C 1.697342 8.732408 6.632983 4.456726 4.375153 24 C 2.567666 8.869908 6.100844 4.913197 4.848729 25 C 3.992549 10.134836 7.103952 6.366727 6.276332 26 C 4.677918 11.230705 8.456548 7.312984 7.195969 27 C 6.056065 12.435405 9.475227 8.653018 8.526251 28 C 6.770516 12.659878 9.341074 9.151964 9.035974 29 C 6.321296 11.702916 8.137690 8.420059 8.327277 30 C 5.015706 10.418283 6.933611 7.037737 6.960788 31 C 8.189610 13.985412 10.583623 10.572217 10.448480 32 H 8.232706 5.130955 5.274273 5.569878 6.127650 33 H 4.962736 5.629114 5.554448 2.728726 3.463921 34 H 4.894453 2.568587 4.529675 2.402544 2.094388 35 H 8.321956 2.603497 4.549024 6.102550 5.915025 36 H 3.771598 6.176357 2.226729 3.379452 3.587482 37 H 2.429729 9.531691 7.699952 5.233105 5.119033 38 H 4.377761 11.243970 8.830917 7.147856 7.024301 39 H 6.741090 13.300172 10.499988 9.436045 9.297028 40 H 7.160354 12.065297 8.277317 9.055643 8.972380 41 H 4.970100 9.724809 5.995660 6.607027 6.558026 42 H 4.810271 6.178425 2.387257 3.301465 4.066511 43 H 3.747112 6.591745 3.937305 2.494909 3.429163 6 7 8 9 10 6 N 0.000000 7 N 2.276969 0.000000 8 N 2.197110 1.361698 0.000000 9 N 7.974110 6.872550 6.000706 0.000000 10 N 15.524028 14.280312 13.479631 7.608692 0.000000 11 C 1.360865 1.324667 2.082090 7.945943 15.447710 12 C 1.320050 2.219618 1.352419 6.781511 14.293143 13 C 3.599816 2.431800 1.441275 4.630811 12.050553 14 C 4.293204 3.350505 2.474702 3.783539 11.383080 15 C 4.267944 3.144739 2.849712 4.755275 12.209720 16 C 4.078274 3.607957 3.380172 5.751848 13.170991 17 C 4.634334 4.124834 4.306785 6.866507 14.101787 18 C 5.334330 4.295687 4.787628 7.142343 14.142740 19 C 5.425718 3.867664 4.380218 6.359521 13.264493 20 C 4.945334 3.274304 3.458396 5.168279 12.299703 21 C 5.731564 4.557510 3.764575 2.384555 9.942665 22 C 6.702456 5.780235 4.816669 1.341873 8.906262 23 C 8.422620 7.899012 6.750600 2.313203 7.764163 24 C 8.828120 7.946934 6.948758 1.345864 6.861314 25 C 10.244240 9.244681 8.305081 2.435049 5.395696 26 C 11.238491 10.404867 9.380250 3.718030 4.834239 27 C 12.556786 11.624669 10.647841 4.858539 3.512291 28 C 12.973702 11.819251 10.965069 5.063526 2.593719 29 C 12.127706 10.815450 10.064834 4.213400 3.516719 30 C 10.759805 9.497296 8.716686 2.829283 4.837591 31 C 14.373008 13.165010 12.342548 6.457106 1.168516 32 H 2.149683 2.098273 3.123855 8.880090 16.347164 33 H 2.151347 3.244857 2.135547 6.595581 14.010448 34 H 3.919859 4.020415 3.521440 5.918921 13.354984 35 H 6.098593 5.154224 5.770773 8.113625 14.927359 36 H 6.247360 4.723497 4.200528 2.557020 9.740155 37 H 9.141934 8.793921 7.588552 3.349008 7.693119 38 H 11.076664 10.455962 9.340081 4.073714 5.636401 39 H 13.353263 12.526397 11.498993 5.823649 3.489639 40 H 12.631855 11.169223 10.528421 4.852834 3.496615 41 H 10.167181 8.757660 8.087186 2.460553 5.659610 42 H 4.222543 2.503421 2.053811 4.706783 11.884881 43 H 4.014992 3.254630 2.081935 4.513817 11.749516 11 12 13 14 15 11 C 0.000000 12 C 2.085133 0.000000 13 C 3.462496 2.526161 0.000000 14 C 4.256940 3.242049 1.549384 0.000000 15 C 3.951275 3.616561 2.529323 1.562888 0.000000 16 C 3.971914 3.679480 3.514041 2.561164 1.396005 17 C 4.306779 4.591355 4.637762 3.835645 2.404077 18 C 4.660887 5.357720 5.025113 4.368898 2.808867 19 C 4.592111 5.260983 4.353797 3.831831 2.394056 20 C 4.249713 4.482505 3.124598 2.576097 1.394756 21 C 5.610642 4.637057 2.498377 1.475658 2.479603 22 C 6.767213 5.501392 3.519283 2.569126 3.709006 23 C 8.756139 7.141644 5.536131 4.739634 5.969020 24 C 8.952108 7.576492 5.605726 4.795103 5.884391 25 C 10.306554 8.996374 6.922024 6.158965 7.161731 26 C 11.413204 9.958493 8.027675 7.293438 8.372480 27 C 12.677070 11.281774 9.266677 8.553708 9.573752 28 C 12.949817 11.735410 9.547973 8.845512 9.735737 29 C 11.990125 10.935902 8.642673 7.939780 8.719684 30 C 10.649298 9.567340 7.302745 6.566942 7.386272 31 C 14.317935 13.138990 10.917649 10.236199 11.088120 32 H 1.081104 3.127988 4.448715 5.203240 4.685539 33 H 3.146380 1.080411 2.855975 3.370137 4.046966 34 H 4.176800 3.452371 3.737350 2.774935 2.169749 35 H 5.381074 6.276266 6.087909 5.455137 3.893867 36 H 5.896475 5.263766 2.951107 2.194109 2.700658 37 H 9.583248 7.855136 6.436755 5.687528 6.936393 38 H 11.379369 9.780796 8.052835 7.331787 8.498076 39 H 13.543545 12.062750 10.139760 9.441180 10.505812 40 H 12.386361 11.485390 9.111977 8.438312 9.093758 41 H 9.946895 9.030535 6.684358 5.954949 6.644854 42 H 3.754305 3.346032 1.088808 2.180682 2.840241 43 H 4.134139 2.792959 1.093694 2.153906 3.466353 16 17 18 19 20 16 C 0.000000 17 C 1.388757 0.000000 18 C 2.433833 1.397951 0.000000 19 C 2.755998 2.364552 1.372759 0.000000 20 C 2.401684 2.748553 2.402129 1.365955 0.000000 21 C 3.617818 4.781298 5.099774 4.345871 3.045466 22 C 4.640092 5.861608 6.300824 5.632227 4.380885 23 C 6.649348 7.918540 8.536299 7.999142 6.785243 24 C 6.752205 7.924569 8.324384 7.627615 6.437454 25 C 8.069232 9.170920 9.461210 8.697345 7.561320 26 C 9.197540 10.340301 10.722903 10.019302 8.872359 27 C 10.433727 11.525580 11.824541 11.073032 9.967271 28 C 10.681736 11.679283 11.815196 10.974102 9.937327 29 C 9.731186 10.661494 10.685847 9.783741 8.788580 30 C 8.396661 9.372834 9.459300 8.580897 7.531562 31 C 12.043868 13.001963 13.081394 12.217230 11.222415 32 H 4.603898 4.634740 4.806498 4.837590 4.770904 33 H 4.051078 5.121988 6.045806 5.989960 5.111081 34 H 1.083195 2.134261 3.402061 3.837646 3.396497 35 H 3.405070 2.149643 1.088049 2.172847 3.401759 36 H 3.990048 4.938206 4.954285 3.980915 2.732348 37 H 7.520771 8.801903 9.496649 9.020924 7.817760 38 H 9.225952 10.429977 10.944619 10.328170 9.150481 39 H 11.317578 12.435570 12.794021 12.080183 10.963178 40 H 10.148588 10.985414 10.875313 9.914000 9.001407 41 H 7.718581 8.622449 8.598317 7.658121 6.649052 42 H 4.034310 4.977897 5.065547 4.147115 2.927170 43 H 4.368016 5.587544 6.074891 5.424529 4.159569 21 22 23 24 25 21 C 0.000000 22 C 1.382201 0.000000 23 C 3.804653 2.439109 0.000000 24 C 3.536901 2.229088 1.397941 0.000000 25 C 4.809213 3.603256 2.541903 1.465787 0.000000 26 C 6.029586 4.731981 3.006215 2.504130 1.402558 27 C 7.228034 5.988353 4.390159 3.773082 2.423680 28 C 7.427963 6.337137 5.210484 4.267608 2.801980 29 C 6.479246 5.548258 4.961048 3.755203 2.422978 30 C 5.113521 4.164772 3.789012 2.478369 1.403030 31 C 8.803864 7.746680 6.609977 5.692800 4.227183 32 H 6.521941 7.734803 9.788632 9.934185 11.267257 33 H 4.671584 5.287979 6.609775 7.222256 8.663792 34 H 3.915708 4.711908 6.430381 6.753891 8.132206 35 H 6.147618 7.325941 9.536172 9.294694 10.385564 36 H 1.084805 2.085074 4.469820 3.876764 4.929194 37 H 4.852025 3.502917 1.081503 2.232321 2.927058 38 H 6.207047 4.842919 2.692666 2.737462 2.164615 39 H 8.164483 6.879254 5.045061 4.650599 3.408281 40 H 6.962802 6.191603 5.909403 4.625533 3.407890 41 H 4.479408 3.770559 4.063405 2.666196 2.146695 42 H 2.690672 3.819537 5.972939 5.801773 6.990110 43 H 2.792405 3.426038 5.070481 5.289388 6.606032 26 27 28 29 30 26 C 0.000000 27 C 1.384514 0.000000 28 C 2.412655 1.403311 0.000000 29 C 2.788849 2.427558 1.403561 0.000000 30 C 2.416050 2.790236 2.413424 1.384203 0.000000 31 C 3.714907 2.450000 1.425204 2.452674 3.716952 32 H 12.407877 13.653933 13.874695 12.868834 11.543073 33 H 9.511151 10.863358 11.434482 10.745576 9.377591 34 H 9.147862 10.437045 10.822664 9.983832 8.630243 35 H 11.651326 12.717876 12.659277 11.507289 10.323490 36 H 6.259645 7.332025 7.325363 6.228006 4.928561 37 H 2.865653 4.197118 5.253313 5.291475 4.307266 38 H 1.085690 2.131693 3.390387 3.874477 3.406047 39 H 2.148602 1.084662 2.156969 3.408965 3.874873 40 H 3.873652 3.408783 2.156859 1.084831 2.148221 41 H 3.394031 3.874702 3.401360 2.148549 1.084576 42 H 8.177990 9.330368 9.463361 8.460436 7.175305 43 H 7.593379 8.850866 9.240878 8.452223 7.127650 31 32 33 34 35 31 C 0.000000 32 H 15.228035 0.000000 33 H 12.849013 4.161138 0.000000 34 H 12.210802 4.895155 3.572641 0.000000 35 H 13.891062 5.341967 6.992089 4.277528 0.000000 36 H 8.639105 6.706072 5.468961 4.527176 5.946912 37 H 6.579676 10.633818 7.215572 7.196776 10.488940 38 H 4.579690 12.406897 9.227844 9.050387 11.898404 39 H 2.669430 14.541037 11.577824 11.253987 13.692705 40 H 2.672973 13.212296 11.382340 10.500634 11.641641 41 H 4.598214 10.792554 8.952488 8.064928 9.442039 42 H 10.783778 4.597193 3.840385 4.488007 6.089115 43 H 10.614156 5.164542 2.777520 4.390752 7.145259 36 37 38 39 40 36 H 0.000000 37 H 5.548537 0.000000 38 H 6.610515 2.182991 0.000000 39 H 8.334728 4.639411 2.457740 0.000000 40 H 6.553443 6.319291 4.959248 4.302162 0.000000 41 H 4.114596 4.792999 4.297506 4.959358 2.484447 42 H 2.734095 6.933480 8.333241 10.254808 8.817703 43 H 3.407964 5.878888 7.527811 9.661096 9.007342 41 42 43 41 H 0.000000 42 H 6.456622 0.000000 43 H 6.640151 1.783661 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3460429 0.0570037 0.0542715 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2810.0497733351 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-28350.chk" B after Tr= -0.000065 0.000034 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36813027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3037. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2138 1839. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3037. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2553 370. Error on total polarization charges = 0.00474 SCF Done: E(RM06L) = -1754.60264451 A.U. after 6 cycles NFock= 6 Conv=0.73D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001472 0.000000431 0.000000773 2 9 0.000001526 -0.000003889 -0.000000595 3 9 -0.000001435 -0.000000435 -0.000001025 4 8 0.000001878 -0.000000445 0.000000726 5 1 0.000001610 -0.000001108 0.000000551 6 7 0.000002707 -0.000000042 0.000001317 7 7 0.000000298 0.000000266 0.000000425 8 7 0.000001527 0.000000632 0.000000585 9 7 -0.000000556 0.000000513 -0.000000077 10 7 -0.000003372 0.000002030 -0.000001169 11 6 0.000001351 -0.000000182 0.000000856 12 6 0.000001623 0.000000223 0.000001277 13 6 0.000000771 0.000000817 0.000000650 14 6 0.000000289 -0.000000180 0.000000014 15 6 0.000000419 -0.000001249 -0.000000360 16 6 0.000001128 -0.000002234 -0.000000154 17 6 0.000001070 -0.000002685 -0.000000246 18 6 -0.000000047 -0.000002990 -0.000001066 19 6 -0.000000945 -0.000002250 -0.000001263 20 6 -0.000000426 -0.000001106 -0.000000555 21 6 -0.000000024 0.000000116 0.000000248 22 6 0.000000169 0.000000169 -0.000000034 23 6 0.000000786 0.000000558 0.000000753 24 6 -0.000000134 0.000000898 0.000000095 25 6 -0.000000876 0.000001082 -0.000000129 26 6 -0.000000564 0.000001363 0.000000380 27 6 -0.000001133 0.000001541 -0.000000145 28 6 -0.000002151 0.000001594 -0.000000702 29 6 -0.000002563 0.000001168 -0.000000970 30 6 -0.000001937 0.000001046 -0.000000680 31 6 -0.000003001 0.000001823 -0.000000818 32 1 0.000001303 -0.000000384 0.000000614 33 1 0.000002683 0.000000419 0.000001541 34 1 0.000001930 -0.000002086 0.000000249 35 1 -0.000000186 -0.000003670 -0.000001424 36 1 -0.000000939 -0.000000100 -0.000000472 37 1 0.000001315 0.000000871 0.000001130 38 1 0.000000311 0.000001367 0.000000627 39 1 -0.000000872 0.000001851 0.000000204 40 1 -0.000003381 0.000001169 -0.000001419 41 1 -0.000002199 0.000000680 -0.000000917 42 1 -0.000000262 0.000001048 0.000000262 43 1 0.000000834 0.000001362 0.000000944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003889 RMS 0.000001321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000065 Search for a local minimum. Step number 22 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 22 DE= -3.18D-12 DEPred=-1.88D-11 R= 1.70D-01 Trust test= 1.70D-01 RLast= 1.41D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 0 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00123 0.00370 0.00617 0.00912 0.01142 Eigenvalues --- 0.01204 0.01541 0.01548 0.01641 0.01797 Eigenvalues --- 0.01823 0.01830 0.01993 0.02041 0.02046 Eigenvalues --- 0.02103 0.02119 0.02127 0.02130 0.02169 Eigenvalues --- 0.02173 0.02194 0.02205 0.02212 0.02216 Eigenvalues --- 0.02268 0.02301 0.02325 0.02445 0.02457 Eigenvalues --- 0.02480 0.03169 0.03682 0.04577 0.05142 Eigenvalues --- 0.05531 0.06340 0.06523 0.06999 0.07419 Eigenvalues --- 0.08251 0.08470 0.09325 0.12809 0.14812 Eigenvalues --- 0.15466 0.15714 0.15938 0.15987 0.16000 Eigenvalues --- 0.16005 0.16006 0.16013 0.16047 0.16086 Eigenvalues --- 0.16660 0.17483 0.20561 0.21428 0.22071 Eigenvalues --- 0.22559 0.22920 0.23355 0.23584 0.23714 Eigenvalues --- 0.23910 0.24449 0.24763 0.24815 0.24955 Eigenvalues --- 0.24992 0.25042 0.25226 0.26079 0.26180 Eigenvalues --- 0.26354 0.29009 0.32472 0.33711 0.34127 Eigenvalues --- 0.34231 0.34674 0.34854 0.35038 0.35094 Eigenvalues --- 0.35144 0.35212 0.35317 0.35460 0.35595 Eigenvalues --- 0.35802 0.36181 0.36291 0.37753 0.39209 Eigenvalues --- 0.40216 0.41400 0.41620 0.41707 0.42300 Eigenvalues --- 0.43657 0.43966 0.44571 0.45046 0.45258 Eigenvalues --- 0.46040 0.46405 0.46674 0.47019 0.49252 Eigenvalues --- 0.49873 0.50913 0.51210 0.51415 0.52763 Eigenvalues --- 0.53238 0.54241 0.54401 0.55012 0.56212 Eigenvalues --- 0.59038 0.66314 1.22536 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-4.64340051D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.22688457D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38441 -0.00000 0.00000 0.00000 0.00000 3.38441 R2 3.20751 0.00000 0.00000 0.00000 0.00000 3.20751 R3 2.54329 0.00000 0.00000 0.00000 0.00000 2.54329 R4 2.57898 -0.00000 0.00000 -0.00000 -0.00000 2.57898 R5 1.82647 0.00000 0.00000 0.00000 0.00000 1.82647 R6 2.68228 0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57166 -0.00000 0.00000 -0.00000 -0.00000 2.57166 R8 2.49453 -0.00000 0.00000 -0.00000 -0.00000 2.49453 R9 2.57324 -0.00000 0.00000 -0.00000 -0.00000 2.57324 R10 2.50326 -0.00000 0.00000 -0.00000 -0.00000 2.50326 R11 2.55570 0.00000 0.00000 0.00000 0.00000 2.55570 R12 2.72362 -0.00000 0.00000 -0.00000 -0.00000 2.72362 R13 2.53577 0.00000 0.00000 0.00000 0.00000 2.53577 R14 2.54331 -0.00000 0.00000 0.00000 0.00000 2.54331 R15 2.20818 -0.00000 0.00000 -0.00000 -0.00000 2.20818 R16 2.04299 -0.00000 0.00000 -0.00000 -0.00000 2.04299 R17 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R18 2.92791 0.00000 0.00000 0.00000 0.00000 2.92791 R19 2.05755 0.00000 0.00000 -0.00000 -0.00000 2.05755 R20 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95343 R22 2.78859 0.00000 0.00000 0.00000 0.00000 2.78859 R23 2.63807 -0.00000 0.00000 0.00000 0.00000 2.63807 R24 2.63571 -0.00000 0.00000 -0.00000 -0.00000 2.63571 R25 2.62437 -0.00000 0.00000 -0.00000 -0.00000 2.62437 R26 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R27 2.64174 -0.00000 0.00000 -0.00000 -0.00000 2.64174 R28 2.59414 -0.00000 0.00000 -0.00000 -0.00000 2.59414 R29 2.05612 -0.00000 0.00000 -0.00000 -0.00000 2.05611 R30 2.58128 -0.00000 0.00000 -0.00000 -0.00000 2.58128 R31 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R32 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R33 2.64173 0.00000 0.00000 0.00000 0.00000 2.64173 R34 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R35 2.76994 0.00000 0.00000 0.00000 0.00000 2.76994 R36 2.65045 0.00000 0.00000 0.00000 0.00000 2.65045 R37 2.65134 0.00000 0.00000 0.00000 0.00000 2.65134 R38 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R39 2.05166 0.00000 0.00000 0.00000 0.00000 2.05166 R40 2.65187 0.00000 0.00000 0.00000 0.00000 2.65187 R41 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R42 2.65235 -0.00000 0.00000 0.00000 0.00000 2.65235 R43 2.69325 0.00000 0.00000 0.00000 0.00000 2.69325 R44 2.61576 -0.00000 0.00000 -0.00000 -0.00000 2.61576 R45 2.05003 0.00000 0.00000 -0.00000 -0.00000 2.05003 R46 2.04955 -0.00000 0.00000 -0.00000 -0.00000 2.04955 A1 1.54789 0.00000 0.00000 0.00000 0.00000 1.54789 A2 1.88656 -0.00000 0.00000 -0.00000 -0.00000 1.88656 A3 1.78203 -0.00000 0.00000 0.00000 0.00000 1.78203 A4 1.77346 -0.00000 0.00000 -0.00000 -0.00000 1.77346 A5 1.91516 0.00000 0.00000 0.00000 0.00000 1.91516 A6 2.10016 0.00000 0.00000 0.00000 0.00000 2.10016 A7 2.25870 -0.00000 0.00000 -0.00000 -0.00000 2.25870 A8 1.95590 0.00000 0.00000 0.00000 0.00000 1.95590 A9 2.02378 0.00000 0.00000 0.00000 0.00000 2.02378 A10 2.14587 -0.00000 0.00000 -0.00000 -0.00000 2.14587 A11 2.11350 -0.00000 0.00000 0.00000 0.00000 2.11350 A12 1.93017 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A13 2.21739 -0.00000 0.00000 -0.00000 -0.00000 2.21739 A14 2.13562 0.00000 0.00000 0.00000 0.00000 2.13562 A15 1.94831 -0.00000 0.00000 -0.00000 -0.00000 1.94831 A16 1.88010 0.00000 0.00000 0.00000 0.00000 1.88010 A17 1.91405 0.00000 0.00000 0.00000 0.00000 1.91405 A18 1.92470 0.00000 0.00000 -0.00000 -0.00000 1.92470 A19 1.88349 0.00000 0.00000 0.00000 0.00000 1.88349 A20 1.91326 -0.00000 0.00000 0.00000 0.00000 1.91326 A21 1.81942 0.00000 0.00000 -0.00000 -0.00000 1.81942 A22 1.93770 -0.00000 0.00000 0.00000 0.00000 1.93770 A23 1.95565 -0.00000 0.00000 0.00000 0.00000 1.95565 A24 1.89751 -0.00000 0.00000 -0.00000 -0.00000 1.89751 A25 1.94318 -0.00000 0.00000 -0.00000 -0.00000 1.94318 A26 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A27 2.09078 -0.00000 0.00000 0.00000 0.00000 2.09078 A28 2.11263 -0.00000 0.00000 -0.00000 -0.00000 2.11263 A29 2.07283 0.00000 0.00000 0.00000 0.00000 2.07283 A30 2.08353 -0.00000 0.00000 -0.00000 -0.00000 2.08353 A31 2.12270 0.00000 0.00000 0.00000 0.00000 2.12270 A32 2.07486 0.00000 0.00000 0.00000 0.00000 2.07486 A33 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A34 2.08754 -0.00000 0.00000 -0.00000 -0.00000 2.08754 A35 2.12416 0.00000 0.00000 0.00000 0.00000 2.12416 A36 2.04494 -0.00000 0.00000 -0.00000 -0.00000 2.04493 A37 2.07996 0.00000 0.00000 0.00000 0.00000 2.07996 A38 2.15716 -0.00000 0.00000 0.00000 0.00000 2.15716 A39 2.13958 0.00000 0.00000 0.00000 0.00000 2.13958 A40 2.06785 0.00000 0.00000 0.00000 0.00000 2.06785 A41 2.11445 0.00000 0.00000 0.00000 0.00000 2.11445 A42 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A43 2.23430 -0.00000 0.00000 -0.00000 -0.00000 2.23430 A44 2.04423 0.00000 0.00000 0.00000 0.00000 2.04423 A45 2.00451 -0.00000 0.00000 -0.00000 -0.00000 2.00451 A46 1.96491 0.00000 0.00000 -0.00000 -0.00000 1.96491 A47 2.18470 0.00000 0.00000 0.00000 0.00000 2.18470 A48 2.13225 -0.00000 0.00000 -0.00000 -0.00000 2.13225 A49 1.95022 -0.00000 0.00000 -0.00000 -0.00000 1.95022 A50 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A51 2.23308 -0.00000 0.00000 -0.00000 -0.00000 2.23308 A52 2.00568 0.00000 0.00000 0.00000 0.00000 2.00568 A53 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09347 A54 2.18401 -0.00000 0.00000 0.00000 0.00000 2.18401 A55 2.12246 -0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08564 0.00000 0.00000 -0.00000 -0.00000 2.08564 A57 2.07508 -0.00000 0.00000 -0.00000 -0.00000 2.07508 A58 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A59 2.10082 -0.00000 0.00000 -0.00000 -0.00000 2.10082 A60 2.07353 0.00000 0.00000 0.00000 0.00000 2.07353 A61 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A62 2.10264 0.00000 0.00000 0.00000 0.00000 2.10264 A63 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A64 2.08975 0.00000 0.00000 -0.00000 -0.00000 2.08975 A65 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A66 2.09846 -0.00000 0.00000 -0.00000 -0.00000 2.09846 A67 2.09315 0.00000 0.00000 0.00000 0.00000 2.09315 A68 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A69 2.10224 -0.00000 0.00000 -0.00000 -0.00000 2.10224 A70 2.10760 -0.00000 0.00000 -0.00000 -0.00000 2.10760 A71 2.07245 0.00000 0.00000 -0.00000 -0.00000 2.07245 A72 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A73 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 A74 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D2 3.07363 0.00000 0.00000 0.00000 0.00000 3.07364 D3 0.00450 -0.00000 0.00000 -0.00000 -0.00000 0.00449 D4 3.13703 -0.00000 0.00000 -0.00000 -0.00000 3.13703 D5 -2.98305 0.00000 0.00000 -0.00000 -0.00000 -2.98305 D6 -0.94293 -0.00000 0.00000 -0.00000 -0.00000 -0.94293 D7 1.19667 0.00000 0.00000 0.00000 0.00000 1.19667 D8 0.00418 0.00000 0.00000 0.00000 0.00000 0.00418 D9 3.13596 0.00000 0.00000 0.00000 0.00000 3.13596 D10 -0.01361 -0.00000 0.00000 -0.00001 -0.00001 -0.01362 D11 3.13111 0.00000 0.00000 0.00000 0.00000 3.13111 D12 -0.01478 -0.00000 0.00000 -0.00001 -0.00001 -0.01478 D13 -3.02453 -0.00000 0.00000 -0.00000 -0.00000 -3.02454 D14 0.00658 0.00000 0.00000 0.00000 0.00000 0.00659 D15 -3.12539 0.00000 0.00000 0.00000 0.00000 -3.12539 D16 0.01892 0.00000 0.00000 0.00001 0.00001 0.01893 D17 -3.12563 0.00000 0.00000 0.00000 0.00000 -3.12563 D18 3.01312 0.00000 0.00000 0.00000 0.00000 3.01312 D19 -0.13143 -0.00000 0.00000 -0.00000 -0.00000 -0.13143 D20 1.71303 -0.00000 0.00000 -0.00000 -0.00000 1.71302 D21 -0.40240 -0.00000 0.00000 -0.00000 -0.00000 -0.40240 D22 -2.48367 -0.00000 0.00000 -0.00000 -0.00000 -2.48367 D23 -1.26771 0.00000 0.00000 -0.00000 -0.00000 -1.26771 D24 2.90004 0.00000 0.00000 0.00000 0.00000 2.90004 D25 0.81878 -0.00000 0.00000 -0.00000 -0.00000 0.81878 D26 0.01880 -0.00000 0.00000 -0.00000 -0.00000 0.01880 D27 -3.07011 -0.00000 0.00000 -0.00000 -0.00000 -3.07012 D28 -0.01571 -0.00000 0.00000 0.00000 0.00000 -0.01571 D29 3.13271 0.00000 0.00000 0.00000 0.00000 3.13271 D30 1.18977 -0.00000 0.00000 -0.00000 -0.00000 1.18976 D31 -0.87805 0.00000 0.00000 -0.00000 -0.00000 -0.87805 D32 -2.98162 -0.00000 0.00000 -0.00000 -0.00000 -2.98162 D33 -3.00411 -0.00000 0.00000 -0.00000 -0.00000 -3.00411 D34 1.21126 0.00000 0.00000 -0.00000 -0.00000 1.21126 D35 -0.89231 -0.00000 0.00000 -0.00000 -0.00000 -0.89231 D36 -0.91469 0.00000 0.00000 -0.00000 -0.00000 -0.91469 D37 -2.98251 0.00000 0.00000 -0.00000 -0.00000 -2.98251 D38 1.19711 -0.00000 0.00000 -0.00000 -0.00000 1.19710 D39 -0.09322 0.00000 0.00000 0.00000 0.00000 -0.09322 D40 -3.10680 0.00000 0.00000 0.00000 0.00000 -3.10680 D41 1.89845 0.00000 0.00000 -0.00000 -0.00000 1.89845 D42 -1.11513 0.00000 0.00000 -0.00000 -0.00000 -1.11513 D43 -2.25987 -0.00000 0.00000 -0.00000 -0.00000 -2.25987 D44 1.00973 -0.00000 0.00000 -0.00000 -0.00000 1.00973 D45 0.21471 -0.00000 0.00000 0.00000 0.00000 0.21471 D46 -2.94633 -0.00000 0.00000 0.00000 0.00000 -2.94633 D47 -1.81529 0.00000 0.00000 0.00000 0.00000 -1.81529 D48 1.30685 -0.00000 0.00000 0.00000 0.00000 1.30685 D49 2.37080 0.00000 0.00000 0.00000 0.00000 2.37080 D50 -0.79024 0.00000 0.00000 0.00000 0.00000 -0.79024 D51 -3.03402 0.00000 0.00000 -0.00000 -0.00000 -3.03402 D52 0.03723 -0.00000 0.00000 -0.00000 -0.00000 0.03723 D53 -0.01752 -0.00000 0.00000 -0.00000 -0.00000 -0.01752 D54 3.05372 -0.00000 0.00000 -0.00000 -0.00000 3.05372 D55 -0.00912 0.00000 0.00000 0.00000 0.00000 -0.00912 D56 3.06704 -0.00000 0.00000 -0.00000 -0.00000 3.06704 D57 -3.02399 0.00000 0.00000 0.00000 0.00000 -3.02399 D58 0.05217 0.00000 0.00000 -0.00000 -0.00000 0.05217 D59 -3.13560 0.00000 0.00000 0.00000 0.00000 -3.13560 D60 -0.04222 0.00000 0.00000 0.00000 0.00000 -0.04221 D61 0.07440 0.00000 0.00000 0.00000 0.00000 0.07440 D62 -3.11540 0.00000 0.00000 0.00000 0.00000 -3.11540 D63 -3.12454 -0.00000 0.00000 -0.00000 -0.00000 -3.12454 D64 0.06644 -0.00000 0.00000 -0.00000 -0.00000 0.06644 D65 0.06573 -0.00000 0.00000 -0.00000 -0.00000 0.06573 D66 -3.02648 -0.00000 0.00000 -0.00000 -0.00000 -3.02648 D67 -0.03046 0.00000 0.00000 0.00000 0.00000 -0.03046 D68 3.05937 0.00000 0.00000 0.00000 0.00000 3.05937 D69 3.04635 -0.00000 0.00000 -0.00000 -0.00000 3.04635 D70 -0.02804 -0.00000 0.00000 0.00000 0.00000 -0.02804 D71 0.03905 -0.00000 0.00000 -0.00000 -0.00000 0.03904 D72 3.12112 -0.00000 0.00000 -0.00000 -0.00000 3.12112 D73 -3.08347 -0.00000 0.00000 -0.00000 -0.00000 -3.08347 D74 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D75 0.00522 0.00000 0.00000 0.00000 0.00000 0.00522 D76 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D77 -3.12646 0.00000 0.00000 -0.00000 -0.00000 -3.12646 D78 0.00790 -0.00000 0.00000 -0.00000 -0.00000 0.00790 D79 -3.10800 -0.00000 0.00000 -0.00001 -0.00001 -3.10801 D80 0.03195 -0.00000 0.00000 -0.00000 -0.00000 0.03194 D81 0.04116 -0.00000 0.00000 -0.00000 -0.00000 0.04115 D82 -3.10208 0.00000 0.00000 -0.00000 -0.00000 -3.10208 D83 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D84 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00372 D85 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 D86 -3.13624 0.00000 0.00000 -0.00000 -0.00000 -3.13624 D87 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D88 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D89 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D90 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14073 -0.00000 0.00000 -0.00000 -0.00000 -3.14073 D93 3.13714 -0.00000 0.00000 0.00000 0.00000 3.13714 D94 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D95 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 D96 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D97 3.13975 -0.00000 0.00000 0.00000 0.00000 3.13975 D98 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D99 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D102 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D103 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D105 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D106 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.851520D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.206917 5.350561 7.782784 2 9 0 0.041795 7.359956 1.085105 3 9 0 2.843916 10.170931 4.826217 4 8 0 2.578988 5.935249 5.058046 5 1 0 1.627490 5.765685 5.066749 6 7 0 4.917502 6.183173 1.624221 7 7 0 4.778959 8.223173 2.626116 8 7 0 4.642673 7.223011 3.540075 9 7 0 1.786871 7.728806 8.793361 10 7 0 0.043596 9.114055 16.068955 11 6 0 4.944590 7.538472 1.504289 12 6 0 4.714664 6.023881 2.918831 13 6 0 4.293812 7.526969 4.905059 14 6 0 2.777951 7.336710 5.163046 15 6 0 1.981106 8.100564 4.056618 16 6 0 1.298784 7.382795 3.072710 17 6 0 0.701695 8.066305 2.021546 18 6 0 0.722306 9.462104 1.946792 19 6 0 1.427303 10.131337 2.916107 20 6 0 2.060457 9.488296 3.941508 21 6 0 2.390112 7.853457 6.489741 22 6 0 2.107938 7.132646 7.634857 23 6 0 1.826143 5.505175 9.429622 24 6 0 1.639199 6.841623 9.794584 25 6 0 1.298459 7.308487 11.141605 26 6 0 1.175296 6.418680 12.218751 27 6 0 0.852891 6.877406 13.484651 28 6 0 0.646282 8.248730 13.699280 29 6 0 0.768437 9.147184 12.627906 30 6 0 1.091027 8.677783 11.366313 31 6 0 0.315072 8.725040 15.001061 32 1 0 5.100040 8.042267 0.560461 33 1 0 4.616572 5.089432 3.452189 34 1 0 1.276761 6.299824 3.072219 35 1 0 0.151038 9.959902 1.165959 36 1 0 2.330013 8.930685 6.602737 37 1 0 1.746363 4.627273 10.056180 38 1 0 1.335545 5.354827 12.072946 39 1 0 0.759898 6.184258 14.313740 40 1 0 0.608842 10.206967 12.795981 41 1 0 1.188188 9.363828 10.531924 42 1 0 4.583065 8.558539 5.099226 43 1 0 4.836442 6.859949 5.580931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.320131 0.000000 3 F 5.690608 5.454299 0.000000 4 O 2.811493 4.924571 4.250286 0.000000 5 H 2.808008 4.572703 4.576432 0.966528 0.000000 6 N 6.780000 5.044599 5.518582 4.161882 4.780112 7 N 6.438830 5.055748 3.518324 3.998594 4.682702 8 N 5.238277 5.216676 3.685094 2.867291 3.680469 9 N 2.617968 7.911925 4.776981 4.218634 4.215078 10 N 9.354383 15.086173 11.634342 11.737680 11.608998 11 C 7.190362 4.923919 4.730526 4.560217 5.180448 12 C 5.513636 5.194550 4.933137 3.024104 3.769729 13 C 4.168115 5.718355 3.016446 2.344696 3.199615 14 C 3.336749 4.910875 2.854928 1.419403 1.949603 15 C 4.636574 3.624820 2.371316 2.459453 2.568476 16 C 5.209556 2.351833 3.638120 2.770536 2.588298 17 C 6.544678 1.345853 4.109104 4.157639 3.927239 18 C 7.291615 2.371630 3.646197 5.056271 4.921077 19 C 6.866452 3.598994 2.378419 4.849890 4.870755 20 C 5.647805 4.094370 1.364738 3.760276 3.912986 21 C 2.823120 5.913394 2.888587 2.401030 2.639183 22 C 1.790951 6.871671 4.202534 2.880208 2.948659 23 C 1.697342 8.732415 6.632984 4.456727 4.375156 24 C 2.567666 8.869915 6.100844 4.913197 4.848732 25 C 3.992549 10.134843 7.103952 6.366728 6.276334 26 C 4.677919 11.230711 8.456549 7.312985 7.195972 27 C 6.056066 12.435412 9.475228 8.653019 8.526253 28 C 6.770516 12.659886 9.341075 9.151965 9.035976 29 C 6.321296 11.702924 8.137691 8.420059 8.327280 30 C 5.015706 10.418292 6.933611 7.037738 6.960792 31 C 8.189610 13.985420 10.583624 10.572218 10.448482 32 H 8.232703 5.130950 5.274276 5.569875 6.127647 33 H 4.962729 5.629116 5.554448 2.728724 3.463919 34 H 4.894457 2.568587 4.529674 2.402545 2.094389 35 H 8.321961 2.603496 4.549024 6.102550 5.915026 36 H 3.771598 6.176358 2.226730 3.379452 3.587481 37 H 2.429729 9.531699 7.699952 5.233107 5.119036 38 H 4.377762 11.243975 8.830918 7.147857 7.024303 39 H 6.741091 13.300178 10.499990 9.436046 9.297030 40 H 7.160354 12.065307 8.277318 9.055644 8.972383 41 H 4.970100 9.724819 5.995660 6.607028 6.558030 42 H 4.810269 6.178422 2.387254 3.301465 4.066511 43 H 3.747106 6.591744 3.937303 2.494910 3.429164 6 7 8 9 10 6 N 0.000000 7 N 2.276969 0.000000 8 N 2.197109 1.361698 0.000000 9 N 7.974108 6.872547 6.000703 0.000000 10 N 15.524025 14.280311 13.479628 7.608692 0.000000 11 C 1.360865 1.324667 2.082089 7.945941 15.447708 12 C 1.320050 2.219618 1.352419 6.781507 14.293138 13 C 3.599815 2.431800 1.441275 4.630808 12.050550 14 C 4.293204 3.350503 2.474701 3.783539 11.383080 15 C 4.267946 3.144734 2.849711 4.755277 12.209723 16 C 4.078275 3.607950 3.380170 5.751852 13.170996 17 C 4.634337 4.124826 4.306783 6.866512 14.101793 18 C 5.334333 4.295680 4.787626 7.142348 14.142746 19 C 5.425722 3.867659 4.380217 6.359525 13.264498 20 C 4.945337 3.274301 3.458396 5.168281 12.299706 21 C 5.731564 4.557508 3.764574 2.384555 9.942665 22 C 6.702454 5.780233 4.816667 1.341873 8.906262 23 C 8.422616 7.899009 6.750597 2.313203 7.764164 24 C 8.828117 7.946932 6.948755 1.345864 6.861314 25 C 10.244237 9.244679 8.305078 2.435049 5.395696 26 C 11.238488 10.404866 9.380248 3.718030 4.834239 27 C 12.556783 11.624667 10.647838 4.858539 3.512291 28 C 12.973699 11.819249 10.965066 5.063527 2.593719 29 C 12.127703 10.815447 10.064830 4.213400 3.516719 30 C 10.759802 9.497293 8.716682 2.829283 4.837591 31 C 14.373006 13.165008 12.342545 6.457106 1.168516 32 H 2.149683 2.098273 3.123855 8.880090 16.347163 33 H 2.151347 3.244858 2.135547 6.595576 14.010442 34 H 3.919859 4.020407 3.521437 5.918925 13.354990 35 H 6.098595 5.154216 5.770770 8.113631 14.927367 36 H 6.247362 4.723497 4.200529 2.557020 9.740155 37 H 9.141929 8.793918 7.588549 3.349009 7.693120 38 H 11.076661 10.455961 9.340079 4.073714 5.636402 39 H 13.353260 12.526396 11.498991 5.823649 3.489639 40 H 12.631852 11.169220 10.528417 4.852834 3.496615 41 H 10.167178 8.757656 8.087182 2.460553 5.659610 42 H 4.222543 2.503422 2.053811 4.706781 11.884878 43 H 4.014991 3.254631 2.081935 4.513812 11.749511 11 12 13 14 15 11 C 0.000000 12 C 2.085133 0.000000 13 C 3.462496 2.526161 0.000000 14 C 4.256939 3.242048 1.549384 0.000000 15 C 3.951274 3.616560 2.529322 1.562887 0.000000 16 C 3.971911 3.679478 3.514040 2.561164 1.396005 17 C 4.306775 4.591354 4.637761 3.835644 2.404076 18 C 4.660885 5.357719 5.025111 4.368898 2.808867 19 C 4.592111 5.260983 4.353795 3.831830 2.394056 20 C 4.249714 4.482505 3.124597 2.576097 1.394756 21 C 5.610642 4.637055 2.498376 1.475658 2.479604 22 C 6.767211 5.501388 3.519280 2.569126 3.709008 23 C 8.756136 7.141639 5.536128 4.739634 5.969022 24 C 8.952106 7.576487 5.605723 4.795103 5.884393 25 C 10.306552 8.996370 6.922021 6.158966 7.161733 26 C 11.413203 9.958488 8.027673 7.293439 8.372483 27 C 12.677069 11.281770 9.266675 8.553708 9.573755 28 C 12.949815 11.735406 9.547970 8.845512 9.735739 29 C 11.990123 10.935897 8.642669 7.939779 8.719687 30 C 10.649296 9.567335 7.302740 6.566941 7.386275 31 C 14.317934 13.138986 10.917647 10.236199 11.088123 32 H 1.081104 3.127988 4.448715 5.203239 4.685538 33 H 3.146380 1.080411 2.855975 3.370136 4.046966 34 H 4.176795 3.452368 3.737350 2.774935 2.169749 35 H 5.381071 6.276265 6.087907 5.455137 3.893867 36 H 5.896477 5.263766 2.951108 2.194109 2.700658 37 H 9.583244 7.855130 6.436752 5.687528 6.936396 38 H 11.379368 9.780792 8.052835 7.331788 8.498078 39 H 13.543544 12.062746 10.139759 9.441181 10.505814 40 H 12.386358 11.485385 9.111973 8.438312 9.093762 41 H 9.946893 9.030529 6.684352 5.954948 6.644858 42 H 3.754305 3.346032 1.088808 2.180682 2.840240 43 H 4.134139 2.792958 1.093694 2.153906 3.466352 16 17 18 19 20 16 C 0.000000 17 C 1.388757 0.000000 18 C 2.433833 1.397951 0.000000 19 C 2.755998 2.364551 1.372759 0.000000 20 C 2.401684 2.748553 2.402129 1.365955 0.000000 21 C 3.617820 4.781299 5.099776 4.345872 3.045466 22 C 4.640095 5.861611 6.300828 5.632229 4.380886 23 C 6.649353 7.918545 8.536304 7.999145 6.785245 24 C 6.752210 7.924574 8.324389 7.627619 6.437456 25 C 8.069237 9.170926 9.461216 8.697350 7.561323 26 C 9.197544 10.340306 10.722908 10.019306 8.872362 27 C 10.433731 11.525585 11.824547 11.073036 9.967274 28 C 10.681740 11.679289 11.815203 10.974106 9.937330 29 C 9.731192 10.661501 10.685855 9.783746 8.788583 30 C 8.396667 9.372841 9.459308 8.580902 7.531565 31 C 12.043873 13.001969 13.081401 12.217235 11.222417 32 H 4.603895 4.634737 4.806496 4.837590 4.770906 33 H 4.051078 5.121989 6.045807 5.989960 5.111082 34 H 1.083195 2.134260 3.402061 3.837646 3.396497 35 H 3.405070 2.149643 1.088049 2.172847 3.401759 36 H 3.990048 4.938206 4.954286 3.980915 2.732349 37 H 7.520776 8.801909 9.496655 9.020929 7.817762 38 H 9.225955 10.429981 10.944623 10.328173 9.150483 39 H 11.317581 12.435575 12.794026 12.080186 10.963181 40 H 10.148594 10.985422 10.875321 9.914006 9.001410 41 H 7.718587 8.622457 8.598325 7.658127 6.649055 42 H 4.034308 4.977895 5.065544 4.147112 2.927168 43 H 4.368016 5.587544 6.074890 5.424527 4.159568 21 22 23 24 25 21 C 0.000000 22 C 1.382201 0.000000 23 C 3.804654 2.439109 0.000000 24 C 3.536901 2.229088 1.397941 0.000000 25 C 4.809213 3.603257 2.541903 1.465787 0.000000 26 C 6.029586 4.731982 3.006216 2.504130 1.402558 27 C 7.228035 5.988354 4.390159 3.773083 2.423680 28 C 7.427963 6.337137 5.210484 4.267608 2.801980 29 C 6.479246 5.548258 4.961048 3.755203 2.422978 30 C 5.113521 4.164772 3.789013 2.478369 1.403030 31 C 8.803864 7.746680 6.609978 5.692800 4.227183 32 H 6.521942 7.734802 9.788629 9.934184 11.267256 33 H 4.671582 5.287975 6.609769 7.222250 8.663786 34 H 3.915710 4.711912 6.430386 6.753896 8.132212 35 H 6.147620 7.325945 9.536179 9.294701 10.385571 36 H 1.084805 2.085074 4.469820 3.876764 4.929194 37 H 4.852026 3.502918 1.081503 2.232321 2.927059 38 H 6.207047 4.842919 2.692666 2.737462 2.164615 39 H 8.164483 6.879254 5.045061 4.650599 3.408282 40 H 6.962801 6.191603 5.909403 4.625533 3.407890 41 H 4.479407 3.770559 4.063406 2.666196 2.146695 42 H 2.690672 3.819535 5.972937 5.801770 6.990108 43 H 2.792404 3.426033 5.070476 5.289382 6.606027 26 27 28 29 30 26 C 0.000000 27 C 1.384514 0.000000 28 C 2.412655 1.403311 0.000000 29 C 2.788849 2.427558 1.403561 0.000000 30 C 2.416050 2.790237 2.413424 1.384203 0.000000 31 C 3.714907 2.450000 1.425204 2.452674 3.716952 32 H 12.407876 13.653932 13.874695 12.868833 11.543072 33 H 9.511145 10.863353 11.434476 10.745570 9.377585 34 H 9.147867 10.437050 10.822669 9.983837 8.630249 35 H 11.651333 12.717883 12.659285 11.507298 10.323500 36 H 6.259645 7.332025 7.325362 6.228005 4.928560 37 H 2.865653 4.197119 5.253313 5.291475 4.307267 38 H 1.085690 2.131693 3.390387 3.874477 3.406047 39 H 2.148602 1.084662 2.156969 3.408965 3.874873 40 H 3.873652 3.408783 2.156859 1.084831 2.148221 41 H 3.394031 3.874702 3.401360 2.148549 1.084575 42 H 8.177990 9.330367 9.463359 8.460432 7.175300 43 H 7.593375 8.850862 9.240873 8.452216 7.127643 31 32 33 34 35 31 C 0.000000 32 H 15.228035 0.000000 33 H 12.849008 4.161138 0.000000 34 H 12.210807 4.895150 3.572641 0.000000 35 H 13.891071 5.341963 6.992090 4.277528 0.000000 36 H 8.639105 6.706075 5.468961 4.527177 5.946913 37 H 6.579676 10.633815 7.215566 7.196782 10.488947 38 H 4.579691 12.406896 9.227839 9.050390 11.898409 39 H 2.669430 14.541036 11.577818 11.253991 13.692712 40 H 2.672973 13.212295 11.382333 10.500640 11.641651 41 H 4.598214 10.792553 8.952482 8.064935 9.442049 42 H 10.783776 4.597194 3.840384 4.488006 6.089112 43 H 10.614151 5.164541 2.777520 4.390752 7.145257 36 37 38 39 40 36 H 0.000000 37 H 5.548538 0.000000 38 H 6.610516 2.182991 0.000000 39 H 8.334728 4.639411 2.457740 0.000000 40 H 6.553442 6.319291 4.959248 4.302162 0.000000 41 H 4.114595 4.793000 4.297506 4.959358 2.484447 42 H 2.734096 6.933478 8.333242 10.254808 8.817698 43 H 3.407964 5.878884 7.527810 9.661093 9.007334 41 42 43 41 H 0.000000 42 H 6.456616 0.000000 43 H 6.640143 1.783661 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3460431 0.0570037 0.0542715 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2810.0498579260 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-28350.chk" B after Tr= 0.000004 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36813027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2297 2120. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3201 1062. Error on total polarization charges = 0.00474 SCF Done: E(RM06L) = -1754.60264451 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001272 0.000000458 0.000000965 2 9 0.000001506 -0.000003948 -0.000000639 3 9 -0.000001445 -0.000000362 -0.000000905 4 8 0.000001672 -0.000000398 0.000000814 5 1 0.000001732 -0.000001116 0.000000553 6 7 0.000002125 -0.000000103 0.000001139 7 7 0.000000867 0.000000189 0.000000580 8 7 0.000000904 0.000000578 0.000000633 9 7 -0.000000656 0.000000424 -0.000000000 10 7 -0.000003389 0.000002004 -0.000001203 11 6 0.000001402 -0.000000176 0.000000762 12 6 0.000002508 0.000000316 0.000001378 13 6 0.000000634 0.000000817 0.000000554 14 6 0.000000350 -0.000000230 0.000000212 15 6 0.000000395 -0.000001257 -0.000000233 16 6 0.000001151 -0.000002217 -0.000000018 17 6 0.000001001 -0.000002920 -0.000000407 18 6 -0.000000186 -0.000003067 -0.000001209 19 6 -0.000000790 -0.000001642 -0.000001082 20 6 -0.000000385 -0.000001343 -0.000000614 21 6 -0.000000061 -0.000000006 0.000000113 22 6 0.000000291 0.000000114 0.000000068 23 6 0.000000922 0.000000711 0.000000641 24 6 -0.000000191 0.000000770 0.000000050 25 6 -0.000000860 0.000000999 -0.000000117 26 6 -0.000000526 0.000001366 0.000000256 27 6 -0.000001134 0.000001577 -0.000000147 28 6 -0.000002174 0.000001548 -0.000000692 29 6 -0.000002579 0.000001181 -0.000000945 30 6 -0.000001931 0.000000975 -0.000000686 31 6 -0.000002944 0.000001843 -0.000000836 32 1 0.000001277 -0.000000347 0.000000549 33 1 0.000002708 0.000000430 0.000001562 34 1 0.000001906 -0.000002159 0.000000265 35 1 -0.000000263 -0.000003612 -0.000001521 36 1 -0.000000912 -0.000000032 -0.000000486 37 1 0.000001348 0.000001025 0.000000996 38 1 0.000000293 0.000001449 0.000000651 39 1 -0.000000870 0.000001875 0.000000177 40 1 -0.000003382 0.000001168 -0.000001414 41 1 -0.000002204 0.000000692 -0.000000916 42 1 -0.000000225 0.000001036 0.000000270 43 1 0.000000839 0.000001390 0.000000880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003948 RMS 0.000001318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000061 Search for a local minimum. Step number 23 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 23 DE= 1.86D-11 DEPred=-4.85D-12 R=-3.84D+00 Trust test=-3.84D+00 RLast= 2.05D-05 DXMaxT set to 6.31D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 0 1 0 ITU= -1 1 0 Eigenvalues --- 0.00121 0.00364 0.00620 0.00898 0.01134 Eigenvalues --- 0.01182 0.01538 0.01548 0.01638 0.01798 Eigenvalues --- 0.01822 0.01831 0.01995 0.02041 0.02047 Eigenvalues --- 0.02102 0.02119 0.02120 0.02127 0.02169 Eigenvalues --- 0.02173 0.02195 0.02205 0.02212 0.02217 Eigenvalues --- 0.02268 0.02307 0.02321 0.02446 0.02458 Eigenvalues --- 0.02486 0.03289 0.03717 0.04591 0.05162 Eigenvalues --- 0.05528 0.06357 0.06451 0.07000 0.07389 Eigenvalues --- 0.08251 0.08450 0.09326 0.12814 0.14745 Eigenvalues --- 0.15401 0.15719 0.15944 0.15987 0.16000 Eigenvalues --- 0.16004 0.16007 0.16011 0.16047 0.16096 Eigenvalues --- 0.16528 0.17402 0.20582 0.21528 0.22079 Eigenvalues --- 0.22540 0.22924 0.23345 0.23574 0.23715 Eigenvalues --- 0.23888 0.24412 0.24769 0.24838 0.24951 Eigenvalues --- 0.24994 0.25051 0.25241 0.26081 0.26144 Eigenvalues --- 0.26315 0.29171 0.32475 0.33702 0.34099 Eigenvalues --- 0.34252 0.34684 0.34865 0.35038 0.35090 Eigenvalues --- 0.35144 0.35202 0.35321 0.35479 0.35589 Eigenvalues --- 0.35822 0.36263 0.36293 0.37781 0.39580 Eigenvalues --- 0.40217 0.41395 0.41604 0.41736 0.42297 Eigenvalues --- 0.43599 0.43792 0.44576 0.45059 0.45270 Eigenvalues --- 0.46029 0.46405 0.46667 0.46949 0.49405 Eigenvalues --- 0.50002 0.50885 0.51235 0.51428 0.52731 Eigenvalues --- 0.53265 0.54140 0.54413 0.54951 0.56175 Eigenvalues --- 0.59135 0.66397 1.22547 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-3.54078242D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.21275323D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000777 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38441 -0.00000 0.00000 -0.00000 -0.00000 3.38441 R2 3.20751 -0.00000 0.00000 -0.00000 -0.00000 3.20751 R3 2.54329 0.00000 0.00000 0.00000 0.00000 2.54329 R4 2.57898 -0.00000 0.00000 -0.00000 -0.00000 2.57898 R5 1.82647 0.00000 0.00000 0.00000 0.00000 1.82647 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57166 -0.00000 0.00000 0.00000 0.00000 2.57166 R8 2.49453 0.00000 0.00000 0.00000 0.00000 2.49453 R9 2.57324 -0.00000 0.00000 -0.00000 -0.00000 2.57324 R10 2.50326 0.00000 0.00000 0.00000 0.00000 2.50326 R11 2.55570 0.00000 0.00000 -0.00000 -0.00000 2.55570 R12 2.72362 0.00000 0.00000 0.00000 0.00000 2.72362 R13 2.53577 0.00000 0.00000 0.00000 0.00000 2.53577 R14 2.54331 -0.00000 0.00000 -0.00000 -0.00000 2.54331 R15 2.20818 -0.00000 0.00000 -0.00000 -0.00000 2.20817 R16 2.04299 0.00000 0.00000 0.00000 0.00000 2.04299 R17 2.04168 -0.00000 0.00000 0.00000 0.00000 2.04168 R18 2.92791 0.00000 0.00000 0.00000 0.00000 2.92791 R19 2.05755 0.00000 0.00000 0.00000 0.00000 2.05755 R20 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95343 R22 2.78859 -0.00000 0.00000 -0.00000 -0.00000 2.78859 R23 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R24 2.63571 0.00000 0.00000 0.00000 0.00000 2.63571 R25 2.62437 0.00000 0.00000 0.00000 0.00000 2.62437 R26 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R27 2.64174 0.00000 0.00000 0.00000 0.00000 2.64175 R28 2.59414 0.00000 0.00000 0.00000 0.00000 2.59414 R29 2.05611 0.00000 0.00000 0.00000 0.00000 2.05612 R30 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R31 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R32 2.04998 -0.00000 0.00000 0.00000 0.00000 2.04998 R33 2.64173 -0.00000 0.00000 -0.00000 -0.00000 2.64173 R34 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R35 2.76994 -0.00000 0.00000 -0.00000 -0.00000 2.76994 R36 2.65045 -0.00000 0.00000 -0.00000 -0.00000 2.65045 R37 2.65134 -0.00000 0.00000 -0.00000 -0.00000 2.65134 R38 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R39 2.05166 -0.00000 0.00000 -0.00000 -0.00000 2.05166 R40 2.65187 -0.00000 0.00000 -0.00000 -0.00000 2.65187 R41 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R42 2.65235 -0.00000 0.00000 -0.00000 -0.00000 2.65235 R43 2.69325 0.00000 0.00000 0.00000 0.00000 2.69325 R44 2.61576 -0.00000 0.00000 0.00000 0.00000 2.61576 R45 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R46 2.04955 -0.00000 0.00000 0.00000 0.00000 2.04955 A1 1.54789 -0.00000 0.00000 -0.00000 -0.00000 1.54789 A2 1.88656 0.00000 0.00000 -0.00000 -0.00000 1.88656 A3 1.78203 -0.00000 0.00000 -0.00000 -0.00000 1.78203 A4 1.77346 -0.00000 0.00000 -0.00000 -0.00000 1.77346 A5 1.91516 0.00000 0.00000 0.00000 0.00000 1.91516 A6 2.10016 0.00000 0.00000 0.00000 0.00000 2.10016 A7 2.25870 -0.00000 0.00000 -0.00000 -0.00000 2.25870 A8 1.95590 -0.00000 0.00000 -0.00000 -0.00000 1.95590 A9 2.02378 0.00000 0.00000 0.00000 0.00000 2.02378 A10 2.14587 -0.00000 0.00000 -0.00000 -0.00000 2.14587 A11 2.11350 -0.00000 0.00000 -0.00000 -0.00000 2.11350 A12 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A13 2.21739 -0.00000 0.00000 -0.00000 -0.00000 2.21739 A14 2.13562 0.00000 0.00000 -0.00000 -0.00000 2.13562 A15 1.94831 0.00000 0.00000 0.00000 0.00000 1.94831 A16 1.88010 -0.00000 0.00000 0.00000 0.00000 1.88010 A17 1.91405 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A18 1.92470 -0.00000 0.00000 0.00000 0.00000 1.92470 A19 1.88349 -0.00000 0.00000 -0.00000 -0.00000 1.88349 A20 1.91326 0.00000 0.00000 0.00000 0.00000 1.91326 A21 1.81942 0.00000 0.00000 0.00000 0.00000 1.81942 A22 1.93770 -0.00000 0.00000 -0.00000 -0.00000 1.93770 A23 1.95565 -0.00000 0.00000 -0.00000 -0.00000 1.95565 A24 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A25 1.94318 -0.00000 0.00000 -0.00000 -0.00000 1.94318 A26 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A27 2.09078 -0.00000 0.00000 0.00000 0.00000 2.09078 A28 2.11263 0.00000 0.00000 0.00000 0.00000 2.11263 A29 2.07283 0.00000 0.00000 -0.00000 -0.00000 2.07283 A30 2.08353 -0.00000 0.00000 -0.00000 -0.00000 2.08353 A31 2.12270 0.00000 0.00000 0.00000 0.00000 2.12270 A32 2.07486 0.00000 0.00000 0.00000 0.00000 2.07486 A33 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A34 2.08754 0.00000 0.00000 0.00000 0.00000 2.08754 A35 2.12416 0.00000 0.00000 0.00000 0.00000 2.12416 A36 2.04493 0.00000 0.00000 0.00000 0.00000 2.04494 A37 2.07996 0.00000 0.00000 -0.00000 -0.00000 2.07996 A38 2.15716 -0.00000 0.00000 -0.00000 -0.00000 2.15716 A39 2.13958 -0.00000 0.00000 -0.00000 -0.00000 2.13958 A40 2.06785 -0.00000 0.00000 -0.00000 -0.00000 2.06785 A41 2.11445 -0.00000 0.00000 -0.00000 -0.00000 2.11445 A42 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A43 2.23430 -0.00000 0.00000 -0.00000 -0.00000 2.23430 A44 2.04423 0.00000 0.00000 0.00000 0.00000 2.04423 A45 2.00451 0.00000 0.00000 0.00000 0.00000 2.00451 A46 1.96491 0.00000 0.00000 0.00000 0.00000 1.96491 A47 2.18470 -0.00000 0.00000 -0.00000 -0.00000 2.18470 A48 2.13225 -0.00000 0.00000 -0.00000 -0.00000 2.13225 A49 1.95022 0.00000 0.00000 0.00000 0.00000 1.95022 A50 2.09984 -0.00000 0.00000 0.00000 0.00000 2.09984 A51 2.23308 -0.00000 0.00000 -0.00000 -0.00000 2.23308 A52 2.00568 0.00000 0.00000 -0.00000 -0.00000 2.00568 A53 2.09347 -0.00000 0.00000 0.00000 0.00000 2.09347 A54 2.18401 -0.00000 0.00000 -0.00000 -0.00000 2.18401 A55 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A57 2.07508 0.00000 0.00000 0.00000 0.00000 2.07508 A58 2.10882 0.00000 0.00000 -0.00000 -0.00000 2.10882 A59 2.10082 -0.00000 0.00000 -0.00000 -0.00000 2.10082 A60 2.07353 0.00000 0.00000 0.00000 0.00000 2.07353 A61 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A62 2.10264 -0.00000 0.00000 -0.00000 -0.00000 2.10264 A63 2.08857 -0.00000 0.00000 0.00000 0.00000 2.08857 A64 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A65 2.09497 0.00000 0.00000 -0.00000 -0.00000 2.09497 A66 2.09846 -0.00000 0.00000 -0.00000 -0.00000 2.09846 A67 2.09315 -0.00000 0.00000 -0.00000 -0.00000 2.09315 A68 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A69 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A70 2.10760 -0.00000 0.00000 -0.00000 -0.00000 2.10760 A71 2.07245 0.00000 0.00000 0.00000 0.00000 2.07245 A72 2.10314 0.00000 0.00000 -0.00000 -0.00000 2.10314 A73 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 A74 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D2 3.07364 -0.00000 0.00000 -0.00000 -0.00000 3.07363 D3 0.00449 0.00000 0.00000 0.00000 0.00000 0.00450 D4 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D5 -2.98305 -0.00000 0.00000 -0.00000 -0.00000 -2.98305 D6 -0.94293 0.00000 0.00000 0.00000 0.00000 -0.94293 D7 1.19667 0.00000 0.00000 0.00000 0.00000 1.19667 D8 0.00418 -0.00000 0.00000 -0.00000 -0.00000 0.00418 D9 3.13596 -0.00000 0.00000 -0.00000 -0.00000 3.13596 D10 -0.01362 0.00000 0.00000 0.00000 0.00000 -0.01361 D11 3.13111 0.00000 0.00000 -0.00000 -0.00000 3.13111 D12 -0.01478 0.00000 0.00000 0.00000 0.00000 -0.01478 D13 -3.02454 0.00000 0.00000 0.00000 0.00000 -3.02453 D14 0.00659 -0.00000 0.00000 -0.00000 -0.00000 0.00658 D15 -3.12539 -0.00000 0.00000 -0.00000 -0.00000 -3.12539 D16 0.01893 -0.00000 0.00000 -0.00001 -0.00001 0.01892 D17 -3.12563 -0.00000 0.00000 -0.00000 -0.00000 -3.12563 D18 3.01312 -0.00000 0.00000 -0.00000 -0.00000 3.01312 D19 -0.13143 0.00000 0.00000 0.00000 0.00000 -0.13143 D20 1.71302 0.00000 0.00000 0.00000 0.00000 1.71302 D21 -0.40240 -0.00000 0.00000 0.00000 0.00000 -0.40240 D22 -2.48367 0.00000 0.00000 0.00000 0.00000 -2.48367 D23 -1.26771 -0.00000 0.00000 -0.00000 -0.00000 -1.26772 D24 2.90004 -0.00000 0.00000 -0.00000 -0.00000 2.90004 D25 0.81878 -0.00000 0.00000 -0.00000 -0.00000 0.81878 D26 0.01880 0.00000 0.00000 0.00000 0.00000 0.01880 D27 -3.07012 0.00000 0.00000 0.00000 0.00000 -3.07011 D28 -0.01571 -0.00000 0.00000 -0.00000 -0.00000 -0.01571 D29 3.13271 -0.00000 0.00000 -0.00000 -0.00000 3.13271 D30 1.18976 -0.00000 0.00000 0.00000 0.00000 1.18977 D31 -0.87805 -0.00000 0.00000 0.00000 0.00000 -0.87805 D32 -2.98162 -0.00000 0.00000 0.00000 0.00000 -2.98162 D33 -3.00411 0.00000 0.00000 0.00000 0.00000 -3.00411 D34 1.21126 0.00000 0.00000 0.00000 0.00000 1.21126 D35 -0.89231 -0.00000 0.00000 0.00000 0.00000 -0.89231 D36 -0.91469 0.00000 0.00000 0.00000 0.00000 -0.91469 D37 -2.98251 0.00000 0.00000 0.00000 0.00000 -2.98251 D38 1.19710 -0.00000 0.00000 0.00000 0.00000 1.19710 D39 -0.09322 -0.00000 0.00000 0.00000 0.00000 -0.09322 D40 -3.10680 -0.00000 0.00000 -0.00000 -0.00000 -3.10680 D41 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 D42 -1.11513 0.00000 0.00000 -0.00000 -0.00000 -1.11513 D43 -2.25987 0.00000 0.00000 0.00000 0.00000 -2.25987 D44 1.00973 -0.00000 0.00000 -0.00000 -0.00000 1.00973 D45 0.21471 0.00000 0.00000 0.00000 0.00000 0.21472 D46 -2.94633 0.00000 0.00000 0.00000 0.00000 -2.94633 D47 -1.81529 0.00000 0.00000 0.00000 0.00000 -1.81529 D48 1.30685 0.00000 0.00000 0.00000 0.00000 1.30685 D49 2.37080 -0.00000 0.00000 0.00000 0.00000 2.37081 D50 -0.79024 -0.00000 0.00000 0.00000 0.00000 -0.79024 D51 -3.03402 -0.00000 0.00000 -0.00000 -0.00000 -3.03402 D52 0.03723 -0.00000 0.00000 -0.00000 -0.00000 0.03723 D53 -0.01752 0.00000 0.00000 0.00000 0.00000 -0.01752 D54 3.05372 -0.00000 0.00000 0.00000 0.00000 3.05372 D55 -0.00912 -0.00000 0.00000 -0.00000 -0.00000 -0.00912 D56 3.06704 0.00000 0.00000 0.00000 0.00000 3.06704 D57 -3.02399 -0.00000 0.00000 -0.00000 -0.00000 -3.02400 D58 0.05217 0.00000 0.00000 0.00000 0.00000 0.05217 D59 -3.13560 -0.00000 0.00000 -0.00000 -0.00000 -3.13560 D60 -0.04221 -0.00000 0.00000 -0.00000 -0.00000 -0.04221 D61 0.07440 -0.00000 0.00000 -0.00000 -0.00000 0.07440 D62 -3.11540 0.00000 0.00000 -0.00000 -0.00000 -3.11540 D63 -3.12454 -0.00000 0.00000 -0.00000 -0.00000 -3.12454 D64 0.06644 -0.00000 0.00000 -0.00000 -0.00000 0.06644 D65 0.06573 -0.00000 0.00000 -0.00000 -0.00000 0.06573 D66 -3.02648 -0.00000 0.00000 -0.00000 -0.00000 -3.02648 D67 -0.03046 0.00000 0.00000 0.00000 0.00000 -0.03045 D68 3.05937 0.00000 0.00000 0.00000 0.00000 3.05937 D69 3.04635 0.00000 0.00000 0.00000 0.00000 3.04635 D70 -0.02804 -0.00000 0.00000 -0.00000 -0.00000 -0.02804 D71 0.03904 -0.00000 0.00000 -0.00000 -0.00000 0.03904 D72 3.12112 -0.00000 0.00000 -0.00000 -0.00000 3.12112 D73 -3.08347 -0.00000 0.00000 -0.00000 -0.00000 -3.08347 D74 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D75 0.00522 -0.00000 0.00000 -0.00000 -0.00000 0.00522 D76 3.13958 -0.00000 0.00000 -0.00000 -0.00000 3.13958 D77 -3.12646 -0.00000 0.00000 0.00000 0.00000 -3.12646 D78 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D79 -3.10801 0.00000 0.00000 0.00001 0.00001 -3.10800 D80 0.03194 0.00000 0.00000 0.00001 0.00001 0.03195 D81 0.04115 0.00000 0.00000 0.00001 0.00001 0.04116 D82 -3.10208 0.00000 0.00000 0.00001 0.00001 -3.10207 D83 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D84 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D85 0.00149 -0.00000 0.00000 0.00000 0.00000 0.00149 D86 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D87 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D88 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D89 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D90 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D91 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14073 0.00000 0.00000 0.00000 0.00000 -3.14073 D93 3.13714 0.00000 0.00000 -0.00000 -0.00000 3.13714 D94 -0.00294 -0.00000 0.00000 -0.00000 -0.00000 -0.00294 D95 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 D96 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D97 3.13975 -0.00000 0.00000 -0.00000 -0.00000 3.13975 D98 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D99 0.00047 0.00000 0.00000 -0.00000 -0.00000 0.00047 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 D102 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.14115 -0.00000 0.00000 0.00000 0.00000 -3.14115 D105 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D106 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.708349D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.206909 5.350562 7.782781 2 9 0 0.041798 7.359959 1.085099 3 9 0 2.843915 10.170931 4.826217 4 8 0 2.578980 5.935250 5.058046 5 1 0 1.627482 5.765688 5.066746 6 7 0 4.917503 6.183171 1.624225 7 7 0 4.778967 8.223171 2.626121 8 7 0 4.642672 7.223008 3.540080 9 7 0 1.786867 7.728807 8.793360 10 7 0 0.043604 9.114053 16.068958 11 6 0 4.944596 7.538470 1.504295 12 6 0 4.714665 6.023879 2.918835 13 6 0 4.293808 7.526966 4.905062 14 6 0 2.777946 7.336710 5.163045 15 6 0 1.981105 8.100565 4.056616 16 6 0 1.298783 7.382797 3.072707 17 6 0 0.701698 8.066308 2.021542 18 6 0 0.722311 9.462107 1.946787 19 6 0 1.427307 10.131340 2.916104 20 6 0 2.060458 9.488297 3.941505 21 6 0 2.390106 7.853457 6.489740 22 6 0 2.107932 7.132647 7.634855 23 6 0 1.826140 5.505176 9.429621 24 6 0 1.639196 6.841624 9.794583 25 6 0 1.298459 7.308487 11.141605 26 6 0 1.175308 6.418681 12.218752 27 6 0 0.852906 6.877407 13.484653 28 6 0 0.646286 8.248729 13.699281 29 6 0 0.768428 9.147183 12.627905 30 6 0 1.091017 8.677782 11.366312 31 6 0 0.315078 8.725038 15.001063 32 1 0 5.100050 8.042266 0.560467 33 1 0 4.616569 5.089430 3.452192 34 1 0 1.276758 6.299826 3.072216 35 1 0 0.151046 9.959906 1.165952 36 1 0 2.330006 8.930686 6.602736 37 1 0 1.746361 4.627275 10.056178 38 1 0 1.335567 5.354829 12.072948 39 1 0 0.759923 6.184259 14.313744 40 1 0 0.608826 10.206964 12.795979 41 1 0 1.188168 9.363827 10.531921 42 1 0 4.583063 8.558535 5.099232 43 1 0 4.836434 6.859943 5.580935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.320132 0.000000 3 F 5.690606 5.454300 0.000000 4 O 2.811491 4.924570 4.250286 0.000000 5 H 2.808009 4.572702 4.576432 0.966528 0.000000 6 N 6.779998 5.044600 5.518582 4.161884 4.780114 7 N 6.438828 5.055755 3.518325 3.998598 4.682706 8 N 5.238274 5.216678 3.685095 2.867293 3.680471 9 N 2.617968 7.911928 4.776980 4.218633 4.215079 10 N 9.354382 15.086181 11.634343 11.737679 11.608999 11 C 7.190359 4.923924 4.730526 4.560220 5.180451 12 C 5.513634 5.194553 4.933138 3.024107 3.769733 13 C 4.168111 5.718356 3.016447 2.344697 3.199616 14 C 3.336748 4.910874 2.854927 1.419403 1.949603 15 C 4.636574 3.624820 2.371316 2.459453 2.568475 16 C 5.209556 2.351833 3.638120 2.770536 2.588297 17 C 6.544679 1.345853 4.109104 4.157638 3.927238 18 C 7.291616 2.371630 3.646197 5.056271 4.921077 19 C 6.866452 3.598995 2.378419 4.849890 4.870755 20 C 5.647805 4.094370 1.364738 3.760275 3.912985 21 C 2.823120 5.913394 2.888586 2.401030 2.639183 22 C 1.790951 6.871672 4.202533 2.880207 2.948659 23 C 1.697342 8.732418 6.632982 4.456725 4.375157 24 C 2.567666 8.869919 6.100843 4.913196 4.848733 25 C 3.992549 10.134848 7.103952 6.366726 6.276335 26 C 4.677918 11.230720 8.456547 7.312983 7.195974 27 C 6.056065 12.435421 9.475227 8.653017 8.526256 28 C 6.770515 12.659893 9.341075 9.151963 9.035977 29 C 6.321296 11.702928 8.137692 8.420058 8.327280 30 C 5.015706 10.418294 6.933612 7.037737 6.960791 31 C 8.189610 13.985427 10.583624 10.572217 10.448483 32 H 8.232701 5.130955 5.274276 5.569877 6.127650 33 H 4.962727 5.629117 5.554448 2.728727 3.463922 34 H 4.894457 2.568587 4.529674 2.402544 2.094388 35 H 8.321963 2.603497 4.549024 6.102550 5.915025 36 H 3.771598 6.176357 2.226730 3.379452 3.587481 37 H 2.429729 9.531702 7.699950 5.233104 5.119038 38 H 4.377760 11.243985 8.830915 7.147854 7.024306 39 H 6.741090 13.300189 10.499988 9.436044 9.297033 40 H 7.160354 12.065309 8.277320 9.055643 8.972382 41 H 4.970100 9.724818 5.995662 6.607027 6.558028 42 H 4.810264 6.178425 2.387257 3.301465 4.066511 43 H 3.747100 6.591744 3.937305 2.494909 3.429163 6 7 8 9 10 6 N 0.000000 7 N 2.276969 0.000000 8 N 2.197110 1.361698 0.000000 9 N 7.974106 6.872546 6.000701 0.000000 10 N 15.524022 14.280307 13.479624 7.608692 0.000000 11 C 1.360865 1.324667 2.082089 7.945940 15.447705 12 C 1.320050 2.219618 1.352419 6.781506 14.293135 13 C 3.599815 2.431800 1.441275 4.630805 12.050545 14 C 4.293205 3.350505 2.474702 3.783539 11.383079 15 C 4.267946 3.144738 2.849712 4.755279 12.209726 16 C 4.078276 3.607955 3.380172 5.751854 13.171000 17 C 4.634337 4.124833 4.306785 6.866515 14.101799 18 C 5.334332 4.295685 4.787628 7.142351 14.142754 19 C 5.425721 3.867663 4.380218 6.359528 13.264504 20 C 4.945336 3.274304 3.458396 5.168283 12.299710 21 C 5.731564 4.557509 3.764574 2.384555 9.942665 22 C 6.702452 5.780232 4.816665 1.341873 8.906262 23 C 8.422612 7.899005 6.750592 2.313203 7.764163 24 C 8.828114 7.946929 6.948751 1.345864 6.861314 25 C 10.244234 9.244676 8.305074 2.435049 5.395696 26 C 11.238482 10.404860 9.380241 3.718030 4.834239 27 C 12.556778 11.624661 10.647831 4.858538 3.512291 28 C 12.973696 11.819245 10.965061 5.063526 2.593719 29 C 12.127702 10.815447 10.064829 4.213400 3.516719 30 C 10.759802 9.497293 8.716682 2.829283 4.837590 31 C 14.373002 13.165005 12.342541 6.457106 1.168516 32 H 2.149683 2.098273 3.123855 8.880088 16.347160 33 H 2.151347 3.244857 2.135547 6.595575 14.010438 34 H 3.919861 4.020413 3.521440 5.918926 13.354993 35 H 6.098594 5.154221 5.770771 8.113635 14.927378 36 H 6.247363 4.723499 4.200530 2.557020 9.740155 37 H 9.141925 8.793914 7.588544 3.349008 7.693119 38 H 11.076653 10.455952 9.340069 4.073714 5.636402 39 H 13.353253 12.526388 11.498982 5.823649 3.489639 40 H 12.631853 11.169222 10.528418 4.852834 3.496615 41 H 10.167180 8.757659 8.087184 2.460553 5.659610 42 H 4.222543 2.503422 2.053811 4.706777 11.884872 43 H 4.014990 3.254630 2.081934 4.513808 11.749504 11 12 13 14 15 11 C 0.000000 12 C 2.085133 0.000000 13 C 3.462496 2.526161 0.000000 14 C 4.256940 3.242049 1.549384 0.000000 15 C 3.951275 3.616562 2.529322 1.562887 0.000000 16 C 3.971914 3.679481 3.514041 2.561164 1.396005 17 C 4.306779 4.591356 4.637762 3.835644 2.404076 18 C 4.660887 5.357721 5.025112 4.368897 2.808868 19 C 4.592113 5.260985 4.353796 3.831830 2.394056 20 C 4.249714 4.482505 3.124598 2.576096 1.394756 21 C 5.610642 4.637056 2.498376 1.475658 2.479604 22 C 6.767210 5.501388 3.519277 2.569125 3.709009 23 C 8.756132 7.141635 5.536122 4.739633 5.969023 24 C 8.952103 7.576485 5.605718 4.795102 5.884395 25 C 10.306549 8.996367 6.922016 6.158965 7.161735 26 C 11.413197 9.958482 8.027664 7.293437 8.372485 27 C 12.677063 11.281764 9.266667 8.553707 9.573758 28 C 12.949812 11.735402 9.547965 8.845511 9.735742 29 C 11.990122 10.935897 8.642667 7.939779 8.719689 30 C 10.649295 9.567334 7.302739 6.566941 7.386277 31 C 14.317931 13.138982 10.917642 10.236199 11.088126 32 H 1.081104 3.127988 4.448715 5.203240 4.685539 33 H 3.146380 1.080411 2.855975 3.370137 4.046966 34 H 4.176800 3.452372 3.737351 2.774934 2.169749 35 H 5.381073 6.276267 6.087908 5.455137 3.893868 36 H 5.896477 5.263767 2.951109 2.194110 2.700659 37 H 9.583240 7.855125 6.436746 5.687527 6.936397 38 H 11.379359 9.780783 8.052823 7.331785 8.498080 39 H 13.543536 12.062738 10.139749 9.441179 10.505817 40 H 12.386360 11.485386 9.111973 8.438313 9.093764 41 H 9.946895 9.030532 6.684355 5.954949 6.644859 42 H 3.754305 3.346032 1.088808 2.180683 2.840241 43 H 4.134138 2.792957 1.093694 2.153906 3.466352 16 17 18 19 20 16 C 0.000000 17 C 1.388757 0.000000 18 C 2.433833 1.397951 0.000000 19 C 2.755999 2.364552 1.372759 0.000000 20 C 2.401684 2.748552 2.402129 1.365955 0.000000 21 C 3.617820 4.781299 5.099776 4.345872 3.045467 22 C 4.640096 5.861613 6.300829 5.632231 4.380887 23 C 6.649355 7.918548 8.536308 7.999148 6.785246 24 C 6.752212 7.924577 8.324393 7.627622 6.437458 25 C 8.069240 9.170930 9.461221 8.697354 7.561325 26 C 9.197549 10.340313 10.722916 10.019312 8.872364 27 C 10.433736 11.525592 11.824555 11.073042 9.967277 28 C 10.681744 11.679295 11.815210 10.974112 9.937333 29 C 9.731194 10.661505 10.685859 9.783750 8.788586 30 C 8.396668 9.372844 9.459311 8.580906 7.531567 31 C 12.043877 13.001976 13.081408 12.217241 11.222421 32 H 4.603898 4.634740 4.806498 4.837591 4.770906 33 H 4.051080 5.121990 6.045808 5.989961 5.111082 34 H 1.083195 2.134261 3.402061 3.837647 3.396497 35 H 3.405070 2.149643 1.088049 2.172847 3.401760 36 H 3.990048 4.938205 4.954286 3.980916 2.732349 37 H 7.520778 8.801912 9.496658 9.020931 7.817763 38 H 9.225961 10.429989 10.944632 10.328179 9.150486 39 H 11.317587 12.435583 12.794035 12.080193 10.963184 40 H 10.148595 10.985424 10.875324 9.914009 9.001413 41 H 7.718587 8.622457 8.598326 7.658129 6.649057 42 H 4.034310 4.977897 5.065546 4.147115 2.927170 43 H 4.368015 5.587543 6.074891 5.424528 4.159569 21 22 23 24 25 21 C 0.000000 22 C 1.382201 0.000000 23 C 3.804653 2.439109 0.000000 24 C 3.536900 2.229088 1.397941 0.000000 25 C 4.809213 3.603256 2.541903 1.465786 0.000000 26 C 6.029585 4.731981 3.006215 2.504130 1.402558 27 C 7.228034 5.988353 4.390159 3.773082 2.423680 28 C 7.427962 6.337137 5.210483 4.267608 2.801980 29 C 6.479246 5.548258 4.961048 3.755203 2.422978 30 C 5.113521 4.164772 3.789012 2.478369 1.403030 31 C 8.803864 7.746680 6.609977 5.692800 4.227183 32 H 6.521942 7.734801 9.788626 9.934181 11.267253 33 H 4.671583 5.287974 6.609765 7.222248 8.663783 34 H 3.915710 4.711912 6.430388 6.753897 8.132214 35 H 6.147620 7.325948 9.536183 9.294706 10.385578 36 H 1.084805 2.085074 4.469819 3.876763 4.929194 37 H 4.852025 3.502917 1.081503 2.232321 2.927058 38 H 6.207045 4.842918 2.692666 2.737462 2.164615 39 H 8.164482 6.879253 5.045061 4.650599 3.408281 40 H 6.962802 6.191603 5.909403 4.625533 3.407890 41 H 4.479408 3.770560 4.063406 2.666196 2.146695 42 H 2.690671 3.819531 5.972930 5.801764 6.990101 43 H 2.792404 3.426030 5.070468 5.289375 6.606020 26 27 28 29 30 26 C 0.000000 27 C 1.384513 0.000000 28 C 2.412655 1.403311 0.000000 29 C 2.788849 2.427558 1.403561 0.000000 30 C 2.416050 2.790236 2.413424 1.384203 0.000000 31 C 3.714907 2.450000 1.425204 2.452674 3.716952 32 H 12.407870 13.653927 13.874692 12.868832 11.543072 33 H 9.511139 10.863347 11.434472 10.745569 9.377584 34 H 9.147871 10.437054 10.822672 9.983838 8.630249 35 H 11.651343 12.717894 12.659294 11.507304 10.323504 36 H 6.259644 7.332024 7.325362 6.228006 4.928561 37 H 2.865653 4.197118 5.253312 5.291474 4.307266 38 H 1.085690 2.131693 3.390387 3.874477 3.406047 39 H 2.148602 1.084662 2.156969 3.408965 3.874873 40 H 3.873652 3.408783 2.156859 1.084831 2.148221 41 H 3.394031 3.874702 3.401360 2.148549 1.084575 42 H 8.177979 9.330357 9.463352 8.460429 7.175298 43 H 7.593363 8.850851 9.240866 8.452214 7.127641 31 32 33 34 35 31 C 0.000000 32 H 15.228032 0.000000 33 H 12.849004 4.161138 0.000000 34 H 12.210810 4.895155 3.572643 0.000000 35 H 13.891080 5.341965 6.992090 4.277529 0.000000 36 H 8.639105 6.706075 5.468962 4.527176 5.946914 37 H 6.579675 10.633811 7.215561 7.196783 10.488952 38 H 4.579691 12.406888 9.227830 9.050395 11.898420 39 H 2.669430 14.541029 11.577810 11.253996 13.692724 40 H 2.672973 13.212296 11.382334 10.500640 11.641656 41 H 4.598214 10.792555 8.952484 8.064933 9.442050 42 H 10.783770 4.597194 3.840384 4.488008 6.089114 43 H 10.614144 5.164541 2.777518 4.390751 7.145258 36 37 38 39 40 36 H 0.000000 37 H 5.548537 0.000000 38 H 6.610514 2.182991 0.000000 39 H 8.334727 4.639410 2.457740 0.000000 40 H 6.553443 6.319290 4.959248 4.302162 0.000000 41 H 4.114596 4.792999 4.297506 4.959358 2.484447 42 H 2.734097 6.933470 8.333228 10.254796 8.817699 43 H 3.407966 5.878874 7.527793 9.661079 9.007335 41 42 43 41 H 0.000000 42 H 6.456619 0.000000 43 H 6.640146 1.783661 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3460431 0.0570036 0.0542715 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2810.0498005363 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-28350.chk" B after Tr= -0.000011 0.000006 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36813027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1961 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2436 1995. Error on total polarization charges = 0.00474 SCF Done: E(RM06L) = -1754.60264451 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001468 0.000000388 0.000000813 2 9 0.000001640 -0.000003761 -0.000000423 3 9 -0.000001326 -0.000000340 -0.000000892 4 8 0.000001775 -0.000000382 0.000000751 5 1 0.000001737 -0.000001097 0.000000559 6 7 0.000002557 0.000000003 0.000001353 7 7 0.000000405 0.000000185 0.000000355 8 7 0.000001354 0.000000611 0.000000856 9 7 -0.000000554 0.000000516 -0.000000100 10 7 -0.000003428 0.000002037 -0.000001116 11 6 0.000001412 -0.000000114 0.000000668 12 6 0.000001810 0.000000190 0.000001201 13 6 0.000000657 0.000000769 0.000000538 14 6 0.000000573 -0.000000356 0.000000208 15 6 0.000000312 -0.000001169 -0.000000365 16 6 0.000001095 -0.000002173 -0.000000200 17 6 0.000000950 -0.000002783 -0.000000498 18 6 -0.000000049 -0.000003008 -0.000001040 19 6 -0.000000929 -0.000002269 -0.000001322 20 6 -0.000000586 -0.000001149 -0.000000668 21 6 -0.000000047 0.000000093 0.000000042 22 6 0.000000108 0.000000181 0.000000035 23 6 0.000000795 0.000000658 0.000000819 24 6 -0.000000173 0.000000768 0.000000129 25 6 -0.000000887 0.000001020 -0.000000112 26 6 -0.000000529 0.000001360 0.000000294 27 6 -0.000001146 0.000001549 -0.000000091 28 6 -0.000002212 0.000001588 -0.000000599 29 6 -0.000002566 0.000001196 -0.000000997 30 6 -0.000001930 0.000001032 -0.000000671 31 6 -0.000002885 0.000001799 -0.000000931 32 1 0.000001298 -0.000000365 0.000000613 33 1 0.000002684 0.000000421 0.000001570 34 1 0.000001932 -0.000002080 0.000000244 35 1 -0.000000179 -0.000003709 -0.000001372 36 1 -0.000000888 -0.000000028 -0.000000486 37 1 0.000001323 0.000000890 0.000001090 38 1 0.000000299 0.000001393 0.000000649 39 1 -0.000000875 0.000001866 0.000000195 40 1 -0.000003382 0.000001163 -0.000001415 41 1 -0.000002197 0.000000688 -0.000000931 42 1 -0.000000254 0.000001033 0.000000247 43 1 0.000000838 0.000001382 0.000001002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003761 RMS 0.000001317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000044 Search for a local minimum. Step number 24 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 DE= -7.28D-12 DEPred=-3.71D-12 R= 1.96D+00 Trust test= 1.96D+00 RLast= 2.37D-05 DXMaxT set to 6.31D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 0 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00122 0.00365 0.00618 0.00893 0.01125 Eigenvalues --- 0.01207 0.01542 0.01551 0.01642 0.01798 Eigenvalues --- 0.01822 0.01831 0.01995 0.02041 0.02047 Eigenvalues --- 0.02100 0.02119 0.02127 0.02137 0.02169 Eigenvalues --- 0.02173 0.02196 0.02205 0.02212 0.02215 Eigenvalues --- 0.02269 0.02305 0.02319 0.02445 0.02459 Eigenvalues --- 0.02483 0.03313 0.03748 0.04616 0.05158 Eigenvalues --- 0.05528 0.06336 0.06403 0.06997 0.07373 Eigenvalues --- 0.08249 0.08476 0.09335 0.12799 0.14783 Eigenvalues --- 0.15381 0.15713 0.15951 0.15987 0.15998 Eigenvalues --- 0.16003 0.16008 0.16011 0.16047 0.16101 Eigenvalues --- 0.16528 0.17316 0.20522 0.21481 0.22076 Eigenvalues --- 0.22540 0.22932 0.23350 0.23578 0.23723 Eigenvalues --- 0.23864 0.24381 0.24772 0.24867 0.24956 Eigenvalues --- 0.24994 0.25073 0.25251 0.26065 0.26113 Eigenvalues --- 0.26302 0.29101 0.32488 0.33722 0.34104 Eigenvalues --- 0.34257 0.34694 0.34861 0.35038 0.35089 Eigenvalues --- 0.35145 0.35190 0.35324 0.35482 0.35594 Eigenvalues --- 0.35832 0.36247 0.36322 0.37801 0.39457 Eigenvalues --- 0.40237 0.41384 0.41603 0.41693 0.42303 Eigenvalues --- 0.43596 0.43929 0.44592 0.45033 0.45284 Eigenvalues --- 0.46001 0.46407 0.46676 0.46961 0.49423 Eigenvalues --- 0.50029 0.50812 0.51220 0.51435 0.52721 Eigenvalues --- 0.53287 0.53942 0.54440 0.54951 0.56019 Eigenvalues --- 0.59162 0.66380 1.22528 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.15170965D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.22442819D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38441 0.00000 0.00000 0.00000 0.00000 3.38441 R2 3.20751 0.00000 0.00000 0.00000 0.00000 3.20751 R3 2.54329 -0.00000 0.00000 -0.00000 -0.00000 2.54329 R4 2.57898 -0.00000 0.00000 -0.00000 -0.00000 2.57898 R5 1.82647 0.00000 0.00000 0.00000 0.00000 1.82647 R6 2.68228 -0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57166 -0.00000 0.00000 -0.00000 -0.00000 2.57166 R8 2.49453 -0.00000 0.00000 -0.00000 -0.00000 2.49453 R9 2.57324 -0.00000 0.00000 0.00000 0.00000 2.57324 R10 2.50326 -0.00000 0.00000 -0.00000 -0.00000 2.50326 R11 2.55570 0.00000 0.00000 0.00000 0.00000 2.55570 R12 2.72362 -0.00000 0.00000 -0.00000 -0.00000 2.72362 R13 2.53577 0.00000 0.00000 0.00000 0.00000 2.53577 R14 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R15 2.20817 0.00000 0.00000 0.00000 0.00000 2.20817 R16 2.04299 -0.00000 0.00000 -0.00000 -0.00000 2.04299 R17 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R18 2.92791 -0.00000 0.00000 -0.00000 -0.00000 2.92791 R19 2.05755 -0.00000 0.00000 -0.00000 -0.00000 2.05755 R20 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 R21 2.95343 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.78859 0.00000 0.00000 0.00000 0.00000 2.78859 R23 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R24 2.63571 -0.00000 0.00000 0.00000 0.00000 2.63571 R25 2.62437 -0.00000 0.00000 -0.00000 -0.00000 2.62437 R26 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R27 2.64175 -0.00000 0.00000 -0.00000 -0.00000 2.64174 R28 2.59414 -0.00000 0.00000 -0.00000 -0.00000 2.59414 R29 2.05612 -0.00000 0.00000 -0.00000 -0.00000 2.05612 R30 2.58128 -0.00000 0.00000 -0.00000 -0.00000 2.58128 R31 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R32 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R33 2.64173 0.00000 0.00000 0.00000 0.00000 2.64173 R34 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R35 2.76994 0.00000 0.00000 0.00000 0.00000 2.76994 R36 2.65045 0.00000 0.00000 0.00000 0.00000 2.65045 R37 2.65134 0.00000 0.00000 0.00000 0.00000 2.65134 R38 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R39 2.05166 0.00000 0.00000 0.00000 0.00000 2.05166 R40 2.65187 0.00000 0.00000 0.00000 0.00000 2.65187 R41 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R42 2.65235 0.00000 0.00000 0.00000 0.00000 2.65235 R43 2.69325 -0.00000 0.00000 -0.00000 -0.00000 2.69325 R44 2.61576 -0.00000 0.00000 -0.00000 -0.00000 2.61576 R45 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R46 2.04955 -0.00000 0.00000 -0.00000 -0.00000 2.04955 A1 1.54789 0.00000 0.00000 0.00000 0.00000 1.54789 A2 1.88656 -0.00000 0.00000 -0.00000 -0.00000 1.88656 A3 1.78203 0.00000 0.00000 0.00000 0.00000 1.78203 A4 1.77346 0.00000 0.00000 0.00000 0.00000 1.77346 A5 1.91516 -0.00000 0.00000 -0.00000 -0.00000 1.91516 A6 2.10016 0.00000 0.00000 0.00000 0.00000 2.10016 A7 2.25870 -0.00000 0.00000 -0.00000 -0.00000 2.25870 A8 1.95590 0.00000 0.00000 0.00000 0.00000 1.95590 A9 2.02378 -0.00000 0.00000 -0.00000 -0.00000 2.02378 A10 2.14587 0.00000 0.00000 0.00000 0.00000 2.14587 A11 2.11350 -0.00000 0.00000 0.00000 0.00000 2.11350 A12 1.93017 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A13 2.21739 -0.00000 0.00000 -0.00000 -0.00000 2.21739 A14 2.13562 0.00000 0.00000 0.00000 0.00000 2.13562 A15 1.94831 -0.00000 0.00000 -0.00000 -0.00000 1.94831 A16 1.88010 0.00000 0.00000 0.00000 0.00000 1.88010 A17 1.91404 0.00000 0.00000 0.00000 0.00000 1.91405 A18 1.92470 0.00000 0.00000 -0.00000 -0.00000 1.92470 A19 1.88349 0.00000 0.00000 -0.00000 -0.00000 1.88349 A20 1.91326 -0.00000 0.00000 0.00000 0.00000 1.91326 A21 1.81942 -0.00000 0.00000 -0.00000 -0.00000 1.81942 A22 1.93770 0.00000 0.00000 0.00000 0.00000 1.93770 A23 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A24 1.89751 -0.00000 0.00000 -0.00000 -0.00000 1.89751 A25 1.94318 -0.00000 0.00000 0.00000 0.00000 1.94318 A26 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A27 2.09078 0.00000 0.00000 -0.00000 -0.00000 2.09078 A28 2.11263 -0.00000 0.00000 -0.00000 -0.00000 2.11263 A29 2.07283 -0.00000 0.00000 0.00000 0.00000 2.07283 A30 2.08353 -0.00000 0.00000 -0.00000 -0.00000 2.08353 A31 2.12270 0.00000 0.00000 0.00000 0.00000 2.12270 A32 2.07486 0.00000 0.00000 -0.00000 -0.00000 2.07486 A33 2.07049 -0.00000 0.00000 0.00000 0.00000 2.07049 A34 2.08754 -0.00000 0.00000 -0.00000 -0.00000 2.08754 A35 2.12416 0.00000 0.00000 0.00000 0.00000 2.12416 A36 2.04494 0.00000 0.00000 -0.00000 -0.00000 2.04494 A37 2.07996 0.00000 0.00000 0.00000 0.00000 2.07996 A38 2.15716 -0.00000 0.00000 -0.00000 -0.00000 2.15716 A39 2.13958 0.00000 0.00000 0.00000 0.00000 2.13958 A40 2.06785 0.00000 0.00000 0.00000 0.00000 2.06785 A41 2.11445 0.00000 0.00000 0.00000 0.00000 2.11445 A42 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A43 2.23430 0.00000 0.00000 0.00000 0.00000 2.23430 A44 2.04423 -0.00000 0.00000 -0.00000 -0.00000 2.04423 A45 2.00451 -0.00000 0.00000 -0.00000 -0.00000 2.00451 A46 1.96491 -0.00000 0.00000 -0.00000 -0.00000 1.96491 A47 2.18470 0.00000 0.00000 0.00000 0.00000 2.18470 A48 2.13225 -0.00000 0.00000 -0.00000 -0.00000 2.13225 A49 1.95022 -0.00000 0.00000 -0.00000 -0.00000 1.95022 A50 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A51 2.23308 0.00000 0.00000 0.00000 0.00000 2.23308 A52 2.00568 0.00000 0.00000 0.00000 0.00000 2.00568 A53 2.09347 0.00000 0.00000 -0.00000 -0.00000 2.09347 A54 2.18401 -0.00000 0.00000 -0.00000 -0.00000 2.18401 A55 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08564 0.00000 0.00000 -0.00000 -0.00000 2.08564 A57 2.07508 -0.00000 0.00000 -0.00000 -0.00000 2.07508 A58 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A59 2.10082 -0.00000 0.00000 -0.00000 -0.00000 2.10082 A60 2.07353 -0.00000 0.00000 -0.00000 -0.00000 2.07353 A61 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A62 2.10264 0.00000 0.00000 0.00000 0.00000 2.10264 A63 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A64 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A65 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A66 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A67 2.09315 0.00000 0.00000 0.00000 0.00000 2.09315 A68 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A69 2.10224 -0.00000 0.00000 -0.00000 -0.00000 2.10224 A70 2.10760 0.00000 0.00000 0.00000 0.00000 2.10760 A71 2.07245 -0.00000 0.00000 -0.00000 -0.00000 2.07245 A72 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A73 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 A74 3.14162 0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D2 3.07363 0.00000 0.00000 0.00000 0.00000 3.07363 D3 0.00450 -0.00000 0.00000 -0.00000 -0.00000 0.00449 D4 3.13703 -0.00000 0.00000 -0.00000 -0.00000 3.13703 D5 -2.98305 0.00000 0.00000 0.00000 0.00000 -2.98305 D6 -0.94293 -0.00000 0.00000 -0.00000 -0.00000 -0.94293 D7 1.19667 0.00000 0.00000 0.00000 0.00000 1.19667 D8 0.00418 0.00000 0.00000 0.00000 0.00000 0.00418 D9 3.13596 0.00000 0.00000 0.00000 0.00000 3.13596 D10 -0.01361 -0.00000 0.00000 -0.00000 -0.00000 -0.01362 D11 3.13111 0.00000 0.00000 0.00000 0.00000 3.13111 D12 -0.01478 -0.00000 0.00000 -0.00000 -0.00000 -0.01478 D13 -3.02453 -0.00000 0.00000 -0.00000 -0.00000 -3.02454 D14 0.00658 0.00000 0.00000 0.00000 0.00000 0.00658 D15 -3.12539 0.00000 0.00000 0.00000 0.00000 -3.12539 D16 0.01892 0.00000 0.00000 0.00000 0.00000 0.01893 D17 -3.12563 0.00000 0.00000 0.00000 0.00000 -3.12563 D18 3.01312 0.00000 0.00000 0.00000 0.00000 3.01312 D19 -0.13143 -0.00000 0.00000 -0.00000 -0.00000 -0.13143 D20 1.71302 -0.00000 0.00000 -0.00000 -0.00000 1.71302 D21 -0.40240 -0.00000 0.00000 -0.00000 -0.00000 -0.40241 D22 -2.48367 -0.00000 0.00000 -0.00000 -0.00000 -2.48367 D23 -1.26772 0.00000 0.00000 0.00000 0.00000 -1.26772 D24 2.90004 0.00000 0.00000 0.00000 0.00000 2.90004 D25 0.81878 -0.00000 0.00000 -0.00000 -0.00000 0.81878 D26 0.01880 -0.00000 0.00000 -0.00000 -0.00000 0.01880 D27 -3.07011 -0.00000 0.00000 -0.00000 -0.00000 -3.07011 D28 -0.01571 0.00000 0.00000 0.00000 0.00000 -0.01571 D29 3.13271 0.00000 0.00000 0.00000 0.00000 3.13271 D30 1.18977 -0.00000 0.00000 -0.00000 -0.00000 1.18976 D31 -0.87805 0.00000 0.00000 -0.00000 -0.00000 -0.87805 D32 -2.98162 -0.00000 0.00000 -0.00000 -0.00000 -2.98162 D33 -3.00411 -0.00000 0.00000 -0.00000 -0.00000 -3.00411 D34 1.21126 -0.00000 0.00000 -0.00000 -0.00000 1.21126 D35 -0.89231 -0.00000 0.00000 -0.00000 -0.00000 -0.89231 D36 -0.91469 -0.00000 0.00000 -0.00000 -0.00000 -0.91469 D37 -2.98251 0.00000 0.00000 -0.00000 -0.00000 -2.98251 D38 1.19710 -0.00000 0.00000 -0.00000 -0.00000 1.19710 D39 -0.09322 0.00000 0.00000 -0.00000 -0.00000 -0.09322 D40 -3.10680 0.00000 0.00000 0.00000 0.00000 -3.10680 D41 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 D42 -1.11513 0.00000 0.00000 -0.00000 -0.00000 -1.11513 D43 -2.25987 -0.00000 0.00000 -0.00000 -0.00000 -2.25988 D44 1.00973 -0.00000 0.00000 -0.00000 -0.00000 1.00973 D45 0.21472 -0.00000 0.00000 -0.00000 -0.00000 0.21472 D46 -2.94633 -0.00000 0.00000 -0.00000 -0.00000 -2.94633 D47 -1.81529 -0.00000 0.00000 -0.00000 -0.00000 -1.81529 D48 1.30685 -0.00000 0.00000 -0.00000 -0.00000 1.30685 D49 2.37081 0.00000 0.00000 -0.00000 -0.00000 2.37081 D50 -0.79024 0.00000 0.00000 0.00000 0.00000 -0.79024 D51 -3.03402 0.00000 0.00000 0.00000 0.00000 -3.03402 D52 0.03723 -0.00000 0.00000 -0.00000 -0.00000 0.03723 D53 -0.01752 -0.00000 0.00000 -0.00000 -0.00000 -0.01752 D54 3.05372 -0.00000 0.00000 -0.00000 -0.00000 3.05372 D55 -0.00912 0.00000 0.00000 0.00000 0.00000 -0.00912 D56 3.06704 -0.00000 0.00000 -0.00000 -0.00000 3.06704 D57 -3.02400 0.00000 0.00000 0.00000 0.00000 -3.02399 D58 0.05217 -0.00000 0.00000 -0.00000 -0.00000 0.05217 D59 -3.13560 0.00000 0.00000 0.00000 0.00000 -3.13560 D60 -0.04221 0.00000 0.00000 0.00000 0.00000 -0.04221 D61 0.07440 0.00000 0.00000 0.00000 0.00000 0.07441 D62 -3.11540 0.00000 0.00000 0.00000 0.00000 -3.11540 D63 -3.12454 -0.00000 0.00000 -0.00000 -0.00000 -3.12454 D64 0.06644 -0.00000 0.00000 -0.00000 -0.00000 0.06644 D65 0.06573 -0.00000 0.00000 -0.00000 -0.00000 0.06573 D66 -3.02648 -0.00000 0.00000 -0.00000 -0.00000 -3.02648 D67 -0.03045 -0.00000 0.00000 -0.00000 -0.00000 -0.03045 D68 3.05937 0.00000 0.00000 0.00000 0.00000 3.05937 D69 3.04635 -0.00000 0.00000 -0.00000 -0.00000 3.04635 D70 -0.02804 0.00000 0.00000 0.00000 0.00000 -0.02804 D71 0.03904 0.00000 0.00000 0.00000 0.00000 0.03904 D72 3.12112 -0.00000 0.00000 0.00000 0.00000 3.12112 D73 -3.08347 0.00000 0.00000 0.00000 0.00000 -3.08347 D74 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D75 0.00522 0.00000 0.00000 0.00000 0.00000 0.00522 D76 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D77 -3.12646 -0.00000 0.00000 -0.00000 -0.00000 -3.12646 D78 0.00790 -0.00000 0.00000 -0.00000 -0.00000 0.00790 D79 -3.10800 -0.00000 0.00000 -0.00000 -0.00000 -3.10800 D80 0.03195 -0.00000 0.00000 -0.00000 -0.00000 0.03195 D81 0.04116 -0.00000 0.00000 -0.00000 -0.00000 0.04116 D82 -3.10207 -0.00000 0.00000 -0.00000 -0.00000 -3.10208 D83 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D84 0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D85 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 D86 -3.13624 0.00000 0.00000 -0.00000 -0.00000 -3.13624 D87 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D88 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D89 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D90 3.14018 -0.00000 0.00000 -0.00000 -0.00000 3.14018 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14073 -0.00000 0.00000 -0.00000 -0.00000 -3.14073 D93 3.13714 -0.00000 0.00000 0.00000 0.00000 3.13714 D94 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D95 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 D96 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D97 3.13975 -0.00000 0.00000 0.00000 0.00000 3.13975 D98 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D99 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D102 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D103 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 -3.14115 0.00000 0.00000 -0.00000 -0.00000 -3.14115 D105 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D106 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.232673D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.206913 5.350562 7.782783 2 9 0 0.041800 7.359959 1.085098 3 9 0 2.843913 10.170931 4.826218 4 8 0 2.578982 5.935250 5.058045 5 1 0 1.627484 5.765687 5.066746 6 7 0 4.917504 6.183170 1.624226 7 7 0 4.778960 8.223171 2.626118 8 7 0 4.642671 7.223009 3.540079 9 7 0 1.786868 7.728807 8.793361 10 7 0 0.043601 9.114053 16.068957 11 6 0 4.944592 7.538469 1.504293 12 6 0 4.714664 6.023879 2.918836 13 6 0 4.293808 7.526969 4.905061 14 6 0 2.777946 7.336711 5.163045 15 6 0 1.981105 8.100566 4.056616 16 6 0 1.298785 7.382797 3.072706 17 6 0 0.701699 8.066308 2.021541 18 6 0 0.722311 9.462107 1.946787 19 6 0 1.427306 10.131340 2.916104 20 6 0 2.060457 9.488297 3.941506 21 6 0 2.390107 7.853457 6.489740 22 6 0 2.107934 7.132647 7.634856 23 6 0 1.826142 5.505175 9.429622 24 6 0 1.639198 6.841623 9.794584 25 6 0 1.298460 7.308487 11.141605 26 6 0 1.175304 6.418681 12.218752 27 6 0 0.852901 6.877406 13.484653 28 6 0 0.646285 8.248729 13.699281 29 6 0 0.768432 9.147183 12.627906 30 6 0 1.091021 8.677782 11.366313 31 6 0 0.315076 8.725039 15.001063 32 1 0 5.100044 8.042264 0.560464 33 1 0 4.616572 5.089431 3.452194 34 1 0 1.276761 6.299826 3.072214 35 1 0 0.151046 9.959905 1.165951 36 1 0 2.330006 8.930686 6.602736 37 1 0 1.746363 4.627274 10.056180 38 1 0 1.335559 5.354828 12.072948 39 1 0 0.759914 6.184258 14.313743 40 1 0 0.608832 10.206965 12.795981 41 1 0 1.188176 9.363827 10.531923 42 1 0 4.583062 8.558537 5.099229 43 1 0 4.836435 6.859947 5.580935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.320135 0.000000 3 F 5.690607 5.454299 0.000000 4 O 2.811492 4.924571 4.250286 0.000000 5 H 2.808010 4.572704 4.576432 0.966528 0.000000 6 N 6.779997 5.044599 5.518584 4.161882 4.780112 7 N 6.438828 5.055746 3.518325 3.998594 4.682702 8 N 5.238274 5.216676 3.685096 2.867291 3.680469 9 N 2.617968 7.911929 4.776981 4.218634 4.215080 10 N 9.354383 15.086182 11.634343 11.737680 11.609000 11 C 7.190359 4.923918 4.730528 4.560217 5.180447 12 C 5.513633 5.194551 4.933138 3.024105 3.769729 13 C 4.168112 5.718355 3.016447 2.344696 3.199615 14 C 3.336749 4.910875 2.854927 1.419403 1.949603 15 C 4.636575 3.624820 2.371316 2.459453 2.568476 16 C 5.209559 2.351833 3.638120 2.770536 2.588298 17 C 6.544681 1.345853 4.109104 4.157639 3.927239 18 C 7.291618 2.371630 3.646197 5.056271 4.921078 19 C 6.866454 3.598994 2.378419 4.849891 4.870755 20 C 5.647806 4.094370 1.364738 3.760276 3.912985 21 C 2.823120 5.913395 2.888587 2.401030 2.639184 22 C 1.790951 6.871674 4.202534 2.880208 2.948660 23 C 1.697342 8.732421 6.632984 4.456727 4.375159 24 C 2.567666 8.869921 6.100844 4.913197 4.848734 25 C 3.992549 10.134850 7.103952 6.366727 6.276336 26 C 4.677918 11.230721 8.456548 7.312984 7.195975 27 C 6.056065 12.435421 9.475228 8.653019 8.526257 28 C 6.770516 12.659894 9.341075 9.151965 9.035978 29 C 6.321296 11.702930 8.137692 8.420059 8.327282 30 C 5.015706 10.418297 6.933612 7.037738 6.960793 31 C 8.189610 13.985428 10.583624 10.572218 10.448484 32 H 8.232700 5.130947 5.274278 5.569874 6.127646 33 H 4.962725 5.629119 5.554449 2.728725 3.463921 34 H 4.894461 2.568587 4.529674 2.402545 2.094390 35 H 8.321965 2.603496 4.549024 6.102550 5.915026 36 H 3.771598 6.176358 2.226730 3.379452 3.587481 37 H 2.429729 9.531705 7.699952 5.233106 5.119039 38 H 4.377761 11.243985 8.830917 7.147856 7.024307 39 H 6.741091 13.300188 10.499989 9.436046 9.297034 40 H 7.160354 12.065311 8.277319 9.055644 8.972383 41 H 4.970100 9.724822 5.995662 6.607028 6.558030 42 H 4.810265 6.178423 2.387256 3.301465 4.066511 43 H 3.747101 6.591744 3.937304 2.494909 3.429163 6 7 8 9 10 6 N 0.000000 7 N 2.276969 0.000000 8 N 2.197109 1.361698 0.000000 9 N 7.974106 6.872546 6.000701 0.000000 10 N 15.524022 14.280309 13.479625 7.608692 0.000000 11 C 1.360865 1.324667 2.082089 7.945940 15.447706 12 C 1.320050 2.219618 1.352419 6.781505 14.293135 13 C 3.599815 2.431800 1.441275 4.630806 12.050547 14 C 4.293204 3.350503 2.474702 3.783539 11.383080 15 C 4.267946 3.144734 2.849711 4.755280 12.209726 16 C 4.078275 3.607948 3.380170 5.751855 13.171002 17 C 4.634337 4.124825 4.306782 6.866516 14.101800 18 C 5.334333 4.295679 4.787626 7.142352 14.142754 19 C 5.425723 3.867659 4.380218 6.359528 13.264504 20 C 4.945338 3.274301 3.458396 5.168284 12.299709 21 C 5.731564 4.557509 3.764574 2.384555 9.942665 22 C 6.702452 5.780232 4.816665 1.341873 8.906262 23 C 8.422612 7.899006 6.750593 2.313203 7.764163 24 C 8.828114 7.946929 6.948751 1.345864 6.861314 25 C 10.244234 9.244677 8.305075 2.435049 5.395696 26 C 11.238483 10.404862 9.380243 3.718030 4.834239 27 C 12.556779 11.624663 10.647833 4.858539 3.512291 28 C 12.973696 11.819247 10.965063 5.063527 2.593719 29 C 12.127701 10.815447 10.064829 4.213400 3.516719 30 C 10.759801 9.497293 8.716681 2.829283 4.837591 31 C 14.373003 13.165006 12.342542 6.457106 1.168516 32 H 2.149683 2.098273 3.123855 8.880089 16.347162 33 H 2.151347 3.244858 2.135547 6.595574 14.010438 34 H 3.919858 4.020405 3.521437 5.918929 13.354995 35 H 6.098595 5.154214 5.770770 8.113636 14.927378 36 H 6.247363 4.723499 4.200530 2.557020 9.740155 37 H 9.141925 8.793914 7.588545 3.349008 7.693119 38 H 11.076654 10.455955 9.340072 4.073714 5.636402 39 H 13.353255 12.526391 11.498985 5.823649 3.489639 40 H 12.631852 11.169221 10.528417 4.852834 3.496615 41 H 10.167179 8.757658 8.087183 2.460553 5.659610 42 H 4.222543 2.503423 2.053811 4.706778 11.884874 43 H 4.014990 3.254631 2.081935 4.513807 11.749505 11 12 13 14 15 11 C 0.000000 12 C 2.085133 0.000000 13 C 3.462496 2.526161 0.000000 14 C 4.256939 3.242048 1.549384 0.000000 15 C 3.951274 3.616561 2.529322 1.562887 0.000000 16 C 3.971910 3.679479 3.514040 2.561164 1.396005 17 C 4.306774 4.591355 4.637761 3.835644 2.404076 18 C 4.660884 5.357720 5.025111 4.368897 2.808867 19 C 4.592112 5.260985 4.353796 3.831831 2.394056 20 C 4.249714 4.482506 3.124597 2.576097 1.394756 21 C 5.610642 4.637055 2.498376 1.475658 2.479605 22 C 6.767210 5.501386 3.519278 2.569126 3.709010 23 C 8.756132 7.141635 5.536124 4.739634 5.969025 24 C 8.952103 7.576484 5.605719 4.795103 5.884396 25 C 10.306550 8.996366 6.922018 6.158966 7.161736 26 C 11.413198 9.958483 8.027668 7.293438 8.372486 27 C 12.677065 11.281765 9.266670 8.553708 9.573758 28 C 12.949813 11.735402 9.547967 8.845512 9.735742 29 C 11.990123 10.935896 8.642668 7.939780 8.719690 30 C 10.649295 9.567333 7.302739 6.566942 7.386278 31 C 14.317932 13.138982 10.917643 10.236199 11.088126 32 H 1.081104 3.127988 4.448715 5.203239 4.685537 33 H 3.146380 1.080411 2.855975 3.370137 4.046967 34 H 4.176793 3.452368 3.737349 2.774935 2.169749 35 H 5.381070 6.276266 6.087906 5.455137 3.893867 36 H 5.896478 5.263767 2.951108 2.194110 2.700659 37 H 9.583240 7.855125 6.436748 5.687528 6.936398 38 H 11.379362 9.780784 8.052827 7.331787 8.498081 39 H 13.543539 12.062740 10.139752 9.441180 10.505818 40 H 12.386360 11.485384 9.111972 8.438312 9.093764 41 H 9.946894 9.030530 6.684353 5.954949 6.644860 42 H 3.754306 3.346032 1.088808 2.180683 2.840240 43 H 4.134138 2.792957 1.093694 2.153906 3.466352 16 17 18 19 20 16 C 0.000000 17 C 1.388757 0.000000 18 C 2.433833 1.397951 0.000000 19 C 2.755998 2.364552 1.372759 0.000000 20 C 2.401684 2.748552 2.402129 1.365955 0.000000 21 C 3.617821 4.781300 5.099777 4.345873 3.045467 22 C 4.640098 5.861614 6.300831 5.632232 4.380888 23 C 6.649357 7.918550 8.536309 7.999149 6.785247 24 C 6.752214 7.924579 8.324394 7.627622 6.437458 25 C 8.069241 9.170931 9.461222 8.697354 7.561326 26 C 9.197550 10.340314 10.722916 10.019312 8.872364 27 C 10.433737 11.525593 11.824555 11.073042 9.967277 28 C 10.681746 11.679296 11.815210 10.974112 9.937333 29 C 9.731196 10.661506 10.685861 9.783751 8.788586 30 C 8.396670 9.372846 9.459313 8.580906 7.531567 31 C 12.043878 13.001976 13.081408 12.217241 11.222421 32 H 4.603893 4.634735 4.806495 4.837591 4.770906 33 H 4.051080 5.121991 6.045809 5.989963 5.111083 34 H 1.083195 2.134260 3.402061 3.837646 3.396497 35 H 3.405070 2.149643 1.088049 2.172847 3.401759 36 H 3.990049 4.938206 4.954287 3.980916 2.732350 37 H 7.520780 8.801914 9.496660 9.020932 7.817764 38 H 9.225961 10.429989 10.944631 10.328179 9.150486 39 H 11.317588 12.435584 12.794035 12.080193 10.963184 40 H 10.148597 10.985426 10.875326 9.914010 9.001413 41 H 7.718590 8.622460 8.598329 7.658130 6.649057 42 H 4.034308 4.977895 5.065544 4.147113 2.927169 43 H 4.368015 5.587543 6.074890 5.424527 4.159568 21 22 23 24 25 21 C 0.000000 22 C 1.382201 0.000000 23 C 3.804653 2.439109 0.000000 24 C 3.536900 2.229088 1.397941 0.000000 25 C 4.809213 3.603257 2.541903 1.465787 0.000000 26 C 6.029586 4.731982 3.006216 2.504130 1.402558 27 C 7.228034 5.988354 4.390159 3.773083 2.423680 28 C 7.427963 6.337137 5.210484 4.267608 2.801980 29 C 6.479246 5.548258 4.961048 3.755203 2.422978 30 C 5.113521 4.164773 3.789012 2.478369 1.403030 31 C 8.803864 7.746680 6.609977 5.692800 4.227183 32 H 6.521942 7.734801 9.788626 9.934182 11.267254 33 H 4.671582 5.287973 6.609764 7.222247 8.663782 34 H 3.915711 4.711914 6.430391 6.753900 8.132216 35 H 6.147621 7.325949 9.536185 9.294707 10.385579 36 H 1.084805 2.085074 4.469820 3.876763 4.929194 37 H 4.852026 3.502918 1.081503 2.232321 2.927058 38 H 6.207046 4.842919 2.692666 2.737462 2.164615 39 H 8.164483 6.879254 5.045061 4.650599 3.408282 40 H 6.962801 6.191603 5.909403 4.625533 3.407890 41 H 4.479408 3.770559 4.063406 2.666196 2.146695 42 H 2.690671 3.819533 5.972933 5.801766 6.990103 43 H 2.792403 3.426029 5.070470 5.289377 6.606021 26 27 28 29 30 26 C 0.000000 27 C 1.384513 0.000000 28 C 2.412655 1.403311 0.000000 29 C 2.788849 2.427558 1.403561 0.000000 30 C 2.416050 2.790237 2.413424 1.384203 0.000000 31 C 3.714907 2.450000 1.425204 2.452674 3.716952 32 H 12.407872 13.653929 13.874693 12.868833 11.543073 33 H 9.511139 10.863347 11.434471 10.745568 9.377583 34 H 9.147873 10.437056 10.822674 9.983841 8.630252 35 H 11.651343 12.717894 12.659295 11.507306 10.323506 36 H 6.259644 7.332024 7.325362 6.228006 4.928561 37 H 2.865653 4.197118 5.253313 5.291475 4.307266 38 H 1.085690 2.131693 3.390387 3.874477 3.406047 39 H 2.148602 1.084662 2.156969 3.408965 3.874873 40 H 3.873652 3.408783 2.156859 1.084831 2.148221 41 H 3.394031 3.874702 3.401360 2.148549 1.084575 42 H 8.177983 9.330361 9.463355 8.460430 7.175299 43 H 7.593367 8.850854 9.240867 8.452213 7.127640 31 32 33 34 35 31 C 0.000000 32 H 15.228033 0.000000 33 H 12.849003 4.161138 0.000000 34 H 12.210812 4.895147 3.572643 0.000000 35 H 13.891081 5.341961 6.992092 4.277529 0.000000 36 H 8.639105 6.706076 5.468962 4.527177 5.946914 37 H 6.579676 10.633811 7.215561 7.196786 10.488954 38 H 4.579691 12.406891 9.227832 9.050397 11.898419 39 H 2.669430 14.541032 11.577811 11.253998 13.692723 40 H 2.672973 13.212297 11.382332 10.500643 11.641658 41 H 4.598214 10.792555 8.952482 8.064937 9.442053 42 H 10.783772 4.597195 3.840384 4.488006 6.089111 43 H 10.614145 5.164541 2.777518 4.390751 7.145257 36 37 38 39 40 36 H 0.000000 37 H 5.548537 0.000000 38 H 6.610515 2.182991 0.000000 39 H 8.334728 4.639411 2.457740 0.000000 40 H 6.553442 6.319291 4.959248 4.302162 0.000000 41 H 4.114596 4.792999 4.297506 4.959358 2.484447 42 H 2.734097 6.933473 8.333233 10.254801 8.817698 43 H 3.407965 5.878877 7.527798 9.661083 9.007333 41 42 43 41 H 0.000000 42 H 6.456617 0.000000 43 H 6.640143 1.783661 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3460433 0.0570036 0.0542715 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2810.0498017700 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-28350.chk" B after Tr= 0.000004 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36813027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 571. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 1905 40. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 571. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2832 1366. Error on total polarization charges = 0.00474 SCF Done: E(RM06L) = -1754.60264451 A.U. after 4 cycles NFock= 4 Conv=0.88D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001298 0.000000408 0.000001022 2 9 0.000001601 -0.000003872 -0.000000534 3 9 -0.000001324 -0.000000271 -0.000000756 4 8 0.000001620 -0.000000413 0.000000786 5 1 0.000001773 -0.000001110 0.000000549 6 7 0.000002195 -0.000000122 0.000001212 7 7 0.000000802 0.000000276 0.000000478 8 7 0.000000978 0.000000504 0.000000707 9 7 -0.000000634 0.000000366 -0.000000018 10 7 -0.000003411 0.000002016 -0.000001166 11 6 0.000001402 -0.000000140 0.000000797 12 6 0.000002394 0.000000270 0.000001261 13 6 0.000000562 0.000000789 0.000000543 14 6 0.000000503 -0.000000243 0.000000270 15 6 0.000000425 -0.000001369 -0.000000151 16 6 0.000001119 -0.000002146 -0.000000097 17 6 0.000000906 -0.000002978 -0.000000516 18 6 -0.000000190 -0.000003181 -0.000001228 19 6 -0.000000801 -0.000001495 -0.000001150 20 6 -0.000000489 -0.000001437 -0.000000691 21 6 -0.000000087 -0.000000042 0.000000023 22 6 0.000000213 0.000000171 0.000000179 23 6 0.000000906 0.000000799 0.000000612 24 6 -0.000000186 0.000000755 0.000000072 25 6 -0.000000858 0.000000985 -0.000000130 26 6 -0.000000505 0.000001370 0.000000155 27 6 -0.000001149 0.000001584 -0.000000108 28 6 -0.000002188 0.000001531 -0.000000657 29 6 -0.000002574 0.000001216 -0.000000968 30 6 -0.000001913 0.000000910 -0.000000705 31 6 -0.000002906 0.000001823 -0.000000887 32 1 0.000001282 -0.000000337 0.000000553 33 1 0.000002695 0.000000432 0.000001588 34 1 0.000001901 -0.000002169 0.000000291 35 1 -0.000000276 -0.000003615 -0.000001500 36 1 -0.000000897 0.000000017 -0.000000485 37 1 0.000001350 0.000001044 0.000000954 38 1 0.000000284 0.000001473 0.000000671 39 1 -0.000000870 0.000001882 0.000000173 40 1 -0.000003384 0.000001161 -0.000001411 41 1 -0.000002208 0.000000695 -0.000000909 42 1 -0.000000217 0.000001062 0.000000254 43 1 0.000000857 0.000001401 0.000000916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003872 RMS 0.000001317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000375 RMS 0.000000060 Search for a local minimum. Step number 25 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 25 DE= -1.36D-11 DEPred=-2.23D-12 R= 6.11D+00 Trust test= 6.11D+00 RLast= 1.37D-05 DXMaxT set to 6.31D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 0 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00121 0.00366 0.00617 0.00885 0.01122 Eigenvalues --- 0.01184 0.01539 0.01551 0.01636 0.01798 Eigenvalues --- 0.01822 0.01831 0.01996 0.02041 0.02047 Eigenvalues --- 0.02098 0.02119 0.02127 0.02134 0.02169 Eigenvalues --- 0.02173 0.02196 0.02205 0.02212 0.02216 Eigenvalues --- 0.02268 0.02308 0.02314 0.02445 0.02459 Eigenvalues --- 0.02486 0.03367 0.03781 0.04628 0.05164 Eigenvalues --- 0.05527 0.06359 0.06403 0.06999 0.07351 Eigenvalues --- 0.08249 0.08465 0.09342 0.12797 0.14667 Eigenvalues --- 0.15369 0.15741 0.15948 0.15985 0.15999 Eigenvalues --- 0.16002 0.16009 0.16011 0.16047 0.16094 Eigenvalues --- 0.16420 0.17281 0.20488 0.21599 0.22080 Eigenvalues --- 0.22551 0.22927 0.23334 0.23578 0.23721 Eigenvalues --- 0.23845 0.24366 0.24785 0.24885 0.24952 Eigenvalues --- 0.24998 0.25087 0.25267 0.26072 0.26101 Eigenvalues --- 0.26285 0.29221 0.32536 0.33788 0.34076 Eigenvalues --- 0.34231 0.34710 0.34872 0.35036 0.35090 Eigenvalues --- 0.35145 0.35190 0.35323 0.35490 0.35607 Eigenvalues --- 0.35867 0.36277 0.36328 0.37791 0.39552 Eigenvalues --- 0.40275 0.41387 0.41583 0.41689 0.42302 Eigenvalues --- 0.43596 0.43795 0.44638 0.45061 0.45286 Eigenvalues --- 0.46041 0.46389 0.46663 0.46918 0.49581 Eigenvalues --- 0.50064 0.50850 0.51156 0.51452 0.52682 Eigenvalues --- 0.53300 0.53896 0.54457 0.54905 0.55971 Eigenvalues --- 0.59184 0.66352 1.22522 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.79118548D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.21458883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38441 -0.00000 0.00000 -0.00000 -0.00000 3.38441 R2 3.20751 -0.00000 0.00000 -0.00000 -0.00000 3.20751 R3 2.54329 0.00000 0.00000 0.00000 0.00000 2.54329 R4 2.57898 0.00000 0.00000 0.00000 0.00000 2.57898 R5 1.82647 0.00000 0.00000 -0.00000 -0.00000 1.82647 R6 2.68228 0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57166 0.00000 0.00000 0.00000 0.00000 2.57166 R8 2.49453 -0.00000 0.00000 0.00000 0.00000 2.49453 R9 2.57324 -0.00000 0.00000 -0.00000 -0.00000 2.57324 R10 2.50326 0.00000 0.00000 0.00000 0.00000 2.50326 R11 2.55570 0.00000 0.00000 -0.00000 -0.00000 2.55570 R12 2.72362 0.00000 0.00000 0.00000 0.00000 2.72362 R13 2.53577 -0.00000 0.00000 0.00000 0.00000 2.53577 R14 2.54331 -0.00000 0.00000 -0.00000 -0.00000 2.54331 R15 2.20817 -0.00000 0.00000 -0.00000 -0.00000 2.20817 R16 2.04299 0.00000 0.00000 0.00000 0.00000 2.04299 R17 2.04168 -0.00000 0.00000 0.00000 0.00000 2.04168 R18 2.92791 0.00000 0.00000 0.00000 0.00000 2.92791 R19 2.05755 0.00000 0.00000 0.00000 0.00000 2.05755 R20 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95343 R22 2.78859 -0.00000 0.00000 -0.00000 -0.00000 2.78859 R23 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R24 2.63571 0.00000 0.00000 0.00000 0.00000 2.63571 R25 2.62437 0.00000 0.00000 0.00000 0.00000 2.62437 R26 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R27 2.64174 0.00000 0.00000 0.00000 0.00000 2.64174 R28 2.59414 0.00000 0.00000 0.00000 0.00000 2.59414 R29 2.05612 0.00000 0.00000 0.00000 0.00000 2.05612 R30 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R31 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R32 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R33 2.64173 -0.00000 0.00000 -0.00000 -0.00000 2.64173 R34 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R35 2.76994 -0.00000 0.00000 -0.00000 -0.00000 2.76993 R36 2.65045 -0.00000 0.00000 -0.00000 -0.00000 2.65045 R37 2.65134 -0.00000 0.00000 -0.00000 -0.00000 2.65134 R38 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R39 2.05166 -0.00000 0.00000 -0.00000 -0.00000 2.05166 R40 2.65187 -0.00000 0.00000 -0.00000 -0.00000 2.65187 R41 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R42 2.65235 -0.00000 0.00000 -0.00000 -0.00000 2.65235 R43 2.69325 -0.00000 0.00000 0.00000 0.00000 2.69325 R44 2.61576 -0.00000 0.00000 -0.00000 -0.00000 2.61576 R45 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R46 2.04955 -0.00000 0.00000 -0.00000 -0.00000 2.04955 A1 1.54789 -0.00000 0.00000 -0.00000 -0.00000 1.54789 A2 1.88656 0.00000 0.00000 0.00000 0.00000 1.88656 A3 1.78203 -0.00000 0.00000 -0.00000 -0.00000 1.78203 A4 1.77346 -0.00000 0.00000 -0.00000 -0.00000 1.77346 A5 1.91516 0.00000 0.00000 0.00000 0.00000 1.91516 A6 2.10016 -0.00000 0.00000 0.00000 0.00000 2.10016 A7 2.25870 -0.00000 0.00000 -0.00000 -0.00000 2.25870 A8 1.95590 -0.00000 0.00000 -0.00000 -0.00000 1.95590 A9 2.02378 0.00000 0.00000 0.00000 0.00000 2.02378 A10 2.14587 -0.00000 0.00000 -0.00000 -0.00000 2.14587 A11 2.11350 -0.00000 0.00000 -0.00000 -0.00000 2.11350 A12 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A13 2.21739 -0.00000 0.00000 0.00000 0.00000 2.21739 A14 2.13562 -0.00000 0.00000 -0.00000 -0.00000 2.13562 A15 1.94831 0.00000 0.00000 0.00000 0.00000 1.94831 A16 1.88010 -0.00000 0.00000 0.00000 0.00000 1.88010 A17 1.91405 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A18 1.92470 -0.00000 0.00000 0.00000 0.00000 1.92470 A19 1.88349 -0.00000 0.00000 -0.00000 -0.00000 1.88349 A20 1.91326 0.00000 0.00000 0.00000 0.00000 1.91326 A21 1.81942 0.00000 0.00000 0.00000 0.00000 1.81942 A22 1.93770 -0.00000 0.00000 -0.00000 -0.00000 1.93770 A23 1.95565 -0.00000 0.00000 -0.00000 -0.00000 1.95565 A24 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A25 1.94318 -0.00000 0.00000 -0.00000 -0.00000 1.94318 A26 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A27 2.09078 -0.00000 0.00000 0.00000 0.00000 2.09078 A28 2.11263 0.00000 0.00000 0.00000 0.00000 2.11263 A29 2.07283 0.00000 0.00000 -0.00000 -0.00000 2.07283 A30 2.08353 0.00000 0.00000 -0.00000 -0.00000 2.08353 A31 2.12270 -0.00000 0.00000 0.00000 0.00000 2.12270 A32 2.07486 0.00000 0.00000 0.00000 0.00000 2.07486 A33 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A34 2.08754 0.00000 0.00000 0.00000 0.00000 2.08754 A35 2.12416 0.00000 0.00000 0.00000 0.00000 2.12416 A36 2.04494 0.00000 0.00000 0.00000 0.00000 2.04494 A37 2.07996 -0.00000 0.00000 -0.00000 -0.00000 2.07996 A38 2.15716 -0.00000 0.00000 -0.00000 -0.00000 2.15716 A39 2.13958 -0.00000 0.00000 -0.00000 -0.00000 2.13958 A40 2.06785 -0.00000 0.00000 -0.00000 -0.00000 2.06785 A41 2.11445 -0.00000 0.00000 -0.00000 -0.00000 2.11445 A42 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A43 2.23430 -0.00000 0.00000 -0.00000 -0.00000 2.23430 A44 2.04423 0.00000 0.00000 0.00000 0.00000 2.04423 A45 2.00451 0.00000 0.00000 0.00000 0.00000 2.00451 A46 1.96491 0.00000 0.00000 0.00000 0.00000 1.96491 A47 2.18470 -0.00000 0.00000 -0.00000 -0.00000 2.18470 A48 2.13225 -0.00000 0.00000 -0.00000 -0.00000 2.13225 A49 1.95022 0.00000 0.00000 0.00000 0.00000 1.95022 A50 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A51 2.23308 -0.00000 0.00000 -0.00000 -0.00000 2.23308 A52 2.00568 0.00000 0.00000 -0.00000 -0.00000 2.00568 A53 2.09347 -0.00000 0.00000 0.00000 0.00000 2.09347 A54 2.18401 -0.00000 0.00000 -0.00000 -0.00000 2.18401 A55 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A57 2.07508 0.00000 0.00000 0.00000 0.00000 2.07508 A58 2.10882 0.00000 0.00000 -0.00000 -0.00000 2.10882 A59 2.10082 0.00000 0.00000 0.00000 0.00000 2.10082 A60 2.07353 -0.00000 0.00000 -0.00000 -0.00000 2.07353 A61 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A62 2.10264 0.00000 0.00000 0.00000 0.00000 2.10264 A63 2.08857 -0.00000 0.00000 0.00000 0.00000 2.08857 A64 2.08975 -0.00000 0.00000 0.00000 0.00000 2.08975 A65 2.09497 0.00000 0.00000 -0.00000 -0.00000 2.09497 A66 2.09846 -0.00000 0.00000 -0.00000 -0.00000 2.09846 A67 2.09315 -0.00000 0.00000 -0.00000 -0.00000 2.09315 A68 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A69 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A70 2.10760 -0.00000 0.00000 -0.00000 -0.00000 2.10760 A71 2.07245 0.00000 0.00000 0.00000 0.00000 2.07245 A72 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A73 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 A74 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D2 3.07363 -0.00000 0.00000 -0.00000 -0.00000 3.07363 D3 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D4 3.13703 0.00000 0.00000 0.00000 0.00000 3.13703 D5 -2.98305 -0.00000 0.00000 0.00000 0.00000 -2.98305 D6 -0.94293 0.00000 0.00000 0.00000 0.00000 -0.94293 D7 1.19667 0.00000 0.00000 0.00000 0.00000 1.19667 D8 0.00418 -0.00000 0.00000 -0.00000 -0.00000 0.00418 D9 3.13596 -0.00000 0.00000 -0.00000 -0.00000 3.13596 D10 -0.01362 0.00000 0.00000 0.00000 0.00000 -0.01362 D11 3.13111 -0.00000 0.00000 -0.00000 -0.00000 3.13111 D12 -0.01478 0.00000 0.00000 0.00000 0.00000 -0.01478 D13 -3.02454 0.00000 0.00000 0.00000 0.00000 -3.02454 D14 0.00658 -0.00000 0.00000 -0.00000 -0.00000 0.00658 D15 -3.12539 -0.00000 0.00000 -0.00000 -0.00000 -3.12539 D16 0.01893 -0.00000 0.00000 -0.00000 -0.00000 0.01892 D17 -3.12563 -0.00000 0.00000 -0.00000 -0.00000 -3.12563 D18 3.01312 -0.00000 0.00000 -0.00000 -0.00000 3.01312 D19 -0.13143 0.00000 0.00000 0.00000 0.00000 -0.13143 D20 1.71302 0.00000 0.00000 0.00000 0.00000 1.71302 D21 -0.40241 0.00000 0.00000 0.00000 0.00000 -0.40240 D22 -2.48367 0.00000 0.00000 0.00000 0.00000 -2.48367 D23 -1.26772 -0.00000 0.00000 -0.00000 -0.00000 -1.26772 D24 2.90004 -0.00000 0.00000 -0.00000 -0.00000 2.90004 D25 0.81878 -0.00000 0.00000 -0.00000 -0.00000 0.81878 D26 0.01880 0.00000 0.00000 0.00000 0.00000 0.01880 D27 -3.07011 0.00000 0.00000 0.00000 0.00000 -3.07011 D28 -0.01571 -0.00000 0.00000 -0.00000 -0.00000 -0.01571 D29 3.13271 -0.00000 0.00000 -0.00000 -0.00000 3.13271 D30 1.18976 -0.00000 0.00000 0.00000 0.00000 1.18977 D31 -0.87805 -0.00000 0.00000 0.00000 0.00000 -0.87805 D32 -2.98162 -0.00000 0.00000 0.00000 0.00000 -2.98162 D33 -3.00411 0.00000 0.00000 0.00000 0.00000 -3.00411 D34 1.21126 0.00000 0.00000 0.00000 0.00000 1.21126 D35 -0.89231 0.00000 0.00000 0.00000 0.00000 -0.89231 D36 -0.91469 0.00000 0.00000 0.00000 0.00000 -0.91469 D37 -2.98251 0.00000 0.00000 0.00000 0.00000 -2.98251 D38 1.19710 0.00000 0.00000 0.00000 0.00000 1.19710 D39 -0.09322 -0.00000 0.00000 0.00000 0.00000 -0.09322 D40 -3.10680 -0.00000 0.00000 -0.00000 -0.00000 -3.10680 D41 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 D42 -1.11513 0.00000 0.00000 -0.00000 -0.00000 -1.11513 D43 -2.25988 0.00000 0.00000 0.00000 0.00000 -2.25987 D44 1.00973 -0.00000 0.00000 -0.00000 -0.00000 1.00973 D45 0.21472 0.00000 0.00000 0.00000 0.00000 0.21472 D46 -2.94633 0.00000 0.00000 0.00000 0.00000 -2.94633 D47 -1.81529 0.00000 0.00000 0.00000 0.00000 -1.81529 D48 1.30685 0.00000 0.00000 0.00000 0.00000 1.30685 D49 2.37081 -0.00000 0.00000 0.00000 0.00000 2.37081 D50 -0.79024 -0.00000 0.00000 0.00000 0.00000 -0.79024 D51 -3.03402 -0.00000 0.00000 -0.00000 -0.00000 -3.03402 D52 0.03723 -0.00000 0.00000 -0.00000 -0.00000 0.03723 D53 -0.01752 0.00000 0.00000 0.00000 0.00000 -0.01752 D54 3.05372 0.00000 0.00000 0.00000 0.00000 3.05372 D55 -0.00912 -0.00000 0.00000 -0.00000 -0.00000 -0.00912 D56 3.06704 0.00000 0.00000 0.00000 0.00000 3.06704 D57 -3.02399 -0.00000 0.00000 -0.00000 -0.00000 -3.02400 D58 0.05217 0.00000 0.00000 0.00000 0.00000 0.05217 D59 -3.13560 -0.00000 0.00000 -0.00000 -0.00000 -3.13560 D60 -0.04221 -0.00000 0.00000 -0.00000 -0.00000 -0.04221 D61 0.07441 -0.00000 0.00000 -0.00000 -0.00000 0.07440 D62 -3.11540 -0.00000 0.00000 -0.00000 -0.00000 -3.11540 D63 -3.12454 -0.00000 0.00000 0.00000 0.00000 -3.12454 D64 0.06644 0.00000 0.00000 -0.00000 -0.00000 0.06644 D65 0.06573 -0.00000 0.00000 -0.00000 -0.00000 0.06573 D66 -3.02648 -0.00000 0.00000 -0.00000 -0.00000 -3.02648 D67 -0.03045 0.00000 0.00000 0.00000 0.00000 -0.03045 D68 3.05937 0.00000 0.00000 0.00000 0.00000 3.05937 D69 3.04635 0.00000 0.00000 0.00000 0.00000 3.04635 D70 -0.02804 -0.00000 0.00000 -0.00000 -0.00000 -0.02804 D71 0.03904 -0.00000 0.00000 -0.00000 -0.00000 0.03904 D72 3.12112 -0.00000 0.00000 -0.00000 -0.00000 3.12112 D73 -3.08347 -0.00000 0.00000 -0.00000 -0.00000 -3.08347 D74 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D75 0.00522 -0.00000 0.00000 -0.00000 -0.00000 0.00522 D76 3.13958 -0.00000 0.00000 -0.00000 -0.00000 3.13958 D77 -3.12646 -0.00000 0.00000 0.00000 0.00000 -3.12646 D78 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D79 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D80 0.03195 0.00000 0.00000 0.00000 0.00000 0.03195 D81 0.04116 -0.00000 0.00000 0.00000 0.00000 0.04116 D82 -3.10208 0.00000 0.00000 0.00000 0.00000 -3.10207 D83 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D84 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D85 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D86 -3.13624 -0.00000 0.00000 0.00000 0.00000 -3.13624 D87 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D88 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D89 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D90 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D91 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14073 0.00000 0.00000 0.00000 0.00000 -3.14073 D93 3.13714 0.00000 0.00000 -0.00000 -0.00000 3.13714 D94 -0.00294 0.00000 0.00000 -0.00000 -0.00000 -0.00294 D95 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 D96 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D97 3.13975 -0.00000 0.00000 -0.00000 -0.00000 3.13975 D98 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D99 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 D102 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D103 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D105 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D106 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.366440D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.206908 5.350563 7.782781 2 9 0 0.041800 7.359958 1.085097 3 9 0 2.843912 10.170931 4.826218 4 8 0 2.578979 5.935250 5.058046 5 1 0 1.627480 5.765689 5.066744 6 7 0 4.917506 6.183170 1.624228 7 7 0 4.778965 8.223171 2.626122 8 7 0 4.642672 7.223008 3.540081 9 7 0 1.786866 7.728808 8.793360 10 7 0 0.043607 9.114051 16.068959 11 6 0 4.944597 7.538469 1.504296 12 6 0 4.714666 6.023879 2.918838 13 6 0 4.293807 7.526968 4.905063 14 6 0 2.777944 7.336711 5.163045 15 6 0 1.981104 8.100566 4.056615 16 6 0 1.298784 7.382797 3.072705 17 6 0 0.701699 8.066308 2.021540 18 6 0 0.722312 9.462107 1.946785 19 6 0 1.427306 10.131341 2.916102 20 6 0 2.060457 9.488297 3.941504 21 6 0 2.390104 7.853458 6.489740 22 6 0 2.107930 7.132648 7.634855 23 6 0 1.826140 5.505176 9.429620 24 6 0 1.639196 6.841624 9.794583 25 6 0 1.298459 7.308488 11.141605 26 6 0 1.175309 6.418681 12.218752 27 6 0 0.852907 6.877406 13.484653 28 6 0 0.646287 8.248728 13.699281 29 6 0 0.768430 9.147182 12.627906 30 6 0 1.091017 8.677782 11.366313 31 6 0 0.315080 8.725037 15.001064 32 1 0 5.100050 8.042263 0.560468 33 1 0 4.616571 5.089430 3.452196 34 1 0 1.276759 6.299826 3.072214 35 1 0 0.151047 9.959905 1.165949 36 1 0 2.330004 8.930687 6.602735 37 1 0 1.746360 4.627275 10.056178 38 1 0 1.335567 5.354829 12.072947 39 1 0 0.759924 6.184258 14.313744 40 1 0 0.608827 10.206964 12.795981 41 1 0 1.188168 9.363827 10.531922 42 1 0 4.583061 8.558536 5.099232 43 1 0 4.836432 6.859945 5.580937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.320132 0.000000 3 F 5.690606 5.454300 0.000000 4 O 2.811490 4.924570 4.250285 0.000000 5 H 2.808010 4.572701 4.576431 0.966528 0.000000 6 N 6.779996 5.044601 5.518584 4.161884 4.780112 7 N 6.438827 5.055752 3.518327 3.998597 4.682704 8 N 5.238273 5.216677 3.685096 2.867293 3.680470 9 N 2.617968 7.911930 4.776979 4.218633 4.215081 10 N 9.354382 15.086185 11.634343 11.737678 11.609002 11 C 7.190358 4.923922 4.730529 4.560219 5.180448 12 C 5.513633 5.194554 4.933139 3.024107 3.769731 13 C 4.168111 5.718356 3.016447 2.344697 3.199616 14 C 3.336748 4.910874 2.854927 1.419403 1.949603 15 C 4.636574 3.624820 2.371316 2.459453 2.568474 16 C 5.209557 2.351833 3.638120 2.770536 2.588295 17 C 6.544679 1.345854 4.109104 4.157638 3.927237 18 C 7.291617 2.371630 3.646197 5.056271 4.921075 19 C 6.866453 3.598995 2.378420 4.849891 4.870754 20 C 5.647805 4.094370 1.364738 3.760275 3.912984 21 C 2.823119 5.913395 2.888586 2.401030 2.639184 22 C 1.790951 6.871674 4.202533 2.880207 2.948661 23 C 1.697342 8.732420 6.632981 4.456724 4.375159 24 C 2.567666 8.869921 6.100843 4.913195 4.848736 25 C 3.992549 10.134850 7.103951 6.366726 6.276338 26 C 4.677917 11.230722 8.456546 7.312982 7.195976 27 C 6.056064 12.435423 9.475226 8.653016 8.526258 28 C 6.770515 12.659896 9.341074 9.151963 9.035979 29 C 6.321295 11.702931 8.137692 8.420058 8.327283 30 C 5.015706 10.418297 6.933612 7.037737 6.960794 31 C 8.189609 13.985430 10.583624 10.572216 10.448486 32 H 8.232699 5.130952 5.274278 5.569876 6.127647 33 H 4.962725 5.629120 5.554450 2.728727 3.463922 34 H 4.894458 2.568587 4.529675 2.402544 2.094387 35 H 8.321963 2.603497 4.549024 6.102550 5.915024 36 H 3.771598 6.176358 2.226729 3.379452 3.587481 37 H 2.429729 9.531704 7.699949 5.233104 5.119039 38 H 4.377760 11.243987 8.830914 7.147853 7.024308 39 H 6.741089 13.300191 10.499987 9.436043 9.297035 40 H 7.160354 12.065312 8.277320 9.055643 8.972384 41 H 4.970101 9.724822 5.995662 6.607027 6.558031 42 H 4.810264 6.178424 2.387257 3.301465 4.066511 43 H 3.747099 6.591744 3.937304 2.494909 3.429164 6 7 8 9 10 6 N 0.000000 7 N 2.276969 0.000000 8 N 2.197109 1.361698 0.000000 9 N 7.974105 6.872546 6.000700 0.000000 10 N 15.524020 14.280307 13.479623 7.608691 0.000000 11 C 1.360865 1.324667 2.082089 7.945939 15.447704 12 C 1.320050 2.219618 1.352419 6.781505 14.293132 13 C 3.599815 2.431800 1.441275 4.630804 12.050544 14 C 4.293205 3.350504 2.474702 3.783538 11.383079 15 C 4.267947 3.144737 2.849712 4.755280 12.209727 16 C 4.078277 3.607953 3.380172 5.751855 13.171003 17 C 4.634339 4.124830 4.306784 6.866516 14.101802 18 C 5.334334 4.295684 4.787627 7.142352 14.142757 19 C 5.425724 3.867663 4.380219 6.359529 13.264507 20 C 4.945338 3.274304 3.458397 5.168284 12.299711 21 C 5.731564 4.557509 3.764574 2.384555 9.942665 22 C 6.702452 5.780232 4.816664 1.341873 8.906262 23 C 8.422610 7.899004 6.750591 2.313203 7.764163 24 C 8.828113 7.946928 6.948749 1.345863 6.861313 25 C 10.244232 9.244675 8.305072 2.435048 5.395696 26 C 11.238480 10.404858 9.380239 3.718029 4.834239 27 C 12.556775 11.624660 10.647830 4.858538 3.512291 28 C 12.973694 11.819245 10.965060 5.063526 2.593719 29 C 12.127701 10.815446 10.064828 4.213400 3.516719 30 C 10.759801 9.497293 8.716680 2.829283 4.837590 31 C 14.373001 13.165004 12.342539 6.457105 1.168516 32 H 2.149683 2.098273 3.123855 8.880088 16.347160 33 H 2.151347 3.244858 2.135547 6.595573 14.010435 34 H 3.919861 4.020410 3.521439 5.918928 13.354996 35 H 6.098596 5.154219 5.770771 8.113637 14.927382 36 H 6.247364 4.723500 4.200530 2.557020 9.740155 37 H 9.141922 8.793912 7.588542 3.349008 7.693118 38 H 11.076650 10.455950 9.340067 4.073713 5.636402 39 H 13.353250 12.526387 11.498980 5.823648 3.489639 40 H 12.631852 11.169222 10.528417 4.852834 3.496615 41 H 10.167180 8.757659 8.087184 2.460554 5.659610 42 H 4.222543 2.503422 2.053811 4.706776 11.884871 43 H 4.014990 3.254630 2.081934 4.513806 11.749501 11 12 13 14 15 11 C 0.000000 12 C 2.085133 0.000000 13 C 3.462496 2.526161 0.000000 14 C 4.256940 3.242050 1.549384 0.000000 15 C 3.951275 3.616562 2.529322 1.562887 0.000000 16 C 3.971913 3.679481 3.514041 2.561164 1.396005 17 C 4.306778 4.591357 4.637761 3.835643 2.404076 18 C 4.660887 5.357722 5.025112 4.368897 2.808868 19 C 4.592114 5.260987 4.353797 3.831831 2.394057 20 C 4.249715 4.482507 3.124598 2.576096 1.394757 21 C 5.610642 4.637056 2.498376 1.475658 2.479604 22 C 6.767209 5.501386 3.519277 2.569125 3.709009 23 C 8.756130 7.141633 5.536121 4.739632 5.969023 24 C 8.952102 7.576483 5.605717 4.795102 5.884395 25 C 10.306548 8.996364 6.922015 6.158964 7.161736 26 C 11.413195 9.958479 8.027663 7.293437 8.372486 27 C 12.677062 11.281761 9.266665 8.553706 9.573758 28 C 12.949811 11.735400 9.547964 8.845511 9.735743 29 C 11.990122 10.935895 8.642666 7.939779 8.719691 30 C 10.649295 9.567333 7.302738 6.566941 7.386278 31 C 14.317930 13.138980 10.917640 10.236199 11.088127 32 H 1.081104 3.127988 4.448715 5.203240 4.685539 33 H 3.146380 1.080411 2.855974 3.370138 4.046968 34 H 4.176797 3.452372 3.737350 2.774935 2.169749 35 H 5.381073 6.276268 6.087907 5.455136 3.893868 36 H 5.896478 5.263767 2.951109 2.194110 2.700659 37 H 9.583238 7.855123 6.436745 5.687526 6.936397 38 H 11.379357 9.780780 8.052822 7.331784 8.498080 39 H 13.543535 12.062735 10.139747 9.441178 10.505818 40 H 12.386360 11.485384 9.111972 8.438313 9.093765 41 H 9.946895 9.030531 6.684353 5.954949 6.644861 42 H 3.754306 3.346032 1.088808 2.180683 2.840241 43 H 4.134138 2.792956 1.093694 2.153906 3.466352 16 17 18 19 20 16 C 0.000000 17 C 1.388757 0.000000 18 C 2.433833 1.397951 0.000000 19 C 2.756000 2.364552 1.372759 0.000000 20 C 2.401684 2.748552 2.402129 1.365955 0.000000 21 C 3.617821 4.781300 5.099777 4.345873 3.045467 22 C 4.640097 5.861614 6.300830 5.632232 4.380888 23 C 6.649356 7.918549 8.536308 7.999149 6.785246 24 C 6.752214 7.924579 8.324394 7.627623 6.437458 25 C 8.069241 9.170932 9.461223 8.697355 7.561326 26 C 9.197550 10.340315 10.722917 10.019313 8.872365 27 C 10.433738 11.525594 11.824557 11.073044 9.967277 28 C 10.681746 11.679297 11.815212 10.974113 9.937334 29 C 9.731196 10.661507 10.685862 9.783752 8.788587 30 C 8.396670 9.372846 9.459314 8.580908 7.531568 31 C 12.043879 13.001978 13.081411 12.217243 11.222422 32 H 4.603896 4.634739 4.806498 4.837593 4.770907 33 H 4.051081 5.121992 6.045810 5.989964 5.111084 34 H 1.083195 2.134261 3.402061 3.837648 3.396497 35 H 3.405071 2.149643 1.088049 2.172847 3.401760 36 H 3.990049 4.938206 4.954287 3.980916 2.732350 37 H 7.520779 8.801913 9.496658 9.020932 7.817763 38 H 9.225962 10.429990 10.944633 10.328180 9.150486 39 H 11.317589 12.435585 12.794037 12.080194 10.963185 40 H 10.148598 10.985427 10.875327 9.914012 9.001415 41 H 7.718590 8.622460 8.598329 7.658131 6.649059 42 H 4.034309 4.977897 5.065546 4.147115 2.927170 43 H 4.368015 5.587543 6.074890 5.424529 4.159569 21 22 23 24 25 21 C 0.000000 22 C 1.382201 0.000000 23 C 3.804652 2.439108 0.000000 24 C 3.536900 2.229088 1.397941 0.000000 25 C 4.809213 3.603256 2.541903 1.465786 0.000000 26 C 6.029585 4.731981 3.006215 2.504130 1.402558 27 C 7.228033 5.988353 4.390158 3.773082 2.423680 28 C 7.427962 6.337137 5.210483 4.267608 2.801980 29 C 6.479246 5.548258 4.961047 3.755203 2.422978 30 C 5.113521 4.164772 3.789012 2.478369 1.403030 31 C 8.803863 7.746680 6.609977 5.692800 4.227183 32 H 6.521942 7.734801 9.788624 9.934180 11.267253 33 H 4.671583 5.287973 6.609762 7.222245 8.663780 34 H 3.915711 4.711914 6.430389 6.753899 8.132216 35 H 6.147621 7.325949 9.536184 9.294708 10.385580 36 H 1.084805 2.085074 4.469819 3.876763 4.929193 37 H 4.852024 3.502917 1.081503 2.232321 2.927058 38 H 6.207045 4.842917 2.692665 2.737461 2.164615 39 H 8.164481 6.879253 5.045060 4.650598 3.408281 40 H 6.962802 6.191603 5.909403 4.625533 3.407890 41 H 4.479408 3.770560 4.063406 2.666196 2.146695 42 H 2.690671 3.819531 5.972929 5.801763 6.990100 43 H 2.792403 3.426028 5.070466 5.289373 6.606017 26 27 28 29 30 26 C 0.000000 27 C 1.384513 0.000000 28 C 2.412655 1.403311 0.000000 29 C 2.788849 2.427558 1.403561 0.000000 30 C 2.416050 2.790236 2.413424 1.384203 0.000000 31 C 3.714907 2.450000 1.425204 2.452674 3.716952 32 H 12.407869 13.653926 13.874691 12.868832 11.543072 33 H 9.511136 10.863343 11.434469 10.745567 9.377582 34 H 9.147873 10.437056 10.822674 9.983841 8.630252 35 H 11.651345 12.717897 12.659298 11.507308 10.323508 36 H 6.259643 7.332024 7.325362 6.228006 4.928561 37 H 2.865652 4.197117 5.253312 5.291474 4.307265 38 H 1.085690 2.131693 3.390386 3.874477 3.406047 39 H 2.148602 1.084662 2.156969 3.408965 3.874873 40 H 3.873652 3.408783 2.156859 1.084831 2.148221 41 H 3.394031 3.874702 3.401360 2.148549 1.084575 42 H 8.177978 9.330356 9.463351 8.460428 7.175297 43 H 7.593361 8.850848 9.240863 8.452211 7.127639 31 32 33 34 35 31 C 0.000000 32 H 15.228031 0.000000 33 H 12.849001 4.161138 0.000000 34 H 12.210812 4.895152 3.572645 0.000000 35 H 13.891084 5.341965 6.992092 4.277529 0.000000 36 H 8.639105 6.706076 5.468962 4.527177 5.946914 37 H 6.579674 10.633809 7.215558 7.196784 10.488953 38 H 4.579690 12.406887 9.227827 9.050397 11.898422 39 H 2.669430 14.541028 11.577807 11.253998 13.692727 40 H 2.672973 13.212297 11.382332 10.500643 11.641660 41 H 4.598213 10.792555 8.952482 8.064936 9.442054 42 H 10.783768 4.597195 3.840384 4.488007 6.089114 43 H 10.614141 5.164541 2.777517 4.390751 7.145257 36 37 38 39 40 36 H 0.000000 37 H 5.548536 0.000000 38 H 6.610513 2.182990 0.000000 39 H 8.334727 4.639410 2.457740 0.000000 40 H 6.553443 6.319290 4.959248 4.302162 0.000000 41 H 4.114597 4.792999 4.297506 4.959358 2.484447 42 H 2.734097 6.933469 8.333227 10.254794 8.817698 43 H 3.407965 5.878872 7.527791 9.661076 9.007332 41 42 43 41 H 0.000000 42 H 6.456618 0.000000 43 H 6.640144 1.783661 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3460432 0.0570036 0.0542715 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2810.0498237597 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-28350.chk" B after Tr= -0.000005 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36813027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1763. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1905 40. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2286. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2605 633. Error on total polarization charges = 0.00474 SCF Done: E(RM06L) = -1754.60264451 A.U. after 5 cycles NFock= 5 Conv=0.64D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001456 0.000000359 0.000000791 2 9 0.000001645 -0.000003749 -0.000000420 3 9 -0.000001406 -0.000000403 -0.000000981 4 8 0.000001748 -0.000000388 0.000000739 5 1 0.000001756 -0.000001096 0.000000577 6 7 0.000002476 -0.000000007 0.000001311 7 7 0.000000482 0.000000158 0.000000386 8 7 0.000001269 0.000000532 0.000000905 9 7 -0.000000551 0.000000551 -0.000000215 10 7 -0.000003437 0.000002038 -0.000001114 11 6 0.000001429 -0.000000106 0.000000633 12 6 0.000001931 0.000000278 0.000001209 13 6 0.000000604 0.000000755 0.000000513 14 6 0.000000637 -0.000000322 0.000000240 15 6 0.000000273 -0.000001018 -0.000000396 16 6 0.000001135 -0.000002142 -0.000000130 17 6 0.000000911 -0.000002891 -0.000000575 18 6 -0.000000002 -0.000002829 -0.000000985 19 6 -0.000000841 -0.000002515 -0.000001186 20 6 -0.000000610 -0.000001063 -0.000000720 21 6 -0.000000053 0.000000064 -0.000000052 22 6 0.000000105 0.000000257 0.000000094 23 6 0.000000813 0.000000673 0.000000834 24 6 -0.000000190 0.000000693 0.000000187 25 6 -0.000000884 0.000001020 -0.000000106 26 6 -0.000000525 0.000001348 0.000000288 27 6 -0.000001156 0.000001595 -0.000000056 28 6 -0.000002220 0.000001581 -0.000000607 29 6 -0.000002578 0.000001198 -0.000000961 30 6 -0.000001932 0.000001036 -0.000000665 31 6 -0.000002865 0.000001798 -0.000000935 32 1 0.000001294 -0.000000360 0.000000597 33 1 0.000002685 0.000000423 0.000001587 34 1 0.000001922 -0.000002093 0.000000245 35 1 -0.000000204 -0.000003715 -0.000001386 36 1 -0.000000880 -0.000000018 -0.000000479 37 1 0.000001321 0.000000846 0.000001112 38 1 0.000000302 0.000001363 0.000000647 39 1 -0.000000876 0.000001855 0.000000201 40 1 -0.000003382 0.000001169 -0.000001415 41 1 -0.000002194 0.000000709 -0.000000959 42 1 -0.000000256 0.000001021 0.000000247 43 1 0.000000852 0.000001397 0.000001001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003749 RMS 0.000001317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000051 Search for a local minimum. Step number 26 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 26 DE= 4.09D-12 DEPred=-2.37D-12 R=-1.73D+00 Trust test=-1.73D+00 RLast= 1.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00122 0.00365 0.00617 0.00889 0.01116 Eigenvalues --- 0.01206 0.01542 0.01553 0.01639 0.01798 Eigenvalues --- 0.01822 0.01832 0.01995 0.02041 0.02047 Eigenvalues --- 0.02097 0.02119 0.02127 0.02144 0.02170 Eigenvalues --- 0.02173 0.02197 0.02205 0.02212 0.02214 Eigenvalues --- 0.02268 0.02307 0.02312 0.02444 0.02460 Eigenvalues --- 0.02483 0.03373 0.03816 0.04638 0.05155 Eigenvalues --- 0.05524 0.06335 0.06371 0.06994 0.07343 Eigenvalues --- 0.08249 0.08483 0.09346 0.12778 0.14777 Eigenvalues --- 0.15360 0.15729 0.15956 0.15981 0.15994 Eigenvalues --- 0.16002 0.16010 0.16010 0.16048 0.16091 Eigenvalues --- 0.16463 0.17279 0.20414 0.21543 0.22080 Eigenvalues --- 0.22553 0.22936 0.23360 0.23565 0.23735 Eigenvalues --- 0.23831 0.24344 0.24784 0.24899 0.24954 Eigenvalues --- 0.24998 0.25107 0.25279 0.26056 0.26100 Eigenvalues --- 0.26286 0.29183 0.32516 0.33825 0.34092 Eigenvalues --- 0.34231 0.34709 0.34862 0.35039 0.35088 Eigenvalues --- 0.35145 0.35179 0.35326 0.35479 0.35617 Eigenvalues --- 0.35882 0.36258 0.36325 0.37805 0.39379 Eigenvalues --- 0.40314 0.41393 0.41601 0.41636 0.42309 Eigenvalues --- 0.43590 0.43905 0.44698 0.45035 0.45304 Eigenvalues --- 0.46010 0.46394 0.46670 0.46966 0.49569 Eigenvalues --- 0.50016 0.50828 0.51096 0.51420 0.52654 Eigenvalues --- 0.53302 0.53688 0.54502 0.54944 0.55882 Eigenvalues --- 0.59201 0.66333 1.22501 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.01013538D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.22116431D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38441 0.00000 0.00000 0.00000 0.00000 3.38441 R2 3.20751 0.00000 0.00000 0.00000 0.00000 3.20751 R3 2.54329 -0.00000 0.00000 -0.00000 -0.00000 2.54329 R4 2.57898 -0.00000 0.00000 -0.00000 -0.00000 2.57898 R5 1.82647 0.00000 0.00000 0.00000 0.00000 1.82647 R6 2.68228 -0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57166 -0.00000 0.00000 -0.00000 -0.00000 2.57166 R8 2.49453 -0.00000 0.00000 -0.00000 -0.00000 2.49453 R9 2.57324 0.00000 0.00000 0.00000 0.00000 2.57324 R10 2.50326 0.00000 0.00000 -0.00000 -0.00000 2.50326 R11 2.55570 0.00000 0.00000 0.00000 0.00000 2.55570 R12 2.72362 -0.00000 0.00000 -0.00000 -0.00000 2.72362 R13 2.53577 0.00000 0.00000 0.00000 0.00000 2.53577 R14 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R15 2.20817 0.00000 0.00000 0.00000 0.00000 2.20817 R16 2.04299 -0.00000 0.00000 -0.00000 -0.00000 2.04299 R17 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R18 2.92791 -0.00000 0.00000 -0.00000 -0.00000 2.92791 R19 2.05755 -0.00000 0.00000 -0.00000 -0.00000 2.05755 R20 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 R21 2.95343 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.78859 0.00000 0.00000 0.00000 0.00000 2.78859 R23 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R24 2.63571 -0.00000 0.00000 -0.00000 -0.00000 2.63571 R25 2.62437 -0.00000 0.00000 0.00000 0.00000 2.62437 R26 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R27 2.64174 -0.00000 0.00000 -0.00000 -0.00000 2.64174 R28 2.59414 -0.00000 0.00000 -0.00000 -0.00000 2.59414 R29 2.05612 -0.00000 0.00000 -0.00000 -0.00000 2.05612 R30 2.58128 -0.00000 0.00000 -0.00000 -0.00000 2.58128 R31 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R32 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R33 2.64173 0.00000 0.00000 0.00000 0.00000 2.64173 R34 2.04374 0.00000 0.00000 0.00000 0.00000 2.04375 R35 2.76993 0.00000 0.00000 0.00000 0.00000 2.76994 R36 2.65045 0.00000 0.00000 0.00000 0.00000 2.65045 R37 2.65134 0.00000 0.00000 0.00000 0.00000 2.65134 R38 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R39 2.05166 0.00000 0.00000 0.00000 0.00000 2.05166 R40 2.65187 0.00000 0.00000 0.00000 0.00000 2.65187 R41 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R42 2.65235 0.00000 0.00000 0.00000 0.00000 2.65235 R43 2.69325 -0.00000 0.00000 -0.00000 -0.00000 2.69325 R44 2.61576 0.00000 0.00000 -0.00000 -0.00000 2.61576 R45 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R46 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 A1 1.54789 0.00000 0.00000 0.00000 0.00000 1.54789 A2 1.88656 -0.00000 0.00000 -0.00000 -0.00000 1.88656 A3 1.78203 0.00000 0.00000 0.00000 0.00000 1.78203 A4 1.77346 0.00000 0.00000 0.00000 0.00000 1.77346 A5 1.91516 -0.00000 0.00000 -0.00000 -0.00000 1.91516 A6 2.10016 0.00000 0.00000 0.00000 0.00000 2.10016 A7 2.25870 -0.00000 0.00000 -0.00000 -0.00000 2.25870 A8 1.95590 0.00000 0.00000 0.00000 0.00000 1.95590 A9 2.02378 -0.00000 0.00000 -0.00000 -0.00000 2.02378 A10 2.14587 0.00000 0.00000 0.00000 0.00000 2.14587 A11 2.11350 0.00000 0.00000 0.00000 0.00000 2.11350 A12 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A13 2.21739 -0.00000 0.00000 -0.00000 -0.00000 2.21739 A14 2.13562 0.00000 0.00000 0.00000 0.00000 2.13562 A15 1.94831 -0.00000 0.00000 -0.00000 -0.00000 1.94831 A16 1.88010 0.00000 0.00000 0.00000 0.00000 1.88010 A17 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A18 1.92470 0.00000 0.00000 -0.00000 -0.00000 1.92470 A19 1.88349 0.00000 0.00000 -0.00000 -0.00000 1.88349 A20 1.91326 -0.00000 0.00000 0.00000 0.00000 1.91326 A21 1.81942 -0.00000 0.00000 -0.00000 -0.00000 1.81942 A22 1.93770 0.00000 0.00000 0.00000 0.00000 1.93770 A23 1.95565 -0.00000 0.00000 0.00000 0.00000 1.95565 A24 1.89751 -0.00000 0.00000 -0.00000 -0.00000 1.89751 A25 1.94318 0.00000 0.00000 0.00000 0.00000 1.94318 A26 1.90850 0.00000 0.00000 0.00000 0.00000 1.90850 A27 2.09078 0.00000 0.00000 -0.00000 -0.00000 2.09078 A28 2.11263 -0.00000 0.00000 -0.00000 -0.00000 2.11263 A29 2.07283 -0.00000 0.00000 0.00000 0.00000 2.07283 A30 2.08353 -0.00000 0.00000 0.00000 0.00000 2.08353 A31 2.12270 0.00000 0.00000 0.00000 0.00000 2.12270 A32 2.07486 -0.00000 0.00000 -0.00000 -0.00000 2.07486 A33 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A34 2.08754 -0.00000 0.00000 -0.00000 -0.00000 2.08754 A35 2.12416 -0.00000 0.00000 -0.00000 -0.00000 2.12416 A36 2.04494 -0.00000 0.00000 -0.00000 -0.00000 2.04494 A37 2.07996 0.00000 0.00000 0.00000 0.00000 2.07996 A38 2.15716 0.00000 0.00000 0.00000 0.00000 2.15716 A39 2.13958 0.00000 0.00000 0.00000 0.00000 2.13958 A40 2.06785 0.00000 0.00000 0.00000 0.00000 2.06785 A41 2.11445 0.00000 0.00000 0.00000 0.00000 2.11445 A42 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A43 2.23430 0.00000 0.00000 0.00000 0.00000 2.23430 A44 2.04423 -0.00000 0.00000 -0.00000 -0.00000 2.04423 A45 2.00451 -0.00000 0.00000 -0.00000 -0.00000 2.00451 A46 1.96491 -0.00000 0.00000 -0.00000 -0.00000 1.96491 A47 2.18470 0.00000 0.00000 0.00000 0.00000 2.18470 A48 2.13225 -0.00000 0.00000 0.00000 0.00000 2.13225 A49 1.95022 -0.00000 0.00000 -0.00000 -0.00000 1.95022 A50 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A51 2.23308 0.00000 0.00000 0.00000 0.00000 2.23308 A52 2.00568 -0.00000 0.00000 0.00000 0.00000 2.00568 A53 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09347 A54 2.18401 0.00000 0.00000 0.00000 0.00000 2.18401 A55 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08564 -0.00000 0.00000 -0.00000 -0.00000 2.08564 A57 2.07508 -0.00000 0.00000 -0.00000 -0.00000 2.07508 A58 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A59 2.10082 -0.00000 0.00000 -0.00000 -0.00000 2.10082 A60 2.07353 0.00000 0.00000 -0.00000 -0.00000 2.07353 A61 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A62 2.10264 -0.00000 0.00000 0.00000 0.00000 2.10264 A63 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A64 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A65 2.09497 -0.00000 0.00000 0.00000 0.00000 2.09497 A66 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A67 2.09315 0.00000 0.00000 0.00000 0.00000 2.09315 A68 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A69 2.10224 -0.00000 0.00000 -0.00000 -0.00000 2.10224 A70 2.10760 0.00000 0.00000 0.00000 0.00000 2.10760 A71 2.07245 -0.00000 0.00000 -0.00000 -0.00000 2.07245 A72 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A73 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 A74 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D2 3.07363 0.00000 0.00000 0.00000 0.00000 3.07363 D3 0.00449 -0.00000 0.00000 -0.00000 -0.00000 0.00449 D4 3.13703 -0.00000 0.00000 -0.00000 -0.00000 3.13703 D5 -2.98305 0.00000 0.00000 -0.00000 -0.00000 -2.98305 D6 -0.94293 -0.00000 0.00000 -0.00000 -0.00000 -0.94293 D7 1.19667 0.00000 0.00000 -0.00000 -0.00000 1.19667 D8 0.00418 0.00000 0.00000 0.00000 0.00000 0.00418 D9 3.13596 0.00000 0.00000 0.00000 0.00000 3.13596 D10 -0.01362 -0.00000 0.00000 -0.00000 -0.00000 -0.01362 D11 3.13111 0.00000 0.00000 0.00000 0.00000 3.13111 D12 -0.01478 -0.00000 0.00000 -0.00000 -0.00000 -0.01478 D13 -3.02454 -0.00000 0.00000 -0.00000 -0.00000 -3.02454 D14 0.00658 0.00000 0.00000 0.00000 0.00000 0.00658 D15 -3.12539 0.00000 0.00000 0.00000 0.00000 -3.12539 D16 0.01892 0.00000 0.00000 0.00000 0.00000 0.01893 D17 -3.12563 0.00000 0.00000 0.00000 0.00000 -3.12563 D18 3.01312 0.00000 0.00000 0.00000 0.00000 3.01312 D19 -0.13143 -0.00000 0.00000 -0.00000 -0.00000 -0.13143 D20 1.71302 -0.00000 0.00000 -0.00000 -0.00000 1.71302 D21 -0.40240 -0.00000 0.00000 -0.00000 -0.00000 -0.40241 D22 -2.48367 -0.00000 0.00000 -0.00000 -0.00000 -2.48367 D23 -1.26772 0.00000 0.00000 0.00000 0.00000 -1.26772 D24 2.90004 0.00000 0.00000 0.00000 0.00000 2.90004 D25 0.81878 -0.00000 0.00000 0.00000 0.00000 0.81878 D26 0.01880 -0.00000 0.00000 -0.00000 -0.00000 0.01880 D27 -3.07011 -0.00000 0.00000 -0.00000 -0.00000 -3.07011 D28 -0.01571 0.00000 0.00000 0.00000 0.00000 -0.01571 D29 3.13271 0.00000 0.00000 0.00000 0.00000 3.13271 D30 1.18977 0.00000 0.00000 -0.00000 -0.00000 1.18976 D31 -0.87805 0.00000 0.00000 -0.00000 -0.00000 -0.87805 D32 -2.98162 -0.00000 0.00000 -0.00000 -0.00000 -2.98162 D33 -3.00411 -0.00000 0.00000 -0.00000 -0.00000 -3.00411 D34 1.21126 -0.00000 0.00000 -0.00000 -0.00000 1.21126 D35 -0.89231 -0.00000 0.00000 -0.00000 -0.00000 -0.89231 D36 -0.91469 -0.00000 0.00000 -0.00000 -0.00000 -0.91469 D37 -2.98251 -0.00000 0.00000 -0.00000 -0.00000 -2.98251 D38 1.19710 -0.00000 0.00000 -0.00000 -0.00000 1.19710 D39 -0.09322 0.00000 0.00000 -0.00000 -0.00000 -0.09322 D40 -3.10680 0.00000 0.00000 0.00000 0.00000 -3.10680 D41 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 D42 -1.11513 0.00000 0.00000 0.00000 0.00000 -1.11513 D43 -2.25987 -0.00000 0.00000 -0.00000 -0.00000 -2.25988 D44 1.00973 0.00000 0.00000 0.00000 0.00000 1.00973 D45 0.21472 -0.00000 0.00000 -0.00000 -0.00000 0.21472 D46 -2.94633 -0.00000 0.00000 -0.00000 -0.00000 -2.94633 D47 -1.81529 -0.00000 0.00000 -0.00000 -0.00000 -1.81529 D48 1.30685 -0.00000 0.00000 -0.00000 -0.00000 1.30685 D49 2.37081 0.00000 0.00000 -0.00000 -0.00000 2.37081 D50 -0.79024 0.00000 0.00000 0.00000 0.00000 -0.79024 D51 -3.03402 0.00000 0.00000 0.00000 0.00000 -3.03402 D52 0.03723 -0.00000 0.00000 -0.00000 -0.00000 0.03723 D53 -0.01752 -0.00000 0.00000 -0.00000 -0.00000 -0.01752 D54 3.05372 -0.00000 0.00000 -0.00000 -0.00000 3.05372 D55 -0.00912 0.00000 0.00000 0.00000 0.00000 -0.00912 D56 3.06704 -0.00000 0.00000 -0.00000 -0.00000 3.06704 D57 -3.02400 0.00000 0.00000 0.00000 0.00000 -3.02399 D58 0.05217 -0.00000 0.00000 -0.00000 -0.00000 0.05217 D59 -3.13560 0.00000 0.00000 0.00000 0.00000 -3.13560 D60 -0.04221 0.00000 0.00000 0.00000 0.00000 -0.04221 D61 0.07440 0.00000 0.00000 0.00000 0.00000 0.07441 D62 -3.11540 0.00000 0.00000 0.00000 0.00000 -3.11540 D63 -3.12454 -0.00000 0.00000 -0.00000 -0.00000 -3.12454 D64 0.06644 -0.00000 0.00000 -0.00000 -0.00000 0.06644 D65 0.06573 -0.00000 0.00000 -0.00000 -0.00000 0.06572 D66 -3.02648 -0.00000 0.00000 -0.00000 -0.00000 -3.02648 D67 -0.03045 -0.00000 0.00000 -0.00000 -0.00000 -0.03045 D68 3.05937 -0.00000 0.00000 -0.00000 -0.00000 3.05937 D69 3.04635 -0.00000 0.00000 -0.00000 -0.00000 3.04635 D70 -0.02804 0.00000 0.00000 0.00000 0.00000 -0.02804 D71 0.03904 0.00000 0.00000 0.00000 0.00000 0.03904 D72 3.12112 0.00000 0.00000 0.00000 0.00000 3.12112 D73 -3.08347 0.00000 0.00000 0.00000 0.00000 -3.08347 D74 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D75 0.00522 0.00000 0.00000 0.00000 0.00000 0.00522 D76 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D77 -3.12646 -0.00000 0.00000 -0.00000 -0.00000 -3.12646 D78 0.00790 -0.00000 0.00000 -0.00000 -0.00000 0.00790 D79 -3.10800 -0.00000 0.00000 -0.00000 -0.00000 -3.10800 D80 0.03195 -0.00000 0.00000 -0.00000 -0.00000 0.03195 D81 0.04116 0.00000 0.00000 -0.00000 -0.00000 0.04116 D82 -3.10207 -0.00000 0.00000 -0.00000 -0.00000 -3.10207 D83 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D84 0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D85 0.00149 0.00000 0.00000 0.00000 0.00000 0.00149 D86 -3.13624 0.00000 0.00000 -0.00000 -0.00000 -3.13624 D87 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D88 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D89 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D90 3.14018 -0.00000 0.00000 -0.00000 -0.00000 3.14018 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14073 -0.00000 0.00000 -0.00000 -0.00000 -3.14073 D93 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D94 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D95 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 D96 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D97 3.13975 0.00000 0.00000 0.00000 0.00000 3.13975 D98 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D99 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D102 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D105 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D106 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.670171D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.206911 5.350562 7.782782 2 9 0 0.041800 7.359959 1.085097 3 9 0 2.843913 10.170931 4.826217 4 8 0 2.578981 5.935250 5.058045 5 1 0 1.627483 5.765688 5.066745 6 7 0 4.917504 6.183170 1.624227 7 7 0 4.778961 8.223171 2.626119 8 7 0 4.642671 7.223009 3.540080 9 7 0 1.786867 7.728807 8.793361 10 7 0 0.043603 9.114053 16.068958 11 6 0 4.944593 7.538469 1.504294 12 6 0 4.714664 6.023879 2.918837 13 6 0 4.293807 7.526968 4.905062 14 6 0 2.777945 7.336711 5.163045 15 6 0 1.981104 8.100566 4.056616 16 6 0 1.298784 7.382798 3.072705 17 6 0 0.701699 8.066308 2.021540 18 6 0 0.722312 9.462107 1.946785 19 6 0 1.427307 10.131340 2.916103 20 6 0 2.060457 9.488297 3.941505 21 6 0 2.390105 7.853458 6.489740 22 6 0 2.107932 7.132647 7.634856 23 6 0 1.826141 5.505175 9.429621 24 6 0 1.639197 6.841623 9.794584 25 6 0 1.298460 7.308487 11.141605 26 6 0 1.175307 6.418681 12.218753 27 6 0 0.852904 6.877406 13.484654 28 6 0 0.646286 8.248729 13.699281 29 6 0 0.768430 9.147183 12.627906 30 6 0 1.091019 8.677782 11.366313 31 6 0 0.315077 8.725038 15.001064 32 1 0 5.100045 8.042263 0.560465 33 1 0 4.616572 5.089430 3.452195 34 1 0 1.276761 6.299827 3.072213 35 1 0 0.151048 9.959906 1.165949 36 1 0 2.330005 8.930686 6.602736 37 1 0 1.746362 4.627274 10.056179 38 1 0 1.335563 5.354828 12.072949 39 1 0 0.759919 6.184258 14.313744 40 1 0 0.608829 10.206964 12.795981 41 1 0 1.188172 9.363827 10.531922 42 1 0 4.583062 8.558537 5.099231 43 1 0 4.836434 6.859946 5.580936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.320135 0.000000 3 F 5.690607 5.454299 0.000000 4 O 2.811492 4.924571 4.250286 0.000000 5 H 2.808011 4.572703 4.576432 0.966528 0.000000 6 N 6.779997 5.044600 5.518584 4.161882 4.780111 7 N 6.438827 5.055747 3.518325 3.998594 4.682702 8 N 5.238274 5.216676 3.685096 2.867292 3.680470 9 N 2.617968 7.911930 4.776981 4.218634 4.215081 10 N 9.354383 15.086184 11.634343 11.737680 11.609001 11 C 7.190358 4.923918 4.730528 4.560217 5.180447 12 C 5.513633 5.194552 4.933138 3.024105 3.769730 13 C 4.168112 5.718356 3.016447 2.344696 3.199615 14 C 3.336749 4.910875 2.854927 1.419403 1.949603 15 C 4.636575 3.624820 2.371316 2.459453 2.568475 16 C 5.209559 2.351833 3.638120 2.770536 2.588297 17 C 6.544682 1.345853 4.109104 4.157639 3.927239 18 C 7.291619 2.371630 3.646197 5.056271 4.921077 19 C 6.866454 3.598995 2.378419 4.849891 4.870755 20 C 5.647806 4.094370 1.364738 3.760276 3.912985 21 C 2.823120 5.913396 2.888587 2.401030 2.639184 22 C 1.790951 6.871675 4.202534 2.880208 2.948661 23 C 1.697342 8.732422 6.632984 4.456726 4.375160 24 C 2.567666 8.869922 6.100844 4.913197 4.848735 25 C 3.992549 10.134851 7.103952 6.366727 6.276337 26 C 4.677918 11.230723 8.456548 7.312984 7.195976 27 C 6.056065 12.435423 9.475228 8.653018 8.526258 28 C 6.770516 12.659896 9.341076 9.151964 9.035979 29 C 6.321296 11.702931 8.137692 8.420059 8.327282 30 C 5.015706 10.418297 6.933613 7.037738 6.960793 31 C 8.189610 13.985430 10.583625 10.572218 10.448485 32 H 8.232700 5.130947 5.274277 5.569874 6.127646 33 H 4.962725 5.629120 5.554450 2.728726 3.463922 34 H 4.894461 2.568587 4.529674 2.402545 2.094390 35 H 8.321965 2.603497 4.549024 6.102551 5.915026 36 H 3.771598 6.176359 2.226730 3.379452 3.587481 37 H 2.429729 9.531706 7.699952 5.233106 5.119040 38 H 4.377761 11.243988 8.830916 7.147856 7.024308 39 H 6.741090 13.300191 10.499989 9.436045 9.297035 40 H 7.160354 12.065312 8.277320 9.055643 8.972384 41 H 4.970100 9.724822 5.995662 6.607028 6.558030 42 H 4.810265 6.178423 2.387256 3.301465 4.066511 43 H 3.747100 6.591744 3.937304 2.494909 3.429163 6 7 8 9 10 6 N 0.000000 7 N 2.276969 0.000000 8 N 2.197109 1.361698 0.000000 9 N 7.974106 6.872546 6.000701 0.000000 10 N 15.524022 14.280308 13.479624 7.608692 0.000000 11 C 1.360865 1.324667 2.082089 7.945940 15.447706 12 C 1.320050 2.219618 1.352419 6.781505 14.293134 13 C 3.599815 2.431800 1.441275 4.630805 12.050546 14 C 4.293204 3.350503 2.474702 3.783539 11.383080 15 C 4.267946 3.144734 2.849711 4.755280 12.209727 16 C 4.078275 3.607949 3.380170 5.751856 13.171003 17 C 4.634337 4.124826 4.306783 6.866517 14.101802 18 C 5.334333 4.295679 4.787626 7.142353 14.142756 19 C 5.425723 3.867659 4.380218 6.359529 13.264506 20 C 4.945338 3.274301 3.458396 5.168284 12.299710 21 C 5.731564 4.557509 3.764574 2.384555 9.942665 22 C 6.702452 5.780231 4.816665 1.341873 8.906262 23 C 8.422611 7.899005 6.750592 2.313203 7.764163 24 C 8.828114 7.946929 6.948751 1.345864 6.861314 25 C 10.244233 9.244676 8.305074 2.435049 5.395696 26 C 11.238482 10.404861 9.380241 3.718030 4.834239 27 C 12.556777 11.624662 10.647832 4.858539 3.512291 28 C 12.973696 11.819246 10.965062 5.063527 2.593719 29 C 12.127701 10.815447 10.064829 4.213400 3.516719 30 C 10.759801 9.497293 8.716681 2.829283 4.837591 31 C 14.373002 13.165006 12.342541 6.457106 1.168516 32 H 2.149683 2.098273 3.123855 8.880088 16.347161 33 H 2.151347 3.244857 2.135547 6.595574 14.010437 34 H 3.919858 4.020406 3.521437 5.918929 13.354996 35 H 6.098595 5.154214 5.770770 8.113638 14.927380 36 H 6.247363 4.723499 4.200530 2.557020 9.740155 37 H 9.141924 8.793914 7.588544 3.349008 7.693119 38 H 11.076653 10.455953 9.340070 4.073714 5.636402 39 H 13.353253 12.526390 11.498983 5.823649 3.489639 40 H 12.631852 11.169222 10.528417 4.852834 3.496615 41 H 10.167179 8.757659 8.087183 2.460553 5.659610 42 H 4.222543 2.503423 2.053811 4.706777 11.884873 43 H 4.014990 3.254631 2.081935 4.513806 11.749504 11 12 13 14 15 11 C 0.000000 12 C 2.085133 0.000000 13 C 3.462496 2.526161 0.000000 14 C 4.256939 3.242049 1.549384 0.000000 15 C 3.951274 3.616562 2.529322 1.562887 0.000000 16 C 3.971910 3.679480 3.514040 2.561164 1.396005 17 C 4.306774 4.591356 4.637761 3.835644 2.404076 18 C 4.660884 5.357721 5.025111 4.368897 2.808867 19 C 4.592112 5.260985 4.353796 3.831831 2.394056 20 C 4.249714 4.482506 3.124597 2.576097 1.394756 21 C 5.610642 4.637055 2.498376 1.475658 2.479605 22 C 6.767209 5.501386 3.519277 2.569126 3.709010 23 C 8.756132 7.141634 5.536123 4.739634 5.969025 24 C 8.952103 7.576484 5.605718 4.795103 5.884396 25 C 10.306549 8.996366 6.922017 6.158965 7.161737 26 C 11.413197 9.958482 8.027666 7.293438 8.372486 27 C 12.677064 11.281763 9.266668 8.553707 9.573759 28 C 12.949812 11.735401 9.547966 8.845512 9.735743 29 C 11.990123 10.935896 8.642667 7.939780 8.719691 30 C 10.649295 9.567333 7.302739 6.566942 7.386278 31 C 14.317931 13.138981 10.917642 10.236199 11.088127 32 H 1.081104 3.127988 4.448715 5.203239 4.685537 33 H 3.146380 1.080411 2.855974 3.370138 4.046968 34 H 4.176793 3.452369 3.737350 2.774935 2.169749 35 H 5.381069 6.276266 6.087907 5.455137 3.893867 36 H 5.896478 5.263767 2.951108 2.194110 2.700659 37 H 9.583239 7.855124 6.436747 5.687528 6.936398 38 H 11.379360 9.780783 8.052825 7.331786 8.498082 39 H 13.543537 12.062738 10.139751 9.441180 10.505818 40 H 12.386360 11.485384 9.111972 8.438313 9.093765 41 H 9.946894 9.030530 6.684353 5.954949 6.644860 42 H 3.754306 3.346032 1.088808 2.180683 2.840241 43 H 4.134138 2.792957 1.093694 2.153906 3.466352 16 17 18 19 20 16 C 0.000000 17 C 1.388757 0.000000 18 C 2.433833 1.397951 0.000000 19 C 2.755999 2.364552 1.372759 0.000000 20 C 2.401684 2.748552 2.402129 1.365955 0.000000 21 C 3.617821 4.781300 5.099777 4.345873 3.045467 22 C 4.640098 5.861615 6.300831 5.632232 4.380888 23 C 6.649357 7.918551 8.536310 7.999150 6.785248 24 C 6.752215 7.924580 8.324395 7.627623 6.437459 25 C 8.069242 9.170933 9.461223 8.697355 7.561326 26 C 9.197551 10.340315 10.722918 10.019313 8.872365 27 C 10.433738 11.525594 11.824557 11.073043 9.967278 28 C 10.681746 11.679297 11.815212 10.974113 9.937334 29 C 9.731197 10.661507 10.685862 9.783752 8.788586 30 C 8.396671 9.372846 9.459314 8.580907 7.531568 31 C 12.043879 13.001978 13.081410 12.217242 11.222422 32 H 4.603893 4.634735 4.806494 4.837590 4.770906 33 H 4.051081 5.121992 6.045810 5.989963 5.111084 34 H 1.083195 2.134260 3.402061 3.837647 3.396497 35 H 3.405070 2.149643 1.088049 2.172847 3.401759 36 H 3.990049 4.938207 4.954287 3.980917 2.732350 37 H 7.520781 8.801915 9.496660 9.020933 7.817764 38 H 9.225963 10.429991 10.944633 10.328180 9.150487 39 H 11.317589 12.435585 12.794037 12.080194 10.963185 40 H 10.148598 10.985427 10.875327 9.914011 9.001413 41 H 7.718590 8.622460 8.598329 7.658131 6.649058 42 H 4.034309 4.977896 5.065544 4.147113 2.927169 43 H 4.368015 5.587543 6.074890 5.424528 4.159568 21 22 23 24 25 21 C 0.000000 22 C 1.382201 0.000000 23 C 3.804653 2.439109 0.000000 24 C 3.536900 2.229088 1.397941 0.000000 25 C 4.809213 3.603257 2.541903 1.465787 0.000000 26 C 6.029586 4.731982 3.006216 2.504130 1.402558 27 C 7.228034 5.988354 4.390159 3.773083 2.423680 28 C 7.427963 6.337137 5.210484 4.267608 2.801980 29 C 6.479246 5.548258 4.961048 3.755203 2.422978 30 C 5.113521 4.164773 3.789012 2.478369 1.403030 31 C 8.803864 7.746680 6.609977 5.692800 4.227183 32 H 6.521942 7.734801 9.788626 9.934181 11.267254 33 H 4.671582 5.287973 6.609764 7.222246 8.663782 34 H 3.915712 4.711915 6.430391 6.753900 8.132217 35 H 6.147622 7.325950 9.536186 9.294709 10.385581 36 H 1.084805 2.085074 4.469819 3.876763 4.929194 37 H 4.852026 3.502918 1.081503 2.232321 2.927058 38 H 6.207046 4.842919 2.692666 2.737462 2.164615 39 H 8.164482 6.879254 5.045061 4.650599 3.408281 40 H 6.962802 6.191603 5.909403 4.625533 3.407890 41 H 4.479408 3.770560 4.063406 2.666196 2.146695 42 H 2.690671 3.819532 5.972932 5.801765 6.990102 43 H 2.792403 3.426029 5.070468 5.289375 6.606020 26 27 28 29 30 26 C 0.000000 27 C 1.384513 0.000000 28 C 2.412655 1.403311 0.000000 29 C 2.788849 2.427558 1.403561 0.000000 30 C 2.416050 2.790237 2.413424 1.384203 0.000000 31 C 3.714907 2.450000 1.425204 2.452674 3.716952 32 H 12.407871 13.653928 13.874692 12.868833 11.543073 33 H 9.511138 10.863346 11.434471 10.745567 9.377583 34 H 9.147874 10.437057 10.822675 9.983842 8.630253 35 H 11.651345 12.717896 12.659297 11.507308 10.323507 36 H 6.259644 7.332024 7.325362 6.228006 4.928561 37 H 2.865653 4.197118 5.253313 5.291474 4.307266 38 H 1.085690 2.131693 3.390387 3.874477 3.406047 39 H 2.148602 1.084662 2.156969 3.408965 3.874873 40 H 3.873652 3.408783 2.156859 1.084831 2.148221 41 H 3.394031 3.874702 3.401360 2.148549 1.084575 42 H 8.177981 9.330359 9.463353 8.460429 7.175298 43 H 7.593364 8.850851 9.240865 8.452212 7.127640 31 32 33 34 35 31 C 0.000000 32 H 15.228033 0.000000 33 H 12.849003 4.161138 0.000000 34 H 12.210813 4.895147 3.572644 0.000000 35 H 13.891083 5.341960 6.992092 4.277529 0.000000 36 H 8.639105 6.706076 5.468962 4.527178 5.946915 37 H 6.579675 10.633810 7.215560 7.196787 10.488955 38 H 4.579690 12.406889 9.227830 9.050399 11.898422 39 H 2.669430 14.541030 11.577810 11.253999 13.692726 40 H 2.672973 13.212297 11.382332 10.500643 11.641659 41 H 4.598214 10.792555 8.952482 8.064937 9.442054 42 H 10.783771 4.597195 3.840384 4.488006 6.089112 43 H 10.614143 5.164541 2.777517 4.390751 7.145257 36 37 38 39 40 36 H 0.000000 37 H 5.548537 0.000000 38 H 6.610514 2.182991 0.000000 39 H 8.334728 4.639410 2.457740 0.000000 40 H 6.553443 6.319290 4.959248 4.302162 0.000000 41 H 4.114596 4.792999 4.297506 4.959358 2.484447 42 H 2.734097 6.933472 8.333231 10.254798 8.817698 43 H 3.407965 5.878875 7.527795 9.661080 9.007333 41 42 43 41 H 0.000000 42 H 6.456617 0.000000 43 H 6.640143 1.783661 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3460433 0.0570036 0.0542715 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2810.0497756176 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-28350.chk" B after Tr= 0.000003 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36813027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3005. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3306 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2937. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1102 489. Error on total polarization charges = 0.00474 SCF Done: E(RM06L) = -1754.60264451 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001344 0.000000390 0.000000921 2 9 0.000001616 -0.000003854 -0.000000517 3 9 -0.000001308 -0.000000283 -0.000000745 4 8 0.000001571 -0.000000408 0.000000772 5 1 0.000001818 -0.000001114 0.000000554 6 7 0.000002266 -0.000000127 0.000001199 7 7 0.000000737 0.000000232 0.000000487 8 7 0.000001031 0.000000493 0.000000661 9 7 -0.000000594 0.000000362 -0.000000130 10 7 -0.000003413 0.000002017 -0.000001167 11 6 0.000001400 -0.000000092 0.000000794 12 6 0.000002290 0.000000294 0.000001322 13 6 0.000000574 0.000000785 0.000000582 14 6 0.000000545 -0.000000199 0.000000319 15 6 0.000000393 -0.000001349 -0.000000201 16 6 0.000001153 -0.000002100 -0.000000073 17 6 0.000000910 -0.000003013 -0.000000506 18 6 -0.000000174 -0.000003133 -0.000001215 19 6 -0.000000775 -0.000001589 -0.000001132 20 6 -0.000000550 -0.000001459 -0.000000722 21 6 -0.000000102 -0.000000044 0.000000023 22 6 0.000000187 0.000000270 0.000000162 23 6 0.000000893 0.000000754 0.000000642 24 6 -0.000000197 0.000000847 0.000000099 25 6 -0.000000871 0.000001025 -0.000000105 26 6 -0.000000502 0.000001355 0.000000161 27 6 -0.000001161 0.000001614 -0.000000067 28 6 -0.000002187 0.000001529 -0.000000669 29 6 -0.000002575 0.000001215 -0.000000965 30 6 -0.000001912 0.000000923 -0.000000714 31 6 -0.000002903 0.000001823 -0.000000879 32 1 0.000001287 -0.000000341 0.000000551 33 1 0.000002688 0.000000429 0.000001586 34 1 0.000001895 -0.000002145 0.000000287 35 1 -0.000000284 -0.000003628 -0.000001495 36 1 -0.000000888 -0.000000043 -0.000000485 37 1 0.000001341 0.000000964 0.000001009 38 1 0.000000290 0.000001436 0.000000661 39 1 -0.000000870 0.000001872 0.000000175 40 1 -0.000003383 0.000001155 -0.000001413 41 1 -0.000002206 0.000000687 -0.000000909 42 1 -0.000000225 0.000001025 0.000000235 43 1 0.000000852 0.000001424 0.000000914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003854 RMS 0.000001316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000050 Search for a local minimum. Step number 27 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 27 DE= 1.27D-11 DEPred=-1.67D-12 R=-7.62D+00 Trust test=-7.62D+00 RLast= 9.44D-06 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00121 0.00368 0.00616 0.00879 0.01114 Eigenvalues --- 0.01189 0.01540 0.01551 0.01635 0.01798 Eigenvalues --- 0.01822 0.01832 0.01996 0.02041 0.02047 Eigenvalues --- 0.02097 0.02119 0.02127 0.02142 0.02169 Eigenvalues --- 0.02173 0.02197 0.02205 0.02212 0.02215 Eigenvalues --- 0.02268 0.02304 0.02311 0.02444 0.02459 Eigenvalues --- 0.02483 0.03413 0.03839 0.04648 0.05151 Eigenvalues --- 0.05524 0.06347 0.06397 0.06993 0.07330 Eigenvalues --- 0.08249 0.08475 0.09348 0.12776 0.14647 Eigenvalues --- 0.15360 0.15753 0.15955 0.15975 0.15994 Eigenvalues --- 0.16001 0.16010 0.16010 0.16047 0.16088 Eigenvalues --- 0.16379 0.17264 0.20425 0.21639 0.22081 Eigenvalues --- 0.22562 0.22932 0.23347 0.23563 0.23727 Eigenvalues --- 0.23819 0.24340 0.24794 0.24907 0.24951 Eigenvalues --- 0.25001 0.25116 0.25291 0.26068 0.26092 Eigenvalues --- 0.26267 0.29260 0.32527 0.33880 0.34084 Eigenvalues --- 0.34236 0.34690 0.34869 0.35039 0.35091 Eigenvalues --- 0.35145 0.35184 0.35325 0.35492 0.35617 Eigenvalues --- 0.35913 0.36304 0.36393 0.37793 0.39425 Eigenvalues --- 0.40331 0.41392 0.41602 0.41649 0.42308 Eigenvalues --- 0.43622 0.43779 0.44678 0.45059 0.45293 Eigenvalues --- 0.46041 0.46346 0.46656 0.46919 0.49550 Eigenvalues --- 0.50057 0.50826 0.51044 0.51434 0.52655 Eigenvalues --- 0.53299 0.53662 0.54490 0.54917 0.55863 Eigenvalues --- 0.59189 0.66248 1.22497 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.73996552D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.21495050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38441 -0.00000 0.00000 -0.00000 -0.00000 3.38441 R2 3.20751 -0.00000 0.00000 -0.00000 -0.00000 3.20751 R3 2.54329 0.00000 0.00000 0.00000 0.00000 2.54329 R4 2.57898 0.00000 0.00000 0.00000 0.00000 2.57898 R5 1.82647 -0.00000 0.00000 -0.00000 -0.00000 1.82647 R6 2.68228 0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57166 0.00000 0.00000 0.00000 0.00000 2.57166 R8 2.49453 0.00000 0.00000 0.00000 0.00000 2.49453 R9 2.57324 -0.00000 0.00000 -0.00000 -0.00000 2.57324 R10 2.50326 0.00000 0.00000 0.00000 0.00000 2.50326 R11 2.55570 -0.00000 0.00000 -0.00000 -0.00000 2.55570 R12 2.72362 0.00000 0.00000 0.00000 0.00000 2.72362 R13 2.53577 -0.00000 0.00000 -0.00000 -0.00000 2.53577 R14 2.54331 -0.00000 0.00000 -0.00000 -0.00000 2.54331 R15 2.20817 -0.00000 0.00000 -0.00000 -0.00000 2.20817 R16 2.04299 0.00000 0.00000 0.00000 0.00000 2.04299 R17 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R18 2.92791 0.00000 0.00000 0.00000 0.00000 2.92791 R19 2.05755 -0.00000 0.00000 -0.00000 -0.00000 2.05755 R20 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95343 R22 2.78859 -0.00000 0.00000 -0.00000 -0.00000 2.78859 R23 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R24 2.63571 0.00000 0.00000 0.00000 0.00000 2.63571 R25 2.62437 0.00000 0.00000 -0.00000 -0.00000 2.62437 R26 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R27 2.64174 0.00000 0.00000 0.00000 0.00000 2.64174 R28 2.59414 0.00000 0.00000 0.00000 0.00000 2.59414 R29 2.05612 0.00000 0.00000 0.00000 0.00000 2.05612 R30 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R31 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R32 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R33 2.64173 -0.00000 0.00000 0.00000 0.00000 2.64173 R34 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R35 2.76994 -0.00000 0.00000 -0.00000 -0.00000 2.76993 R36 2.65045 -0.00000 0.00000 -0.00000 -0.00000 2.65045 R37 2.65134 -0.00000 0.00000 -0.00000 -0.00000 2.65134 R38 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R39 2.05166 -0.00000 0.00000 -0.00000 -0.00000 2.05166 R40 2.65187 -0.00000 0.00000 -0.00000 -0.00000 2.65187 R41 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R42 2.65235 -0.00000 0.00000 -0.00000 -0.00000 2.65235 R43 2.69325 -0.00000 0.00000 0.00000 0.00000 2.69325 R44 2.61576 -0.00000 0.00000 -0.00000 -0.00000 2.61576 R45 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R46 2.04955 -0.00000 0.00000 -0.00000 -0.00000 2.04955 A1 1.54789 -0.00000 0.00000 -0.00000 -0.00000 1.54789 A2 1.88656 0.00000 0.00000 0.00000 0.00000 1.88656 A3 1.78203 -0.00000 0.00000 -0.00000 -0.00000 1.78203 A4 1.77346 -0.00000 0.00000 -0.00000 -0.00000 1.77346 A5 1.91516 0.00000 0.00000 0.00000 0.00000 1.91516 A6 2.10016 -0.00000 0.00000 0.00000 0.00000 2.10016 A7 2.25870 -0.00000 0.00000 -0.00000 -0.00000 2.25870 A8 1.95590 -0.00000 0.00000 -0.00000 -0.00000 1.95590 A9 2.02378 0.00000 0.00000 0.00000 0.00000 2.02378 A10 2.14587 -0.00000 0.00000 -0.00000 -0.00000 2.14587 A11 2.11350 -0.00000 0.00000 -0.00000 -0.00000 2.11350 A12 1.93017 -0.00000 0.00000 -0.00000 -0.00000 1.93017 A13 2.21739 -0.00000 0.00000 0.00000 0.00000 2.21739 A14 2.13562 0.00000 0.00000 -0.00000 -0.00000 2.13562 A15 1.94831 0.00000 0.00000 0.00000 0.00000 1.94831 A16 1.88010 -0.00000 0.00000 -0.00000 -0.00000 1.88010 A17 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A18 1.92470 -0.00000 0.00000 0.00000 0.00000 1.92470 A19 1.88349 -0.00000 0.00000 0.00000 0.00000 1.88349 A20 1.91326 0.00000 0.00000 0.00000 0.00000 1.91326 A21 1.81942 0.00000 0.00000 0.00000 0.00000 1.81942 A22 1.93770 -0.00000 0.00000 -0.00000 -0.00000 1.93770 A23 1.95565 0.00000 0.00000 -0.00000 -0.00000 1.95565 A24 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A25 1.94318 -0.00000 0.00000 -0.00000 -0.00000 1.94318 A26 1.90850 -0.00000 0.00000 0.00000 0.00000 1.90850 A27 2.09078 -0.00000 0.00000 0.00000 0.00000 2.09078 A28 2.11263 -0.00000 0.00000 0.00000 0.00000 2.11263 A29 2.07283 0.00000 0.00000 -0.00000 -0.00000 2.07283 A30 2.08353 0.00000 0.00000 -0.00000 -0.00000 2.08353 A31 2.12270 -0.00000 0.00000 0.00000 0.00000 2.12270 A32 2.07486 -0.00000 0.00000 0.00000 0.00000 2.07486 A33 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A34 2.08754 0.00000 0.00000 0.00000 0.00000 2.08754 A35 2.12416 0.00000 0.00000 0.00000 0.00000 2.12416 A36 2.04494 0.00000 0.00000 0.00000 0.00000 2.04494 A37 2.07996 -0.00000 0.00000 -0.00000 -0.00000 2.07996 A38 2.15716 -0.00000 0.00000 -0.00000 -0.00000 2.15716 A39 2.13958 -0.00000 0.00000 -0.00000 -0.00000 2.13958 A40 2.06785 -0.00000 0.00000 -0.00000 -0.00000 2.06785 A41 2.11445 -0.00000 0.00000 -0.00000 -0.00000 2.11445 A42 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A43 2.23430 -0.00000 0.00000 -0.00000 -0.00000 2.23430 A44 2.04423 0.00000 0.00000 0.00000 0.00000 2.04423 A45 2.00451 0.00000 0.00000 0.00000 0.00000 2.00451 A46 1.96491 0.00000 0.00000 0.00000 0.00000 1.96491 A47 2.18470 -0.00000 0.00000 -0.00000 -0.00000 2.18470 A48 2.13225 -0.00000 0.00000 -0.00000 -0.00000 2.13225 A49 1.95022 0.00000 0.00000 0.00000 0.00000 1.95022 A50 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A51 2.23308 -0.00000 0.00000 -0.00000 -0.00000 2.23308 A52 2.00568 0.00000 0.00000 -0.00000 -0.00000 2.00568 A53 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A54 2.18401 -0.00000 0.00000 -0.00000 -0.00000 2.18401 A55 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A57 2.07508 0.00000 0.00000 0.00000 0.00000 2.07508 A58 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A59 2.10082 0.00000 0.00000 0.00000 0.00000 2.10082 A60 2.07353 0.00000 0.00000 0.00000 0.00000 2.07353 A61 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A62 2.10264 0.00000 0.00000 -0.00000 -0.00000 2.10264 A63 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A64 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A65 2.09497 0.00000 0.00000 -0.00000 -0.00000 2.09497 A66 2.09846 -0.00000 0.00000 -0.00000 -0.00000 2.09846 A67 2.09315 -0.00000 0.00000 -0.00000 -0.00000 2.09315 A68 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A69 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A70 2.10760 -0.00000 0.00000 -0.00000 -0.00000 2.10760 A71 2.07245 0.00000 0.00000 0.00000 0.00000 2.07245 A72 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A73 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 A74 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D2 3.07363 -0.00000 0.00000 -0.00000 -0.00000 3.07363 D3 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D4 3.13703 0.00000 0.00000 0.00000 0.00000 3.13703 D5 -2.98305 -0.00000 0.00000 0.00000 0.00000 -2.98305 D6 -0.94293 0.00000 0.00000 0.00000 0.00000 -0.94293 D7 1.19667 0.00000 0.00000 0.00000 0.00000 1.19667 D8 0.00418 -0.00000 0.00000 -0.00000 -0.00000 0.00418 D9 3.13596 -0.00000 0.00000 -0.00000 -0.00000 3.13596 D10 -0.01362 0.00000 0.00000 0.00000 0.00000 -0.01362 D11 3.13111 -0.00000 0.00000 -0.00000 -0.00000 3.13111 D12 -0.01478 0.00000 0.00000 0.00000 0.00000 -0.01478 D13 -3.02454 0.00000 0.00000 0.00000 0.00000 -3.02454 D14 0.00658 -0.00000 0.00000 -0.00000 -0.00000 0.00658 D15 -3.12539 -0.00000 0.00000 -0.00000 -0.00000 -3.12539 D16 0.01893 -0.00000 0.00000 -0.00000 -0.00000 0.01892 D17 -3.12563 -0.00000 0.00000 -0.00000 -0.00000 -3.12563 D18 3.01312 -0.00000 0.00000 -0.00000 -0.00000 3.01312 D19 -0.13143 0.00000 0.00000 0.00000 0.00000 -0.13143 D20 1.71302 0.00000 0.00000 0.00000 0.00000 1.71302 D21 -0.40241 0.00000 0.00000 0.00000 0.00000 -0.40240 D22 -2.48367 0.00000 0.00000 0.00000 0.00000 -2.48367 D23 -1.26772 -0.00000 0.00000 -0.00000 -0.00000 -1.26772 D24 2.90004 -0.00000 0.00000 -0.00000 -0.00000 2.90004 D25 0.81878 -0.00000 0.00000 -0.00000 -0.00000 0.81878 D26 0.01880 0.00000 0.00000 0.00000 0.00000 0.01880 D27 -3.07011 0.00000 0.00000 0.00000 0.00000 -3.07011 D28 -0.01571 -0.00000 0.00000 -0.00000 -0.00000 -0.01571 D29 3.13271 -0.00000 0.00000 -0.00000 -0.00000 3.13271 D30 1.18976 -0.00000 0.00000 0.00000 0.00000 1.18977 D31 -0.87805 -0.00000 0.00000 0.00000 0.00000 -0.87805 D32 -2.98162 -0.00000 0.00000 0.00000 0.00000 -2.98162 D33 -3.00411 0.00000 0.00000 0.00000 0.00000 -3.00411 D34 1.21126 0.00000 0.00000 0.00000 0.00000 1.21126 D35 -0.89231 0.00000 0.00000 0.00000 0.00000 -0.89231 D36 -0.91469 0.00000 0.00000 0.00000 0.00000 -0.91469 D37 -2.98251 0.00000 0.00000 0.00000 0.00000 -2.98251 D38 1.19710 0.00000 0.00000 0.00000 0.00000 1.19710 D39 -0.09322 -0.00000 0.00000 0.00000 0.00000 -0.09322 D40 -3.10680 -0.00000 0.00000 -0.00000 -0.00000 -3.10680 D41 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 D42 -1.11513 0.00000 0.00000 -0.00000 -0.00000 -1.11513 D43 -2.25988 0.00000 0.00000 0.00000 0.00000 -2.25987 D44 1.00973 -0.00000 0.00000 -0.00000 -0.00000 1.00973 D45 0.21472 0.00000 0.00000 0.00000 0.00000 0.21472 D46 -2.94633 0.00000 0.00000 0.00000 0.00000 -2.94633 D47 -1.81529 -0.00000 0.00000 0.00000 0.00000 -1.81529 D48 1.30685 -0.00000 0.00000 0.00000 0.00000 1.30685 D49 2.37081 -0.00000 0.00000 0.00000 0.00000 2.37081 D50 -0.79024 -0.00000 0.00000 -0.00000 -0.00000 -0.79024 D51 -3.03402 -0.00000 0.00000 -0.00000 -0.00000 -3.03402 D52 0.03723 -0.00000 0.00000 0.00000 0.00000 0.03723 D53 -0.01752 0.00000 0.00000 0.00000 0.00000 -0.01752 D54 3.05372 0.00000 0.00000 0.00000 0.00000 3.05372 D55 -0.00912 -0.00000 0.00000 -0.00000 -0.00000 -0.00912 D56 3.06704 0.00000 0.00000 0.00000 0.00000 3.06704 D57 -3.02399 -0.00000 0.00000 -0.00000 -0.00000 -3.02400 D58 0.05217 0.00000 0.00000 0.00000 0.00000 0.05217 D59 -3.13560 -0.00000 0.00000 -0.00000 -0.00000 -3.13560 D60 -0.04221 -0.00000 0.00000 -0.00000 -0.00000 -0.04221 D61 0.07441 -0.00000 0.00000 -0.00000 -0.00000 0.07440 D62 -3.11540 -0.00000 0.00000 -0.00000 -0.00000 -3.11540 D63 -3.12454 0.00000 0.00000 0.00000 0.00000 -3.12454 D64 0.06644 0.00000 0.00000 0.00000 0.00000 0.06644 D65 0.06572 -0.00000 0.00000 -0.00000 -0.00000 0.06572 D66 -3.02648 -0.00000 0.00000 -0.00000 -0.00000 -3.02648 D67 -0.03045 0.00000 0.00000 0.00000 0.00000 -0.03045 D68 3.05937 0.00000 0.00000 0.00000 0.00000 3.05937 D69 3.04635 0.00000 0.00000 0.00000 0.00000 3.04635 D70 -0.02804 -0.00000 0.00000 -0.00000 -0.00000 -0.02804 D71 0.03904 -0.00000 0.00000 -0.00000 -0.00000 0.03904 D72 3.12112 -0.00000 0.00000 -0.00000 -0.00000 3.12112 D73 -3.08347 -0.00000 0.00000 -0.00000 -0.00000 -3.08347 D74 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D75 0.00522 -0.00000 0.00000 -0.00000 -0.00000 0.00522 D76 3.13958 -0.00000 0.00000 -0.00000 -0.00000 3.13958 D77 -3.12646 -0.00000 0.00000 0.00000 0.00000 -3.12646 D78 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D79 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D80 0.03195 0.00000 0.00000 0.00000 0.00000 0.03195 D81 0.04116 -0.00000 0.00000 0.00000 0.00000 0.04116 D82 -3.10207 0.00000 0.00000 0.00000 0.00000 -3.10207 D83 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D84 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D85 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D86 -3.13624 -0.00000 0.00000 0.00000 0.00000 -3.13624 D87 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D88 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D89 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D90 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D91 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14073 0.00000 0.00000 0.00000 0.00000 -3.14073 D93 3.13714 0.00000 0.00000 -0.00000 -0.00000 3.13714 D94 -0.00294 0.00000 0.00000 -0.00000 -0.00000 -0.00294 D95 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 D96 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D97 3.13975 0.00000 0.00000 -0.00000 -0.00000 3.13975 D98 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D99 0.00047 0.00000 0.00000 -0.00000 -0.00000 0.00047 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D102 -0.00047 0.00000 0.00000 -0.00000 -0.00000 -0.00047 D103 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D104 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D105 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D106 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.364761D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.206908 5.350563 7.782781 2 9 0 0.041801 7.359959 1.085096 3 9 0 2.843912 10.170931 4.826218 4 8 0 2.578978 5.935251 5.058046 5 1 0 1.627480 5.765689 5.066743 6 7 0 4.917506 6.183169 1.624229 7 7 0 4.778964 8.223171 2.626121 8 7 0 4.642672 7.223008 3.540081 9 7 0 1.786866 7.728808 8.793360 10 7 0 0.043607 9.114051 16.068959 11 6 0 4.944596 7.538468 1.504296 12 6 0 4.714666 6.023879 2.918838 13 6 0 4.293806 7.526968 4.905063 14 6 0 2.777944 7.336711 5.163045 15 6 0 1.981104 8.100566 4.056615 16 6 0 1.298784 7.382797 3.072705 17 6 0 0.701699 8.066308 2.021540 18 6 0 0.722312 9.462107 1.946784 19 6 0 1.427307 10.131341 2.916102 20 6 0 2.060457 9.488297 3.941504 21 6 0 2.390104 7.853458 6.489740 22 6 0 2.107930 7.132648 7.634855 23 6 0 1.826140 5.505176 9.429620 24 6 0 1.639196 6.841624 9.794583 25 6 0 1.298460 7.308488 11.141605 26 6 0 1.175309 6.418681 12.218752 27 6 0 0.852908 6.877406 13.484653 28 6 0 0.646287 8.248728 13.699281 29 6 0 0.768429 9.147182 12.627906 30 6 0 1.091017 8.677782 11.366313 31 6 0 0.315080 8.725037 15.001064 32 1 0 5.100049 8.042263 0.560467 33 1 0 4.616572 5.089430 3.452196 34 1 0 1.276759 6.299826 3.072214 35 1 0 0.151048 9.959905 1.165948 36 1 0 2.330004 8.930687 6.602735 37 1 0 1.746360 4.627275 10.056178 38 1 0 1.335568 5.354829 12.072948 39 1 0 0.759925 6.184258 14.313744 40 1 0 0.608827 10.206963 12.795981 41 1 0 1.188168 9.363827 10.531922 42 1 0 4.583061 8.558536 5.099232 43 1 0 4.836432 6.859945 5.580937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.320133 0.000000 3 F 5.690606 5.454300 0.000000 4 O 2.811490 4.924570 4.250285 0.000000 5 H 2.808011 4.572701 4.576431 0.966528 0.000000 6 N 6.779996 5.044601 5.518584 4.161883 4.780111 7 N 6.438826 5.055750 3.518327 3.998596 4.682702 8 N 5.238273 5.216677 3.685096 2.867293 3.680470 9 N 2.617968 7.911930 4.776979 4.218633 4.215082 10 N 9.354382 15.086185 11.634343 11.737678 11.609002 11 C 7.190357 4.923921 4.730529 4.560218 5.180447 12 C 5.513632 5.194554 4.933139 3.024107 3.769731 13 C 4.168110 5.718356 3.016447 2.344697 3.199616 14 C 3.336747 4.910874 2.854927 1.419403 1.949603 15 C 4.636574 3.624820 2.371316 2.459453 2.568474 16 C 5.209557 2.351833 3.638120 2.770536 2.588295 17 C 6.544679 1.345854 4.109104 4.157638 3.927236 18 C 7.291617 2.371630 3.646197 5.056271 4.921075 19 C 6.866453 3.598996 2.378420 4.849891 4.870754 20 C 5.647805 4.094370 1.364738 3.760275 3.912984 21 C 2.823119 5.913395 2.888586 2.401030 2.639185 22 C 1.790951 6.871674 4.202532 2.880207 2.948662 23 C 1.697342 8.732420 6.632981 4.456724 4.375160 24 C 2.567666 8.869921 6.100842 4.913195 4.848736 25 C 3.992549 10.134851 7.103951 6.366726 6.276338 26 C 4.677918 11.230723 8.456546 7.312982 7.195977 27 C 6.056064 12.435424 9.475226 8.653016 8.526259 28 C 6.770515 12.659897 9.341074 9.151963 9.035980 29 C 6.321296 11.702932 8.137691 8.420058 8.327283 30 C 5.015706 10.418298 6.933612 7.037737 6.960794 31 C 8.189609 13.985431 10.583624 10.572216 10.448486 32 H 8.232699 5.130950 5.274278 5.569875 6.127646 33 H 4.962724 5.629120 5.554450 2.728727 3.463922 34 H 4.894458 2.568587 4.529674 2.402544 2.094387 35 H 8.321964 2.603497 4.549024 6.102550 5.915024 36 H 3.771598 6.176358 2.226729 3.379452 3.587482 37 H 2.429729 9.531704 7.699949 5.233104 5.119040 38 H 4.377760 11.243988 8.830913 7.147853 7.024309 39 H 6.741090 13.300192 10.499987 9.436043 9.297036 40 H 7.160354 12.065313 8.277320 9.055643 8.972385 41 H 4.970101 9.724822 5.995662 6.607027 6.558031 42 H 4.810263 6.178424 2.387257 3.301465 4.066511 43 H 3.747099 6.591744 3.937304 2.494909 3.429164 6 7 8 9 10 6 N 0.000000 7 N 2.276969 0.000000 8 N 2.197109 1.361698 0.000000 9 N 7.974105 6.872545 6.000700 0.000000 10 N 15.524020 14.280307 13.479622 7.608692 0.000000 11 C 1.360865 1.324667 2.082089 7.945939 15.447704 12 C 1.320050 2.219618 1.352419 6.781504 14.293132 13 C 3.599815 2.431800 1.441275 4.630804 12.050544 14 C 4.293205 3.350504 2.474702 3.783538 11.383079 15 C 4.267947 3.144736 2.849712 4.755280 12.209728 16 C 4.078276 3.607952 3.380171 5.751855 13.171003 17 C 4.634338 4.124829 4.306784 6.866516 14.101803 18 C 5.334334 4.295682 4.787627 7.142353 14.142758 19 C 5.425725 3.867662 4.380219 6.359529 13.264507 20 C 4.945338 3.274303 3.458397 5.168284 12.299711 21 C 5.731564 4.557509 3.764574 2.384554 9.942665 22 C 6.702451 5.780231 4.816664 1.341873 8.906262 23 C 8.422610 7.899004 6.750590 2.313203 7.764163 24 C 8.828112 7.946927 6.948749 1.345863 6.861314 25 C 10.244232 9.244675 8.305072 2.435049 5.395696 26 C 11.238480 10.404858 9.380238 3.718029 4.834239 27 C 12.556775 11.624660 10.647829 4.858538 3.512291 28 C 12.973694 11.819244 10.965060 5.063526 2.593719 29 C 12.127700 10.815446 10.064828 4.213400 3.516719 30 C 10.759801 9.497293 8.716680 2.829283 4.837590 31 C 14.373000 13.165004 12.342539 6.457106 1.168516 32 H 2.149683 2.098273 3.123855 8.880088 16.347160 33 H 2.151347 3.244858 2.135547 6.595573 14.010435 34 H 3.919860 4.020409 3.521439 5.918929 13.354996 35 H 6.098596 5.154217 5.770771 8.113638 14.927382 36 H 6.247363 4.723499 4.200530 2.557019 9.740155 37 H 9.141922 8.793912 7.588542 3.349008 7.693118 38 H 11.076649 10.455950 9.340067 4.073713 5.636402 39 H 13.353250 12.526387 11.498980 5.823649 3.489639 40 H 12.631852 11.169222 10.528417 4.852835 3.496615 41 H 10.167180 8.757659 8.087184 2.460554 5.659610 42 H 4.222543 2.503423 2.053811 4.706776 11.884871 43 H 4.014989 3.254631 2.081934 4.513805 11.749501 11 12 13 14 15 11 C 0.000000 12 C 2.085133 0.000000 13 C 3.462496 2.526161 0.000000 14 C 4.256939 3.242049 1.549384 0.000000 15 C 3.951275 3.616563 2.529322 1.562887 0.000000 16 C 3.971912 3.679481 3.514040 2.561164 1.396005 17 C 4.306777 4.591357 4.637761 3.835643 2.404076 18 C 4.660886 5.357722 5.025112 4.368897 2.808868 19 C 4.592114 5.260987 4.353797 3.831831 2.394057 20 C 4.249715 4.482507 3.124597 2.576096 1.394756 21 C 5.610642 4.637056 2.498376 1.475658 2.479604 22 C 6.767209 5.501386 3.519276 2.569125 3.709009 23 C 8.756130 7.141632 5.536121 4.739632 5.969023 24 C 8.952101 7.576482 5.605716 4.795102 5.884395 25 C 10.306547 8.996364 6.922015 6.158964 7.161736 26 C 11.413195 9.958479 8.027663 7.293436 8.372486 27 C 12.677061 11.281761 9.266665 8.553706 9.573758 28 C 12.949811 11.735400 9.547963 8.845511 9.735743 29 C 11.990122 10.935895 8.642666 7.939779 8.719691 30 C 10.649295 9.567333 7.302738 6.566941 7.386278 31 C 14.317930 13.138980 10.917640 10.236199 11.088127 32 H 1.081104 3.127988 4.448715 5.203239 4.685538 33 H 3.146379 1.080411 2.855974 3.370138 4.046968 34 H 4.176796 3.452372 3.737350 2.774935 2.169749 35 H 5.381072 6.276268 6.087907 5.455136 3.893868 36 H 5.896478 5.263767 2.951108 2.194110 2.700659 37 H 9.583237 7.855123 6.436745 5.687526 6.936397 38 H 11.379357 9.780779 8.052821 7.331784 8.498081 39 H 13.543534 12.062735 10.139747 9.441178 10.505818 40 H 12.386360 11.485384 9.111972 8.438313 9.093765 41 H 9.946895 9.030531 6.684354 5.954949 6.644861 42 H 3.754306 3.346031 1.088808 2.180683 2.840241 43 H 4.134138 2.792956 1.093694 2.153906 3.466352 16 17 18 19 20 16 C 0.000000 17 C 1.388757 0.000000 18 C 2.433833 1.397951 0.000000 19 C 2.756000 2.364553 1.372759 0.000000 20 C 2.401684 2.748552 2.402129 1.365955 0.000000 21 C 3.617821 4.781300 5.099777 4.345873 3.045467 22 C 4.640097 5.861614 6.300831 5.632232 4.380888 23 C 6.649356 7.918549 8.536309 7.999149 6.785246 24 C 6.752214 7.924579 8.324395 7.627623 6.437458 25 C 8.069242 9.170932 9.461223 8.697355 7.561326 26 C 9.197551 10.340315 10.722918 10.019313 8.872365 27 C 10.433738 11.525594 11.824557 11.073044 9.967277 28 C 10.681746 11.679298 11.815213 10.974114 9.937334 29 C 9.731197 10.661508 10.685863 9.783753 8.788587 30 C 8.396671 9.372846 9.459314 8.580908 7.531568 31 C 12.043879 13.001979 13.081411 12.217243 11.222422 32 H 4.603895 4.634738 4.806497 4.837593 4.770907 33 H 4.051082 5.121993 6.045811 5.989965 5.111084 34 H 1.083195 2.134261 3.402061 3.837648 3.396497 35 H 3.405071 2.149643 1.088049 2.172847 3.401760 36 H 3.990049 4.938206 4.954287 3.980916 2.732350 37 H 7.520779 8.801913 9.496659 9.020932 7.817763 38 H 9.225962 10.429991 10.944633 10.328180 9.150486 39 H 11.317589 12.435586 12.794038 12.080195 10.963185 40 H 10.148598 10.985427 10.875328 9.914012 9.001415 41 H 7.718590 8.622460 8.598329 7.658131 6.649059 42 H 4.034309 4.977896 5.065545 4.147114 2.927170 43 H 4.368015 5.587543 6.074890 5.424528 4.159569 21 22 23 24 25 21 C 0.000000 22 C 1.382201 0.000000 23 C 3.804652 2.439109 0.000000 24 C 3.536900 2.229088 1.397941 0.000000 25 C 4.809213 3.603256 2.541903 1.465786 0.000000 26 C 6.029585 4.731981 3.006215 2.504130 1.402558 27 C 7.228033 5.988353 4.390158 3.773082 2.423680 28 C 7.427962 6.337137 5.210483 4.267608 2.801980 29 C 6.479246 5.548258 4.961047 3.755203 2.422978 30 C 5.113521 4.164773 3.789012 2.478369 1.403030 31 C 8.803863 7.746680 6.609977 5.692800 4.227183 32 H 6.521942 7.734800 9.788624 9.934180 11.267252 33 H 4.671583 5.287972 6.609762 7.222245 8.663780 34 H 3.915711 4.711914 6.430389 6.753899 8.132216 35 H 6.147621 7.325949 9.536185 9.294708 10.385581 36 H 1.084805 2.085074 4.469819 3.876763 4.929193 37 H 4.852025 3.502917 1.081503 2.232321 2.927058 38 H 6.207045 4.842917 2.692665 2.737462 2.164615 39 H 8.164481 6.879253 5.045060 4.650598 3.408281 40 H 6.962802 6.191603 5.909403 4.625533 3.407890 41 H 4.479408 3.770560 4.063406 2.666196 2.146695 42 H 2.690671 3.819531 5.972929 5.801763 6.990100 43 H 2.792403 3.426028 5.070466 5.289373 6.606017 26 27 28 29 30 26 C 0.000000 27 C 1.384513 0.000000 28 C 2.412655 1.403311 0.000000 29 C 2.788849 2.427558 1.403561 0.000000 30 C 2.416050 2.790236 2.413424 1.384203 0.000000 31 C 3.714907 2.450000 1.425204 2.452674 3.716952 32 H 12.407869 13.653926 13.874691 12.868832 11.543072 33 H 9.511135 10.863343 11.434469 10.745566 9.377582 34 H 9.147873 10.437057 10.822674 9.983841 8.630252 35 H 11.651346 12.717897 12.659298 11.507309 10.323508 36 H 6.259643 7.332024 7.325362 6.228006 4.928561 37 H 2.865652 4.197117 5.253312 5.291474 4.307265 38 H 1.085690 2.131693 3.390387 3.874477 3.406047 39 H 2.148602 1.084662 2.156969 3.408965 3.874873 40 H 3.873652 3.408783 2.156859 1.084831 2.148221 41 H 3.394031 3.874702 3.401360 2.148549 1.084575 42 H 8.177978 9.330356 9.463351 8.460428 7.175297 43 H 7.593360 8.850848 9.240863 8.452211 7.127639 31 32 33 34 35 31 C 0.000000 32 H 15.228031 0.000000 33 H 12.849000 4.161138 0.000000 34 H 12.210813 4.895151 3.572645 0.000000 35 H 13.891085 5.341963 6.992093 4.277529 0.000000 36 H 8.639105 6.706076 5.468962 4.527177 5.946915 37 H 6.579674 10.633809 7.215558 7.196784 10.488954 38 H 4.579690 12.406886 9.227826 9.050397 11.898422 39 H 2.669430 14.541028 11.577806 11.253999 13.692728 40 H 2.672973 13.212297 11.382332 10.500643 11.641661 41 H 4.598213 10.792555 8.952482 8.064936 9.442054 42 H 10.783768 4.597195 3.840384 4.488007 6.089113 43 H 10.614141 5.164541 2.777517 4.390751 7.145257 36 37 38 39 40 36 H 0.000000 37 H 5.548536 0.000000 38 H 6.610513 2.182990 0.000000 39 H 8.334727 4.639410 2.457740 0.000000 40 H 6.553443 6.319290 4.959248 4.302162 0.000000 41 H 4.114597 4.792999 4.297506 4.959358 2.484447 42 H 2.734097 6.933469 8.333226 10.254794 8.817698 43 H 3.407965 5.878872 7.527790 9.661076 9.007332 41 42 43 41 H 0.000000 42 H 6.456618 0.000000 43 H 6.640144 1.783661 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3460433 0.0570036 0.0542715 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2810.0498693347 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-28350.chk" B after Tr= -0.000003 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36813027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2542 1752. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3212 2798. Error on total polarization charges = 0.00474 SCF Done: E(RM06L) = -1754.60264451 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001459 0.000000315 0.000000729 2 9 0.000001714 -0.000003659 -0.000000323 3 9 -0.000001403 -0.000000391 -0.000000983 4 8 0.000001793 -0.000000391 0.000000712 5 1 0.000001713 -0.000001099 0.000000605 6 7 0.000002419 -0.000000007 0.000001295 7 7 0.000000535 0.000000180 0.000000349 8 7 0.000001217 0.000000506 0.000000867 9 7 -0.000000602 0.000000683 -0.000000111 10 7 -0.000003456 0.000002064 -0.000001038 11 6 0.000001432 -0.000000080 0.000000667 12 6 0.000002025 0.000000269 0.000001205 13 6 0.000000539 0.000000734 0.000000490 14 6 0.000000708 -0.000000324 0.000000110 15 6 0.000000218 -0.000001035 -0.000000454 16 6 0.000001091 -0.000002103 -0.000000202 17 6 0.000000937 -0.000002845 -0.000000574 18 6 0.000000075 -0.000002612 -0.000000866 19 6 -0.000000923 -0.000003103 -0.000001268 20 6 -0.000000665 -0.000000807 -0.000000808 21 6 -0.000000023 0.000000086 -0.000000216 22 6 0.000000092 0.000000133 0.000000198 23 6 0.000000801 0.000000707 0.000000920 24 6 -0.000000191 0.000000572 0.000000251 25 6 -0.000000879 0.000001014 -0.000000117 26 6 -0.000000520 0.000001354 0.000000258 27 6 -0.000001156 0.000001584 -0.000000058 28 6 -0.000002222 0.000001578 -0.000000597 29 6 -0.000002582 0.000001220 -0.000000955 30 6 -0.000001927 0.000000996 -0.000000673 31 6 -0.000002850 0.000001780 -0.000000993 32 1 0.000001289 -0.000000372 0.000000609 33 1 0.000002681 0.000000413 0.000001600 34 1 0.000001919 -0.000002090 0.000000261 35 1 -0.000000164 -0.000003778 -0.000001312 36 1 -0.000000894 0.000000108 -0.000000452 37 1 0.000001322 0.000000836 0.000001107 38 1 0.000000304 0.000001354 0.000000645 39 1 -0.000000877 0.000001844 0.000000215 40 1 -0.000003387 0.000001195 -0.000001409 41 1 -0.000002191 0.000000738 -0.000000990 42 1 -0.000000247 0.000001065 0.000000265 43 1 0.000000878 0.000001367 0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003778 RMS 0.000001321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000680 RMS 0.000000092 Search for a local minimum. Step number 28 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 28 DE= 2.27D-11 DEPred=-1.36D-12 R=-1.67D+01 Trust test=-1.67D+01 RLast= 8.82D-06 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00122 0.00363 0.00616 0.00892 0.01109 Eigenvalues --- 0.01214 0.01542 0.01553 0.01637 0.01798 Eigenvalues --- 0.01822 0.01832 0.01995 0.02041 0.02047 Eigenvalues --- 0.02096 0.02119 0.02127 0.02146 0.02170 Eigenvalues --- 0.02173 0.02196 0.02205 0.02211 0.02213 Eigenvalues --- 0.02267 0.02302 0.02312 0.02442 0.02460 Eigenvalues --- 0.02480 0.03411 0.03871 0.04655 0.05142 Eigenvalues --- 0.05521 0.06309 0.06352 0.06989 0.07323 Eigenvalues --- 0.08249 0.08485 0.09351 0.12752 0.14893 Eigenvalues --- 0.15360 0.15740 0.15957 0.15959 0.15993 Eigenvalues --- 0.16001 0.16010 0.16012 0.16048 0.16076 Eigenvalues --- 0.16489 0.17374 0.20307 0.21469 0.22081 Eigenvalues --- 0.22562 0.22939 0.23369 0.23581 0.23738 Eigenvalues --- 0.23809 0.24325 0.24780 0.24914 0.24956 Eigenvalues --- 0.25001 0.25121 0.25295 0.26060 0.26097 Eigenvalues --- 0.26270 0.29229 0.32496 0.33915 0.34118 Eigenvalues --- 0.34265 0.34726 0.34869 0.35042 0.35090 Eigenvalues --- 0.35145 0.35175 0.35328 0.35491 0.35617 Eigenvalues --- 0.35920 0.36246 0.36360 0.37801 0.39161 Eigenvalues --- 0.40359 0.41389 0.41602 0.41640 0.42310 Eigenvalues --- 0.43561 0.44020 0.44724 0.45059 0.45355 Eigenvalues --- 0.46025 0.46370 0.46677 0.46973 0.49377 Eigenvalues --- 0.50205 0.50759 0.51121 0.51419 0.52616 Eigenvalues --- 0.53305 0.53550 0.54597 0.55053 0.55776 Eigenvalues --- 0.59188 0.66246 1.22466 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-4.99955051D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.22331321D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38441 0.00000 0.00000 0.00000 0.00000 3.38441 R2 3.20751 0.00000 0.00000 0.00000 0.00000 3.20751 R3 2.54329 -0.00000 0.00000 -0.00000 -0.00000 2.54329 R4 2.57898 -0.00000 0.00000 -0.00000 -0.00000 2.57898 R5 1.82647 0.00000 0.00000 0.00000 0.00000 1.82647 R6 2.68228 -0.00000 0.00000 0.00000 0.00000 2.68228 R7 2.57166 -0.00000 0.00000 -0.00000 -0.00000 2.57166 R8 2.49453 -0.00000 0.00000 -0.00000 -0.00000 2.49453 R9 2.57324 0.00000 0.00000 0.00000 0.00000 2.57324 R10 2.50326 -0.00000 0.00000 -0.00000 -0.00000 2.50326 R11 2.55570 0.00000 0.00000 0.00000 0.00000 2.55570 R12 2.72362 -0.00000 0.00000 -0.00000 -0.00000 2.72362 R13 2.53577 0.00000 0.00000 0.00000 0.00000 2.53577 R14 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R15 2.20817 0.00000 0.00000 0.00000 0.00000 2.20818 R16 2.04299 -0.00000 0.00000 -0.00000 -0.00000 2.04299 R17 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R18 2.92791 -0.00000 0.00000 -0.00000 -0.00000 2.92791 R19 2.05755 0.00000 0.00000 0.00000 0.00000 2.05755 R20 2.06678 0.00000 0.00000 0.00000 0.00000 2.06678 R21 2.95343 0.00000 0.00000 0.00000 0.00000 2.95343 R22 2.78859 0.00000 0.00000 0.00000 0.00000 2.78859 R23 2.63807 -0.00000 0.00000 -0.00000 -0.00000 2.63807 R24 2.63571 -0.00000 0.00000 -0.00000 -0.00000 2.63571 R25 2.62437 -0.00000 0.00000 -0.00000 -0.00000 2.62437 R26 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R27 2.64174 -0.00000 0.00000 -0.00000 -0.00000 2.64174 R28 2.59414 -0.00000 0.00000 -0.00000 -0.00000 2.59414 R29 2.05612 -0.00000 0.00000 -0.00000 -0.00000 2.05611 R30 2.58128 -0.00000 0.00000 -0.00000 -0.00000 2.58128 R31 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R32 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 R33 2.64173 0.00000 0.00000 -0.00000 -0.00000 2.64173 R34 2.04374 0.00000 0.00000 0.00000 0.00000 2.04375 R35 2.76993 0.00000 0.00000 0.00000 0.00000 2.76994 R36 2.65045 0.00000 0.00000 0.00000 0.00000 2.65045 R37 2.65134 0.00000 0.00000 0.00000 0.00000 2.65134 R38 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R39 2.05166 0.00000 0.00000 0.00000 0.00000 2.05166 R40 2.65187 0.00000 0.00000 0.00000 0.00000 2.65187 R41 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R42 2.65235 0.00000 0.00000 0.00000 0.00000 2.65235 R43 2.69325 0.00000 0.00000 -0.00000 -0.00000 2.69325 R44 2.61576 0.00000 0.00000 0.00000 0.00000 2.61576 R45 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R46 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 A1 1.54789 0.00000 0.00000 0.00000 0.00000 1.54789 A2 1.88656 -0.00000 0.00000 -0.00000 -0.00000 1.88656 A3 1.78203 0.00000 0.00000 0.00000 0.00000 1.78203 A4 1.77346 0.00000 0.00000 0.00000 0.00000 1.77346 A5 1.91516 -0.00000 0.00000 -0.00000 -0.00000 1.91516 A6 2.10016 0.00000 0.00000 -0.00000 -0.00000 2.10016 A7 2.25870 0.00000 0.00000 0.00000 0.00000 2.25870 A8 1.95590 0.00000 0.00000 0.00000 0.00000 1.95590 A9 2.02378 -0.00000 0.00000 -0.00000 -0.00000 2.02378 A10 2.14587 0.00000 0.00000 0.00000 0.00000 2.14587 A11 2.11350 0.00000 0.00000 0.00000 0.00000 2.11350 A12 1.93017 -0.00000 0.00000 0.00000 0.00000 1.93017 A13 2.21739 0.00000 0.00000 -0.00000 -0.00000 2.21739 A14 2.13562 0.00000 0.00000 0.00000 0.00000 2.13562 A15 1.94831 -0.00000 0.00000 -0.00000 -0.00000 1.94831 A16 1.88010 0.00000 0.00000 0.00000 0.00000 1.88010 A17 1.91404 0.00000 0.00000 0.00000 0.00000 1.91404 A18 1.92470 -0.00000 0.00000 -0.00000 -0.00000 1.92470 A19 1.88349 -0.00000 0.00000 -0.00000 -0.00000 1.88349 A20 1.91326 -0.00000 0.00000 -0.00000 -0.00000 1.91326 A21 1.81942 -0.00000 0.00000 -0.00000 -0.00000 1.81942 A22 1.93770 0.00000 0.00000 0.00000 0.00000 1.93770 A23 1.95565 -0.00000 0.00000 0.00000 0.00000 1.95565 A24 1.89751 -0.00000 0.00000 -0.00000 -0.00000 1.89751 A25 1.94318 0.00000 0.00000 0.00000 0.00000 1.94318 A26 1.90850 0.00000 0.00000 -0.00000 -0.00000 1.90850 A27 2.09078 0.00000 0.00000 -0.00000 -0.00000 2.09078 A28 2.11263 0.00000 0.00000 -0.00000 -0.00000 2.11263 A29 2.07283 -0.00000 0.00000 0.00000 0.00000 2.07283 A30 2.08353 -0.00000 0.00000 0.00000 0.00000 2.08353 A31 2.12270 0.00000 0.00000 -0.00000 -0.00000 2.12270 A32 2.07486 0.00000 0.00000 0.00000 0.00000 2.07486 A33 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 A34 2.08754 -0.00000 0.00000 -0.00000 -0.00000 2.08754 A35 2.12416 -0.00000 0.00000 -0.00000 -0.00000 2.12416 A36 2.04494 -0.00000 0.00000 -0.00000 -0.00000 2.04493 A37 2.07996 0.00000 0.00000 0.00000 0.00000 2.07996 A38 2.15716 0.00000 0.00000 0.00000 0.00000 2.15716 A39 2.13958 0.00000 0.00000 0.00000 0.00000 2.13958 A40 2.06785 0.00000 0.00000 0.00000 0.00000 2.06785 A41 2.11445 0.00000 0.00000 0.00000 0.00000 2.11445 A42 2.09899 -0.00000 0.00000 -0.00000 -0.00000 2.09899 A43 2.23430 0.00000 0.00000 0.00000 0.00000 2.23430 A44 2.04423 -0.00000 0.00000 -0.00000 -0.00000 2.04423 A45 2.00451 -0.00000 0.00000 -0.00000 -0.00000 2.00451 A46 1.96491 -0.00000 0.00000 -0.00000 -0.00000 1.96491 A47 2.18470 0.00000 0.00000 0.00000 0.00000 2.18470 A48 2.13225 0.00000 0.00000 0.00000 0.00000 2.13225 A49 1.95022 -0.00000 0.00000 -0.00000 -0.00000 1.95022 A50 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A51 2.23308 0.00000 0.00000 0.00000 0.00000 2.23308 A52 2.00568 0.00000 0.00000 0.00000 0.00000 2.00568 A53 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09347 A54 2.18401 0.00000 0.00000 0.00000 0.00000 2.18401 A55 2.12246 0.00000 0.00000 0.00000 0.00000 2.12246 A56 2.08564 -0.00000 0.00000 -0.00000 -0.00000 2.08564 A57 2.07508 -0.00000 0.00000 -0.00000 -0.00000 2.07508 A58 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A59 2.10082 -0.00000 0.00000 -0.00000 -0.00000 2.10082 A60 2.07353 0.00000 0.00000 -0.00000 -0.00000 2.07353 A61 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A62 2.10264 -0.00000 0.00000 0.00000 0.00000 2.10264 A63 2.08857 -0.00000 0.00000 -0.00000 -0.00000 2.08857 A64 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A65 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A66 2.09846 0.00000 0.00000 0.00000 0.00000 2.09846 A67 2.09315 0.00000 0.00000 0.00000 0.00000 2.09315 A68 2.08780 -0.00000 0.00000 -0.00000 -0.00000 2.08780 A69 2.10224 -0.00000 0.00000 -0.00000 -0.00000 2.10224 A70 2.10760 0.00000 0.00000 0.00000 0.00000 2.10760 A71 2.07245 -0.00000 0.00000 -0.00000 -0.00000 2.07245 A72 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A73 3.14021 0.00000 0.00000 0.00000 0.00000 3.14021 A74 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D2 3.07363 0.00000 0.00000 0.00000 0.00000 3.07363 D3 0.00449 -0.00000 0.00000 -0.00000 -0.00000 0.00449 D4 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D5 -2.98305 -0.00000 0.00000 -0.00000 -0.00000 -2.98305 D6 -0.94293 -0.00000 0.00000 -0.00000 -0.00000 -0.94293 D7 1.19667 -0.00000 0.00000 -0.00000 -0.00000 1.19667 D8 0.00418 0.00000 0.00000 0.00000 0.00000 0.00418 D9 3.13596 0.00000 0.00000 0.00000 0.00000 3.13596 D10 -0.01362 -0.00000 0.00000 -0.00000 -0.00000 -0.01362 D11 3.13111 0.00000 0.00000 0.00000 0.00000 3.13111 D12 -0.01478 -0.00000 0.00000 -0.00000 -0.00000 -0.01478 D13 -3.02454 -0.00000 0.00000 0.00000 0.00000 -3.02453 D14 0.00658 0.00000 0.00000 0.00000 0.00000 0.00658 D15 -3.12539 0.00000 0.00000 0.00000 0.00000 -3.12539 D16 0.01892 0.00000 0.00000 0.00000 0.00000 0.01892 D17 -3.12563 0.00000 0.00000 0.00000 0.00000 -3.12563 D18 3.01312 0.00000 0.00000 -0.00000 -0.00000 3.01312 D19 -0.13143 -0.00000 0.00000 -0.00000 -0.00000 -0.13143 D20 1.71302 -0.00000 0.00000 -0.00000 -0.00000 1.71302 D21 -0.40240 -0.00000 0.00000 -0.00000 -0.00000 -0.40241 D22 -2.48367 -0.00000 0.00000 -0.00000 -0.00000 -2.48367 D23 -1.26772 0.00000 0.00000 0.00000 0.00000 -1.26772 D24 2.90004 0.00000 0.00000 0.00000 0.00000 2.90004 D25 0.81878 -0.00000 0.00000 0.00000 0.00000 0.81878 D26 0.01880 -0.00000 0.00000 -0.00000 -0.00000 0.01880 D27 -3.07011 -0.00000 0.00000 -0.00000 -0.00000 -3.07011 D28 -0.01571 0.00000 0.00000 0.00000 0.00000 -0.01571 D29 3.13271 0.00000 0.00000 0.00000 0.00000 3.13271 D30 1.18977 0.00000 0.00000 -0.00000 -0.00000 1.18976 D31 -0.87805 0.00000 0.00000 -0.00000 -0.00000 -0.87805 D32 -2.98162 -0.00000 0.00000 -0.00000 -0.00000 -2.98162 D33 -3.00411 0.00000 0.00000 -0.00000 -0.00000 -3.00411 D34 1.21126 0.00000 0.00000 -0.00000 -0.00000 1.21126 D35 -0.89231 -0.00000 0.00000 -0.00000 -0.00000 -0.89231 D36 -0.91469 -0.00000 0.00000 -0.00000 -0.00000 -0.91469 D37 -2.98251 -0.00000 0.00000 -0.00000 -0.00000 -2.98251 D38 1.19710 -0.00000 0.00000 -0.00000 -0.00000 1.19710 D39 -0.09322 0.00000 0.00000 0.00000 0.00000 -0.09322 D40 -3.10680 0.00000 0.00000 0.00000 0.00000 -3.10680 D41 1.89845 -0.00000 0.00000 -0.00000 -0.00000 1.89845 D42 -1.11513 0.00000 0.00000 0.00000 0.00000 -1.11513 D43 -2.25987 -0.00000 0.00000 0.00000 0.00000 -2.25987 D44 1.00973 0.00000 0.00000 0.00000 0.00000 1.00973 D45 0.21472 -0.00000 0.00000 -0.00000 -0.00000 0.21472 D46 -2.94633 -0.00000 0.00000 0.00000 0.00000 -2.94633 D47 -1.81529 0.00000 0.00000 -0.00000 -0.00000 -1.81529 D48 1.30685 0.00000 0.00000 0.00000 0.00000 1.30685 D49 2.37081 0.00000 0.00000 0.00000 0.00000 2.37081 D50 -0.79024 0.00000 0.00000 0.00000 0.00000 -0.79024 D51 -3.03402 0.00000 0.00000 0.00000 0.00000 -3.03402 D52 0.03723 0.00000 0.00000 -0.00000 -0.00000 0.03723 D53 -0.01752 -0.00000 0.00000 -0.00000 -0.00000 -0.01752 D54 3.05372 -0.00000 0.00000 -0.00000 -0.00000 3.05372 D55 -0.00912 0.00000 0.00000 0.00000 0.00000 -0.00912 D56 3.06704 -0.00000 0.00000 -0.00000 -0.00000 3.06704 D57 -3.02400 0.00000 0.00000 0.00000 0.00000 -3.02399 D58 0.05217 -0.00000 0.00000 -0.00000 -0.00000 0.05217 D59 -3.13560 0.00000 0.00000 0.00000 0.00000 -3.13560 D60 -0.04221 0.00000 0.00000 0.00000 0.00000 -0.04221 D61 0.07440 0.00000 0.00000 0.00000 0.00000 0.07441 D62 -3.11540 0.00000 0.00000 0.00000 0.00000 -3.11540 D63 -3.12454 -0.00000 0.00000 -0.00000 -0.00000 -3.12454 D64 0.06644 -0.00000 0.00000 -0.00000 -0.00000 0.06644 D65 0.06572 0.00000 0.00000 0.00000 0.00000 0.06573 D66 -3.02648 0.00000 0.00000 0.00000 0.00000 -3.02648 D67 -0.03045 -0.00000 0.00000 -0.00000 -0.00000 -0.03045 D68 3.05937 -0.00000 0.00000 -0.00000 -0.00000 3.05937 D69 3.04635 -0.00000 0.00000 -0.00000 -0.00000 3.04635 D70 -0.02804 0.00000 0.00000 0.00000 0.00000 -0.02804 D71 0.03904 0.00000 0.00000 0.00000 0.00000 0.03904 D72 3.12112 0.00000 0.00000 0.00000 0.00000 3.12112 D73 -3.08347 0.00000 0.00000 0.00000 0.00000 -3.08347 D74 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D75 0.00522 0.00000 0.00000 0.00000 0.00000 0.00522 D76 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D77 -3.12646 0.00000 0.00000 -0.00000 -0.00000 -3.12646 D78 0.00790 -0.00000 0.00000 -0.00000 -0.00000 0.00790 D79 -3.10800 -0.00000 0.00000 -0.00000 -0.00000 -3.10800 D80 0.03195 -0.00000 0.00000 -0.00000 -0.00000 0.03195 D81 0.04116 -0.00000 0.00000 -0.00000 -0.00000 0.04116 D82 -3.10207 -0.00000 0.00000 -0.00000 -0.00000 -3.10207 D83 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D84 0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D85 0.00149 0.00000 0.00000 -0.00000 -0.00000 0.00149 D86 -3.13624 0.00000 0.00000 -0.00000 -0.00000 -3.13624 D87 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D88 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D89 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D90 3.14018 -0.00000 0.00000 -0.00000 -0.00000 3.14018 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14073 -0.00000 0.00000 -0.00000 -0.00000 -3.14073 D93 3.13714 -0.00000 0.00000 0.00000 0.00000 3.13714 D94 -0.00294 -0.00000 0.00000 0.00000 0.00000 -0.00294 D95 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D96 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D97 3.13975 -0.00000 0.00000 0.00000 0.00000 3.13975 D98 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D99 0.00047 0.00000 0.00000 -0.00000 -0.00000 0.00047 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D102 -0.00047 -0.00000 0.00000 0.00000 0.00000 -0.00047 D103 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D105 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D106 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.390701D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.206912 5.350561 7.782782 2 9 0 0.041800 7.359959 1.085097 3 9 0 2.843913 10.170932 4.826216 4 8 0 2.578980 5.935250 5.058045 5 1 0 1.627482 5.765688 5.066746 6 7 0 4.917504 6.183170 1.624227 7 7 0 4.778961 8.223171 2.626120 8 7 0 4.642672 7.223009 3.540080 9 7 0 1.786867 7.728807 8.793361 10 7 0 0.043603 9.114053 16.068958 11 6 0 4.944593 7.538469 1.504294 12 6 0 4.714665 6.023879 2.918837 13 6 0 4.293807 7.526968 4.905062 14 6 0 2.777945 7.336711 5.163045 15 6 0 1.981104 8.100566 4.056615 16 6 0 1.298784 7.382798 3.072705 17 6 0 0.701699 8.066308 2.021540 18 6 0 0.722312 9.462107 1.946785 19 6 0 1.427307 10.131339 2.916102 20 6 0 2.060457 9.488297 3.941505 21 6 0 2.390105 7.853458 6.489740 22 6 0 2.107932 7.132647 7.634856 23 6 0 1.826142 5.505175 9.429622 24 6 0 1.639197 6.841623 9.794584 25 6 0 1.298460 7.308487 11.141605 26 6 0 1.175306 6.418681 12.218753 27 6 0 0.852904 6.877406 13.484654 28 6 0 0.646286 8.248729 13.699281 29 6 0 0.768431 9.147183 12.627906 30 6 0 1.091019 8.677782 11.366313 31 6 0 0.315078 8.725039 15.001064 32 1 0 5.100045 8.042264 0.560465 33 1 0 4.616573 5.089430 3.452195 34 1 0 1.276760 6.299827 3.072213 35 1 0 0.151048 9.959906 1.165949 36 1 0 2.330004 8.930686 6.602736 37 1 0 1.746363 4.627274 10.056180 38 1 0 1.335563 5.354828 12.072949 39 1 0 0.759918 6.184258 14.313745 40 1 0 0.608830 10.206964 12.795981 41 1 0 1.188172 9.363827 10.531922 42 1 0 4.583062 8.558537 5.099231 43 1 0 4.836433 6.859946 5.580936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.320135 0.000000 3 F 5.690608 5.454299 0.000000 4 O 2.811493 4.924571 4.250286 0.000000 5 H 2.808010 4.572704 4.576432 0.966528 0.000000 6 N 6.779997 5.044600 5.518583 4.161882 4.780112 7 N 6.438827 5.055748 3.518325 3.998594 4.682702 8 N 5.238274 5.216677 3.685095 2.867292 3.680470 9 N 2.617968 7.911930 4.776982 4.218634 4.215080 10 N 9.354383 15.086184 11.634344 11.737680 11.609001 11 C 7.190358 4.923918 4.730527 4.560217 5.180448 12 C 5.513633 5.194553 4.933138 3.024106 3.769731 13 C 4.168112 5.718356 3.016447 2.344696 3.199615 14 C 3.336749 4.910875 2.854928 1.419403 1.949603 15 C 4.636576 3.624820 2.371316 2.459453 2.568476 16 C 5.209559 2.351833 3.638120 2.770536 2.588298 17 C 6.544682 1.345853 4.109104 4.157639 3.927240 18 C 7.291619 2.371630 3.646197 5.056271 4.921078 19 C 6.866454 3.598994 2.378419 4.849890 4.870755 20 C 5.647807 4.094370 1.364737 3.760276 3.912986 21 C 2.823120 5.913395 2.888588 2.401030 2.639183 22 C 1.790951 6.871675 4.202535 2.880208 2.948660 23 C 1.697342 8.732422 6.632985 4.456727 4.375159 24 C 2.567666 8.869922 6.100846 4.913197 4.848734 25 C 3.992549 10.134851 7.103954 6.366728 6.276337 26 C 4.677919 11.230723 8.456550 7.312985 7.195976 27 C 6.056066 12.435424 9.475229 8.653019 8.526257 28 C 6.770516 12.659896 9.341077 9.151965 9.035978 29 C 6.321296 11.702931 8.137693 8.420059 8.327281 30 C 5.015706 10.418298 6.933614 7.037738 6.960792 31 C 8.189610 13.985430 10.583626 10.572218 10.448485 32 H 8.232700 5.130947 5.274276 5.569874 6.127647 33 H 4.962726 5.629121 5.554450 2.728727 3.463923 34 H 4.894461 2.568587 4.529674 2.402545 2.094390 35 H 8.321966 2.603496 4.549023 6.102550 5.915027 36 H 3.771599 6.176358 2.226731 3.379452 3.587481 37 H 2.429729 9.531707 7.699953 5.233107 5.119040 38 H 4.377761 11.243988 8.830918 7.147857 7.024308 39 H 6.741091 13.300191 10.499990 9.436046 9.297034 40 H 7.160354 12.065312 8.277321 9.055643 8.972383 41 H 4.970100 9.724822 5.995663 6.607028 6.558029 42 H 4.810264 6.178424 2.387256 3.301465 4.066511 43 H 3.747099 6.591744 3.937304 2.494909 3.429163 6 7 8 9 10 6 N 0.000000 7 N 2.276969 0.000000 8 N 2.197109 1.361698 0.000000 9 N 7.974106 6.872546 6.000701 0.000000 10 N 15.524022 14.280308 13.479624 7.608692 0.000000 11 C 1.360865 1.324667 2.082089 7.945940 15.447706 12 C 1.320050 2.219618 1.352419 6.781505 14.293134 13 C 3.599815 2.431800 1.441275 4.630805 12.050546 14 C 4.293204 3.350502 2.474702 3.783539 11.383080 15 C 4.267946 3.144734 2.849712 4.755281 12.209728 16 C 4.078276 3.607949 3.380171 5.751856 13.171003 17 C 4.634337 4.124826 4.306784 6.866517 14.101802 18 C 5.334333 4.295679 4.787627 7.142354 14.142757 19 C 5.425722 3.867658 4.380217 6.359530 13.264506 20 C 4.945337 3.274301 3.458396 5.168285 12.299711 21 C 5.731564 4.557509 3.764574 2.384555 9.942665 22 C 6.702452 5.780232 4.816665 1.341873 8.906262 23 C 8.422612 7.899005 6.750593 2.313203 7.764164 24 C 8.828114 7.946929 6.948751 1.345864 6.861314 25 C 10.244233 9.244676 8.305074 2.435049 5.395696 26 C 11.238483 10.404861 9.380242 3.718030 4.834239 27 C 12.556778 11.624662 10.647832 4.858539 3.512291 28 C 12.973696 11.819246 10.965062 5.063526 2.593719 29 C 12.127701 10.815446 10.064828 4.213400 3.516719 30 C 10.759801 9.497293 8.716681 2.829283 4.837591 31 C 14.373002 13.165005 12.342541 6.457106 1.168516 32 H 2.149683 2.098273 3.123855 8.880089 16.347161 33 H 2.151347 3.244858 2.135547 6.595574 14.010437 34 H 3.919859 4.020406 3.521438 5.918929 13.354996 35 H 6.098595 5.154214 5.770770 8.113638 14.927381 36 H 6.247364 4.723499 4.200530 2.557020 9.740155 37 H 9.141924 8.793914 7.588544 3.349008 7.693119 38 H 11.076653 10.455954 9.340071 4.073714 5.636402 39 H 13.353254 12.526390 11.498984 5.823649 3.489639 40 H 12.631851 11.169221 10.528417 4.852834 3.496615 41 H 10.167179 8.757658 8.087183 2.460553 5.659610 42 H 4.222543 2.503423 2.053811 4.706777 11.884872 43 H 4.014990 3.254631 2.081935 4.513806 11.749503 11 12 13 14 15 11 C 0.000000 12 C 2.085133 0.000000 13 C 3.462496 2.526161 0.000000 14 C 4.256939 3.242049 1.549384 0.000000 15 C 3.951273 3.616562 2.529323 1.562887 0.000000 16 C 3.971910 3.679481 3.514040 2.561164 1.396005 17 C 4.306774 4.591357 4.637761 3.835644 2.404076 18 C 4.660883 5.357721 5.025111 4.368897 2.808867 19 C 4.592111 5.260985 4.353795 3.831830 2.394055 20 C 4.249714 4.482506 3.124597 2.576096 1.394756 21 C 5.610642 4.637056 2.498376 1.475658 2.479605 22 C 6.767209 5.501387 3.519277 2.569126 3.709011 23 C 8.756132 7.141634 5.536123 4.739634 5.969026 24 C 8.952103 7.576484 5.605719 4.795103 5.884397 25 C 10.306549 8.996366 6.922017 6.158966 7.161737 26 C 11.413198 9.958482 8.027666 7.293439 8.372487 27 C 12.677064 11.281764 9.266668 8.553708 9.573760 28 C 12.949812 11.735402 9.547966 8.845512 9.735744 29 C 11.990122 10.935896 8.642667 7.939780 8.719691 30 C 10.649295 9.567333 7.302738 6.566942 7.386279 31 C 14.317931 13.138981 10.917642 10.236200 11.088127 32 H 1.081104 3.127988 4.448715 5.203238 4.685536 33 H 3.146380 1.080411 2.855975 3.370138 4.046969 34 H 4.176793 3.452371 3.737350 2.774934 2.169749 35 H 5.381069 6.276267 6.087907 5.455136 3.893867 36 H 5.896478 5.263767 2.951109 2.194110 2.700660 37 H 9.583240 7.855125 6.436747 5.687529 6.936400 38 H 11.379361 9.780784 8.052826 7.331787 8.498083 39 H 13.543538 12.062739 10.139751 9.441180 10.505819 40 H 12.386359 11.485384 9.111972 8.438313 9.093765 41 H 9.946894 9.030530 6.684353 5.954949 6.644861 42 H 3.754306 3.346032 1.088808 2.180683 2.840241 43 H 4.134139 2.792956 1.093694 2.153906 3.466352 16 17 18 19 20 16 C 0.000000 17 C 1.388757 0.000000 18 C 2.433833 1.397951 0.000000 19 C 2.755998 2.364551 1.372758 0.000000 20 C 2.401684 2.748553 2.402129 1.365955 0.000000 21 C 3.617821 4.781300 5.099777 4.345873 3.045468 22 C 4.640099 5.861615 6.300832 5.632233 4.380889 23 C 6.649358 7.918551 8.536311 7.999150 6.785249 24 C 6.752215 7.924581 8.324396 7.627624 6.437460 25 C 8.069243 9.170933 9.461224 8.697356 7.561327 26 C 9.197552 10.340316 10.722918 10.019314 8.872366 27 C 10.433739 11.525595 11.824557 11.073044 9.967278 28 C 10.681747 11.679298 11.815213 10.974114 9.937335 29 C 9.731197 10.661508 10.685862 9.783753 8.788587 30 C 8.396671 9.372847 9.459314 8.580908 7.531569 31 C 12.043879 13.001978 13.081411 12.217243 11.222422 32 H 4.603892 4.634734 4.806493 4.837589 4.770905 33 H 4.051083 5.121993 6.045811 5.989963 5.111084 34 H 1.083195 2.134260 3.402061 3.837646 3.396497 35 H 3.405070 2.149643 1.088049 2.172847 3.401759 36 H 3.990049 4.938207 4.954287 3.980917 2.732350 37 H 7.520782 8.801916 9.496661 9.020933 7.817765 38 H 9.225964 10.429992 10.944634 10.328181 9.150488 39 H 11.317590 12.435586 12.794038 12.080195 10.963186 40 H 10.148598 10.985427 10.875327 9.914011 9.001414 41 H 7.718590 8.622460 8.598330 7.658131 6.649059 42 H 4.034309 4.977896 5.065545 4.147113 2.927169 43 H 4.368015 5.587543 6.074890 5.424527 4.159568 21 22 23 24 25 21 C 0.000000 22 C 1.382201 0.000000 23 C 3.804654 2.439110 0.000000 24 C 3.536901 2.229088 1.397941 0.000000 25 C 4.809214 3.603257 2.541903 1.465787 0.000000 26 C 6.029586 4.731982 3.006216 2.504130 1.402558 27 C 7.228035 5.988354 4.390159 3.773083 2.423680 28 C 7.427963 6.337137 5.210484 4.267608 2.801980 29 C 6.479246 5.548258 4.961048 3.755203 2.422978 30 C 5.113521 4.164772 3.789012 2.478369 1.403031 31 C 8.803864 7.746681 6.609978 5.692800 4.227183 32 H 6.521941 7.734801 9.788626 9.934181 11.267254 33 H 4.671583 5.287973 6.609764 7.222247 8.663782 34 H 3.915711 4.711915 6.430391 6.753901 8.132217 35 H 6.147622 7.325950 9.536187 9.294709 10.385581 36 H 1.084805 2.085074 4.469820 3.876764 4.929194 37 H 4.852026 3.502918 1.081503 2.232321 2.927058 38 H 6.207047 4.842919 2.692666 2.737462 2.164615 39 H 8.164483 6.879254 5.045061 4.650599 3.408282 40 H 6.962801 6.191603 5.909403 4.625533 3.407890 41 H 4.479408 3.770559 4.063406 2.666196 2.146695 42 H 2.690671 3.819532 5.972931 5.801765 6.990102 43 H 2.792403 3.426028 5.070467 5.289375 6.606019 26 27 28 29 30 26 C 0.000000 27 C 1.384513 0.000000 28 C 2.412655 1.403311 0.000000 29 C 2.788849 2.427558 1.403561 0.000000 30 C 2.416050 2.790237 2.413424 1.384203 0.000000 31 C 3.714907 2.450000 1.425204 2.452674 3.716952 32 H 12.407871 13.653928 13.874692 12.868832 11.543072 33 H 9.511139 10.863346 11.434471 10.745568 9.377583 34 H 9.147874 10.437058 10.822675 9.983842 8.630253 35 H 11.651346 12.717897 12.659297 11.507308 10.323508 36 H 6.259644 7.332024 7.325362 6.228006 4.928561 37 H 2.865653 4.197118 5.253313 5.291475 4.307266 38 H 1.085690 2.131693 3.390387 3.874477 3.406047 39 H 2.148602 1.084662 2.156969 3.408965 3.874873 40 H 3.873652 3.408783 2.156859 1.084831 2.148221 41 H 3.394031 3.874702 3.401360 2.148550 1.084576 42 H 8.177981 9.330359 9.463353 8.460429 7.175298 43 H 7.593364 8.850851 9.240865 8.452212 7.127639 31 32 33 34 35 31 C 0.000000 32 H 15.228032 0.000000 33 H 12.849003 4.161138 0.000000 34 H 12.210813 4.895148 3.572646 0.000000 35 H 13.891084 5.341959 6.992093 4.277529 0.000000 36 H 8.639105 6.706076 5.468963 4.527177 5.946915 37 H 6.579676 10.633811 7.215560 7.196787 10.488956 38 H 4.579691 12.406890 9.227831 9.050399 11.898423 39 H 2.669430 14.541031 11.577810 11.254000 13.692727 40 H 2.672973 13.212296 11.382332 10.500643 11.641660 41 H 4.598214 10.792554 8.952482 8.064936 9.442055 42 H 10.783770 4.597195 3.840384 4.488007 6.089112 43 H 10.614143 5.164542 2.777517 4.390751 7.145257 36 37 38 39 40 36 H 0.000000 37 H 5.548538 0.000000 38 H 6.610515 2.182991 0.000000 39 H 8.334728 4.639411 2.457740 0.000000 40 H 6.553442 6.319291 4.959248 4.302162 0.000000 41 H 4.114595 4.792999 4.297506 4.959358 2.484447 42 H 2.734098 6.933472 8.333231 10.254798 8.817697 43 H 3.407965 5.878874 7.527796 9.661080 9.007332 41 42 43 41 H 0.000000 42 H 6.456617 0.000000 43 H 6.640142 1.783661 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3460432 0.0570036 0.0542715 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2810.0497112876 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-28350.chk" B after Tr= 0.000003 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36813027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2297 2120. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1129. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1102 489. Error on total polarization charges = 0.00474 SCF Done: E(RM06L) = -1754.60264451 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001355 0.000000426 0.000000932 2 9 0.000001612 -0.000003865 -0.000000527 3 9 -0.000001268 -0.000000266 -0.000000707 4 8 0.000001580 -0.000000358 0.000000754 5 1 0.000001818 -0.000001115 0.000000557 6 7 0.000002319 -0.000000095 0.000001211 7 7 0.000000699 0.000000270 0.000000482 8 7 0.000001059 0.000000482 0.000000664 9 7 -0.000000578 0.000000385 -0.000000167 10 7 -0.000003400 0.000002010 -0.000001184 11 6 0.000001391 -0.000000149 0.000000781 12 6 0.000002231 0.000000286 0.000001288 13 6 0.000000556 0.000000787 0.000000639 14 6 0.000000573 -0.000000289 0.000000321 15 6 0.000000429 -0.000001362 -0.000000137 16 6 0.000001140 -0.000002153 -0.000000113 17 6 0.000000893 -0.000003013 -0.000000526 18 6 -0.000000172 -0.000003072 -0.000001225 19 6 -0.000000766 -0.000001633 -0.000001123 20 6 -0.000000586 -0.000001397 -0.000000761 21 6 -0.000000114 -0.000000036 0.000000087 22 6 0.000000180 0.000000261 0.000000133 23 6 0.000000887 0.000000758 0.000000647 24 6 -0.000000193 0.000000804 0.000000068 25 6 -0.000000873 0.000001036 -0.000000098 26 6 -0.000000504 0.000001346 0.000000172 27 6 -0.000001163 0.000001631 -0.000000056 28 6 -0.000002175 0.000001517 -0.000000685 29 6 -0.000002577 0.000001216 -0.000000948 30 6 -0.000001914 0.000000936 -0.000000712 31 6 -0.000002924 0.000001828 -0.000000866 32 1 0.000001288 -0.000000340 0.000000558 33 1 0.000002681 0.000000434 0.000001591 34 1 0.000001895 -0.000002153 0.000000295 35 1 -0.000000296 -0.000003634 -0.000001502 36 1 -0.000000884 -0.000000053 -0.000000490 37 1 0.000001342 0.000000969 0.000001002 38 1 0.000000290 0.000001437 0.000000658 39 1 -0.000000870 0.000001875 0.000000172 40 1 -0.000003382 0.000001146 -0.000001416 41 1 -0.000002207 0.000000684 -0.000000908 42 1 -0.000000226 0.000001033 0.000000229 43 1 0.000000853 0.000001424 0.000000911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003865 RMS 0.000001316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000052 Search for a local minimum. Step number 29 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 29 DE= -9.55D-12 DEPred=-3.39D-12 R= 2.82D+00 Trust test= 2.82D+00 RLast= 1.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00122 0.00366 0.00616 0.00883 0.01107 Eigenvalues --- 0.01198 0.01541 0.01550 0.01635 0.01798 Eigenvalues --- 0.01822 0.01832 0.01995 0.02041 0.02047 Eigenvalues --- 0.02096 0.02119 0.02127 0.02142 0.02169 Eigenvalues --- 0.02173 0.02194 0.02205 0.02212 0.02213 Eigenvalues --- 0.02267 0.02298 0.02312 0.02442 0.02460 Eigenvalues --- 0.02480 0.03436 0.03893 0.04663 0.05136 Eigenvalues --- 0.05522 0.06349 0.06391 0.06988 0.07315 Eigenvalues --- 0.08249 0.08485 0.09355 0.12753 0.14740 Eigenvalues --- 0.15366 0.15750 0.15940 0.15957 0.15993 Eigenvalues --- 0.16001 0.16009 0.16012 0.16047 0.16074 Eigenvalues --- 0.16403 0.17305 0.20352 0.21528 0.22079 Eigenvalues --- 0.22568 0.22931 0.23318 0.23571 0.23726 Eigenvalues --- 0.23807 0.24333 0.24792 0.24919 0.24953 Eigenvalues --- 0.25002 0.25122 0.25304 0.26072 0.26090 Eigenvalues --- 0.26261 0.29282 0.32532 0.33958 0.34108 Eigenvalues --- 0.34254 0.34720 0.34882 0.35040 0.35097 Eigenvalues --- 0.35146 0.35187 0.35326 0.35507 0.35615 Eigenvalues --- 0.35942 0.36302 0.36430 0.37791 0.39296 Eigenvalues --- 0.40351 0.41394 0.41621 0.41648 0.42311 Eigenvalues --- 0.43624 0.43862 0.44686 0.45088 0.45335 Eigenvalues --- 0.46090 0.46302 0.46661 0.46910 0.49222 Eigenvalues --- 0.50241 0.50800 0.51146 0.51488 0.52669 Eigenvalues --- 0.53304 0.53588 0.54510 0.54990 0.55780 Eigenvalues --- 0.59176 0.66158 1.22470 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.63934231D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.21911762D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38441 -0.00000 0.00000 -0.00000 -0.00000 3.38441 R2 3.20751 -0.00000 0.00000 -0.00000 -0.00000 3.20751 R3 2.54329 0.00000 0.00000 0.00000 0.00000 2.54329 R4 2.57898 0.00000 0.00000 0.00000 0.00000 2.57898 R5 1.82647 -0.00000 0.00000 -0.00000 -0.00000 1.82647 R6 2.68228 -0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57166 0.00000 0.00000 -0.00000 -0.00000 2.57166 R8 2.49453 -0.00000 0.00000 0.00000 0.00000 2.49453 R9 2.57324 -0.00000 0.00000 -0.00000 -0.00000 2.57324 R10 2.50326 0.00000 0.00000 0.00000 0.00000 2.50326 R11 2.55570 -0.00000 0.00000 -0.00000 -0.00000 2.55570 R12 2.72362 0.00000 0.00000 0.00000 0.00000 2.72362 R13 2.53577 -0.00000 0.00000 -0.00000 -0.00000 2.53577 R14 2.54331 -0.00000 0.00000 -0.00000 -0.00000 2.54331 R15 2.20818 -0.00000 0.00000 -0.00000 -0.00000 2.20817 R16 2.04299 0.00000 0.00000 0.00000 0.00000 2.04299 R17 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R18 2.92791 0.00000 0.00000 0.00000 0.00000 2.92791 R19 2.05755 -0.00000 0.00000 -0.00000 -0.00000 2.05755 R20 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95343 R22 2.78859 -0.00000 0.00000 -0.00000 -0.00000 2.78859 R23 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R24 2.63571 0.00000 0.00000 0.00000 0.00000 2.63571 R25 2.62437 0.00000 0.00000 0.00000 0.00000 2.62437 R26 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R27 2.64174 0.00000 0.00000 0.00000 0.00000 2.64174 R28 2.59414 0.00000 0.00000 0.00000 0.00000 2.59414 R29 2.05611 0.00000 0.00000 0.00000 0.00000 2.05612 R30 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R31 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R32 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R33 2.64173 -0.00000 0.00000 0.00000 0.00000 2.64173 R34 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R35 2.76994 -0.00000 0.00000 -0.00000 -0.00000 2.76994 R36 2.65045 -0.00000 0.00000 -0.00000 -0.00000 2.65045 R37 2.65134 -0.00000 0.00000 -0.00000 -0.00000 2.65134 R38 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R39 2.05166 -0.00000 0.00000 -0.00000 -0.00000 2.05166 R40 2.65187 -0.00000 0.00000 -0.00000 -0.00000 2.65187 R41 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R42 2.65235 -0.00000 0.00000 -0.00000 -0.00000 2.65235 R43 2.69325 -0.00000 0.00000 0.00000 0.00000 2.69325 R44 2.61576 -0.00000 0.00000 -0.00000 -0.00000 2.61576 R45 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R46 2.04955 -0.00000 0.00000 -0.00000 -0.00000 2.04955 A1 1.54789 -0.00000 0.00000 -0.00000 -0.00000 1.54789 A2 1.88656 0.00000 0.00000 0.00000 0.00000 1.88656 A3 1.78203 -0.00000 0.00000 -0.00000 -0.00000 1.78203 A4 1.77346 -0.00000 0.00000 -0.00000 -0.00000 1.77346 A5 1.91516 0.00000 0.00000 0.00000 0.00000 1.91516 A6 2.10016 -0.00000 0.00000 0.00000 0.00000 2.10016 A7 2.25870 -0.00000 0.00000 -0.00000 -0.00000 2.25870 A8 1.95590 -0.00000 0.00000 -0.00000 -0.00000 1.95590 A9 2.02378 0.00000 0.00000 0.00000 0.00000 2.02378 A10 2.14587 -0.00000 0.00000 -0.00000 -0.00000 2.14587 A11 2.11350 -0.00000 0.00000 -0.00000 -0.00000 2.11350 A12 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A13 2.21739 -0.00000 0.00000 0.00000 0.00000 2.21739 A14 2.13562 -0.00000 0.00000 -0.00000 -0.00000 2.13562 A15 1.94831 0.00000 0.00000 0.00000 0.00000 1.94831 A16 1.88010 -0.00000 0.00000 -0.00000 -0.00000 1.88010 A17 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A18 1.92470 0.00000 0.00000 0.00000 0.00000 1.92470 A19 1.88349 0.00000 0.00000 0.00000 0.00000 1.88349 A20 1.91326 0.00000 0.00000 0.00000 0.00000 1.91326 A21 1.81942 0.00000 0.00000 0.00000 0.00000 1.81942 A22 1.93770 -0.00000 0.00000 -0.00000 -0.00000 1.93770 A23 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A24 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A25 1.94318 -0.00000 0.00000 -0.00000 -0.00000 1.94318 A26 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A27 2.09078 -0.00000 0.00000 0.00000 0.00000 2.09078 A28 2.11263 -0.00000 0.00000 0.00000 0.00000 2.11263 A29 2.07283 0.00000 0.00000 -0.00000 -0.00000 2.07283 A30 2.08353 0.00000 0.00000 -0.00000 -0.00000 2.08353 A31 2.12270 -0.00000 0.00000 0.00000 0.00000 2.12270 A32 2.07486 0.00000 0.00000 0.00000 0.00000 2.07486 A33 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A34 2.08754 0.00000 0.00000 0.00000 0.00000 2.08754 A35 2.12416 0.00000 0.00000 0.00000 0.00000 2.12416 A36 2.04493 0.00000 0.00000 0.00000 0.00000 2.04494 A37 2.07996 -0.00000 0.00000 -0.00000 -0.00000 2.07996 A38 2.15716 -0.00000 0.00000 -0.00000 -0.00000 2.15716 A39 2.13958 -0.00000 0.00000 -0.00000 -0.00000 2.13958 A40 2.06785 -0.00000 0.00000 -0.00000 -0.00000 2.06785 A41 2.11445 -0.00000 0.00000 -0.00000 -0.00000 2.11445 A42 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A43 2.23430 -0.00000 0.00000 -0.00000 -0.00000 2.23430 A44 2.04423 0.00000 0.00000 0.00000 0.00000 2.04423 A45 2.00451 0.00000 0.00000 0.00000 0.00000 2.00451 A46 1.96491 0.00000 0.00000 0.00000 0.00000 1.96491 A47 2.18470 -0.00000 0.00000 -0.00000 -0.00000 2.18470 A48 2.13225 -0.00000 0.00000 -0.00000 -0.00000 2.13225 A49 1.95022 0.00000 0.00000 0.00000 0.00000 1.95022 A50 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A51 2.23308 -0.00000 0.00000 -0.00000 -0.00000 2.23308 A52 2.00568 0.00000 0.00000 -0.00000 -0.00000 2.00568 A53 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A54 2.18401 -0.00000 0.00000 -0.00000 -0.00000 2.18401 A55 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A57 2.07508 0.00000 0.00000 0.00000 0.00000 2.07508 A58 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A59 2.10082 0.00000 0.00000 0.00000 0.00000 2.10082 A60 2.07353 0.00000 0.00000 0.00000 0.00000 2.07353 A61 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A62 2.10264 -0.00000 0.00000 -0.00000 -0.00000 2.10264 A63 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A64 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A65 2.09497 -0.00000 0.00000 -0.00000 -0.00000 2.09497 A66 2.09846 -0.00000 0.00000 -0.00000 -0.00000 2.09846 A67 2.09315 -0.00000 0.00000 -0.00000 -0.00000 2.09315 A68 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A69 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A70 2.10760 -0.00000 0.00000 -0.00000 -0.00000 2.10760 A71 2.07245 0.00000 0.00000 0.00000 0.00000 2.07245 A72 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A73 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 A74 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D2 3.07363 -0.00000 0.00000 -0.00000 -0.00000 3.07363 D3 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D4 3.13703 0.00000 0.00000 0.00000 0.00000 3.13703 D5 -2.98305 0.00000 0.00000 0.00000 0.00000 -2.98305 D6 -0.94293 0.00000 0.00000 0.00000 0.00000 -0.94293 D7 1.19667 0.00000 0.00000 0.00000 0.00000 1.19667 D8 0.00418 -0.00000 0.00000 -0.00000 -0.00000 0.00418 D9 3.13596 -0.00000 0.00000 -0.00000 -0.00000 3.13596 D10 -0.01362 0.00000 0.00000 0.00000 0.00000 -0.01362 D11 3.13111 -0.00000 0.00000 -0.00000 -0.00000 3.13111 D12 -0.01478 0.00000 0.00000 0.00000 0.00000 -0.01478 D13 -3.02453 0.00000 0.00000 -0.00000 -0.00000 -3.02454 D14 0.00658 -0.00000 0.00000 -0.00000 -0.00000 0.00658 D15 -3.12539 -0.00000 0.00000 -0.00000 -0.00000 -3.12539 D16 0.01892 -0.00000 0.00000 -0.00000 -0.00000 0.01892 D17 -3.12563 -0.00000 0.00000 -0.00000 -0.00000 -3.12563 D18 3.01312 -0.00000 0.00000 0.00000 0.00000 3.01312 D19 -0.13143 0.00000 0.00000 0.00000 0.00000 -0.13143 D20 1.71302 0.00000 0.00000 0.00000 0.00000 1.71302 D21 -0.40241 0.00000 0.00000 0.00000 0.00000 -0.40241 D22 -2.48367 0.00000 0.00000 0.00000 0.00000 -2.48367 D23 -1.26772 -0.00000 0.00000 -0.00000 -0.00000 -1.26772 D24 2.90004 -0.00000 0.00000 -0.00000 -0.00000 2.90004 D25 0.81878 -0.00000 0.00000 -0.00000 -0.00000 0.81878 D26 0.01880 0.00000 0.00000 0.00000 0.00000 0.01880 D27 -3.07011 0.00000 0.00000 0.00000 0.00000 -3.07011 D28 -0.01571 -0.00000 0.00000 -0.00000 -0.00000 -0.01571 D29 3.13271 -0.00000 0.00000 -0.00000 -0.00000 3.13271 D30 1.18976 -0.00000 0.00000 0.00000 0.00000 1.18976 D31 -0.87805 -0.00000 0.00000 0.00000 0.00000 -0.87805 D32 -2.98162 0.00000 0.00000 0.00000 0.00000 -2.98162 D33 -3.00411 -0.00000 0.00000 0.00000 0.00000 -3.00411 D34 1.21126 -0.00000 0.00000 0.00000 0.00000 1.21126 D35 -0.89231 0.00000 0.00000 0.00000 0.00000 -0.89231 D36 -0.91469 0.00000 0.00000 0.00000 0.00000 -0.91469 D37 -2.98251 0.00000 0.00000 0.00000 0.00000 -2.98251 D38 1.19710 0.00000 0.00000 0.00000 0.00000 1.19710 D39 -0.09322 -0.00000 0.00000 -0.00000 -0.00000 -0.09322 D40 -3.10680 -0.00000 0.00000 -0.00000 -0.00000 -3.10680 D41 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 D42 -1.11513 0.00000 0.00000 -0.00000 -0.00000 -1.11513 D43 -2.25987 -0.00000 0.00000 0.00000 0.00000 -2.25987 D44 1.00973 -0.00000 0.00000 -0.00000 -0.00000 1.00973 D45 0.21472 0.00000 0.00000 0.00000 0.00000 0.21472 D46 -2.94633 0.00000 0.00000 -0.00000 -0.00000 -2.94633 D47 -1.81529 -0.00000 0.00000 -0.00000 -0.00000 -1.81529 D48 1.30685 -0.00000 0.00000 -0.00000 -0.00000 1.30685 D49 2.37081 -0.00000 0.00000 -0.00000 -0.00000 2.37081 D50 -0.79024 -0.00000 0.00000 -0.00000 -0.00000 -0.79024 D51 -3.03402 -0.00000 0.00000 -0.00000 -0.00000 -3.03402 D52 0.03723 0.00000 0.00000 0.00000 0.00000 0.03723 D53 -0.01752 0.00000 0.00000 0.00000 0.00000 -0.01752 D54 3.05372 0.00000 0.00000 0.00000 0.00000 3.05372 D55 -0.00912 -0.00000 0.00000 -0.00000 -0.00000 -0.00912 D56 3.06704 0.00000 0.00000 0.00000 0.00000 3.06704 D57 -3.02399 -0.00000 0.00000 -0.00000 -0.00000 -3.02400 D58 0.05217 0.00000 0.00000 0.00000 0.00000 0.05217 D59 -3.13560 -0.00000 0.00000 -0.00000 -0.00000 -3.13560 D60 -0.04221 -0.00000 0.00000 -0.00000 -0.00000 -0.04221 D61 0.07441 -0.00000 0.00000 -0.00000 -0.00000 0.07440 D62 -3.11540 -0.00000 0.00000 -0.00000 -0.00000 -3.11540 D63 -3.12454 0.00000 0.00000 0.00000 0.00000 -3.12454 D64 0.06644 0.00000 0.00000 0.00000 0.00000 0.06644 D65 0.06573 -0.00000 0.00000 -0.00000 -0.00000 0.06572 D66 -3.02648 0.00000 0.00000 -0.00000 -0.00000 -3.02648 D67 -0.03045 0.00000 0.00000 0.00000 0.00000 -0.03045 D68 3.05937 0.00000 0.00000 0.00000 0.00000 3.05937 D69 3.04635 0.00000 0.00000 0.00000 0.00000 3.04635 D70 -0.02804 -0.00000 0.00000 -0.00000 -0.00000 -0.02804 D71 0.03904 -0.00000 0.00000 -0.00000 -0.00000 0.03904 D72 3.12112 0.00000 0.00000 -0.00000 -0.00000 3.12112 D73 -3.08347 -0.00000 0.00000 -0.00000 -0.00000 -3.08347 D74 -0.00139 0.00000 0.00000 -0.00000 -0.00000 -0.00139 D75 0.00522 -0.00000 0.00000 -0.00000 -0.00000 0.00522 D76 3.13958 -0.00000 0.00000 -0.00000 -0.00000 3.13958 D77 -3.12646 -0.00000 0.00000 0.00000 0.00000 -3.12646 D78 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D79 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D80 0.03195 0.00000 0.00000 0.00000 0.00000 0.03195 D81 0.04116 -0.00000 0.00000 0.00000 0.00000 0.04116 D82 -3.10207 -0.00000 0.00000 0.00000 0.00000 -3.10207 D83 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D84 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D85 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D86 -3.13624 -0.00000 0.00000 0.00000 0.00000 -3.13624 D87 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D88 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D89 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D90 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D91 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14073 0.00000 0.00000 0.00000 0.00000 -3.14073 D93 3.13714 0.00000 0.00000 -0.00000 -0.00000 3.13714 D94 -0.00294 0.00000 0.00000 -0.00000 -0.00000 -0.00294 D95 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 D96 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D97 3.13975 0.00000 0.00000 -0.00000 -0.00000 3.13975 D98 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D99 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D102 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D103 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D105 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D106 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.135165D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.791 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6973 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3459 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3647 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9665 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4194 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3609 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3201 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3617 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3247 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3524 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4413 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3419 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3459 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1685 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0811 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0804 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5494 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0888 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0937 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5629 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4757 -DE/DX = 0.0 ! ! R23 R(15,16) 1.396 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3948 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3888 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0832 -DE/DX = 0.0 ! ! R27 R(17,18) 1.398 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3728 -DE/DX = 0.0 ! ! R29 R(18,35) 1.088 -DE/DX = 0.0 ! ! R30 R(19,20) 1.366 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3822 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0848 -DE/DX = 0.0 ! ! R33 R(23,24) 1.3979 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0815 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4658 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4026 -DE/DX = 0.0 ! ! R37 R(25,30) 1.403 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3845 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0857 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4033 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0847 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4036 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4252 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3842 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0848 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0846 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.6878 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.0921 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.1028 -DE/DX = 0.0 ! ! A4 A(8,7,11) 101.6117 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7308 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.3305 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.4139 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.065 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.9539 -DE/DX = 0.0 ! ! A10 A(6,11,32) 122.9492 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.0944 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.5908 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.0468 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.3622 -DE/DX = 0.0 ! ! A15 A(8,13,14) 111.63 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.7219 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.6667 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.2771 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.9158 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6217 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.2449 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.0222 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.0502 -DE/DX = 0.0 ! ! A24 A(13,14,15) 108.7191 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.336 -DE/DX = 0.0 ! ! A26 A(15,14,21) 109.3492 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.7927 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.0445 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.7644 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.3773 -DE/DX = 0.0 ! ! A31 A(15,16,34) 121.6218 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.8807 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.6304 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.607 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.7054 -DE/DX = 0.0 ! ! A36 A(17,18,19) 117.1661 -DE/DX = 0.0 ! ! A37 A(17,18,35) 119.1728 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.5959 -DE/DX = 0.0 ! ! A39 A(18,19,20) 122.5891 -DE/DX = 0.0 ! ! A40 A(3,20,15) 118.4789 -DE/DX = 0.0 ! ! A41 A(3,20,19) 121.1489 -DE/DX = 0.0 ! ! A42 A(15,20,19) 120.2634 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.0158 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.1256 -DE/DX = 0.0 ! ! A45 A(22,21,36) 114.8502 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.581 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.1739 -DE/DX = 0.0 ! ! A48 A(9,22,21) 122.1691 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.7395 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.3119 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.9461 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.917 -DE/DX = 0.0 ! ! A53 A(9,24,25) 119.9469 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.1348 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.6081 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.4985 -DE/DX = 0.0 ! ! A57 A(26,25,30) 118.8933 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.8266 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.3683 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.8047 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.8612 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.4724 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.6664 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.734 -DE/DX = 0.0 ! ! A65 A(27,28,31) 120.0332 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.2328 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.9285 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.6221 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4494 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7563 -DE/DX = 0.0 ! ! A71 A(25,30,41) 118.7428 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.5008 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9208 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 180.0014 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.7679 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.1063 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.2575 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7387 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -170.9164 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -54.0261 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 68.564 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.2397 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6772 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.7802 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.3994 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.8469 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -173.2931 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3773 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.0715 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 1.0843 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.0855 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 172.6391 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -7.5307 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 98.1488 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -23.0562 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -142.3039 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -72.6348 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 166.1602 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 46.9124 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 1.077 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -175.9046 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.9001 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.4909 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 68.1685 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -50.3086 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -170.8345 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -172.1228 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 69.4002 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -51.1257 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -52.4081 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -170.8851 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 68.589 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -5.3411 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -178.0067 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 108.7733 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.8923 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -129.4813 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.8531 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 12.3023 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -168.8123 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -104.0082 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 74.8772 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 135.8373 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -45.2773 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -173.8364 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) 2.1329 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.004 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.9654 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) -0.5227 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 175.7284 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.2621 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 2.989 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.6564 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.4187 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 4.2631 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -178.4991 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -179.0228 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 3.8067 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 3.7658 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -173.4047 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.7449 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 175.2889 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.5428 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.6067 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 2.237 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) 178.827 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.6698 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) -0.0798 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.299 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.8847 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.1331 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.4526 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -178.0754 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 1.8306 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 2.3582 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -177.7358 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) 179.9917 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.2133 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.0852 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.6933 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) -179.9865 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.0107 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.078 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9193 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0368 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9504 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.745 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.1686 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0199 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.9607 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8944 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.0464 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0269 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9678 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9677 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0271 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0226 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) -179.9746 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9827 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0201 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.206912 5.350561 7.782782 2 9 0 0.041800 7.359959 1.085097 3 9 0 2.843913 10.170932 4.826216 4 8 0 2.578980 5.935250 5.058045 5 1 0 1.627482 5.765688 5.066746 6 7 0 4.917504 6.183170 1.624227 7 7 0 4.778961 8.223171 2.626120 8 7 0 4.642672 7.223009 3.540080 9 7 0 1.786867 7.728807 8.793361 10 7 0 0.043603 9.114053 16.068958 11 6 0 4.944593 7.538469 1.504294 12 6 0 4.714665 6.023879 2.918837 13 6 0 4.293807 7.526968 4.905062 14 6 0 2.777945 7.336711 5.163045 15 6 0 1.981104 8.100566 4.056615 16 6 0 1.298784 7.382798 3.072705 17 6 0 0.701699 8.066308 2.021540 18 6 0 0.722312 9.462107 1.946785 19 6 0 1.427307 10.131339 2.916102 20 6 0 2.060457 9.488297 3.941505 21 6 0 2.390105 7.853458 6.489740 22 6 0 2.107932 7.132647 7.634856 23 6 0 1.826142 5.505175 9.429622 24 6 0 1.639197 6.841623 9.794584 25 6 0 1.298460 7.308487 11.141605 26 6 0 1.175306 6.418681 12.218753 27 6 0 0.852904 6.877406 13.484654 28 6 0 0.646286 8.248729 13.699281 29 6 0 0.768431 9.147183 12.627906 30 6 0 1.091019 8.677782 11.366313 31 6 0 0.315078 8.725039 15.001064 32 1 0 5.100045 8.042264 0.560465 33 1 0 4.616573 5.089430 3.452195 34 1 0 1.276760 6.299827 3.072213 35 1 0 0.151048 9.959906 1.165949 36 1 0 2.330004 8.930686 6.602736 37 1 0 1.746363 4.627274 10.056180 38 1 0 1.335563 5.354828 12.072949 39 1 0 0.759918 6.184258 14.313745 40 1 0 0.608830 10.206964 12.795981 41 1 0 1.188172 9.363827 10.531922 42 1 0 4.583062 8.558537 5.099231 43 1 0 4.836433 6.859946 5.580936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.320135 0.000000 3 F 5.690608 5.454299 0.000000 4 O 2.811493 4.924571 4.250286 0.000000 5 H 2.808010 4.572704 4.576432 0.966528 0.000000 6 N 6.779997 5.044600 5.518583 4.161882 4.780112 7 N 6.438827 5.055748 3.518325 3.998594 4.682702 8 N 5.238274 5.216677 3.685095 2.867292 3.680470 9 N 2.617968 7.911930 4.776982 4.218634 4.215080 10 N 9.354383 15.086184 11.634344 11.737680 11.609001 11 C 7.190358 4.923918 4.730527 4.560217 5.180448 12 C 5.513633 5.194553 4.933138 3.024106 3.769731 13 C 4.168112 5.718356 3.016447 2.344696 3.199615 14 C 3.336749 4.910875 2.854928 1.419403 1.949603 15 C 4.636576 3.624820 2.371316 2.459453 2.568476 16 C 5.209559 2.351833 3.638120 2.770536 2.588298 17 C 6.544682 1.345853 4.109104 4.157639 3.927240 18 C 7.291619 2.371630 3.646197 5.056271 4.921078 19 C 6.866454 3.598994 2.378419 4.849890 4.870755 20 C 5.647807 4.094370 1.364737 3.760276 3.912986 21 C 2.823120 5.913395 2.888588 2.401030 2.639183 22 C 1.790951 6.871675 4.202535 2.880208 2.948660 23 C 1.697342 8.732422 6.632985 4.456727 4.375159 24 C 2.567666 8.869922 6.100846 4.913197 4.848734 25 C 3.992549 10.134851 7.103954 6.366728 6.276337 26 C 4.677919 11.230723 8.456550 7.312985 7.195976 27 C 6.056066 12.435424 9.475229 8.653019 8.526257 28 C 6.770516 12.659896 9.341077 9.151965 9.035978 29 C 6.321296 11.702931 8.137693 8.420059 8.327281 30 C 5.015706 10.418298 6.933614 7.037738 6.960792 31 C 8.189610 13.985430 10.583626 10.572218 10.448485 32 H 8.232700 5.130947 5.274276 5.569874 6.127647 33 H 4.962726 5.629121 5.554450 2.728727 3.463923 34 H 4.894461 2.568587 4.529674 2.402545 2.094390 35 H 8.321966 2.603496 4.549023 6.102550 5.915027 36 H 3.771599 6.176358 2.226731 3.379452 3.587481 37 H 2.429729 9.531707 7.699953 5.233107 5.119040 38 H 4.377761 11.243988 8.830918 7.147857 7.024308 39 H 6.741091 13.300191 10.499990 9.436046 9.297034 40 H 7.160354 12.065312 8.277321 9.055643 8.972383 41 H 4.970100 9.724822 5.995663 6.607028 6.558029 42 H 4.810264 6.178424 2.387256 3.301465 4.066511 43 H 3.747099 6.591744 3.937304 2.494909 3.429163 6 7 8 9 10 6 N 0.000000 7 N 2.276969 0.000000 8 N 2.197109 1.361698 0.000000 9 N 7.974106 6.872546 6.000701 0.000000 10 N 15.524022 14.280308 13.479624 7.608692 0.000000 11 C 1.360865 1.324667 2.082089 7.945940 15.447706 12 C 1.320050 2.219618 1.352419 6.781505 14.293134 13 C 3.599815 2.431800 1.441275 4.630805 12.050546 14 C 4.293204 3.350502 2.474702 3.783539 11.383080 15 C 4.267946 3.144734 2.849712 4.755281 12.209728 16 C 4.078276 3.607949 3.380171 5.751856 13.171003 17 C 4.634337 4.124826 4.306784 6.866517 14.101802 18 C 5.334333 4.295679 4.787627 7.142354 14.142757 19 C 5.425722 3.867658 4.380217 6.359530 13.264506 20 C 4.945337 3.274301 3.458396 5.168285 12.299711 21 C 5.731564 4.557509 3.764574 2.384555 9.942665 22 C 6.702452 5.780232 4.816665 1.341873 8.906262 23 C 8.422612 7.899005 6.750593 2.313203 7.764164 24 C 8.828114 7.946929 6.948751 1.345864 6.861314 25 C 10.244233 9.244676 8.305074 2.435049 5.395696 26 C 11.238483 10.404861 9.380242 3.718030 4.834239 27 C 12.556778 11.624662 10.647832 4.858539 3.512291 28 C 12.973696 11.819246 10.965062 5.063526 2.593719 29 C 12.127701 10.815446 10.064828 4.213400 3.516719 30 C 10.759801 9.497293 8.716681 2.829283 4.837591 31 C 14.373002 13.165005 12.342541 6.457106 1.168516 32 H 2.149683 2.098273 3.123855 8.880089 16.347161 33 H 2.151347 3.244858 2.135547 6.595574 14.010437 34 H 3.919859 4.020406 3.521438 5.918929 13.354996 35 H 6.098595 5.154214 5.770770 8.113638 14.927381 36 H 6.247364 4.723499 4.200530 2.557020 9.740155 37 H 9.141924 8.793914 7.588544 3.349008 7.693119 38 H 11.076653 10.455954 9.340071 4.073714 5.636402 39 H 13.353254 12.526390 11.498984 5.823649 3.489639 40 H 12.631851 11.169221 10.528417 4.852834 3.496615 41 H 10.167179 8.757658 8.087183 2.460553 5.659610 42 H 4.222543 2.503423 2.053811 4.706777 11.884872 43 H 4.014990 3.254631 2.081935 4.513806 11.749503 11 12 13 14 15 11 C 0.000000 12 C 2.085133 0.000000 13 C 3.462496 2.526161 0.000000 14 C 4.256939 3.242049 1.549384 0.000000 15 C 3.951273 3.616562 2.529323 1.562887 0.000000 16 C 3.971910 3.679481 3.514040 2.561164 1.396005 17 C 4.306774 4.591357 4.637761 3.835644 2.404076 18 C 4.660883 5.357721 5.025111 4.368897 2.808867 19 C 4.592111 5.260985 4.353795 3.831830 2.394055 20 C 4.249714 4.482506 3.124597 2.576096 1.394756 21 C 5.610642 4.637056 2.498376 1.475658 2.479605 22 C 6.767209 5.501387 3.519277 2.569126 3.709011 23 C 8.756132 7.141634 5.536123 4.739634 5.969026 24 C 8.952103 7.576484 5.605719 4.795103 5.884397 25 C 10.306549 8.996366 6.922017 6.158966 7.161737 26 C 11.413198 9.958482 8.027666 7.293439 8.372487 27 C 12.677064 11.281764 9.266668 8.553708 9.573760 28 C 12.949812 11.735402 9.547966 8.845512 9.735744 29 C 11.990122 10.935896 8.642667 7.939780 8.719691 30 C 10.649295 9.567333 7.302738 6.566942 7.386279 31 C 14.317931 13.138981 10.917642 10.236200 11.088127 32 H 1.081104 3.127988 4.448715 5.203238 4.685536 33 H 3.146380 1.080411 2.855975 3.370138 4.046969 34 H 4.176793 3.452371 3.737350 2.774934 2.169749 35 H 5.381069 6.276267 6.087907 5.455136 3.893867 36 H 5.896478 5.263767 2.951109 2.194110 2.700660 37 H 9.583240 7.855125 6.436747 5.687529 6.936400 38 H 11.379361 9.780784 8.052826 7.331787 8.498083 39 H 13.543538 12.062739 10.139751 9.441180 10.505819 40 H 12.386359 11.485384 9.111972 8.438313 9.093765 41 H 9.946894 9.030530 6.684353 5.954949 6.644861 42 H 3.754306 3.346032 1.088808 2.180683 2.840241 43 H 4.134139 2.792956 1.093694 2.153906 3.466352 16 17 18 19 20 16 C 0.000000 17 C 1.388757 0.000000 18 C 2.433833 1.397951 0.000000 19 C 2.755998 2.364551 1.372758 0.000000 20 C 2.401684 2.748553 2.402129 1.365955 0.000000 21 C 3.617821 4.781300 5.099777 4.345873 3.045468 22 C 4.640099 5.861615 6.300832 5.632233 4.380889 23 C 6.649358 7.918551 8.536311 7.999150 6.785249 24 C 6.752215 7.924581 8.324396 7.627624 6.437460 25 C 8.069243 9.170933 9.461224 8.697356 7.561327 26 C 9.197552 10.340316 10.722918 10.019314 8.872366 27 C 10.433739 11.525595 11.824557 11.073044 9.967278 28 C 10.681747 11.679298 11.815213 10.974114 9.937335 29 C 9.731197 10.661508 10.685862 9.783753 8.788587 30 C 8.396671 9.372847 9.459314 8.580908 7.531569 31 C 12.043879 13.001978 13.081411 12.217243 11.222422 32 H 4.603892 4.634734 4.806493 4.837589 4.770905 33 H 4.051083 5.121993 6.045811 5.989963 5.111084 34 H 1.083195 2.134260 3.402061 3.837646 3.396497 35 H 3.405070 2.149643 1.088049 2.172847 3.401759 36 H 3.990049 4.938207 4.954287 3.980917 2.732350 37 H 7.520782 8.801916 9.496661 9.020933 7.817765 38 H 9.225964 10.429992 10.944634 10.328181 9.150488 39 H 11.317590 12.435586 12.794038 12.080195 10.963186 40 H 10.148598 10.985427 10.875327 9.914011 9.001414 41 H 7.718590 8.622460 8.598330 7.658131 6.649059 42 H 4.034309 4.977896 5.065545 4.147113 2.927169 43 H 4.368015 5.587543 6.074890 5.424527 4.159568 21 22 23 24 25 21 C 0.000000 22 C 1.382201 0.000000 23 C 3.804654 2.439110 0.000000 24 C 3.536901 2.229088 1.397941 0.000000 25 C 4.809214 3.603257 2.541903 1.465787 0.000000 26 C 6.029586 4.731982 3.006216 2.504130 1.402558 27 C 7.228035 5.988354 4.390159 3.773083 2.423680 28 C 7.427963 6.337137 5.210484 4.267608 2.801980 29 C 6.479246 5.548258 4.961048 3.755203 2.422978 30 C 5.113521 4.164772 3.789012 2.478369 1.403031 31 C 8.803864 7.746681 6.609978 5.692800 4.227183 32 H 6.521941 7.734801 9.788626 9.934181 11.267254 33 H 4.671583 5.287973 6.609764 7.222247 8.663782 34 H 3.915711 4.711915 6.430391 6.753901 8.132217 35 H 6.147622 7.325950 9.536187 9.294709 10.385581 36 H 1.084805 2.085074 4.469820 3.876764 4.929194 37 H 4.852026 3.502918 1.081503 2.232321 2.927058 38 H 6.207047 4.842919 2.692666 2.737462 2.164615 39 H 8.164483 6.879254 5.045061 4.650599 3.408282 40 H 6.962801 6.191603 5.909403 4.625533 3.407890 41 H 4.479408 3.770559 4.063406 2.666196 2.146695 42 H 2.690671 3.819532 5.972931 5.801765 6.990102 43 H 2.792403 3.426028 5.070467 5.289375 6.606019 26 27 28 29 30 26 C 0.000000 27 C 1.384513 0.000000 28 C 2.412655 1.403311 0.000000 29 C 2.788849 2.427558 1.403561 0.000000 30 C 2.416050 2.790237 2.413424 1.384203 0.000000 31 C 3.714907 2.450000 1.425204 2.452674 3.716952 32 H 12.407871 13.653928 13.874692 12.868832 11.543072 33 H 9.511139 10.863346 11.434471 10.745568 9.377583 34 H 9.147874 10.437058 10.822675 9.983842 8.630253 35 H 11.651346 12.717897 12.659297 11.507308 10.323508 36 H 6.259644 7.332024 7.325362 6.228006 4.928561 37 H 2.865653 4.197118 5.253313 5.291475 4.307266 38 H 1.085690 2.131693 3.390387 3.874477 3.406047 39 H 2.148602 1.084662 2.156969 3.408965 3.874873 40 H 3.873652 3.408783 2.156859 1.084831 2.148221 41 H 3.394031 3.874702 3.401360 2.148550 1.084576 42 H 8.177981 9.330359 9.463353 8.460429 7.175298 43 H 7.593364 8.850851 9.240865 8.452212 7.127639 31 32 33 34 35 31 C 0.000000 32 H 15.228032 0.000000 33 H 12.849003 4.161138 0.000000 34 H 12.210813 4.895148 3.572646 0.000000 35 H 13.891084 5.341959 6.992093 4.277529 0.000000 36 H 8.639105 6.706076 5.468963 4.527177 5.946915 37 H 6.579676 10.633811 7.215560 7.196787 10.488956 38 H 4.579691 12.406890 9.227831 9.050399 11.898423 39 H 2.669430 14.541031 11.577810 11.254000 13.692727 40 H 2.672973 13.212296 11.382332 10.500643 11.641660 41 H 4.598214 10.792554 8.952482 8.064936 9.442055 42 H 10.783770 4.597195 3.840384 4.488007 6.089112 43 H 10.614143 5.164542 2.777517 4.390751 7.145257 36 37 38 39 40 36 H 0.000000 37 H 5.548538 0.000000 38 H 6.610515 2.182991 0.000000 39 H 8.334728 4.639411 2.457740 0.000000 40 H 6.553442 6.319291 4.959248 4.302162 0.000000 41 H 4.114595 4.792999 4.297506 4.959358 2.484447 42 H 2.734098 6.933472 8.333231 10.254798 8.817697 43 H 3.407965 5.878874 7.527796 9.661080 9.007332 41 42 43 41 H 0.000000 42 H 6.456617 0.000000 43 H 6.640142 1.783661 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3460432 0.0570036 0.0542715 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.60977 -24.53265 -24.53204 -19.03500 -14.28399 Alpha occ. eigenvalues -- -14.22127 -14.21652 -14.19986 -14.18522 -10.17960 Alpha occ. eigenvalues -- -10.16245 -10.15704 -10.15138 -10.14299 -10.13501 Alpha occ. eigenvalues -- -10.13230 -10.12964 -10.12560 -10.11695 -10.11356 Alpha occ. eigenvalues -- -10.11346 -10.10804 -10.10474 -10.10457 -10.10303 Alpha occ. eigenvalues -- -10.10184 -10.09504 -10.08392 -10.08046 -10.06888 Alpha occ. eigenvalues -- -7.96289 -5.87430 -5.87020 -5.86650 -1.20615 Alpha occ. eigenvalues -- -1.20084 -1.05423 -1.04253 -0.96178 -0.87906 Alpha occ. eigenvalues -- -0.87709 -0.85453 -0.84288 -0.81702 -0.80212 Alpha occ. eigenvalues -- -0.80088 -0.77751 -0.74768 -0.74465 -0.72100 Alpha occ. eigenvalues -- -0.71451 -0.68780 -0.64250 -0.63097 -0.60626 Alpha occ. eigenvalues -- -0.59804 -0.58557 -0.58095 -0.57033 -0.56005 Alpha occ. eigenvalues -- -0.54849 -0.53842 -0.51913 -0.51283 -0.50400 Alpha occ. eigenvalues -- -0.49511 -0.48321 -0.47227 -0.46683 -0.46236 Alpha occ. eigenvalues -- -0.44988 -0.43650 -0.43121 -0.42871 -0.42346 Alpha occ. eigenvalues -- -0.42077 -0.41486 -0.41100 -0.40459 -0.40144 Alpha occ. eigenvalues -- -0.39566 -0.39362 -0.39052 -0.38590 -0.38311 Alpha occ. eigenvalues -- -0.37322 -0.35948 -0.35731 -0.34485 -0.34118 Alpha occ. eigenvalues -- -0.33833 -0.33145 -0.33064 -0.32266 -0.31144 Alpha occ. eigenvalues -- -0.30425 -0.30108 -0.29693 -0.28931 -0.27740 Alpha occ. eigenvalues -- -0.27081 -0.26528 -0.24887 -0.24770 -0.24360 Alpha occ. eigenvalues -- -0.24140 -0.21789 -0.18282 Alpha virt. eigenvalues -- -0.17232 -0.10196 -0.05844 -0.04631 -0.03313 Alpha virt. eigenvalues -- -0.02519 -0.02143 -0.01882 -0.00072 0.00226 Alpha virt. eigenvalues -- 0.02200 0.03911 0.06015 0.06706 0.07818 Alpha virt. eigenvalues -- 0.08087 0.09489 0.09726 0.10574 0.11468 Alpha virt. eigenvalues -- 0.12411 0.12602 0.12744 0.13004 0.13746 Alpha virt. eigenvalues -- 0.14510 0.14869 0.15379 0.16066 0.16400 Alpha virt. eigenvalues -- 0.17242 0.17687 0.18658 0.19359 0.19781 Alpha virt. eigenvalues -- 0.21065 0.21286 0.22811 0.23165 0.23692 Alpha virt. eigenvalues -- 0.24712 0.26660 0.27127 0.27660 0.28631 Alpha virt. eigenvalues -- 0.30436 0.30648 0.31843 0.33134 0.33693 Alpha virt. eigenvalues -- 0.34457 0.35526 0.36507 0.37707 0.38486 Alpha virt. eigenvalues -- 0.38693 0.40140 0.42192 0.43425 0.44714 Alpha virt. eigenvalues -- 0.45617 0.46848 0.47606 0.47961 0.48417 Alpha virt. eigenvalues -- 0.48904 0.49883 0.50511 0.51339 0.51743 Alpha virt. eigenvalues -- 0.52097 0.52685 0.52742 0.53233 0.54136 Alpha virt. eigenvalues -- 0.54276 0.54625 0.55238 0.55808 0.55974 Alpha virt. eigenvalues -- 0.56729 0.57344 0.57652 0.58323 0.58471 Alpha virt. eigenvalues -- 0.59130 0.59669 0.60025 0.60406 0.60725 Alpha virt. eigenvalues -- 0.61904 0.62441 0.62792 0.64024 0.64478 Alpha virt. eigenvalues -- 0.64753 0.64798 0.65062 0.65375 0.65893 Alpha virt. eigenvalues -- 0.68655 0.69128 0.69321 0.69708 0.70495 Alpha virt. eigenvalues -- 0.70824 0.70959 0.71848 0.72918 0.73820 Alpha virt. eigenvalues -- 0.74298 0.74762 0.75207 0.75619 0.76026 Alpha virt. eigenvalues -- 0.76453 0.76779 0.77295 0.77886 0.78861 Alpha virt. eigenvalues -- 0.79452 0.80140 0.80827 0.81564 0.82221 Alpha virt. eigenvalues -- 0.82607 0.82958 0.83446 0.83692 0.84383 Alpha virt. eigenvalues -- 0.84632 0.85402 0.86171 0.86364 0.86805 Alpha virt. eigenvalues -- 0.87052 0.88298 0.88735 0.89248 0.90672 Alpha virt. eigenvalues -- 0.91047 0.91482 0.92241 0.93412 0.94673 Alpha virt. eigenvalues -- 0.96414 0.96815 0.97888 0.98772 0.99888 Alpha virt. eigenvalues -- 1.00587 1.01683 1.02986 1.03944 1.05411 Alpha virt. eigenvalues -- 1.06439 1.08327 1.09376 1.09898 1.11742 Alpha virt. eigenvalues -- 1.12579 1.13905 1.14709 1.15737 1.16651 Alpha virt. eigenvalues -- 1.18007 1.18902 1.19554 1.20214 1.21025 Alpha virt. eigenvalues -- 1.21304 1.22531 1.22934 1.23749 1.25305 Alpha virt. eigenvalues -- 1.26491 1.26938 1.27530 1.27944 1.29589 Alpha virt. eigenvalues -- 1.29929 1.31494 1.32000 1.32721 1.32789 Alpha virt. eigenvalues -- 1.33204 1.33250 1.35017 1.35433 1.35850 Alpha virt. eigenvalues -- 1.36215 1.37300 1.38988 1.39555 1.39699 Alpha virt. eigenvalues -- 1.40783 1.42809 1.43749 1.44367 1.45009 Alpha virt. eigenvalues -- 1.46417 1.47037 1.47442 1.48726 1.49336 Alpha virt. eigenvalues -- 1.50126 1.51670 1.52873 1.53745 1.55316 Alpha virt. eigenvalues -- 1.56234 1.57949 1.60425 1.61019 1.62947 Alpha virt. eigenvalues -- 1.65628 1.66676 1.67789 1.67873 1.70691 Alpha virt. eigenvalues -- 1.71101 1.72016 1.73754 1.74239 1.74549 Alpha virt. eigenvalues -- 1.74974 1.76601 1.77151 1.77896 1.78777 Alpha virt. eigenvalues -- 1.79178 1.80605 1.81252 1.82010 1.82800 Alpha virt. eigenvalues -- 1.83457 1.84972 1.85202 1.85688 1.86457 Alpha virt. eigenvalues -- 1.87218 1.87546 1.88896 1.90020 1.90245 Alpha virt. eigenvalues -- 1.90778 1.90897 1.91928 1.92966 1.93380 Alpha virt. eigenvalues -- 1.94612 1.95828 1.95990 1.96299 1.96867 Alpha virt. eigenvalues -- 1.99046 1.99208 2.00403 2.00727 2.01293 Alpha virt. eigenvalues -- 2.02457 2.04094 2.04392 2.04658 2.06162 Alpha virt. eigenvalues -- 2.06965 2.06980 2.08519 2.09652 2.10236 Alpha virt. eigenvalues -- 2.11442 2.13130 2.13868 2.15161 2.15953 Alpha virt. eigenvalues -- 2.17623 2.19371 2.21707 2.22534 2.23187 Alpha virt. eigenvalues -- 2.24016 2.25147 2.25365 2.27199 2.28011 Alpha virt. eigenvalues -- 2.28426 2.29783 2.30615 2.31044 2.31781 Alpha virt. eigenvalues -- 2.32166 2.32871 2.35077 2.36456 2.37176 Alpha virt. eigenvalues -- 2.38062 2.38626 2.39814 2.39889 2.40182 Alpha virt. eigenvalues -- 2.41036 2.44011 2.44806 2.45523 2.46239 Alpha virt. eigenvalues -- 2.47282 2.48085 2.48537 2.48914 2.50871 Alpha virt. eigenvalues -- 2.51805 2.53293 2.53661 2.54122 2.54875 Alpha virt. eigenvalues -- 2.56109 2.57113 2.57531 2.60582 2.61463 Alpha virt. eigenvalues -- 2.61530 2.62837 2.63098 2.64332 2.64790 Alpha virt. eigenvalues -- 2.65133 2.65520 2.65895 2.67599 2.67916 Alpha virt. eigenvalues -- 2.69127 2.69270 2.71415 2.72405 2.73130 Alpha virt. eigenvalues -- 2.73903 2.76952 2.78637 2.80265 2.81091 Alpha virt. eigenvalues -- 2.82902 2.83655 2.85100 2.85560 2.86528 Alpha virt. eigenvalues -- 2.87713 2.90875 2.92364 2.93475 2.96343 Alpha virt. eigenvalues -- 2.97856 2.99388 3.01175 3.02545 3.07193 Alpha virt. eigenvalues -- 3.10087 3.10494 3.10902 3.12324 3.16909 Alpha virt. eigenvalues -- 3.18686 3.20887 3.22150 3.23798 3.26416 Alpha virt. eigenvalues -- 3.29998 3.30197 3.35124 3.37841 3.39740 Alpha virt. eigenvalues -- 3.44591 3.44837 3.45666 3.47337 3.48452 Alpha virt. eigenvalues -- 3.49467 3.53500 3.54650 3.57248 3.70572 Alpha virt. eigenvalues -- 3.85135 3.89831 4.00783 4.11560 4.13057 Alpha virt. eigenvalues -- 4.13578 4.16996 4.18349 4.19902 4.21758 Alpha virt. eigenvalues -- 4.22913 4.25632 4.26419 4.29610 4.32575 Alpha virt. eigenvalues -- 4.36320 4.39833 4.41828 4.46346 4.49478 Alpha virt. eigenvalues -- 4.50090 4.50807 4.55293 4.60961 4.70862 Alpha virt. eigenvalues -- 4.73467 4.78494 4.87202 4.99042 5.27781 Alpha virt. eigenvalues -- 5.58315 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.349034 -0.000000 -0.000004 0.018518 -0.003418 0.000000 2 F -0.000000 9.143102 0.000000 0.000000 0.000001 0.000000 3 F -0.000004 0.000000 9.170837 0.000010 0.000002 -0.000000 4 O 0.018518 0.000000 0.000010 8.254799 0.284215 -0.000063 5 H -0.003418 0.000001 0.000002 0.284215 0.385948 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000063 0.000004 6.769281 7 N -0.000000 0.000000 -0.000067 0.000114 -0.000001 -0.065834 8 N -0.000038 -0.000000 -0.000417 -0.000400 -0.000217 -0.083011 9 N -0.069029 -0.000000 -0.000005 0.000214 -0.000005 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000004 0.000012 0.000001 0.000002 0.440735 12 C 0.000008 -0.000000 -0.000010 0.002820 -0.000255 0.503454 13 C -0.000313 0.000000 -0.001287 -0.068494 0.008366 0.005606 14 C -0.001287 -0.000022 -0.002344 0.182053 -0.018446 -0.000040 15 C 0.000645 0.003815 -0.055451 -0.036400 -0.004813 -0.000066 16 C 0.000007 -0.035551 0.002290 -0.002314 0.002025 -0.000356 17 C -0.000004 0.249834 0.000050 0.000934 0.000006 -0.000040 18 C 0.000000 -0.038712 0.002141 -0.000005 -0.000026 -0.000001 19 C -0.000001 0.003880 -0.036648 -0.000097 0.000023 0.000004 20 C -0.000044 0.000070 0.230702 0.002128 0.000268 0.000022 21 C -0.073755 0.000000 -0.001114 -0.050894 -0.004383 -0.000001 22 C 0.241553 0.000000 0.000782 -0.007156 0.001344 0.000000 23 C 0.289293 0.000000 0.000000 0.000567 -0.000127 0.000000 24 C -0.077400 0.000000 -0.000000 0.000022 -0.000000 -0.000000 25 C 0.001478 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000143 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000002 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000014 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000121 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.040552 33 H 0.000030 0.000000 0.000000 0.002876 -0.000107 -0.028173 34 H -0.000010 -0.001013 -0.000017 0.008832 -0.001426 0.000059 35 H -0.000000 -0.000221 -0.000011 -0.000000 0.000000 0.000000 36 H 0.004177 -0.000000 0.014548 0.002625 0.000013 -0.000000 37 H -0.029484 0.000000 -0.000000 -0.000000 0.000000 0.000000 38 H 0.000011 0.000000 0.000000 -0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 41 H 0.000068 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000007 -0.000000 0.009457 0.002703 -0.000193 -0.000170 43 H 0.000705 -0.000000 0.000134 -0.001716 -0.000214 0.000077 7 8 9 10 11 12 1 S -0.000000 -0.000038 -0.069029 -0.000000 -0.000000 0.000008 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000004 -0.000000 3 F -0.000067 -0.000417 -0.000005 0.000000 0.000012 -0.000010 4 O 0.000114 -0.000400 0.000214 0.000000 0.000001 0.002820 5 H -0.000001 -0.000217 -0.000005 0.000000 0.000002 -0.000255 6 N -0.065834 -0.083011 -0.000000 0.000000 0.440735 0.503454 7 N 6.829579 0.260174 -0.000000 0.000000 0.454157 -0.102452 8 N 0.260174 6.782649 0.000000 0.000000 -0.116434 0.360059 9 N -0.000000 0.000000 6.967385 -0.000000 0.000000 0.000000 10 N 0.000000 0.000000 -0.000000 6.719430 0.000000 0.000000 11 C 0.454157 -0.116434 0.000000 0.000000 4.732630 -0.128681 12 C -0.102452 0.360059 0.000000 0.000000 -0.128681 4.741322 13 C -0.048028 0.226840 -0.000014 -0.000000 0.009449 -0.038904 14 C -0.002161 -0.044597 0.002279 -0.000000 -0.000040 -0.002117 15 C 0.000271 -0.011216 -0.000063 -0.000000 0.000245 0.000121 16 C -0.001177 0.003940 0.000000 0.000000 0.000070 0.001937 17 C 0.000227 -0.000206 -0.000000 0.000000 0.000419 -0.000034 18 C -0.000153 0.000065 0.000000 0.000000 0.000049 0.000001 19 C 0.000111 -0.000326 -0.000000 0.000000 0.000013 -0.000029 20 C 0.002732 -0.001472 -0.000010 0.000000 -0.000056 0.000008 21 C -0.000120 0.004574 -0.051986 0.000000 -0.000004 0.000253 22 C -0.000001 0.000003 0.370303 0.000000 -0.000000 -0.000002 23 C -0.000000 -0.000000 -0.115727 -0.000000 0.000000 -0.000000 24 C -0.000000 -0.000000 0.454539 -0.000000 -0.000000 0.000000 25 C -0.000000 0.000000 -0.062187 0.000009 -0.000000 0.000000 26 C -0.000000 -0.000000 0.004487 -0.000090 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000121 0.000218 0.000000 0.000000 28 C -0.000000 -0.000000 0.000000 -0.087559 -0.000000 0.000000 29 C -0.000000 0.000000 0.000561 0.000308 0.000000 -0.000000 30 C -0.000000 0.000000 -0.008493 -0.000087 0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.860663 0.000000 0.000000 32 H -0.047704 0.005100 -0.000000 0.000000 0.405142 0.006309 33 H 0.002705 -0.043166 0.000000 0.000000 0.006207 0.391226 34 H -0.000054 0.000117 0.000000 0.000000 -0.000026 0.000616 35 H -0.000002 -0.000000 -0.000000 0.000000 0.000001 -0.000000 36 H -0.000006 -0.000003 0.000472 0.000000 -0.000000 -0.000005 37 H 0.000000 -0.000000 0.003665 0.000000 0.000000 -0.000000 38 H -0.000000 0.000000 -0.000015 -0.000000 0.000000 0.000000 39 H 0.000000 -0.000000 0.000001 0.000734 0.000000 -0.000000 40 H 0.000000 -0.000000 -0.000004 0.000695 -0.000000 0.000000 41 H -0.000000 0.000000 0.013446 -0.000000 0.000000 0.000000 42 H 0.003585 -0.029982 0.000002 0.000000 -0.000170 0.003503 43 H 0.002633 -0.036799 -0.000022 0.000000 -0.000260 -0.001272 13 14 15 16 17 18 1 S -0.000313 -0.001287 0.000645 0.000007 -0.000004 0.000000 2 F 0.000000 -0.000022 0.003815 -0.035551 0.249834 -0.038712 3 F -0.001287 -0.002344 -0.055451 0.002290 0.000050 0.002141 4 O -0.068494 0.182053 -0.036400 -0.002314 0.000934 -0.000005 5 H 0.008366 -0.018446 -0.004813 0.002025 0.000006 -0.000026 6 N 0.005606 -0.000040 -0.000066 -0.000356 -0.000040 -0.000001 7 N -0.048028 -0.002161 0.000271 -0.001177 0.000227 -0.000153 8 N 0.226840 -0.044597 -0.011216 0.003940 -0.000206 0.000065 9 N -0.000014 0.002279 -0.000063 0.000000 -0.000000 0.000000 10 N -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 11 C 0.009449 -0.000040 0.000245 0.000070 0.000419 0.000049 12 C -0.038904 -0.002117 0.000121 0.001937 -0.000034 0.000001 13 C 5.034927 0.335087 -0.077310 -0.007093 0.000026 -0.000061 14 C 0.335087 4.893738 0.258431 -0.041292 0.003091 -0.000230 15 C -0.077310 0.258431 5.236431 0.435907 -0.033984 -0.014975 16 C -0.007093 -0.041292 0.435907 5.194490 0.499754 -0.084016 17 C 0.000026 0.003091 -0.033984 0.499754 4.471424 0.496504 18 C -0.000061 -0.000230 -0.014975 -0.084016 0.496504 5.090556 19 C 0.000962 0.006730 -0.064830 -0.051579 -0.029707 0.472427 20 C 0.000339 -0.043686 0.491039 -0.043898 -0.020213 -0.058286 21 C -0.072512 0.377301 -0.064491 0.002393 0.000085 -0.000099 22 C -0.001461 -0.032627 0.001728 0.000070 -0.000000 -0.000001 23 C -0.000003 0.000034 0.000005 -0.000000 -0.000000 -0.000000 24 C 0.000004 -0.000141 0.000002 -0.000000 0.000000 -0.000000 25 C 0.000000 0.000002 -0.000000 -0.000000 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 28 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 29 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 30 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 32 H -0.000123 0.000001 -0.000007 -0.000000 0.000004 0.000010 33 H 0.002410 -0.000188 0.000083 0.000016 -0.000002 0.000000 34 H -0.000653 -0.007365 -0.041910 0.362936 -0.018848 0.005002 35 H 0.000001 0.000011 0.000649 0.003843 -0.041320 0.366923 36 H -0.000601 -0.025186 -0.007018 -0.000190 0.000003 -0.000012 37 H -0.000000 -0.000001 -0.000000 -0.000000 0.000000 -0.000000 38 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 39 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 40 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 41 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 42 H 0.383463 -0.031795 -0.005494 0.000089 0.000012 -0.000008 43 H 0.388450 -0.041104 0.005559 0.000030 -0.000001 -0.000000 19 20 21 22 23 24 1 S -0.000001 -0.000044 -0.073755 0.241553 0.289293 -0.077400 2 F 0.003880 0.000070 0.000000 0.000000 0.000000 0.000000 3 F -0.036648 0.230702 -0.001114 0.000782 0.000000 -0.000000 4 O -0.000097 0.002128 -0.050894 -0.007156 0.000567 0.000022 5 H 0.000023 0.000268 -0.004383 0.001344 -0.000127 -0.000000 6 N 0.000004 0.000022 -0.000001 0.000000 0.000000 -0.000000 7 N 0.000111 0.002732 -0.000120 -0.000001 -0.000000 -0.000000 8 N -0.000326 -0.001472 0.004574 0.000003 -0.000000 -0.000000 9 N -0.000000 -0.000010 -0.051986 0.370303 -0.115727 0.454539 10 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000013 -0.000056 -0.000004 -0.000000 0.000000 -0.000000 12 C -0.000029 0.000008 0.000253 -0.000002 -0.000000 0.000000 13 C 0.000962 0.000339 -0.072512 -0.001461 -0.000003 0.000004 14 C 0.006730 -0.043686 0.377301 -0.032627 0.000034 -0.000141 15 C -0.064830 0.491039 -0.064491 0.001728 0.000005 0.000002 16 C -0.051579 -0.043898 0.002393 0.000070 -0.000000 -0.000000 17 C -0.029707 -0.020213 0.000085 -0.000000 -0.000000 0.000000 18 C 0.472427 -0.058286 -0.000099 -0.000001 -0.000000 -0.000000 19 C 5.305005 0.549625 0.000982 -0.000003 0.000000 0.000000 20 C 0.549625 4.517497 -0.003060 0.000162 -0.000000 0.000000 21 C 0.000982 -0.003060 5.237367 0.474672 0.004474 0.003855 22 C -0.000003 0.000162 0.474672 5.014477 -0.051627 -0.070809 23 C 0.000000 -0.000000 0.004474 -0.051627 5.525401 0.443829 24 C 0.000000 0.000000 0.003855 -0.070809 0.443829 4.651354 25 C 0.000000 0.000000 -0.000200 0.010050 -0.066002 0.376432 26 C -0.000000 0.000000 0.000004 -0.000068 -0.016308 -0.043088 27 C -0.000000 -0.000000 -0.000000 0.000003 0.000131 0.005918 28 C 0.000000 0.000000 -0.000000 0.000000 -0.000002 0.000215 29 C 0.000000 -0.000000 -0.000000 -0.000011 -0.000215 0.006215 30 C -0.000000 -0.000000 -0.000013 0.000009 0.010357 -0.044188 31 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000007 32 H 0.000002 0.000001 -0.000000 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000004 0.000027 -0.000000 0.000000 0.000000 34 H 0.000183 0.002614 0.000404 -0.000013 -0.000000 -0.000000 35 H -0.027106 0.001795 0.000001 -0.000000 0.000000 0.000000 36 H 0.000150 -0.000242 0.359699 -0.030127 0.000055 0.000316 37 H 0.000000 0.000000 -0.000079 0.002948 0.362105 -0.008693 38 H -0.000000 0.000000 0.000000 -0.000002 0.003742 -0.008718 39 H -0.000000 -0.000000 0.000000 -0.000000 0.000003 -0.000146 40 H -0.000000 -0.000000 -0.000000 -0.000000 0.000002 -0.000132 41 H -0.000000 -0.000000 -0.000020 -0.000276 0.000502 -0.008958 42 H 0.000074 0.000324 -0.001220 0.000258 0.000000 0.000000 43 H -0.000001 0.000026 -0.002473 0.001116 -0.000004 -0.000002 25 26 27 28 29 30 1 S 0.001478 0.000143 0.000002 -0.000001 0.000014 0.000121 2 F 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 5 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 6 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 7 N -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 8 N 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 9 N -0.062187 0.004487 -0.000121 0.000000 0.000561 -0.008493 10 N 0.000009 -0.000090 0.000218 -0.087559 0.000308 -0.000087 11 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 12 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 13 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 C 0.000002 -0.000000 0.000000 0.000000 0.000000 -0.000000 15 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 16 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 17 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 18 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 19 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 21 C -0.000200 0.000004 -0.000000 -0.000000 -0.000000 -0.000013 22 C 0.010050 -0.000068 0.000003 0.000000 -0.000011 0.000009 23 C -0.066002 -0.016308 0.000131 -0.000002 -0.000215 0.010357 24 C 0.376432 -0.043088 0.005918 0.000215 0.006215 -0.044188 25 C 4.790757 0.538798 -0.033521 -0.017324 -0.037918 0.506219 26 C 0.538798 4.955765 0.512559 -0.044913 -0.043895 -0.062336 27 C -0.033521 0.512559 4.883423 0.532787 -0.033791 -0.043683 28 C -0.017324 -0.044913 0.532787 4.860455 0.527733 -0.043310 29 C -0.037918 -0.043895 -0.033791 0.527733 4.908734 0.493402 30 C 0.506219 -0.062336 -0.043683 -0.043310 0.493402 4.977795 31 C 0.000654 0.004795 -0.040059 0.267292 -0.040131 0.004299 32 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000010 0.000000 -0.000000 0.000000 0.000000 -0.000004 37 H -0.003535 0.001588 0.000080 -0.000000 0.000001 -0.000186 38 H -0.036055 0.369572 -0.027872 0.002467 0.000549 0.003973 39 H 0.001481 -0.026221 0.375364 -0.034644 0.003321 0.000506 40 H 0.001518 0.000467 0.003395 -0.035615 0.375970 -0.025535 41 H -0.034529 0.003612 0.000491 0.002393 -0.030728 0.375328 42 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 0.000030 -0.000010 -0.000000 0.004177 2 F 0.000000 -0.000000 0.000000 -0.001013 -0.000221 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000017 -0.000011 0.014548 4 O 0.000000 0.000000 0.002876 0.008832 -0.000000 0.002625 5 H 0.000000 0.000000 -0.000107 -0.001426 0.000000 0.000013 6 N 0.000000 -0.040552 -0.028173 0.000059 0.000000 -0.000000 7 N 0.000000 -0.047704 0.002705 -0.000054 -0.000002 -0.000006 8 N 0.000000 0.005100 -0.043166 0.000117 -0.000000 -0.000003 9 N -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000472 10 N 0.860663 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.405142 0.006207 -0.000026 0.000001 -0.000000 12 C 0.000000 0.006309 0.391226 0.000616 -0.000000 -0.000005 13 C 0.000000 -0.000123 0.002410 -0.000653 0.000001 -0.000601 14 C 0.000000 0.000001 -0.000188 -0.007365 0.000011 -0.025186 15 C -0.000000 -0.000007 0.000083 -0.041910 0.000649 -0.007018 16 C 0.000000 -0.000000 0.000016 0.362936 0.003843 -0.000190 17 C 0.000000 0.000004 -0.000002 -0.018848 -0.041320 0.000003 18 C 0.000000 0.000010 0.000000 0.005002 0.366923 -0.000012 19 C -0.000000 0.000002 0.000000 0.000183 -0.027106 0.000150 20 C 0.000000 0.000001 -0.000004 0.002614 0.001795 -0.000242 21 C -0.000000 -0.000000 0.000027 0.000404 0.000001 0.359699 22 C -0.000000 -0.000000 -0.000000 -0.000013 -0.000000 -0.030127 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000055 24 C -0.000007 0.000000 0.000000 -0.000000 0.000000 0.000316 25 C 0.000654 -0.000000 -0.000000 -0.000000 0.000000 -0.000010 26 C 0.004795 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.040059 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.267292 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.040131 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004299 -0.000000 0.000000 0.000000 -0.000000 -0.000004 31 C 4.682002 0.000000 -0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.505322 -0.000098 0.000000 0.000000 0.000000 33 H -0.000000 -0.000098 0.481229 0.000042 0.000000 -0.000001 34 H -0.000000 0.000000 0.000042 0.538031 -0.000139 -0.000024 35 H 0.000000 0.000000 0.000000 -0.000139 0.523729 0.000000 36 H 0.000000 0.000000 -0.000001 -0.000024 0.000000 0.477442 37 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000001 38 H -0.000181 -0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.003462 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.003690 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000147 -0.000000 -0.000000 0.000000 -0.000000 0.000061 42 H 0.000000 -0.000021 -0.000108 -0.000004 -0.000000 0.000021 43 H 0.000000 0.000006 0.000572 -0.000010 -0.000000 0.000115 37 38 39 40 41 42 1 S -0.029484 0.000011 -0.000000 -0.000000 0.000068 -0.000007 2 F 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 -0.000000 0.000000 0.000000 0.009457 4 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.002703 5 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000193 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000170 7 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.003585 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.029982 9 N 0.003665 -0.000015 0.000001 -0.000004 0.013446 0.000002 10 N 0.000000 -0.000000 0.000734 0.000695 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000170 12 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.003503 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.383463 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.031795 15 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.005494 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000089 17 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000012 18 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000008 19 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000074 20 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000324 21 C -0.000079 0.000000 0.000000 -0.000000 -0.000020 -0.001220 22 C 0.002948 -0.000002 -0.000000 -0.000000 -0.000276 0.000258 23 C 0.362105 0.003742 0.000003 0.000002 0.000502 0.000000 24 C -0.008693 -0.008718 -0.000146 -0.000132 -0.008958 0.000000 25 C -0.003535 -0.036055 0.001481 0.001518 -0.034529 0.000000 26 C 0.001588 0.369572 -0.026221 0.000467 0.003612 0.000000 27 C 0.000080 -0.027872 0.375364 0.003395 0.000491 -0.000000 28 C -0.000000 0.002467 -0.034644 -0.035615 0.002393 0.000000 29 C 0.000001 0.000549 0.003321 0.375970 -0.030728 0.000000 30 C -0.000186 0.003973 0.000506 -0.025535 0.375328 0.000000 31 C 0.000000 -0.000181 -0.003462 -0.003690 -0.000147 0.000000 32 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000021 33 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000108 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000004 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000061 0.000021 37 H 0.464179 0.000726 0.000000 0.000000 -0.000006 0.000000 38 H 0.000726 0.552326 -0.003917 0.000017 -0.000147 0.000000 39 H 0.000000 -0.003917 0.506370 -0.000140 0.000016 0.000000 40 H 0.000000 0.000017 -0.000140 0.503961 -0.003424 0.000000 41 H -0.000006 -0.000147 0.000016 -0.003424 0.503366 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.491644 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.019240 43 1 S 0.000705 2 F -0.000000 3 F 0.000134 4 O -0.001716 5 H -0.000214 6 N 0.000077 7 N 0.002633 8 N -0.036799 9 N -0.000022 10 N 0.000000 11 C -0.000260 12 C -0.001272 13 C 0.388450 14 C -0.041104 15 C 0.005559 16 C 0.000030 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000026 21 C -0.002473 22 C 0.001116 23 C -0.000004 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C 0.000000 32 H 0.000006 33 H 0.000572 34 H -0.000010 35 H -0.000000 36 H 0.000115 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.019240 43 H 0.530184 Mulliken charges: 1 1 S 0.348987 2 F -0.325179 3 F -0.333589 4 O -0.595893 5 H 0.351412 6 N -0.500935 7 N -0.288525 8 N -0.275238 9 N -0.509677 10 N -0.494320 11 C 0.196545 12 C 0.262127 13 C -0.079071 14 C 0.235911 15 C -0.016904 16 C -0.242330 17 C 0.421986 18 C -0.237091 19 C -0.129844 20 C 0.371621 21 C -0.139667 22 C 0.074706 23 C -0.390487 24 C 0.319580 25 C 0.063883 26 C -0.154874 27 C -0.135323 28 C 0.070025 29 C -0.130116 30 C -0.144174 31 C 0.267972 32 H 0.166607 33 H 0.184423 34 H 0.152676 35 H 0.171845 36 H 0.203730 37 H 0.206692 38 H 0.143523 39 H 0.180733 40 H 0.182516 41 H 0.178951 42 H 0.193278 43 H 0.173511 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.348987 2 F -0.325179 3 F -0.333589 4 O -0.244481 6 N -0.500935 7 N -0.288525 8 N -0.275238 9 N -0.509677 10 N -0.494320 11 C 0.363152 12 C 0.446549 13 C 0.287718 14 C 0.235911 15 C -0.016904 16 C -0.089654 17 C 0.421986 18 C -0.065246 19 C -0.129844 20 C 0.371621 21 C 0.064063 22 C 0.074706 23 C -0.183795 24 C 0.319580 25 C 0.063883 26 C -0.011352 27 C 0.045411 28 C 0.070025 29 C 0.052400 30 C 0.034777 31 C 0.267972 Electronic spatial extent (au): = 102072.9227 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2645 Y= -5.9818 Z= 2.5089 Tot= 6.4920 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.6879 YY= -262.6445 ZZ= -220.0466 XY= -9.4839 XZ= 26.2528 YZ= -44.6309 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 39.1051 YY= -40.8515 ZZ= 1.7464 XY= -9.4839 XZ= 26.2528 YZ= -44.6309 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1148.9961 YYY= -4995.2745 ZZZ= -5459.4444 XYY= -508.7717 XXY= -1393.5062 XXZ= -1175.1804 XZZ= -59.2803 YZZ= -2418.2110 YYZ= -1957.8325 XYZ= 125.4835 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7376.0089 YYYY= -73401.0404 ZZZZ= -112973.1466 XXXY= -8391.0367 XXXZ= -5644.3006 YYYX= -9852.7278 YYYZ= -36113.8126 ZZZX= -2373.8051 ZZZY= -52051.7967 XXYY= -12250.6350 XXZZ= -12650.0715 YYZZ= -35433.6562 XXYZ= -9111.9582 YYXZ= -1403.6674 ZZXY= -863.2587 N-N= 2.810049711288D+03 E-N=-9.728103962774D+03 KE= 1.743378273295D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RM06L\6-31G(d,p)\C21H13F2N5O1S 1\JACOL\24-Feb-2023\0\\# m06l/6-31g(d,p) nosymm opt=vtight freq int=ul trafine scrf(cpcm, solvent=n-hexane)\\gaussian input\\0,1\S,2.20691162 09,5.3505613914,7.7827823877\F,0.0417998016,7.3599593973,1.0850968848\ F,2.8439131644,10.1709317261,4.8262164124\O,2.5789804734,5.9352503027, 5.058044988\H,1.6274823285,5.7656878146,5.0667461001\N,4.9175044543,6. 1831701298,1.62422703\N,4.7789612296,8.2231710609,2.6261196468\N,4.642 6718385,7.2230089889,3.5400798951\N,1.7868670344,7.7288065141,8.793360 9785\N,0.0436033464,9.1140534599,16.0689580938\C,4.9445928985,7.538468 931,1.5042939637\C,4.7146651551,6.0238791019,2.9188369483\C,4.29380727 07,7.5269681419,4.9050620406\C,2.7779448947,7.3367111538,5.163044841\C ,1.9811042056,8.1005661025,4.0566150611\C,1.298784174,7.3827978927,3.0 727050981\C,0.7016990079,8.0663084108,2.0215397663\C,0.722312295,9.462 1070032,1.946784648\C,1.4273069646,10.1313392868,2.9161021572\C,2.0604 572149,9.4882973506,3.9415045403\C,2.3901049146,7.8534575774,6.4897400 222\C,2.1079321343,7.1326465324,7.6348556937\C,1.8261417764,5.50517473 78,9.4296217279\C,1.6391970762,6.8416226659,9.794584125\C,1.2984596266 ,7.3084866514,11.1416054593\C,1.1753061651,6.4186806159,12.2187529554\ C,0.8529037124,6.8774060236,13.484653843\C,0.6462858469,8.2487287485,1 3.6992814619\C,0.7684308035,9.1471825756,12.62790592\C,1.091019253,8.6 77781952,11.366313109\C,0.3150777466,8.7250386741,15.0010636517\H,5.10 00447944,8.0422635569,0.56046538\H,4.616573254,5.0894304779,3.45219494 24\H,1.2767601254,6.2998267957,3.0722133369\H,0.1510481191,9.959905887 7,1.1659488891\H,2.330004075,8.9306863083,6.6027358989\H,1.7463628189, 4.6272737235,10.0561795969\H,1.3355626915,5.3548279445,12.0729488746\H ,0.7599183954,6.1842582151,14.3137446112\H,0.6088299635,10.2069640566, 12.7959805996\H,1.18817248,9.3638265991,10.5319223085\H,4.5830618119,8 .5585367652,5.0992312111\H,4.8364330422,6.8599457538,5.5809358999\\Ver sion=ES64L-G16RevA.03\HF=-1754.6026445\RMSD=7.303e-09\RMSF=1.316e-06\D ipole=-0.104059,-2.3534209,0.9870804\Quadrupole=29.0736759,-30.3721012 ,1.2984253,-7.0510518,19.5182907,-33.1820142\PG=C01 [X(C21H13F2N5O1S1) ]\\@ ...THOSE SCIENCES ARE VAIN AND FULL OF ERRORS WHICH ARE NOT BORN FROM EXPERIMENT, THE MOTHER OF CERTAINTY... -- LEONARDO DA VINCI, 1452-1519 Job cpu time: 0 days 6 hours 51 minutes 27.2 seconds. Elapsed time: 0 days 1 hours 43 minutes 0.2 seconds. File lengths (MBytes): RWF= 269 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Fri Feb 24 22:46:05 2023. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/6-31G(d,p) Freq --------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-53,75=-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; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-28350.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.2069116209,5.3505613914,7.7827823877 F,0,0.0417998016,7.3599593973,1.0850968848 F,0,2.8439131644,10.1709317261,4.8262164124 O,0,2.5789804734,5.9352503027,5.058044988 H,0,1.6274823285,5.7656878146,5.0667461001 N,0,4.9175044543,6.1831701298,1.62422703 N,0,4.7789612296,8.2231710609,2.6261196468 N,0,4.6426718385,7.2230089889,3.5400798951 N,0,1.7868670344,7.7288065141,8.7933609785 N,0,0.0436033464,9.1140534599,16.0689580938 C,0,4.9445928985,7.538468931,1.5042939637 C,0,4.7146651551,6.0238791019,2.9188369483 C,0,4.2938072707,7.5269681419,4.9050620406 C,0,2.7779448947,7.3367111538,5.163044841 C,0,1.9811042056,8.1005661025,4.0566150611 C,0,1.298784174,7.3827978927,3.0727050981 C,0,0.7016990079,8.0663084108,2.0215397663 C,0,0.722312295,9.4621070032,1.946784648 C,0,1.4273069646,10.1313392868,2.9161021572 C,0,2.0604572149,9.4882973506,3.9415045403 C,0,2.3901049146,7.8534575774,6.4897400222 C,0,2.1079321343,7.1326465324,7.6348556937 C,0,1.8261417764,5.5051747378,9.4296217279 C,0,1.6391970762,6.8416226659,9.794584125 C,0,1.2984596266,7.3084866514,11.1416054593 C,0,1.1753061651,6.4186806159,12.2187529554 C,0,0.8529037124,6.8774060236,13.484653843 C,0,0.6462858469,8.2487287485,13.6992814619 C,0,0.7684308035,9.1471825756,12.62790592 C,0,1.091019253,8.677781952,11.366313109 C,0,0.3150777466,8.7250386741,15.0010636517 H,0,5.1000447944,8.0422635569,0.56046538 H,0,4.616573254,5.0894304779,3.4521949424 H,0,1.2767601254,6.2998267957,3.0722133369 H,0,0.1510481191,9.9599058877,1.1659488891 H,0,2.330004075,8.9306863083,6.6027358989 H,0,1.7463628189,4.6272737235,10.0561795969 H,0,1.3355626915,5.3548279445,12.0729488746 H,0,0.7599183954,6.1842582151,14.3137446112 H,0,0.6088299635,10.2069640566,12.7959805996 H,0,1.18817248,9.3638265991,10.5319223085 H,0,4.5830618119,8.5585367652,5.0992312111 H,0,4.8364330422,6.8599457538,5.5809358999 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.791 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6973 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3459 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3647 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9665 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4194 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3609 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3201 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3617 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3247 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3524 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4413 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3419 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3459 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1685 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0811 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0804 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5494 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0888 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0937 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5629 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4757 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.396 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3948 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3888 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0832 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.398 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3728 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.088 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.366 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3822 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0848 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.3979 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0815 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4658 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.4026 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.403 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3845 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0857 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4033 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0847 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4036 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4252 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3842 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0848 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0846 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 88.6878 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 108.0921 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.1028 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 101.6117 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.7308 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 120.3305 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.4139 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.065 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.9539 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 122.9492 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.0944 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.5908 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 127.0468 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.3622 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 111.63 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.7219 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.6667 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.2771 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 107.9158 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.6217 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 104.2449 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 111.0222 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.0502 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 108.7191 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 111.336 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 109.3492 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 119.7927 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 121.0445 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 118.7644 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 119.3773 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 121.6218 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.8807 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.6304 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.607 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 121.7054 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 117.1661 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 119.1728 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 123.5959 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 122.5891 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 118.4789 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 121.1489 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 120.2634 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 128.0158 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 117.1256 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 114.8502 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.581 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.1739 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 122.1691 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.7395 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.3119 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.9461 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.917 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 119.9469 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.1348 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.6081 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.4985 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 118.8933 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.8266 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.3683 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.8047 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.8612 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.4724 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 119.6664 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 119.734 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 120.0332 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 120.2328 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.9285 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.6221 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.4494 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.7563 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 118.7428 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.5008 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 179.9208 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 180.0014 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.7679 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.1063 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.2575 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.7387 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -170.9164 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -54.0261 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 68.564 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.2397 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.6772 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.7802 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.3994 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.8469 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -173.2931 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.3773 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.0715 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 1.0843 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.0855 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 172.6391 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -7.5307 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 98.1488 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -23.0562 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -142.3039 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -72.6348 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 166.1602 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 46.9124 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 1.077 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -175.9046 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.9001 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) 179.4909 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 68.1685 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -50.3086 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -170.8345 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -172.1228 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 69.4002 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -51.1257 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -52.4081 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -170.8851 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 68.589 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -5.3411 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -178.0067 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 108.7733 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -63.8923 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -129.4813 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 57.8531 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 12.3023 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -168.8123 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -104.0082 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 74.8772 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 135.8373 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -45.2773 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -173.8364 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) 2.1329 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.004 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 174.9654 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) -0.5227 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) 175.7284 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -173.2621 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 2.989 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) -179.6564 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -2.4187 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 4.2631 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -178.4991 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -179.0228 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 3.8067 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 3.7658 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -173.4047 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -1.7449 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 175.2889 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 174.5428 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -1.6067 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 2.237 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) 178.827 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -176.6698 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) -0.0798 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.299 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.8847 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -179.1331 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.4526 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -178.0754 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 1.8306 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 2.3582 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -177.7358 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) 179.9917 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.2133 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.0852 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.6933 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) -179.9865 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) 0.0107 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.078 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.9193 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.0368 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.9504 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.745 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.1686 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0199 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) -179.9607 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.8944 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.0464 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0269 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9678 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) 179.9677 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.0271 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0226 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) -179.9746 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.9827 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) 0.0201 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 2.206912 5.350561 7.782782 2 9 0 0.041800 7.359959 1.085097 3 9 0 2.843913 10.170932 4.826216 4 8 0 2.578980 5.935250 5.058045 5 1 0 1.627482 5.765688 5.066746 6 7 0 4.917504 6.183170 1.624227 7 7 0 4.778961 8.223171 2.626120 8 7 0 4.642672 7.223009 3.540080 9 7 0 1.786867 7.728807 8.793361 10 7 0 0.043603 9.114053 16.068958 11 6 0 4.944593 7.538469 1.504294 12 6 0 4.714665 6.023879 2.918837 13 6 0 4.293807 7.526968 4.905062 14 6 0 2.777945 7.336711 5.163045 15 6 0 1.981104 8.100566 4.056615 16 6 0 1.298784 7.382798 3.072705 17 6 0 0.701699 8.066308 2.021540 18 6 0 0.722312 9.462107 1.946785 19 6 0 1.427307 10.131339 2.916102 20 6 0 2.060457 9.488297 3.941505 21 6 0 2.390105 7.853458 6.489740 22 6 0 2.107932 7.132647 7.634856 23 6 0 1.826142 5.505175 9.429622 24 6 0 1.639197 6.841623 9.794584 25 6 0 1.298460 7.308487 11.141605 26 6 0 1.175306 6.418681 12.218753 27 6 0 0.852904 6.877406 13.484654 28 6 0 0.646286 8.248729 13.699281 29 6 0 0.768431 9.147183 12.627906 30 6 0 1.091019 8.677782 11.366313 31 6 0 0.315078 8.725039 15.001064 32 1 0 5.100045 8.042264 0.560465 33 1 0 4.616573 5.089430 3.452195 34 1 0 1.276760 6.299827 3.072213 35 1 0 0.151048 9.959906 1.165949 36 1 0 2.330004 8.930686 6.602736 37 1 0 1.746363 4.627274 10.056180 38 1 0 1.335563 5.354828 12.072949 39 1 0 0.759918 6.184258 14.313745 40 1 0 0.608830 10.206964 12.795981 41 1 0 1.188172 9.363827 10.531922 42 1 0 4.583062 8.558537 5.099231 43 1 0 4.836433 6.859946 5.580936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.320135 0.000000 3 F 5.690608 5.454299 0.000000 4 O 2.811493 4.924571 4.250286 0.000000 5 H 2.808010 4.572704 4.576432 0.966528 0.000000 6 N 6.779997 5.044600 5.518583 4.161882 4.780112 7 N 6.438827 5.055748 3.518325 3.998594 4.682702 8 N 5.238274 5.216677 3.685095 2.867292 3.680470 9 N 2.617968 7.911930 4.776982 4.218634 4.215080 10 N 9.354383 15.086184 11.634344 11.737680 11.609001 11 C 7.190358 4.923918 4.730527 4.560217 5.180448 12 C 5.513633 5.194553 4.933138 3.024106 3.769731 13 C 4.168112 5.718356 3.016447 2.344696 3.199615 14 C 3.336749 4.910875 2.854928 1.419403 1.949603 15 C 4.636576 3.624820 2.371316 2.459453 2.568476 16 C 5.209559 2.351833 3.638120 2.770536 2.588298 17 C 6.544682 1.345853 4.109104 4.157639 3.927240 18 C 7.291619 2.371630 3.646197 5.056271 4.921078 19 C 6.866454 3.598994 2.378419 4.849890 4.870755 20 C 5.647807 4.094370 1.364737 3.760276 3.912986 21 C 2.823120 5.913395 2.888588 2.401030 2.639183 22 C 1.790951 6.871675 4.202535 2.880208 2.948660 23 C 1.697342 8.732422 6.632985 4.456727 4.375159 24 C 2.567666 8.869922 6.100846 4.913197 4.848734 25 C 3.992549 10.134851 7.103954 6.366728 6.276337 26 C 4.677919 11.230723 8.456550 7.312985 7.195976 27 C 6.056066 12.435424 9.475229 8.653019 8.526257 28 C 6.770516 12.659896 9.341077 9.151965 9.035978 29 C 6.321296 11.702931 8.137693 8.420059 8.327281 30 C 5.015706 10.418298 6.933614 7.037738 6.960792 31 C 8.189610 13.985430 10.583626 10.572218 10.448485 32 H 8.232700 5.130947 5.274276 5.569874 6.127647 33 H 4.962726 5.629121 5.554450 2.728727 3.463923 34 H 4.894461 2.568587 4.529674 2.402545 2.094390 35 H 8.321966 2.603496 4.549023 6.102550 5.915027 36 H 3.771599 6.176358 2.226731 3.379452 3.587481 37 H 2.429729 9.531707 7.699953 5.233107 5.119040 38 H 4.377761 11.243988 8.830918 7.147857 7.024308 39 H 6.741091 13.300191 10.499990 9.436046 9.297034 40 H 7.160354 12.065312 8.277321 9.055643 8.972383 41 H 4.970100 9.724822 5.995663 6.607028 6.558029 42 H 4.810264 6.178424 2.387256 3.301465 4.066511 43 H 3.747099 6.591744 3.937304 2.494909 3.429163 6 7 8 9 10 6 N 0.000000 7 N 2.276969 0.000000 8 N 2.197109 1.361698 0.000000 9 N 7.974106 6.872546 6.000701 0.000000 10 N 15.524022 14.280308 13.479624 7.608692 0.000000 11 C 1.360865 1.324667 2.082089 7.945940 15.447706 12 C 1.320050 2.219618 1.352419 6.781505 14.293134 13 C 3.599815 2.431800 1.441275 4.630805 12.050546 14 C 4.293204 3.350502 2.474702 3.783539 11.383080 15 C 4.267946 3.144734 2.849712 4.755281 12.209728 16 C 4.078276 3.607949 3.380171 5.751856 13.171003 17 C 4.634337 4.124826 4.306784 6.866517 14.101802 18 C 5.334333 4.295679 4.787627 7.142354 14.142757 19 C 5.425722 3.867658 4.380217 6.359530 13.264506 20 C 4.945337 3.274301 3.458396 5.168285 12.299711 21 C 5.731564 4.557509 3.764574 2.384555 9.942665 22 C 6.702452 5.780232 4.816665 1.341873 8.906262 23 C 8.422612 7.899005 6.750593 2.313203 7.764164 24 C 8.828114 7.946929 6.948751 1.345864 6.861314 25 C 10.244233 9.244676 8.305074 2.435049 5.395696 26 C 11.238483 10.404861 9.380242 3.718030 4.834239 27 C 12.556778 11.624662 10.647832 4.858539 3.512291 28 C 12.973696 11.819246 10.965062 5.063526 2.593719 29 C 12.127701 10.815446 10.064828 4.213400 3.516719 30 C 10.759801 9.497293 8.716681 2.829283 4.837591 31 C 14.373002 13.165005 12.342541 6.457106 1.168516 32 H 2.149683 2.098273 3.123855 8.880089 16.347161 33 H 2.151347 3.244858 2.135547 6.595574 14.010437 34 H 3.919859 4.020406 3.521438 5.918929 13.354996 35 H 6.098595 5.154214 5.770770 8.113638 14.927381 36 H 6.247364 4.723499 4.200530 2.557020 9.740155 37 H 9.141924 8.793914 7.588544 3.349008 7.693119 38 H 11.076653 10.455954 9.340071 4.073714 5.636402 39 H 13.353254 12.526390 11.498984 5.823649 3.489639 40 H 12.631851 11.169221 10.528417 4.852834 3.496615 41 H 10.167179 8.757658 8.087183 2.460553 5.659610 42 H 4.222543 2.503423 2.053811 4.706777 11.884872 43 H 4.014990 3.254631 2.081935 4.513806 11.749503 11 12 13 14 15 11 C 0.000000 12 C 2.085133 0.000000 13 C 3.462496 2.526161 0.000000 14 C 4.256939 3.242049 1.549384 0.000000 15 C 3.951273 3.616562 2.529323 1.562887 0.000000 16 C 3.971910 3.679481 3.514040 2.561164 1.396005 17 C 4.306774 4.591357 4.637761 3.835644 2.404076 18 C 4.660883 5.357721 5.025111 4.368897 2.808867 19 C 4.592111 5.260985 4.353795 3.831830 2.394055 20 C 4.249714 4.482506 3.124597 2.576096 1.394756 21 C 5.610642 4.637056 2.498376 1.475658 2.479605 22 C 6.767209 5.501387 3.519277 2.569126 3.709011 23 C 8.756132 7.141634 5.536123 4.739634 5.969026 24 C 8.952103 7.576484 5.605719 4.795103 5.884397 25 C 10.306549 8.996366 6.922017 6.158966 7.161737 26 C 11.413198 9.958482 8.027666 7.293439 8.372487 27 C 12.677064 11.281764 9.266668 8.553708 9.573760 28 C 12.949812 11.735402 9.547966 8.845512 9.735744 29 C 11.990122 10.935896 8.642667 7.939780 8.719691 30 C 10.649295 9.567333 7.302738 6.566942 7.386279 31 C 14.317931 13.138981 10.917642 10.236200 11.088127 32 H 1.081104 3.127988 4.448715 5.203238 4.685536 33 H 3.146380 1.080411 2.855975 3.370138 4.046969 34 H 4.176793 3.452371 3.737350 2.774934 2.169749 35 H 5.381069 6.276267 6.087907 5.455136 3.893867 36 H 5.896478 5.263767 2.951109 2.194110 2.700660 37 H 9.583240 7.855125 6.436747 5.687529 6.936400 38 H 11.379361 9.780784 8.052826 7.331787 8.498083 39 H 13.543538 12.062739 10.139751 9.441180 10.505819 40 H 12.386359 11.485384 9.111972 8.438313 9.093765 41 H 9.946894 9.030530 6.684353 5.954949 6.644861 42 H 3.754306 3.346032 1.088808 2.180683 2.840241 43 H 4.134139 2.792956 1.093694 2.153906 3.466352 16 17 18 19 20 16 C 0.000000 17 C 1.388757 0.000000 18 C 2.433833 1.397951 0.000000 19 C 2.755998 2.364551 1.372758 0.000000 20 C 2.401684 2.748553 2.402129 1.365955 0.000000 21 C 3.617821 4.781300 5.099777 4.345873 3.045468 22 C 4.640099 5.861615 6.300832 5.632233 4.380889 23 C 6.649358 7.918551 8.536311 7.999150 6.785249 24 C 6.752215 7.924581 8.324396 7.627624 6.437460 25 C 8.069243 9.170933 9.461224 8.697356 7.561327 26 C 9.197552 10.340316 10.722918 10.019314 8.872366 27 C 10.433739 11.525595 11.824557 11.073044 9.967278 28 C 10.681747 11.679298 11.815213 10.974114 9.937335 29 C 9.731197 10.661508 10.685862 9.783753 8.788587 30 C 8.396671 9.372847 9.459314 8.580908 7.531569 31 C 12.043879 13.001978 13.081411 12.217243 11.222422 32 H 4.603892 4.634734 4.806493 4.837589 4.770905 33 H 4.051083 5.121993 6.045811 5.989963 5.111084 34 H 1.083195 2.134260 3.402061 3.837646 3.396497 35 H 3.405070 2.149643 1.088049 2.172847 3.401759 36 H 3.990049 4.938207 4.954287 3.980917 2.732350 37 H 7.520782 8.801916 9.496661 9.020933 7.817765 38 H 9.225964 10.429992 10.944634 10.328181 9.150488 39 H 11.317590 12.435586 12.794038 12.080195 10.963186 40 H 10.148598 10.985427 10.875327 9.914011 9.001414 41 H 7.718590 8.622460 8.598330 7.658131 6.649059 42 H 4.034309 4.977896 5.065545 4.147113 2.927169 43 H 4.368015 5.587543 6.074890 5.424527 4.159568 21 22 23 24 25 21 C 0.000000 22 C 1.382201 0.000000 23 C 3.804654 2.439110 0.000000 24 C 3.536901 2.229088 1.397941 0.000000 25 C 4.809214 3.603257 2.541903 1.465787 0.000000 26 C 6.029586 4.731982 3.006216 2.504130 1.402558 27 C 7.228035 5.988354 4.390159 3.773083 2.423680 28 C 7.427963 6.337137 5.210484 4.267608 2.801980 29 C 6.479246 5.548258 4.961048 3.755203 2.422978 30 C 5.113521 4.164772 3.789012 2.478369 1.403031 31 C 8.803864 7.746681 6.609978 5.692800 4.227183 32 H 6.521941 7.734801 9.788626 9.934181 11.267254 33 H 4.671583 5.287973 6.609764 7.222247 8.663782 34 H 3.915711 4.711915 6.430391 6.753901 8.132217 35 H 6.147622 7.325950 9.536187 9.294709 10.385581 36 H 1.084805 2.085074 4.469820 3.876764 4.929194 37 H 4.852026 3.502918 1.081503 2.232321 2.927058 38 H 6.207047 4.842919 2.692666 2.737462 2.164615 39 H 8.164483 6.879254 5.045061 4.650599 3.408282 40 H 6.962801 6.191603 5.909403 4.625533 3.407890 41 H 4.479408 3.770559 4.063406 2.666196 2.146695 42 H 2.690671 3.819532 5.972931 5.801765 6.990102 43 H 2.792403 3.426028 5.070467 5.289375 6.606019 26 27 28 29 30 26 C 0.000000 27 C 1.384513 0.000000 28 C 2.412655 1.403311 0.000000 29 C 2.788849 2.427558 1.403561 0.000000 30 C 2.416050 2.790237 2.413424 1.384203 0.000000 31 C 3.714907 2.450000 1.425204 2.452674 3.716952 32 H 12.407871 13.653928 13.874692 12.868832 11.543072 33 H 9.511139 10.863346 11.434471 10.745568 9.377583 34 H 9.147874 10.437058 10.822675 9.983842 8.630253 35 H 11.651346 12.717897 12.659297 11.507308 10.323508 36 H 6.259644 7.332024 7.325362 6.228006 4.928561 37 H 2.865653 4.197118 5.253313 5.291475 4.307266 38 H 1.085690 2.131693 3.390387 3.874477 3.406047 39 H 2.148602 1.084662 2.156969 3.408965 3.874873 40 H 3.873652 3.408783 2.156859 1.084831 2.148221 41 H 3.394031 3.874702 3.401360 2.148550 1.084576 42 H 8.177981 9.330359 9.463353 8.460429 7.175298 43 H 7.593364 8.850851 9.240865 8.452212 7.127639 31 32 33 34 35 31 C 0.000000 32 H 15.228032 0.000000 33 H 12.849003 4.161138 0.000000 34 H 12.210813 4.895148 3.572646 0.000000 35 H 13.891084 5.341959 6.992093 4.277529 0.000000 36 H 8.639105 6.706076 5.468963 4.527177 5.946915 37 H 6.579676 10.633811 7.215560 7.196787 10.488956 38 H 4.579691 12.406890 9.227831 9.050399 11.898423 39 H 2.669430 14.541031 11.577810 11.254000 13.692727 40 H 2.672973 13.212296 11.382332 10.500643 11.641660 41 H 4.598214 10.792554 8.952482 8.064936 9.442055 42 H 10.783770 4.597195 3.840384 4.488007 6.089112 43 H 10.614143 5.164542 2.777517 4.390751 7.145257 36 37 38 39 40 36 H 0.000000 37 H 5.548538 0.000000 38 H 6.610515 2.182991 0.000000 39 H 8.334728 4.639411 2.457740 0.000000 40 H 6.553442 6.319291 4.959248 4.302162 0.000000 41 H 4.114595 4.792999 4.297506 4.959358 2.484447 42 H 2.734098 6.933472 8.333231 10.254798 8.817697 43 H 3.407965 5.878874 7.527796 9.661080 9.007332 41 42 43 41 H 0.000000 42 H 6.456617 0.000000 43 H 6.640142 1.783661 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3460432 0.0570036 0.0542715 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2810.0497112876 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-28350.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= 36813027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2297 2120. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1129. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1102 489. Error on total polarization charges = 0.00474 SCF Done: E(RM06L) = -1754.60264451 A.U. after 3 cycles NFock= 3 Conv=0.16D-08 -V/T= 2.0064 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 519 NBasis= 519 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 519 NOA= 108 NOB= 108 NVA= 411 NVB= 411 **** Warning!!: The largest alpha MO coefficient is 0.10893239D+02 **** Warning!!: The smallest alpha delta epsilon is 0.10505505D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 44 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3507 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 1.8819, EpsInf= 1.8904) 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=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 1.8819, EpsInf= 1.8904) 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.44D-14 1.00D-09 XBig12= 4.74D+03 6.04D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.44D-14 1.00D-09 XBig12= 4.16D+03 9.58D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 2.79D+01 4.29D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 2.10D-01 3.03D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 4.62D-04 1.38D-03. 114 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 5.43D-07 5.84D-05. 28 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 3.44D-10 1.01D-06. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 3.24D-13 5.18D-08. 2 vectors produced by pass 8 Test12= 4.44D-14 1.00D-09 XBig12= 4.18D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 3.98D-13 Solved reduced A of dimension 792 with 132 vectors. Isotropic polarizability for W= 0.000000 486.82 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 -- -88.60977 -24.53265 -24.53204 -19.03500 -14.28399 Alpha occ. eigenvalues -- -14.22127 -14.21652 -14.19986 -14.18522 -10.17960 Alpha occ. eigenvalues -- -10.16245 -10.15704 -10.15138 -10.14299 -10.13501 Alpha occ. eigenvalues -- -10.13230 -10.12964 -10.12560 -10.11695 -10.11356 Alpha occ. eigenvalues -- -10.11346 -10.10804 -10.10474 -10.10457 -10.10303 Alpha occ. eigenvalues -- -10.10184 -10.09504 -10.08392 -10.08046 -10.06888 Alpha occ. eigenvalues -- -7.96289 -5.87430 -5.87020 -5.86650 -1.20615 Alpha occ. eigenvalues -- -1.20084 -1.05423 -1.04253 -0.96178 -0.87906 Alpha occ. eigenvalues -- -0.87709 -0.85453 -0.84288 -0.81702 -0.80212 Alpha occ. eigenvalues -- -0.80088 -0.77751 -0.74768 -0.74465 -0.72100 Alpha occ. eigenvalues -- -0.71451 -0.68780 -0.64250 -0.63097 -0.60626 Alpha occ. eigenvalues -- -0.59804 -0.58557 -0.58095 -0.57033 -0.56005 Alpha occ. eigenvalues -- -0.54849 -0.53842 -0.51913 -0.51283 -0.50400 Alpha occ. eigenvalues -- -0.49511 -0.48321 -0.47227 -0.46683 -0.46236 Alpha occ. eigenvalues -- -0.44988 -0.43650 -0.43121 -0.42871 -0.42346 Alpha occ. eigenvalues -- -0.42077 -0.41486 -0.41100 -0.40459 -0.40144 Alpha occ. eigenvalues -- -0.39566 -0.39362 -0.39052 -0.38590 -0.38311 Alpha occ. eigenvalues -- -0.37322 -0.35948 -0.35731 -0.34485 -0.34118 Alpha occ. eigenvalues -- -0.33833 -0.33145 -0.33064 -0.32266 -0.31144 Alpha occ. eigenvalues -- -0.30425 -0.30108 -0.29693 -0.28931 -0.27740 Alpha occ. eigenvalues -- -0.27081 -0.26528 -0.24887 -0.24770 -0.24360 Alpha occ. eigenvalues -- -0.24140 -0.21789 -0.18282 Alpha virt. eigenvalues -- -0.17232 -0.10196 -0.05844 -0.04631 -0.03313 Alpha virt. eigenvalues -- -0.02519 -0.02143 -0.01882 -0.00072 0.00226 Alpha virt. eigenvalues -- 0.02200 0.03911 0.06015 0.06706 0.07818 Alpha virt. eigenvalues -- 0.08087 0.09489 0.09726 0.10574 0.11468 Alpha virt. eigenvalues -- 0.12411 0.12602 0.12744 0.13004 0.13746 Alpha virt. eigenvalues -- 0.14510 0.14869 0.15379 0.16066 0.16400 Alpha virt. eigenvalues -- 0.17242 0.17687 0.18658 0.19359 0.19781 Alpha virt. eigenvalues -- 0.21065 0.21286 0.22811 0.23165 0.23692 Alpha virt. eigenvalues -- 0.24712 0.26660 0.27127 0.27660 0.28631 Alpha virt. eigenvalues -- 0.30436 0.30648 0.31843 0.33134 0.33693 Alpha virt. eigenvalues -- 0.34457 0.35526 0.36507 0.37707 0.38486 Alpha virt. eigenvalues -- 0.38693 0.40140 0.42192 0.43425 0.44714 Alpha virt. eigenvalues -- 0.45617 0.46848 0.47606 0.47961 0.48417 Alpha virt. eigenvalues -- 0.48904 0.49883 0.50511 0.51339 0.51743 Alpha virt. eigenvalues -- 0.52097 0.52685 0.52742 0.53233 0.54136 Alpha virt. eigenvalues -- 0.54276 0.54625 0.55238 0.55808 0.55974 Alpha virt. eigenvalues -- 0.56729 0.57344 0.57652 0.58323 0.58471 Alpha virt. eigenvalues -- 0.59130 0.59669 0.60025 0.60406 0.60725 Alpha virt. eigenvalues -- 0.61904 0.62441 0.62792 0.64024 0.64478 Alpha virt. eigenvalues -- 0.64753 0.64798 0.65062 0.65375 0.65893 Alpha virt. eigenvalues -- 0.68655 0.69128 0.69321 0.69708 0.70495 Alpha virt. eigenvalues -- 0.70824 0.70959 0.71848 0.72918 0.73820 Alpha virt. eigenvalues -- 0.74298 0.74762 0.75207 0.75619 0.76026 Alpha virt. eigenvalues -- 0.76453 0.76779 0.77295 0.77886 0.78861 Alpha virt. eigenvalues -- 0.79452 0.80140 0.80827 0.81564 0.82221 Alpha virt. eigenvalues -- 0.82607 0.82958 0.83446 0.83692 0.84383 Alpha virt. eigenvalues -- 0.84632 0.85402 0.86171 0.86364 0.86805 Alpha virt. eigenvalues -- 0.87052 0.88298 0.88735 0.89248 0.90672 Alpha virt. eigenvalues -- 0.91047 0.91482 0.92241 0.93412 0.94673 Alpha virt. eigenvalues -- 0.96414 0.96815 0.97888 0.98772 0.99888 Alpha virt. eigenvalues -- 1.00587 1.01683 1.02986 1.03944 1.05411 Alpha virt. eigenvalues -- 1.06439 1.08327 1.09376 1.09898 1.11742 Alpha virt. eigenvalues -- 1.12579 1.13905 1.14709 1.15737 1.16651 Alpha virt. eigenvalues -- 1.18007 1.18902 1.19554 1.20214 1.21025 Alpha virt. eigenvalues -- 1.21304 1.22531 1.22934 1.23749 1.25305 Alpha virt. eigenvalues -- 1.26491 1.26938 1.27530 1.27944 1.29589 Alpha virt. eigenvalues -- 1.29929 1.31494 1.32000 1.32721 1.32789 Alpha virt. eigenvalues -- 1.33204 1.33250 1.35017 1.35433 1.35850 Alpha virt. eigenvalues -- 1.36215 1.37300 1.38988 1.39555 1.39699 Alpha virt. eigenvalues -- 1.40783 1.42809 1.43749 1.44367 1.45009 Alpha virt. eigenvalues -- 1.46417 1.47037 1.47442 1.48726 1.49336 Alpha virt. eigenvalues -- 1.50126 1.51670 1.52873 1.53745 1.55316 Alpha virt. eigenvalues -- 1.56234 1.57949 1.60425 1.61019 1.62947 Alpha virt. eigenvalues -- 1.65628 1.66676 1.67789 1.67873 1.70691 Alpha virt. eigenvalues -- 1.71101 1.72016 1.73754 1.74239 1.74549 Alpha virt. eigenvalues -- 1.74974 1.76601 1.77151 1.77896 1.78777 Alpha virt. eigenvalues -- 1.79178 1.80605 1.81252 1.82010 1.82800 Alpha virt. eigenvalues -- 1.83457 1.84972 1.85202 1.85688 1.86457 Alpha virt. eigenvalues -- 1.87218 1.87546 1.88896 1.90020 1.90245 Alpha virt. eigenvalues -- 1.90778 1.90897 1.91928 1.92966 1.93380 Alpha virt. eigenvalues -- 1.94612 1.95828 1.95990 1.96299 1.96867 Alpha virt. eigenvalues -- 1.99046 1.99208 2.00403 2.00727 2.01293 Alpha virt. eigenvalues -- 2.02457 2.04094 2.04392 2.04658 2.06162 Alpha virt. eigenvalues -- 2.06965 2.06980 2.08519 2.09652 2.10236 Alpha virt. eigenvalues -- 2.11442 2.13130 2.13868 2.15161 2.15953 Alpha virt. eigenvalues -- 2.17623 2.19371 2.21707 2.22534 2.23187 Alpha virt. eigenvalues -- 2.24016 2.25147 2.25365 2.27199 2.28011 Alpha virt. eigenvalues -- 2.28426 2.29783 2.30615 2.31044 2.31781 Alpha virt. eigenvalues -- 2.32166 2.32871 2.35077 2.36456 2.37176 Alpha virt. eigenvalues -- 2.38062 2.38626 2.39814 2.39889 2.40182 Alpha virt. eigenvalues -- 2.41036 2.44011 2.44806 2.45523 2.46239 Alpha virt. eigenvalues -- 2.47282 2.48085 2.48537 2.48914 2.50871 Alpha virt. eigenvalues -- 2.51805 2.53293 2.53661 2.54122 2.54875 Alpha virt. eigenvalues -- 2.56109 2.57113 2.57531 2.60582 2.61463 Alpha virt. eigenvalues -- 2.61530 2.62837 2.63098 2.64332 2.64790 Alpha virt. eigenvalues -- 2.65133 2.65520 2.65895 2.67599 2.67916 Alpha virt. eigenvalues -- 2.69127 2.69270 2.71415 2.72405 2.73130 Alpha virt. eigenvalues -- 2.73903 2.76952 2.78637 2.80265 2.81091 Alpha virt. eigenvalues -- 2.82902 2.83655 2.85100 2.85560 2.86528 Alpha virt. eigenvalues -- 2.87713 2.90875 2.92364 2.93475 2.96343 Alpha virt. eigenvalues -- 2.97856 2.99388 3.01175 3.02545 3.07193 Alpha virt. eigenvalues -- 3.10087 3.10494 3.10902 3.12324 3.16909 Alpha virt. eigenvalues -- 3.18686 3.20887 3.22150 3.23798 3.26416 Alpha virt. eigenvalues -- 3.29998 3.30197 3.35124 3.37841 3.39740 Alpha virt. eigenvalues -- 3.44591 3.44837 3.45666 3.47337 3.48452 Alpha virt. eigenvalues -- 3.49467 3.53500 3.54650 3.57248 3.70572 Alpha virt. eigenvalues -- 3.85135 3.89831 4.00783 4.11560 4.13057 Alpha virt. eigenvalues -- 4.13578 4.16996 4.18349 4.19902 4.21758 Alpha virt. eigenvalues -- 4.22913 4.25632 4.26419 4.29610 4.32575 Alpha virt. eigenvalues -- 4.36320 4.39833 4.41828 4.46346 4.49478 Alpha virt. eigenvalues -- 4.50090 4.50807 4.55293 4.60961 4.70862 Alpha virt. eigenvalues -- 4.73467 4.78494 4.87202 4.99042 5.27781 Alpha virt. eigenvalues -- 5.58315 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.349034 -0.000000 -0.000004 0.018518 -0.003418 0.000000 2 F -0.000000 9.143102 0.000000 0.000000 0.000001 0.000000 3 F -0.000004 0.000000 9.170837 0.000010 0.000002 -0.000000 4 O 0.018518 0.000000 0.000010 8.254799 0.284215 -0.000063 5 H -0.003418 0.000001 0.000002 0.284215 0.385948 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000063 0.000004 6.769281 7 N -0.000000 0.000000 -0.000067 0.000114 -0.000001 -0.065834 8 N -0.000038 -0.000000 -0.000417 -0.000400 -0.000217 -0.083011 9 N -0.069029 -0.000000 -0.000005 0.000214 -0.000005 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000004 0.000012 0.000001 0.000002 0.440735 12 C 0.000008 -0.000000 -0.000010 0.002820 -0.000255 0.503454 13 C -0.000313 0.000000 -0.001287 -0.068494 0.008366 0.005606 14 C -0.001287 -0.000022 -0.002344 0.182053 -0.018446 -0.000040 15 C 0.000645 0.003815 -0.055451 -0.036400 -0.004813 -0.000066 16 C 0.000007 -0.035551 0.002290 -0.002314 0.002025 -0.000356 17 C -0.000004 0.249834 0.000050 0.000934 0.000006 -0.000040 18 C 0.000000 -0.038712 0.002141 -0.000005 -0.000026 -0.000001 19 C -0.000001 0.003880 -0.036648 -0.000097 0.000023 0.000004 20 C -0.000044 0.000070 0.230702 0.002128 0.000268 0.000022 21 C -0.073755 0.000000 -0.001114 -0.050894 -0.004383 -0.000001 22 C 0.241553 0.000000 0.000782 -0.007156 0.001344 0.000000 23 C 0.289293 0.000000 0.000000 0.000567 -0.000127 0.000000 24 C -0.077400 0.000000 -0.000000 0.000022 -0.000000 -0.000000 25 C 0.001478 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000143 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000002 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000014 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000121 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.040552 33 H 0.000030 0.000000 0.000000 0.002876 -0.000107 -0.028173 34 H -0.000010 -0.001013 -0.000017 0.008832 -0.001426 0.000059 35 H -0.000000 -0.000221 -0.000011 -0.000000 0.000000 0.000000 36 H 0.004177 -0.000000 0.014548 0.002625 0.000013 -0.000000 37 H -0.029484 0.000000 -0.000000 -0.000000 0.000000 0.000000 38 H 0.000011 0.000000 0.000000 -0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 41 H 0.000068 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000007 -0.000000 0.009457 0.002703 -0.000193 -0.000170 43 H 0.000705 -0.000000 0.000134 -0.001716 -0.000214 0.000077 7 8 9 10 11 12 1 S -0.000000 -0.000038 -0.069029 -0.000000 -0.000000 0.000008 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000004 -0.000000 3 F -0.000067 -0.000417 -0.000005 0.000000 0.000012 -0.000010 4 O 0.000114 -0.000400 0.000214 0.000000 0.000001 0.002820 5 H -0.000001 -0.000217 -0.000005 0.000000 0.000002 -0.000255 6 N -0.065834 -0.083011 -0.000000 0.000000 0.440735 0.503454 7 N 6.829579 0.260174 -0.000000 0.000000 0.454157 -0.102452 8 N 0.260174 6.782649 0.000000 0.000000 -0.116434 0.360059 9 N -0.000000 0.000000 6.967385 -0.000000 0.000000 0.000000 10 N 0.000000 0.000000 -0.000000 6.719430 0.000000 0.000000 11 C 0.454157 -0.116434 0.000000 0.000000 4.732630 -0.128681 12 C -0.102452 0.360059 0.000000 0.000000 -0.128681 4.741322 13 C -0.048028 0.226840 -0.000014 -0.000000 0.009449 -0.038904 14 C -0.002161 -0.044597 0.002279 -0.000000 -0.000040 -0.002117 15 C 0.000271 -0.011216 -0.000063 -0.000000 0.000245 0.000121 16 C -0.001177 0.003940 0.000000 0.000000 0.000070 0.001937 17 C 0.000227 -0.000206 -0.000000 0.000000 0.000419 -0.000034 18 C -0.000153 0.000065 0.000000 0.000000 0.000049 0.000001 19 C 0.000111 -0.000326 -0.000000 0.000000 0.000013 -0.000029 20 C 0.002732 -0.001472 -0.000010 0.000000 -0.000056 0.000008 21 C -0.000120 0.004574 -0.051986 0.000000 -0.000004 0.000253 22 C -0.000001 0.000003 0.370303 0.000000 -0.000000 -0.000002 23 C -0.000000 -0.000000 -0.115727 -0.000000 0.000000 -0.000000 24 C -0.000000 -0.000000 0.454539 -0.000000 -0.000000 0.000000 25 C -0.000000 0.000000 -0.062187 0.000009 -0.000000 0.000000 26 C -0.000000 -0.000000 0.004487 -0.000090 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000121 0.000218 0.000000 0.000000 28 C -0.000000 -0.000000 0.000000 -0.087559 -0.000000 0.000000 29 C -0.000000 0.000000 0.000561 0.000308 0.000000 -0.000000 30 C -0.000000 0.000000 -0.008493 -0.000087 0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.860663 0.000000 0.000000 32 H -0.047704 0.005100 -0.000000 0.000000 0.405142 0.006309 33 H 0.002705 -0.043166 0.000000 0.000000 0.006207 0.391226 34 H -0.000054 0.000117 0.000000 0.000000 -0.000026 0.000616 35 H -0.000002 -0.000000 -0.000000 0.000000 0.000001 -0.000000 36 H -0.000006 -0.000003 0.000472 0.000000 -0.000000 -0.000005 37 H 0.000000 -0.000000 0.003665 0.000000 0.000000 -0.000000 38 H -0.000000 0.000000 -0.000015 -0.000000 0.000000 0.000000 39 H 0.000000 -0.000000 0.000001 0.000734 0.000000 -0.000000 40 H 0.000000 -0.000000 -0.000004 0.000695 -0.000000 0.000000 41 H -0.000000 0.000000 0.013446 -0.000000 0.000000 0.000000 42 H 0.003585 -0.029982 0.000002 0.000000 -0.000170 0.003503 43 H 0.002633 -0.036799 -0.000022 0.000000 -0.000260 -0.001272 13 14 15 16 17 18 1 S -0.000313 -0.001287 0.000645 0.000007 -0.000004 0.000000 2 F 0.000000 -0.000022 0.003815 -0.035551 0.249834 -0.038712 3 F -0.001287 -0.002344 -0.055451 0.002290 0.000050 0.002141 4 O -0.068494 0.182053 -0.036400 -0.002314 0.000934 -0.000005 5 H 0.008366 -0.018446 -0.004813 0.002025 0.000006 -0.000026 6 N 0.005606 -0.000040 -0.000066 -0.000356 -0.000040 -0.000001 7 N -0.048028 -0.002161 0.000271 -0.001177 0.000227 -0.000153 8 N 0.226840 -0.044597 -0.011216 0.003940 -0.000206 0.000065 9 N -0.000014 0.002279 -0.000063 0.000000 -0.000000 0.000000 10 N -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 11 C 0.009449 -0.000040 0.000245 0.000070 0.000419 0.000049 12 C -0.038904 -0.002117 0.000121 0.001937 -0.000034 0.000001 13 C 5.034927 0.335087 -0.077310 -0.007093 0.000026 -0.000061 14 C 0.335087 4.893738 0.258431 -0.041292 0.003091 -0.000230 15 C -0.077310 0.258431 5.236431 0.435907 -0.033984 -0.014975 16 C -0.007093 -0.041292 0.435907 5.194490 0.499754 -0.084016 17 C 0.000026 0.003091 -0.033984 0.499754 4.471424 0.496504 18 C -0.000061 -0.000230 -0.014975 -0.084016 0.496504 5.090556 19 C 0.000962 0.006730 -0.064830 -0.051579 -0.029707 0.472427 20 C 0.000339 -0.043686 0.491039 -0.043898 -0.020213 -0.058286 21 C -0.072512 0.377301 -0.064491 0.002393 0.000085 -0.000099 22 C -0.001461 -0.032627 0.001728 0.000070 -0.000000 -0.000001 23 C -0.000003 0.000034 0.000005 -0.000000 -0.000000 -0.000000 24 C 0.000004 -0.000141 0.000002 -0.000000 0.000000 -0.000000 25 C 0.000000 0.000002 -0.000000 -0.000000 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 28 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 29 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 30 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 32 H -0.000123 0.000001 -0.000007 -0.000000 0.000004 0.000010 33 H 0.002410 -0.000188 0.000083 0.000016 -0.000002 0.000000 34 H -0.000653 -0.007365 -0.041910 0.362936 -0.018848 0.005002 35 H 0.000001 0.000011 0.000649 0.003843 -0.041320 0.366923 36 H -0.000601 -0.025186 -0.007018 -0.000190 0.000003 -0.000012 37 H -0.000000 -0.000001 -0.000000 -0.000000 0.000000 -0.000000 38 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 39 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 40 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 41 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 42 H 0.383463 -0.031795 -0.005494 0.000089 0.000012 -0.000008 43 H 0.388450 -0.041104 0.005559 0.000030 -0.000001 -0.000000 19 20 21 22 23 24 1 S -0.000001 -0.000044 -0.073755 0.241553 0.289293 -0.077400 2 F 0.003880 0.000070 0.000000 0.000000 0.000000 0.000000 3 F -0.036648 0.230702 -0.001114 0.000782 0.000000 -0.000000 4 O -0.000097 0.002128 -0.050894 -0.007156 0.000567 0.000022 5 H 0.000023 0.000268 -0.004383 0.001344 -0.000127 -0.000000 6 N 0.000004 0.000022 -0.000001 0.000000 0.000000 -0.000000 7 N 0.000111 0.002732 -0.000120 -0.000001 -0.000000 -0.000000 8 N -0.000326 -0.001472 0.004574 0.000003 -0.000000 -0.000000 9 N -0.000000 -0.000010 -0.051986 0.370303 -0.115727 0.454539 10 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000013 -0.000056 -0.000004 -0.000000 0.000000 -0.000000 12 C -0.000029 0.000008 0.000253 -0.000002 -0.000000 0.000000 13 C 0.000962 0.000339 -0.072512 -0.001461 -0.000003 0.000004 14 C 0.006730 -0.043686 0.377301 -0.032627 0.000034 -0.000141 15 C -0.064830 0.491039 -0.064491 0.001728 0.000005 0.000002 16 C -0.051579 -0.043898 0.002393 0.000070 -0.000000 -0.000000 17 C -0.029707 -0.020213 0.000085 -0.000000 -0.000000 0.000000 18 C 0.472427 -0.058286 -0.000099 -0.000001 -0.000000 -0.000000 19 C 5.305004 0.549625 0.000982 -0.000003 0.000000 0.000000 20 C 0.549625 4.517496 -0.003060 0.000162 -0.000000 0.000000 21 C 0.000982 -0.003060 5.237367 0.474672 0.004474 0.003855 22 C -0.000003 0.000162 0.474672 5.014477 -0.051627 -0.070809 23 C 0.000000 -0.000000 0.004474 -0.051627 5.525401 0.443829 24 C 0.000000 0.000000 0.003855 -0.070809 0.443829 4.651354 25 C 0.000000 0.000000 -0.000200 0.010050 -0.066002 0.376432 26 C -0.000000 0.000000 0.000004 -0.000068 -0.016308 -0.043088 27 C -0.000000 -0.000000 -0.000000 0.000003 0.000131 0.005918 28 C 0.000000 0.000000 -0.000000 0.000000 -0.000002 0.000215 29 C 0.000000 -0.000000 -0.000000 -0.000011 -0.000215 0.006215 30 C -0.000000 -0.000000 -0.000013 0.000009 0.010357 -0.044188 31 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000007 32 H 0.000002 0.000001 -0.000000 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000004 0.000027 -0.000000 0.000000 0.000000 34 H 0.000183 0.002614 0.000404 -0.000013 -0.000000 -0.000000 35 H -0.027106 0.001795 0.000001 -0.000000 0.000000 0.000000 36 H 0.000150 -0.000242 0.359699 -0.030127 0.000055 0.000316 37 H 0.000000 0.000000 -0.000079 0.002948 0.362105 -0.008693 38 H -0.000000 0.000000 0.000000 -0.000002 0.003742 -0.008718 39 H -0.000000 -0.000000 0.000000 -0.000000 0.000003 -0.000146 40 H -0.000000 -0.000000 -0.000000 -0.000000 0.000002 -0.000132 41 H -0.000000 -0.000000 -0.000020 -0.000276 0.000502 -0.008958 42 H 0.000074 0.000324 -0.001220 0.000258 0.000000 0.000000 43 H -0.000001 0.000026 -0.002473 0.001116 -0.000004 -0.000002 25 26 27 28 29 30 1 S 0.001478 0.000143 0.000002 -0.000001 0.000014 0.000121 2 F 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 5 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 6 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 7 N -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 8 N 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 9 N -0.062187 0.004487 -0.000121 0.000000 0.000561 -0.008493 10 N 0.000009 -0.000090 0.000218 -0.087559 0.000308 -0.000087 11 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 12 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 13 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 C 0.000002 -0.000000 0.000000 0.000000 0.000000 -0.000000 15 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 16 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 17 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 18 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 19 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 21 C -0.000200 0.000004 -0.000000 -0.000000 -0.000000 -0.000013 22 C 0.010050 -0.000068 0.000003 0.000000 -0.000011 0.000009 23 C -0.066002 -0.016308 0.000131 -0.000002 -0.000215 0.010357 24 C 0.376432 -0.043088 0.005918 0.000215 0.006215 -0.044188 25 C 4.790757 0.538798 -0.033521 -0.017324 -0.037918 0.506219 26 C 0.538798 4.955765 0.512559 -0.044913 -0.043895 -0.062336 27 C -0.033521 0.512559 4.883423 0.532787 -0.033791 -0.043683 28 C -0.017324 -0.044913 0.532787 4.860455 0.527733 -0.043310 29 C -0.037918 -0.043895 -0.033791 0.527733 4.908734 0.493402 30 C 0.506219 -0.062336 -0.043683 -0.043310 0.493402 4.977795 31 C 0.000654 0.004795 -0.040059 0.267292 -0.040131 0.004299 32 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000010 0.000000 -0.000000 0.000000 0.000000 -0.000004 37 H -0.003535 0.001588 0.000080 -0.000000 0.000001 -0.000186 38 H -0.036055 0.369572 -0.027872 0.002467 0.000549 0.003973 39 H 0.001481 -0.026221 0.375364 -0.034644 0.003321 0.000506 40 H 0.001518 0.000467 0.003395 -0.035615 0.375970 -0.025535 41 H -0.034529 0.003612 0.000491 0.002393 -0.030728 0.375328 42 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 0.000030 -0.000010 -0.000000 0.004177 2 F 0.000000 -0.000000 0.000000 -0.001013 -0.000221 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000017 -0.000011 0.014548 4 O 0.000000 0.000000 0.002876 0.008832 -0.000000 0.002625 5 H 0.000000 0.000000 -0.000107 -0.001426 0.000000 0.000013 6 N 0.000000 -0.040552 -0.028173 0.000059 0.000000 -0.000000 7 N 0.000000 -0.047704 0.002705 -0.000054 -0.000002 -0.000006 8 N 0.000000 0.005100 -0.043166 0.000117 -0.000000 -0.000003 9 N -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000472 10 N 0.860663 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.405142 0.006207 -0.000026 0.000001 -0.000000 12 C 0.000000 0.006309 0.391226 0.000616 -0.000000 -0.000005 13 C 0.000000 -0.000123 0.002410 -0.000653 0.000001 -0.000601 14 C 0.000000 0.000001 -0.000188 -0.007365 0.000011 -0.025186 15 C -0.000000 -0.000007 0.000083 -0.041910 0.000649 -0.007018 16 C 0.000000 -0.000000 0.000016 0.362936 0.003843 -0.000190 17 C 0.000000 0.000004 -0.000002 -0.018848 -0.041320 0.000003 18 C 0.000000 0.000010 0.000000 0.005002 0.366923 -0.000012 19 C -0.000000 0.000002 0.000000 0.000183 -0.027106 0.000150 20 C 0.000000 0.000001 -0.000004 0.002614 0.001795 -0.000242 21 C -0.000000 -0.000000 0.000027 0.000404 0.000001 0.359699 22 C -0.000000 -0.000000 -0.000000 -0.000013 -0.000000 -0.030127 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000055 24 C -0.000007 0.000000 0.000000 -0.000000 0.000000 0.000316 25 C 0.000654 -0.000000 -0.000000 -0.000000 0.000000 -0.000010 26 C 0.004795 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.040059 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.267292 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.040131 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004299 -0.000000 0.000000 0.000000 -0.000000 -0.000004 31 C 4.682002 0.000000 -0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.505322 -0.000098 0.000000 0.000000 0.000000 33 H -0.000000 -0.000098 0.481229 0.000042 0.000000 -0.000001 34 H -0.000000 0.000000 0.000042 0.538031 -0.000139 -0.000024 35 H 0.000000 0.000000 0.000000 -0.000139 0.523729 0.000000 36 H 0.000000 0.000000 -0.000001 -0.000024 0.000000 0.477442 37 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000001 38 H -0.000181 -0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.003462 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.003690 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000147 -0.000000 -0.000000 0.000000 -0.000000 0.000061 42 H 0.000000 -0.000021 -0.000108 -0.000004 -0.000000 0.000021 43 H 0.000000 0.000006 0.000572 -0.000010 -0.000000 0.000115 37 38 39 40 41 42 1 S -0.029484 0.000011 -0.000000 -0.000000 0.000068 -0.000007 2 F 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 -0.000000 0.000000 0.000000 0.009457 4 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.002703 5 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000193 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000170 7 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.003585 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.029982 9 N 0.003665 -0.000015 0.000001 -0.000004 0.013446 0.000002 10 N 0.000000 -0.000000 0.000734 0.000695 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000170 12 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.003503 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.383463 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.031795 15 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.005494 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000089 17 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000012 18 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000008 19 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000074 20 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000324 21 C -0.000079 0.000000 0.000000 -0.000000 -0.000020 -0.001220 22 C 0.002948 -0.000002 -0.000000 -0.000000 -0.000276 0.000258 23 C 0.362105 0.003742 0.000003 0.000002 0.000502 0.000000 24 C -0.008693 -0.008718 -0.000146 -0.000132 -0.008958 0.000000 25 C -0.003535 -0.036055 0.001481 0.001518 -0.034529 0.000000 26 C 0.001588 0.369572 -0.026221 0.000467 0.003612 0.000000 27 C 0.000080 -0.027872 0.375364 0.003395 0.000491 -0.000000 28 C -0.000000 0.002467 -0.034644 -0.035615 0.002393 0.000000 29 C 0.000001 0.000549 0.003321 0.375970 -0.030728 0.000000 30 C -0.000186 0.003973 0.000506 -0.025535 0.375328 0.000000 31 C 0.000000 -0.000181 -0.003462 -0.003690 -0.000147 0.000000 32 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000021 33 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000108 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000004 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000061 0.000021 37 H 0.464179 0.000726 0.000000 0.000000 -0.000006 0.000000 38 H 0.000726 0.552326 -0.003917 0.000017 -0.000147 0.000000 39 H 0.000000 -0.003917 0.506370 -0.000140 0.000016 0.000000 40 H 0.000000 0.000017 -0.000140 0.503961 -0.003424 0.000000 41 H -0.000006 -0.000147 0.000016 -0.003424 0.503366 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.491644 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.019240 43 1 S 0.000705 2 F -0.000000 3 F 0.000134 4 O -0.001716 5 H -0.000214 6 N 0.000077 7 N 0.002633 8 N -0.036799 9 N -0.000022 10 N 0.000000 11 C -0.000260 12 C -0.001272 13 C 0.388450 14 C -0.041104 15 C 0.005559 16 C 0.000030 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000026 21 C -0.002473 22 C 0.001116 23 C -0.000004 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C 0.000000 32 H 0.000006 33 H 0.000572 34 H -0.000010 35 H -0.000000 36 H 0.000115 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.019240 43 H 0.530184 Mulliken charges: 1 1 S 0.348988 2 F -0.325179 3 F -0.333589 4 O -0.595893 5 H 0.351412 6 N -0.500935 7 N -0.288525 8 N -0.275237 9 N -0.509677 10 N -0.494320 11 C 0.196545 12 C 0.262127 13 C -0.079071 14 C 0.235911 15 C -0.016904 16 C -0.242330 17 C 0.421986 18 C -0.237091 19 C -0.129843 20 C 0.371621 21 C -0.139667 22 C 0.074706 23 C -0.390487 24 C 0.319580 25 C 0.063883 26 C -0.154874 27 C -0.135323 28 C 0.070025 29 C -0.130116 30 C -0.144174 31 C 0.267972 32 H 0.166607 33 H 0.184423 34 H 0.152676 35 H 0.171845 36 H 0.203730 37 H 0.206692 38 H 0.143523 39 H 0.180733 40 H 0.182516 41 H 0.178951 42 H 0.193278 43 H 0.173511 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.348988 2 F -0.325179 3 F -0.333589 4 O -0.244481 6 N -0.500935 7 N -0.288525 8 N -0.275237 9 N -0.509677 10 N -0.494320 11 C 0.363152 12 C 0.446549 13 C 0.287718 14 C 0.235911 15 C -0.016904 16 C -0.089654 17 C 0.421986 18 C -0.065246 19 C -0.129843 20 C 0.371621 21 C 0.064063 22 C 0.074706 23 C -0.183795 24 C 0.319580 25 C 0.063883 26 C -0.011352 27 C 0.045411 28 C 0.070025 29 C 0.052400 30 C 0.034777 31 C 0.267972 APT charges: 1 1 S 0.187194 2 F -0.715897 3 F -0.332504 4 O -0.465231 5 H 0.197967 6 N -0.534067 7 N -0.263566 8 N -0.367877 9 N -0.262981 10 N -0.507666 11 C 0.272154 12 C 0.383033 13 C 0.490910 14 C 0.130222 15 C 0.290495 16 C -0.238748 17 C 0.715572 18 C 0.376348 19 C -0.509022 20 C 0.121655 21 C 0.213329 22 C 0.214058 23 C -0.484935 24 C 0.154104 25 C 0.195186 26 C -0.143564 27 C 0.076179 28 C -0.088316 29 C 0.026453 30 C -0.175787 31 C 0.401908 32 H 0.052186 33 H 0.088305 34 H 0.094938 35 H -0.001692 36 H 0.056156 37 H 0.117546 38 H 0.056239 39 H 0.033870 40 H 0.038412 41 H 0.092408 42 H 0.039335 43 H -0.024309 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.187194 2 F -0.715897 3 F -0.332504 4 O -0.267265 6 N -0.534067 7 N -0.263566 8 N -0.367877 9 N -0.262981 10 N -0.507666 11 C 0.324340 12 C 0.471338 13 C 0.505936 14 C 0.130222 15 C 0.290495 16 C -0.143810 17 C 0.715572 18 C 0.374657 19 C -0.509022 20 C 0.121655 21 C 0.269484 22 C 0.214058 23 C -0.367389 24 C 0.154104 25 C 0.195186 26 C -0.087326 27 C 0.110049 28 C -0.088316 29 C 0.064866 30 C -0.083379 31 C 0.401908 Electronic spatial extent (au): = 102072.9227 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2645 Y= -5.9818 Z= 2.5089 Tot= 6.4920 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.6879 YY= -262.6444 ZZ= -220.0467 XY= -9.4839 XZ= 26.2527 YZ= -44.6310 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 39.1051 YY= -40.8514 ZZ= 1.7463 XY= -9.4839 XZ= 26.2527 YZ= -44.6310 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1148.9961 YYY= -4995.2728 ZZZ= -5459.4456 XYY= -508.7716 XXY= -1393.5062 XXZ= -1175.1804 XZZ= -59.2806 YZZ= -2418.2117 YYZ= -1957.8327 XYZ= 125.4833 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7376.0089 YYYY= -73401.0196 ZZZZ= -112973.1582 XXXY= -8391.0367 XXXZ= -5644.3007 YYYX= -9852.7258 YYYZ= -36113.8116 ZZZX= -2373.8070 ZZZY= -52051.8048 XXYY= -12250.6349 XXZZ= -12650.0720 YYZZ= -35433.6612 XXYZ= -9111.9585 YYXZ= -1403.6680 ZZXY= -863.2601 N-N= 2.810049711288D+03 E-N=-9.728103964954D+03 KE= 1.743378273330D+03 Exact polarizability: 181.784 -36.820 370.925 -28.427-140.346 907.745 Approx polarizability: 429.866-711.8313731.748 992.546********8302.310 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.6732 -0.0022 -0.0018 -0.0013 2.4449 2.9628 Low frequencies --- 16.4185 19.7492 29.7426 Diagonal vibrational polarizability: 149.0366030 98.2569757 133.2361185 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 -- 16.3323 19.6958 29.7098 Red. masses -- 8.0640 4.4461 7.5208 Frc consts -- 0.0013 0.0010 0.0039 IR Inten -- 0.7349 0.1578 1.4439 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 0.01 -0.02 -0.05 -0.01 -0.01 0.16 0.08 0.01 2 9 0.17 -0.02 -0.19 0.05 -0.07 -0.03 0.01 0.04 -0.06 3 9 -0.13 0.02 0.01 -0.07 0.00 0.00 -0.07 0.07 -0.03 4 8 -0.10 0.02 -0.01 0.03 -0.00 0.00 -0.07 0.07 0.00 5 1 -0.10 0.01 -0.05 0.03 -0.02 -0.02 -0.07 0.07 0.03 6 7 0.10 -0.02 0.13 0.05 0.06 0.01 0.03 -0.23 0.12 7 7 0.03 -0.01 0.09 0.00 0.05 0.02 -0.05 -0.14 -0.07 8 7 -0.02 0.01 0.09 0.01 0.05 0.02 -0.04 -0.06 0.02 9 7 -0.12 0.01 -0.01 -0.02 -0.01 -0.00 0.01 0.05 0.01 10 7 0.23 -0.03 0.08 0.11 0.02 0.02 -0.15 -0.14 0.02 11 6 0.10 -0.02 0.11 0.02 0.06 0.02 -0.01 -0.24 -0.00 12 6 0.02 -0.00 0.12 0.04 0.05 0.01 0.00 -0.11 0.13 13 6 -0.10 0.02 0.07 -0.00 0.03 0.01 -0.06 0.06 -0.01 14 6 -0.11 0.02 -0.01 -0.00 0.00 0.00 -0.06 0.07 -0.01 15 6 -0.05 0.01 -0.05 -0.01 -0.02 -0.01 -0.05 0.06 -0.03 16 6 0.03 0.00 -0.10 0.02 -0.04 -0.01 -0.03 0.05 -0.04 17 6 0.09 -0.01 -0.14 0.02 -0.05 -0.02 -0.01 0.05 -0.05 18 6 0.08 -0.01 -0.15 -0.02 -0.05 -0.02 -0.00 0.04 -0.07 19 6 0.01 0.00 -0.09 -0.05 -0.03 -0.01 -0.02 0.05 -0.06 20 6 -0.06 0.01 -0.05 -0.04 -0.02 -0.01 -0.05 0.06 -0.04 21 6 -0.16 0.02 -0.02 -0.02 -0.00 0.00 -0.06 0.08 -0.01 22 6 -0.13 0.01 -0.02 -0.02 -0.01 -0.00 0.02 0.07 0.00 23 6 -0.04 0.01 -0.01 -0.06 -0.01 -0.01 0.19 0.06 0.02 24 6 -0.06 0.00 -0.00 -0.04 -0.01 -0.01 0.09 0.04 0.01 25 6 -0.02 -0.00 0.01 -0.03 -0.01 -0.00 0.07 0.01 0.02 26 6 0.14 0.00 0.03 -0.24 -0.03 -0.05 -0.05 -0.03 -0.03 27 6 0.20 -0.00 0.05 -0.20 -0.02 -0.04 -0.10 -0.06 -0.03 28 6 0.10 -0.02 0.05 0.04 0.01 0.01 -0.03 -0.06 0.02 29 6 -0.06 -0.02 0.02 0.24 0.03 0.05 0.10 -0.02 0.07 30 6 -0.11 -0.02 0.01 0.21 0.02 0.04 0.14 0.02 0.07 31 6 0.17 -0.03 0.07 0.08 0.01 0.02 -0.09 -0.10 0.02 32 1 0.15 -0.04 0.11 0.02 0.07 0.02 -0.00 -0.32 -0.05 33 1 -0.00 0.01 0.12 0.06 0.05 0.00 0.02 -0.06 0.22 34 1 0.04 0.00 -0.10 0.05 -0.04 -0.01 -0.03 0.05 -0.02 35 1 0.14 -0.01 -0.19 -0.02 -0.07 -0.03 0.02 0.04 -0.09 36 1 -0.19 0.02 -0.02 -0.02 -0.00 0.00 -0.12 0.08 -0.03 37 1 -0.01 0.01 -0.00 -0.06 -0.01 -0.01 0.29 0.05 0.02 38 1 0.22 0.01 0.04 -0.44 -0.05 -0.08 -0.13 -0.03 -0.06 39 1 0.32 0.00 0.07 -0.37 -0.04 -0.07 -0.20 -0.09 -0.06 40 1 -0.13 -0.04 0.02 0.43 0.05 0.09 0.16 -0.02 0.11 41 1 -0.23 -0.02 -0.01 0.36 0.04 0.08 0.23 0.05 0.10 42 1 -0.11 0.03 0.07 -0.03 0.04 0.02 -0.06 0.07 -0.08 43 1 -0.13 0.04 0.11 0.01 0.04 0.02 -0.07 0.11 0.05 4 5 6 A A A Frequencies -- 34.1367 42.3989 48.4873 Red. masses -- 8.5641 8.3731 8.2617 Frc consts -- 0.0059 0.0089 0.0114 IR Inten -- 0.5162 1.0758 0.6024 Atom AN X Y Z X Y Z X Y Z 1 16 -0.10 0.03 -0.07 0.14 -0.10 0.03 -0.05 -0.06 -0.02 2 9 -0.23 -0.01 0.16 -0.11 0.16 -0.03 0.22 0.06 -0.09 3 9 0.04 0.04 -0.07 -0.04 -0.06 0.08 -0.17 0.06 0.20 4 8 0.08 0.04 -0.02 -0.09 -0.06 -0.08 0.09 0.01 -0.02 5 1 0.09 0.02 -0.04 -0.09 -0.06 -0.04 0.09 -0.01 -0.04 6 7 0.30 -0.13 0.13 0.17 0.05 0.04 0.01 -0.13 0.02 7 7 0.05 -0.06 -0.05 0.08 0.01 0.10 -0.18 -0.06 -0.15 8 7 0.09 0.01 0.02 -0.00 -0.02 0.05 0.00 0.01 -0.05 9 7 -0.02 0.03 -0.04 -0.09 -0.11 -0.04 0.07 -0.05 0.01 10 7 0.12 -0.05 0.02 0.00 0.22 -0.12 0.02 0.13 -0.07 11 6 0.17 -0.14 0.01 0.18 0.05 0.09 -0.16 -0.13 -0.10 12 6 0.24 -0.04 0.13 0.05 0.00 0.02 0.11 -0.04 0.05 13 6 0.05 0.08 -0.01 -0.08 -0.06 0.04 0.04 0.07 -0.05 14 6 0.05 0.04 -0.02 -0.09 -0.06 -0.03 0.06 0.01 0.01 15 6 0.02 0.03 -0.01 -0.06 -0.02 -0.02 0.01 0.03 0.05 16 6 -0.05 0.01 0.05 -0.07 0.04 -0.05 0.11 0.03 -0.02 17 6 -0.15 0.00 0.10 -0.08 0.10 -0.01 0.09 0.05 0.00 18 6 -0.18 0.00 0.10 -0.07 0.11 0.07 -0.06 0.06 0.12 19 6 -0.10 0.02 0.03 -0.05 0.05 0.09 -0.16 0.06 0.19 20 6 -0.01 0.03 -0.02 -0.05 -0.01 0.05 -0.11 0.04 0.15 21 6 0.04 0.04 -0.02 -0.14 -0.10 -0.03 0.09 -0.03 0.03 22 6 -0.02 0.04 -0.04 -0.05 -0.11 -0.02 0.05 -0.05 0.01 23 6 -0.13 0.02 -0.08 0.18 -0.08 0.04 -0.08 -0.06 -0.02 24 6 -0.07 0.02 -0.06 0.04 -0.09 -0.00 -0.00 -0.06 -0.01 25 6 -0.06 0.00 -0.05 0.02 -0.05 -0.02 -0.00 -0.04 -0.01 26 6 -0.01 -0.01 -0.05 -0.02 -0.01 0.01 0.01 -0.01 0.01 27 6 0.03 -0.02 -0.04 -0.03 0.05 -0.01 0.02 0.03 0.00 28 6 0.02 -0.02 -0.02 0.01 0.07 -0.07 0.00 0.03 -0.04 29 6 -0.04 -0.02 -0.02 0.05 0.02 -0.10 -0.02 0.00 -0.07 30 6 -0.07 -0.00 -0.03 0.05 -0.04 -0.07 -0.02 -0.03 -0.05 31 6 0.07 -0.04 0.00 0.01 0.14 -0.09 0.01 0.08 -0.05 32 1 0.18 -0.20 -0.02 0.26 0.09 0.13 -0.29 -0.20 -0.15 33 1 0.31 -0.00 0.20 0.01 -0.02 -0.02 0.26 -0.01 0.13 34 1 -0.04 0.01 0.05 -0.09 0.04 -0.10 0.22 0.03 -0.10 35 1 -0.26 -0.00 0.15 -0.08 0.15 0.10 -0.09 0.06 0.14 36 1 0.07 0.04 -0.02 -0.23 -0.10 -0.03 0.12 -0.03 0.07 37 1 -0.19 0.01 -0.10 0.31 -0.07 0.07 -0.15 -0.07 -0.04 38 1 0.01 -0.00 -0.06 -0.06 -0.02 0.05 0.03 -0.01 0.04 39 1 0.08 -0.03 -0.04 -0.06 0.09 0.01 0.03 0.05 0.02 40 1 -0.05 -0.02 -0.00 0.08 0.03 -0.14 -0.03 0.01 -0.10 41 1 -0.11 0.01 -0.03 0.09 -0.07 -0.10 -0.03 -0.06 -0.07 42 1 0.01 0.10 -0.05 -0.09 -0.07 0.09 0.00 0.09 -0.12 43 1 0.06 0.13 0.04 -0.12 -0.09 0.05 0.11 0.13 -0.05 7 8 9 A A A Frequencies -- 58.8568 73.2630 88.5550 Red. masses -- 9.8830 5.9035 8.4005 Frc consts -- 0.0202 0.0187 0.0388 IR Inten -- 0.5726 1.1133 0.4179 Atom AN X Y Z X Y Z X Y Z 1 16 0.24 0.02 0.04 0.04 0.03 0.00 -0.03 -0.03 -0.10 2 9 0.00 0.01 0.05 0.06 -0.03 -0.02 -0.04 -0.09 0.11 3 9 0.08 0.01 -0.01 -0.10 0.04 0.05 -0.02 0.12 -0.05 4 8 0.07 0.02 0.02 0.01 0.01 0.01 0.07 0.11 0.04 5 1 0.08 -0.01 0.07 0.00 0.03 -0.01 0.07 0.08 -0.00 6 7 -0.11 -0.04 0.01 -0.12 -0.04 -0.06 -0.24 -0.05 0.14 7 7 -0.10 -0.01 -0.04 0.32 -0.05 0.02 0.13 0.01 0.07 8 7 0.01 0.01 -0.00 0.01 -0.06 -0.03 0.03 0.06 0.11 9 7 -0.19 -0.02 -0.04 0.02 0.04 -0.01 0.00 -0.08 0.03 10 7 0.39 0.04 0.08 0.08 -0.05 0.04 -0.04 0.24 -0.18 11 6 -0.16 -0.04 -0.03 0.23 -0.04 0.00 -0.04 -0.06 0.08 12 6 -0.01 -0.00 0.03 -0.25 -0.05 -0.08 -0.19 0.03 0.15 13 6 0.04 0.04 0.00 0.03 -0.02 -0.03 0.02 0.15 0.09 14 6 0.04 0.02 0.02 0.03 0.01 -0.01 0.02 0.11 0.05 15 6 0.03 0.01 0.02 0.03 0.00 -0.00 0.02 0.08 0.02 16 6 0.01 0.01 0.04 0.07 -0.01 -0.03 0.01 0.03 0.06 17 6 0.03 0.01 0.03 -0.00 -0.01 0.01 -0.00 -0.03 0.03 18 6 0.07 0.01 -0.00 -0.14 -0.00 0.09 0.04 -0.04 -0.07 19 6 0.09 0.01 -0.02 -0.17 0.01 0.10 0.05 0.01 -0.11 20 6 0.06 0.01 -0.00 -0.08 0.01 0.05 0.02 0.07 -0.05 21 6 -0.01 0.02 0.00 0.05 0.02 -0.00 -0.02 0.06 0.04 22 6 -0.02 0.00 -0.01 0.04 0.03 -0.00 -0.01 -0.01 -0.00 23 6 0.10 -0.00 0.01 -0.00 0.03 -0.01 -0.01 -0.11 -0.08 24 6 -0.14 -0.02 -0.03 -0.01 0.04 -0.02 0.01 -0.13 -0.01 25 6 -0.23 -0.03 -0.05 -0.04 0.03 -0.02 0.04 -0.14 -0.01 26 6 -0.23 -0.03 -0.05 -0.04 0.01 -0.03 0.04 -0.11 0.02 27 6 -0.15 -0.02 -0.04 -0.03 -0.00 -0.02 0.04 -0.06 0.00 28 6 -0.08 -0.01 -0.02 -0.03 -0.00 -0.01 0.04 -0.05 -0.05 29 6 -0.16 -0.02 -0.04 -0.05 0.01 0.00 0.05 -0.08 -0.08 30 6 -0.24 -0.03 -0.06 -0.06 0.02 -0.01 0.05 -0.13 -0.06 31 6 0.15 0.01 0.03 0.02 -0.02 0.01 0.01 0.06 -0.10 32 1 -0.25 -0.06 -0.06 0.43 -0.04 0.04 -0.01 -0.12 0.06 33 1 0.06 0.01 0.06 -0.52 -0.05 -0.13 -0.31 0.07 0.19 34 1 -0.02 0.01 0.06 0.16 -0.01 -0.07 -0.01 0.03 0.12 35 1 0.07 0.01 -0.01 -0.21 -0.02 0.13 0.06 -0.08 -0.10 36 1 -0.12 0.01 -0.01 0.06 0.02 -0.01 -0.03 0.06 0.09 37 1 0.21 0.00 0.03 -0.02 0.04 -0.01 -0.01 -0.14 -0.12 38 1 -0.26 -0.04 -0.06 -0.04 0.02 -0.04 0.04 -0.11 0.05 39 1 -0.11 -0.02 -0.03 -0.02 -0.01 -0.03 0.03 -0.02 0.03 40 1 -0.13 -0.02 -0.04 -0.05 0.01 0.01 0.06 -0.08 -0.12 41 1 -0.27 -0.04 -0.06 -0.06 0.03 -0.00 0.06 -0.16 -0.08 42 1 0.03 0.04 -0.02 0.05 -0.02 -0.07 -0.01 0.17 0.02 43 1 0.06 0.05 0.00 0.03 -0.00 -0.01 0.02 0.21 0.14 10 11 12 A A A Frequencies -- 104.0370 129.6344 138.5954 Red. masses -- 6.7629 7.7862 9.7235 Frc consts -- 0.0431 0.0771 0.1100 IR Inten -- 1.8418 2.0386 2.0260 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.03 0.04 -0.02 0.07 -0.05 -0.04 -0.05 -0.01 2 9 -0.04 -0.02 0.03 0.09 -0.03 -0.08 -0.16 0.04 0.04 3 9 -0.10 0.06 0.04 0.12 0.01 -0.16 -0.20 -0.00 0.14 4 8 -0.05 0.04 0.01 -0.19 0.02 0.04 -0.01 -0.03 -0.03 5 1 -0.05 0.03 0.12 -0.21 0.13 -0.00 -0.01 -0.03 -0.06 6 7 0.19 -0.02 -0.08 0.04 0.05 -0.00 -0.10 0.02 0.09 7 7 0.02 0.00 -0.14 -0.09 -0.02 0.12 0.01 0.01 0.12 8 7 -0.13 0.02 -0.14 0.00 -0.08 0.06 0.08 0.01 0.12 9 7 0.14 -0.03 0.09 0.22 0.05 0.08 0.31 0.00 0.02 10 7 0.08 0.14 0.02 0.15 0.21 -0.04 0.20 -0.26 0.08 11 6 0.20 -0.02 -0.10 -0.06 0.06 0.07 -0.09 0.02 0.10 12 6 -0.01 0.01 -0.11 0.07 -0.04 -0.01 0.01 0.01 0.11 13 6 -0.07 0.05 -0.13 -0.02 -0.15 0.06 -0.00 -0.00 0.09 14 6 -0.04 0.03 0.02 -0.05 0.01 0.00 -0.02 -0.03 -0.02 15 6 -0.10 0.05 0.05 0.01 0.01 -0.03 0.01 -0.02 -0.04 16 6 -0.11 0.03 0.07 0.03 0.00 -0.04 -0.01 -0.01 -0.04 17 6 -0.01 -0.00 -0.00 -0.02 -0.01 -0.02 -0.02 0.01 -0.03 18 6 0.15 -0.01 -0.14 -0.17 0.00 0.06 0.11 -0.00 -0.10 19 6 0.13 0.00 -0.13 -0.15 0.01 0.04 0.09 -0.01 -0.07 20 6 -0.03 0.04 -0.01 -0.00 0.01 -0.05 -0.03 -0.02 -0.01 21 6 0.09 0.00 0.07 0.05 0.07 0.01 0.05 -0.04 -0.01 22 6 0.11 -0.01 0.07 0.12 0.08 0.04 0.17 -0.04 0.01 23 6 -0.04 -0.05 0.03 0.04 0.01 -0.04 0.01 -0.01 0.00 24 6 0.04 -0.05 0.06 0.14 0.01 0.03 0.18 0.02 0.00 25 6 -0.02 -0.06 0.06 0.05 -0.05 0.03 0.09 0.06 -0.05 26 6 -0.05 -0.05 0.07 -0.02 -0.07 0.00 -0.01 0.07 -0.06 27 6 -0.07 -0.03 0.06 -0.11 -0.10 -0.01 -0.13 0.09 -0.10 28 6 -0.07 -0.03 0.04 -0.13 -0.10 -0.00 -0.15 0.10 -0.14 29 6 -0.08 -0.05 0.02 -0.12 -0.09 0.01 -0.12 0.08 -0.14 30 6 -0.05 -0.06 0.04 -0.03 -0.06 0.03 0.00 0.06 -0.11 31 6 -0.01 0.04 0.03 -0.02 -0.01 -0.01 -0.02 0.00 -0.07 32 1 0.34 -0.04 -0.09 -0.11 0.12 0.10 -0.16 0.02 0.09 33 1 -0.09 0.02 -0.10 0.15 -0.08 -0.06 0.04 0.01 0.11 34 1 -0.19 0.03 0.14 0.10 0.00 -0.07 -0.05 -0.01 -0.04 35 1 0.29 -0.02 -0.25 -0.25 -0.01 0.11 0.20 0.01 -0.15 36 1 0.14 0.00 0.11 0.14 0.08 0.00 0.09 -0.04 0.01 37 1 -0.12 -0.06 0.00 -0.03 -0.01 -0.08 -0.12 -0.00 -0.01 38 1 -0.03 -0.05 0.08 0.01 -0.07 -0.00 0.03 0.08 -0.03 39 1 -0.07 -0.02 0.07 -0.13 -0.11 -0.02 -0.17 0.12 -0.09 40 1 -0.09 -0.05 0.01 -0.16 -0.10 0.01 -0.16 0.08 -0.18 41 1 -0.05 -0.07 0.03 -0.01 -0.05 0.04 0.04 0.04 -0.12 42 1 -0.08 0.06 -0.18 0.08 -0.19 0.15 -0.04 0.00 0.11 43 1 0.00 0.08 -0.15 -0.12 -0.25 0.04 -0.05 0.00 0.13 13 14 15 A A A Frequencies -- 157.8365 161.6428 178.2405 Red. masses -- 7.8629 9.4505 8.9640 Frc consts -- 0.1154 0.1455 0.1678 IR Inten -- 4.7640 6.4352 1.6277 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 -0.08 0.08 -0.00 0.11 -0.02 0.05 -0.10 0.09 2 9 -0.02 0.12 -0.17 -0.20 0.10 0.02 -0.10 -0.03 0.05 3 9 0.13 -0.09 -0.16 -0.20 -0.11 0.20 -0.12 0.26 -0.10 4 8 0.21 -0.03 -0.10 0.10 -0.07 -0.03 -0.07 0.02 -0.15 5 1 0.23 -0.17 -0.13 0.10 -0.10 -0.10 -0.09 0.10 -0.04 6 7 -0.10 -0.05 0.08 -0.06 0.00 -0.03 -0.03 0.02 -0.07 7 7 0.09 0.05 -0.09 0.04 -0.01 0.02 0.02 -0.05 0.06 8 7 0.05 0.14 -0.00 0.12 -0.03 0.02 0.14 -0.10 0.02 9 7 0.10 -0.04 0.04 -0.01 0.12 -0.03 -0.00 -0.08 0.01 10 7 0.05 0.06 0.10 -0.02 0.33 -0.08 -0.11 0.00 0.08 11 6 0.00 -0.06 -0.04 -0.06 0.01 -0.01 -0.08 0.03 0.01 12 6 -0.06 0.08 0.10 0.06 -0.02 -0.01 0.11 -0.07 -0.06 13 6 0.01 0.19 -0.03 0.06 -0.03 0.01 0.08 -0.13 0.02 14 6 0.02 -0.01 -0.06 0.05 -0.06 -0.05 0.04 0.00 -0.06 15 6 -0.02 -0.05 -0.09 0.07 -0.10 -0.09 0.14 0.11 -0.11 16 6 -0.04 -0.01 -0.12 0.08 -0.06 -0.13 0.17 0.09 -0.13 17 6 -0.06 0.05 -0.09 0.01 0.00 -0.06 0.01 0.03 -0.07 18 6 -0.11 0.05 -0.00 0.10 0.00 -0.05 -0.08 0.03 -0.10 19 6 -0.06 0.00 -0.01 0.09 -0.03 -0.01 -0.06 0.05 -0.13 20 6 0.01 -0.05 -0.09 -0.01 -0.09 0.01 0.02 0.13 -0.12 21 6 -0.04 -0.09 -0.02 -0.00 0.01 -0.07 0.07 -0.08 0.00 22 6 0.03 -0.08 0.02 0.00 0.09 -0.03 0.06 -0.09 0.02 23 6 -0.01 -0.03 0.09 -0.01 0.12 -0.03 -0.09 -0.06 0.06 24 6 0.06 -0.01 0.07 -0.01 0.12 -0.03 -0.09 -0.05 0.03 25 6 0.04 0.00 0.08 -0.01 0.03 0.01 -0.10 -0.02 0.04 26 6 -0.01 0.01 0.08 0.02 -0.05 -0.05 -0.05 0.01 0.08 27 6 -0.07 0.00 0.08 0.02 -0.17 0.00 0.04 0.04 0.10 28 6 -0.09 -0.00 0.08 -0.00 -0.19 0.11 0.07 0.05 0.10 29 6 -0.07 -0.01 0.08 -0.02 -0.12 0.17 0.04 0.02 0.07 30 6 -0.01 -0.00 0.09 -0.03 0.01 0.12 -0.05 -0.01 0.05 31 6 -0.05 0.02 0.09 -0.01 -0.08 0.07 0.02 0.04 0.10 32 1 0.01 -0.15 -0.09 -0.14 0.02 -0.01 -0.20 0.09 0.02 33 1 -0.12 0.14 0.18 0.10 -0.03 -0.02 0.19 -0.10 -0.11 34 1 -0.04 -0.01 -0.16 0.05 -0.06 -0.16 0.23 0.09 -0.12 35 1 -0.15 0.08 0.04 0.13 0.03 -0.05 -0.15 0.00 -0.07 36 1 -0.08 -0.09 -0.01 -0.02 0.01 -0.15 0.08 -0.08 0.04 37 1 -0.06 -0.02 0.10 -0.02 0.12 -0.03 -0.15 -0.05 0.07 38 1 0.01 0.01 0.10 0.04 -0.04 -0.13 -0.08 0.00 0.10 39 1 -0.09 -0.01 0.06 0.04 -0.25 -0.06 0.07 0.05 0.11 40 1 -0.09 -0.01 0.07 -0.04 -0.13 0.26 0.07 0.02 0.05 41 1 0.01 0.01 0.10 -0.05 0.08 0.19 -0.08 -0.01 0.05 42 1 -0.12 0.24 -0.08 0.04 -0.03 0.01 0.15 -0.15 0.07 43 1 0.08 0.30 0.02 0.04 -0.02 0.03 -0.01 -0.19 0.03 16 17 18 A A A Frequencies -- 193.1491 226.3754 252.7058 Red. masses -- 7.5593 7.4156 6.9093 Frc consts -- 0.1662 0.2239 0.2600 IR Inten -- 0.7079 6.8214 0.6313 Atom AN X Y Z X Y Z X Y Z 1 16 -0.15 -0.04 -0.01 -0.00 -0.10 0.14 0.00 -0.05 0.10 2 9 0.01 -0.08 0.12 0.12 -0.07 0.02 -0.09 -0.02 0.10 3 9 -0.01 0.12 0.03 0.02 0.11 -0.04 0.05 -0.01 0.03 4 8 0.02 0.01 -0.06 -0.01 -0.05 -0.13 -0.11 0.01 0.10 5 1 0.02 0.02 -0.11 0.00 -0.08 0.06 -0.13 0.09 -0.00 6 7 0.02 -0.01 -0.06 -0.03 0.00 0.04 0.07 -0.01 0.08 7 7 0.00 -0.02 -0.05 0.01 0.00 0.04 -0.12 0.06 -0.08 8 7 0.00 -0.02 -0.05 0.02 0.01 0.04 -0.22 0.10 -0.04 9 7 -0.18 -0.03 -0.05 0.04 0.03 -0.10 0.07 0.00 0.01 10 7 0.15 0.04 0.06 0.03 0.10 -0.14 0.00 0.00 -0.09 11 6 0.01 -0.01 -0.05 -0.01 0.00 0.04 0.06 -0.02 -0.01 12 6 0.02 -0.02 -0.06 -0.01 0.00 0.04 -0.12 0.07 0.05 13 6 0.04 -0.02 -0.03 -0.03 -0.00 0.01 -0.08 0.05 -0.00 14 6 0.04 0.00 -0.01 -0.02 -0.05 -0.03 -0.05 0.01 0.03 15 6 0.09 0.06 -0.00 -0.08 0.06 0.09 0.15 -0.01 -0.09 16 6 0.12 0.03 0.01 -0.16 0.07 0.15 0.33 -0.03 -0.18 17 6 0.06 -0.01 0.03 -0.04 0.02 0.07 0.11 -0.02 -0.05 18 6 0.01 -0.01 0.02 0.01 0.01 -0.01 -0.04 -0.01 0.06 19 6 0.02 0.02 -0.00 -0.00 0.03 -0.01 0.02 -0.01 0.02 20 6 0.05 0.07 0.01 -0.03 0.07 0.04 0.11 -0.01 -0.04 21 6 -0.12 -0.04 -0.04 0.02 -0.12 -0.03 -0.07 -0.00 0.02 22 6 -0.24 -0.04 -0.07 0.04 -0.10 -0.03 0.04 -0.04 0.02 23 6 0.27 0.02 0.08 -0.07 0.08 0.10 -0.06 0.01 0.07 24 6 0.15 0.02 0.04 -0.01 0.13 -0.05 -0.00 0.03 0.01 25 6 0.18 0.03 0.05 0.01 0.16 -0.09 -0.02 0.05 -0.03 26 6 0.09 0.02 0.04 0.05 0.04 -0.19 -0.01 0.00 -0.08 27 6 -0.12 -0.01 -0.00 0.04 -0.13 -0.15 0.03 -0.05 -0.07 28 6 -0.20 -0.02 -0.01 0.01 -0.15 -0.04 0.04 -0.05 -0.05 29 6 -0.10 -0.01 0.01 -0.01 -0.03 0.07 0.01 -0.00 -0.01 30 6 0.10 0.02 0.05 -0.01 0.14 0.01 -0.02 0.04 -0.03 31 6 -0.11 -0.01 0.01 0.02 -0.15 -0.05 0.04 -0.06 -0.06 32 1 0.01 -0.00 -0.05 -0.01 -0.00 0.04 0.19 -0.08 -0.02 33 1 0.02 -0.02 -0.07 -0.02 0.01 0.05 -0.19 0.11 0.11 34 1 0.16 0.03 0.01 -0.19 0.07 0.19 0.42 -0.03 -0.22 35 1 -0.06 -0.02 0.06 0.09 0.00 -0.07 -0.19 -0.00 0.17 36 1 -0.12 -0.04 -0.02 0.03 -0.12 -0.01 -0.13 -0.01 0.05 37 1 0.52 0.05 0.15 -0.13 0.14 0.17 -0.12 0.04 0.09 38 1 0.13 0.02 0.05 0.09 0.07 -0.31 -0.00 0.01 -0.13 39 1 -0.19 -0.03 -0.03 0.06 -0.22 -0.22 0.04 -0.06 -0.08 40 1 -0.15 -0.02 -0.00 -0.04 -0.05 0.21 0.00 -0.01 0.05 41 1 0.16 0.03 0.07 -0.02 0.22 0.08 -0.04 0.05 -0.02 42 1 0.05 -0.02 -0.04 -0.08 0.01 0.02 -0.11 0.06 0.02 43 1 0.06 -0.02 -0.05 -0.03 0.02 0.04 0.01 0.05 -0.08 19 20 21 A A A Frequencies -- 276.6457 281.9581 291.2017 Red. masses -- 9.5694 5.9521 6.6433 Frc consts -- 0.4315 0.2788 0.3319 IR Inten -- 0.5926 2.6994 1.6922 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.16 -0.14 -0.04 0.04 -0.06 0.05 -0.02 2 9 -0.09 0.18 -0.15 -0.02 0.04 -0.05 0.00 0.03 0.01 3 9 -0.07 0.08 -0.12 -0.02 -0.04 -0.01 -0.02 0.13 -0.06 4 8 0.16 0.03 0.35 -0.10 0.05 0.13 0.32 -0.10 -0.05 5 1 0.17 -0.04 0.32 -0.12 0.17 0.01 0.37 -0.36 -0.14 6 7 0.03 0.02 -0.08 -0.04 -0.01 -0.01 0.08 0.03 -0.02 7 7 -0.01 -0.06 0.06 0.08 0.02 -0.05 -0.15 -0.07 0.12 8 7 0.01 -0.11 0.00 0.12 0.04 -0.01 -0.21 -0.13 0.02 9 7 -0.15 -0.00 0.05 0.01 -0.00 0.01 0.11 0.04 0.05 10 7 0.12 -0.05 -0.13 -0.11 -0.02 -0.07 -0.08 -0.02 -0.03 11 6 -0.01 0.03 0.01 -0.02 -0.01 -0.05 0.03 0.04 0.09 12 6 0.04 -0.08 -0.09 0.07 0.03 0.01 -0.10 -0.09 -0.05 13 6 0.08 -0.02 0.01 0.05 0.01 -0.01 -0.03 -0.01 0.03 14 6 0.08 0.06 0.12 0.03 0.03 0.03 0.01 -0.05 0.02 15 6 -0.00 -0.03 -0.00 -0.02 -0.01 -0.00 0.02 -0.00 0.02 16 6 -0.02 -0.02 -0.04 -0.03 -0.01 -0.00 0.01 0.02 0.01 17 6 -0.02 0.01 -0.06 -0.02 -0.00 -0.01 0.01 0.02 0.00 18 6 -0.02 0.01 -0.06 -0.00 -0.01 -0.02 0.01 0.02 -0.01 19 6 -0.05 -0.01 -0.05 -0.01 -0.00 -0.01 0.00 -0.00 0.00 20 6 -0.04 -0.02 -0.06 -0.02 -0.02 -0.02 0.01 0.02 0.01 21 6 0.07 0.08 0.12 0.11 0.03 0.06 -0.11 -0.04 -0.04 22 6 -0.05 0.02 0.07 -0.03 -0.01 0.01 0.01 0.03 0.02 23 6 -0.11 -0.00 0.11 0.30 0.03 0.12 0.12 0.02 0.01 24 6 -0.09 -0.00 0.05 0.11 0.02 0.04 0.10 0.02 0.03 25 6 0.07 -0.01 0.02 -0.09 0.00 -0.02 -0.05 -0.02 -0.00 26 6 0.13 -0.04 -0.01 -0.16 -0.03 -0.06 -0.12 -0.03 -0.02 27 6 0.01 -0.05 -0.06 0.01 -0.02 -0.02 -0.00 -0.00 0.00 28 6 -0.09 -0.06 -0.15 0.18 -0.00 0.00 0.12 0.02 0.01 29 6 0.02 -0.01 -0.09 -0.00 -0.00 -0.02 -0.01 -0.00 -0.02 30 6 0.13 0.00 -0.04 -0.16 -0.01 -0.05 -0.11 -0.03 -0.03 31 6 -0.07 -0.06 -0.17 0.17 -0.01 -0.01 0.12 0.02 0.01 32 1 -0.03 0.10 0.05 -0.08 -0.04 -0.07 0.13 0.13 0.15 33 1 0.07 -0.12 -0.16 0.09 0.04 0.04 -0.14 -0.14 -0.15 34 1 -0.05 -0.02 -0.01 -0.04 -0.02 -0.00 0.01 0.02 0.00 35 1 -0.02 -0.01 -0.08 0.02 -0.01 -0.04 0.00 0.01 -0.00 36 1 0.04 0.07 0.16 0.25 0.03 0.14 -0.18 -0.03 -0.13 37 1 -0.12 0.02 0.13 0.50 0.06 0.18 0.14 0.02 0.01 38 1 0.20 -0.02 -0.02 -0.28 -0.04 -0.10 -0.20 -0.04 -0.03 39 1 -0.01 -0.01 -0.03 0.01 -0.02 -0.03 -0.01 0.01 0.01 40 1 0.02 -0.02 -0.06 -0.01 -0.01 0.01 -0.02 -0.00 -0.03 41 1 0.20 -0.04 -0.07 -0.24 -0.02 -0.07 -0.17 -0.05 -0.05 42 1 0.14 -0.01 -0.10 0.05 0.00 0.03 -0.03 0.02 -0.13 43 1 0.08 0.01 0.04 0.04 -0.01 -0.02 0.01 0.07 0.07 22 23 24 A A A Frequencies -- 317.0673 341.1149 354.2675 Red. masses -- 9.9765 7.8261 4.7732 Frc consts -- 0.5909 0.5365 0.3530 IR Inten -- 1.5442 5.7625 6.3614 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.20 -0.18 0.01 0.05 -0.07 -0.02 0.02 0.01 2 9 -0.03 0.07 -0.05 -0.04 0.15 -0.07 -0.03 -0.01 -0.01 3 9 -0.02 -0.01 -0.03 -0.05 0.29 -0.12 0.01 -0.11 0.01 4 8 0.04 0.08 0.29 -0.09 -0.25 0.05 0.03 0.07 -0.22 5 1 0.03 0.12 0.04 -0.11 -0.18 0.07 0.03 0.09 -0.19 6 7 0.05 0.02 0.02 -0.02 -0.03 0.10 0.04 0.01 0.07 7 7 -0.10 -0.02 0.08 -0.00 0.09 -0.08 -0.10 0.00 0.06 8 7 -0.13 -0.05 0.02 -0.03 0.15 -0.02 -0.14 -0.01 0.02 9 7 0.01 -0.12 -0.18 -0.06 0.03 -0.02 -0.12 0.01 -0.01 10 7 -0.04 0.12 0.16 0.01 0.00 0.03 0.03 -0.01 -0.01 11 6 0.02 0.03 0.07 0.02 -0.04 -0.02 0.03 0.01 0.08 12 6 -0.07 -0.03 -0.00 -0.05 0.11 0.11 -0.10 -0.00 0.05 13 6 0.02 0.02 0.02 -0.03 -0.10 0.01 0.03 -0.01 0.02 14 6 0.05 0.09 0.05 0.02 -0.25 0.03 0.07 0.03 0.00 15 6 -0.00 -0.00 0.00 0.04 -0.08 0.07 -0.01 0.02 -0.00 16 6 -0.01 -0.03 0.01 0.01 -0.06 0.04 0.02 0.01 -0.04 17 6 -0.00 -0.01 -0.00 0.03 -0.04 0.02 -0.00 -0.00 -0.04 18 6 0.01 -0.01 -0.01 0.05 -0.06 0.03 0.00 0.00 -0.05 19 6 -0.01 0.01 -0.02 0.01 -0.12 0.06 -0.04 0.01 -0.02 20 6 -0.02 -0.01 -0.02 0.04 -0.06 0.07 -0.05 -0.00 -0.02 21 6 0.12 0.06 0.02 0.18 -0.10 -0.00 0.33 -0.01 0.10 22 6 0.05 -0.14 -0.15 -0.01 0.02 0.00 -0.00 0.01 0.02 23 6 0.07 -0.06 -0.12 0.04 0.02 -0.05 0.08 0.02 0.03 24 6 0.02 -0.03 -0.12 -0.03 0.00 -0.03 -0.06 0.00 0.00 25 6 0.01 0.14 -0.11 -0.00 -0.02 -0.00 -0.02 -0.01 0.01 26 6 0.01 0.16 -0.10 0.01 -0.01 0.02 0.02 -0.01 0.01 27 6 0.01 0.04 -0.03 0.00 0.01 0.01 0.02 -0.00 0.01 28 6 -0.04 0.00 0.15 -0.02 0.01 0.01 -0.03 -0.01 -0.02 29 6 -0.04 0.03 0.15 0.01 -0.00 -0.00 0.01 0.00 -0.01 30 6 -0.02 0.14 0.08 0.02 -0.02 0.01 0.03 -0.00 0.00 31 6 -0.05 -0.03 0.20 -0.03 0.02 0.01 -0.04 -0.01 -0.03 32 1 0.08 0.07 0.10 0.07 -0.14 -0.06 0.11 0.02 0.10 33 1 -0.09 -0.05 -0.04 -0.09 0.18 0.22 -0.15 0.00 0.04 34 1 -0.01 -0.03 0.02 0.00 -0.06 0.05 0.05 0.01 -0.08 35 1 0.01 -0.04 -0.03 0.08 -0.05 0.02 0.03 -0.00 -0.08 36 1 0.15 0.04 0.19 0.43 -0.07 -0.12 0.70 0.00 0.17 37 1 0.11 -0.05 -0.10 0.10 0.01 -0.06 0.21 0.02 0.06 38 1 0.02 0.16 -0.13 0.02 -0.01 0.04 0.04 -0.01 0.01 39 1 0.05 -0.09 -0.14 0.01 0.02 0.02 0.03 0.01 0.02 40 1 -0.04 0.02 0.19 0.02 0.00 -0.02 0.03 0.00 -0.00 41 1 -0.06 0.28 0.18 0.04 -0.02 0.01 0.06 -0.01 0.00 42 1 0.09 0.01 -0.06 -0.18 -0.09 0.20 0.12 -0.04 0.04 43 1 0.01 0.02 0.02 0.09 -0.13 -0.12 0.01 -0.09 -0.04 25 26 27 A A A Frequencies -- 369.2102 399.0211 404.6640 Red. masses -- 8.2902 3.9954 2.9703 Frc consts -- 0.6658 0.3748 0.2866 IR Inten -- 1.1269 8.3421 0.0041 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 9 0.09 -0.03 -0.18 0.07 -0.11 0.09 0.00 -0.00 0.00 3 9 -0.09 0.05 0.19 -0.05 -0.08 -0.00 0.00 0.00 -0.00 4 8 0.00 0.01 -0.01 0.09 -0.09 0.15 -0.00 -0.01 0.01 5 1 0.00 0.02 0.06 0.09 -0.14 -0.21 -0.00 -0.01 0.01 6 7 0.02 0.01 0.01 0.00 -0.02 0.05 -0.00 0.00 -0.00 7 7 -0.04 0.00 0.01 -0.01 0.05 -0.06 0.00 -0.00 0.00 8 7 -0.05 0.00 0.00 -0.03 0.08 -0.02 0.00 -0.00 0.00 9 7 -0.02 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 0.00 0.01 0.01 0.02 -0.03 -0.02 -0.00 0.00 0.00 12 6 -0.03 0.00 0.01 -0.03 0.06 0.05 0.00 -0.00 -0.00 13 6 0.01 0.00 0.00 0.05 -0.16 0.04 -0.01 0.01 -0.00 14 6 0.02 -0.00 0.00 0.02 -0.05 0.00 -0.00 -0.00 -0.00 15 6 0.11 0.03 -0.09 0.03 0.00 -0.04 -0.00 -0.00 -0.00 16 6 -0.10 0.01 0.03 -0.07 0.12 -0.03 0.00 0.00 -0.00 17 6 -0.25 -0.03 0.08 -0.05 0.14 -0.02 0.00 0.00 -0.00 18 6 -0.30 -0.02 0.20 -0.05 0.15 -0.10 -0.00 0.00 -0.00 19 6 0.32 -0.08 -0.21 -0.04 0.10 -0.04 0.00 0.00 0.00 20 6 0.31 -0.00 -0.15 -0.01 0.01 -0.09 0.00 -0.00 -0.00 21 6 0.05 -0.00 0.01 0.00 -0.02 -0.01 0.00 -0.00 -0.00 22 6 0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 0.00 23 6 0.01 0.01 0.01 0.00 0.01 -0.01 -0.01 -0.00 -0.00 24 6 -0.01 0.00 -0.00 -0.01 0.01 -0.01 -0.01 -0.00 -0.00 25 6 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.01 0.00 0.00 26 6 0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.20 -0.02 -0.04 27 6 0.00 0.00 0.00 0.00 0.00 0.01 0.20 0.02 0.04 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 -0.20 -0.02 -0.04 30 6 0.01 -0.01 0.00 0.00 -0.01 0.00 0.21 0.03 0.04 31 6 -0.01 0.00 -0.01 -0.01 0.01 -0.00 -0.01 -0.00 -0.00 32 1 0.02 0.01 0.02 0.05 -0.09 -0.05 -0.00 0.00 0.00 33 1 -0.03 0.00 0.01 -0.05 0.10 0.12 0.01 -0.00 -0.01 34 1 -0.10 0.01 0.10 -0.16 0.12 -0.10 0.00 0.00 -0.01 35 1 -0.46 0.06 0.37 -0.00 0.18 -0.11 -0.00 0.01 0.00 36 1 0.10 -0.00 0.02 -0.00 -0.02 -0.04 -0.00 -0.00 -0.00 37 1 0.03 0.01 0.01 0.00 0.01 -0.00 0.04 0.00 0.01 38 1 0.00 -0.01 0.01 -0.00 -0.01 0.02 -0.46 -0.05 -0.10 39 1 0.01 0.01 0.01 0.01 0.01 0.01 0.42 0.05 0.09 40 1 0.01 -0.00 -0.01 0.01 -0.00 -0.01 -0.45 -0.05 -0.09 41 1 0.01 -0.01 -0.00 0.01 -0.02 -0.00 0.43 0.05 0.09 42 1 -0.00 0.01 -0.01 0.26 -0.28 0.36 -0.03 0.02 -0.02 43 1 0.03 0.01 -0.00 -0.09 -0.49 -0.18 0.00 0.03 0.01 28 29 30 A A A Frequencies -- 411.1728 447.6075 449.8343 Red. masses -- 2.6007 4.2814 8.4981 Frc consts -- 0.2591 0.5054 1.0132 IR Inten -- 1.1384 6.3572 67.9776 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 0.01 -0.05 0.06 0.01 -0.03 0.05 2 9 0.03 -0.08 0.06 -0.04 -0.06 -0.04 0.17 0.22 0.18 3 9 0.01 -0.01 -0.00 0.06 0.02 0.07 -0.21 -0.11 -0.18 4 8 -0.03 -0.10 0.08 -0.01 0.01 0.04 -0.09 0.02 -0.03 5 1 -0.04 -0.10 -0.03 -0.00 0.00 0.65 -0.12 0.18 -0.31 6 7 -0.01 0.02 -0.03 0.01 0.01 0.03 0.02 0.01 0.01 7 7 0.02 -0.03 0.05 -0.03 0.00 0.02 -0.03 -0.01 0.02 8 7 0.03 -0.05 0.02 -0.02 -0.00 0.01 -0.03 -0.01 0.00 9 7 -0.02 0.01 -0.01 -0.03 0.08 -0.14 -0.00 0.06 -0.08 10 7 0.01 0.00 0.01 -0.07 -0.02 0.04 -0.03 -0.02 0.02 11 6 -0.02 0.02 0.02 0.00 0.01 0.03 0.00 0.01 0.02 12 6 0.03 -0.04 -0.02 -0.03 -0.00 0.02 -0.03 -0.01 -0.00 13 6 -0.10 0.14 -0.05 0.01 0.01 -0.02 0.03 0.05 -0.01 14 6 -0.04 -0.09 -0.01 0.03 0.00 -0.04 0.05 0.00 -0.03 15 6 -0.02 -0.02 -0.01 0.02 0.03 -0.05 0.07 -0.10 -0.00 16 6 0.02 0.06 -0.07 -0.04 0.03 -0.01 0.02 -0.15 0.13 17 6 -0.01 0.08 -0.03 -0.02 -0.02 -0.07 0.11 0.04 0.25 18 6 -0.03 0.09 -0.02 0.03 -0.01 -0.03 -0.01 0.00 0.08 19 6 0.02 0.03 -0.00 -0.06 -0.02 0.06 0.04 0.15 -0.11 20 6 0.01 -0.01 -0.02 0.02 0.04 0.05 -0.04 -0.12 -0.23 21 6 0.10 -0.04 0.01 0.06 0.01 -0.08 0.01 -0.01 -0.05 22 6 0.01 0.00 0.00 -0.03 0.00 -0.11 -0.01 -0.01 -0.06 23 6 0.03 0.01 -0.01 -0.09 0.11 -0.02 -0.05 0.08 -0.01 24 6 -0.02 0.01 -0.01 0.06 0.11 -0.07 0.02 0.09 -0.04 25 6 -0.02 -0.01 -0.00 0.16 -0.09 0.02 0.08 -0.06 0.02 26 6 0.02 -0.00 0.01 -0.00 -0.08 0.05 -0.00 -0.06 0.04 27 6 0.00 0.00 0.01 -0.09 -0.01 0.02 -0.05 -0.01 0.02 28 6 -0.02 0.00 -0.00 0.05 0.03 0.03 0.02 0.02 0.01 29 6 0.03 -0.00 0.00 -0.07 -0.07 -0.06 -0.03 -0.04 -0.04 30 6 -0.00 -0.01 -0.00 0.02 -0.13 -0.01 0.01 -0.09 0.00 31 6 -0.03 0.00 -0.00 0.13 0.11 0.04 0.06 0.07 0.01 32 1 -0.05 0.06 0.04 0.02 0.01 0.03 0.02 0.02 0.03 33 1 0.06 -0.07 -0.07 -0.05 0.00 0.02 -0.04 -0.02 -0.02 34 1 -0.01 0.06 -0.12 -0.07 0.03 0.11 -0.04 -0.15 -0.00 35 1 -0.03 0.14 0.01 0.08 0.05 -0.03 -0.15 -0.25 0.02 36 1 0.24 -0.03 -0.00 0.11 0.01 -0.05 -0.00 -0.01 -0.06 37 1 0.07 0.02 0.00 -0.15 0.19 0.08 -0.11 0.14 0.06 38 1 0.04 -0.00 0.02 -0.11 -0.11 0.12 -0.05 -0.08 0.09 39 1 0.01 0.01 0.01 -0.22 0.00 0.01 -0.11 0.01 0.03 40 1 0.06 0.00 0.00 -0.18 -0.07 -0.17 -0.08 -0.04 -0.10 41 1 0.01 -0.01 -0.00 -0.07 -0.17 -0.05 -0.02 -0.12 -0.03 42 1 -0.43 0.29 -0.37 -0.02 0.02 -0.04 -0.08 0.11 -0.14 43 1 0.11 0.53 0.17 0.02 0.04 0.00 0.13 0.20 0.05 31 32 33 A A A Frequencies -- 455.3581 476.5721 480.8505 Red. masses -- 5.7400 1.3637 3.8237 Frc consts -- 0.7012 0.1825 0.5209 IR Inten -- 0.4123 21.0303 9.4540 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.05 -0.04 -0.01 0.01 -0.01 0.01 0.01 -0.00 2 9 0.00 -0.00 0.02 0.02 0.02 0.03 0.01 -0.02 -0.02 3 9 -0.01 -0.02 -0.02 -0.03 -0.03 -0.00 -0.02 0.03 0.03 4 8 0.00 -0.03 -0.03 -0.00 -0.01 -0.04 -0.06 0.02 -0.00 5 1 0.01 -0.06 0.00 0.02 -0.08 0.96 -0.09 0.18 -0.60 6 7 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.02 0.01 -0.00 7 7 0.02 -0.00 -0.01 -0.01 0.00 -0.00 -0.03 -0.01 0.00 8 7 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.01 -0.00 9 7 -0.10 -0.08 0.09 -0.00 -0.02 0.03 -0.01 -0.03 0.04 10 7 -0.09 0.00 -0.06 0.01 0.01 -0.00 -0.00 -0.00 -0.03 11 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 12 6 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.01 -0.01 13 6 -0.01 -0.00 0.01 0.00 -0.00 0.00 0.05 0.06 0.01 14 6 -0.01 -0.03 0.06 0.01 -0.02 0.01 0.05 -0.00 0.00 15 6 -0.05 -0.01 0.05 0.04 -0.01 -0.04 0.20 -0.05 -0.12 16 6 0.04 0.02 -0.04 -0.01 -0.00 0.02 -0.13 0.01 0.06 17 6 0.01 0.03 -0.02 0.03 0.02 0.00 -0.07 0.01 0.01 18 6 -0.05 0.04 -0.00 -0.00 0.02 -0.02 0.11 -0.00 -0.08 19 6 0.05 -0.01 -0.06 -0.05 0.01 0.01 -0.20 -0.03 0.17 20 6 -0.03 -0.01 -0.01 0.04 -0.01 -0.06 0.18 -0.06 -0.08 21 6 0.05 -0.02 0.10 -0.00 0.00 -0.00 -0.02 0.00 0.01 22 6 -0.12 -0.01 0.06 0.01 0.02 0.02 -0.01 -0.00 0.02 23 6 -0.13 -0.11 -0.04 0.02 -0.04 0.01 -0.02 -0.04 0.00 24 6 0.06 -0.09 0.09 0.00 -0.04 0.01 -0.01 -0.03 0.03 25 6 0.26 0.12 0.06 -0.02 0.02 -0.01 0.02 0.03 0.02 26 6 0.02 0.07 -0.04 -0.00 0.02 -0.01 0.00 0.02 0.00 27 6 -0.16 -0.02 -0.07 0.01 0.00 -0.01 -0.02 -0.00 -0.00 28 6 0.09 -0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 29 6 -0.17 0.04 0.00 0.01 0.01 0.01 -0.02 0.02 0.01 30 6 0.00 0.11 0.01 -0.01 0.02 -0.00 0.00 0.04 0.01 31 6 0.27 -0.05 0.05 -0.02 -0.02 0.00 0.03 -0.03 -0.01 32 1 -0.02 -0.00 -0.02 0.01 -0.00 0.00 0.02 0.02 0.01 33 1 0.03 0.00 -0.00 -0.01 0.00 0.00 -0.04 -0.02 -0.03 34 1 0.06 0.02 -0.09 -0.11 0.00 0.12 -0.29 0.01 0.07 35 1 -0.11 0.05 0.05 -0.03 -0.01 -0.01 0.31 0.03 -0.20 36 1 0.18 -0.01 0.09 -0.03 0.00 -0.04 -0.05 0.00 0.01 37 1 -0.17 -0.19 -0.15 0.05 -0.06 -0.02 -0.02 -0.06 -0.03 38 1 -0.13 0.07 -0.15 0.01 0.02 -0.03 -0.00 0.02 -0.03 39 1 -0.38 -0.07 -0.13 0.03 -0.00 -0.01 -0.04 -0.00 -0.00 40 1 -0.42 -0.01 0.03 0.03 0.01 0.03 -0.05 0.01 0.03 41 1 -0.18 0.12 -0.01 0.00 0.04 0.01 -0.01 0.03 0.00 42 1 -0.04 0.00 -0.00 -0.03 0.01 -0.02 -0.06 0.12 -0.13 43 1 0.02 0.02 0.00 0.03 0.03 0.00 0.16 0.20 0.05 34 35 36 A A A Frequencies -- 538.8733 541.3392 553.4502 Red. masses -- 5.9245 7.9077 6.5050 Frc consts -- 1.0136 1.3653 1.1740 IR Inten -- 195.1383 17.9988 6.7525 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.02 -0.05 -0.03 0.17 0.13 -0.08 -0.02 -0.01 2 9 -0.04 0.05 -0.04 -0.02 0.03 -0.02 0.02 0.01 0.02 3 9 0.05 -0.05 0.10 0.03 -0.03 0.05 0.00 0.02 0.00 4 8 0.06 -0.10 0.07 0.02 -0.05 0.04 0.05 0.00 -0.01 5 1 0.09 -0.26 -0.14 0.03 -0.10 -0.30 0.08 -0.16 -0.03 6 7 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 7 7 0.03 0.00 -0.00 0.01 0.00 0.00 0.03 0.00 -0.00 8 7 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 9 7 0.02 0.00 0.01 0.02 -0.07 0.02 -0.16 -0.01 -0.03 10 7 0.03 -0.04 -0.11 -0.06 0.11 0.24 -0.10 -0.01 -0.01 11 6 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.01 12 6 0.03 0.00 0.01 0.01 0.00 0.00 0.03 0.00 0.00 13 6 -0.13 -0.03 -0.03 -0.05 -0.01 -0.01 -0.13 -0.03 -0.02 14 6 -0.10 -0.03 -0.05 -0.04 -0.02 -0.02 -0.11 0.04 -0.05 15 6 -0.01 0.16 -0.08 -0.00 0.09 -0.04 -0.02 -0.01 -0.03 16 6 0.02 -0.06 0.09 0.01 -0.03 0.06 0.02 -0.04 -0.02 17 6 0.09 -0.14 0.02 0.04 -0.07 0.01 -0.02 -0.01 0.04 18 6 0.03 -0.15 0.04 0.01 -0.08 0.01 0.03 -0.02 0.03 19 6 -0.13 0.26 -0.06 -0.07 0.13 -0.04 -0.02 0.02 0.04 20 6 0.05 0.20 -0.15 0.03 0.10 -0.08 0.06 -0.00 -0.03 21 6 0.05 -0.06 -0.01 0.03 -0.05 -0.00 0.01 0.06 -0.01 22 6 -0.06 -0.03 -0.02 -0.05 -0.03 0.00 0.42 0.06 0.10 23 6 -0.01 0.03 -0.04 -0.01 -0.13 0.06 0.10 0.00 0.03 24 6 -0.01 0.03 0.04 0.02 -0.12 -0.07 -0.18 -0.02 -0.04 25 6 -0.02 0.03 0.09 0.05 -0.06 -0.21 -0.02 -0.01 -0.01 26 6 -0.02 -0.01 0.09 0.04 0.03 -0.21 0.11 0.01 0.02 27 6 -0.01 -0.02 0.09 0.03 0.05 -0.20 -0.10 -0.01 -0.03 28 6 0.01 -0.01 -0.03 -0.02 0.03 0.07 -0.13 -0.01 -0.03 29 6 -0.01 0.06 0.05 0.04 -0.12 -0.12 -0.09 -0.01 -0.02 30 6 -0.02 0.05 0.06 0.05 -0.10 -0.15 0.11 0.01 0.02 31 6 0.01 -0.02 -0.11 -0.05 0.01 0.24 0.27 0.04 0.06 32 1 -0.03 -0.01 -0.01 -0.01 -0.00 -0.00 -0.03 -0.01 -0.01 33 1 0.07 0.01 0.01 0.03 0.00 0.00 0.06 0.00 0.01 34 1 0.06 -0.06 0.31 0.04 -0.02 0.14 0.04 -0.04 -0.01 35 1 -0.10 -0.39 -0.03 -0.06 -0.21 -0.02 0.11 -0.04 -0.04 36 1 0.32 -0.05 0.04 0.17 -0.04 0.04 -0.33 0.05 -0.08 37 1 0.04 0.03 -0.03 0.01 -0.17 0.00 0.27 0.02 0.07 38 1 -0.02 -0.00 0.05 0.03 0.02 -0.13 0.28 0.03 0.06 39 1 -0.03 0.04 0.14 0.07 -0.09 -0.31 0.00 -0.00 -0.01 40 1 -0.03 0.04 0.13 0.06 -0.08 -0.29 0.02 -0.00 -0.01 41 1 -0.03 0.03 0.04 0.03 -0.05 -0.11 0.27 0.03 0.05 42 1 -0.14 -0.04 0.03 -0.07 -0.01 -0.00 -0.03 -0.08 0.09 43 1 -0.17 -0.05 -0.01 -0.06 -0.00 -0.00 -0.27 -0.14 -0.02 37 38 39 A A A Frequencies -- 563.2018 570.9341 574.5706 Red. masses -- 4.0531 6.9938 3.5200 Frc consts -- 0.7575 1.3432 0.6847 IR Inten -- 22.0049 2.5564 18.4623 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.06 0.01 -0.00 0.05 -0.00 0.01 0.02 -0.00 2 9 -0.02 -0.01 0.06 -0.01 0.00 0.00 -0.04 -0.01 -0.01 3 9 -0.05 0.05 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 4 8 0.07 0.06 -0.04 -0.01 0.00 -0.00 -0.04 -0.01 0.01 5 1 0.11 -0.14 -0.18 -0.01 0.03 -0.02 -0.06 0.13 -0.06 6 7 -0.02 -0.01 -0.02 0.00 0.00 -0.00 0.02 0.00 0.01 7 7 0.05 -0.00 -0.01 -0.00 -0.00 -0.00 -0.03 -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 0.04 0.01 0.02 -0.04 0.00 0.08 -0.00 0.00 10 7 0.01 0.01 0.03 -0.01 -0.14 0.06 -0.07 0.00 -0.04 11 6 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 0.01 0.00 0.01 12 6 0.05 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.00 0.00 13 6 -0.13 -0.03 -0.00 0.02 0.01 0.01 0.10 0.02 0.01 14 6 -0.12 0.06 0.01 0.02 -0.00 0.02 0.08 -0.02 0.01 15 6 -0.09 -0.06 0.03 -0.01 0.00 0.02 -0.01 0.01 0.04 16 6 -0.08 -0.01 -0.01 -0.02 0.02 0.01 -0.07 0.03 0.04 17 6 0.22 0.01 -0.15 0.06 -0.00 -0.04 0.15 -0.01 -0.12 18 6 -0.00 0.04 0.06 -0.02 0.00 -0.00 -0.04 0.01 0.01 19 6 -0.02 -0.06 0.10 -0.01 -0.01 -0.00 0.02 0.00 -0.02 20 6 0.19 -0.10 -0.08 0.01 -0.00 -0.01 -0.02 0.01 0.00 21 6 0.04 0.10 0.06 -0.01 -0.03 0.01 -0.02 -0.04 -0.03 22 6 -0.07 0.05 -0.00 -0.01 -0.04 0.00 -0.10 -0.04 -0.03 23 6 -0.01 0.02 -0.01 0.01 -0.04 0.02 0.02 0.01 0.01 24 6 0.02 0.02 -0.01 -0.00 -0.03 0.00 0.01 0.00 0.00 25 6 0.02 -0.01 -0.01 -0.03 0.12 -0.06 -0.14 -0.03 -0.01 26 6 -0.01 -0.01 -0.02 0.00 0.12 -0.03 0.03 -0.01 0.02 27 6 0.02 0.01 -0.02 -0.01 -0.21 0.11 -0.02 0.02 -0.01 28 6 0.03 0.01 0.01 -0.03 -0.17 0.06 -0.19 -0.00 -0.05 29 6 0.01 -0.01 -0.01 0.01 -0.24 0.04 -0.03 0.04 -0.00 30 6 -0.01 -0.02 -0.01 0.02 0.10 -0.07 0.05 -0.00 0.03 31 6 -0.05 0.00 0.01 0.03 0.52 -0.17 0.22 -0.05 0.06 32 1 -0.04 -0.01 -0.02 0.00 0.00 -0.00 0.02 0.00 0.01 33 1 0.10 0.00 0.00 -0.01 -0.00 -0.00 -0.07 -0.00 -0.00 34 1 -0.39 -0.01 0.08 -0.08 0.02 0.04 -0.22 0.03 0.12 35 1 -0.34 0.10 0.35 -0.12 0.01 0.07 -0.32 0.02 0.22 36 1 0.26 0.11 0.12 -0.02 -0.03 0.04 0.02 -0.04 -0.01 37 1 -0.02 0.05 0.03 0.00 -0.07 -0.03 -0.07 -0.00 -0.02 38 1 -0.06 -0.02 -0.02 0.11 0.16 -0.21 0.37 0.02 0.12 39 1 -0.02 -0.01 -0.04 0.10 -0.35 0.00 0.29 0.09 0.08 40 1 -0.02 -0.01 -0.04 0.04 -0.27 0.23 0.27 0.07 0.04 41 1 -0.06 -0.02 -0.02 0.04 0.26 0.07 0.37 0.01 0.08 42 1 0.02 -0.10 0.13 0.01 0.01 -0.01 0.04 0.05 -0.06 43 1 -0.30 -0.18 -0.03 0.04 0.02 0.01 0.18 0.09 0.01 40 41 42 A A A Frequencies -- 580.9614 597.3323 630.1507 Red. masses -- 3.7067 7.3864 8.4982 Frc consts -- 0.7371 1.5528 1.9882 IR Inten -- 8.6381 37.3584 113.9139 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.06 0.00 0.01 -0.10 -0.08 0.01 -0.21 -0.00 2 9 -0.04 -0.02 -0.01 -0.02 0.09 -0.02 -0.04 -0.09 -0.06 3 9 -0.00 -0.01 0.01 0.03 -0.09 0.07 0.01 0.02 -0.02 4 8 -0.05 -0.02 0.03 -0.03 -0.06 -0.05 -0.03 -0.11 -0.04 5 1 -0.08 0.15 -0.15 -0.04 0.00 -0.12 -0.05 -0.01 -0.07 6 7 0.02 0.01 0.02 -0.01 -0.01 -0.04 0.04 -0.00 0.01 7 7 -0.05 0.00 0.01 0.04 -0.01 -0.03 -0.07 0.01 -0.02 8 7 0.01 -0.00 -0.00 -0.03 0.00 0.00 0.06 0.00 0.01 9 7 -0.08 -0.06 -0.05 -0.06 0.18 0.06 -0.07 0.14 0.21 10 7 0.05 0.00 -0.02 -0.01 0.02 0.07 -0.01 0.02 0.06 11 6 0.01 0.01 0.02 -0.00 -0.01 -0.04 0.02 -0.00 -0.00 12 6 -0.04 -0.00 0.01 0.04 0.01 -0.03 -0.07 0.01 -0.01 13 6 0.10 0.02 -0.01 0.05 0.02 0.09 0.10 -0.00 0.03 14 6 0.09 -0.02 -0.03 0.03 -0.06 0.21 0.07 -0.09 -0.01 15 6 -0.02 0.01 0.03 0.04 0.08 0.18 0.07 -0.02 -0.11 16 6 -0.08 0.02 0.05 0.08 0.16 0.11 -0.08 -0.07 -0.01 17 6 0.19 -0.03 -0.14 0.05 0.00 -0.02 0.01 -0.05 -0.05 18 6 -0.04 0.00 0.04 -0.13 -0.04 -0.19 0.06 0.01 0.14 19 6 0.03 0.04 -0.03 -0.14 -0.15 -0.12 0.10 0.28 -0.00 20 6 -0.03 0.03 0.00 0.06 0.05 -0.08 -0.15 0.07 0.05 21 6 -0.02 -0.04 -0.07 -0.09 -0.09 0.18 -0.03 0.18 -0.02 22 6 0.22 -0.04 0.02 0.07 0.01 0.19 -0.03 0.35 0.13 23 6 0.01 -0.02 0.02 0.02 0.13 -0.07 0.02 -0.04 -0.05 24 6 -0.04 -0.02 -0.00 -0.02 0.10 -0.03 -0.00 -0.04 0.05 25 6 0.09 0.01 0.04 0.03 -0.03 -0.03 0.01 0.02 -0.04 26 6 -0.01 0.00 0.03 0.02 -0.04 -0.07 0.01 0.04 -0.07 27 6 -0.01 0.00 0.02 0.01 0.01 -0.08 0.01 -0.02 -0.06 28 6 0.12 0.02 0.02 0.02 0.02 0.01 0.00 -0.02 0.01 29 6 -0.00 0.02 0.01 0.01 -0.02 -0.03 0.01 -0.05 -0.04 30 6 -0.03 0.01 0.01 0.01 -0.05 -0.02 0.01 0.03 -0.07 31 6 -0.11 -0.05 -0.04 -0.03 0.05 0.04 -0.02 0.04 0.04 32 1 0.03 0.01 0.02 -0.02 -0.00 -0.04 0.03 -0.00 -0.00 33 1 -0.10 0.00 0.01 0.08 -0.01 -0.05 -0.20 0.01 -0.03 34 1 -0.26 0.02 0.15 0.07 0.16 0.15 -0.14 -0.08 0.04 35 1 -0.37 -0.00 0.27 -0.20 -0.12 -0.19 0.01 -0.02 0.16 36 1 -0.33 -0.06 -0.13 -0.34 -0.10 0.07 0.08 0.22 -0.33 37 1 0.08 -0.05 -0.00 -0.02 0.22 0.05 -0.04 0.01 0.03 38 1 -0.24 -0.03 -0.02 -0.02 -0.05 -0.05 0.02 0.04 -0.11 39 1 -0.24 -0.00 -0.01 -0.02 -0.02 -0.11 0.03 -0.08 -0.11 40 1 -0.21 -0.01 -0.02 -0.02 -0.02 -0.10 0.01 -0.05 -0.04 41 1 -0.23 -0.03 -0.04 -0.02 -0.06 -0.03 -0.00 0.06 -0.04 42 1 0.03 0.05 -0.08 -0.07 0.08 -0.01 -0.07 0.07 -0.08 43 1 0.17 0.09 0.01 0.23 0.15 0.07 0.27 0.16 0.06 43 44 45 A A A Frequencies -- 651.1334 660.7332 662.5236 Red. masses -- 6.8527 3.7655 3.3924 Frc consts -- 1.7118 0.9685 0.8773 IR Inten -- 370.9306 36.4068 1.1474 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.05 -0.06 0.00 0.00 0.00 -0.00 0.01 0.00 2 9 -0.06 -0.13 -0.08 0.02 0.03 0.02 0.00 0.00 0.00 3 9 -0.06 0.03 -0.08 0.01 0.00 0.01 -0.00 0.00 0.01 4 8 -0.01 0.06 -0.01 0.01 0.01 0.01 0.00 -0.01 0.00 5 1 -0.02 0.09 0.29 0.03 -0.08 0.01 0.01 -0.03 -0.03 6 7 0.01 -0.01 -0.03 0.11 -0.01 -0.02 0.07 -0.00 0.00 7 7 0.02 -0.01 -0.02 -0.15 -0.01 -0.06 -0.10 0.00 -0.03 8 7 -0.03 0.00 0.01 0.24 0.00 0.06 0.16 0.00 0.03 9 7 0.03 0.05 0.01 0.12 0.01 0.03 -0.15 -0.03 -0.03 10 7 -0.01 -0.01 0.04 0.00 -0.01 0.00 -0.00 -0.01 0.00 11 6 -0.00 -0.01 -0.02 0.03 -0.01 -0.03 0.01 -0.00 -0.01 12 6 0.01 -0.00 -0.02 -0.17 0.01 -0.06 -0.11 0.00 -0.03 13 6 0.07 0.03 0.08 -0.02 0.01 0.05 -0.02 -0.00 0.00 14 6 0.01 0.03 0.10 -0.05 0.02 -0.02 -0.02 0.00 -0.02 15 6 -0.08 -0.04 0.00 -0.01 0.01 0.00 -0.07 0.01 0.05 16 6 -0.01 -0.10 -0.08 0.01 0.01 0.00 0.03 -0.00 -0.01 17 6 -0.07 -0.02 -0.02 0.01 0.01 0.01 -0.02 -0.00 0.02 18 6 0.14 0.06 0.17 -0.02 -0.01 -0.03 0.01 -0.01 -0.01 19 6 0.06 0.28 0.12 -0.01 -0.07 -0.01 -0.03 0.00 0.01 20 6 0.06 -0.03 -0.06 0.01 -0.00 0.01 0.06 -0.00 -0.04 21 6 -0.04 -0.21 0.16 -0.02 0.00 -0.01 0.04 0.01 0.01 22 6 0.00 -0.21 0.11 -0.06 -0.01 -0.02 0.06 0.00 0.01 23 6 0.00 0.09 -0.03 0.01 -0.01 0.01 -0.01 -0.01 -0.00 24 6 -0.06 0.08 -0.02 -0.19 -0.02 -0.04 0.25 0.01 0.06 25 6 0.01 -0.04 0.01 0.01 -0.01 0.00 -0.01 -0.01 0.00 26 6 0.05 -0.13 -0.09 0.07 -0.03 -0.01 -0.06 -0.06 -0.05 27 6 0.02 0.01 -0.14 -0.03 0.00 -0.04 0.05 0.01 -0.04 28 6 0.01 0.03 -0.01 0.04 0.01 0.01 -0.05 0.01 -0.02 29 6 -0.03 0.07 0.05 -0.04 0.02 0.02 0.02 0.05 0.05 30 6 -0.01 -0.05 0.11 0.03 -0.01 0.05 -0.06 -0.02 0.05 31 6 -0.01 0.11 -0.02 -0.00 0.03 -0.01 -0.00 0.05 -0.02 32 1 -0.02 0.00 -0.02 0.01 -0.00 -0.03 0.00 -0.00 -0.01 33 1 0.04 -0.02 -0.04 -0.53 -0.00 -0.14 -0.35 0.00 -0.07 34 1 0.00 -0.10 -0.09 0.01 0.01 0.01 0.09 -0.00 -0.04 35 1 0.20 0.12 0.15 -0.02 -0.02 -0.04 0.02 -0.01 -0.02 36 1 -0.14 -0.23 0.32 0.20 0.01 0.07 -0.15 0.00 -0.03 37 1 0.18 0.11 0.01 0.53 0.02 0.11 -0.67 -0.07 -0.16 38 1 0.00 -0.14 -0.06 -0.08 -0.05 -0.03 0.12 -0.03 -0.00 39 1 -0.03 0.02 -0.14 -0.18 -0.01 -0.07 0.24 0.04 0.00 40 1 -0.06 0.08 -0.01 -0.17 0.01 -0.02 0.20 0.07 0.08 41 1 -0.03 -0.09 0.08 -0.07 -0.02 0.03 0.07 -0.01 0.07 42 1 0.12 0.02 0.07 -0.02 0.00 0.11 -0.02 -0.01 0.05 43 1 0.09 -0.02 0.03 -0.12 -0.00 0.12 -0.08 -0.01 0.05 46 47 48 A A A Frequencies -- 663.2148 689.4256 692.0267 Red. masses -- 7.0239 5.4549 3.7169 Frc consts -- 1.8203 1.5276 1.0488 IR Inten -- 44.3547 22.7016 22.3588 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.03 0.01 0.02 -0.04 -0.00 -0.00 0.00 2 9 0.02 0.04 0.03 0.03 0.02 0.04 -0.00 -0.00 -0.00 3 9 0.03 -0.01 0.02 0.03 0.01 -0.02 -0.00 -0.00 0.00 4 8 0.00 -0.02 0.00 0.03 0.05 0.01 -0.00 -0.01 -0.00 5 1 -0.00 -0.01 -0.11 0.06 -0.09 -0.03 -0.01 0.01 0.00 6 7 -0.06 0.01 0.02 0.05 -0.02 -0.05 0.26 0.00 0.06 7 7 0.07 0.01 0.03 0.02 -0.01 -0.04 0.22 0.01 0.04 8 7 -0.11 -0.00 -0.03 0.02 0.01 0.04 -0.07 -0.00 -0.02 9 7 0.02 -0.06 0.03 -0.07 0.02 -0.02 0.01 -0.00 0.00 10 7 0.01 -0.05 0.01 -0.01 0.01 0.01 0.00 -0.00 -0.00 11 6 -0.01 0.01 0.02 -0.03 -0.01 -0.05 -0.27 0.00 -0.04 12 6 0.08 -0.00 0.03 -0.02 0.01 -0.05 -0.12 0.00 -0.00 13 6 -0.03 -0.02 -0.05 -0.13 0.01 0.11 0.01 -0.01 -0.02 14 6 0.01 -0.01 -0.04 -0.09 0.04 0.02 0.01 -0.00 0.00 15 6 0.10 0.01 -0.07 0.28 -0.02 -0.26 -0.01 0.00 0.02 16 6 -0.03 0.02 0.04 -0.09 -0.02 0.03 0.01 0.00 -0.00 17 6 0.04 0.00 -0.01 0.09 0.00 -0.04 -0.01 -0.00 0.00 18 6 -0.06 -0.02 -0.04 -0.07 -0.01 0.05 0.00 0.00 -0.01 19 6 0.01 -0.09 -0.05 0.08 -0.06 -0.05 -0.01 0.00 0.00 20 6 -0.09 0.02 0.07 -0.22 0.03 0.17 0.01 -0.00 -0.01 21 6 0.01 0.09 -0.07 0.01 -0.09 0.11 -0.00 0.01 -0.01 22 6 -0.01 0.09 -0.04 0.04 -0.12 0.07 -0.00 0.01 -0.01 23 6 0.01 -0.09 0.02 -0.02 0.06 -0.01 0.00 -0.01 0.00 24 6 -0.02 -0.06 0.01 0.07 0.05 0.02 -0.01 -0.01 -0.00 25 6 0.01 -0.06 0.02 0.01 0.00 0.01 -0.00 -0.00 -0.00 26 6 0.07 -0.22 -0.17 -0.03 -0.00 -0.00 0.00 0.00 0.00 27 6 0.05 0.03 -0.26 0.01 -0.00 0.01 -0.00 0.00 -0.00 28 6 0.01 0.05 -0.02 -0.02 -0.00 -0.01 0.00 0.00 0.00 29 6 -0.07 0.19 0.20 0.02 -0.02 -0.03 -0.00 0.00 0.00 30 6 -0.05 -0.06 0.30 -0.01 -0.01 -0.04 0.00 0.00 0.00 31 6 -0.01 0.23 -0.10 -0.00 -0.01 0.02 0.00 0.00 -0.00 32 1 0.01 -0.00 0.02 -0.10 -0.00 -0.06 -0.79 -0.00 -0.12 33 1 0.25 0.01 0.08 -0.07 -0.01 -0.09 -0.36 0.02 -0.02 34 1 -0.11 0.03 0.07 -0.49 -0.01 0.22 0.03 0.00 -0.01 35 1 -0.08 -0.04 -0.03 0.05 -0.01 -0.04 -0.01 0.00 0.00 36 1 0.10 0.11 -0.13 0.17 -0.10 0.30 -0.02 0.01 -0.03 37 1 0.04 -0.14 -0.04 -0.16 0.07 -0.02 0.02 -0.01 0.00 38 1 0.04 -0.23 -0.11 0.03 0.01 0.00 -0.00 -0.00 0.00 39 1 0.02 0.06 -0.24 0.08 0.00 0.02 -0.01 0.00 -0.00 40 1 -0.08 0.20 0.15 0.08 -0.01 -0.02 -0.01 0.00 0.00 41 1 -0.06 -0.08 0.28 0.02 -0.01 -0.04 -0.00 0.00 0.00 42 1 -0.05 -0.01 -0.08 -0.11 -0.00 0.16 0.02 -0.01 -0.05 43 1 0.01 0.01 -0.06 -0.20 -0.03 0.12 0.02 -0.00 -0.03 49 50 51 A A A Frequencies -- 727.2943 742.3145 766.8364 Red. masses -- 2.0310 6.0836 2.7862 Frc consts -- 0.6330 1.9751 0.9653 IR Inten -- 27.7260 96.7906 27.0307 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.02 0.03 0.06 0.00 0.00 0.00 2 9 -0.00 0.00 0.00 -0.05 -0.05 -0.08 0.00 0.00 0.00 3 9 -0.00 0.00 0.00 -0.04 -0.05 -0.04 0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 -0.01 -0.08 -0.08 -0.00 0.00 0.00 5 1 -0.00 0.00 -0.02 0.00 -0.14 -0.03 -0.00 0.00 -0.02 6 7 -0.00 0.00 0.00 0.01 -0.04 -0.12 0.00 -0.00 -0.00 7 7 0.00 0.00 0.00 0.03 -0.03 -0.09 0.00 -0.00 -0.00 8 7 -0.00 -0.00 -0.00 -0.07 0.02 0.09 -0.00 0.00 0.00 9 7 -0.02 -0.00 -0.00 0.03 -0.11 -0.14 -0.05 -0.01 -0.01 10 7 -0.01 -0.00 -0.00 0.01 -0.02 -0.06 0.01 0.00 0.00 11 6 -0.00 0.00 0.00 0.01 -0.04 -0.11 0.00 -0.00 -0.00 12 6 0.00 -0.00 0.00 0.02 0.05 -0.08 0.00 0.00 -0.00 13 6 0.01 0.00 -0.00 -0.03 0.04 0.35 0.00 0.00 0.01 14 6 0.00 -0.00 -0.00 -0.02 -0.06 0.16 0.00 -0.00 0.00 15 6 -0.01 0.00 0.01 0.06 0.01 0.10 -0.01 -0.00 0.00 16 6 0.00 0.00 0.00 0.04 0.08 0.06 -0.00 -0.00 -0.00 17 6 -0.00 0.00 0.00 -0.02 -0.01 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 -0.00 0.04 0.02 0.03 0.00 -0.00 -0.00 19 6 -0.00 -0.00 -0.00 0.02 0.08 0.02 -0.00 -0.00 -0.00 20 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 0.00 -0.00 -0.00 21 6 -0.01 0.00 -0.01 -0.02 0.22 -0.00 -0.01 -0.00 -0.01 22 6 0.03 0.01 0.01 0.06 0.03 -0.13 0.03 0.00 0.01 23 6 -0.15 -0.01 -0.03 0.01 -0.04 0.01 -0.16 -0.01 -0.03 24 6 0.05 0.00 0.01 0.02 -0.02 -0.08 0.18 0.01 0.04 25 6 0.12 0.01 0.02 0.02 -0.02 -0.04 -0.18 -0.02 -0.04 26 6 -0.07 -0.01 -0.02 -0.02 0.05 0.04 0.06 0.01 0.01 27 6 0.08 0.01 0.01 -0.01 0.04 0.04 -0.09 -0.01 -0.02 28 6 -0.15 -0.02 -0.03 -0.01 0.01 0.02 0.17 0.02 0.04 29 6 0.08 0.01 0.02 -0.01 -0.01 0.05 -0.10 -0.01 -0.02 30 6 -0.09 -0.01 -0.02 -0.01 -0.04 0.06 0.05 0.01 0.01 31 6 0.04 0.01 0.01 0.01 -0.02 -0.04 -0.05 -0.01 -0.01 32 1 0.00 0.00 0.00 -0.02 -0.00 -0.10 -0.00 0.00 -0.00 33 1 0.00 -0.00 0.00 0.12 -0.02 -0.18 0.01 -0.00 -0.00 34 1 0.01 0.00 -0.01 0.12 0.07 0.07 0.01 -0.00 -0.01 35 1 -0.01 0.00 0.00 -0.01 0.05 0.08 -0.01 -0.00 0.00 36 1 0.04 0.00 -0.00 0.26 0.24 -0.01 0.07 0.00 0.01 37 1 0.84 0.05 0.19 -0.04 -0.06 -0.02 0.70 0.05 0.16 38 1 -0.18 -0.02 -0.04 -0.04 0.03 0.11 0.37 0.04 0.08 39 1 0.20 0.02 0.04 -0.01 0.05 0.05 -0.04 -0.01 -0.01 40 1 0.24 0.03 0.05 0.00 -0.00 0.04 -0.02 -0.00 -0.00 41 1 -0.13 -0.01 -0.02 -0.03 0.01 0.10 0.39 0.05 0.08 42 1 0.01 0.00 -0.01 -0.20 0.10 0.29 0.00 0.00 0.01 43 1 0.01 0.00 -0.00 0.10 0.16 0.37 0.01 0.00 0.01 52 53 54 A A A Frequencies -- 776.3929 789.1234 808.2547 Red. masses -- 6.0172 6.7021 2.7598 Frc consts -- 2.1370 2.4590 1.0623 IR Inten -- 30.1136 15.5945 74.3296 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.01 0.00 0.03 0.00 -0.01 -0.00 2 9 -0.08 -0.06 -0.12 0.00 0.00 0.01 0.00 0.01 0.00 3 9 -0.14 -0.15 -0.17 0.00 0.00 -0.00 -0.05 -0.04 -0.05 4 8 0.02 0.01 0.00 0.00 0.04 0.01 0.01 0.07 0.06 5 1 0.04 -0.08 -0.05 0.01 0.03 -0.01 0.00 0.11 0.06 6 7 -0.01 0.01 0.06 -0.00 0.01 0.02 0.01 -0.01 -0.03 7 7 -0.02 0.03 0.02 -0.01 0.01 0.01 0.01 -0.02 -0.01 8 7 0.09 -0.01 -0.04 0.02 -0.00 -0.02 -0.04 0.01 0.03 9 7 0.02 -0.01 0.00 -0.02 0.15 0.03 -0.04 0.07 0.05 10 7 -0.00 0.00 0.01 0.05 -0.07 -0.18 -0.00 0.00 0.01 11 6 -0.00 0.02 0.05 -0.00 0.01 0.02 0.00 -0.01 -0.02 12 6 -0.00 -0.02 0.04 -0.00 -0.01 0.01 -0.02 0.01 -0.03 13 6 -0.14 -0.08 -0.21 -0.00 -0.00 -0.06 0.00 0.06 0.10 14 6 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.11 15 6 0.20 0.10 0.10 0.00 0.00 -0.02 -0.01 0.06 -0.01 16 6 0.11 0.27 0.15 0.00 -0.01 -0.01 -0.02 0.08 0.04 17 6 -0.01 -0.03 -0.01 0.01 0.00 -0.01 -0.02 -0.01 0.00 18 6 0.07 -0.02 0.13 -0.02 -0.00 0.02 0.08 -0.02 0.00 19 6 0.07 -0.03 0.08 0.00 -0.00 0.00 0.01 -0.07 0.04 20 6 -0.00 -0.02 0.04 -0.00 0.00 0.01 0.02 0.00 0.01 21 6 0.02 0.03 0.03 0.00 -0.11 0.04 -0.05 -0.18 -0.14 22 6 -0.03 -0.01 -0.01 -0.02 0.03 0.08 0.04 0.07 0.04 23 6 -0.01 0.01 -0.00 0.02 -0.10 -0.04 0.02 -0.04 -0.01 24 6 0.00 0.01 0.00 0.04 -0.05 -0.14 0.00 -0.03 0.01 25 6 -0.01 0.00 0.00 0.04 -0.07 -0.19 0.01 0.00 0.01 26 6 0.01 -0.01 0.00 -0.03 0.31 0.01 -0.00 -0.00 -0.01 27 6 -0.00 -0.01 -0.00 -0.03 0.24 -0.01 0.00 -0.01 -0.00 28 6 0.01 -0.00 -0.00 -0.03 0.04 0.11 -0.00 -0.00 -0.00 29 6 -0.00 0.00 -0.01 -0.01 -0.19 0.15 0.00 0.01 -0.00 30 6 0.00 0.00 -0.01 -0.02 -0.21 0.20 -0.00 0.02 -0.01 31 6 -0.00 0.00 0.00 0.03 -0.05 -0.13 -0.00 0.00 0.00 32 1 0.02 -0.02 0.03 0.01 0.00 0.01 -0.00 0.01 -0.01 33 1 -0.16 0.02 0.08 -0.04 -0.00 0.02 0.20 -0.02 -0.04 34 1 0.09 0.28 0.42 -0.11 -0.01 0.04 0.39 0.07 -0.07 35 1 0.19 0.14 0.14 0.10 -0.01 -0.07 -0.23 0.06 0.28 36 1 -0.31 0.01 0.01 -0.10 -0.11 0.03 0.62 -0.14 -0.10 37 1 0.10 0.01 0.02 -0.02 -0.02 0.07 -0.10 -0.05 -0.04 38 1 0.01 -0.01 -0.00 -0.11 0.26 0.29 0.02 0.00 -0.02 39 1 -0.01 -0.00 0.00 0.00 0.10 -0.13 0.02 -0.01 -0.00 40 1 0.00 0.00 -0.00 0.02 -0.17 -0.02 -0.01 0.01 0.01 41 1 0.02 -0.00 -0.01 -0.10 0.08 0.43 -0.02 0.01 -0.01 42 1 -0.17 -0.07 -0.20 0.04 -0.02 -0.04 0.07 0.02 0.17 43 1 -0.12 -0.01 -0.16 -0.03 -0.04 -0.07 -0.12 -0.05 0.10 55 56 57 A A A Frequencies -- 829.9193 832.3569 838.9717 Red. masses -- 1.4641 1.4882 1.4664 Frc consts -- 0.5941 0.6075 0.6081 IR Inten -- 39.5677 4.4529 16.2114 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 2 9 -0.01 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 3 9 -0.01 -0.00 -0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 4 8 -0.00 0.01 0.01 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 5 1 -0.00 0.02 -0.01 0.00 0.00 0.01 0.00 -0.05 -0.01 6 7 0.03 -0.00 -0.00 0.03 0.00 0.01 0.00 0.00 0.01 7 7 0.01 -0.01 -0.00 0.01 0.01 -0.00 -0.00 0.01 0.00 8 7 0.01 0.00 0.01 0.04 -0.00 0.00 0.01 -0.00 -0.01 9 7 -0.00 0.01 0.01 0.01 -0.01 -0.00 0.00 -0.01 -0.01 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 11 6 -0.01 -0.00 -0.01 -0.01 0.00 0.00 -0.00 0.01 0.01 12 6 -0.11 0.00 -0.02 -0.13 0.00 -0.02 -0.02 -0.01 0.00 13 6 0.02 0.02 0.02 -0.04 -0.02 -0.02 0.03 -0.00 -0.03 14 6 -0.01 -0.00 -0.02 0.01 -0.00 0.00 -0.02 0.00 0.02 15 6 -0.02 0.01 0.02 0.03 -0.01 -0.02 -0.00 0.00 0.00 16 6 0.03 0.02 -0.01 -0.03 -0.02 0.01 0.03 0.00 -0.02 17 6 0.05 -0.00 -0.03 -0.03 0.00 0.02 -0.02 0.00 0.01 18 6 -0.10 -0.01 0.07 0.08 0.01 -0.06 0.01 -0.00 -0.01 19 6 0.01 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 20 6 0.02 -0.01 -0.01 -0.02 0.01 0.01 -0.00 0.00 0.00 21 6 0.02 -0.03 -0.03 0.04 0.03 0.04 -0.06 0.02 0.00 22 6 -0.01 0.02 -0.01 -0.02 -0.02 0.00 0.02 -0.01 0.01 23 6 0.00 -0.02 -0.01 -0.01 0.01 0.01 0.01 0.01 0.01 24 6 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.04 0.00 -0.01 25 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.07 0.01 0.01 26 6 0.00 -0.01 0.00 0.01 0.01 -0.00 -0.11 -0.01 -0.02 27 6 0.00 -0.01 0.01 0.00 0.01 -0.00 -0.08 -0.00 -0.02 28 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 0.01 0.01 29 6 -0.00 0.01 -0.00 -0.00 -0.01 0.00 0.03 -0.00 0.01 30 6 -0.00 0.01 -0.01 -0.00 -0.01 0.00 0.02 -0.00 0.01 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.00 -0.01 32 1 0.06 0.00 0.01 0.07 -0.01 0.01 0.02 -0.00 0.01 33 1 0.65 -0.03 0.06 0.72 -0.02 0.10 0.11 -0.00 0.03 34 1 -0.19 0.02 0.12 0.16 -0.02 -0.11 -0.17 0.01 0.09 35 1 0.55 -0.03 -0.41 -0.44 0.02 0.32 -0.06 -0.00 0.05 36 1 -0.03 -0.02 -0.08 -0.27 0.01 0.01 0.27 0.03 0.09 37 1 0.01 -0.02 -0.02 0.03 0.02 0.03 -0.00 0.02 0.02 38 1 -0.00 -0.01 -0.01 -0.04 0.00 0.00 0.62 0.08 0.13 39 1 -0.01 -0.00 0.01 -0.03 -0.00 -0.02 0.56 0.07 0.12 40 1 -0.00 0.01 0.01 0.01 -0.01 -0.01 -0.16 -0.02 -0.04 41 1 0.00 0.01 -0.01 0.01 -0.00 0.01 -0.18 -0.02 -0.03 42 1 0.05 0.01 0.05 -0.07 -0.01 -0.02 0.04 -0.00 -0.06 43 1 -0.03 -0.02 0.02 -0.01 0.02 0.01 0.05 0.00 -0.04 58 59 60 A A A Frequencies -- 841.0562 847.4097 863.2315 Red. masses -- 1.5844 1.6430 1.5337 Frc consts -- 0.6603 0.6951 0.6734 IR Inten -- 1.3848 56.6777 24.0579 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 -0.00 2 9 0.01 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 0.00 3 9 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 8 -0.01 -0.02 -0.01 -0.00 -0.03 -0.02 -0.00 -0.00 0.00 5 1 0.01 -0.09 -0.03 0.01 -0.09 0.06 -0.00 -0.00 0.00 6 7 0.00 0.01 0.02 0.00 0.01 0.03 -0.00 0.00 -0.00 7 7 -0.00 0.01 0.01 -0.00 0.01 0.01 0.00 -0.00 0.00 8 7 0.02 -0.01 -0.02 0.03 -0.01 -0.02 -0.00 0.00 0.00 9 7 -0.02 -0.02 -0.02 -0.01 -0.03 -0.02 0.01 0.00 0.00 10 7 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 11 6 -0.00 0.01 0.01 -0.00 0.01 0.01 0.00 0.00 -0.00 12 6 -0.03 -0.01 0.01 -0.02 -0.01 0.01 0.00 -0.00 -0.00 13 6 0.06 -0.00 -0.05 0.04 -0.02 -0.06 0.00 0.00 0.00 14 6 -0.04 0.01 0.04 -0.03 0.01 0.04 -0.00 0.00 -0.00 15 6 -0.01 0.01 0.01 0.02 -0.00 -0.03 -0.00 0.00 -0.00 16 6 0.08 0.01 -0.05 -0.11 -0.00 0.07 -0.00 0.00 -0.00 17 6 -0.05 -0.00 0.03 0.06 0.00 -0.04 0.00 -0.00 -0.00 18 6 0.03 -0.01 -0.01 -0.04 0.01 0.02 0.00 -0.00 0.00 19 6 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 20 6 -0.01 0.01 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 21 6 -0.11 0.03 -0.01 -0.09 0.05 0.03 -0.00 -0.00 -0.00 22 6 0.05 -0.01 0.01 0.03 -0.03 0.01 -0.00 0.00 -0.00 23 6 -0.00 0.02 0.01 -0.00 0.03 0.02 0.02 -0.00 0.01 24 6 0.02 0.01 0.01 0.00 0.01 0.01 -0.07 -0.01 -0.01 25 6 -0.03 -0.00 -0.01 -0.00 -0.00 -0.00 0.11 0.01 0.02 26 6 0.05 0.01 0.01 0.01 0.01 -0.00 -0.02 -0.00 -0.01 27 6 0.04 0.01 0.01 0.01 0.01 -0.01 -0.01 0.00 -0.00 28 6 -0.02 -0.00 -0.00 -0.01 0.00 0.00 0.07 0.01 0.02 29 6 -0.01 -0.01 -0.00 0.00 -0.02 0.00 -0.11 -0.01 -0.02 30 6 -0.01 -0.01 0.00 -0.00 -0.02 0.01 -0.10 -0.01 -0.02 31 6 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.00 -0.01 32 1 0.03 -0.01 0.01 0.02 -0.01 0.01 -0.00 0.00 -0.00 33 1 0.14 -0.01 0.05 0.08 -0.00 0.05 0.00 -0.00 -0.00 34 1 -0.48 0.02 0.26 0.71 -0.02 -0.35 0.00 0.00 0.00 35 1 -0.13 -0.01 0.11 0.21 0.02 -0.15 0.00 0.00 0.00 36 1 0.56 0.05 0.16 0.39 0.06 0.19 0.00 0.00 -0.00 37 1 -0.09 0.01 -0.01 -0.06 0.04 0.02 -0.05 -0.00 -0.01 38 1 -0.32 -0.04 -0.06 -0.05 0.00 0.00 0.06 0.01 0.01 39 1 -0.29 -0.03 -0.07 -0.05 -0.00 -0.02 0.07 0.01 0.01 40 1 0.09 0.01 0.01 0.02 -0.01 -0.01 0.74 0.09 0.16 41 1 0.09 0.00 0.02 0.01 -0.01 0.01 0.59 0.07 0.12 42 1 0.09 -0.00 -0.10 0.04 -0.01 -0.11 0.00 0.00 0.00 43 1 0.09 -0.00 -0.07 0.09 0.01 -0.07 -0.00 -0.00 -0.00 61 62 63 A A A Frequencies -- 881.6464 882.9784 904.0531 Red. masses -- 1.6627 3.1879 4.6390 Frc consts -- 0.7615 1.4644 2.2339 IR Inten -- 51.8545 155.9695 31.0207 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.02 0.01 -0.00 -0.04 0.03 -0.00 -0.13 2 9 -0.01 -0.01 -0.02 0.03 0.03 0.05 -0.01 -0.01 -0.02 3 9 0.01 0.01 0.02 -0.04 -0.03 -0.04 0.01 0.01 0.01 4 8 0.01 0.06 0.00 -0.03 -0.15 -0.00 0.03 0.11 0.02 5 1 0.01 0.06 0.00 -0.04 -0.13 -0.00 0.02 0.16 -0.02 6 7 0.03 -0.01 0.01 0.03 0.00 -0.01 0.00 -0.01 -0.01 7 7 0.03 0.01 0.00 0.02 -0.03 0.02 0.00 0.02 -0.01 8 7 0.02 -0.00 0.00 -0.03 0.01 0.01 -0.01 0.00 0.02 9 7 -0.00 0.01 -0.01 0.00 -0.03 0.01 0.00 -0.11 0.04 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 11 6 -0.17 0.00 -0.02 -0.13 -0.00 -0.02 -0.00 -0.01 -0.01 12 6 0.01 0.00 0.00 0.02 -0.01 -0.01 0.00 0.03 -0.00 13 6 -0.05 -0.04 -0.01 0.11 0.11 0.04 -0.09 -0.09 0.04 14 6 0.02 -0.03 0.03 -0.05 0.07 -0.06 0.09 -0.07 -0.03 15 6 0.03 -0.04 0.04 -0.07 0.09 -0.09 -0.00 -0.03 0.06 16 6 0.01 -0.03 0.02 -0.02 0.07 -0.05 0.03 -0.02 0.01 17 6 0.01 0.01 0.01 -0.02 -0.01 -0.02 0.00 0.00 0.01 18 6 -0.02 0.03 -0.03 0.05 -0.07 0.07 -0.03 0.03 -0.01 19 6 -0.00 0.03 -0.01 0.01 -0.08 0.03 -0.00 0.04 -0.01 20 6 -0.01 -0.02 -0.01 0.03 0.05 0.01 0.00 -0.01 -0.01 21 6 -0.02 -0.03 -0.02 0.06 0.06 0.03 -0.00 0.01 -0.11 22 6 0.01 0.01 0.00 -0.02 -0.02 -0.00 0.01 0.01 -0.02 23 6 0.01 -0.02 -0.04 -0.03 0.04 0.09 -0.07 0.09 0.30 24 6 0.00 -0.01 -0.02 -0.01 0.02 0.05 -0.04 0.05 0.17 25 6 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.02 0.03 0.06 26 6 -0.00 -0.01 0.01 0.00 0.03 -0.01 -0.00 0.06 -0.04 27 6 -0.00 -0.01 0.01 0.00 0.03 -0.04 0.02 0.09 -0.11 28 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.01 0.02 29 6 -0.00 0.02 0.00 0.01 -0.05 -0.00 0.02 -0.14 -0.02 30 6 -0.00 0.01 -0.00 0.00 -0.03 0.01 0.01 -0.09 0.02 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 32 1 0.93 -0.02 0.15 0.70 0.02 0.12 0.00 -0.02 -0.01 33 1 -0.09 0.01 -0.00 -0.08 -0.02 -0.04 -0.01 0.03 -0.00 34 1 -0.01 -0.03 -0.02 0.02 0.07 0.04 -0.11 -0.02 0.05 35 1 -0.03 0.00 -0.04 0.07 -0.01 0.10 0.10 -0.00 -0.13 36 1 0.11 -0.02 -0.03 -0.27 0.04 0.06 0.15 0.03 -0.25 37 1 0.01 -0.04 -0.07 -0.02 0.09 0.17 -0.15 0.23 0.50 38 1 0.00 -0.01 -0.00 -0.01 0.02 0.01 -0.02 0.06 0.03 39 1 -0.00 -0.00 0.03 0.01 0.00 -0.06 0.01 0.00 -0.19 40 1 -0.00 0.02 0.02 0.01 -0.04 -0.05 0.04 -0.12 -0.13 41 1 0.00 0.02 -0.00 -0.00 -0.04 0.01 0.01 -0.11 0.02 42 1 -0.12 -0.01 -0.03 0.33 0.04 0.12 -0.33 -0.01 -0.03 43 1 0.01 0.03 0.00 -0.04 -0.08 -0.02 0.04 0.11 0.13 64 65 66 A A A Frequencies -- 930.8855 935.8338 962.8046 Red. masses -- 3.7629 4.2776 3.5006 Frc consts -- 1.9212 2.2072 1.9119 IR Inten -- 232.4754 11.3864 14.1641 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.03 0.02 0.01 -0.07 0.00 -0.00 -0.00 2 9 -0.04 -0.03 -0.06 -0.04 -0.03 -0.05 0.00 0.00 0.00 3 9 0.02 0.03 0.03 0.02 0.02 0.02 0.00 -0.00 0.00 4 8 -0.03 -0.08 0.00 -0.03 -0.08 -0.01 0.00 0.01 0.00 5 1 -0.06 0.08 0.08 -0.04 -0.02 0.01 0.01 -0.01 -0.00 6 7 0.00 0.01 -0.01 -0.00 0.02 0.01 -0.03 0.23 0.19 7 7 -0.00 -0.07 0.03 -0.00 -0.05 0.02 0.02 -0.08 -0.13 8 7 -0.00 0.02 0.00 0.01 0.01 -0.00 -0.01 -0.09 0.02 9 7 -0.01 -0.12 0.06 -0.00 0.17 -0.05 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 0.00 11 6 0.00 0.01 0.00 0.00 0.01 -0.00 0.03 0.08 -0.19 12 6 0.00 -0.03 -0.01 0.00 -0.04 -0.00 -0.01 -0.10 0.10 13 6 -0.03 0.19 -0.03 -0.01 0.14 -0.04 -0.00 -0.02 0.03 14 6 0.00 0.07 -0.09 -0.02 0.06 -0.01 -0.01 -0.00 -0.00 15 6 0.09 -0.09 0.10 0.08 -0.07 0.07 -0.00 0.00 -0.00 16 6 0.05 -0.03 0.09 0.04 -0.06 0.08 0.00 0.00 -0.00 17 6 0.02 0.02 0.03 0.02 0.01 0.03 -0.00 -0.00 0.00 18 6 -0.04 0.08 -0.08 -0.03 0.09 -0.06 -0.00 -0.00 0.00 19 6 0.00 0.06 -0.02 0.00 0.06 -0.01 0.00 -0.00 -0.00 20 6 -0.03 -0.07 -0.00 -0.02 -0.04 0.00 -0.00 0.00 0.00 21 6 0.00 -0.01 -0.03 -0.00 0.00 0.01 0.01 -0.01 -0.01 22 6 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 0.02 0.14 -0.14 -0.04 -0.20 0.26 -0.00 0.00 0.00 24 6 -0.03 0.03 0.11 0.03 -0.02 -0.11 0.01 0.00 0.01 25 6 -0.01 0.02 0.05 0.01 -0.01 -0.05 -0.01 -0.00 0.00 26 6 0.00 0.05 -0.02 -0.00 -0.05 0.02 0.08 0.01 0.02 27 6 0.00 0.06 -0.06 0.00 -0.06 0.05 -0.09 -0.01 -0.02 28 6 -0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 0.00 0.00 29 6 0.01 -0.08 -0.01 -0.01 0.08 0.01 0.01 -0.00 0.00 30 6 0.00 -0.04 0.01 -0.00 0.03 -0.01 -0.01 -0.00 -0.00 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.00 32 1 -0.03 0.07 0.03 -0.02 0.05 0.02 0.08 -0.09 -0.28 33 1 -0.00 -0.06 -0.06 -0.00 -0.06 -0.05 0.00 -0.29 -0.23 34 1 0.03 -0.04 0.09 0.05 -0.06 0.07 -0.01 0.00 -0.00 35 1 -0.11 0.04 -0.06 -0.09 0.06 -0.04 0.00 -0.00 -0.00 36 1 0.08 -0.01 -0.04 0.04 -0.00 0.07 -0.02 -0.01 -0.03 37 1 0.06 0.03 -0.31 -0.12 -0.01 0.54 -0.02 -0.00 -0.01 38 1 0.00 0.05 -0.05 0.01 -0.06 0.08 -0.47 -0.06 -0.10 39 1 0.04 0.01 -0.10 -0.06 -0.02 0.08 0.55 0.06 0.11 40 1 0.03 -0.07 -0.07 -0.03 0.07 0.06 0.01 -0.00 0.00 41 1 0.00 -0.04 0.02 0.00 0.04 -0.02 -0.00 -0.00 -0.00 42 1 0.39 -0.00 0.32 0.33 -0.00 0.22 -0.01 -0.01 -0.01 43 1 -0.43 -0.30 -0.18 -0.31 -0.23 -0.18 -0.02 0.01 0.08 67 68 69 A A A Frequencies -- 962.8586 988.0500 996.3731 Red. masses -- 1.5889 1.3141 3.5129 Frc consts -- 0.8679 0.7558 2.0547 IR Inten -- 3.0877 0.0911 89.4360 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 0.03 0.02 0.04 3 9 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 4 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.05 -0.02 5 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.11 0.58 0.04 6 7 0.01 -0.08 -0.07 0.00 0.00 -0.00 0.00 0.02 0.00 7 7 -0.01 0.03 0.04 -0.00 -0.00 0.00 -0.00 -0.11 0.03 8 7 0.00 0.03 -0.01 0.00 0.00 -0.00 0.04 0.04 -0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.02 10 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.01 -0.03 0.07 -0.00 0.00 0.00 0.00 0.00 -0.01 12 6 0.00 0.03 -0.04 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 13 6 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.20 0.08 -0.06 14 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.28 -0.05 0.16 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.05 0.04 -0.05 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 0.02 -0.08 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.04 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.07 0.06 19 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 20 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.05 -0.01 21 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.08 0.03 0.00 22 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 0.00 0.02 23 6 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 24 6 0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.02 25 6 -0.01 -0.00 -0.00 0.02 0.00 0.01 0.00 -0.00 -0.01 26 6 0.10 0.01 0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 27 6 -0.12 -0.02 -0.02 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 28 6 0.02 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 29 6 0.01 0.00 0.00 0.10 0.01 0.02 -0.00 0.01 0.00 30 6 -0.01 -0.00 -0.00 -0.12 -0.01 -0.03 0.00 0.00 -0.00 31 6 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 32 1 -0.03 0.03 0.10 -0.00 0.00 0.00 -0.04 0.11 0.04 33 1 -0.00 0.10 0.08 0.00 -0.00 -0.00 0.01 -0.02 -0.03 34 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.10 0.02 -0.16 35 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.11 -0.06 0.01 36 1 0.01 0.00 0.01 0.00 -0.00 -0.00 0.17 0.04 -0.02 37 1 -0.03 -0.01 0.00 -0.01 -0.00 -0.00 -0.01 0.02 0.01 38 1 -0.61 -0.08 -0.12 0.01 0.00 0.00 -0.00 -0.00 0.00 39 1 0.71 0.08 0.15 -0.02 -0.00 -0.00 -0.00 -0.01 0.01 40 1 0.01 0.00 0.00 -0.62 -0.07 -0.13 0.00 0.02 0.01 41 1 -0.00 0.00 -0.00 0.73 0.08 0.15 -0.01 0.00 -0.00 42 1 0.01 0.00 0.01 0.00 -0.00 0.00 0.03 -0.07 0.34 43 1 0.00 -0.01 -0.03 -0.00 -0.00 -0.00 -0.27 -0.21 -0.29 70 71 72 A A A Frequencies -- 1022.2964 1033.9534 1036.9208 Red. masses -- 3.5615 3.7894 3.6102 Frc consts -- 2.1930 2.3868 2.2870 IR Inten -- 46.9129 228.7737 306.2600 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 -0.01 0.02 0.02 0.02 -0.01 -0.01 -0.01 3 9 -0.01 -0.01 -0.01 0.03 0.03 0.03 -0.03 -0.03 -0.03 4 8 0.00 -0.15 -0.00 -0.00 0.01 -0.00 -0.00 0.02 -0.00 5 1 -0.09 0.32 0.03 -0.01 0.05 0.09 0.00 -0.02 -0.10 6 7 -0.00 -0.02 0.01 -0.00 -0.04 0.02 -0.00 -0.03 0.02 7 7 0.01 0.18 -0.05 0.01 0.25 -0.05 0.01 0.17 -0.03 8 7 -0.02 -0.06 0.01 -0.00 -0.04 -0.02 0.01 -0.02 -0.02 9 7 -0.01 0.07 0.04 0.00 -0.00 -0.01 0.01 -0.07 -0.02 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 11 6 -0.00 -0.00 0.02 -0.01 0.02 0.07 -0.01 0.02 0.06 12 6 0.01 -0.05 -0.01 0.01 -0.21 -0.03 0.01 -0.16 -0.03 13 6 -0.08 -0.09 0.07 -0.01 0.08 0.02 -0.00 0.08 0.00 14 6 0.19 0.18 -0.17 -0.01 -0.02 0.01 -0.03 -0.06 0.17 15 6 -0.04 0.04 0.01 0.05 -0.11 0.06 -0.03 0.11 -0.08 16 6 0.03 -0.08 0.02 -0.04 0.18 -0.07 0.02 -0.15 0.04 17 6 0.01 -0.00 0.02 -0.03 0.00 -0.03 0.02 0.00 0.02 18 6 -0.03 0.07 -0.02 0.03 -0.16 0.05 -0.01 0.11 -0.03 19 6 0.00 -0.04 0.01 -0.01 0.09 -0.03 0.01 -0.07 0.02 20 6 0.03 0.02 0.01 -0.04 -0.08 -0.02 0.02 0.08 0.02 21 6 -0.06 0.05 0.02 0.01 -0.00 0.00 0.04 -0.05 -0.04 22 6 0.01 -0.06 0.01 -0.00 0.00 -0.00 -0.01 0.07 0.00 23 6 0.01 -0.02 -0.02 -0.00 -0.01 0.02 -0.00 0.05 -0.00 24 6 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.02 0.00 25 6 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.02 26 6 -0.00 0.01 -0.00 0.00 -0.02 0.00 -0.01 0.08 -0.02 27 6 0.00 0.00 -0.00 -0.00 0.02 -0.01 0.00 -0.08 0.04 28 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 29 6 0.00 -0.00 -0.00 0.00 -0.02 0.00 -0.01 0.09 -0.01 30 6 -0.00 -0.00 0.00 -0.00 0.02 -0.01 0.00 -0.07 0.04 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 0.02 -0.22 -0.10 0.00 -0.29 -0.09 -0.01 -0.20 -0.06 33 1 0.03 -0.08 -0.05 0.01 -0.32 -0.20 -0.00 -0.24 -0.15 34 1 -0.02 -0.07 0.17 -0.09 0.18 -0.36 0.09 -0.15 0.23 35 1 0.11 0.20 -0.04 -0.10 -0.47 -0.06 0.05 0.38 0.10 36 1 0.12 0.02 0.51 0.01 0.00 -0.08 -0.07 -0.03 -0.39 37 1 0.02 -0.08 -0.09 -0.01 0.00 0.04 -0.01 0.11 0.06 38 1 0.01 0.01 -0.03 -0.01 -0.03 0.05 0.02 0.11 -0.15 39 1 0.00 -0.00 -0.01 -0.01 0.04 0.01 0.03 -0.20 -0.05 40 1 0.00 -0.00 -0.01 -0.00 -0.02 0.03 0.02 0.12 -0.14 41 1 0.00 -0.00 0.00 -0.01 0.05 0.02 0.03 -0.21 -0.07 42 1 -0.17 -0.02 -0.15 0.13 0.01 0.16 0.16 0.00 0.15 43 1 -0.13 0.18 0.36 -0.21 -0.08 0.03 -0.07 -0.08 -0.09 73 74 75 A A A Frequencies -- 1038.3281 1088.8434 1140.2471 Red. masses -- 2.8987 2.0031 1.3437 Frc consts -- 1.8413 1.3992 1.0293 IR Inten -- 30.8170 16.8807 14.1521 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.01 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 0.01 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 5 1 -0.00 0.01 0.05 -0.01 0.05 0.02 0.00 -0.02 -0.00 6 7 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 7 7 -0.00 -0.05 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 8 7 -0.01 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 9 7 -0.01 -0.00 0.02 0.00 -0.13 0.05 -0.00 0.04 -0.01 10 7 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 0.00 11 6 0.00 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 -0.00 0.05 0.01 0.00 0.02 0.00 -0.00 -0.00 -0.00 13 6 0.00 -0.02 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 14 6 0.01 0.02 -0.08 0.01 0.02 -0.06 -0.00 -0.00 0.01 15 6 0.02 -0.05 0.04 0.00 -0.01 0.01 0.00 -0.00 0.00 16 6 -0.01 0.07 -0.02 0.00 0.01 0.00 -0.00 -0.00 -0.00 17 6 -0.01 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 0.00 -0.05 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 0.04 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.01 -0.04 -0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 21 6 -0.01 0.02 0.01 -0.01 -0.02 0.02 0.00 0.01 -0.01 22 6 -0.00 -0.02 0.01 -0.02 0.05 0.06 0.01 -0.02 -0.02 23 6 -0.00 0.01 0.01 0.00 0.10 -0.05 0.00 -0.01 -0.01 24 6 -0.00 0.01 0.00 0.02 -0.07 -0.08 -0.00 -0.01 0.01 25 6 0.00 -0.01 -0.02 0.03 -0.06 -0.12 -0.01 -0.03 0.05 26 6 -0.01 0.18 -0.04 0.00 -0.02 0.01 -0.02 0.06 0.04 27 6 0.00 -0.16 0.09 -0.01 -0.02 0.03 0.01 0.03 -0.08 28 6 0.01 -0.01 -0.03 -0.00 -0.01 0.01 0.00 -0.04 0.02 29 6 -0.01 0.18 -0.04 -0.02 0.07 0.04 -0.01 0.03 0.05 30 6 0.00 -0.16 0.09 0.00 0.04 -0.04 0.01 0.01 -0.07 31 6 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 0.01 -0.01 32 1 0.00 0.05 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 33 1 0.00 0.07 0.04 0.00 0.03 0.02 0.00 -0.01 -0.01 34 1 -0.04 0.07 -0.11 -0.00 0.01 0.01 -0.00 -0.00 -0.01 35 1 -0.03 -0.19 -0.05 -0.00 -0.02 -0.02 -0.00 -0.00 -0.00 36 1 0.03 0.01 0.12 0.01 -0.02 0.03 -0.01 0.00 0.02 37 1 -0.01 0.02 0.02 -0.17 0.60 0.59 0.00 -0.02 -0.02 38 1 0.04 0.24 -0.35 -0.06 -0.08 0.30 -0.07 0.01 0.34 39 1 0.07 -0.41 -0.10 0.00 -0.04 0.02 0.10 -0.27 -0.33 40 1 0.05 0.24 -0.34 -0.05 0.04 0.21 -0.10 -0.05 0.51 41 1 0.07 -0.43 -0.12 -0.01 0.12 0.01 0.13 -0.43 -0.42 42 1 -0.05 0.00 -0.04 -0.01 -0.00 -0.05 -0.00 0.00 0.01 43 1 0.01 0.02 0.04 -0.03 0.02 0.07 0.01 -0.00 -0.01 76 77 78 A A A Frequencies -- 1155.5966 1166.5083 1187.5706 Red. masses -- 1.9635 1.8635 1.8110 Frc consts -- 1.5448 1.4940 1.5048 IR Inten -- 32.1608 26.8435 138.4280 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 0.03 0.03 0.04 3 9 -0.00 0.00 -0.00 0.00 0.00 0.00 0.04 0.04 0.05 4 8 0.00 0.06 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 1 0.04 -0.10 -0.02 0.00 -0.01 -0.00 -0.01 0.03 -0.02 6 7 -0.00 0.01 0.02 0.00 -0.09 -0.02 -0.00 -0.00 0.00 7 7 -0.00 -0.03 0.03 0.00 0.01 -0.01 0.00 0.00 -0.00 8 7 0.00 0.11 -0.06 0.01 -0.02 -0.07 -0.00 -0.01 0.01 9 7 -0.01 0.02 0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 -0.01 -0.01 0.03 0.02 0.17 -0.08 0.00 -0.00 -0.00 12 6 0.00 -0.11 -0.02 -0.02 -0.13 0.07 0.00 0.01 0.00 13 6 0.02 0.02 0.03 -0.01 0.01 0.05 0.00 -0.00 -0.01 14 6 0.02 -0.12 -0.13 0.00 0.00 -0.01 0.00 0.02 0.01 15 6 -0.03 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.04 0.00 16 6 0.01 -0.00 0.01 0.00 -0.00 -0.00 0.01 0.04 0.01 17 6 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.05 -0.07 -0.08 18 6 -0.01 0.02 -0.01 0.00 0.00 0.00 0.02 -0.03 0.04 19 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 0.00 -0.05 20 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.10 -0.08 -0.13 21 6 -0.02 0.08 0.04 0.00 -0.00 0.00 -0.00 0.00 0.01 22 6 0.00 -0.05 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 23 6 0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.00 24 6 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 25 6 0.00 -0.01 -0.02 -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 0.01 -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 0.01 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 -0.01 0.03 0.05 -0.01 0.58 0.11 0.00 -0.00 -0.00 33 1 0.02 -0.24 -0.23 -0.08 0.22 0.71 -0.00 0.01 -0.00 34 1 0.09 -0.00 0.22 -0.00 -0.00 0.01 0.21 0.04 0.39 35 1 0.02 0.08 0.01 0.01 0.02 0.01 0.28 0.71 0.33 36 1 -0.04 0.05 0.33 -0.00 -0.00 0.01 0.04 0.02 -0.17 37 1 -0.00 0.02 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 38 1 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.01 -0.00 0.03 39 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.01 -0.02 -0.02 40 1 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.01 41 1 -0.01 0.04 0.02 0.00 -0.00 0.00 -0.00 0.01 0.00 42 1 -0.43 0.06 0.50 -0.07 0.01 0.10 0.01 0.00 -0.05 43 1 0.30 -0.05 -0.28 -0.02 0.02 0.08 -0.05 -0.02 0.02 79 80 81 A A A Frequencies -- 1202.3658 1203.4265 1222.4404 Red. masses -- 1.2110 1.4155 1.4866 Frc consts -- 1.0315 1.2078 1.3089 IR Inten -- 4.8555 12.7571 11.7985 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 0.01 -0.00 -0.00 -0.00 3 9 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.02 -0.00 5 1 0.00 -0.01 0.00 -0.02 0.14 -0.05 -0.00 0.00 -0.01 6 7 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.10 0.05 7 7 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.02 0.00 -0.09 8 7 -0.00 0.00 -0.00 -0.00 -0.03 0.01 -0.02 0.04 0.07 9 7 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 7 -0.01 0.01 0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.04 0.01 12 6 0.00 -0.00 -0.00 -0.00 0.02 0.01 0.00 0.02 0.01 13 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.04 -0.04 14 6 0.00 0.00 -0.01 0.01 -0.03 0.02 0.00 0.05 0.02 15 6 0.01 -0.00 0.01 -0.06 -0.01 -0.08 -0.00 0.00 -0.01 16 6 -0.00 -0.00 0.00 0.01 0.04 -0.01 -0.00 0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.02 -0.00 -0.03 0.00 0.01 -0.00 18 6 0.00 -0.00 0.00 -0.02 0.03 -0.04 0.00 0.00 0.00 19 6 -0.00 -0.00 -0.01 0.04 0.04 0.05 0.00 -0.00 0.01 20 6 -0.00 0.01 -0.01 0.01 -0.09 0.04 -0.00 -0.02 -0.00 21 6 -0.00 -0.01 0.01 -0.00 0.01 0.01 0.00 -0.02 -0.01 22 6 -0.00 0.01 0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.00 23 6 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.01 24 6 0.01 -0.00 -0.02 0.00 0.00 -0.00 0.00 -0.01 0.00 25 6 -0.00 0.01 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.01 26 6 0.01 0.02 -0.04 0.00 0.00 -0.00 -0.00 0.00 0.00 27 6 -0.01 0.03 0.02 -0.00 0.00 0.00 0.00 0.00 -0.01 28 6 0.02 -0.02 -0.08 0.00 -0.00 -0.01 0.00 -0.00 -0.01 29 6 -0.00 -0.03 0.03 -0.00 0.00 0.01 0.00 -0.01 -0.00 30 6 0.00 -0.05 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 31 6 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 -0.00 0.00 0.00 0.00 -0.03 -0.03 -0.05 0.65 0.33 33 1 0.00 -0.00 -0.01 -0.01 0.05 0.07 0.06 -0.31 -0.56 34 1 -0.02 -0.00 -0.04 0.37 0.04 0.71 0.03 0.01 0.04 35 1 0.02 0.05 0.02 -0.20 -0.42 -0.21 -0.03 -0.07 -0.02 36 1 -0.00 -0.01 0.02 0.01 0.02 -0.07 -0.00 -0.02 -0.01 37 1 -0.02 0.06 0.07 0.01 -0.02 -0.03 -0.01 0.04 0.05 38 1 0.07 0.09 -0.41 0.01 0.01 -0.03 0.00 0.01 -0.01 39 1 -0.14 0.49 0.39 -0.01 0.04 0.04 0.00 -0.00 -0.01 40 1 -0.08 -0.11 0.46 -0.01 -0.01 0.06 0.01 -0.00 -0.02 41 1 0.07 -0.30 -0.20 0.01 -0.03 -0.02 -0.00 -0.00 0.00 42 1 -0.01 0.00 0.01 0.10 -0.01 -0.06 -0.05 -0.02 -0.05 43 1 0.00 -0.00 -0.00 -0.05 -0.00 0.04 0.07 0.02 -0.04 82 83 84 A A A Frequencies -- 1236.7912 1243.1159 1250.2443 Red. masses -- 3.0659 3.0010 2.6538 Frc consts -- 2.7631 2.7324 2.4440 IR Inten -- 55.8109 10.6820 41.8923 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.02 -0.00 0.00 0.00 0.00 -0.01 -0.01 2 9 0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.03 -0.03 3 9 0.01 0.01 0.01 0.01 0.01 0.01 0.02 0.02 0.03 4 8 -0.01 -0.02 -0.01 -0.01 -0.04 -0.00 -0.00 -0.05 -0.00 5 1 0.00 -0.09 -0.02 -0.00 -0.07 -0.02 -0.00 -0.05 -0.01 6 7 0.00 0.03 -0.00 -0.00 0.03 0.01 -0.00 0.03 0.01 7 7 -0.01 -0.02 0.03 -0.00 -0.03 0.03 -0.00 -0.04 0.04 8 7 0.02 0.04 -0.05 0.02 0.06 -0.06 0.02 0.08 -0.07 9 7 0.00 0.02 -0.03 0.01 -0.05 -0.04 0.00 -0.03 -0.00 10 7 -0.02 0.02 0.07 0.02 -0.03 -0.09 -0.01 0.01 0.03 11 6 -0.00 -0.01 0.01 -0.00 -0.02 0.01 -0.00 -0.02 0.02 12 6 -0.00 -0.04 -0.02 0.00 -0.05 -0.02 0.00 -0.06 -0.02 13 6 -0.02 -0.02 0.02 -0.01 -0.04 0.03 -0.01 -0.05 0.03 14 6 0.00 0.10 0.07 0.00 0.15 0.05 0.00 0.18 0.05 15 6 -0.01 0.00 -0.01 -0.00 -0.00 -0.01 -0.02 0.03 -0.04 16 6 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.01 0.02 0.01 17 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.04 0.06 0.06 18 6 0.00 0.00 0.00 0.01 0.01 0.01 0.03 0.02 0.05 19 6 0.01 0.00 0.01 0.00 0.00 0.01 0.00 -0.05 0.01 20 6 -0.01 -0.04 -0.01 -0.02 -0.05 -0.02 -0.07 -0.07 -0.08 21 6 0.01 -0.05 -0.03 0.01 -0.09 -0.01 0.01 -0.04 -0.02 22 6 0.01 0.05 -0.05 -0.01 0.12 -0.00 -0.01 0.01 0.04 23 6 0.03 -0.09 -0.11 0.00 -0.04 -0.01 -0.02 0.05 0.08 24 6 0.01 -0.05 -0.02 0.01 0.02 -0.02 -0.01 0.04 0.03 25 6 -0.04 0.06 0.18 -0.02 0.06 0.05 0.03 -0.04 -0.11 26 6 -0.02 0.07 0.06 0.02 -0.08 -0.05 -0.01 0.02 0.01 27 6 0.02 -0.00 -0.09 -0.01 0.03 0.03 -0.00 -0.02 0.02 28 6 0.05 -0.07 -0.18 -0.06 0.09 0.24 0.02 -0.02 -0.08 29 6 0.02 -0.06 -0.07 -0.01 -0.02 0.04 -0.00 0.03 0.00 30 6 -0.02 0.00 0.10 0.01 0.03 -0.06 0.00 -0.03 -0.00 31 6 -0.01 0.01 0.03 0.01 -0.01 -0.03 -0.00 0.00 0.01 32 1 0.01 -0.16 -0.07 0.00 -0.11 -0.03 -0.00 -0.08 -0.01 33 1 -0.01 0.02 0.09 0.00 -0.02 0.04 0.00 -0.04 0.01 34 1 0.06 0.01 0.10 0.05 0.01 0.08 -0.01 0.03 -0.04 35 1 -0.04 -0.09 -0.03 -0.03 -0.09 -0.03 -0.05 -0.23 -0.05 36 1 -0.05 -0.08 0.18 -0.04 -0.11 0.14 0.08 -0.00 -0.41 37 1 -0.15 0.40 0.55 -0.04 0.08 0.16 0.10 -0.29 -0.38 38 1 -0.04 0.07 0.12 0.09 -0.02 -0.43 -0.05 -0.03 0.28 39 1 0.03 -0.03 -0.13 0.01 -0.04 -0.01 -0.02 0.03 0.06 40 1 0.05 -0.05 -0.21 0.05 0.05 -0.28 -0.05 -0.01 0.26 41 1 -0.06 0.11 0.20 0.12 -0.38 -0.39 -0.05 0.15 0.14 42 1 -0.16 0.01 0.09 -0.25 0.01 0.11 -0.31 0.02 0.13 43 1 0.17 0.02 -0.09 0.21 0.04 -0.08 0.23 0.06 -0.07 85 86 87 A A A Frequencies -- 1258.7845 1277.7057 1304.9228 Red. masses -- 3.3439 4.5273 2.0787 Frc consts -- 3.1218 4.3547 2.0855 IR Inten -- 31.4627 156.4410 69.0510 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.00 2 9 0.04 0.04 0.06 -0.05 -0.05 -0.07 -0.00 -0.01 -0.01 3 9 -0.03 -0.02 -0.03 0.04 0.03 0.04 0.01 0.01 0.01 4 8 -0.00 -0.01 0.00 0.02 0.02 0.01 -0.04 0.02 -0.00 5 1 -0.00 -0.00 -0.01 -0.03 0.30 0.02 0.06 -0.48 -0.05 6 7 -0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.08 -0.01 7 7 -0.00 -0.01 0.00 0.00 0.03 -0.02 -0.01 0.02 0.06 8 7 0.00 0.02 -0.02 -0.02 -0.06 0.05 -0.01 -0.03 0.10 9 7 0.03 -0.11 -0.08 0.03 -0.11 -0.10 -0.01 0.03 0.03 10 7 -0.01 0.01 0.03 -0.00 0.00 0.01 0.00 -0.00 -0.00 11 6 -0.00 -0.01 0.01 0.00 0.01 -0.01 0.02 0.08 -0.10 12 6 0.00 -0.01 -0.00 -0.00 0.04 0.02 0.00 0.03 0.00 13 6 -0.01 -0.01 0.00 0.03 0.03 -0.02 -0.02 0.02 -0.04 14 6 -0.01 0.04 -0.01 0.01 -0.17 -0.08 0.06 0.01 0.06 15 6 0.05 -0.04 0.07 -0.08 0.01 -0.10 -0.01 -0.00 -0.02 16 6 -0.03 -0.03 -0.04 0.04 0.04 0.06 0.00 0.01 -0.00 17 6 -0.08 -0.10 -0.11 0.10 0.13 0.14 0.01 0.01 0.01 18 6 -0.05 -0.02 -0.07 0.06 0.02 0.09 0.01 0.01 0.02 19 6 0.00 0.09 -0.01 -0.01 -0.11 -0.01 -0.01 -0.01 -0.01 20 6 0.09 0.03 0.12 -0.12 -0.02 -0.16 -0.03 -0.03 -0.03 21 6 -0.01 -0.11 0.03 -0.04 -0.03 0.11 0.02 -0.03 -0.08 22 6 -0.01 0.23 0.01 -0.02 0.18 0.06 0.02 0.04 -0.08 23 6 -0.02 0.01 0.08 0.00 -0.07 0.01 -0.01 0.05 0.03 24 6 -0.01 0.09 -0.01 0.01 0.11 -0.07 -0.01 -0.06 0.06 25 6 0.01 0.02 -0.06 -0.02 0.09 0.03 0.01 -0.07 -0.02 26 6 -0.01 0.01 0.04 -0.01 -0.01 0.04 0.00 0.01 -0.01 27 6 0.00 -0.02 -0.01 0.01 -0.01 -0.02 -0.00 0.01 0.02 28 6 0.02 -0.02 -0.08 0.01 -0.00 -0.03 -0.00 0.01 0.01 29 6 0.00 0.01 -0.01 0.00 -0.03 -0.00 -0.00 0.02 -0.00 30 6 -0.00 -0.03 0.02 -0.00 -0.01 0.03 0.01 -0.00 -0.02 31 6 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 32 1 -0.00 0.01 0.02 0.00 0.03 -0.01 0.03 -0.23 -0.28 33 1 0.00 -0.02 -0.02 -0.01 0.04 0.01 0.01 -0.00 -0.06 34 1 0.06 -0.04 0.11 -0.01 0.05 0.00 0.03 0.02 0.05 35 1 0.01 0.19 0.02 0.03 -0.09 0.06 0.01 -0.03 0.00 36 1 -0.12 -0.17 0.55 -0.12 -0.08 0.60 -0.14 -0.11 0.57 37 1 0.10 -0.33 -0.36 0.02 -0.13 -0.06 0.01 -0.00 -0.05 38 1 -0.06 -0.04 0.35 -0.04 -0.04 0.23 0.03 0.04 -0.17 39 1 0.00 -0.02 -0.01 0.01 -0.01 -0.03 0.01 -0.05 -0.03 40 1 -0.02 -0.02 0.11 0.03 -0.01 -0.14 -0.04 -0.01 0.19 41 1 -0.02 0.03 0.06 0.04 -0.19 -0.11 -0.05 0.18 0.12 42 1 -0.03 -0.00 0.01 0.10 0.01 -0.04 -0.00 -0.00 0.06 43 1 0.04 0.02 -0.01 -0.18 -0.09 0.03 0.07 -0.06 -0.19 88 89 90 A A A Frequencies -- 1310.4381 1325.3108 1334.9930 Red. masses -- 2.3206 1.3883 1.7276 Frc consts -- 2.3479 1.4367 1.8141 IR Inten -- 9.1831 53.9315 43.7365 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 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.03 0.02 -0.00 0.04 -0.02 -0.00 0.04 -0.02 -0.01 5 1 0.05 -0.39 -0.04 -0.07 0.54 0.04 -0.06 0.45 0.04 6 7 0.01 0.14 -0.03 -0.00 -0.00 0.01 0.00 0.03 -0.02 7 7 0.02 -0.01 -0.14 -0.00 -0.01 0.01 0.01 0.01 -0.04 8 7 0.01 -0.04 -0.06 0.01 0.02 -0.02 0.02 -0.02 0.00 9 7 -0.00 0.02 0.01 0.01 0.01 -0.04 -0.02 0.02 0.08 10 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.03 -0.13 0.16 -0.00 0.00 0.00 -0.01 -0.02 0.03 12 6 -0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.00 -0.02 0.01 13 6 0.01 0.02 0.01 -0.00 -0.01 0.02 -0.06 0.00 0.05 14 6 0.06 -0.02 0.05 -0.08 -0.02 -0.01 -0.08 -0.01 0.04 15 6 -0.01 -0.00 -0.02 -0.00 -0.02 -0.00 -0.01 -0.02 -0.01 16 6 0.00 0.01 0.00 0.01 0.01 0.01 0.01 0.01 0.01 17 6 0.00 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 18 6 0.01 0.00 0.02 -0.00 -0.01 -0.00 0.00 -0.01 0.00 19 6 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 20 6 -0.02 -0.01 -0.02 -0.00 0.01 -0.00 -0.01 -0.00 -0.01 21 6 0.01 -0.01 -0.04 0.01 -0.01 0.01 0.03 -0.01 -0.06 22 6 0.01 0.03 -0.04 -0.00 0.03 -0.00 0.03 -0.01 -0.11 23 6 -0.01 0.03 0.01 -0.00 0.02 0.01 -0.00 0.02 0.01 24 6 -0.00 -0.05 0.03 0.00 -0.03 0.01 -0.01 -0.01 0.04 25 6 0.01 -0.05 -0.00 -0.00 -0.07 0.04 0.01 -0.01 -0.05 26 6 0.00 0.01 -0.00 -0.00 -0.00 0.02 0.01 0.01 -0.04 27 6 -0.00 0.01 0.01 -0.01 0.02 0.02 -0.00 -0.00 0.00 28 6 -0.00 0.02 0.00 -0.01 0.08 -0.02 0.00 -0.07 0.03 29 6 -0.00 0.01 -0.01 0.00 -0.00 -0.02 -0.00 0.02 0.01 30 6 0.00 -0.00 -0.02 0.01 -0.02 -0.02 -0.00 0.02 0.00 31 6 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 32 1 -0.05 0.31 0.41 -0.00 0.01 0.01 -0.02 0.06 0.08 33 1 -0.03 0.11 0.22 -0.00 -0.02 -0.02 -0.01 0.02 0.09 34 1 0.03 0.01 0.04 -0.01 0.01 -0.01 0.00 0.01 0.01 35 1 0.00 -0.03 0.00 0.01 0.04 0.02 0.01 0.04 0.03 36 1 -0.09 -0.06 0.36 -0.02 -0.02 0.08 -0.08 -0.06 0.31 37 1 0.00 0.01 -0.03 -0.00 0.02 0.02 -0.00 0.00 -0.01 38 1 0.03 0.03 -0.16 0.08 0.08 -0.45 -0.05 -0.04 0.25 39 1 0.02 -0.06 -0.05 0.08 -0.28 -0.23 -0.06 0.21 0.17 40 1 -0.03 -0.01 0.14 -0.07 -0.07 0.37 0.03 0.06 -0.19 41 1 -0.04 0.14 0.10 -0.08 0.28 0.21 0.03 -0.09 -0.09 42 1 -0.03 0.02 0.06 0.05 -0.01 -0.09 0.26 -0.05 -0.14 43 1 -0.31 0.00 0.26 0.10 0.01 -0.03 0.44 0.02 -0.33 91 92 93 A A A Frequencies -- 1345.4093 1363.9991 1370.0183 Red. masses -- 1.7417 2.2345 4.4166 Frc consts -- 1.8575 2.4494 4.8842 IR Inten -- 50.9157 30.2732 31.3603 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 -0.01 -0.01 -0.01 4 8 -0.02 0.01 0.01 -0.03 0.03 0.00 0.02 -0.02 -0.01 5 1 0.04 -0.31 -0.01 0.04 -0.33 -0.03 -0.03 0.23 0.02 6 7 0.01 0.04 -0.06 -0.01 -0.04 0.09 0.01 0.01 -0.03 7 7 0.01 0.03 -0.06 -0.01 -0.02 0.06 0.00 0.00 -0.02 8 7 0.00 -0.07 0.08 0.04 0.07 -0.16 -0.02 -0.02 0.07 9 7 0.00 -0.03 -0.01 -0.01 -0.02 0.07 -0.05 -0.04 0.23 10 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 11 6 -0.00 -0.03 0.02 0.00 0.01 -0.00 -0.00 -0.00 0.00 12 6 -0.01 -0.00 0.05 0.01 0.01 -0.05 -0.00 -0.00 0.01 13 6 -0.09 0.03 0.03 -0.09 -0.00 0.11 0.09 -0.01 -0.08 14 6 0.05 0.03 -0.07 0.06 -0.04 -0.00 -0.05 0.03 0.09 15 6 0.00 0.02 0.01 -0.01 -0.01 -0.01 0.01 -0.03 0.01 16 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.01 17 6 0.00 -0.02 0.01 0.01 0.02 0.01 -0.02 0.06 -0.05 18 6 -0.00 0.01 -0.00 0.00 -0.01 0.01 0.00 -0.03 0.00 19 6 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.02 0.02 20 6 0.00 -0.02 0.01 -0.00 0.01 -0.01 -0.00 0.06 -0.01 21 6 -0.01 0.00 0.04 -0.00 0.00 -0.01 0.02 -0.00 -0.07 22 6 -0.01 -0.00 0.04 0.01 -0.01 -0.05 0.04 -0.06 -0.15 23 6 0.00 -0.03 -0.01 0.01 -0.03 -0.01 0.02 -0.09 -0.04 24 6 0.00 0.05 -0.04 0.00 0.07 -0.03 -0.00 0.19 -0.06 25 6 -0.01 0.02 0.01 -0.00 0.04 -0.02 -0.00 0.15 -0.08 26 6 -0.00 -0.02 0.03 -0.00 -0.02 0.01 -0.00 -0.07 0.04 27 6 -0.00 -0.01 0.01 -0.00 -0.02 0.01 0.00 -0.08 0.03 28 6 -0.00 0.07 -0.02 -0.00 0.06 -0.02 -0.01 0.21 -0.07 29 6 0.00 -0.02 -0.00 0.00 -0.02 0.01 -0.00 -0.06 0.03 30 6 0.00 -0.02 -0.00 0.00 -0.03 -0.00 0.01 -0.10 -0.01 31 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 0.01 32 1 -0.01 0.05 0.06 -0.00 0.05 0.02 0.01 -0.05 -0.02 33 1 -0.01 0.04 0.13 0.03 -0.09 -0.22 -0.01 0.05 0.11 34 1 -0.02 0.00 -0.02 0.02 0.00 0.05 0.05 -0.04 0.08 35 1 -0.00 -0.00 -0.02 0.01 0.00 0.01 -0.02 -0.06 0.00 36 1 0.06 0.04 -0.23 -0.02 -0.01 0.06 -0.01 -0.02 0.06 37 1 -0.00 -0.01 0.03 -0.01 0.01 0.04 -0.03 0.04 0.15 38 1 0.02 0.00 -0.12 0.00 -0.02 0.01 -0.01 -0.09 0.11 39 1 0.04 -0.16 -0.11 0.02 -0.10 -0.05 0.05 -0.26 -0.10 40 1 -0.03 -0.05 0.16 -0.02 -0.04 0.12 -0.05 -0.12 0.32 41 1 -0.01 0.04 0.05 -0.00 -0.01 0.02 0.00 -0.06 0.03 42 1 0.24 -0.06 0.03 0.63 -0.09 -0.48 -0.46 0.07 0.30 43 1 0.57 0.00 -0.53 0.00 0.13 0.17 -0.21 -0.07 0.08 94 95 96 A A A Frequencies -- 1381.5470 1398.8781 1409.8096 Red. masses -- 6.1971 8.6487 5.0624 Frc consts -- 6.9689 9.9716 5.9283 IR Inten -- 11.3138 123.9796 16.4314 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 -0.00 2 9 0.01 -0.02 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 3 9 -0.02 -0.03 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 -0.02 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 5 1 0.02 -0.20 -0.04 0.01 -0.05 0.01 0.00 -0.03 -0.00 6 7 0.00 0.01 -0.02 -0.00 -0.01 0.01 0.04 0.10 -0.23 7 7 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.03 0.12 0.18 8 7 -0.00 0.00 0.02 -0.00 -0.02 0.00 0.00 0.13 0.02 9 7 0.01 -0.00 -0.04 -0.03 -0.14 0.19 -0.00 -0.00 0.01 10 7 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 11 6 0.00 -0.01 -0.01 -0.00 0.01 0.00 0.03 -0.23 -0.23 12 6 -0.00 -0.01 0.02 0.00 0.01 -0.00 -0.05 -0.12 0.30 13 6 -0.03 -0.00 0.00 0.03 0.01 -0.02 0.01 -0.03 -0.02 14 6 0.02 0.05 -0.04 0.02 -0.00 0.01 0.01 -0.01 0.02 15 6 0.03 -0.28 0.08 0.01 0.08 0.00 -0.00 0.00 -0.01 16 6 0.04 -0.11 0.08 -0.02 -0.01 -0.03 -0.00 0.01 -0.00 17 6 -0.10 0.34 -0.19 0.01 -0.05 0.02 0.00 -0.01 0.01 18 6 0.02 -0.16 0.05 0.00 0.04 -0.00 0.00 0.01 -0.00 19 6 0.05 -0.08 0.08 -0.00 -0.01 -0.01 -0.00 0.00 -0.01 20 6 -0.03 0.34 -0.11 0.00 -0.04 0.02 0.00 -0.01 0.00 21 6 -0.01 -0.02 0.03 -0.02 -0.03 0.06 -0.00 -0.00 -0.00 22 6 -0.01 0.02 0.02 0.03 0.01 -0.11 0.00 0.00 -0.01 23 6 -0.00 0.01 0.01 0.01 -0.14 0.01 0.00 -0.00 -0.00 24 6 0.00 -0.01 -0.00 0.01 0.37 -0.18 -0.00 0.01 -0.00 25 6 0.00 -0.07 0.04 0.01 -0.30 0.13 0.00 -0.00 -0.00 26 6 0.00 0.02 -0.02 0.03 0.04 -0.17 0.00 -0.00 -0.00 27 6 -0.01 0.04 0.00 -0.06 0.23 0.14 -0.00 0.00 0.00 28 6 0.00 -0.08 0.03 0.01 -0.28 0.11 -0.00 -0.00 0.00 29 6 0.00 0.02 -0.03 0.05 0.08 -0.26 0.00 0.00 -0.00 30 6 -0.01 0.04 0.01 -0.04 0.15 0.10 -0.00 0.00 0.00 31 6 -0.00 0.01 -0.00 -0.00 0.02 -0.01 0.00 -0.00 0.00 32 1 -0.00 0.02 0.01 0.00 -0.01 -0.01 -0.00 0.43 0.09 33 1 0.00 -0.02 0.01 0.00 0.01 -0.01 0.02 -0.44 -0.19 34 1 0.27 -0.13 0.50 -0.02 -0.01 -0.04 -0.01 0.01 -0.01 35 1 0.03 -0.25 0.00 -0.04 -0.03 -0.02 0.00 0.01 0.00 36 1 0.07 0.01 -0.17 0.04 -0.00 -0.18 -0.01 -0.01 0.03 37 1 0.01 -0.02 -0.03 0.00 -0.12 0.07 -0.00 0.00 0.00 38 1 0.01 0.03 -0.07 0.04 0.06 -0.21 -0.00 -0.00 0.00 39 1 -0.00 0.04 -0.00 0.06 -0.17 -0.20 0.00 -0.00 -0.00 40 1 0.01 0.03 -0.05 -0.05 -0.01 0.24 -0.00 -0.00 0.01 41 1 -0.01 0.04 0.01 -0.04 0.16 0.10 -0.00 0.00 0.00 42 1 0.05 -0.03 0.01 -0.11 0.02 0.09 0.08 0.02 -0.40 43 1 0.15 0.03 -0.10 -0.11 -0.02 0.07 -0.20 -0.08 0.10 97 98 99 A A A Frequencies -- 1424.8536 1444.7700 1463.4470 Red. masses -- 4.0716 1.3491 3.7511 Frc consts -- 4.8703 1.6592 4.7333 IR Inten -- 112.1753 32.2239 11.6624 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 0.03 0.01 0.04 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 9 0.01 -0.00 0.02 0.00 0.00 0.00 -0.00 -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 1 -0.01 0.11 0.01 -0.00 0.03 0.01 0.00 -0.01 -0.00 6 7 -0.00 -0.01 0.01 0.00 0.01 -0.02 -0.00 -0.00 0.01 7 7 -0.00 0.01 0.00 0.00 -0.02 -0.00 -0.00 0.01 0.01 8 7 0.01 -0.02 -0.03 -0.02 0.06 0.05 0.00 -0.03 -0.02 9 7 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.04 0.08 10 7 -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 -0.01 -0.01 12 6 -0.00 0.02 0.00 0.00 -0.05 -0.01 -0.00 0.02 0.01 13 6 0.01 0.03 0.05 -0.03 -0.04 -0.09 0.00 0.01 -0.00 14 6 -0.04 -0.05 -0.04 -0.02 -0.02 -0.01 0.00 0.01 0.00 15 6 0.15 0.15 0.19 0.02 0.01 0.03 -0.00 -0.00 -0.01 16 6 -0.08 -0.11 -0.11 -0.02 -0.01 -0.03 -0.00 0.00 -0.01 17 6 -0.10 -0.06 -0.13 -0.00 -0.01 -0.00 0.01 0.00 0.01 18 6 0.11 0.21 0.16 0.02 0.04 0.03 -0.00 -0.00 -0.00 19 6 -0.05 -0.12 -0.05 -0.02 -0.02 -0.03 -0.00 0.00 -0.00 20 6 -0.07 0.00 -0.11 -0.01 -0.00 -0.01 0.01 -0.00 0.01 21 6 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.02 0.03 22 6 0.00 0.00 -0.02 0.00 0.00 -0.00 0.01 0.01 -0.06 23 6 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.03 24 6 0.00 -0.02 0.01 0.00 -0.00 -0.00 0.02 0.09 -0.12 25 6 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.07 0.06 26 6 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.05 0.07 0.22 27 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.05 -0.05 -0.20 28 6 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.09 0.03 29 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.05 0.07 0.19 30 6 0.00 -0.01 -0.01 0.00 0.00 -0.00 0.05 -0.07 -0.20 31 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.01 32 1 -0.00 0.02 0.01 0.00 -0.05 -0.03 -0.00 0.03 0.01 33 1 0.00 -0.00 -0.04 -0.01 -0.01 0.07 0.01 -0.00 -0.04 34 1 0.07 -0.14 0.13 0.03 -0.01 0.06 0.01 0.00 0.01 35 1 -0.12 -0.61 -0.22 -0.00 -0.07 -0.02 0.00 0.02 0.01 36 1 -0.01 -0.00 0.07 0.00 -0.00 0.02 0.02 -0.01 -0.07 37 1 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.02 -0.06 -0.04 38 1 0.00 0.00 -0.00 0.00 0.00 -0.01 0.07 0.20 -0.45 39 1 -0.00 0.02 0.01 -0.00 0.00 -0.00 -0.06 0.35 0.09 40 1 0.00 0.01 -0.02 0.00 0.00 -0.01 0.06 0.20 -0.37 41 1 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.07 0.37 0.13 42 1 -0.09 0.12 -0.28 0.42 -0.26 0.44 -0.04 0.00 0.08 43 1 -0.10 -0.28 -0.18 0.15 0.58 0.39 0.00 0.01 0.00 100 101 102 A A A Frequencies -- 1470.5613 1479.7928 1483.3444 Red. masses -- 2.9642 4.4268 4.3855 Frc consts -- 3.7768 5.7114 5.6853 IR Inten -- 35.7218 315.7276 275.2681 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.01 0.01 0.02 0.03 0.04 0.04 3 9 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 0.02 0.01 4 8 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 1 0.01 -0.06 -0.01 0.00 -0.02 0.02 -0.00 0.00 0.04 6 7 0.01 0.03 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.00 7 7 0.02 -0.09 -0.09 0.00 -0.01 -0.01 -0.00 -0.00 0.00 8 7 -0.03 0.22 0.19 -0.00 0.02 0.01 -0.00 0.01 0.00 9 7 -0.00 -0.01 0.01 0.03 0.01 -0.12 -0.01 -0.01 0.05 10 7 -0.00 0.00 0.00 0.01 -0.01 -0.02 -0.00 0.00 0.01 11 6 -0.01 0.08 0.08 -0.00 0.01 0.01 0.00 -0.00 -0.00 12 6 0.01 -0.17 -0.07 0.00 -0.02 -0.00 -0.00 -0.00 0.00 13 6 0.01 -0.05 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 14 6 0.03 -0.02 -0.01 0.00 -0.02 -0.01 -0.00 -0.02 -0.00 15 6 -0.01 0.00 -0.00 -0.01 0.05 -0.01 -0.03 0.08 -0.05 16 6 -0.00 -0.00 -0.00 0.04 -0.02 0.07 0.13 -0.01 0.20 17 6 0.01 0.01 0.01 -0.05 -0.03 -0.07 -0.12 -0.11 -0.18 18 6 -0.00 -0.01 -0.00 -0.02 -0.00 -0.04 -0.05 0.02 -0.08 19 6 0.00 0.00 0.00 0.07 -0.00 0.10 0.16 0.00 0.24 20 6 0.00 -0.00 0.01 -0.04 -0.02 -0.06 -0.11 -0.03 -0.16 21 6 0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 0.00 -0.01 22 6 -0.00 -0.01 0.02 -0.01 0.00 0.05 0.00 -0.00 0.01 23 6 -0.00 0.01 0.01 0.05 -0.20 -0.13 -0.02 0.07 0.05 24 6 0.01 0.01 -0.04 -0.08 0.19 0.29 0.03 -0.06 -0.13 25 6 -0.00 -0.01 0.01 0.02 -0.05 -0.05 -0.01 0.01 0.02 26 6 -0.01 0.00 0.02 0.01 0.05 -0.05 -0.01 -0.02 0.03 27 6 0.00 0.00 -0.01 0.01 -0.07 -0.03 -0.00 0.03 0.00 28 6 0.00 -0.01 -0.00 -0.02 -0.01 0.10 0.01 -0.01 -0.04 29 6 -0.00 0.00 0.01 -0.01 0.09 -0.01 0.00 -0.03 0.01 30 6 0.00 0.00 -0.01 0.03 -0.11 -0.10 -0.01 0.04 0.03 31 6 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 32 1 0.01 -0.27 -0.10 0.00 -0.02 -0.01 -0.00 -0.00 -0.00 33 1 -0.05 0.00 0.29 -0.00 -0.01 0.02 0.00 -0.00 0.00 34 1 0.00 0.00 0.01 -0.12 -0.02 -0.21 -0.33 -0.02 -0.58 35 1 0.00 0.02 0.01 -0.06 -0.06 -0.06 -0.15 -0.18 -0.17 36 1 -0.01 0.01 0.03 -0.01 0.01 0.05 -0.03 -0.01 0.11 37 1 0.01 -0.02 -0.03 -0.10 0.16 0.39 0.04 -0.07 -0.16 38 1 0.01 0.02 -0.05 -0.04 0.02 0.17 0.02 0.00 -0.10 39 1 0.00 0.01 -0.01 -0.09 0.28 0.26 0.03 -0.10 -0.10 40 1 0.01 0.01 -0.05 -0.06 0.05 0.27 0.03 -0.01 -0.12 41 1 -0.00 0.02 -0.00 -0.08 0.30 0.23 0.03 -0.10 -0.09 42 1 0.05 0.08 -0.73 0.09 -0.03 -0.01 0.13 -0.06 0.07 43 1 -0.19 -0.27 -0.07 0.00 0.05 0.05 0.05 0.12 0.08 103 104 105 A A A Frequencies -- 1552.9768 1556.9330 1565.7979 Red. masses -- 4.2844 4.1734 5.0181 Frc consts -- 6.0880 5.9604 7.2487 IR Inten -- 56.4385 95.4971 123.2009 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 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 4 8 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 5 1 0.00 -0.03 0.00 -0.00 0.02 0.00 0.01 -0.04 -0.00 6 7 0.01 -0.02 -0.09 0.03 -0.05 -0.18 -0.01 0.01 0.04 7 7 0.01 -0.05 -0.05 0.01 -0.10 -0.08 -0.00 0.02 0.01 8 7 0.00 0.00 -0.04 0.02 -0.01 -0.12 -0.01 0.01 0.04 9 7 -0.01 0.03 0.02 0.00 -0.01 -0.01 0.00 0.03 -0.02 10 7 0.01 -0.01 -0.02 -0.00 0.01 0.02 -0.01 0.01 0.03 11 6 -0.01 0.10 0.08 -0.02 0.20 0.17 0.00 -0.03 -0.03 12 6 -0.02 0.02 0.13 -0.04 0.06 0.28 0.01 -0.02 -0.06 13 6 0.01 -0.01 0.00 -0.00 -0.01 0.02 0.01 -0.00 -0.01 14 6 0.03 0.01 -0.04 -0.01 0.00 0.02 0.03 0.01 -0.03 15 6 -0.03 -0.07 -0.04 0.01 0.01 0.01 -0.05 -0.16 -0.06 16 6 0.01 0.05 0.01 -0.00 -0.01 -0.00 0.01 0.09 0.01 17 6 0.01 -0.10 0.02 -0.00 0.02 -0.00 0.01 -0.18 0.04 18 6 0.00 0.07 0.00 0.00 -0.01 0.00 0.02 0.14 0.02 19 6 0.01 -0.02 0.02 -0.01 0.00 -0.01 0.00 -0.05 0.01 20 6 -0.00 0.06 -0.02 0.00 -0.01 0.01 0.00 0.14 -0.03 21 6 -0.06 -0.08 0.22 0.02 0.02 -0.07 -0.05 -0.06 0.18 22 6 0.05 0.07 -0.22 -0.01 -0.02 0.06 0.04 0.05 -0.19 23 6 -0.01 0.05 0.03 0.01 -0.03 -0.02 0.01 -0.05 -0.03 24 6 0.02 -0.11 -0.03 -0.02 0.05 0.05 -0.05 0.03 0.19 25 6 -0.03 0.06 0.13 0.02 -0.04 -0.09 0.05 -0.10 -0.16 26 6 0.02 0.05 -0.10 -0.01 -0.03 0.06 -0.01 -0.03 0.06 27 6 0.02 -0.11 -0.04 -0.01 0.06 0.03 -0.02 0.08 0.06 28 6 -0.03 0.06 0.11 0.02 -0.03 -0.07 0.03 -0.01 -0.14 29 6 0.02 0.03 -0.09 -0.01 -0.03 0.07 -0.02 -0.06 0.14 30 6 0.01 -0.08 -0.02 -0.01 0.06 0.01 -0.02 0.11 0.02 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 32 1 0.01 -0.25 -0.09 0.03 -0.49 -0.18 -0.00 0.09 0.03 33 1 0.02 -0.15 -0.16 0.05 -0.32 -0.36 -0.01 0.07 0.08 34 1 -0.02 0.05 -0.05 0.01 -0.01 0.01 -0.02 0.10 -0.06 35 1 -0.03 -0.04 -0.05 0.01 0.01 0.01 -0.04 -0.08 -0.09 36 1 0.10 -0.02 -0.33 -0.03 0.00 0.09 0.09 -0.02 -0.28 37 1 0.02 -0.00 -0.06 -0.01 0.02 0.05 -0.04 0.08 0.17 38 1 -0.08 -0.03 0.39 0.05 0.02 -0.23 0.06 0.02 -0.32 39 1 -0.07 0.21 0.23 0.05 -0.14 -0.14 0.07 -0.23 -0.20 40 1 -0.06 -0.04 0.31 0.04 0.02 -0.21 0.08 0.02 -0.37 41 1 -0.07 0.19 0.21 0.04 -0.12 -0.14 0.08 -0.21 -0.25 42 1 -0.03 0.01 0.00 0.02 -0.02 0.05 -0.05 0.02 -0.03 43 1 -0.05 -0.00 0.05 -0.03 0.06 0.11 -0.02 -0.04 -0.03 106 107 108 A A A Frequencies -- 1572.9299 1616.7884 1651.4864 Red. masses -- 8.4833 7.0286 8.5002 Frc consts -- 12.3661 10.8250 13.6593 IR Inten -- 504.0176 0.3775 223.6071 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 -0.02 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.02 3 9 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 4 8 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 5 1 0.00 -0.01 0.03 0.00 -0.00 0.00 0.00 -0.02 0.01 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 0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 -0.00 0.05 -0.00 -0.00 0.03 0.00 -0.00 0.00 0.00 10 7 -0.00 0.01 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 11 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 12 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 13 6 0.00 0.00 -0.02 0.00 -0.00 -0.00 0.01 -0.00 0.00 14 6 0.02 -0.05 -0.08 0.00 -0.00 -0.01 0.02 0.01 -0.02 15 6 0.08 0.35 0.08 0.00 0.01 0.00 -0.12 -0.01 -0.17 16 6 -0.04 -0.17 -0.04 -0.00 -0.00 -0.00 0.22 -0.04 0.36 17 6 -0.01 0.31 -0.06 0.00 0.00 0.00 -0.16 0.13 -0.27 18 6 -0.06 -0.28 -0.08 -0.00 -0.01 -0.00 0.13 0.09 0.19 19 6 0.05 0.09 0.06 0.00 0.00 0.01 -0.23 0.01 -0.35 20 6 -0.02 -0.25 0.02 -0.00 -0.00 -0.00 0.14 -0.16 0.23 21 6 -0.09 -0.08 0.28 -0.02 -0.02 0.05 -0.01 -0.01 0.05 22 6 0.07 0.09 -0.28 0.02 0.01 -0.06 0.01 0.01 -0.03 23 6 -0.00 0.01 0.01 0.00 0.02 -0.01 0.00 -0.01 -0.01 24 6 -0.02 -0.07 0.12 -0.00 -0.09 0.05 -0.00 0.01 0.01 25 6 0.02 -0.06 -0.06 -0.01 0.37 -0.16 0.00 -0.00 -0.01 26 6 0.00 -0.00 -0.01 -0.01 -0.19 0.17 -0.00 -0.00 0.01 27 6 -0.01 0.01 0.03 -0.04 0.27 0.04 0.00 -0.00 -0.00 28 6 0.01 0.04 -0.08 0.02 -0.33 0.09 -0.00 -0.00 0.00 29 6 -0.01 -0.04 0.09 0.01 0.16 -0.14 0.00 0.00 -0.01 30 6 -0.01 0.06 0.01 0.03 -0.24 -0.02 -0.00 0.00 0.01 31 6 -0.00 -0.00 0.00 -0.00 0.02 -0.01 0.00 -0.00 -0.00 32 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 33 1 -0.00 0.01 0.02 -0.00 0.00 0.00 0.00 0.00 0.01 34 1 0.01 -0.19 0.08 0.00 -0.00 0.00 -0.25 -0.05 -0.41 35 1 0.04 0.19 0.17 -0.00 0.01 0.00 0.02 -0.25 0.06 36 1 0.09 -0.02 -0.33 0.02 -0.00 -0.07 0.01 0.01 -0.10 37 1 -0.02 0.05 0.07 -0.01 0.07 0.05 -0.00 0.01 0.02 38 1 0.01 0.00 -0.07 0.09 -0.12 -0.35 0.00 0.00 -0.01 39 1 0.02 -0.10 -0.05 0.09 -0.18 -0.34 -0.00 0.01 0.00 40 1 0.04 -0.00 -0.19 -0.06 0.11 0.23 -0.00 -0.00 0.01 41 1 0.04 -0.10 -0.13 -0.06 0.07 0.25 0.00 -0.00 -0.00 42 1 0.05 -0.01 -0.00 -0.00 0.00 -0.00 -0.05 0.02 -0.01 43 1 -0.04 0.02 0.04 -0.01 -0.00 0.00 0.00 -0.02 -0.01 109 110 111 A A A Frequencies -- 1672.2659 2321.3741 3092.1403 Red. masses -- 6.0259 12.6672 1.0647 Frc consts -- 9.9284 40.2180 5.9979 IR Inten -- 35.9998 132.8781 13.7717 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 1 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 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 7 0.00 -0.01 -0.02 0.13 -0.19 -0.53 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 0.05 -0.01 0.05 14 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 -0.01 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 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 22 6 0.01 -0.00 -0.02 -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 0.01 0.03 -0.00 0.00 0.00 0.00 0.00 -0.00 25 6 0.05 -0.06 -0.20 0.00 -0.00 -0.01 0.00 -0.00 -0.00 26 6 -0.07 0.02 0.31 -0.00 0.00 0.01 -0.00 0.00 -0.00 27 6 0.07 -0.16 -0.24 0.00 -0.01 -0.01 -0.00 0.00 -0.00 28 6 -0.04 0.05 0.17 0.03 -0.04 -0.11 0.00 -0.00 -0.00 29 6 0.07 -0.02 -0.30 0.00 0.00 -0.01 0.00 -0.00 -0.00 30 6 -0.07 0.17 0.25 -0.00 0.01 0.01 -0.00 0.00 0.00 31 6 0.00 -0.00 -0.01 -0.19 0.27 0.74 -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 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 35 1 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 0.00 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 -0.00 0.01 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 38 1 0.06 0.14 -0.37 -0.00 0.00 0.00 0.00 -0.00 0.00 39 1 -0.07 0.32 0.13 -0.00 0.01 -0.00 -0.00 -0.00 0.00 40 1 -0.05 -0.15 0.33 -0.00 -0.01 0.00 -0.00 0.00 0.00 41 1 0.07 -0.33 -0.14 -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 -0.11 -0.41 -0.07 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.44 0.55 -0.55 112 113 114 A A A Frequencies -- 3168.6446 3194.5162 3198.7362 Red. masses -- 1.0887 1.1023 1.0874 Frc consts -- 6.4403 6.6279 6.5552 IR Inten -- 102.2229 0.1867 9.6550 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 1 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 7 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 -0.09 0.01 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 -0.04 0.04 -0.06 -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 0.01 -0.07 -0.01 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.03 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 -0.01 -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 0.52 -0.46 0.71 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.03 0.02 38 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.13 0.84 0.12 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.32 0.38 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.06 0.01 41 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 0.02 42 1 -0.00 -0.00 -0.00 0.24 0.86 0.16 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.21 0.25 -0.25 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3208.2567 3216.9851 3224.8767 Red. masses -- 1.0890 1.0959 1.0953 Frc consts -- 6.6041 6.6821 6.7114 IR Inten -- 4.0620 17.7014 3.5969 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 1 -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 7 -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 -0.00 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 0.04 0.01 0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.00 0.01 0.05 -0.06 -0.00 -0.00 0.01 28 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 29 6 0.01 -0.07 -0.01 -0.00 0.00 0.00 -0.01 0.04 0.01 30 6 0.00 0.03 -0.03 0.00 0.00 -0.01 0.01 0.05 -0.06 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 0.02 -0.02 -0.00 -0.00 0.00 38 1 0.01 -0.06 -0.01 0.07 -0.49 -0.07 -0.01 0.05 0.01 39 1 0.00 0.03 -0.03 -0.07 -0.55 0.65 0.01 0.05 -0.06 40 1 -0.13 0.85 0.13 0.01 -0.04 -0.01 0.07 -0.47 -0.07 41 1 -0.04 -0.31 0.37 -0.01 -0.05 0.07 -0.08 -0.55 0.67 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 -0.00 118 119 120 A A A Frequencies -- 3230.9015 3234.8234 3254.1978 Red. masses -- 1.0875 1.0907 1.0957 Frc consts -- 6.6886 6.7242 6.8366 IR Inten -- 4.0903 5.7032 11.4087 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 1 -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 7 -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 0.01 0.04 -0.08 12 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -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 -0.09 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 -0.08 -0.01 -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 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.14 -0.46 0.86 33 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.11 0.06 34 1 -0.00 -0.02 0.00 0.02 1.00 -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 -0.06 0.99 0.10 -0.00 0.02 0.00 0.00 -0.00 -0.00 37 1 -0.00 -0.01 0.01 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 0.01 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 -0.00 121 122 123 A A A Frequencies -- 3263.2049 3269.1514 3815.7534 Red. masses -- 1.0931 1.0985 1.0662 Frc consts -- 6.8581 6.9172 9.1464 IR Inten -- 4.6088 0.3223 35.8625 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 -0.06 -0.01 0.00 5 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.98 0.19 -0.01 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 7 -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 0.01 -0.01 0.00 0.00 0.00 12 6 -0.00 -0.00 0.00 -0.01 -0.08 0.04 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 -0.01 -0.07 0.05 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 -0.00 -0.00 0.00 -0.02 -0.06 0.11 -0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.09 0.86 -0.48 -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 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.07 0.81 -0.58 -0.00 -0.00 0.00 -0.00 0.00 0.00 38 1 -0.01 0.05 0.01 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 ------------------- - 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 1 and mass 1.00783 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 7 and mass 14.00307 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 Molecular mass: 421.08089 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5215.36357******************** X -0.18817 -0.58428 0.78944 Y 0.00817 0.80284 0.59614 Z 0.98210 -0.11862 0.14629 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01661 0.00274 0.00260 Rotational constants (GHZ): 0.34604 0.05700 0.05427 Zero-point vibrational energy 795209.8 (Joules/Mol) 190.05969 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 23.50 28.34 42.75 49.12 61.00 (Kelvin) 69.76 84.68 105.41 127.41 149.69 186.52 199.41 227.09 232.57 256.45 277.90 325.70 363.59 398.03 405.67 418.97 456.19 490.79 509.71 531.21 574.10 582.22 591.59 644.01 647.21 655.16 685.68 691.84 775.32 778.87 796.29 810.32 821.45 826.68 835.87 859.43 906.65 936.84 950.65 953.22 954.22 991.93 995.67 1046.41 1068.03 1103.31 1117.06 1135.37 1162.90 1194.07 1197.58 1207.09 1210.09 1219.23 1242.00 1268.49 1270.41 1300.73 1339.34 1346.46 1385.26 1385.34 1421.58 1433.56 1470.86 1487.63 1491.90 1493.92 1566.60 1640.56 1662.65 1678.35 1708.65 1729.94 1731.46 1758.82 1779.47 1788.57 1798.82 1811.11 1838.33 1877.49 1885.43 1906.83 1920.76 1935.74 1962.49 1971.15 1987.74 2012.67 2028.40 2050.05 2078.70 2105.57 2115.81 2129.09 2134.20 2234.39 2240.08 2252.83 2263.10 2326.20 2376.12 2406.02 3339.94 4448.90 4558.97 4596.20 4602.27 4615.97 4628.52 4639.88 4648.55 4654.19 4682.06 4695.02 4703.58 5490.02 Zero-point correction= 0.302879 (Hartree/Particle) Thermal correction to Energy= 0.327983 Thermal correction to Enthalpy= 0.328927 Thermal correction to Gibbs Free Energy= 0.244308 Sum of electronic and zero-point Energies= -1754.299765 Sum of electronic and thermal Energies= -1754.274662 Sum of electronic and thermal Enthalpies= -1754.273717 Sum of electronic and thermal Free Energies= -1754.358337 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 205.812 96.239 178.096 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 36.949 Vibrational 204.035 90.277 97.143 Vibration 1 0.593 1.986 7.037 Vibration 2 0.593 1.986 6.665 Vibration 3 0.593 1.984 5.849 Vibration 4 0.594 1.983 5.573 Vibration 5 0.595 1.980 5.144 Vibration 6 0.595 1.978 4.878 Vibration 7 0.596 1.974 4.495 Vibration 8 0.599 1.967 4.064 Vibration 9 0.601 1.957 3.692 Vibration 10 0.605 1.946 3.377 Vibration 11 0.612 1.924 2.951 Vibration 12 0.614 1.915 2.823 Vibration 13 0.621 1.894 2.576 Vibration 14 0.622 1.889 2.530 Vibration 15 0.629 1.869 2.347 Vibration 16 0.635 1.849 2.197 Vibration 17 0.650 1.801 1.908 Vibration 18 0.664 1.758 1.712 Vibration 19 0.678 1.717 1.554 Vibration 20 0.681 1.707 1.522 Vibration 21 0.687 1.690 1.467 Vibration 22 0.704 1.641 1.325 Vibration 23 0.721 1.593 1.207 Vibration 24 0.730 1.566 1.147 Vibration 25 0.742 1.536 1.083 Vibration 26 0.765 1.472 0.966 Vibration 27 0.770 1.460 0.946 Vibration 28 0.775 1.446 0.922 Vibration 29 0.807 1.366 0.803 Vibration 30 0.809 1.361 0.796 Vibration 31 0.814 1.349 0.780 Vibration 32 0.833 1.302 0.719 Vibration 33 0.837 1.293 0.708 Vibration 34 0.894 1.164 0.568 Vibration 35 0.896 1.159 0.562 Vibration 36 0.909 1.132 0.537 Vibration 37 0.919 1.111 0.517 Vibration 38 0.927 1.094 0.502 Vibration 39 0.931 1.086 0.496 Vibration 40 0.938 1.072 0.484 Vibration 41 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.422906-112 -112.373757 -258.750137 Total V=0 0.872919D+27 26.940974 62.033885 Vib (Bot) 0.469435-128 -128.328424 -295.487117 Vib (Bot) 1 0.126847D+02 1.103282 2.540400 Vib (Bot) 2 0.105173D+02 1.021904 2.353020 Vib (Bot) 3 0.696898D+01 0.843169 1.941469 Vib (Bot) 4 0.606357D+01 0.782728 1.802299 Vib (Bot) 5 0.487899D+01 0.688330 1.584938 Vib (Bot) 6 0.426406D+01 0.629823 1.450222 Vib (Bot) 7 0.350902D+01 0.545186 1.255337 Vib (Bot) 8 0.281383D+01 0.449297 1.034545 Vib (Bot) 9 0.232235D+01 0.365928 0.842581 Vib (Bot) 10 0.197107D+01 0.294702 0.678576 Vib (Bot) 11 0.157276D+01 0.196662 0.452832 Vib (Bot) 12 0.146767D+01 0.166628 0.383675 Vib (Bot) 13 0.128170D+01 0.107786 0.248187 Vib (Bot) 14 0.125006D+01 0.096930 0.223189 Vib (Bot) 15 0.112753D+01 0.052129 0.120031 Vib (Bot) 16 0.103500D+01 0.014940 0.034401 Vib (Bot) 17 0.871421D+00 -0.059772 -0.137630 Vib (Bot) 18 0.771332D+00 -0.112759 -0.259636 Vib (Bot) 19 0.696198D+00 -0.157267 -0.362121 Vib (Bot) 20 0.681174D+00 -0.166742 -0.383938 Vib (Bot) 21 0.656272D+00 -0.182916 -0.421180 Vib (Bot) 22 0.593914D+00 -0.226277 -0.521021 Vib (Bot) 23 0.543963D+00 -0.264431 -0.608875 Vib (Bot) 24 0.519343D+00 -0.284546 -0.655191 Vib (Bot) 25 0.493369D+00 -0.306828 -0.706498 Vib (Bot) 26 0.447003D+00 -0.349689 -0.805189 Vib (Bot) 27 0.438946D+00 -0.357589 -0.823379 Vib (Bot) 28 0.429908D+00 -0.366624 -0.844184 Vib (Bot) 29 0.383862D+00 -0.415825 -0.957472 Vib (Bot) 30 0.381274D+00 -0.418763 -0.964237 Vib (Bot) 31 0.374956D+00 -0.426020 -0.980947 Vib (Bot) 32 0.351966D+00 -0.453499 -1.044220 Vib (Bot) 33 0.347560D+00 -0.458970 -1.056819 Vib (Bot) 34 0.294324D+00 -0.531174 -1.223074 Vib (Bot) 35 0.292301D+00 -0.534170 -1.229972 Vib (Bot) 36 0.282613D+00 -0.548808 -1.263678 Vib (Bot) 37 0.275101D+00 -0.560509 -1.290619 Vib (Bot) 38 0.269318D+00 -0.569734 -1.311861 Vib (Bot) 39 0.266651D+00 -0.574057 -1.321816 Vib (Bot) 40 0.262040D+00 -0.581633 -1.339258 Vib (Bot) 41 0.250663D+00 -0.600910 -1.383647 Vib (V=0) 0.968960D+11 10.986306 25.296905 Vib (V=0) 1 0.131946D+02 1.120396 2.579807 Vib (V=0) 2 0.110292D+02 1.042542 2.400543 Vib (V=0) 3 0.748689D+01 0.874302 2.013154 Vib (V=0) 4 0.658415D+01 0.818500 1.884665 Vib (V=0) 5 0.540454D+01 0.732759 1.687240 Vib (V=0) 6 0.479327D+01 0.680632 1.567214 Vib (V=0) 7 0.404446D+01 0.606861 1.397349 Vib (V=0) 8 0.335790D+01 0.526068 1.211317 Vib (V=0) 9 0.287557D+01 0.458724 1.056251 Vib (V=0) 10 0.253350D+01 0.403721 0.929601 Vib (V=0) 11 0.215033D+01 0.332504 0.765619 Vib (V=0) 12 0.205050D+01 0.311860 0.718084 Vib (V=0) 13 0.187577D+01 0.273180 0.629021 Vib (V=0) 14 0.184634D+01 0.266313 0.613208 Vib (V=0) 15 0.173342D+01 0.238904 0.550097 Vib (V=0) 16 0.164944D+01 0.217338 0.500439 Vib (V=0) 17 0.150468D+01 0.177443 0.408578 Vib (V=0) 18 0.141921D+01 0.152048 0.350103 Vib (V=0) 19 0.135714D+01 0.132625 0.305381 Vib (V=0) 20 0.134498D+01 0.128717 0.296382 Vib (V=0) 21 0.132504D+01 0.122229 0.281444 Vib (V=0) 22 0.127636D+01 0.105973 0.244012 Vib (V=0) 23 0.123885D+01 0.093018 0.214181 Vib (V=0) 24 0.122091D+01 0.086685 0.199600 Vib (V=0) 25 0.120243D+01 0.080061 0.184348 Vib (V=0) 26 0.117068D+01 0.068438 0.157585 Vib (V=0) 27 0.116534D+01 0.066452 0.153010 Vib (V=0) 28 0.115941D+01 0.064237 0.147911 Vib (V=0) 29 0.113036D+01 0.053216 0.122534 Vib (V=0) 30 0.112878D+01 0.052611 0.121141 Vib (V=0) 31 0.112497D+01 0.051142 0.117759 Vib (V=0) 32 0.111146D+01 0.045893 0.105672 Vib (V=0) 33 0.110893D+01 0.044905 0.103397 Vib (V=0) 34 0.108020D+01 0.033502 0.077142 Vib (V=0) 35 0.107917D+01 0.033091 0.076194 Vib (V=0) 36 0.107434D+01 0.031143 0.071709 Vib (V=0) 37 0.107068D+01 0.029661 0.068298 Vib (V=0) 38 0.106792D+01 0.028538 0.065712 Vib (V=0) 39 0.106666D+01 0.028026 0.064531 Vib (V=0) 40 0.106450D+01 0.027147 0.062509 Vib (V=0) 41 0.105931D+01 0.025025 0.057621 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.265256D+08 7.423666 17.093622 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001357 0.000000428 0.000000924 2 9 0.000001609 -0.000003867 -0.000000531 3 9 -0.000001278 -0.000000275 -0.000000720 4 8 0.000001586 -0.000000360 0.000000751 5 1 0.000001811 -0.000001116 0.000000560 6 7 0.000002321 -0.000000093 0.000001203 7 7 0.000000697 0.000000265 0.000000483 8 7 0.000001059 0.000000487 0.000000662 9 7 -0.000000583 0.000000406 -0.000000152 10 7 -0.000003402 0.000002013 -0.000001176 11 6 0.000001391 -0.000000147 0.000000781 12 6 0.000002230 0.000000289 0.000001295 13 6 0.000000559 0.000000785 0.000000632 14 6 0.000000581 -0.000000292 0.000000317 15 6 0.000000428 -0.000001339 -0.000000138 16 6 0.000001135 -0.000002165 -0.000000117 17 6 0.000000899 -0.000002986 -0.000000524 18 6 -0.000000156 -0.000003030 -0.000001202 19 6 -0.000000774 -0.000001729 -0.000001126 20 6 -0.000000591 -0.000001350 -0.000000775 21 6 -0.000000112 -0.000000026 0.000000073 22 6 0.000000181 0.000000232 0.000000135 23 6 0.000000889 0.000000754 0.000000643 24 6 -0.000000195 0.000000806 0.000000075 25 6 -0.000000872 0.000001037 -0.000000102 26 6 -0.000000505 0.000001346 0.000000174 27 6 -0.000001163 0.000001632 -0.000000054 28 6 -0.000002176 0.000001517 -0.000000683 29 6 -0.000002577 0.000001217 -0.000000947 30 6 -0.000001914 0.000000937 -0.000000712 31 6 -0.000002922 0.000001826 -0.000000872 32 1 0.000001288 -0.000000341 0.000000560 33 1 0.000002681 0.000000431 0.000001592 34 1 0.000001895 -0.000002157 0.000000295 35 1 -0.000000290 -0.000003644 -0.000001493 36 1 -0.000000885 -0.000000045 -0.000000489 37 1 0.000001340 0.000000959 0.000001010 38 1 0.000000291 0.000001431 0.000000657 39 1 -0.000000870 0.000001873 0.000000174 40 1 -0.000003382 0.000001150 -0.000001415 41 1 -0.000002206 0.000000687 -0.000000911 42 1 -0.000000228 0.000001034 0.000000230 43 1 0.000000853 0.000001423 0.000000914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003867 RMS 0.000001316 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000279 RMS 0.000000046 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 --- 0.00120 0.00366 0.00468 0.00592 0.00710 Eigenvalues --- 0.00852 0.01198 0.01315 0.01370 0.01436 Eigenvalues --- 0.01524 0.01673 0.01717 0.01816 0.01839 Eigenvalues --- 0.01920 0.01935 0.02234 0.02240 0.02295 Eigenvalues --- 0.02372 0.02439 0.02571 0.02640 0.02660 Eigenvalues --- 0.02695 0.02843 0.02904 0.03147 0.03365 Eigenvalues --- 0.03647 0.04132 0.04306 0.04468 0.05234 Eigenvalues --- 0.05705 0.05737 0.06261 0.06393 0.07082 Eigenvalues --- 0.07689 0.07710 0.08044 0.09457 0.10373 Eigenvalues --- 0.10645 0.10763 0.11095 0.11143 0.11486 Eigenvalues --- 0.11618 0.11735 0.11776 0.12579 0.12717 Eigenvalues --- 0.13274 0.14881 0.15394 0.15568 0.16527 Eigenvalues --- 0.17297 0.17702 0.17780 0.18092 0.19235 Eigenvalues --- 0.19379 0.19667 0.20110 0.20805 0.21589 Eigenvalues --- 0.22412 0.22961 0.23228 0.23627 0.25991 Eigenvalues --- 0.26226 0.28095 0.28568 0.29135 0.29656 Eigenvalues --- 0.30606 0.32621 0.32746 0.34297 0.34446 Eigenvalues --- 0.34971 0.35307 0.35483 0.36121 0.36299 Eigenvalues --- 0.36316 0.36512 0.36666 0.37021 0.37159 Eigenvalues --- 0.37269 0.37496 0.37517 0.37642 0.38435 Eigenvalues --- 0.39053 0.39929 0.40067 0.41652 0.41726 Eigenvalues --- 0.43144 0.43396 0.44477 0.46251 0.46562 Eigenvalues --- 0.46715 0.47042 0.47876 0.49473 0.50713 Eigenvalues --- 0.51146 0.51854 0.52442 0.52583 0.53738 Eigenvalues --- 0.57201 0.61124 1.20761 Angle between quadratic step and forces= 61.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38441 -0.00000 0.00000 -0.00000 -0.00000 3.38441 R2 3.20751 -0.00000 0.00000 -0.00000 -0.00000 3.20751 R3 2.54329 0.00000 0.00000 0.00000 0.00000 2.54329 R4 2.57898 0.00000 0.00000 0.00000 0.00000 2.57898 R5 1.82647 -0.00000 0.00000 -0.00000 -0.00000 1.82647 R6 2.68228 -0.00000 0.00000 -0.00000 -0.00000 2.68228 R7 2.57166 0.00000 0.00000 -0.00000 -0.00000 2.57166 R8 2.49453 -0.00000 0.00000 0.00000 0.00000 2.49453 R9 2.57324 -0.00000 0.00000 -0.00000 -0.00000 2.57324 R10 2.50326 0.00000 0.00000 0.00000 0.00000 2.50326 R11 2.55570 -0.00000 0.00000 -0.00000 -0.00000 2.55570 R12 2.72362 0.00000 0.00000 0.00000 0.00000 2.72362 R13 2.53577 -0.00000 0.00000 -0.00000 -0.00000 2.53577 R14 2.54331 -0.00000 0.00000 -0.00000 -0.00000 2.54331 R15 2.20818 -0.00000 0.00000 -0.00000 -0.00000 2.20817 R16 2.04299 0.00000 0.00000 0.00000 0.00000 2.04299 R17 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R18 2.92791 0.00000 0.00000 0.00000 0.00000 2.92791 R19 2.05755 -0.00000 0.00000 -0.00000 -0.00000 2.05755 R20 2.06678 -0.00000 0.00000 -0.00000 -0.00000 2.06678 R21 2.95343 -0.00000 0.00000 -0.00000 -0.00000 2.95343 R22 2.78859 -0.00000 0.00000 -0.00000 -0.00000 2.78859 R23 2.63807 0.00000 0.00000 0.00000 0.00000 2.63807 R24 2.63571 0.00000 0.00000 0.00000 0.00000 2.63571 R25 2.62437 0.00000 0.00000 0.00000 0.00000 2.62437 R26 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R27 2.64174 0.00000 0.00000 0.00000 0.00000 2.64174 R28 2.59414 0.00000 0.00000 0.00000 0.00000 2.59414 R29 2.05611 0.00000 0.00000 0.00000 0.00000 2.05612 R30 2.58128 0.00000 0.00000 0.00000 0.00000 2.58128 R31 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R32 2.04998 -0.00000 0.00000 -0.00000 -0.00000 2.04998 R33 2.64173 -0.00000 0.00000 0.00000 0.00000 2.64173 R34 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R35 2.76994 -0.00000 0.00000 -0.00000 -0.00000 2.76994 R36 2.65045 -0.00000 0.00000 -0.00000 -0.00000 2.65045 R37 2.65134 -0.00000 0.00000 -0.00000 -0.00000 2.65134 R38 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R39 2.05166 -0.00000 0.00000 -0.00000 -0.00000 2.05166 R40 2.65187 -0.00000 0.00000 -0.00000 -0.00000 2.65187 R41 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R42 2.65235 -0.00000 0.00000 -0.00000 -0.00000 2.65235 R43 2.69325 -0.00000 0.00000 0.00000 0.00000 2.69325 R44 2.61576 -0.00000 0.00000 -0.00000 -0.00000 2.61576 R45 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R46 2.04955 -0.00000 0.00000 -0.00000 -0.00000 2.04955 A1 1.54789 -0.00000 0.00000 -0.00000 -0.00000 1.54789 A2 1.88656 0.00000 0.00000 0.00000 0.00000 1.88656 A3 1.78203 -0.00000 0.00000 -0.00000 -0.00000 1.78203 A4 1.77346 -0.00000 0.00000 -0.00000 -0.00000 1.77346 A5 1.91516 0.00000 0.00000 0.00000 0.00000 1.91516 A6 2.10016 -0.00000 0.00000 0.00000 0.00000 2.10016 A7 2.25870 -0.00000 0.00000 -0.00000 -0.00000 2.25870 A8 1.95590 -0.00000 0.00000 -0.00000 -0.00000 1.95590 A9 2.02378 0.00000 0.00000 0.00000 0.00000 2.02378 A10 2.14587 -0.00000 0.00000 -0.00000 -0.00000 2.14587 A11 2.11350 -0.00000 0.00000 -0.00000 -0.00000 2.11350 A12 1.93017 0.00000 0.00000 -0.00000 -0.00000 1.93017 A13 2.21739 -0.00000 0.00000 0.00000 0.00000 2.21739 A14 2.13562 -0.00000 0.00000 -0.00000 -0.00000 2.13562 A15 1.94831 0.00000 0.00000 0.00000 0.00000 1.94831 A16 1.88010 -0.00000 0.00000 -0.00000 -0.00000 1.88010 A17 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91404 A18 1.92470 0.00000 0.00000 0.00000 0.00000 1.92470 A19 1.88349 0.00000 0.00000 0.00000 0.00000 1.88349 A20 1.91326 0.00000 0.00000 0.00000 0.00000 1.91326 A21 1.81942 0.00000 0.00000 0.00000 0.00000 1.81942 A22 1.93770 -0.00000 0.00000 -0.00000 -0.00000 1.93770 A23 1.95565 0.00000 0.00000 0.00000 0.00000 1.95565 A24 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A25 1.94318 -0.00000 0.00000 -0.00000 -0.00000 1.94318 A26 1.90850 -0.00000 0.00000 -0.00000 -0.00000 1.90850 A27 2.09078 -0.00000 0.00000 -0.00000 -0.00000 2.09078 A28 2.11263 -0.00000 0.00000 0.00000 0.00000 2.11263 A29 2.07283 0.00000 0.00000 -0.00000 -0.00000 2.07283 A30 2.08353 0.00000 0.00000 -0.00000 -0.00000 2.08353 A31 2.12270 -0.00000 0.00000 0.00000 0.00000 2.12270 A32 2.07486 0.00000 0.00000 0.00000 0.00000 2.07486 A33 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 A34 2.08754 0.00000 0.00000 0.00000 0.00000 2.08754 A35 2.12416 0.00000 0.00000 0.00000 0.00000 2.12416 A36 2.04493 0.00000 0.00000 0.00000 0.00000 2.04494 A37 2.07996 -0.00000 0.00000 -0.00000 -0.00000 2.07996 A38 2.15716 -0.00000 0.00000 -0.00000 -0.00000 2.15716 A39 2.13958 -0.00000 0.00000 -0.00000 -0.00000 2.13958 A40 2.06785 -0.00000 0.00000 -0.00000 -0.00000 2.06785 A41 2.11445 0.00000 0.00000 -0.00000 -0.00000 2.11445 A42 2.09899 0.00000 0.00000 0.00000 0.00000 2.09899 A43 2.23430 -0.00000 0.00000 -0.00000 -0.00000 2.23430 A44 2.04423 0.00000 0.00000 0.00000 0.00000 2.04423 A45 2.00451 0.00000 0.00000 0.00000 0.00000 2.00451 A46 1.96491 0.00000 0.00000 0.00000 0.00000 1.96491 A47 2.18470 -0.00000 0.00000 -0.00000 -0.00000 2.18470 A48 2.13225 -0.00000 0.00000 -0.00000 -0.00000 2.13225 A49 1.95022 0.00000 0.00000 0.00000 0.00000 1.95022 A50 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A51 2.23308 -0.00000 0.00000 -0.00000 -0.00000 2.23308 A52 2.00568 0.00000 0.00000 -0.00000 -0.00000 2.00568 A53 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A54 2.18401 -0.00000 0.00000 -0.00000 -0.00000 2.18401 A55 2.12246 -0.00000 0.00000 -0.00000 -0.00000 2.12246 A56 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A57 2.07508 0.00000 0.00000 0.00000 0.00000 2.07508 A58 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A59 2.10082 0.00000 0.00000 0.00000 0.00000 2.10082 A60 2.07353 0.00000 0.00000 0.00000 0.00000 2.07353 A61 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A62 2.10264 -0.00000 0.00000 -0.00000 -0.00000 2.10264 A63 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A64 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A65 2.09497 -0.00000 0.00000 -0.00000 -0.00000 2.09497 A66 2.09846 -0.00000 0.00000 -0.00000 -0.00000 2.09846 A67 2.09315 -0.00000 0.00000 -0.00000 -0.00000 2.09315 A68 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A69 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A70 2.10760 -0.00000 0.00000 -0.00000 -0.00000 2.10760 A71 2.07245 0.00000 0.00000 0.00000 0.00000 2.07245 A72 2.10314 -0.00000 0.00000 -0.00000 -0.00000 2.10314 A73 3.14021 -0.00000 0.00000 -0.00000 -0.00000 3.14021 A74 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 -0.01340 -0.00000 0.00000 -0.00000 -0.00000 -0.01340 D2 3.07363 -0.00000 0.00000 -0.00000 -0.00000 3.07363 D3 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D4 3.13703 0.00000 0.00000 0.00000 0.00000 3.13703 D5 -2.98305 0.00000 0.00000 0.00000 0.00000 -2.98305 D6 -0.94293 0.00000 0.00000 0.00000 0.00000 -0.94293 D7 1.19667 -0.00000 0.00000 0.00000 0.00000 1.19667 D8 0.00418 -0.00000 0.00000 -0.00000 -0.00000 0.00418 D9 3.13596 -0.00000 0.00000 -0.00000 -0.00000 3.13596 D10 -0.01362 0.00000 0.00000 0.00000 0.00000 -0.01362 D11 3.13111 -0.00000 0.00000 -0.00000 -0.00000 3.13111 D12 -0.01478 0.00000 0.00000 0.00000 0.00000 -0.01478 D13 -3.02453 0.00000 0.00000 -0.00000 -0.00000 -3.02454 D14 0.00658 -0.00000 0.00000 -0.00000 -0.00000 0.00658 D15 -3.12539 -0.00000 0.00000 -0.00000 -0.00000 -3.12539 D16 0.01892 -0.00000 0.00000 -0.00000 -0.00000 0.01892 D17 -3.12563 -0.00000 0.00000 -0.00000 -0.00000 -3.12563 D18 3.01312 -0.00000 0.00000 0.00000 0.00000 3.01312 D19 -0.13143 0.00000 0.00000 0.00000 0.00000 -0.13143 D20 1.71302 0.00000 0.00000 0.00000 0.00000 1.71302 D21 -0.40241 0.00000 0.00000 0.00000 0.00000 -0.40241 D22 -2.48367 0.00000 0.00000 0.00000 0.00000 -2.48367 D23 -1.26772 -0.00000 0.00000 -0.00000 -0.00000 -1.26772 D24 2.90004 -0.00000 0.00000 -0.00000 -0.00000 2.90004 D25 0.81878 -0.00000 0.00000 -0.00000 -0.00000 0.81878 D26 0.01880 0.00000 0.00000 0.00000 0.00000 0.01880 D27 -3.07011 0.00000 0.00000 0.00000 0.00000 -3.07011 D28 -0.01571 -0.00000 0.00000 -0.00000 -0.00000 -0.01571 D29 3.13271 -0.00000 0.00000 -0.00000 -0.00000 3.13271 D30 1.18976 -0.00000 0.00000 0.00000 0.00000 1.18976 D31 -0.87805 -0.00000 0.00000 0.00000 0.00000 -0.87805 D32 -2.98162 0.00000 0.00000 0.00000 0.00000 -2.98162 D33 -3.00411 -0.00000 0.00000 0.00000 0.00000 -3.00411 D34 1.21126 -0.00000 0.00000 0.00000 0.00000 1.21126 D35 -0.89231 0.00000 0.00000 0.00000 0.00000 -0.89231 D36 -0.91469 -0.00000 0.00000 0.00000 0.00000 -0.91469 D37 -2.98251 0.00000 0.00000 0.00000 0.00000 -2.98251 D38 1.19710 0.00000 0.00000 0.00000 0.00000 1.19710 D39 -0.09322 -0.00000 0.00000 -0.00000 -0.00000 -0.09322 D40 -3.10680 -0.00000 0.00000 -0.00000 -0.00000 -3.10680 D41 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 D42 -1.11513 0.00000 0.00000 -0.00000 -0.00000 -1.11513 D43 -2.25987 -0.00000 0.00000 -0.00000 -0.00000 -2.25987 D44 1.00973 -0.00000 0.00000 -0.00000 -0.00000 1.00973 D45 0.21472 0.00000 0.00000 -0.00000 -0.00000 0.21472 D46 -2.94633 0.00000 0.00000 -0.00000 -0.00000 -2.94633 D47 -1.81529 -0.00000 0.00000 -0.00000 -0.00000 -1.81529 D48 1.30685 -0.00000 0.00000 -0.00000 -0.00000 1.30685 D49 2.37081 -0.00000 0.00000 -0.00000 -0.00000 2.37081 D50 -0.79024 -0.00000 0.00000 -0.00000 -0.00000 -0.79024 D51 -3.03402 -0.00000 0.00000 -0.00000 -0.00000 -3.03402 D52 0.03723 0.00000 0.00000 0.00000 0.00000 0.03723 D53 -0.01752 0.00000 0.00000 0.00000 0.00000 -0.01752 D54 3.05372 0.00000 0.00000 0.00000 0.00000 3.05372 D55 -0.00912 -0.00000 0.00000 -0.00000 -0.00000 -0.00912 D56 3.06704 0.00000 0.00000 0.00000 0.00000 3.06704 D57 -3.02399 -0.00000 0.00000 -0.00000 -0.00000 -3.02399 D58 0.05217 0.00000 0.00000 0.00000 0.00000 0.05217 D59 -3.13560 -0.00000 0.00000 -0.00000 -0.00000 -3.13560 D60 -0.04221 -0.00000 0.00000 -0.00000 -0.00000 -0.04221 D61 0.07441 -0.00000 0.00000 -0.00000 -0.00000 0.07441 D62 -3.11540 -0.00000 0.00000 -0.00000 -0.00000 -3.11540 D63 -3.12454 0.00000 0.00000 0.00000 0.00000 -3.12454 D64 0.06644 0.00000 0.00000 0.00000 0.00000 0.06644 D65 0.06573 -0.00000 0.00000 -0.00000 -0.00000 0.06572 D66 -3.02648 0.00000 0.00000 -0.00000 -0.00000 -3.02648 D67 -0.03045 0.00000 0.00000 0.00000 0.00000 -0.03045 D68 3.05937 0.00000 0.00000 0.00000 0.00000 3.05937 D69 3.04635 0.00000 0.00000 0.00000 0.00000 3.04635 D70 -0.02804 -0.00000 0.00000 -0.00000 -0.00000 -0.02804 D71 0.03904 -0.00000 0.00000 -0.00000 -0.00000 0.03904 D72 3.12112 0.00000 0.00000 -0.00000 -0.00000 3.12112 D73 -3.08347 -0.00000 0.00000 -0.00000 -0.00000 -3.08347 D74 -0.00139 0.00000 0.00000 -0.00000 -0.00000 -0.00139 D75 0.00522 -0.00000 0.00000 -0.00000 -0.00000 0.00522 D76 3.13958 -0.00000 0.00000 -0.00000 -0.00000 3.13958 D77 -3.12646 -0.00000 0.00000 -0.00000 -0.00000 -3.12646 D78 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D79 -3.10800 0.00000 0.00000 0.00000 0.00000 -3.10800 D80 0.03195 0.00000 0.00000 0.00000 0.00000 0.03195 D81 0.04116 -0.00000 0.00000 -0.00000 -0.00000 0.04116 D82 -3.10207 -0.00000 0.00000 0.00000 0.00000 -3.10207 D83 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D84 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D85 0.00149 -0.00000 0.00000 -0.00000 -0.00000 0.00149 D86 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D87 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D88 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D89 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D90 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D91 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14073 -0.00000 0.00000 0.00000 0.00000 -3.14073 D93 3.13714 0.00000 0.00000 0.00000 0.00000 3.13714 D94 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D95 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 D96 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D97 3.13975 0.00000 0.00000 0.00000 0.00000 3.13975 D98 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D99 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D102 -0.00047 0.00000 0.00000 0.00000 0.00000 -0.00047 D103 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D105 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D106 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000003 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-7.750181D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.791 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6973 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3459 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3647 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9665 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4194 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3609 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3201 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3617 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3247 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3524 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4413 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3419 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3459 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1685 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0811 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0804 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5494 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0888 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0937 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5629 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4757 -DE/DX = 0.0 ! ! R23 R(15,16) 1.396 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3948 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3888 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0832 -DE/DX = 0.0 ! ! R27 R(17,18) 1.398 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3728 -DE/DX = 0.0 ! ! R29 R(18,35) 1.088 -DE/DX = 0.0 ! ! R30 R(19,20) 1.366 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3822 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0848 -DE/DX = 0.0 ! ! R33 R(23,24) 1.3979 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0815 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4658 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4026 -DE/DX = 0.0 ! ! R37 R(25,30) 1.403 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3845 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0857 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4033 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0847 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4036 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4252 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3842 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0848 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0846 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.6878 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.0921 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.1028 -DE/DX = 0.0 ! ! A4 A(8,7,11) 101.6117 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7308 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.3305 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.4139 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.065 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.9539 -DE/DX = 0.0 ! ! A10 A(6,11,32) 122.9492 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.0944 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.5908 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.0468 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.3622 -DE/DX = 0.0 ! ! A15 A(8,13,14) 111.63 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.7219 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.6667 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.2771 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.9158 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6217 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.2449 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.0222 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.0502 -DE/DX = 0.0 ! ! A24 A(13,14,15) 108.7191 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.336 -DE/DX = 0.0 ! ! A26 A(15,14,21) 109.3492 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.7927 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.0445 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.7644 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.3773 -DE/DX = 0.0 ! ! A31 A(15,16,34) 121.6218 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.8807 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.6304 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.607 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.7054 -DE/DX = 0.0 ! ! A36 A(17,18,19) 117.1661 -DE/DX = 0.0 ! ! A37 A(17,18,35) 119.1728 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.5959 -DE/DX = 0.0 ! ! A39 A(18,19,20) 122.5891 -DE/DX = 0.0 ! ! A40 A(3,20,15) 118.4789 -DE/DX = 0.0 ! ! A41 A(3,20,19) 121.1489 -DE/DX = 0.0 ! ! A42 A(15,20,19) 120.2634 -DE/DX = 0.0 ! ! A43 A(14,21,22) 128.0158 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.1256 -DE/DX = 0.0 ! ! A45 A(22,21,36) 114.8502 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.581 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.1739 -DE/DX = 0.0 ! ! A48 A(9,22,21) 122.1691 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.7395 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.3119 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.9461 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.917 -DE/DX = 0.0 ! ! A53 A(9,24,25) 119.9469 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.1348 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.6081 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.4985 -DE/DX = 0.0 ! ! A57 A(26,25,30) 118.8933 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.8266 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.3683 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.8047 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.8612 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.4724 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.6664 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.734 -DE/DX = 0.0 ! ! A65 A(27,28,31) 120.0332 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.2328 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.9285 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.6221 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4494 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7563 -DE/DX = 0.0 ! ! A71 A(25,30,41) 118.7428 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.5008 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9208 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 180.0014 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.7679 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.1063 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.2575 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7387 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -170.9164 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -54.0261 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 68.564 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.2397 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6772 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.7802 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.3994 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.8469 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -173.2931 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3773 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.0715 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 1.0843 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.0855 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 172.6391 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -7.5307 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 98.1488 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -23.0562 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -142.3039 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -72.6348 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 166.1602 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 46.9124 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 1.077 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -175.9046 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.9001 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.4909 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 68.1685 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -50.3086 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -170.8345 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -172.1228 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 69.4002 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -51.1257 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -52.4081 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -170.8851 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 68.589 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -5.3411 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -178.0067 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 108.7733 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.8923 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -129.4813 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.8531 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 12.3023 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -168.8123 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -104.0082 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 74.8772 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 135.8373 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -45.2773 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -173.8364 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) 2.1329 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.004 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.9654 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) -0.5227 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 175.7284 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.2621 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 2.989 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.6564 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.4187 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 4.2631 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -178.4991 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -179.0228 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 3.8067 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 3.7658 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -173.4047 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.7449 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 175.2889 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.5428 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.6067 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 2.237 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) 178.827 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.6698 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) -0.0798 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.299 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.8847 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.1331 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.4526 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -178.0754 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 1.8306 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 2.3582 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -177.7358 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) 179.9917 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.2133 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.0852 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.6933 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) -179.9865 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.0107 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.078 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9193 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0368 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9504 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.745 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.1686 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0199 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.9607 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8944 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.0464 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0269 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9678 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9677 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0271 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0226 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) -179.9746 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9827 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0201 -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 0.255416D+01 0.649202D+01 0.216551D+02 x -0.104059D+00 -0.264493D+00 -0.882253D+00 y -0.235342D+01 -0.598179D+01 -0.199531D+02 z 0.987076D+00 0.250890D+01 0.836878D+01 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 0.486818D+03 0.721390D+02 0.802654D+02 aniso 0.700761D+03 0.103842D+03 0.115540D+03 xx 0.181784D+03 0.269376D+02 0.299722D+02 yx -0.368196D+02 -0.545610D+01 -0.607073D+01 yy 0.370925D+03 0.549654D+02 0.611572D+02 zx -0.284274D+02 -0.421251D+01 -0.468705D+01 zy -0.140346D+03 -0.207971D+02 -0.231399D+02 zz 0.907745D+03 0.134514D+03 0.149667D+03 ---------------------------------------------------------------------- Dipole orientation: 16 4.49089583 17.35813346 -3.80256630 9 -0.21413894 7.27887367 -12.02597599 9 5.21895147 15.70877655 -14.40404888 8 4.95346970 13.02308901 -6.83915356 1 3.16689706 12.96270806 -6.46430035 7 9.09029543 7.10607004 -9.95859541 7 8.80155790 10.35208960 -12.76830773 7 8.66585592 11.21777402 -10.34886078 7 3.65419699 20.88146548 -7.17321533 7 0.85311919 34.65375419 -4.13762757 6 9.06284576 7.88869787 -12.40812247 6 8.81526544 9.25394014 -8.72016569 6 8.09692404 13.83500814 -9.85440969 6 5.26538533 14.22239388 -9.21802224 6 3.63711068 12.89621452 -11.29472907 6 2.31023036 10.69212533 -10.71096544 6 1.06735268 9.39309480 -12.62279552 6 1.02908744 10.28438670 -15.10934905 6 2.40012522 12.42635164 -15.62100422 6 3.70702036 13.70832408 -13.80122963 6 4.60905371 16.93083682 -9.11903791 6 4.20150557 18.41111690 -7.00595411 6 3.89108536 20.35836621 -2.83977648 6 3.49795236 21.98243855 -4.88588239 6 2.93464222 24.68732146 -4.68882466 6 2.83065114 25.91731914 -2.34336585 6 2.29611862 28.47405450 -2.19279112 6 1.85249462 29.86291762 -4.40789621 6 1.95458410 28.64935675 -6.76411970 6 2.49034556 26.09229285 -6.89297481 6 1.30320453 32.49546202 -4.26105765 1 9.25781361 6.60640556 -13.98657966 1 8.71899511 9.50310251 -6.69603435 1 2.32403364 9.89905119 -8.82395325 1 -0.13473944 9.31868898 -16.50238296 1 4.44919815 17.91979911 -10.90756684 1 3.83366220 20.81029646 -0.84745214 1 3.17633665 24.87590531 -0.60979821 1 2.21990890 29.41465534 -0.37323345 1 1.61205908 29.72653232 -8.47438480 1 2.57437745 25.13704679 -8.70435591 1 8.60504983 14.91398599 -11.53105082 1 9.20727438 14.49544396 -8.24117171 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.255416D+01 0.649202D+01 0.216551D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.255416D+01 0.649202D+01 0.216551D+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 0.486818D+03 0.721390D+02 0.802654D+02 aniso 0.700761D+03 0.103842D+03 0.115540D+03 xx 0.183115D+03 0.271349D+02 0.301917D+02 yx -0.138622D+02 -0.205417D+01 -0.228558D+01 yy 0.728472D+03 0.107948D+03 0.120109D+03 zx 0.458046D+02 0.678754D+01 0.755216D+01 zy 0.290099D+03 0.429882D+02 0.478309D+02 zz 0.548866D+03 0.813335D+02 0.904957D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RM06L\6-31G(d,p)\C21H13F2N5O1S 1\JACOL\24-Feb-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/6-31G(d,p) Freq\\gaussian input\\0,1\S,2.2069116209,5.350561391 4,7.7827823877\F,0.0417998016,7.3599593973,1.0850968848\F,2.8439131644 ,10.1709317261,4.8262164124\O,2.5789804734,5.9352503027,5.058044988\H, 1.6274823285,5.7656878146,5.0667461001\N,4.9175044543,6.1831701298,1.6 2422703\N,4.7789612296,8.2231710609,2.6261196468\N,4.6426718385,7.2230 089889,3.5400798951\N,1.7868670344,7.7288065141,8.7933609785\N,0.04360 33464,9.1140534599,16.0689580938\C,4.9445928985,7.538468931,1.50429396 37\C,4.7146651551,6.0238791019,2.9188369483\C,4.2938072707,7.526968141 9,4.9050620406\C,2.7779448947,7.3367111538,5.163044841\C,1.9811042056, 8.1005661025,4.0566150611\C,1.298784174,7.3827978927,3.0727050981\C,0. 7016990079,8.0663084108,2.0215397663\C,0.722312295,9.4621070032,1.9467 84648\C,1.4273069646,10.1313392868,2.9161021572\C,2.0604572149,9.48829 73506,3.9415045403\C,2.3901049146,7.8534575774,6.4897400222\C,2.107932 1343,7.1326465324,7.6348556937\C,1.8261417764,5.5051747378,9.429621727 9\C,1.6391970762,6.8416226659,9.794584125\C,1.2984596266,7.3084866514, 11.1416054593\C,1.1753061651,6.4186806159,12.2187529554\C,0.8529037124 ,6.8774060236,13.484653843\C,0.6462858469,8.2487287485,13.6992814619\C ,0.7684308035,9.1471825756,12.62790592\C,1.091019253,8.677781952,11.36 6313109\C,0.3150777466,8.7250386741,15.0010636517\H,5.1000447944,8.042 2635569,0.56046538\H,4.616573254,5.0894304779,3.4521949424\H,1.2767601 254,6.2998267957,3.0722133369\H,0.1510481191,9.9599058877,1.1659488891 \H,2.330004075,8.9306863083,6.6027358989\H,1.7463628189,4.6272737235,1 0.0561795969\H,1.3355626915,5.3548279445,12.0729488746\H,0.7599183954, 6.1842582151,14.3137446112\H,0.6088299635,10.2069640566,12.7959805996\ H,1.18817248,9.3638265991,10.5319223085\H,4.5830618119,8.5585367652,5. 0992312111\H,4.8364330422,6.8599457538,5.5809358999\\Version=ES64L-G16 RevA.03\HF=-1754.6026445\RMSD=1.630e-09\RMSF=1.316e-06\ZeroPoint=0.302 8794\Thermal=0.3279829\Dipole=-0.1040595,-2.3534179,0.9870763\DipoleDe riv=0.0994419,0.1435673,-0.094663,0.0807749,-0.2220932,-0.1511726,0.03 01556,-0.5430801,0.6842344,-0.5132365,-0.1549318,-0.8404271,-0.4487367 ,-0.1826488,-1.2598835,-0.5509243,-0.1585582,-1.4518058,-0.4868971,-0. 5352146,0.1459286,-0.2420191,-0.6751761,0.1531141,-0.3012197,-0.652509 3,0.1645624,-0.4073354,-0.1036591,0.1999854,-0.0493562,-0.6735663,-0.3 275168,0.080908,-0.2034488,-0.3147922,0.1360273,0.0327284,0.0458884,0. 0228547,0.278848,0.0763588,0.0192926,0.084055,0.1790242,-0.342922,0.02 90621,0.0983922,-0.0625974,-0.43659,0.0142168,0.3122698,-0.1277754,-0. 8226879,-0.2572278,-0.0482397,0.0923231,0.1497925,-0.522195,-0.3617677 ,-0.0989968,0.0212346,-0.0112744,-0.2730452,0.0487744,0.0759043,0.1233 985,-0.0777492,-0.1003647,0.3186236,-0.1956756,-0.7528372,-0.2487702,0 .0793701,0.0480774,0.0955913,-0.465426,-0.8156155,0.0681875,-0.3590469 ,-0.0747475,-0.3888328,0.0112105,0.1081663,0.0231188,-0.3517905,-0.165 8154,0.0689234,-0.0651994,-0.7823738,0.0367952,0.0260681,-0.0506561,0. 1696176,0.4064359,-0.2162377,-0.007041,-0.1578971,0.3732312,0.0999734, -0.0138238,-0.0982884,-0.2864877,0.3844147,0.4227695,-0.2800459,0.2005 436,0.6647118,0.5842011,-0.1775018,-0.2623412,0.0320424,0.100555,0.085 657,-0.3418775,0.1220548,0.7879743,0.223859,0.2419238,-0.5974868,-0.07 66526,0.6894183,0.0432978,0.1552264,0.1371214,-0.5226117,0.0241094,-0. 2131605,0.9512152,0.0086986,-0.1056979,0.1512077,0.0709756,-0.2175278, 0.9530742,-0.2096238,-0.0843432,-0.1178335,0.0284145,0.0628749,-0.0579 189,-0.0262826,-0.0907942,-0.5694952,0.4844642,0.3358726,0.4650078,0.5 148342,0.2692401,1.3909219,0.5715753,0.3302663,1.3930114,-0.0528632,-0 .0525347,0.078572,-0.3897693,0.7347264,-1.9471856,0.1105585,-0.2444684 ,0.4471816,-0.2009264,-0.3880636,0.5535688,0.440814,-1.7984875,3.31122 85,0.1163674,-0.3821981,0.4723479,0.5001827,1.0224167,-0.9191369,0.088 0976,1.2549588,-1.6430047,0.1838886,1.212546,-1.3901755,-0.1682788,-0. 0070031,0.0565221,-0.0431325,0.0297514,-0.2397242,-0.3024995,-0.072711 ,0.7785133,0.0291581,-0.0203318,0.0798011,-0.1794833,0.8004944,0.08349 93,0.1014177,-0.0470058,-0.1874794,-0.1674325,-0.2262708,0.346353,0.05 86658,0.2879158,-0.9467953,-0.1000428,0.8362427,-1.5752874,0.1788591,0 .0320108,-0.3488038,-0.1208181,-0.5041201,2.243112,-0.1255611,0.114334 6,0.7875717,0.0604293,-0.009137,-0.0822288,-0.005303,0.1006024,0.11073 64,-0.0333408,0.0495881,0.4245273,-0.1259603,-0.051188,0.0815983,-0.01 94849,0.1282757,-0.1346558,0.0189415,0.0936676,-0.4330082,-0.0811245,0 .0131456,-0.0817307,-0.02077,0.0371903,0.0689457,-0.0421863,-0.1382598 ,0.2724718,0.0407454,0.015073,0.1439807,0.0387436,0.1279815,-0.3256223 ,0.0877648,-0.1084145,-0.4336749,-0.0785756,-0.0630158,-0.0347881,-0.0 296984,0.1321466,0.0632228,-0.0430303,0.1641891,0.0257884,-0.1199659,0 .0442649,0.0414376,0.0290866,-0.169837,-0.1398396,0.0256235,-0.1763928 ,-0.2375584,0.2166965,-0.0285153,-0.1820998,-0.0429612,0.1183382,0.296 8826,-0.1311917,0.1708436,0.8706902,0.1357792,-0.0101129,0.0013188,-0. 0124154,0.0429462,0.0660648,0.0452943,0.0536912,-0.0221688,0.1645156,- 0.0213568,-0.0152666,-0.0166938,0.0452086,0.055043,-0.0040807,0.062861 2,0.0551901,0.1582552,0.0157876,0.0077724,-0.0306231,-0.0064658,-0.076 5833,-0.018604,0.0282295,0.1330238,0.1047978,0.0375179,-0.0343177,0.04 30194,0.0621296,0.1171378,-0.1268868,0.1028061,-0.1720023,0.1294343,-0 .0040594,0.0005761,0.0412293,-0.0025834,0.040504,0.0217242,0.0160508,0 .0416161,0.1681381,-0.0249805,0.0367324,-0.0035074,0.1134237,0.004275, 0.0197855,0.0715549,0.071076,0.1101745,0.042279,-0.0003401,0.0316481,- 0.0867934,-0.0444756,0.0144829,-0.0858509,0.1453348,0.1295303,-0.00275 ,0.0292587,-0.00255,0.0253076,0.0784809,0.0253488,0.0778772,-0.0532286 ,0.1253836,0.0272827,0.0272571,0.0301694,-0.0482964,-0.0626864,0.01866 85,-0.0234167,0.0381501,0.1249989,-0.0044534,-0.0146508,-0.0059754,0.0 508615,0.1197457,0.0057007,0.0628442,0.1013641,0.098178,0.0086818,0.00 83469,-0.0486772,0.0092674,-0.037093,0.0426725,0.015067,0.0105588,-0.0 4111,0.0376104,0.0510749,0.0871005,0.0362035,0.0575365,-0.0005655,0.02 25612,-0.0680207\Polar=181.7842603,-36.8195996,370.9246652,-28.4274225 ,-140.3456175,907.744501\Quadrupole=29.0736718,-30.3720058,1.298334,-7 .0510497,19.5182748,-33.1820533\PG=C01 [X(C21H13F2N5O1S1)]\NImag=0\\0. 05699035,-0.02345855,0.23556674,-0.06597762,0.03982267,0.32057013,-0.0 0009700,0.00002045,0.00055309,0.11704993,-0.00032809,0.00025230,0.0009 5589,0.08869973,0.15649399,-0.00018201,-0.00001968,0.00088887,0.136987 24,0.12135441,0.22149349,0.00011977,-0.00032829,-0.00095907,-0.0034687 7,-0.00197262,-0.00183800,0.13297935,0.00004647,-0.00001829,-0.0006453 2,-0.00146664,-0.00088429,-0.00178345,0.08792924,0.14840715,0.00039663 ,0.00031748,-0.00175973,-0.00140987,-0.00111557,-0.00218551,0.12504040 ,0.08680024,0.17083996,-0.00222501,0.00044229,0.00008927,-0.00022011,0 .00004970,0.00005148,0.00094250,0.00005743,0.00028918,0.61286751,-0.00 017584,-0.00088041,0.00239282,0.00053081,0.00085604,0.00081579,0.00039 105,0.00074786,0.00061505,0.10118775,0.35610387,0.00271304,0.00032552, -0.00723532,-0.00005487,0.00058567,0.00017297,-0.00026058,-0.00038317, -0.00003865,-0.00316543,0.02539887,0.08285645,-0.00031792,-0.00029704, -0.00144544,-0.00008105,-0.00025447,-0.00016765,0.00003434,-0.00006972 ,-0.00004963,-0.50136064,-0.09561478,0.00430793,0.50528111,0.00039029, 0.00086354,-0.00041151,-0.00038077,-0.00024695,-0.00045979,0.00036948, 0.00028393,0.00029414,-0.04135723,-0.05366163,-0.00330782,0.09035338,0 .07163248,-0.00189608,0.00094685,-0.00256625,0.00007349,-0.00039348,0. 00009233,-0.00009228,-0.00014271,-0.00008338,0.00766346,-0.00330608,-0 .00241986,-0.00333394,0.00291502,0.00935692,-0.00001401,0.00002181,-0. 00010758,0.00001285,0.00011052,0.00008752,0.00001191,0.00017480,0.0001 2118,-0.00045034,0.00014627,0.00028964,-0.00003732,-0.00002281,0.00005 796,0.11297723,-0.00003074,0.00012329,0.00001852,0.00012137,-0.0000305 5,0.00000587,0.00065921,0.00052104,0.00070708,0.00029915,0.00057032,-0 .00035997,-0.00000706,0.00006513,0.00007495,0.00294252,0.48963285,-0.0 0004798,-0.00029878,0.00026935,0.00042629,0.00075294,0.00082359,0.0001 9776,-0.00037325,-0.00021963,0.00060238,0.00106388,0.00084931,0.000037 07,0.00005408,-0.00027828,-0.07563280,-0.00407616,0.58572514,-0.000011 53,0.00001437,-0.00019877,-0.00021293,-0.00013529,-0.00021097,0.000090 77,-0.00041583,-0.00062563,-0.00018898,0.00002118,0.00029361,0.0000388 8,0.00010631,0.00004714,0.03152343,0.01190875,0.00545708,0.11359513,-0 .00007582,-0.00019718,0.00022019,0.00038261,0.00044557,0.00053261,0.00 018644,0.00000066,0.00022171,0.00004940,0.00086402,0.00057553,-0.00005 452,0.00002919,-0.00001139,-0.00211110,-0.07494461,0.00620481,-0.01136 538,0.51506481,-0.00000997,0.00015481,-0.00006910,-0.00005489,-0.00018 640,-0.00021458,0.00076342,0.00044193,0.00040071,0.00080657,-0.0001497 3,-0.00080520,0.00016633,-0.00000060,0.00001361,0.00396242,-0.08932114 ,0.00182333,-0.06826282,0.07947467,0.52824562,-0.00005820,0.00006593,- 0.00019706,-0.00019162,-0.00042784,-0.00042541,0.00095426,0.00032128,0 .00058512,0.00242678,0.00104622,-0.00029807,0.00034332,0.00036979,-0.0 0029409,0.01884011,0.00309874,0.01431912,-0.06595282,-0.00642782,0.020 91498,0.17180420,0.00010293,-0.00007135,0.00007354,-0.00005151,0.00020 232,0.00014649,-0.00002368,-0.00050481,-0.00018273,-0.00030334,0.00038 542,0.00029540,0.00003189,-0.00005523,-0.00000239,0.01293209,-0.010542 05,-0.07884126,-0.01103191,-0.18921650,0.09913350,-0.01852235,0.630028 28,-0.00008711,-0.00044679,0.00023752,0.00044916,0.00081753,0.00085077 ,-0.00026269,-0.00001161,-0.00034050,-0.00273096,-0.00141922,0.0006534 3,-0.00054570,-0.00027931,0.00052419,0.01714949,0.01052360,-0.09200970 ,0.01449546,0.03781977,-0.14743710,-0.12935205,0.08367128,0.76006728,0 .01002457,0.01271221,0.00813735,0.00008459,0.00005047,0.00008164,-0.00 016403,-0.00002837,-0.00008528,0.00082859,0.00110068,0.00023844,-0.000 31817,0.00021082,0.00035519,-0.00001586,0.00016336,-0.00025176,0.00006 819,-0.00015958,0.00024694,0.00049291,-0.00022083,-0.00050124,0.113717 58,0.00520264,-0.05538456,0.00347395,-0.00032569,-0.00079054,-0.000551 53,0.00085751,0.00068197,0.00110246,0.00044190,0.00031916,-0.00090897, 0.00021480,-0.00006546,0.00019446,0.00002938,-0.00003688,0.00002191,0. 00010724,0.00001780,-0.00007689,-0.00010613,0.00005030,0.00007778,-0.0 2132758,0.43148146,0.01188887,-0.04194307,-0.02210143,0.00023000,0.000 34613,0.00055085,0.00015667,-0.00031084,-0.00102207,-0.00057189,0.0005 9554,-0.00150304,0.00023013,-0.00032055,0.00104309,0.00002228,-0.00003 644,-0.00005312,-0.00003785,0.00006832,-0.00017221,0.00076780,0.000211 68,0.00000606,-0.11362386,-0.03729202,0.59040149,-0.00000872,-0.000002 70,0.00010016,0.00003942,0.00006623,0.00006353,-0.00003357,-0.00003612 ,-0.00004468,-0.00002069,0.00002936,0.00001843,-0.00001073,-0.00001216 ,-0.00001107,-0.00000372,0.00000109,0.00002232,-0.00000731,0.00001524, -0.00000380,-0.00000705,0.00000368,0.00002122,-0.00001929,0.00013691,- 0.00012145,0.08404726,0.00003510,-0.00001314,-0.00014666,-0.00004732,- 0.00008547,-0.00008061,0.00006416,0.00006496,0.00007879,0.00003619,-0. 00002676,-0.00002485,0.00001027,0.00001304,0.00001678,0.00000713,0.000 00268,-0.00002974,0.00001379,-0.00001731,0.00000684,0.00001550,-0.0000 0601,-0.00002882,0.00000016,-0.00020990,0.00010373,-0.09180858,0.14937 915,0.00008775,0.00001601,-0.00039050,-0.00013497,-0.00023869,-0.00022 736,0.00015410,0.00015017,0.00018686,0.00009574,-0.00009784,-0.0000684 0,0.00002860,0.00004438,0.00004377,0.00002094,-0.00000040,-0.00008626, 0.00003754,-0.00005812,0.00001981,0.00004367,-0.00001833,-0.00008500,- 0.00004230,-0.00054425,0.00044450,-0.25212602,0.36185768,1.01089238,0. 00001424,0.00003155,0.00004245,-0.00001307,0.00003168,0.00013066,-0.00 002097,-0.00000882,-0.00003812,0.00021276,-0.00002121,-0.00019819,0.00 004071,0.00001153,-0.00004947,-0.07861538,-0.00423682,0.00411945,-0.08 215509,0.01678067,0.03426630,0.00887678,-0.00566201,0.02076332,0.00002 899,-0.00002361,-0.00003986,0.00000090,-0.00000172,-0.00000479,0.16920 805,-0.00001269,-0.00020183,0.00006818,0.00006505,0.00018947,0.0001752 1,-0.00015588,-0.00039079,-0.00039065,-0.00033289,0.00052665,0.0008003 8,-0.00001862,0.00013189,-0.00002186,-0.00454030,-0.28857246,0.0205710 2,0.02205204,-0.17596232,-0.14307167,-0.00366980,-0.01477738,-0.013520 60,-0.00024777,0.00005671,0.00009822,0.00000651,-0.00001234,-0.0000298 2,0.02031437,0.64361940,0.00000826,-0.00008849,-0.00000921,-0.00019608 ,0.00005372,-0.00005551,-0.00048137,-0.00039353,-0.00048023,-0.0000886 6,-0.00003516,0.00043078,0.00000352,0.00001013,-0.00006199,0.00429388, 0.01366395,-0.10043337,0.03494487,-0.11030878,-0.30574344,0.01889132,0 .03349566,-0.12630189,-0.00011655,0.00009249,-0.00014448,-0.00000416,0 .00000448,0.00001212,-0.11078892,-0.09346572,0.85934414,0.00001326,0.0 0004085,0.00008677,0.00007135,-0.00001262,0.00004853,-0.00002485,-0.00 011166,-0.00004311,-0.00112425,0.00063948,0.00156822,-0.00004214,0.000 02294,-0.00027002,-0.08288010,-0.00792764,0.05120651,0.01603099,0.0031 6496,0.00579489,-0.06369006,0.00641381,0.01250602,0.00010786,-0.000044 96,-0.00006545,0.00000321,-0.00000499,-0.00001394,0.00973326,-0.015897 38,0.00750717,0.15320613,0.00001606,0.00040421,-0.00033442,-0.00039562 ,-0.00063959,-0.00076813,0.00003850,0.00058048,0.00042215,0.00033665,- 0.00166587,-0.00054108,0.00021654,-0.00021132,0.00001074,-0.00560703,- 0.10379543,0.03455415,-0.00900606,-0.09806934,0.04247233,0.01294722,-0 .28127447,-0.08038986,0.00038543,-0.00007674,-0.00026543,-0.00002105,0 .00002738,0.00008534,-0.00577247,-0.04009957,0.03221774,0.03104888,0.8 0484076,-0.00001943,0.00030914,-0.00029944,-0.00030297,-0.00067099,-0. 00077223,0.00033839,0.00038852,0.00057865,0.00091761,-0.00022756,-0.00 140155,-0.00003078,0.00021138,0.00045064,0.04928166,0.04453055,-0.3917 0088,0.00543187,-0.01715046,-0.02789816,0.01704873,-0.07707229,-0.1328 8514,0.00025214,-0.00000379,-0.00010091,-0.00001853,0.00002546,0.00007 269,0.00781852,0.10780201,-0.03453692,-0.09654978,-0.15312855,0.726050 22,0.00015671,-0.00113156,0.00071100,0.00043194,0.00090940,0.00086491, -0.00331110,0.00104007,-0.00165717,-0.01919744,-0.01398812,0.00109208, -0.00032721,-0.00113003,0.00032731,0.00620829,-0.00168114,-0.00137162, -0.00933591,-0.00188878,0.00032408,-0.06106591,0.00416420,0.02993404,- 0.00108162,0.00037865,0.00167104,0.00002287,-0.00004058,-0.00011730,0. 00409233,0.00090118,0.00103543,-0.00684822,0.00486882,-0.00032893,0.43 298876,-0.00018750,-0.00042848,-0.00022915,-0.00015647,0.00041853,0.00 051426,-0.00111793,-0.00093275,-0.00254089,-0.04883304,-0.02489253,0.0 0402423,-0.00289775,-0.00802744,0.00061822,0.00111196,-0.00696254,-0.0 0530955,-0.00450087,0.01383612,0.02504908,0.00812561,-0.11812028,-0.03 473080,-0.00068213,-0.00000138,-0.00009883,0.00000266,-0.00000779,-0.0 0001595,-0.00163643,-0.00632638,0.00720574,0.00537198,0.00826991,-0.02 689867,0.00046291,0.66443267,0.00034387,0.00086609,-0.00015908,-0.0001 5775,-0.00053488,-0.00098918,-0.00148767,0.00114759,0.00095688,-0.0022 9279,-0.00093175,0.00093584,-0.00067685,-0.00106812,0.00014621,-0.0002 8738,-0.00243315,0.00934099,0.00318600,0.00077762,-0.03322371,0.033071 11,-0.02049397,-0.20702475,-0.00071165,0.00006601,-0.00308659,-0.00002 755,0.00003475,0.00010059,0.00083430,0.00671482,-0.00042586,0.00099905 ,-0.01251232,-0.01729545,0.05672266,-0.02953878,0.52114238,-0.00034930 ,-0.00028777,0.00119313,0.00036526,-0.00070411,-0.00185298,-0.00372104 ,0.00174657,0.00450200,-0.09406538,0.00771198,0.00160927,-0.00517651,- 0.04631153,-0.00414227,0.00022285,-0.00259329,0.00078896,-0.00111283,0 .00093284,-0.00380766,-0.01392620,0.00718689,0.02705237,0.00857804,-0. 00109535,0.00499243,0.00004866,-0.00006780,-0.00018163,-0.00007263,0.0 0207225,0.00067010,-0.00096041,-0.00317682,-0.00327565,-0.12830158,0.0 0480698,0.00342123,0.40738697,-0.00071429,-0.00250178,0.00428012,-0.00 153227,-0.00122825,-0.00309175,0.00073750,0.00473820,0.00089423,-0.036 03801,-0.19584511,-0.01870270,0.00295078,-0.01471461,-0.00003521,-0.00 115009,0.00052655,-0.00239091,-0.00001427,-0.00176721,0.00236904,0.009 88870,0.00040800,-0.00532258,-0.00187316,-0.00293623,0.00152763,-0.000 02025,0.00001846,0.00007369,0.00054295,-0.00170538,-0.00090941,0.00147 882,0.00259896,0.00035838,-0.01970744,-0.06660234,0.00344208,0.0128445 1,0.46471026,0.00112794,-0.00437469,0.00088706,-0.00118450,0.00080821, 0.00044625,0.00142633,-0.00193283,-0.00454099,-0.00579158,-0.01883345, -0.05995461,0.00125539,0.00081251,-0.00521344,-0.00017426,0.00350738,- 0.00439373,0.00175323,-0.00208287,0.00311552,0.03648922,-0.00194794,-0 .02341758,-0.00222213,0.00276012,0.01516575,0.00005855,-0.00007993,-0. 00022114,-0.00013801,-0.00386820,-0.00343290,0.00148124,0.00411324,0.0 0446587,-0.00346556,-0.00622198,-0.05320638,-0.02582324,0.04907895,0.4 4788743,-0.00002048,0.00128723,-0.00129894,0.00532634,-0.00006587,-0.0 0300732,-0.00733541,-0.03360378,-0.00969134,0.00307225,0.00038416,-0.0 0108007,0.00108106,-0.00110204,0.00287625,0.00009090,0.00103633,-0.001 42091,-0.00200522,-0.00009245,0.00169620,-0.00051099,0.00004694,-0.003 79057,-0.00004400,0.00027228,-0.00402589,-0.00007748,0.00010843,0.0002 9150,-0.00011148,-0.00135629,-0.00103943,0.00048327,0.00122467,0.00147 244,-0.02981994,0.01582779,-0.02259101,-0.07032232,0.01077303,-0.01763 229,0.30182897,0.00042740,-0.00300102,-0.00102917,-0.00019578,-0.00428 207,0.00738603,-0.00912571,-0.03246133,-0.01304253,0.01363657,-0.04083 861,0.02216714,0.00175678,0.00057334,0.00020582,-0.00004738,0.00032069 ,-0.00004399,-0.00007458,0.00038860,-0.00009990,0.00122528,-0.00073995 ,0.00111803,-0.00036438,0.00161666,0.00573085,-0.00000081,0.00000630,0 .00001130,-0.00007488,0.00011673,-0.00032181,-0.00023909,-0.00033700,0 .00054505,0.00594714,-0.00095408,0.00134069,0.00572030,-0.07673242,-0. 01171743,0.07064622,0.63892232,-0.00086058,0.00067379,-0.00129928,-0.0 0298286,0.00114401,0.00136230,-0.01163279,-0.03472803,-0.00028510,0.00 137424,0.00497410,-0.00113379,0.00099575,-0.00020189,0.00275752,-0.000 40136,0.00006842,-0.00094819,0.00090683,-0.00054811,0.00056936,0.00391 206,-0.00158198,-0.00180937,0.00234558,0.00100341,-0.00431781,-0.00007 889,0.00010946,0.00029411,0.00000880,-0.00043231,-0.00029818,0.0005484 6,0.00090953,0.00109962,-0.01052940,0.00581201,-0.00210598,-0.04001891 ,0.01227573,-0.06729699,0.20674195,0.05431234,0.41894633,-0.00002390,0 .00034044,0.00028614,-0.01087836,0.00546966,-0.02697566,0.00377863,0.0 0103843,-0.00585176,-0.00166546,-0.00198775,-0.00265161,-0.00061967,0. 00010853,0.00038240,-0.00009187,0.00017966,-0.00012912,-0.00050780,0.0 0001020,-0.00022719,-0.00077617,-0.00029960,-0.00014153,0.00009555,-0. 00015567,-0.00083084,0.00001029,-0.00001021,-0.00002953,0.00019386,0.0 0000065,-0.00040496,-0.00020306,0.00006650,0.00022374,-0.00052682,-0.0 0035277,0.00091261,-0.00150913,-0.00417777,-0.01725433,-0.12486896,-0. 04580768,-0.10105141,0.27788878,-0.00009124,0.00072127,0.00014452,-0.0 1423196,0.01282030,-0.02448713,-0.00065455,-0.00467067,0.00051677,-0.0 0028712,-0.00097926,0.00057461,0.00030035,0.00054190,0.00145941,0.0001 0269,-0.00007367,-0.00019700,0.00004531,-0.00052380,0.00021814,0.00031 860,0.00043544,0.00021308,-0.00014265,-0.00052681,-0.00089966,0.000004 34,-0.00000733,-0.00001800,-0.00007536,-0.00000297,0.00011014,-0.00025 713,0.00034538,0.00012256,0.00110555,-0.00096166,0.00116718,0.00804223 ,0.01337854,0.01113607,-0.07577466,-0.17511394,-0.10204053,0.02297156, 0.74903685,-0.00017237,-0.00033271,0.00037856,-0.02349623,0.00655297,- 0.03643052,-0.00402000,0.00446427,-0.00034833,-0.00354492,-0.00372468, -0.00400803,-0.00010938,0.00004414,0.00071031,0.00009440,-0.00006237,0 .00016017,0.00076413,-0.00003461,-0.00041780,-0.00018093,0.00026089,0. 00063572,-0.00001781,-0.00013948,0.00102905,0.00002930,-0.00003950,-0. 00011162,0.00027655,0.00010586,0.00056350,-0.00015417,-0.00000410,-0.0 0031867,0.00174206,-0.00114019,-0.00005079,-0.01061364,-0.00102211,-0. 02451847,-0.10773966,-0.06496526,-0.19768020,0.26393542,-0.01339387,0. 52779064,-0.00018312,-0.00038387,-0.00029609,-0.10899415,-0.06548918,- 0.10022251,0.00178973,0.00132708,0.00308736,0.00205767,-0.00008939,0.0 0160423,-0.00032563,0.00097327,-0.00128765,-0.00002356,-0.00044710,0.0 0006872,0.00091568,-0.00042664,0.00002712,0.00035424,0.00024686,-0.000 08135,0.00001764,0.00017265,0.00103651,-0.00001069,0.00000779,0.000029 48,-0.00018728,0.00037963,0.00071521,-0.00004757,0.00003520,-0.0000599 8,0.00079216,0.00131610,-0.00070327,-0.00321903,-0.00260215,0.00150951 ,-0.02074243,-0.00696131,-0.03070197,-0.10757331,0.06599313,-0.0953413 0,0.28987486,0.00069917,0.00006437,-0.00099657,-0.06331015,-0.13845841 ,-0.08634175,-0.00015883,0.00011130,-0.00458399,0.00045690,-0.00110825 ,0.00136851,0.00077720,-0.00005791,0.00005516,-0.00014839,0.00008112,- 0.00093733,0.00010635,-0.00036815,0.00005567,-0.00004402,-0.00028505,- 0.00072266,0.00010999,0.00085898,-0.00107405,-0.00007545,0.00009805,0. 00027319,-0.00000704,-0.00010672,-0.00039870,0.00009509,0.00066581,0.0 0082697,-0.00108118,-0.00188250,0.00183590,0.00522463,-0.00099114,-0.0 0589083,0.00871392,0.05515661,0.01669248,0.03224514,-0.18101178,0.0727 1554,0.01366125,0.67318541,0.00013760,0.00062677,-0.00068989,-0.100828 70,-0.08864080,-0.18352199,0.00128196,-0.00003521,0.00230500,0.0010430 6,-0.00035775,0.00220005,0.00004180,0.00079398,-0.00101156,-0.00000048 ,-0.00005267,-0.00057700,0.00016666,-0.00054468,0.00039108,0.00059479, 0.00000912,-0.00079275,0.00010968,0.00020306,-0.00167474,-0.00005232,0 .00006438,0.00018773,-0.00032038,-0.00007120,0.00025883,-0.00036486,0. 00077003,0.00062187,-0.00149283,0.00043954,-0.00079417,0.00010740,-0.0 0281439,0.00175080,-0.02801249,-0.02782587,-0.04229459,-0.09354978,0.1 2258645,-0.22079445,0.24786240,-0.04130972,0.52484962,-0.00015024,-0.0 0033173,-0.00006556,-0.00099573,-0.02965821,-0.00821260,0.00500855,0.0 0207649,-0.00125530,0.00027953,0.00032210,-0.00077193,-0.00031352,0.00 002066,0.00025965,0.00000034,-0.00019446,0.00009055,0.00023739,-0.0002 0134,0.00009352,0.00011279,0.00023338,-0.00015831,-0.00011441,0.000103 08,0.00049893,0.00000190,-0.00000159,-0.00000322,0.00017809,-0.0000165 1,0.00030235,-0.00007397,-0.00021369,-0.00029906,0.00039616,0.00117328 ,-0.00114097,-0.00407636,-0.00089236,0.00327897,0.00072316,-0.00772170 ,-0.00855064,0.01305363,0.00903053,0.00705578,-0.07096187,0.03339115,- 0.02212909,0.31499770,-0.00090978,0.00036316,0.00182560,-0.00921915,-0 .03010507,-0.01126371,-0.00051218,-0.00225020,0.00778439,0.00117103,0. 00081694,0.00296787,-0.00079282,0.00059474,-0.00182412,0.00002375,-0.0 0058386,0.00108201,0.00011485,0.00002715,-0.00019671,-0.00048224,0.000 63490,0.00125179,0.00001778,-0.00180757,0.00144511,0.00012949,-0.00018 142,-0.00047898,-0.00008814,0.00074214,0.00061468,-0.00019414,-0.00083 535,-0.00078807,0.00223094,0.00114544,-0.00072126,-0.00366425,-0.00248 262,-0.00249743,-0.01307472,-0.04186936,-0.01763678,0.03067823,-0.0296 4827,0.04851586,-0.01345200,-0.30921961,0.00759525,-0.00240007,0.61598 937,-0.00005905,-0.00023709,-0.00053717,-0.00876163,-0.03879138,-0.002 36847,-0.00344739,0.00285848,0.00103368,-0.00042382,0.00047682,-0.0019 5706,-0.00014700,-0.00013335,0.00064310,-0.00004192,0.00019053,-0.0000 5121,-0.00007899,0.00005891,0.00007511,0.00050083,-0.00043444,-0.00043 450,-0.00005209,0.00054147,-0.00055100,-0.00003357,0.00004708,0.000124 29,-0.00012911,-0.00005098,-0.00016845,0.00021434,0.00006084,0.0002020 8,-0.00045777,0.00014758,-0.00070633,-0.00037566,-0.00089266,0.0018207 6,-0.00461431,-0.01681904,-0.00592388,0.00645479,0.01892727,0.01366692 ,-0.01974069,0.06155402,-0.08746923,0.29603152,-0.02187242,0.52625935, 0.00004901,-0.00046158,-0.00081947,0.00490840,0.00290599,-0.00235558,- 0.02655824,0.00280017,-0.03500870,-0.00065484,-0.00020077,-0.00073538, 0.00048205,-0.00027436,0.00034944,-0.00004949,0.00039400,-0.00023932,- 0.00002465,0.00020544,-0.00000152,0.00056308,-0.00026016,-0.00051775,- 0.00002384,0.00075543,0.00054351,-0.00003853,0.00006078,0.00015592,-0. 00006027,-0.00031048,-0.00026551,0.00021888,0.00045261,0.00050016,-0.0 0133992,-0.00062113,0.00062018,0.00124417,0.00076306,-0.00056693,0.012 15921,0.03252210,0.00245706,-0.01480855,0.00300059,-0.02358319,0.00483 584,-0.04625736,0.00921983,-0.13053652,-0.06378067,-0.13332834,0.26026 023,0.00071379,-0.00056873,-0.00386493,0.00109856,-0.00237948,0.000663 39,-0.00527193,0.01708469,-0.01599968,0.00031390,-0.00102704,-0.004579 63,0.00068803,-0.00018959,0.00257695,-0.00000290,0.00135048,-0.0019445 8,-0.00071232,-0.00010276,0.00068908,0.00197649,-0.00157806,-0.0021469 6,-0.00014944,0.00342591,-0.00357584,-0.00024191,0.00034452,0.00089765 ,0.00016218,-0.00166561,-0.00102682,0.00027016,0.00161750,0.00161610,- 0.00438715,0.00039539,-0.00176770,0.00028581,-0.00323968,0.01592941,0. 00616976,-0.01651465,0.00673861,0.00380412,0.00178385,0.00362913,-0.01 711773,-0.02834014,-0.02330163,-0.07658471,-0.12948898,-0.10664589,0.0 2351666,0.28797750,0.00041872,-0.00031406,-0.00082553,-0.00267671,0.00 326243,0.00133338,-0.03149648,0.00115474,-0.04153242,-0.00052743,-0.00 007551,-0.00123308,0.00028088,-0.00030417,0.00051410,-0.00001355,-0.00 016324,-0.00016895,0.00080268,-0.00031250,-0.00000383,-0.00031967,0.00 075534,-0.00074375,0.00004316,0.00083125,0.00014047,-0.00004518,0.0000 6605,0.00016624,0.00010460,-0.00010472,0.00011769,0.00000662,-0.000096 23,-0.00018117,-0.00150820,-0.00042081,0.00048027,0.00004052,0.0022559 3,0.00155564,0.00693609,0.06267906,0.01085215,-0.02637998,0.00299918,- 0.04038521,0.00322514,-0.07028481,0.01774429,-0.12759712,-0.09145278,- 0.22102014,0.29962663,0.00215546,0.50836268,-0.00007172,0.00033753,0.0 0248109,0.00094628,-0.00016704,0.00132922,-0.10298083,-0.06097742,-0.0 7863092,-0.00112876,0.00269532,-0.00102623,-0.00044600,-0.00019930,-0. 00061906,0.00005626,-0.00095904,0.00014972,-0.00137201,0.00037820,-0.0 0066356,-0.00182868,0.00087364,0.00069171,0.00022221,-0.00181348,0.000 62651,0.00009427,-0.00015449,-0.00038546,0.00013376,0.00029252,0.00095 507,-0.00011904,-0.00062103,-0.00079379,0.00357164,0.00280607,0.001198 21,0.00399309,0.01408512,-0.00659529,-0.06693019,-0.03620372,-0.012432 15,0.00499964,-0.01719721,0.01089121,-0.00047528,0.01111668,-0.0088447 1,-0.01991899,-0.00434064,-0.01886794,-0.10344016,0.06497574,-0.109139 58,0.28607049,-0.00040520,0.00049892,0.00282441,-0.00011030,0.00170204 ,-0.00229246,-0.07075484,-0.12055573,-0.06520443,0.00033658,0.00018473 ,0.00388134,0.00006709,-0.00038334,-0.00156744,0.00000845,-0.00136848, 0.00148289,0.00071052,0.00011167,-0.00106356,-0.00190226,0.00081790,0. 00070107,0.00032963,-0.00244220,0.00139939,0.00014487,-0.00021992,-0.0 0055862,-0.00017430,0.00099065,0.00107726,0.00035323,-0.00150702,-0.00 176479,0.00181969,0.00278079,-0.00014279,-0.00366725,-0.01653428,0.003 65875,0.01546561,-0.30595575,0.05198357,-0.03869183,-0.03118849,-0.055 80918,0.00982719,-0.04606849,0.03260125,0.00512223,0.04165368,0.007132 26,0.05234236,-0.13432357,0.09865856,0.02452100,0.60725312,-0.00046422 ,0.00006930,0.00330818,-0.00095371,-0.00284264,-0.00021840,-0.07812161 ,-0.06236821,-0.12377704,-0.00242827,0.00364334,0.00027809,-0.00061224 ,-0.00038114,-0.00124424,-0.00006766,-0.00101842,0.00079594,0.00047504 ,-0.00027822,-0.00100039,-0.00115135,0.00022677,0.00185891,-0.00003213 ,-0.00255186,0.00238584,0.00013890,-0.00021439,-0.00054055,-0.00012688 ,0.00084472,0.00062181,-0.00011167,-0.00060792,-0.00091798,0.00458041, 0.00280936,0.00042690,-0.00350515,0.01980163,-0.00714079,-0.01951601,- 0.00476328,-0.08197296,0.01576903,-0.01813901,0.02554419,-0.00707726,0 .03143825,-0.01572701,-0.02222773,-0.01821764,-0.03827305,-0.10849561, 0.11548570,-0.22273281,0.23614149,-0.06532393,0.46989666,0.00086525,-0 .00246154,-0.00342776,-0.00066047,0.00074069,0.00019382,0.00104754,-0. 00103577,0.00016354,0.00358781,-0.00406981,-0.00267076,0.00109473,-0.0 0006322,-0.00174782,0.00004824,-0.00043717,0.00127624,-0.00029248,0.00 075133,-0.00064190,-0.00623558,0.00019887,0.00349629,-0.00773172,-0.00 407226,0.02037121,0.00000248,-0.00000646,-0.00002137,0.00002112,0.0007 5646,0.00071197,0.00001881,-0.00124984,-0.00097164,-0.01079065,0.00689 840,0.02856816,-0.07455526,0.02197480,0.04217607,0.00375425,-0.0119085 9,-0.00502817,-0.00237146,0.00331009,-0.00290354,0.00300352,-0.0027861 8,0.00003551,0.00143025,0.00151351,-0.00068255,0.00028869,0.00124263,- 0.00018726,-0.00218648,0.00224322,-0.00048477,0.17277104,-0.00517312,- 0.02724916,0.02230023,0.00041718,-0.00041215,-0.00049755,-0.00187568,- 0.00035746,0.00090759,0.00803988,-0.04382457,-0.03850389,0.00239482,0. 00107671,-0.00125658,-0.00003654,-0.00056578,0.00133138,-0.00003756,0. 00071108,-0.00111089,-0.00330047,0.00201060,0.00283740,-0.00173561,0.0 1668339,0.00670454,0.00005368,-0.00007481,-0.00020396,-0.00009674,0.00 090830,0.00077417,-0.00018044,-0.00181461,-0.00090428,0.00629311,0.003 65180,0.00213449,0.00427994,-0.10050578,-0.03974010,-0.00241312,0.0073 1044,0.00701005,0.00282628,-0.00152494,0.00140604,-0.00193097,0.002012 53,0.00145452,-0.00174856,-0.00130275,0.00105343,0.00019522,-0.0004075 3,-0.00081118,0.00221979,0.00024813,0.00325660,-0.00419539,0.66361574, -0.00274182,0.01901566,0.00573785,0.00025182,-0.00042644,0.00058348,0. 00209453,0.00247710,-0.00519376,0.00200427,-0.01003796,-0.00316595,-0. 00049495,0.00016519,0.00186923,-0.00014935,-0.00085875,0.00175287,-0.0 0016200,0.00105013,-0.00114254,0.00066708,0.00157080,0.00392008,0.0233 8849,0.01054306,-0.08970390,-0.00009426,0.00012602,0.00036421,-0.00015 543,0.00135855,0.00042065,-0.00015244,-0.00255028,-0.00197700,0.020435 21,-0.00025307,-0.02044408,0.04820073,-0.05221655,-0.18146767,-0.00760 414,0.01588600,-0.03967897,-0.00176815,-0.00284154,0.00185949,0.001053 49,-0.00140311,-0.00313622,0.00142696,-0.00001361,0.00037949,0.0018860 7,-0.00192380,0.00137772,-0.00007332,0.00044987,0.00294576,-0.14342400 ,-0.04734922,0.61581358,-0.03695900,0.00826360,0.00089143,0.00004621,- 0.00042253,0.00020789,0.00086708,-0.00043006,-0.00050492,-0.00163531,0 .00134887,-0.00210057,-0.00032075,-0.00026189,-0.00020774,-0.00002404, 0.00008816,-0.00001114,-0.00011132,0.00002246,-0.00006269,-0.00041314, -0.00006258,-0.00005994,-0.07389805,0.02447204,0.04766315,-0.00002957, 0.00004660,0.00015241,0.00003968,-0.00006453,0.00000445,0.00004717,0.0 0009473,0.00008301,0.00031136,0.00008483,0.00088651,0.00427192,-0.0087 2011,0.01475072,-0.00397011,0.00738522,-0.00270709,-0.00129957,-0.0018 6464,0.00092044,0.00123454,-0.00045955,-0.00182433,0.00091240,-0.00043 000,0.00036578,0.00058989,0.00054281,-0.00009747,-0.00023327,-0.000577 06,0.00028017,-0.05588039,-0.02743541,0.05200089,0.15296080,0.00238052 ,-0.08315482,0.01053274,-0.00030243,-0.00089077,-0.00050946,0.00126470 ,-0.00009820,0.00222350,-0.00147624,-0.00336695,0.00341678,-0.00015823 ,0.00094983,-0.00200110,0.00002916,-0.00009556,-0.00015816,0.00007932, -0.00023709,0.00013664,0.00122931,0.00003673,-0.00042871,0.03623721,-0 .12756432,-0.12707037,0.00004533,-0.00007489,-0.00015004,-0.00003885,- 0.00004497,-0.00014361,-0.00006190,0.00026887,-0.00002497,0.00073795,- 0.00033098,-0.00285837,0.00500796,0.01451999,0.00070959,-0.00051530,0. 00361613,-0.00210690,-0.00116793,-0.00080564,0.00000271,0.00055983,0.0 0039936,-0.00056941,0.00040942,-0.00154135,0.00052858,0.00144555,0.002 56217,0.00103821,-0.00267993,-0.00259516,-0.00246419,-0.02994279,-0.17 674965,0.11741269,0.00436757,0.41762380,0.00232332,-0.01742145,-0.0433 9329,0.00005941,0.00059684,-0.00004456,-0.00065218,-0.00050979,0.00142 468,0.00040830,0.00551792,0.00269594,-0.00045450,-0.00088364,-0.000944 02,-0.00003105,0.00051262,-0.00059317,0.00001881,-0.00026975,0.0007153 8,0.00016289,-0.00078101,-0.00083309,0.04553221,-0.08197932,-0.2314592 9,0.00013901,-0.00015051,-0.00052680,0.00010179,-0.00066800,-0.0001457 8,0.00025529,0.00096691,0.00085312,-0.00567161,-0.00084395,0.00262510, 0.00540311,0.00994300,-0.04131074,0.00498671,-0.00973333,0.00270920,0. 00089992,0.00216579,-0.00127867,-0.00127702,0.00003204,0.00152410,-0.0 0067439,0.00054885,-0.00014077,-0.00136418,-0.00008098,-0.00104874,0.0 0030331,0.00059141,-0.00074498,0.05689594,0.12368903,-0.24922854,-0.13 997433,-0.07613145,0.68317583,-0.04085887,0.00430360,0.04187022,0.0003 1929,0.00070661,0.00056318,-0.00047129,-0.00039446,-0.00075870,0.00163 380,0.00118266,-0.00162662,0.00027656,-0.00057873,0.00152080,-0.000002 88,0.00003422,0.00010512,-0.00008395,0.00015478,-0.00007716,-0.0001169 5,-0.00002039,0.00020097,0.01548142,0.00648380,-0.00318337,-0.00002478 ,0.00000045,0.00000175,-0.00000225,0.00004925,-0.00001554,-0.00000916, -0.00018132,-0.00004550,0.00034964,0.00031793,-0.00020251,-0.00026014, -0.00135363,0.00089979,-0.00090050,0.00025717,-0.00073217,0.00006083,0 .00007047,0.00038674,0.00011515,-0.00099829,-0.00045964,0.00012617,0.0 0165357,-0.00032183,-0.00046503,-0.00264029,-0.00065279,0.00109670,0.0 0162652,0.00169608,0.00040997,0.00227353,-0.00147552,0.00242247,-0.009 83512,0.00747191,0.10781793,0.00654336,-0.05503527,-0.02247999,-0.0005 2961,-0.00092194,-0.00092717,0.00063871,0.00064672,0.00144543,0.000692 64,0.00031044,0.00011049,0.00015346,0.00005238,-0.00008721,0.00005913, 0.00003714,-0.00033471,0.00018333,-0.00025842,0.00018097,0.00026540,-0 .00017356,-0.00041436,-0.00825532,-0.07255827,0.06697747,-0.00003571,0 .00005627,0.00012449,-0.00001322,-0.00017529,0.00001407,-0.00001461,0. 00046006,0.00031261,-0.00114748,-0.00023062,0.00049468,-0.00105351,0.0 0188946,-0.00524597,0.00246995,-0.00145464,0.00206538,0.00007998,0.000 26420,-0.00063605,-0.00022155,0.00125750,0.00106170,-0.00017059,-0.002 10144,0.00057329,0.00048174,0.00428143,0.00064560,-0.00194031,-0.00268 774,-0.00307059,-0.00047243,-0.01185631,0.00588148,0.00283291,-0.01181 261,0.00014081,-0.02279627,0.70135975,0.04205675,-0.01036733,-0.212003 49,-0.00127988,-0.00265561,-0.00221249,0.00215117,0.00180428,0.0029366 6,0.00085272,-0.00439553,0.00270356,0.00003287,0.00107489,-0.00191179, 0.00009054,-0.00016208,-0.00032204,0.00040400,-0.00049230,0.00025323,0 .00046314,-0.00015609,-0.00053041,0.00077836,0.00443436,0.00619930,0.0 0004649,-0.00006473,-0.00016676,-0.00004311,-0.00012435,0.00010923,-0. 00005146,0.00075814,0.00020940,-0.00147582,-0.00039752,0.00039475,-0.0 0238783,0.00465209,-0.00452802,0.00377657,0.00007737,0.00411034,-0.000 38239,-0.00050000,-0.00118715,-0.00001484,0.00301360,0.00157814,0.0000 1520,-0.00578437,0.00174630,0.00199374,0.01104139,0.00213858,-0.005160 54,-0.00715138,-0.00732166,0.00023675,-0.00554716,0.00465453,0.0041776 0,0.04568816,-0.02963915,-0.08790166,-0.10235464,0.50889767,0.00684176 ,0.00377907,0.01344054,-0.00017277,-0.00026229,-0.00031336,0.00009364, 0.00011625,0.00031034,-0.00037684,-0.00145462,0.00030431,0.00007277,0. 00012435,-0.00058422,0.00002334,-0.00007529,-0.00000460,0.00003700,-0. 00002462,-0.00006075,0.00002678,0.00007216,0.00002020,-0.06639426,-0.0 1266990,0.02330036,0.00023486,0.00007375,0.00018310,-0.00001785,0.0000 7292,0.00003412,-0.00003927,-0.00000458,-0.00001503,0.00024406,0.00000 656,0.00003232,-0.00176706,0.00154883,0.00031048,0.00099077,-0.0004609 3,0.00031083,0.00016445,0.00013318,-0.00010658,-0.00021095,0.00031960, 0.00040351,-0.00000408,-0.00060247,0.00032868,-0.00010958,0.00154799,- 0.00013271,-0.00036470,-0.00096748,-0.00066612,0.00476586,0.00091547,- 0.00008026,-0.00221762,0.00015785,0.02005500,-0.06444031,0.03583363,0. 01476461,0.18517858,0.01388665,-0.01294589,-0.05325396,0.00136129,0.00 256138,0.00239125,-0.00176567,-0.00186375,-0.00299771,-0.00059700,0.00 366576,-0.00160169,-0.00009616,-0.00098642,0.00135788,-0.00011419,-0.0 0001510,0.00067110,-0.00042750,0.00062915,-0.00043144,-0.00047243,0.00 036623,0.00092317,-0.01165777,-0.19654393,0.10751391,-0.00003005,0.000 10457,0.00022000,0.00001985,0.00037858,-0.00007485,0.00003269,-0.00108 296,-0.00059052,0.00255806,0.00054815,-0.00159523,0.00265659,-0.003628 31,0.00947229,-0.00551727,0.00308830,-0.00555901,-0.00003737,-0.000236 22,0.00160888,0.00043910,-0.00332827,-0.00245282,0.00033364,0.00582466 ,-0.00162271,-0.00145409,-0.01139793,-0.00185349,0.00477919,0.00690948 ,0.00747470,0.00541619,0.01079219,-0.02667119,-0.01208328,-0.01479762, 0.04779938,0.02668612,-0.28523618,-0.04236622,-0.04501970,0.62782518,0 .00870980,-0.00493993,-0.03118917,0.00013682,0.00030289,0.00018306,-0. 00023870,-0.00011440,0.00008334,0.00055850,0.00160632,-0.00116474,0.00 016693,-0.00018138,0.00035813,-0.00001648,0.00004536,0.00006900,-0.000 03721,0.00007475,0.00002961,-0.00010966,-0.00004668,0.00012903,0.02375 387,0.11041258,-0.21105958,0.00023896,-0.00024092,-0.00068306,0.000008 80,-0.00000560,-0.00000481,0.00001033,-0.00005098,0.00001350,-0.000258 33,0.00011851,0.00028734,-0.00061601,0.00024809,-0.00333794,0.00068857 ,-0.00141926,0.00046051,0.00023110,0.00033101,-0.00011655,-0.00032502, -0.00015091,0.00021500,-0.00014581,0.00043046,-0.00008086,-0.00044385, -0.00047142,-0.00036883,0.00035832,0.00042936,0.00014930,-0.00012685,- 0.00833869,0.00745968,0.02233794,0.00268654,-0.09523040,0.01778774,-0. 08112489,-0.10767039,-0.11769247,0.02174575,0.67688053,0.00542158,0.00 113203,-0.00007919,-0.00004844,-0.00010228,-0.00008914,0.00007529,0.00 007862,0.00015297,-0.00029984,-0.00001095,0.00023501,0.00001605,0.0000 2450,-0.00012476,0.00000048,-0.00002104,0.00002343,0.00000104,0.000007 07,-0.00001808,-0.00008036,0.00003914,0.00005851,-0.00311095,-0.002129 49,0.00874812,0.00037632,-0.00020379,-0.00051244,-0.00000250,0.0000210 5,0.00002355,-0.00001468,-0.00004354,-0.00002664,0.00008207,0.00007309 ,0.00016210,-0.00075880,0.00013482,-0.00024325,0.00015884,-0.00017370, -0.00004146,0.00002056,0.00001964,-0.00009905,-0.00005811,0.00017810,0 .00010582,-0.00004281,-0.00026886,0.00003488,0.00006296,0.00039416,0.0 0012202,-0.00016401,-0.00025333,-0.00027650,0.00100537,-0.00005503,0.0 0046941,0.00602820,-0.00094110,-0.00027901,0.00148628,0.00476979,0.005 81988,-0.07139779,0.01471026,0.03590767,0.18231512,0.00039408,-0.00457 662,0.00120508,0.00006588,0.00016623,0.00011839,-0.00018086,-0.0001290 1,-0.00020404,-0.00002236,0.00029564,-0.00052324,0.00004770,-0.0000169 3,0.00006020,-0.00000412,0.00000720,-0.00000208,-0.00001406,0.00000333 ,-0.00000077,-0.00000880,-0.00000678,-0.00000927,-0.00601460,0.0135864 5,0.02128681,-0.00022995,0.00094580,0.00068270,0.00000198,-0.00000372, -0.00001308,0.00000766,0.00000063,0.00000140,-0.00003420,0.00000607,0. 00001889,-0.00007035,-0.00046213,0.00008673,-0.00008230,-0.00023400,-0 .00018927,0.00006271,0.00010355,0.00004954,-0.00003032,-0.00015530,-0. 00003031,-0.00002776,0.00037068,-0.00012540,-0.00016985,-0.00070009,-0 .00016352,0.00037530,0.00048801,0.00047659,-0.00041259,0.00078139,0.00 145167,-0.00028886,-0.00142062,0.00538525,0.00876278,-0.01175292,-0.03 333259,0.01581859,-0.11835771,-0.04572660,-0.05464720,0.68605270,0.000 21812,-0.00083912,0.00525095,0.00015813,0.00036869,0.00028700,-0.00036 732,-0.00030533,-0.00050248,-0.00031420,-0.00033895,0.00033135,-0.0000 9853,0.00004070,-0.00022118,-0.00001920,0.00000754,0.00000588,-0.00003 768,-0.00000094,0.00001542,0.00008499,-0.00001409,-0.00004557,0.010220 88,0.00210245,-0.04870748,-0.00052662,0.00061281,0.00238316,0.00000682 ,-0.00001043,-0.00004779,0.00002726,0.00001323,-0.00003390,-0.00006379 ,-0.00008280,-0.00020142,0.00032412,0.00073515,0.00041882,-0.00028170, -0.00045212,-0.00064858,0.00007111,0.00019194,0.00014016,-0.00005168,- 0.00040156,-0.00018106,-0.00002587,0.00083734,-0.00027498,-0.00032547, -0.00163530,-0.00033562,0.00083032,0.00109174,0.00116925,0.00061120,-0 .00052263,-0.00241072,-0.00033513,0.00768852,0.00535066,0.00438544,-0. 01546367,-0.01024590,0.03537847,-0.04025042,-0.20636630,-0.10185004,-0 .03183320,0.64985940,-0.00018411,-0.00021211,0.00013333,0.00004446,0.0 0008355,0.00007510,-0.00004960,-0.00005036,-0.00007619,-0.00000986,0.0 0004322,-0.00001662,-0.00001394,-0.00002256,0.00000041,-0.00000364,0.0 0000126,0.00002513,-0.00000999,0.00001847,-0.00000762,-0.00001920,0.00 000461,0.00002540,0.00190231,0.00116930,0.00046047,-0.00151600,-0.0000 6993,0.00050978,0.00000090,0.00000856,-0.00000234,0.00000320,-0.000025 72,-0.00002015,0.00002907,0.00001500,-0.00000802,-0.00008910,-0.000078 55,0.00008372,-0.00010380,0.00000305,-0.00014984,0.00000866,0.00001247 ,0.00004019,-0.00000597,-0.00010015,-0.00006281,0.00000488,0.00017426, -0.00004976,-0.00005081,-0.00032856,-0.00005685,0.00012990,0.00020184, 0.00020195,-0.00005522,0.00016563,-0.00016573,0.00027302,0.00008096,0. 00113359,0.00032984,-0.00055554,0.00009831,0.00052751,-0.00486068,0.00 878561,-0.06717407,0.00121115,0.02010762,0.16197405,0.00017761,-0.0009 3510,-0.00047393,-0.00010147,-0.00016665,-0.00016744,0.00010411,0.0001 1600,0.00013144,0.00005918,-0.00018227,-0.00002486,0.00001519,0.000067 13,0.00001063,0.00001480,0.00000146,-0.00008196,0.00003248,-0.00006419 ,0.00003225,0.00007896,-0.00002596,-0.00009978,0.00163242,-0.00149038, -0.00595202,-0.00010821,0.00100277,-0.00082233,-0.00000256,-0.00003449 ,-0.00000679,-0.00000528,0.00010199,0.00006366,-0.00017591,-0.00004951 ,0.00004481,-0.00009420,0.00032354,-0.00027840,0.00029370,-0.00012882, 0.00020231,-0.00001841,0.00003180,-0.00008968,0.00000545,0.00019997,0. 00014924,-0.00001452,-0.00033130,0.00007479,0.00009683,0.00062535,0.00 011029,-0.00026948,-0.00039318,-0.00037441,0.00009168,-0.00070954,-0.0 0020410,0.00010486,0.00161002,-0.00027444,0.00058030,-0.00098074,-0.00 204332,-0.00169886,0.01690453,-0.00029809,-0.00939898,-0.21285913,0.12 754555,-0.07391437,0.72785983,-0.00005877,0.00150661,-0.00030820,-0.00 014109,-0.00028663,-0.00024717,0.00023134,0.00020472,0.00030929,0.0001 1569,-0.00007140,0.00003672,0.00003667,0.00003286,0.00002404,0.0000165 8,-0.00000717,-0.00004474,0.00003618,-0.00003774,0.00001379,0.00000172 ,-0.00000996,-0.00003259,-0.00012900,-0.00387522,0.00370384,0.00050755 ,-0.00100071,-0.00328967,-0.00000467,-0.00001322,0.00002284,-0.0000159 2,0.00005256,0.00004617,-0.00008295,0.00001589,0.00013871,-0.00028934, 0.00007116,-0.00051821,0.00034918,0.00006618,0.00043931,-0.00004284,-0 .00006716,-0.00013834,0.00001446,0.00032959,0.00019307,-0.00000027,-0. 00062299,0.00018284,0.00021052,0.00118887,0.00022918,-0.00054872,-0.00 075762,-0.00078254,-0.00010821,-0.00055808,0.00106430,0.00134446,-0.00 084441,-0.00487712,-0.00035818,0.00270595,0.00023615,0.00685114,0.0153 6082,-0.03856891,0.02618289,0.07837368,-0.22987261,-0.11737806,0.00926 320,0.67675497,0.00014696,0.00014531,-0.00003704,-0.00001724,-0.000040 24,-0.00003157,0.00003371,0.00002560,0.00004202,0.00001160,0.00000061, 0.00000852,-0.00000195,0.00000585,-0.00000103,0.00000259,0.00000189,-0 .00001222,0.00000664,-0.00000873,0.00000616,0.00001254,-0.00000683,-0. 00001495,0.00032249,0.00003618,0.00105280,0.00196493,-0.00097640,-0.00 113650,-0.00000027,-0.00000681,0.00000047,-0.00000020,0.00001582,0.000 01124,-0.00002795,-0.00001254,0.00000227,0.00010375,-0.00002155,-0.000 03780,0.00003279,0.00004063,0.00008809,-0.00000986,-0.00002000,-0.0000 1453,0.00000808,0.00004248,0.00001830,0.00000389,-0.00008762,0.0000287 6,0.00003079,0.00016989,0.00002757,-0.00007529,-0.00010786,-0.00010934 ,-0.00021826,-0.00004289,0.00017177,-0.00045394,-0.00027722,-0.0007031 7,-0.00019519,0.00021344,-0.00002514,0.00661696,-0.00014800,-0.0003865 1,0.00458247,-0.01317284,0.01327363,-0.07456530,0.03266317,0.06207002, 0.16077732,-0.00006501,-0.00010883,0.00028093,0.00003237,0.00007594,0. 00005839,-0.00006197,-0.00004213,-0.00008740,-0.00001321,0.00002851,-0 .00006374,-0.00000725,-0.00000610,0.00002127,-0.00000214,0.00000710,-0 .00000360,-0.00000621,0.00000289,0.00000052,0.00001293,-0.00000105,-0. 00001062,0.00021041,0.00070049,-0.00092835,-0.00239768,0.00262251,0.01 073765,0.00000133,-0.00000436,-0.00000943,0.00000408,-0.00000045,0.000 00162,-0.00000811,-0.00001717,-0.00003403,0.00007564,-0.00002439,0.000 14136,-0.00006719,-0.00005859,-0.00011486,0.00001547,0.00003482,0.0000 3325,-0.00000415,-0.00008380,-0.00003887,-0.00000466,0.00016661,-0.000 05475,-0.00006014,-0.00031370,-0.00006350,0.00014555,0.00019963,0.0002 0914,-0.00001028,0.00010870,-0.00022135,-0.00047630,0.00048052,0.00146 020,0.00021430,-0.00143403,-0.00037382,-0.00048419,-0.00195714,0.00719 986,-0.00443474,0.05258119,-0.00483306,0.01997804,-0.15005206,-0.04230 144,-0.05720451,0.68742603,0.00004329,-0.00072130,0.00007882,0.0000865 3,0.00016644,0.00015132,-0.00012301,-0.00012067,-0.00018206,-0.0000647 2,0.00008731,-0.00005440,-0.00001264,-0.00003053,0.00001037,-0.0000098 0,0.00000223,0.00003800,-0.00002343,0.00003086,-0.00001347,-0.00001089 ,0.00001076,0.00003808,0.00116581,-0.00017285,-0.00472250,-0.00034795, 0.00406015,0.00101061,0.00000227,0.00001419,-0.00001082,0.00000731,-0. 00004638,-0.00003516,0.00008045,0.00000964,-0.00009553,0.00020120,-0.0 0005691,0.00038646,-0.00025973,0.00005319,-0.00028095,0.00001142,0.000 01408,0.00008828,0.00000499,-0.00020246,-0.00013591,0.00000971,0.00036 499,-0.00010252,-0.00010935,-0.00070164,-0.00012723,0.00030978,0.00044 000,0.00045915,0.00015342,0.00024015,-0.00103309,-0.00077084,0.0009110 2,0.00212786,-0.00001939,-0.00039773,0.00050594,-0.00034798,0.00559232 ,0.00510345,0.00863633,0.03590332,-0.05459819,0.06908178,-0.10192659,- 0.32688682,-0.11981190,-0.04223571,0.71842983,0.00005481,-0.00009526,0 .00024624,0.00004376,0.00008102,0.00007508,-0.00006200,-0.00005983,-0. 00007890,-0.00004423,0.00003141,0.00002029,-0.00001030,-0.00001423,-0. 00001525,-0.00000653,-0.00000045,0.00002456,-0.00001331,0.00001711,-0. 00000702,-0.00001477,0.00000575,0.00002473,-0.00015567,0.00023453,-0.0 0058816,0.01471456,0.00330832,0.00956307,0.00000156,0.00000920,-0.0000 0337,0.00000438,-0.00002635,-0.00002187,0.00004180,0.00000722,-0.00003 170,0.00006777,-0.00002159,0.00009963,-0.00010950,-0.00000233,-0.00011 405,0.00000924,0.00000775,0.00003831,-0.00000566,-0.00009327,-0.000061 06,0.00000160,0.00017082,-0.00004705,-0.00005609,-0.00032796,-0.000059 65,0.00014836,0.00020999,0.00020873,0.00003618,0.00009177,-0.00020484, -0.00007446,0.00021447,0.00039279,-0.00004537,-0.00018061,-0.00005099, -0.00086369,0.00014216,0.00083151,-0.00668855,0.00044899,-0.00413338,0 .00373304,0.00907010,0.00908770,-0.06711336,0.03907648,0.01057153,0.16 686578,-0.00003064,0.00034828,0.00020215,-0.00011833,-0.00021840,-0.00 020174,0.00014977,0.00014648,0.00020735,0.00006032,-0.00018746,0.00007 754,0.00001548,0.00005556,-0.00002957,0.00001384,-0.00000239,-0.000064 29,0.00003400,-0.00005225,0.00002508,0.00004405,-0.00002101,-0.0000727 6,-0.00060634,-0.00009193,0.00253873,0.00331194,0.01667129,-0.01533296 ,-0.00000319,-0.00002581,0.00000723,-0.00000785,0.00008044,0.00005326, -0.00013945,-0.00002991,0.00009279,-0.00017928,0.00020299,-0.00039944, 0.00033425,-0.00007234,0.00033221,-0.00002142,-0.00000879,-0.00011112, 0.00000231,0.00026053,0.00017399,-0.00001087,-0.00046121,0.00012428,0. 00013921,0.00087697,0.00015868,-0.00037860,-0.00054727,-0.00055225,-0. 00013578,-0.00034508,0.00081683,0.00054541,-0.00016093,-0.00181847,0.0 0009958,-0.00020784,-0.00079031,0.00046287,-0.00119216,-0.00187128,0.0 0029723,-0.05015581,0.02212521,0.01785995,-0.00992004,-0.07459417,0.02 950042,-0.31840358,0.00397986,-0.06051426,0.66025779,0.00025875,0.0002 2546,-0.00118937,-0.00014498,-0.00026628,-0.00024571,0.00020021,0.0001 9872,0.00024858,0.00014263,-0.00002866,-0.00012767,0.00004184,0.000036 72,0.00008881,0.00002092,0.00000197,-0.00008078,0.00004054,-0.00005248 ,0.00001801,0.00003750,-0.00001387,-0.00007460,-0.00007708,-0.00121722 ,0.00096529,0.00958551,-0.01535806,-0.01956375,-0.00000507,-0.00002841 ,0.00001328,-0.00001604,0.00007766,0.00007216,-0.00011110,-0.00001236, 0.00010677,-0.00023022,-0.00002218,-0.00025039,0.00032272,0.00004629,0 .00034542,-0.00003640,-0.00003206,-0.00012209,0.00002709,0.00030673,0. 00019455,-0.00000549,-0.00055794,0.00014714,0.00018745,0.00105674,0.00 020525,-0.00047923,-0.00067851,-0.00067025,-0.00003607,-0.00022785,0.0 0050467,0.00020709,-0.00088744,-0.00069452,-0.00025860,0.00102003,0.00 060360,0.00064874,-0.00037290,-0.00354180,-0.00396853,0.02152398,-0.00 049209,0.00429467,-0.03364132,0.00555465,0.01598114,-0.04139438,-0.113 00810,-0.11079352,-0.00396659,0.66205726,-0.00055775,-0.00000099,-0.00 047118,-0.00000098,-0.00000501,-0.00000337,0.00001515,0.00001078,0.000 01148,0.00004264,0.00004195,-0.00004039,0.00000181,-0.00000986,0.00003 143,0.00000183,0.00000205,-0.00000141,0.00000207,0.00000209,-0.0000012 7,0.00000111,0.,0.00000122,-0.00037843,-0.00030217,-0.00021248,0.00175 083,0.00050683,-0.00096420,-0.00000050,-0.00000070,0.00000086,-0.00000 132,-0.00000154,0.00000342,0.00000675,-0.00000036,-0.00000485,0.000017 91,-0.00005513,0.00003532,-0.00000691,0.00005064,0.00001260,-0.0000023 5,-0.00001042,0.00000435,0.00000645,-0.00000027,-0.00000320,0.00000589 ,-0.00001082,0.00000809,0.00000891,0.00003281,0.00000129,-0.00002611,- 0.00003120,-0.00002619,-0.00006657,0.00004632,-0.00007384,0.00025005,- 0.00021140,0.00024140,-0.00000726,0.00047435,0.00067543,0.00667114,0.0 0080557,-0.00019120,0.00308611,0.01751644,0.00377379,-0.00799302,-0.00 235077,0.00896379,0.01160284,-0.00562884,-0.00874427,-0.06433430,0.000 13964,0.01920650,0.16344210,-0.00011494,-0.00004971,0.00000239,0.00005 291,0.00008922,0.00008827,-0.00004983,-0.00005552,-0.00006193,-0.00002 029,0.00013271,-0.00006271,0.00000337,-0.00002953,0.00001110,-0.000007 29,-0.00000091,0.00003821,-0.00001529,0.00002731,-0.00001214,-0.000026 05,0.00001041,0.00004313,-0.00049099,0.00099225,0.00126593,0.00192527, -0.00532690,-0.00527741,0.00000133,0.00001601,-0.00000147,0.00000349,- 0.00004318,-0.00002923,0.00006453,0.00001842,-0.00003712,0.00006995,-0 .00011732,0.00010502,-0.00013856,0.00005208,-0.00011792,0.00000596,-0. 00000711,0.00004518,-0.00000323,-0.00010587,-0.00007841,0.00000566,0.0 0018250,-0.00004408,-0.00005210,-0.00034308,-0.00006077,0.00013412,0.0 0020633,0.00019371,0.00000372,0.00013790,-0.00014410,0.00007964,0.0000 0144,-0.00026747,0.00035488,0.00011702,-0.00142921,0.00119358,-0.00677 919,0.00163008,0.00907548,-0.00780966,-0.03511450,-0.00283894,-0.00108 829,0.01029020,0.00225077,-0.04185061,0.01750740,-0.00947077,-0.211719 77,0.12813885,-0.07398815,0.73479553,-0.00041419,-0.00017724,0.0014772 7,-0.00001496,-0.00001472,-0.00002272,-0.00001573,-0.00000804,-0.00000 788,-0.00004251,-0.00022591,0.00017031,-0.00001990,0.00004208,-0.00009 526,-0.00000013,-0.00000015,-0.00002153,0.00000782,-0.00002457,0.00001 930,0.00004242,-0.00001773,-0.00004417,-0.00012890,0.00046258,-0.00047 024,-0.00175616,0.00142364,0.00904528,0.00000067,-0.00001401,-0.000009 19,0.00000557,0.00004343,0.00001163,-0.00010030,-0.00004155,-0.0000009 8,0.00001688,0.00031021,-0.00019034,0.00011985,-0.00016588,0.00005820, 0.00000957,0.00003911,-0.00002057,-0.00001837,0.00002795,0.00003911,-0 .00001102,-0.00002301,0.00000171,-0.00001497,0.00004723,-0.00000887,0. 00001061,-0.00000790,-0.00000661,-0.00009035,-0.00026192,0.00024557,0. 00021897,0.00118411,-0.00040318,0.00059116,-0.00219921,-0.00186206,-0. 00033051,0.00357410,0.00658397,0.00835115,-0.07526900,0.00773191,0.009 30336,0.00806608,-0.05449237,-0.01319041,0.05485164,0.04085222,0.02455 620,0.08267206,-0.22130679,-0.11613969,0.01486658,0.66858426,-0.000289 68,0.00028168,0.00062269,0.00002443,0.00004374,0.00003929,-0.00002966, -0.00003560,-0.00004240,-0.00003058,-0.00003851,0.00007981,-0.00001983 ,0.00000275,-0.00002768,-0.00000245,0.00000138,0.00000718,-0.00000194, 0.00000273,0.00000420,0.00001332,-0.00000270,-0.00000047,0.00045670,0. 00126458,0.00009612,-0.00155709,0.00021036,0.00038921,0.00000054,-0.00 000134,-0.00000557,0.00000367,-0.00000089,-0.00000891,-0.00001785,-0.0 0000971,-0.00003179,0.00012921,0.00006441,0.00002328,-0.00004987,-0.00 004669,-0.00004318,0.00001048,0.00001082,0.00001204,-0.00000684,-0.000 04636,-0.00002597,-0.00000094,0.00009298,-0.00002868,-0.00002645,-0.00 019053,-0.00003330,0.00008097,0.00012216,0.00011840,-0.00000988,-0.000 02647,-0.00006125,-0.00029923,0.00059905,-0.00026445,0.00183035,-0.000 91379,0.00082093,0.00180808,0.01016383,0.00560239,-0.07293302,0.027987 68,0.01730323,0.01023121,0.00174655,-0.01315221,-0.00887596,0.00915464 ,0.00661360,0.00538381,-0.01264918,0.01352979,-0.07600636,0.03305917,0 .06211549,0.16566623,0.00032021,-0.00009663,-0.00169306,-0.00000221,-0 .00002404,-0.00000635,0.00002430,-0.00000491,0.00000773,0.00003021,0.0 0016032,-0.00008173,0.00002240,-0.00004304,0.00007070,0.00000184,-0.00 000710,0.00002730,-0.00000560,0.00002520,-0.00002221,-0.00005714,0.000 01701,0.00005739,0.00004075,-0.00360025,0.00255517,0.00024065,0.000168 21,-0.00199018,-0.00000187,0.00001972,0.00001769,-0.00000860,-0.000048 63,-0.00001673,0.00012251,0.00006739,0.00002314,-0.00003108,-0.0003315 1,0.00019254,-0.00012573,0.00023283,-0.00000023,-0.00001907,-0.0000703 7,0.00000782,0.00003191,0.00000799,-0.00002147,0.00002052,-0.00004318, 0.00002525,0.00003816,0.00006739,0.00002710,-0.00003629,-0.00004223,-0 .00003762,0.00004769,0.00046873,-0.00002829,-0.00020391,-0.00217640,0. 00065750,-0.00091897,0.00496009,0.00360148,0.00688308,-0.01387441,-0.0 2265831,0.03884378,-0.31531427,-0.04565740,-0.00537432,-0.03981212,0.0 5140916,0.00887943,-0.03245940,-0.02723568,-0.00421585,0.05069782,-0.0 0433103,0.02060614,-0.15324177,-0.04441581,-0.05724862,0.68583057,0.00 045461,-0.00109357,-0.00250095,-0.00009286,-0.00017946,-0.00016118,0.0 0019011,0.00020144,0.00023856,0.00015250,0.00023894,-0.00035043,0.0000 6985,-0.00000547,0.00017235,0.00001523,0.00001139,-0.00005255,0.000028 99,-0.00002366,0.00000841,0.00002230,-0.00000419,-0.00004051,0.0006433 4,-0.00302317,-0.00024673,0.00040220,-0.00192207,-0.00227260,-0.000003 90,-0.00002099,0.00000762,-0.00001383,0.00003730,0.00005527,-0.0000665 9,-0.00000224,0.00006998,-0.00015845,-0.00026008,-0.00013462,0.0002073 7,0.00009135,0.00023939,-0.00002896,-0.00002946,-0.00008139,0.00001867 ,0.00020974,0.00011711,-0.00000656,-0.00040619,0.00010372,0.00015406,0 .00078450,0.00016863,-0.00041597,-0.00054848,-0.00056403,-0.00005969,- 0.00006744,0.00046431,0.00003723,-0.00197002,0.00004385,0.00105135,0.0 0266636,-0.00340258,0.00755782,-0.03865500,-0.01085225,0.01122959,0.00 501863,-0.12082558,-0.00919704,0.01812557,0.04060489,0.00677851,-0.028 66051,-0.02226819,0.00894496,0.03560164,-0.05504838,0.06890123,-0.1032 0294,-0.32640384,-0.12217693,-0.03526443,0.72754820,-0.00001916,0.0000 2938,-0.00017682,-0.00004789,-0.00008283,-0.00007899,0.00004939,0.0000 5085,0.00006439,0.00003545,-0.00003621,-0.00002532,0.00001370,0.000014 90,0.00001581,0.00000577,-0.00000127,-0.00002645,0.00001060,-0.0000180 5,0.00000463,0.00000801,-0.00000428,-0.00002435,0.00013743,-0.00018267 ,0.00034221,-0.10043212,0.08877982,0.24363842,-0.00000142,-0.00000781, 0.00000545,-0.00000479,0.00002526,0.00002253,-0.00002940,-0.00000078,0 .00003815,-0.00008625,0.00002132,-0.00008780,0.00010126,-0.00000067,0. 00010107,-0.00001140,-0.00000576,-0.00003835,0.00001063,0.00009446,0.0 0006538,-0.00000210,-0.00016565,0.00004367,0.00005294,0.00031207,0.000 05972,-0.00013081,-0.00019139,-0.00018753,0.00002109,-0.00007135,0.000 15476,0.00002511,-0.00012569,-0.00026272,0.00009085,0.00013893,-0.0000 1103,-0.00124321,-0.00019754,-0.00079431,-0.00143513,0.00040732,0.0008 0403,0.00777775,0.00182651,-0.00047981,-0.00212999,0.00751616,0.008591 79,-0.07161840,0.01932360,0.04984950,-0.00124901,-0.00128609,0.0096110 8,0.00802045,-0.00095108,0.00029837,0.16818376,-0.00008356,0.00007681, 0.00032125,0.00006090,0.00010856,0.00010272,-0.00007125,-0.00006878,-0 .00008544,-0.00004670,0.00003306,0.00003800,-0.00001361,-0.00001758,-0 .00002581,-0.00000948,-0.00000006,0.00003781,-0.00001671,0.00002469,-0 .00000793,-0.00001716,0.00000734,0.00003574,0.00000588,0.00039564,-0.0 0018491,0.08878683,-0.16519071,-0.34909056,0.00000222,0.00001304,-0.00 000613,0.00000667,-0.00003620,-0.00003214,0.00004712,0.00000467,-0.000 04582,0.00008245,-0.00001442,0.00008865,-0.00012622,-0.00001605,-0.000 13256,0.00001396,0.00001104,0.00004972,-0.00001440,-0.00012341,-0.0000 8333,0.00000069,0.00021921,-0.00005733,-0.00007225,-0.00041102,-0.0000 7676,0.00017684,0.00025619,0.00024692,0.00000799,0.00008401,-0.0001485 2,-0.00004699,0.00017807,0.00012745,0.00004036,-0.00025077,-0.00000882 ,-0.00031078,0.00010787,0.00062160,0.00034964,-0.00323720,-0.00061411, 0.00137086,-0.00692345,0.00174489,0.01023766,-0.01434263,-0.04009373,0 .01930299,-0.11021862,-0.06313288,-0.00402814,0.01740305,0.00977860,-0 .00046228,-0.00078476,0.00705496,-0.11425255,0.28149142,-0.00014667,-0 .00015459,0.00065052,0.00017255,0.00031050,0.00029193,-0.00021112,-0.0 0020510,-0.00026059,-0.00013004,0.00010135,0.00008688,-0.00003778,-0.0 0005190,-0.00006116,-0.00002590,-0.00000009,0.00010482,-0.00004760,0.0 0006977,-0.00002361,-0.00004987,0.00002112,0.00010104,0.00019425,0.000 76295,-0.00110826,0.24362119,-0.34904760,-0.99637224,0.00000608,0.0000 3646,-0.00001684,0.00001808,-0.00010251,-0.00008962,0.00014065,0.00001 822,-0.00013009,0.00023947,-0.00006383,0.00029744,-0.00037491,-0.00003 251,-0.00039120,0.00003951,0.00003077,0.00014371,-0.00003595,-0.000355 51,-0.00023721,0.00000380,0.00063354,-0.00016663,-0.00020858,-0.001191 28,-0.00022383,0.00052066,0.00074886,0.00073043,0.00004665,0.00026200, -0.00053407,-0.00026927,0.00040895,0.00092950,0.00008331,-0.00045256,0 .00003902,-0.00070111,0.00010918,0.00183449,0.00077047,-0.00076059,-0. 00463071,-0.00027471,-0.00044624,0.00929973,0.00708442,-0.02710460,-0. 01785311,0.04989493,-0.06327857,-0.26018338,0.01110084,-0.00311381,-0. 04991197,0.00008969,0.00917960,0.00262887,-0.30972783,0.43369359,1.313 16781,0.00000779,-0.00000124,0.00002969,-0.00003686,-0.00005768,-0.000 08994,-0.00004546,-0.00003670,-0.00005145,0.00002096,-0.00004634,-0.00 005152,-0.00000257,-0.00001744,-0.00000805,-0.00341667,0.00071646,-0.0 0116049,-0.00551020,-0.00222023,0.00146219,0.00620291,-0.00025842,0.00 132871,-0.00001997,-0.00001170,0.00000704,0.00000079,-0.00000208,-0.00 000617,-0.03761268,-0.01990074,0.04106215,0.00568562,0.00043186,0.0012 8336,0.00210898,-0.00016955,0.00065509,0.00020335,-0.00001128,-0.00055 903,-0.00001961,-0.00003512,0.00001137,-0.00000753,0.00001421,-0.00002 836,0.00005204,0.00001780,0.00009575,0.00001498,-0.00003531,-0.0000313 3,0.00003028,0.00009054,0.00002538,0.00003588,0.00001122,0.00003660,0. 00006545,0.00006795,0.00002113,0.00001699,-0.00002634,-0.00002253,0.00 001218,-0.00003159,-0.00007089,-0.00000448,0.00007254,0.00000504,0.000 00200,0.00000252,0.00000493,0.00000142,-0.00000568,-0.00000573,-0.0000 0139,0.00000098,0.00000367,0.00000220,-0.00000565,-0.00000612,-0.00000 046,0.00000248,-0.00000195,-0.00000028,0.00000127,-0.00000369,-0.00000 143,0.00000268,0.00000761,0.03162548,-0.00000091,-0.00000129,-0.000008 77,-0.00002507,-0.00003223,-0.00004430,-0.00000764,-0.00002127,-0.0000 1654,-0.00005608,0.00006976,0.00006282,0.00000129,0.00001790,0.0000139 1,-0.00444235,-0.01154824,0.02686405,0.00246323,0.01113799,-0.01497389 ,0.00102982,-0.00081355,-0.00562528,-0.00000065,0.00000713,-0.00000860 ,-0.00000073,0.00000075,0.00000252,-0.02001311,-0.11749830,0.12041529, 0.00000328,-0.00732073,-0.00016076,-0.00013736,0.00133469,-0.00039944, -0.00009273,-0.00010782,-0.00007111,0.00000299,0.00000880,0.00000779,- 0.00001033,-0.00001765,-0.00000700,0.00002261,0.00003840,0.00007017,-0 .00000160,0.00001476,0.00000307,-0.00002710,-0.00002554,0.00000791,0.0 0001961,0.00004020,0.00000461,0.00003495,0.00002551,-0.00000865,0.0000 0154,-0.00001467,0.00001744,0.00000021,0.00000666,0.00000227,-0.000000 22,-0.00001118,0.00000149,0.00000084,-0.00000075,-0.00000482,-0.000000 62,0.00000048,0.00000269,0.00000031,-0.00000062,-0.00000144,-0.0000006 8,0.00000144,0.00000249,0.00000017,-0.00000042,-0.00000071,-0.00000068 ,0.00000134,0.00000196,0.00000089,-0.00000113,-0.00000319,0.02134982,0 .12427551,-0.00000454,-0.00002272,0.00002193,0.00003422,0.00005632,0.0 0006930,0.00002507,-0.00004942,-0.00001938,0.00011244,0.00002451,-0.00 004410,-0.00000112,0.00000497,-0.00001087,-0.00110213,-0.00083902,0.00 369711,0.00207207,0.01483065,-0.01756861,0.00205251,-0.00356837,-0.003 66216,-0.00000829,-0.00000144,-0.00003285,0.00000127,-0.00000225,-0.00 000549,0.04064123,0.11704302,-0.28101231,0.00078764,-0.00124092,0.0008 7597,-0.00025144,0.00129168,0.00018681,-0.00010428,0.00001771,-0.00024 062,-0.00005953,0.00000404,-0.00004709,0.00000015,-0.00001517,-0.00001 060,0.00002827,-0.00005272,-0.00006784,0.00003327,0.00009685,0.0000035 2,-0.00004639,-0.00021392,-0.00003997,0.00003171,0.00013954,0.00006471 ,0.00010390,0.00006670,0.00007315,0.00000814,-0.00000336,0.00000149,0. 00000119,-0.00001354,0.00000407,-0.00000365,0.00001579,0.00000848,0.00 000153,-0.00000120,-0.00000069,0.00000130,-0.00000501,-0.00000127,-0.0 0000048,-0.00000117,0.00000152,0.00000157,-0.00000302,-0.00000554,-0.0 0000042,0.00000251,-0.00000035,0.00000075,0.00000163,-0.00000488,-0.00 000160,0.00000251,0.00000674,-0.04465967,-0.12759034,0.29774762,0.0000 0714,-0.00001338,0.00012382,0.00002317,-0.00000044,0.00003091,-0.00005 608,-0.00004359,-0.00004344,-0.00053016,-0.00058850,-0.00000699,-0.000 06528,-0.00012611,0.00005917,-0.00435463,-0.00356930,0.00036151,0.0059 6427,0.00091131,0.00115238,-0.00263845,0.00102998,-0.00243254,0.000004 09,-0.00003605,-0.00000748,0.00000192,-0.00000463,-0.00001316,0.006464 25,-0.00018749,0.00185010,-0.03015642,-0.02409767,0.01707894,-0.000634 70,-0.00022445,0.00014294,0.00033537,0.00116751,0.00007124,0.00001913, -0.00009458,0.00004847,0.00008044,0.00007407,0.00000929,-0.00007566,0. 00000094,-0.00008328,0.00000181,-0.00003678,0.00000271,-0.00001090,-0. 00000957,0.00000442,0.00007064,0.00000553,0.00006168,-0.00012974,-0.00 016590,0.00004145,0.00002731,0.00003456,-0.00000459,-0.00001021,-0.000 04746,-0.00004259,-0.00001177,0.00006779,-0.00000352,0.00000079,0.0000 0122,0.00001993,0.00000188,-0.00000908,-0.00001240,-0.00000204,0.00000 156,0.00000654,0.00000466,-0.00000870,-0.00001483,-0.00000194,0.000003 81,0.00000165,0.00000199,-0.00000265,-0.00001406,-0.00000336,0.0000060 6,0.00001663,0.00091869,-0.00019574,0.00008980,0.02481807,-0.00000411, 0.00002826,-0.00008939,-0.00002819,-0.00003435,-0.00005557,0.00003895, 0.00005764,0.00004781,-0.00072696,0.00035045,0.00067813,-0.00009366,0. 00026755,0.00013592,0.00034821,0.00554341,-0.00035683,0.00010615,-0.00 240381,-0.00188649,-0.00245407,-0.01643025,0.01655249,-0.00001549,0.00 000859,0.00001943,-0.00000230,0.00000283,0.00000852,0.00008509,-0.0002 8782,-0.00203826,-0.02302923,-0.28265429,0.12319303,-0.00021055,-0.000 15552,0.00095599,0.00014755,-0.00087750,-0.00019803,-0.00002752,0.0000 5281,-0.00003961,-0.00001873,-0.00001955,-0.00002500,0.00002249,0.0000 5030,0.00007760,-0.00002143,-0.00004125,-0.00001074,0.00003767,0.00010 123,0.00000011,-0.00009426,-0.00007765,-0.00007146,0.00007808,0.000132 79,-0.00000734,-0.00001860,-0.00001633,-0.00002691,0.00000888,0.000019 76,-0.00000227,0.00001255,-0.00002028,0.00000547,0.00000102,0.00000104 ,-0.00001072,-0.00000245,0.00000634,0.00000626,0.00000054,-0.00000043, -0.00000362,-0.00000257,0.00000465,0.00000938,0.00000089,-0.00000262,- 0.00000198,-0.00000243,0.00000157,0.00000892,0.00000293,-0.00000397,-0 .00001071,-0.00004482,0.00042735,0.00005671,0.02595470,0.29590002,0.00 001664,0.00000494,-0.00001906,-0.00002417,-0.00004986,-0.00004130,-0.0 0001276,0.00001916,0.00000580,0.00060299,-0.00011511,-0.00063077,0.000 03738,0.00011362,0.00002321,0.00112700,0.02601453,-0.00939082,0.001075 73,-0.00439014,-0.00084017,-0.00188030,-0.01682211,0.01109885,-0.00001 059,0.00001524,0.00003044,-0.00000187,0.00000210,0.00000610,0.00223722 ,0.00056208,-0.00650376,0.01562231,0.12870657,-0.12474087,-0.00013647, 0.00026473,0.00101907,-0.00007905,-0.00019331,0.00007499,0.00003136,0. 00005497,0.00005527,0.00000616,0.00004222,-0.00003461,-0.00000374,0.00 006834,0.00002568,-0.00000343,-0.00007098,0.00000227,0.00000617,0.0000 9936,0.00002323,-0.00002960,-0.00005733,-0.00006216,-0.00000441,0.0000 5980,-0.00003078,0.00000092,-0.00005178,-0.00000165,-0.00000208,0.0000 0454,-0.00005306,0.00000046,0.00001773,-0.00000126,0.00000451,0.000000 21,-0.00000916,-0.00000185,0.00000210,0.00000414,0.00000024,0.00000005 ,-0.00000224,-0.00000158,0.00000219,0.00000692,0.00000049,-0.00000143, -0.00000311,-0.00000236,0.00000300,0.00000735,0.00000223,-0.00000289,- 0.00000779,0.00008252,0.00171611,0.00031456,-0.01831812,-0.13637246,0. 12977934,0.00000015,0.00007704,-0.00018134,-0.00202928,-0.00036274,0.0 0289326,-0.00017236,-0.00131658,-0.00033449,-0.00097779,0.00062059,-0. 00034965,0.00092635,0.00003060,-0.00043034,0.00010576,0.00000967,0.000 10653,-0.00001482,0.00005711,-0.00004346,0.00026544,-0.00013631,0.0000 6634,-0.00008689,0.00000274,-0.00009300,-0.00000461,0.00000372,0.00001 008,-0.00011906,-0.00004400,0.00011760,-0.00013473,0.00003588,-0.00001 200,-0.00039463,0.00022855,-0.00081879,-0.00139357,-0.00063116,0.00227 690,0.00152497,-0.01408024,0.00248882,-0.03506688,-0.00498827,-0.01217 819,0.00393107,0.01198760,0.00026934,0.00168445,0.00168478,-0.00224670 ,0.00084984,-0.00020079,-0.00129604,0.00128307,-0.00004194,-0.00442583 ,0.00040792,-0.00005486,0.00007729,-0.00019901,-0.00003501,0.00017778, -0.00001147,0.00010274,0.00006879,0.00006790,-0.00015823,0.00006081,0. 00000782,0.00000814,-0.00000393,-0.00000473,0.00001371,0.00000831,-0.0 0000147,0.00000036,-0.00000731,-0.00000374,0.00001060,0.00001313,-0.00 000135,-0.00000442,0.00000350,-0.00000585,-0.00000726,0.00001303,0.000 00509,-0.00000429,-0.00001284,0.00000225,0.00001446,-0.00001209,-0.000 08427,0.00007298,-0.00002418,0.02969917,0.00003659,0.00001505,0.000040 92,-0.00036241,0.00145342,-0.00079927,-0.00021318,-0.00066313,-0.00001 717,0.00305243,0.00040694,0.00460782,-0.00015879,0.00096847,-0.0001155 7,0.00004203,-0.00002624,0.00013568,-0.00004646,0.00004285,-0.00001648 ,-0.00006421,-0.00000312,0.00010622,0.00002713,-0.00004836,0.00015812, 0.00000566,-0.00000680,-0.00001903,-0.00008136,-0.00005822,0.00006194, -0.00002432,0.00006748,-0.00016644,0.00010876,-0.00001203,-0.00025499, 0.00022156,-0.00258976,0.00045156,0.00074692,-0.01052814,0.00128724,-0 .00692597,-0.34641151,0.00214630,-0.00327302,-0.01170270,-0.00418506,0 .00120525,-0.00089506,0.00219273,0.00054725,0.00120402,0.00055158,-0.0 0131472,0.00035425,-0.00210307,-0.00025848,-0.00008027,0.00011630,0.00 007623,-0.00003103,-0.00008022,0.00005251,-0.00013878,-0.00029379,-0.0 0008081,0.00033613,-0.00000353,-0.00000001,0.00001101,0.00002055,0.000 00676,-0.00001762,-0.00002271,-0.00000257,0.00000539,0.00001606,0.0000 0713,-0.00002200,-0.00002051,0.00000045,0.00000896,-0.00000847,0.00000 432,0.00000630,-0.00001010,-0.00000707,0.00000819,0.00002439,-0.000000 76,-0.00000045,0.00000182,-0.00003797,-0.00000440,0.00000001,0.0067233 0,0.36878314,-0.00007432,0.00008459,-0.00023982,0.00292036,-0.00099242 ,0.00079550,-0.00075099,-0.00167950,-0.00025261,-0.00038384,0.00140178 ,-0.00135275,-0.00063115,0.00057572,-0.00360218,-0.00010056,-0.0000190 8,-0.00017629,-0.00000149,-0.00006593,0.00003354,-0.00007658,-0.000077 52,-0.00007306,0.00001655,0.00003463,-0.00004604,-0.00000422,0.0000065 2,0.00001764,0.00003217,0.00005760,-0.00008799,0.00008456,0.00003592,0 .00025077,0.00006529,0.00014906,0.00052716,0.00152938,-0.00161595,0.00 021014,0.00171777,-0.01980370,0.00406533,-0.01121563,-0.00075293,-0.04 801714,0.00127362,0.02337550,0.00410337,-0.00312978,0.00271049,-0.0021 3771,-0.00146571,-0.00026737,-0.00080286,-0.00392013,-0.00080046,-0.00 142862,0.00033999,0.00029842,-0.00038894,-0.00012694,-0.00012735,0.000 06659,0.00004510,0.00007585,-0.00000819,0.00003734,-0.00009320,0.00004 156,-0.00000532,0.00000485,-0.00003295,-0.00000476,0.00001048,0.000015 67,0.00000224,-0.00000080,-0.00000897,-0.00000612,0.00000983,0.0000207 9,0.00000309,-0.00000423,-0.00000538,-0.00000554,0.00000402,0.00002343 ,0.00000570,-0.00000826,-0.00002275,0.00000923,0.00000665,-0.00000823, -0.00003254,0.00003450,0.00003568,0.01377833,-0.00379767,0.04840265,0. 00011306,0.00031580,0.00003804,-0.00160843,0.00048966,0.00258412,0.000 25664,-0.00038862,-0.00076817,-0.00028888,-0.00003254,0.00005596,0.000 00665,-0.00005808,0.00007383,0.00002553,0.00006934,-0.00003577,-0.0000 7036,-0.00000025,-0.00000359,-0.00017350,-0.00002037,0.00000153,0.0000 7913,-0.00007212,-0.00080013,-0.00000348,0.00000327,0.00000902,0.00000 418,0.00000797,-0.00016378,-0.00004479,0.00004312,0.00003845,-0.000176 04,-0.00070003,0.00049280,0.00284402,0.00018245,-0.00177294,-0.0001862 7,-0.00263285,0.00313051,0.00192364,-0.00018119,-0.00172179,0.00444299 ,-0.00443677,-0.00368006,-0.11090839,0.07460091,-0.10933665,-0.0095449 4,0.00167208,-0.01060437,0.00124393,0.00331505,-0.00553546,-0.00134189 ,0.00135481,-0.00159775,-0.00098757,-0.00051240,0.00085836,-0.00011049 ,0.00024932,0.00013073,0.00014728,-0.00052866,0.00021378,0.00003877,0. 00002006,0.00000293,-0.00000702,0.00001495,0.00001548,-0.00000225,-0.0 0000194,-0.00001940,-0.00000412,0.00002010,0.00001065,-0.00000476,-0.0 0000794,0.00001405,-0.00000149,-0.00001734,0.00000321,0.00000427,-0.00 000334,-0.00001164,-0.00002436,-0.00000022,0.00000047,0.00001027,0.000 00236,0.00000653,0.00010835,-0.00002598,-0.00003634,0.11389946,0.00006 940,-0.00000995,-0.00007948,-0.00007240,0.00374526,-0.00017651,-0.0003 8735,0.00040933,-0.00084504,0.00016829,0.00002374,0.00025047,0.0000548 0,0.00004628,-0.00011455,-0.00000175,0.00002633,-0.00005100,-0.0000197 5,-0.00000307,0.00001994,0.00005573,-0.00003545,-0.00005497,0.00001150 ,0.00007191,-0.00003078,-0.00000516,0.00000651,0.00001877,-0.00000536, -0.00003651,0.00000082,-0.00000804,0.00003252,0.00004546,-0.00007852,0 .00006728,-0.00008259,-0.00022541,-0.00018520,0.00030928,-0.00074920,- 0.00083144,-0.00156954,-0.00021724,-0.00553437,0.00021847,0.01728910,- 0.01063256,0.02373439,0.06677110,-0.11451014,0.09144732,-0.00792434,0. 01104472,-0.01021105,-0.00238035,-0.00050869,-0.00324454,0.00006966,-0 .00001419,0.00002373,0.00005007,0.00006308,-0.00002832,-0.00007527,0.0 0007256,0.00020501,0.00000100,-0.00020645,-0.00002022,0.00001270,-0.00 001313,-0.00003309,-0.00000691,0.00001233,0.00002428,0.00000355,-0.000 00659,-0.00001369,-0.00000636,0.00001739,0.00002147,0.00000010,-0.0000 0618,0.00000030,-0.00000322,0.00000283,0.00001582,0.00000640,-0.000008 49,-0.00002459,0.00001114,0.00000489,-0.00000499,-0.00000689,0.0000072 6,0.00000172,0.00040962,-0.00050432,0.00120452,-0.07277366,0.11743124, -0.00009126,-0.00021589,0.00016582,0.00201165,-0.00038243,-0.00080141, -0.00041036,0.00064923,-0.00000804,0.00020305,0.00000747,0.00017103,-0 .00001864,0.00003931,-0.00012328,-0.00002166,-0.00008401,0.00015299,0. 00002178,0.00005473,-0.00001984,0.00004201,0.00003675,0.00015257,-0.00 005201,-0.00010275,0.00075373,0.00001579,-0.00002054,-0.00005387,-0.00 000056,0.00008614,0.00011133,0.00002711,-0.00013874,-0.00011166,0.0003 4428,0.00048743,-0.00035632,-0.00238536,-0.00001148,0.00052798,0.00041 598,0.00017176,-0.00180267,-0.00036215,0.00051433,0.00319141,-0.004067 67,0.00089637,0.00082130,-0.11253670,0.09590580,-0.18417307,-0.0088010 5,0.00615699,-0.01442647,-0.00395348,-0.00285150,0.00028431,0.00094372 ,-0.00097849,0.00135590,0.00075119,0.00028144,-0.00062521,0.00019802,- 0.00039571,-0.00062071,-0.00018008,0.00094693,-0.00012638,-0.00004654, 0.00001733,0.00007384,0.00002203,-0.00004429,-0.00006900,-0.00000634,0 .00001581,0.00004890,0.00001974,-0.00005899,-0.00006224,0.00000204,0.0 0002463,-0.00001319,0.00001116,0.00000986,-0.00004124,-0.00001988,0.00 002415,0.00007067,0.00000285,0.00000242,0.00001747,-0.00000287,-0.0000 0864,-0.00000857,-0.00014996,-0.00006451,0.00000898,0.12830107,-0.1009 8980,0.19556679,0.00371701,0.00055564,0.00200825,-0.00004615,0.0000660 0,-0.00009282,-0.00118978,-0.00069078,-0.00003010,0.00258375,0.0000429 2,0.00212344,-0.00025320,0.00050480,0.00051897,0.00000520,-0.00003374, -0.00009724,0.00005128,-0.00012087,0.00014132,0.00013063,-0.00025188,- 0.00022116,-0.00386318,0.00016865,-0.00111189,-0.00000194,-0.00000022, -0.00000139,0.00000442,-0.00007010,-0.00001875,-0.00000627,0.00011890, -0.00008668,0.00024006,-0.00009353,-0.00077623,0.00285236,0.00762444,- 0.00626748,0.00082662,-0.00288303,0.00191988,0.00035641,0.00045100,-0. 00046342,-0.00012343,0.00022520,0.00048756,-0.00053373,0.00020772,-0.0 0035090,0.00033609,-0.00091302,0.00045979,0.00081898,0.00143716,0.0003 0768,-0.03556797,0.02010488,0.00964106,0.00671978,-0.00745036,0.000615 57,0.00053069,-0.00066306,0.00044122,0.00022090,0.00018580,-0.00003690 ,0.00008232,0.00002525,-0.00005029,0.00006150,-0.00001666,0.00002571,0 .00000412,0.00000384,-0.00000984,0.00000663,-0.00000102,0.00001033,0.0 0000633,0.00001164,-0.00001655,-0.00006898,-0.00000634,0.00001598,-0.0 0000472,0.00000077,-0.00000432,-0.00000246,-0.00000207,-0.00000658,0.0 0002506,-0.00001602,0.00001016,-0.00003945,0.00003052,-0.00006425,0.00 018701,-0.00001149,-0.00016451,0.02295563,-0.00030321,0.00012764,0.000 85924,0.00003782,0.00025779,0.00013383,-0.00196512,-0.00466281,0.00241 683,0.00019587,0.00003536,-0.00174679,0.00029450,0.00004760,0.00024292 ,0.00000520,0.00004225,-0.00005766,-0.00001024,-0.00000677,0.00001069, 0.00016312,0.00003437,-0.00009071,0.00042376,0.00085689,-0.00239734,-0 .00000157,0.00000016,0.00000309,-0.00000435,-0.00002989,-0.00004107,-0 .00000179,0.00000803,0.00008679,-0.00033048,-0.00011097,-0.00010517,-0 .00047542,-0.00595036,0.00223591,-0.00040359,-0.00024449,-0.00031053,- 0.00011765,0.00007135,-0.00007869,0.00016787,-0.00046671,-0.00000125,- 0.00000200,0.00091310,-0.00019298,-0.00053057,-0.00157077,-0.00073176, 0.00198044,0.00224086,0.00248157,0.01798456,-0.34371582,-0.03128605,0. 00132290,-0.01258428,-0.00165222,0.00018394,-0.00063195,-0.00047763,-0 .00021075,0.00069484,0.00042974,0.00004075,-0.00006364,-0.00020780,-0. 00000643,-0.00007031,0.00008335,0.00000711,-0.00002792,-0.00002345,-0. 00000438,-0.00000709,0.00002585,0.00000835,0.00002530,-0.00005680,-0.0 0002099,0.00007154,0.00004955,0.00000432,-0.00000344,-0.00001317,-0.00 000017,0.00000136,-0.00000679,-0.00002105,0.00002480,0.00000745,0.0000 1988,0.00003198,0.00002839,-0.00002632,-0.00002849,0.00006190,-0.01854 939,0.36434036,0.00201884,0.00095877,-0.00274864,0.00019252,0.00013685 ,0.00018597,0.00196821,0.00318457,0.00124708,0.00173013,-0.00592294,-0 .00545336,0.00059837,0.00048492,0.00031192,0.00004030,0.00008227,-0.00 005124,0.00003431,0.00001210,-0.00000069,0.00009054,0.00024332,-0.0000 5334,-0.00145149,-0.00037069,0.00042534,0.00000341,-0.00000627,-0.0000 1461,-0.00002988,-0.00002950,-0.00006661,-0.00009179,-0.00010069,0.000 14633,-0.00034014,0.00007289,-0.00007475,0.00037677,-0.02355393,0.0028 4525,0.00055926,-0.00036672,0.00181563,-0.00012088,0.00016015,-0.00019 865,-0.00005773,0.00002458,-0.00000041,-0.00011411,-0.00015228,0.00003 560,0.00074333,0.00055617,0.00082063,-0.00341532,-0.00227300,-0.005142 77,0.00571933,-0.03069542,-0.05478612,0.00003359,0.02571099,0.00382752 ,0.00021088,0.00139925,-0.00045101,0.00029829,0.00018049,0.00017258,-0 .00003039,-0.00004092,0.00021619,0.00002412,0.00005446,-0.00004807,-0. 00000545,-0.00000613,0.00003523,0.00001212,-0.00001262,-0.00004018,-0. 00000238,-0.00003339,0.00003913,0.00000179,0.00000047,-0.00011787,-0.0 0000880,0.00000194,0.00002907,-0.00000191,0.00000114,-0.00000938,-0.00 003982,0.00004798,0.00002062,0.00010052,0.00005367,0.00016851,0.000042 87,0.00003721,-0.00000510,-0.00926517,0.03033615,0.05756295,-0.0019136 3,-0.00454529,0.00262597,0.00000914,0.00005414,0.00002851,-0.00002676, 0.00006182,-0.00004022,0.00007869,-0.00028824,0.00006643,-0.00001803,0 .00005052,-0.00004461,-0.00000253,0.00001671,-0.00001053,-0.00000481,0 .00000491,0.00000272,0.00000689,-0.00001696,-0.00002054,0.00510319,0.0 0145071,0.00096582,-0.00002609,-0.00000601,-0.00001798,0.00000197,-0.0 0000963,-0.00000490,0.00000086,0.00000424,0.00001866,0.00002179,-0.000 03317,-0.00004358,0.00026442,0.00001197,-0.00036889,-0.00003477,-0.000 12748,0.00025181,-0.00001365,0.00002481,0.00001350,0.00005473,-0.00009 979,-0.00001121,-0.00000354,0.00018060,-0.00004538,0.00011315,-0.00026 833,0.00011400,-0.00007819,0.00015496,-0.00001271,0.00119411,-0.000055 04,0.00076587,0.00237004,0.00096699,0.00168348,-0.02604873,-0.01720493 ,0.01833389,0.00081922,0.00216494,-0.00351155,-0.00171993,-0.00039846, -0.00048146,-0.00019082,0.00021287,0.00006089,-0.00031623,-0.00005161, -0.00000617,0.00002586,-0.00002882,-0.00000055,0.00012394,0.00000385,0 .00000081,-0.00008211,0.00001773,0.00003086,0.00008534,0.00000595,0.00 003366,0.00000103,0.00000046,-0.00000064,0.00000409,-0.00000014,0.0000 0300,0.00000250,0.00000021,0.00000202,-0.00001971,-0.00001197,0.000015 67,-0.00071269,0.00001817,-0.00026781,0.02004718,0.00084292,0.00682918 ,-0.00657991,-0.00003323,-0.00006253,-0.00005474,0.00004927,0.00005551 ,0.00004489,0.00006553,-0.00001076,-0.00021534,0.00002363,0.00004497,0 .00002828,0.00000360,-0.00000533,-0.00001489,0.00000921,-0.00001863,0. 00000605,0.00000898,-0.00000354,-0.00001756,0.00066030,-0.00593888,0.0 0104643,-0.00001681,0.00000980,0.00006698,-0.00000068,-0.00000341,0.00 000043,-0.00000261,0.00002709,0.00001171,-0.00003121,-0.00000851,0.000 02880,-0.00008336,-0.00008179,-0.00002429,0.00006600,0.00000936,0.0000 9982,-0.00001347,-0.00000882,-0.00002962,0.00001031,0.00006969,0.00004 045,-0.00000044,-0.00012292,0.00003242,0.00005259,0.00023109,0.0000568 6,-0.00011661,-0.00014931,-0.00015406,-0.00012715,0.00062410,0.0007993 5,0.00158174,-0.00203449,-0.00549005,-0.01640703,-0.25588348,0.1458817 9,-0.00391768,-0.00611631,0.01912373,-0.00028864,0.00030661,0.00046021 ,-0.00007412,-0.00032147,0.00054988,-0.00000982,0.00034044,-0.00019795 ,-0.00004085,0.00009352,0.00011469,0.00000422,0.00005298,0.00001949,0. 00003599,-0.00006414,-0.00011792,0.00001830,0.00003386,-0.00008757,-0. 00000147,0.00000004,-0.00000054,-0.00000220,0.00000297,0.00000014,0.00 000351,-0.00000390,0.00000367,0.00000033,0.00000485,-0.00001218,0.0000 4270,0.00023434,-0.00017832,0.01759092,0.26144896,0.00002598,0.0179433 9,-0.00822836,-0.00000710,0.00001517,-0.00000174,-0.00003620,0.0000198 3,-0.00014080,0.00020391,0.00028599,-0.00080185,0.00007752,0.00002596, 0.00020015,0.00000561,-0.00000047,-0.00002162,0.00000098,-0.00001460,0 .00000316,0.00000789,-0.00000693,-0.00001120,0.00141559,-0.00356125,0. 00086248,-0.00001160,0.00000415,0.00002051,-0.00000056,-0.00000454,-0. 00000706,-0.00000573,0.00002442,0.00002124,-0.00000867,0.00002872,0.00 001424,-0.00003680,-0.00055910,0.00021005,-0.00007010,-0.00000095,0.00 000672,-0.00001204,0.00001981,0.00000121,0.00003228,-0.00002303,0.0000 1146,-0.00000524,0.00008532,-0.00004033,-0.00000570,-0.00016569,-0.000 00556,0.00008219,0.00013436,0.00014668,-0.00003666,0.00178042,0.000907 42,0.00180824,-0.00189657,-0.00484123,0.01883538,0.14693910,-0.1515686 2,-0.00182711,-0.00630136,0.00958402,-0.00049689,0.00116746,-0.0001296 9,0.00027181,-0.00142107,-0.00085986,-0.00008952,0.00027049,-0.0000511 9,0.00001185,-0.00007005,0.00001739,0.00001994,0.00012576,-0.00003402, -0.00002456,0.00001509,0.00003705,0.00001559,0.00003910,0.00000179,0.0 0000001,0.00000002,-0.00000205,-0.00000495,0.00000751,0.00000268,0.000 00909,0.00000735,0.00001078,-0.00000686,-0.00000227,0.00000836,0.00002 006,0.00010861,-0.00052771,-0.02071145,-0.15416058,0.15771914,-0.00015 441,-0.00002754,-0.00000364,-0.00001371,-0.00002041,-0.00002038,0.0000 0749,0.00001030,0.00001326,0.00000588,-0.00002431,-0.00000812,0.000008 34,0.00000927,-0.00000340,0.00000013,-0.00000123,-0.00000576,0.0000009 2,-0.00000446,-0.00000018,-0.00000185,0.00000074,-0.00000476,-0.000092 20,-0.00002708,-0.00002955,-0.00020978,-0.00006545,0.00007602,0.000000 02,-0.00000033,0.00000151,-0.00000116,0.00000509,0.00000497,0.00000040 ,-0.00000056,0.00001262,-0.00003491,0.00002086,-0.00003665,0.00002816, -0.00001171,0.00002674,-0.00000389,0.00000254,-0.00000963,0.00000395,0 .00002243,0.00001747,-0.00000120,-0.00003549,0.00001001,0.00001213,0.0 0006956,0.00001485,-0.00002840,-0.00004122,-0.00004363,0.00005832,-0.0 0002503,0.00004940,0.00014337,0.00003004,-0.00000404,-0.00011439,-0.00 001085,0.00023807,-0.00308773,-0.00033013,-0.00077495,0.00261602,-0.00 276984,-0.00043904,-0.04227866,0.04306992,0.01002849,0.00185625,0.0074 1901,0.00040301,0.00704209,0.00093344,0.00280888,-0.00074063,-0.000218 70,0.00002505,0.00604796,0.00017671,0.00163784,0.00047944,0.00046338,0 .00004247,0.00000015,0.00000021,-0.00000030,0.00000063,0.00000088,0.00 000091,0.00000344,-0.00000265,0.00000084,0.00000155,0.00000127,-0.0000 0525,-0.00002731,-0.00000070,-0.00001091,0.00092360,0.00013061,0.00059 689,0.03226945,-0.00011824,0.00036544,0.00030549,-0.00000788,-0.000016 54,-0.00001421,0.00002010,0.00002205,0.00002729,0.,-0.00000462,0.00000 111,0.00000297,0.00000073,-0.00000304,0.00000059,0.00000169,-0.0000030 1,0.00000188,-0.00000002,-0.00000003,-0.00000121,0.00000035,-0.0000021 0,-0.00014601,0.00010785,0.00043852,0.00000445,-0.00000900,-0.00014605 ,-0.00000017,-0.00000185,0.00000184,-0.00000097,0.00000051,0.00000345, -0.00000185,-0.00000242,0.00000955,-0.00001875,-0.00000039,-0.00002126 ,0.00002225,0.00000467,0.00002714,-0.00000190,-0.00000389,-0.00000700, 0.00000005,0.00001895,0.00000938,-0.00000031,-0.00004221,0.00001207,0. 00001628,0.00008360,0.00001871,-0.00004455,-0.00005850,-0.00006142,-0. 00001274,0.00002627,0.00011748,0.00010195,0.00003280,-0.00034432,0.000 11786,0.00003085,-0.00091158,0.00002194,-0.00035708,-0.00177690,0.0034 1276,-0.01553921,-0.00609388,0.04314015,-0.32820473,-0.03533404,0.0008 5376,-0.00709531,0.00144055,0.00106339,0.00195286,-0.00164037,-0.00025 022,0.00056733,0.00044872,-0.00009244,-0.00041720,0.00433447,0.0000988 4,-0.00040850,0.00013225,-0.00000010,0.00000018,-0.00000036,-0.0000003 5,0.00000034,0.00000054,0.00000064,-0.00000138,0.00000142,0.00000058,0 .00000131,-0.00000456,0.00000369,0.00001114,-0.00002371,0.00016406,0.0 0031707,-0.00091845,-0.04788167,0.34888413,0.00002356,-0.00012287,-0.0 0015705,0.00005033,0.00009329,0.00008488,-0.00007080,-0.00006719,-0.00 008526,-0.00003008,0.00003246,0.00004916,-0.00001740,-0.00002080,-0.00 001065,-0.00000725,0.00000088,0.00002857,-0.00001503,0.00002156,-0.000 00839,-0.00001991,0.00000676,0.00003031,-0.00004267,-0.00016149,0.0002 3959,0.00003320,0.00020504,-0.00047790,0.00000183,0.00001010,-0.000002 87,0.00000473,-0.00003184,-0.00002419,0.00004981,0.00000828,-0.0000304 0,0.00006419,-0.00002389,0.00007431,-0.00011169,-0.00001964,-0.0001163 2,0.00001450,0.00001119,0.00004178,-0.00001069,-0.00010599,-0.00006452 ,0.00000041,0.00019235,-0.00005081,-0.00006615,-0.00036164,-0.00007070 ,0.00016647,0.00023365,0.00022975,0.00000982,0.00004689,-0.00011046,-0 .00000106,-0.00015274,0.00016840,0.00014181,0.00035234,-0.00112319,-0. 00083044,-0.00038181,0.00074443,-0.00409821,0.02305543,0.00846182,0.00 994724,-0.03418144,-0.06200764,0.00420250,-0.02983561,-0.00013922,0.00 276267,-0.00105129,-0.00475315,0.00001401,0.00028304,-0.00099079,0.001 84192,0.00277158,-0.00383163,0.00026269,-0.00166816,0.00024794,0.00000 247,-0.00000072,0.00000173,0.00000519,-0.00000296,-0.00000169,-0.00000 421,0.00000740,-0.00000641,-0.00000209,-0.00000759,0.00001981,-0.00000 994,0.00000238,0.00001926,0.00060141,-0.00115838,-0.00252603,-0.013330 98,0.04061326,0.06481684,0.00000639,0.00002313,0.00001457,0.00000295,0 .00000651,0.00000577,-0.00000958,-0.00000756,-0.00000808,-0.00000598,0 .00000268,0.00000706,-0.00000008,-0.00000174,-0.00000184,-0.00000157,- 0.00000040,0.00000293,-0.00000237,0.00000232,-0.00000155,-0.00000341,0 .00000169,0.00000344,-0.00029094,0.00004330,0.00010241,0.00045947,0.00 000832,0.00015323,0.00000030,0.00000167,0.00000029,0.00000060,-0.00000 437,-0.00000273,0.00000977,0.00000030,-0.00000388,0.00001137,-0.000000 98,0.00001152,-0.00000788,-0.00000370,-0.00000855,0.00000181,0.0000013 3,0.00000353,-0.00000135,-0.00000572,-0.00000291,-0.00000135,0.0000138 4,-0.00000397,-0.00000814,-0.00002816,-0.00000628,0.00001883,0.0000206 6,0.00002134,0.00001202,0.00001922,0.00000255,-0.00004784,-0.00005252, 0.00001081,0.00000468,-0.00000471,0.00001244,0.00038964,-0.00038303,0. 00009967,0.00712957,0.00167676,0.00270854,0.00240316,-0.00514460,0.005 10467,-0.03912639,-0.01314718,0.02319826,0.00291453,0.00327201,-0.0037 6003,0.00562100,0.00161911,0.00139408,-0.00073310,0.00014432,-0.000023 73,-0.00358498,-0.00047764,-0.00118975,0.00000058,-0.00000002,0.000000 21,0.00000129,-0.00000024,0.00000003,0.00000051,0.00000035,-0.00000069 ,0.00000149,-0.00000044,0.00000029,-0.00000300,0.00000030,-0.00000049, -0.00001136,0.00000400,-0.00000111,-0.00400408,-0.00061358,-0.00111752 ,0.02933784,0.00000467,-0.00001475,-0.00001183,0.00000609,0.00000998,0 .00001024,-0.00000457,-0.00000440,-0.00000555,-0.00000393,0.00000608,0 .00000032,-0.00000048,-0.00000162,-0.00000050,-0.00000112,-0.00000026, 0.00000452,-0.00000180,0.00000267,-0.00000096,-0.00000184,0.00000125,0 .00000461,0.00003129,-0.00003795,-0.00027583,0.00018210,-0.00001158,-0 .00056330,0.00000024,0.00000173,-0.00000083,0.00000063,-0.00000410,-0. 00000384,0.00000640,0.00000074,-0.00000622,0.00001078,-0.00000134,0.00 001318,-0.00001372,0.00000334,-0.00001353,0.00000054,-0.00000007,0.000 00515,-0.00000133,-0.00001157,-0.00000964,0.00000021,0.00001904,-0.000 00494,-0.00000550,-0.00003569,-0.00000563,0.00001332,0.00002024,0.0000 1951,0.00001203,0.00000088,-0.00004796,-0.00001224,0.00003285,0.000006 63,-0.00001048,0.00004721,0.00005576,0.00003749,0.00052439,-0.00027442 ,0.00147978,-0.00001844,-0.00259229,0.00130304,0.01030443,-0.01037980, -0.01298206,-0.17571117,0.14006977,-0.00316856,-0.01397993,0.02424506, 0.00190969,-0.00508876,-0.00280742,0.00011681,-0.00022310,-0.00082796, -0.00092973,0.00073767,0.00171594,0.00000033,-0.00000017,0.00000029,0. 00000065,-0.00000029,-0.00000029,-0.00000032,0.00000092,-0.00000079,-0 .00000066,-0.00000078,0.00000248,-0.00000061,-0.00000006,0.00000058,0. 00000202,-0.00001526,-0.00001566,-0.00062986,0.00085375,0.00008638,0.0 1293391,0.18338741,0.00002254,-0.00008267,-0.00007350,-0.00002919,-0.0 0005037,-0.00004799,0.00003032,0.00003010,0.00003565,0.00001760,-0.000 03024,-0.00002040,0.00000855,0.00001388,0.00000915,0.00000406,-0.00000 104,-0.00001867,0.00000798,-0.00001453,0.00000555,0.00001332,-0.000004 50,-0.00001997,0.00009468,-0.00029131,-0.00060221,0.00006096,0.0002631 4,0.00004399,-0.00000089,-0.00000622,0.00000074,-0.00000249,0.00002120 ,0.00001516,-0.00003077,-0.00000523,0.00001609,-0.00002997,0.00004056, -0.00004471,0.00006469,-0.00000415,0.00005913,-0.00000739,-0.00000101, -0.00002389,0.00000634,0.00005802,0.00003958,-0.00000151,-0.00009811,0 .00002458,0.00003082,0.00018249,0.00003362,-0.00007673,-0.00011294,-0. 00010769,0.00001919,-0.00008701,0.00000538,0.00001032,0.00017467,-0.00 011117,0.00002777,-0.00002214,-0.00008919,-0.00010639,0.00164192,-0.00 001064,0.00276994,-0.00350637,-0.00326129,0.00148832,0.02021597,-0.015 59026,0.02306983,0.14112233,-0.22405526,-0.00010785,-0.00653085,0.0066 5749,0.00123555,-0.00141814,0.00100624,-0.00003010,-0.00090547,-0.0000 6078,-0.00094321,-0.00040782,0.00073687,-0.00000133,0.00000037,-0.0000 0108,-0.00000264,0.00000188,0.00000107,0.00000313,-0.00000431,0.000003 37,0.00000229,0.00000398,-0.00001127,-0.00000365,-0.00000351,0.0000011 5,-0.00000095,-0.00000154,-0.00000717,-0.00109114,-0.00009255,0.000902 37,-0.02636789,-0.14985135,0.23425356,0.00004865,0.00003890,0.00004100 ,0.00000352,0.00000935,0.00000797,-0.00001769,-0.00001609,-0.00001943, -0.00001227,-0.00000651,0.00000788,-0.00000121,-0.00000148,-0.00000732 ,-0.00000156,-0.00000173,0.00000322,-0.00000368,0.00000139,-0.00000215 ,-0.00000576,0.00000128,0.00000379,0.00006773,0.00000255,0.00003181,0. 00047761,0.00010214,0.00008448,0.00000041,0.00000276,0.00000050,0.0000 0086,-0.00000357,-0.00000322,0.00001222,0.00000312,-0.00000219,0.00000 816,0.00000110,0.00001432,-0.00001560,0.,-0.00001329,-0.00000014,0.000 00061,0.00000599,0.00000170,-0.00001250,-0.00000637,0.00000064,0.00002 445,-0.00000512,-0.00001235,-0.00004472,-0.00001139,0.00003243,0.00003 636,0.00003903,0.00000268,0.00001350,-0.00001794,-0.00001692,-0.000005 72,0.00001791,-0.00027769,-0.00000186,0.00007384,0.00007358,0.00035119 ,-0.00016464,0.00729955,0.00095998,0.00287936,-0.00061737,-0.00021402, 0.00009307,0.00579924,0.00017314,0.00163327,0.00304218,-0.00325113,-0. 00004215,-0.04390782,0.04358255,0.01065628,0.00246569,0.00708108,0.000 40073,-0.00354916,-0.00067555,-0.00099484,0.00000074,0.,0.00000039,0.0 0000143,-0.00000029,-0.00000006,0.00000051,0.00000027,-0.00000106,-0.0 0000004,-0.00000092,0.00000185,0.00000739,0.00000171,0.00000569,0.0000 1673,0.00000087,-0.00000108,-0.00117344,-0.00011497,-0.00027169,0.0005 8386,-0.00013179,0.00008375,0.03377076,0.00001377,-0.00005884,-0.00002 714,-0.00002229,-0.00003951,-0.00003719,0.00002899,0.00002998,0.000035 92,0.00001542,-0.00001453,-0.00001759,0.00000674,0.00000755,0.00000721 ,0.00000298,0.00000095,-0.00001366,0.00000633,-0.00000872,0.00000370,0 .00000901,-0.00000306,-0.00001419,0.00002737,-0.00003799,-0.00006944,- 0.00007889,0.00021306,0.00048650,-0.00000071,-0.00000548,0.00000120,-0 .00000201,0.00001356,0.00001172,-0.00002187,-0.00000506,0.00001373,-0. 00002978,0.00001579,-0.00003804,0.00005294,-0.00000056,0.00005066,-0.0 0000556,-0.00000218,-0.00001830,0.00000367,0.00004560,0.00002961,-0.00 000141,-0.00008267,0.00002122,0.00002696,0.00015731,0.00003018,-0.0000 7026,-0.00010053,-0.00009847,0.00000085,-0.00004385,0.00004281,0.00001 165,0.00002782,-0.00003931,0.00002760,-0.00004594,-0.00023737,-0.00005 483,-0.00030333,0.00044719,0.00105695,0.00159749,-0.00142600,-0.000178 88,0.00074129,0.00008358,-0.00011082,-0.00032943,0.00412754,0.00326940 ,-0.01390521,-0.00629484,0.04329651,-0.33163865,-0.04136923,0.00069295 ,-0.00538056,0.00153164,-0.00023513,0.00015961,-0.00127507,-0.00000094 ,0.00000032,-0.00000096,-0.00000204,0.00000127,0.00000090,0.00000251,- 0.00000348,0.00000290,0.00000189,0.00000312,-0.00000963,0.00000045,-0. 00000158,-0.00000374,0.00000111,0.00000304,0.00001040,-0.00011804,-0.0 0011023,-0.00006740,0.00023728,-0.00083743,-0.00032963,-0.04726591,0.3 4916755,0.00002045,-0.00012242,-0.00004006,-0.00001861,-0.00003593,-0. 00003184,0.00003723,0.00004098,0.00004932,0.00001585,-0.00000192,-0.00 002714,0.00000863,0.00000588,0.00000843,0.00000195,0.00000203,-0.00000 997,0.00000565,-0.00000591,0.00000350,0.00000836,-0.00000217,-0.000010 69,0.00000052,0.00004530,0.00002299,0.00017927,-0.00035752,-0.00013026 ,-0.00000050,-0.00000503,0.00000019,-0.00000150,0.00001035,0.00000917, -0.00002018,-0.00000677,0.00000991,-0.00002915,0.00000924,-0.00004210, 0.00005451,0.00000098,0.00005234,-0.00000542,-0.00000262,-0.00001627,- 0.00000008,0.00004256,0.00002280,-0.00000233,-0.00008465,0.00002180,0. 00002941,0.00016584,0.00003474,-0.00008403,-0.00011458,-0.00011635,0.0 0000016,-0.00004961,0.00004327,0.00001955,0.00003515,-0.00006814,0.000 08284,-0.00010228,-0.00057378,0.00003954,-0.00141060,0.00063703,0.0028 4373,-0.00085007,-0.00488281,0.00005688,0.00023784,-0.00102321,0.00179 148,0.00276013,-0.00378223,-0.00366072,0.02444935,0.00643171,0.0108351 5,-0.04272975,-0.06409590,0.00396423,-0.02875457,0.00061555,-0.0012439 0,0.00084490,0.00157170,-0.00000069,0.00000012,-0.00000084,-0.00000170 ,0.00000108,0.00000067,0.00000299,-0.00000327,0.00000284,0.00000212,0. 00000285,-0.00000980,0.00000313,-0.00000312,-0.00000992,0.00000357,-0. 00000773,0.00001638,-0.00027171,-0.00010175,0.00008976,-0.00011928,0.0 0140116,0.00036930,-0.01338432,0.04451044,0.06391255,0.00024129,-0.000 15644,0.00006070,-0.00002215,-0.00003683,-0.00003342,0.00000413,0.0000 1125,0.00001185,-0.00000220,-0.00003479,-0.00000961,0.00001299,0.00000 671,-0.00000087,0.00000121,-0.00000424,-0.00000921,0.00000042,-0.00000 796,-0.00000095,-0.00000722,0.,-0.00000594,-0.00017723,0.00048561,0.00 019973,-0.00020809,0.00006948,-0.00000453,-0.00000021,0.00000008,0.000 00371,-0.00000185,0.00000794,0.00000558,0.00000770,0.00001081,0.000021 83,-0.00006044,0.00001421,-0.00000880,0.00003545,-0.00000052,0.0000309 4,-0.00000967,-0.00000413,-0.00001499,0.00000502,0.00004199,0.00002389 ,-0.00000319,-0.00007406,0.00001699,0.00001667,0.00013382,0.00002845,- 0.00003305,-0.00006634,-0.00006047,0.00006250,0.00000807,-0.00002177,- 0.00029747,-0.00008163,0.00014469,0.00003229,-0.00014160,-0.00009280,- 0.00323559,-0.00039375,-0.00075610,0.00404876,0.00278717,-0.00376397,0 .00550521,0.00163342,0.00142639,-0.00078851,0.00011261,-0.00010086,0.0 0708047,0.00150373,0.00256256,0.00262526,-0.00477326,0.00523708,-0.041 12896,-0.01433321,0.02301003,0.00046493,-0.00023942,0.00032993,0.00000 037,0.00000034,-0.00000049,0.00000025,0.00000116,0.00000113,0.00000461 ,-0.00000375,0.00000062,0.00000310,0.00000295,-0.00000997,0.00002580,- 0.00000072,0.00002599,-0.00005301,-0.00004014,-0.00002403,0.00045757,0 .00025864,-0.00014052,-0.00106824,-0.00015132,-0.00023824,-0.00410571, -0.00059398,-0.00116387,0.03056679,-0.00006483,0.00076607,0.00014990,0 .00004483,0.00008714,0.00007644,-0.00007740,-0.00007451,-0.00008852,-0 .00002200,0.00004309,0.00002614,-0.00001334,-0.00001466,-0.00001249,-0 .00000663,0.00000016,0.00002349,-0.00001280,0.00001528,-0.00000439,-0. 00001371,0.00000313,0.00002149,-0.00031313,0.00033325,0.00096587,0.000 02903,-0.00027374,-0.00009868,0.00000188,0.00000797,-0.00000406,0.0000 0547,-0.00002214,-0.00001973,0.00002180,0.00000286,-0.00002236,0.00004 980,-0.00001383,-0.00001020,-0.00007950,-0.00005952,-0.00009508,0.0000 1638,0.00002004,0.00003327,-0.00001435,-0.00009498,-0.00004948,-0.0000 0333,0.00018444,-0.00004933,-0.00007225,-0.00034665,-0.00007488,0.0001 7232,0.00023602,0.00022793,-0.00004979,-0.00002937,0.00013806,0.000198 65,0.00027301,-0.00106990,-0.00004478,-0.00000926,0.00016786,-0.000808 79,0.00000605,0.00179436,-0.00317887,-0.01448018,0.02489443,0.00184732 ,-0.00513979,-0.00257926,0.00014514,-0.00044738,-0.00086040,0.00147316 ,0.00029257,-0.00286299,0.00143140,0.01046552,-0.01074782,-0.01386650, -0.17474822,0.14032424,0.00008279,0.00070383,-0.00049314,0.00000192,-0 .00000061,0.00000177,0.00000465,-0.00000288,-0.00000193,-0.00000228,0. 00000544,-0.00000599,0.00000296,-0.00000678,0.00001526,0.00000874,0.00 001662,-0.00001498,-0.00002349,0.00011324,0.00006429,-0.00011971,-0.00 101069,0.00138598,-0.00015698,0.00004393,0.00009419,-0.00064125,0.0007 7520,0.00018810,0.01404645,0.18237661,0.00004187,0.00025513,-0.0000837 0,0.00004304,0.00007809,0.00007122,-0.00005271,-0.00004456,-0.00005020 ,-0.00001922,0.00005309,0.00003425,-0.00001323,-0.00001777,-0.00000545 ,-0.00000649,0.00000084,0.00002304,-0.00001254,0.00001581,-0.00000529, -0.00001581,0.00000512,0.00002240,0.00049980,-0.00227887,-0.00116858,0 .00002226,-0.00029986,-0.00014124,0.00000190,0.00000805,-0.00000354,0. 00000483,-0.00002344,-0.00001873,0.00002793,0.00000103,-0.00002132,0.0 0004247,-0.00001726,-0.00000817,-0.00006882,-0.00004429,-0.00008352,0. 00001445,0.00001536,0.00003116,-0.00001623,-0.00008333,-0.00005013,-0. 00000388,0.00015308,-0.00004109,-0.00005585,-0.00028407,-0.00005589,0. 00012224,0.00017724,0.00016258,-0.00003871,-0.00004093,0.00011035,0.00 005636,0.00000574,-0.00052237,-0.00006634,0.00046036,0.00015593,-0.000 59812,0.00002027,-0.00065263,-0.00035871,-0.00333141,0.00721074,0.0012 9622,-0.00148791,0.00080594,-0.00009627,-0.00079551,0.00007716,0.00259 534,-0.00283712,-0.00278624,0.00180119,0.01858377,-0.01545715,0.022675 85,0.14247454,-0.22387079,0.00014315,0.00105540,-0.00075725,0.00000206 ,-0.00000057,0.00000159,0.00000447,-0.00000249,-0.00000143,-0.00000202 ,0.00000531,-0.00000477,0.00000234,-0.00000580,0.00001345,0.00002388,0 .00001174,-0.00004463,-0.00001898,0.00008838,0.00001055,0.00008420,-0. 00044083,0.00033366,-0.00023794,0.00005900,-0.00006165,-0.00114003,-0. 00006023,0.00094756,-0.02668531,-0.15143454,0.23587742,-0.00007092,0.0 0014471,-0.00018855,0.00015831,0.00014760,0.00017061,0.00118119,0.0022 7505,0.00168453,-0.00798567,-0.00247322,0.00061598,-0.00025301,-0.0019 6248,0.00046899,-0.00011533,0.00050911,0.00077462,-0.00013448,0.000270 08,-0.00049808,0.00144460,0.01124273,0.00368545,-0.00002838,-0.0000780 5,-0.00024221,0.00000177,-0.00000437,-0.00001248,0.00002902,0.00022904 ,-0.00019277,0.00054888,-0.00124532,0.00160502,-0.06702142,-0.07209375 ,-0.01461115,-0.00551007,-0.02715994,-0.00425206,0.00154747,0.00018778 ,0.00089326,0.00007456,-0.00009267,-0.00025319,-0.00003329,-0.00007431 ,0.00002134,-0.00011765,0.00002452,0.00006278,0.00062247,0.00022340,0. 00052888,-0.00294815,-0.00172425,-0.00309615,0.00085307,-0.00052294,-0 .00135982,-0.00009719,-0.00010188,0.00049947,0.00009255,-0.00000487,-0 .00021669,-0.00003878,0.00010297,0.00013881,0.00000879,0.00000917,-0.0 0002525,0.00000392,-0.00001651,-0.00000056,-0.00000320,-0.00000079,0.0 0000386,0.00000399,-0.00001377,-0.00000948,0.00000053,0.00000916,-0.00 001301,-0.00000364,0.00001106,0.00000431,-0.00000226,0.00000506,0.0000 1431,-0.00009502,-0.00002636,0.00002282,-0.00003644,-0.00006264,-0.000 12909,0.00006357,0.00004095,0.00014949,0.00000069,0.00002511,0.0000349 4,-0.00033118,0.00018435,0.00055340,0.00000702,-0.00000293,0.00000606, 0.00000016,0.00000013,0.00000500,0.00000090,0.00000074,-0.00000310,0.0 0000138,-0.00000221,-0.00000117,0.00000051,0.00000436,0.00000638,0.073 66349,0.00000848,0.00003899,-0.00006548,-0.00004010,0.00001379,-0.0000 0459,0.00206846,-0.00378756,-0.00041106,-0.00060771,0.00067180,-0.0001 2558,0.00015819,0.00023029,0.00001039,0.00009492,-0.00001100,0.0002190 0,-0.00015267,0.00108282,0.00184876,0.00013950,-0.00738257,-0.00312102 ,0.00004273,0.00002001,-0.00012290,0.00000030,0.00000110,0.00000362,0. 00022695,0.00005988,0.00021413,-0.00052231,0.00107839,-0.00022996,-0.0 7304276,-0.30520320,-0.04892967,0.00026862,-0.00209650,0.00074398,-0.0 0012163,0.00010015,-0.00017789,-0.00003205,-0.00006147,-0.00004331,0.0 0008427,-0.00008716,0.00005317,0.00007408,0.00020843,-0.00009736,-0.00 034920,-0.00044696,-0.00011602,0.00072455,0.00114034,0.00101841,0.0002 1641,0.00045815,-0.00027662,0.00002139,-0.00008722,0.00029077,-0.00001 293,0.00004087,0.00007397,-0.00000766,-0.00012057,0.00005378,0.0000022 1,-0.00000531,-0.00002312,-0.00000081,0.00000030,0.00001368,0.00000231 ,-0.00000446,-0.00000607,-0.00000242,0.00000601,0.00000636,0.00000096, 0.00000052,-0.00000023,0.00000093,0.00000447,0.00000637,0.00000043,-0. 00000160,-0.00000530,-0.00007595,0.00003739,0.00001869,0.00000221,0.00 002406,0.00011088,0.00001860,0.00001049,-0.00000830,-0.00001264,-0.000 00967,0.00000853,-0.00010289,0.00011038,0.00000545,-0.00000527,0.00000 184,0.00000181,-0.00000088,-0.00000007,-0.00000221,-0.00000088,-0.0000 0026,0.00000072,-0.00000105,0.00000066,0.00000045,-0.00000300,-0.00000 005,-0.00000160,0.07656373,0.32561562,-0.00002233,0.00000416,0.0001571 0,0.00004724,0.00001449,0.00005129,0.00031874,0.00014381,0.00015465,0. 00257819,0.00079195,0.00039621,0.00034709,0.00039158,0.00039571,0.0011 8653,-0.00100085,-0.00283049,-0.00004242,-0.00092811,0.00355900,-0.006 14244,-0.04029657,-0.01470415,0.00001150,-0.00006735,-0.00011450,0.000 00082,-0.00000399,-0.00000883,-0.00018204,-0.00098053,-0.00015256,-0.0 0068975,0.00483612,-0.00280239,-0.01079111,-0.03732855,-0.05409645,-0. 00242987,0.00413499,0.00009026,0.00009048,-0.00030189,0.00032415,-0.00 000038,-0.00000270,0.00001162,-0.00003427,0.00000638,-0.00003247,-0.00 002379,-0.00013100,0.00004904,0.00011561,0.00028623,0.00000382,-0.0007 2200,-0.00028152,-0.00061528,0.00029880,0.00077766,-0.00037987,0.00010 460,-0.00007088,0.00017813,0.00001838,-0.00001870,-0.00001543,-0.00002 385,0.00001331,-0.00003131,-0.00000904,0.00001470,0.00003979,0.0000044 1,-0.00000319,-0.00001749,-0.00000217,0.00000380,0.00000650,0.00000469 ,-0.00000606,-0.00001548,-0.00000357,-0.00000029,0.00000721,0.00000235 ,-0.00000713,-0.00002255,-0.00000203,0.00000431,0.00001290,0.00004113, 0.00010422,0.00005612,0.00006314,-0.00020536,-0.00005347,0.00001477,-0 .00000303,-0.00003821,-0.00000055,0.00000417,-0.00000129,0.00023670,-0 .00012961,-0.00007982,0.00000044,-0.00000255,-0.00000435,0.00000032,-0 .00000142,0.00000458,0.00000068,0.00000012,-0.00000173,0.00000230,-0.0 0000202,-0.00000278,0.00000483,0.00000487,0.00000400,0.00893764,0.0533 6247,0.06592025,-0.00030107,-0.00020767,0.00010417,-0.00005445,-0.0001 1364,-0.00031657,0.00040804,0.00002583,0.00067174,0.00381329,0.0016611 3,-0.00011104,0.00060523,0.00019680,0.00011916,-0.00005075,-0.00003128 ,0.00027191,0.00056609,0.00087943,0.00262149,0.00483719,-0.00767716,0. 00897456,0.00018785,-0.00001247,-0.00042059,-0.00000297,0.00000427,0.0 0001357,-0.00028920,-0.00039106,0.00064875,0.00024607,-0.00072143,-0.0 0054718,-0.11187823,0.08567329,-0.08571244,-0.02162033,0.01994478,-0.0 1465055,-0.00559114,-0.00052713,-0.00052635,0.00011800,0.00083108,0.00 058198,-0.00024251,0.00066751,-0.00029259,-0.00041560,-0.00005014,-0.0 0039463,0.00008364,-0.00098694,-0.00002941,-0.00006721,-0.00072504,-0. 00026033,0.00126574,-0.00060195,-0.00292565,-0.00009160,0.00012224,0.0 0084699,-0.00006276,0.00022864,0.00065361,-0.00001777,-0.00066390,-0.0 0000288,-0.00002414,-0.00001921,-0.00000032,-0.00000464,0.00002076,0.0 0002579,0.00000626,-0.00001082,-0.00002035,-0.00000521,0.00003051,0.00 000735,-0.00000282,-0.00000961,0.00002632,0.00000697,-0.00001860,-0.00 001203,0.00000375,-0.00000463,-0.00001643,-0.00021170,0.00009521,0.000 21171,0.00001341,-0.00004636,-0.00021036,-0.00019877,-0.00005210,0.000 02428,0.00016678,-0.00004152,-0.00009991,0.00001946,-0.00005802,-0.000 13015,0.00000113,0.00000493,-0.00002292,0.00000032,0.00000098,-0.00000 742,-0.00000095,-0.00000084,0.00000349,-0.00000124,0.00000224,0.000001 96,-0.00000052,-0.00000337,-0.00000501,0.00451724,-0.00562543,0.006690 19,0.12426911,0.00003619,0.00005009,0.00011991,0.00007140,0.00000051,0 .00006250,0.00111653,-0.00020364,0.00063061,-0.00045107,0.00090797,-0. 00045939,-0.00001338,0.00016722,-0.00009368,0.00002796,0.00032665,0.00 044420,-0.00009349,-0.00026868,0.00030454,-0.00443661,0.00662109,-0.00 779503,0.00000052,-0.00008223,-0.00014026,0.00000045,-0.00000435,-0.00 001072,-0.00017083,0.00025500,-0.00076680,-0.00040459,0.00004901,-0.00 063707,0.08660695,-0.15472486,0.10330609,-0.00552377,0.00093868,-0.000 88033,-0.00049471,0.00084863,-0.00018350,0.00015598,-0.00017908,-0.000 18116,-0.00011644,0.00010801,-0.00007007,-0.00006963,-0.00012313,0.000 05317,0.00008728,0.00020212,0.00023415,-0.00086413,-0.00062562,-0.0009 9000,0.00011446,-0.00028569,-0.00052428,0.00021269,0.00001006,0.000094 98,0.00002408,-0.00007240,-0.00011238,-0.00001627,0.00009096,-0.000024 50,-0.00000384,0.00000751,0.00002528,0.00000254,-0.00000842,-0.0000163 2,-0.00000255,0.00000254,0.00000697,0.00000543,-0.00000976,-0.00001730 ,-0.00000235,0.00000228,0.00000142,-0.00000059,-0.00000308,-0.00001946 ,-0.00000188,0.00000496,0.00001457,0.00020156,-0.00003621,-0.00004048, 0.00026602,0.00001590,0.00023435,-0.00007064,0.00003225,0.00000413,0.0 0006690,-0.00000231,-0.00004290,0.00005640,-0.00002072,0.00003889,0.00 000997,-0.00000104,-0.00000198,0.00000155,-0.00000006,0.00000540,0.000 00144,0.00000047,-0.00000243,0.00000273,-0.00000236,-0.00000248,0.0000 0465,0.00000379,0.00000505,0.01545241,-0.01165111,0.01687397,-0.091789 32,0.15765904,-0.00002690,0.00020931,0.00003665,0.00006468,-0.00001848 ,0.00007210,0.00043585,-0.00016774,0.00028131,-0.00008142,0.00020204,- 0.00010017,0.00014533,-0.00016830,0.00009756,0.00032689,0.00052414,-0. 00112587,-0.00272257,-0.00446412,-0.00272390,-0.01031134,0.02222281,-0 .02690868,0.00003086,-0.00000979,-0.00020051,-0.00000041,0.00000046,0. 00000135,0.00085460,0.00058196,-0.00187038,-0.00020889,0.00173397,0.00 202051,-0.07981060,0.09703356,-0.14440639,0.00159738,-0.00274342,0.003 17977,0.00089138,0.00102427,-0.00020667,0.00019830,-0.00029130,0.00032 212,-0.00019953,0.00011195,0.00005860,0.00000109,-0.00014658,0.0001459 8,-0.00000536,0.00020344,0.00003914,-0.00032208,-0.00047439,-0.0003503 2,0.00032081,-0.00063864,0.00089974,-0.00026956,-0.00015548,0.00028920 ,-0.00001935,0.00008884,0.00003070,-0.00000485,-0.00011505,0.00002974, -0.00000033,0.00001010,0.00001240,-0.00000039,0.00000793,-0.00000415,0 .00000033,0.00000480,-0.00000251,-0.00000117,0.00000329,0.00000279,-0. 00000057,-0.00000330,0.00000512,-0.00000004,-0.00001207,0.00000102,0.0 0000041,-0.00000031,-0.00000157,0.00058089,-0.00038540,-0.00035768,-0. 00016485,-0.00042188,-0.00010021,0.00006600,-0.00000377,-0.00006245,0. 00006619,0.00000042,-0.00004601,0.00013939,-0.00000186,-0.00000107,-0. 00000288,0.00000127,-0.00000302,0.00000023,-0.00000036,0.00000030,-0.0 0000011,-0.00000014,0.00000046,-0.00000013,0.00000041,0.00000058,-0.00 000019,0.00000220,0.00000275,0.00421685,-0.00429711,0.00459858,0.08421 610,-0.10944765,0.16634308\\-0.00000136,-0.00000043,-0.00000092,-0.000 00161,0.00000387,0.00000053,0.00000128,0.00000028,0.00000072,-0.000001 59,0.00000036,-0.00000075,-0.00000181,0.00000112,-0.00000056,-0.000002 32,0.00000009,-0.00000120,-0.00000070,-0.00000026,-0.00000048,-0.00000 106,-0.00000049,-0.00000066,0.00000058,-0.00000041,0.00000015,0.000003 40,-0.00000201,0.00000118,-0.00000139,0.00000015,-0.00000078,-0.000002 23,-0.00000029,-0.00000129,-0.00000056,-0.00000079,-0.00000063,-0.0000 0058,0.00000029,-0.00000032,-0.00000043,0.00000134,0.00000014,-0.00000 114,0.00000217,0.00000012,-0.00000090,0.00000299,0.00000052,0.00000016 ,0.00000303,0.00000120,0.00000077,0.00000173,0.00000113,0.00000059,0.0 0000135,0.00000078,0.00000011,0.00000003,-0.00000007,-0.00000018,-0.00 000023,-0.00000014,-0.00000089,-0.00000075,-0.00000064,0.00000019,-0.0 0000081,-0.00000007,0.00000087,-0.00000104,0.00000010,0.00000050,-0.00 000135,-0.00000017,0.00000116,-0.00000163,0.00000005,0.00000218,-0.000 00152,0.00000068,0.00000258,-0.00000122,0.00000095,0.00000191,-0.00000 094,0.00000071,0.00000292,-0.00000183,0.00000087,-0.00000129,0.0000003 4,-0.00000056,-0.00000268,-0.00000043,-0.00000159,-0.00000190,0.000002 16,-0.00000030,0.00000029,0.00000364,0.00000149,0.00000088,0.00000005, 0.00000049,-0.00000134,-0.00000096,-0.00000101,-0.00000029,-0.00000143 ,-0.00000066,0.00000087,-0.00000187,-0.00000017,0.00000338,-0.00000115 ,0.00000142,0.00000221,-0.00000069,0.00000091,0.00000023,-0.00000103,- 0.00000023,-0.00000085,-0.00000142,-0.00000091\\\@ At the touch of love, everyone becomves a poet. -- Plato Job cpu time: 0 days 3 hours 10 minutes 18.4 seconds. Elapsed time: 0 days 0 hours 47 minutes 37.4 seconds. File lengths (MBytes): RWF= 1415 Int= 0 D2E= 0 Chk= 38 Scr= 1 Normal termination of Gaussian 16 at Fri Feb 24 23:33:43 2023.