Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_M06L_dmso.com Output=isavuconazole_2113413_M06L_dmso.log Initial command: /opt/g16/l1.exe "/tmp/Gau-20329.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= 20331. 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=dmso) ---------------------------------------------------------------------- 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=21,74=-53,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=21/2; 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=21,74=-53,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=21/2; 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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 3 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 2 forward-backward iterations Restarting incremental Fock formation. Error on total polarization charges = 0.00981 SCF Done: E(RM06L) = -1754.61657384 A.U. after 24 cycles NFock= 24 Conv=0.25D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.60246 -24.53275 -24.53238 -19.02601 -14.28577 Alpha occ. eigenvalues -- -14.22120 -14.21630 -14.20130 -14.19032 -10.17383 Alpha occ. eigenvalues -- -10.15610 -10.15387 -10.14744 -10.13617 -10.13235 Alpha occ. eigenvalues -- -10.12888 -10.12803 -10.11994 -10.11708 -10.11467 Alpha occ. eigenvalues -- -10.11267 -10.10656 -10.10057 -10.09753 -10.09684 Alpha occ. eigenvalues -- -10.09305 -10.08818 -10.07982 -10.07693 -10.05876 Alpha occ. eigenvalues -- -7.95528 -5.86670 -5.86256 -5.85900 -1.20737 Alpha occ. eigenvalues -- -1.20259 -1.05075 -1.03870 -0.95544 -0.88233 Alpha occ. eigenvalues -- -0.87717 -0.85005 -0.83935 -0.81754 -0.79779 Alpha occ. eigenvalues -- -0.79259 -0.77289 -0.74050 -0.73913 -0.71674 Alpha occ. eigenvalues -- -0.71159 -0.68387 -0.63805 -0.62441 -0.59935 Alpha occ. eigenvalues -- -0.59721 -0.58424 -0.57883 -0.56615 -0.55701 Alpha occ. eigenvalues -- -0.54154 -0.53095 -0.51537 -0.50733 -0.50361 Alpha occ. eigenvalues -- -0.49255 -0.47966 -0.46654 -0.46382 -0.45700 Alpha occ. eigenvalues -- -0.44336 -0.43521 -0.42775 -0.42471 -0.41988 Alpha occ. eigenvalues -- -0.41659 -0.40895 -0.40639 -0.40163 -0.39736 Alpha occ. eigenvalues -- -0.39313 -0.39015 -0.38535 -0.38079 -0.37909 Alpha occ. eigenvalues -- -0.37165 -0.35427 -0.35187 -0.33982 -0.33806 Alpha occ. eigenvalues -- -0.33605 -0.33487 -0.32778 -0.32080 -0.31203 Alpha occ. eigenvalues -- -0.30654 -0.29594 -0.29284 -0.28220 -0.27470 Alpha occ. eigenvalues -- -0.27083 -0.25767 -0.25539 -0.25010 -0.24186 Alpha occ. eigenvalues -- -0.23689 -0.21591 -0.17731 Alpha virt. eigenvalues -- -0.16644 -0.09623 -0.05102 -0.04200 -0.03120 Alpha virt. eigenvalues -- 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-0.000097 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000016 -0.000010 0.013841 4 O 0.000000 0.000000 0.002830 0.009052 -0.000000 0.002622 5 H 0.000000 0.000000 -0.000099 -0.001649 0.000000 0.000024 6 N 0.000000 -0.039678 -0.027760 0.000065 0.000000 -0.000000 7 N 0.000000 -0.046357 0.002755 -0.000051 -0.000002 -0.000005 8 N 0.000000 0.005022 -0.039986 0.000093 -0.000000 -0.000009 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000767 10 N 0.879549 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.404294 0.005882 -0.000028 0.000001 -0.000000 12 C 0.000000 0.006171 0.390090 0.000658 -0.000000 -0.000005 13 C 0.000000 -0.000125 0.002055 -0.000650 0.000001 -0.000519 14 C 0.000000 0.000001 -0.000145 -0.007207 0.000012 -0.025062 15 C -0.000000 -0.000006 0.000079 -0.039510 0.000611 -0.006795 16 C 0.000000 -0.000001 0.000024 0.364084 0.003823 -0.000191 17 C 0.000000 0.000005 -0.000001 -0.019735 -0.041494 0.000001 18 C 0.000000 0.000011 0.000000 0.004883 0.366904 -0.000010 19 C -0.000000 0.000003 0.000000 0.000171 -0.026651 0.000142 20 C 0.000000 0.000001 -0.000004 0.002548 0.001757 -0.000049 21 C -0.000000 -0.000000 0.000027 0.000415 0.000001 0.358772 22 C -0.000000 -0.000000 -0.000000 -0.000011 -0.000000 -0.030497 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000048 24 C -0.000007 0.000000 0.000000 -0.000000 0.000000 0.000345 25 C 0.000622 -0.000000 -0.000000 -0.000000 0.000000 -0.000010 26 C 0.004676 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.039675 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.269979 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.039743 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004172 -0.000000 -0.000000 0.000000 -0.000000 -0.000004 31 C 4.648705 0.000000 -0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.497685 -0.000095 0.000000 0.000000 0.000000 33 H -0.000000 -0.000095 0.461717 0.000043 0.000000 -0.000001 34 H -0.000000 0.000000 0.000043 0.524089 -0.000138 -0.000023 35 H 0.000000 0.000000 0.000000 -0.000138 0.526882 0.000000 36 H 0.000000 0.000000 -0.000001 -0.000023 0.000000 0.477936 37 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000001 38 H -0.000168 -0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.003416 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.003620 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000144 -0.000000 -0.000000 0.000000 -0.000000 0.000065 42 H 0.000000 -0.000019 -0.000099 -0.000004 -0.000000 -0.000002 43 H 0.000000 0.000005 0.000523 -0.000011 -0.000000 0.000102 37 38 39 40 41 42 1 S -0.027294 0.000010 -0.000000 -0.000000 0.000067 -0.000005 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 0.008867 4 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.002717 5 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000187 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000180 7 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.003153 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.031574 9 N 0.003454 -0.000009 0.000001 -0.000004 0.013959 0.000002 10 N 0.000000 -0.000000 0.000715 0.000692 -0.000000 0.000000 11 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000113 12 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.003523 13 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.383981 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.032030 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.005404 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000083 17 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000011 18 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000007 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 0.000561 21 C -0.000073 0.000000 0.000000 -0.000000 -0.000020 -0.001366 22 C 0.002727 -0.000001 -0.000000 0.000000 -0.000276 0.000257 23 C 0.362718 0.003621 0.000003 0.000002 0.000497 0.000000 24 C -0.008968 -0.007990 -0.000142 -0.000128 -0.009045 0.000000 25 C -0.003273 -0.034694 0.001399 0.001548 -0.036277 0.000000 26 C 0.001507 0.371298 -0.023786 0.000429 0.003603 0.000000 27 C 0.000077 -0.025588 0.375776 0.003281 0.000458 -0.000000 28 C -0.000000 0.002331 -0.035890 -0.036645 0.002418 0.000000 29 C 0.000001 0.000542 0.003169 0.376213 -0.029853 -0.000000 30 C -0.000168 0.003670 0.000505 -0.024040 0.375692 0.000000 31 C 0.000000 -0.000168 -0.003416 -0.003620 -0.000144 0.000000 32 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000019 33 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000099 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 0.000065 -0.000002 37 H 0.436762 0.000624 0.000001 0.000000 -0.000005 0.000000 38 H 0.000624 0.524308 -0.003634 0.000016 -0.000141 0.000000 39 H 0.000001 -0.003634 0.494488 -0.000135 0.000016 0.000000 40 H 0.000000 0.000016 -0.000135 0.496727 -0.003450 0.000000 41 H -0.000005 -0.000141 0.000016 -0.003450 0.503684 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.493582 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.017968 43 1 S 0.000664 2 F -0.000000 3 F 0.000123 4 O -0.001598 5 H -0.000181 6 N 0.000070 7 N 0.002552 8 N -0.035661 9 N -0.000019 10 N 0.000000 11 C -0.000255 12 C -0.001330 13 C 0.390536 14 C -0.039124 15 C 0.005303 16 C 0.000026 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000027 21 C -0.002773 22 C 0.001088 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 0.000005 33 H 0.000523 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 -0.017968 43 H 0.505640 Mulliken charges: 1 1 S 0.384047 2 F -0.329461 3 F -0.336888 4 O -0.601413 5 H 0.365019 6 N -0.523546 7 N -0.301847 8 N -0.273362 9 N -0.516491 10 N -0.527950 11 C 0.188978 12 C 0.264638 13 C -0.083847 14 C 0.234286 15 C -0.017993 16 C -0.246418 17 C 0.411667 18 C -0.245435 19 C -0.183935 20 C 0.363265 21 C -0.126574 22 C 0.079501 23 C -0.381526 24 C 0.320853 25 C 0.065045 26 C -0.159797 27 C -0.137664 28 C 0.063500 29 C -0.132193 30 C -0.146477 31 C 0.279069 32 H 0.173081 33 H 0.202140 34 H 0.163898 35 H 0.168400 36 H 0.204489 37 H 0.231911 38 H 0.165804 39 H 0.190932 40 H 0.189114 41 H 0.178754 42 H 0.192157 43 H 0.192268 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.384047 2 F -0.329461 3 F -0.336888 4 O -0.236394 6 N -0.523546 7 N -0.301847 8 N -0.273362 9 N -0.516491 10 N -0.527950 11 C 0.362059 12 C 0.466778 13 C 0.300578 14 C 0.234286 15 C -0.017993 16 C -0.082520 17 C 0.411667 18 C -0.077035 19 C -0.183935 20 C 0.363265 21 C 0.077915 22 C 0.079501 23 C -0.149615 24 C 0.320853 25 C 0.065045 26 C 0.006008 27 C 0.053268 28 C 0.063500 29 C 0.056921 30 C 0.032277 31 C 0.279069 Electronic spatial extent (au): = 102104.5330 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0936 Y= -8.4672 Z= 4.7383 Tot= 9.7032 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8936 YY= -301.0635 ZZ= -205.9861 XY= -11.0016 XZ= 35.3618 YZ= -44.8927 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 47.7541 YY= -71.4158 ZZ= 23.6617 XY= -11.0016 XZ= 35.3618 YZ= -44.8927 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1146.9459 YYY= -5461.0499 ZZZ= -5508.8032 XYY= -551.5234 XXY= -1399.0570 XXZ= -1151.8355 XZZ= 35.3436 YZZ= -2478.7260 YYZ= -2078.8894 XYZ= 169.3729 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7363.3965 YYYY= -78621.8381 ZZZZ= -116646.0144 XXXY= -8411.1050 XXXZ= -5555.4010 YYYX= -10442.1082 YYYZ= -37972.8971 ZZZX= -1385.5135 ZZZY= -54438.3445 XXYY= -12373.7322 XXZZ= -12453.2465 YYZZ= -37045.3298 XXYZ= -9007.2510 YYXZ= -1221.7994 ZZXY= -320.8593 N-N= 2.810349274074D+03 E-N=-9.728350841868D+03 KE= 1.743350228181D+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 -0.001424096 0.001876498 0.004161604 2 9 -0.001495719 -0.002768941 -0.002976324 3 9 0.002352483 0.002630885 0.002516948 4 8 -0.003646321 0.002149031 -0.000099643 5 1 0.003888024 -0.000676398 -0.000129486 6 7 0.000191056 0.001464102 -0.002407423 7 7 0.000419150 -0.002134511 -0.000359745 8 7 -0.000699089 -0.001672257 -0.002005354 9 7 -0.000289891 0.000761756 0.001368082 10 7 -0.000251325 0.000396634 0.000942150 11 6 0.000841243 0.002432345 -0.004390560 12 6 -0.001026042 -0.001179730 0.006481693 13 6 0.001646885 0.000686346 0.004451252 14 6 -0.001559329 -0.004780143 -0.001021871 15 6 0.001859289 0.000661265 0.002310907 16 6 0.000735485 -0.002325651 -0.001387034 17 6 0.000899345 0.003431301 0.003203145 18 6 -0.001739868 -0.004720371 -0.000999680 19 6 0.002728665 0.011814059 0.002110749 20 6 -0.005499813 -0.008032515 -0.006043292 21 6 0.000351958 0.001536978 0.001630769 22 6 0.000414479 -0.003241969 -0.001251662 23 6 0.001493329 -0.003934713 -0.004045804 24 6 -0.000309902 0.003848753 -0.000583519 25 6 -0.000257290 0.000302226 0.000659136 26 6 0.000508065 -0.003139272 -0.000495812 27 6 -0.000337813 -0.001631105 0.002426686 28 6 0.000267270 -0.000588583 -0.000902810 29 6 -0.000463585 0.003494003 0.000234589 30 6 0.000096400 0.001071645 -0.000988140 31 6 0.000483310 -0.000619502 -0.001879684 32 1 -0.000076085 -0.000486571 0.000981131 33 1 0.000236156 0.001836347 -0.000316003 34 1 -0.000477028 0.001368361 0.000974918 35 1 0.000705297 -0.000533776 0.000421626 36 1 0.000288184 -0.001050490 -0.000165537 37 1 0.000273937 0.001040947 -0.001197973 38 1 -0.000386228 0.002003249 0.000628451 39 1 0.000285881 0.000694045 -0.001719946 40 1 0.000334393 -0.001534585 -0.000695927 41 1 -0.000345746 -0.000461799 0.001746633 42 1 -0.000195098 -0.001538254 0.000161017 43 1 -0.000820017 0.001550357 -0.001348256 ------------------------------------------------------------------- Cartesian Forces: Max 0.011814059 RMS 0.002374037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006993098 RMS 0.001244683 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 -- RFO/linear search 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=-1.27333649D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03566138 RMS(Int)= 0.00031960 Iteration 2 RMS(Cart)= 0.00059758 RMS(Int)= 0.00001473 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00001473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38953 -0.00182 0.00000 -0.00689 -0.00689 3.38264 R2 3.21401 -0.00473 0.00000 -0.01334 -0.01334 3.20067 R3 2.53881 0.00426 0.00000 0.00753 0.00753 2.54634 R4 2.57162 0.00430 0.00000 0.00813 0.00813 2.57975 R5 1.83514 -0.00373 0.00000 -0.00700 -0.00700 1.82814 R6 2.68801 -0.00147 0.00000 -0.00349 -0.00349 2.68452 R7 2.57122 0.00025 0.00000 0.00091 0.00091 2.57213 R8 2.49092 0.00448 0.00000 0.00733 0.00733 2.49825 R9 2.57491 0.00114 0.00000 0.00176 0.00176 2.57667 R10 2.50203 0.00041 0.00000 0.00075 0.00075 2.50278 R11 2.55822 -0.00285 0.00000 -0.00554 -0.00554 2.55269 R12 2.72082 0.00184 0.00000 0.00462 0.00462 2.72544 R13 2.53329 0.00088 0.00000 0.00162 0.00162 2.53491 R14 2.54507 -0.00164 0.00000 -0.00283 -0.00283 2.54224 R15 2.20801 0.00105 0.00000 0.00086 0.00086 2.20887 R16 2.04697 -0.00109 0.00000 -0.00306 -0.00306 2.04391 R17 2.04639 -0.00177 0.00000 -0.00495 -0.00495 2.04144 R18 2.92688 0.00038 0.00000 0.00138 0.00138 2.92826 R19 2.06152 -0.00148 0.00000 -0.00424 -0.00424 2.05728 R20 2.07163 -0.00219 0.00000 -0.00640 -0.00640 2.06523 R21 2.95316 0.00063 0.00000 0.00236 0.00236 2.95552 R22 2.78811 -0.00003 0.00000 -0.00010 -0.00010 2.78801 R23 2.63833 -0.00076 0.00000 -0.00193 -0.00194 2.63638 R24 2.63674 0.00072 0.00000 0.00158 0.00158 2.63832 R25 2.62482 -0.00025 0.00000 -0.00083 -0.00085 2.62397 R26 2.05098 -0.00137 0.00000 -0.00386 -0.00386 2.04713 R27 2.64303 0.00051 0.00000 0.00109 0.00108 2.64411 R28 2.58854 0.00468 0.00000 0.00942 0.00944 2.59798 R29 2.05984 -0.00092 0.00000 -0.00262 -0.00262 2.05722 R30 2.57893 0.00179 0.00000 0.00371 0.00372 2.58265 R31 2.61369 -0.00150 0.00000 -0.00309 -0.00309 2.61059 R32 2.05330 -0.00108 0.00000 -0.00305 -0.00305 2.05025 R33 2.63832 0.00292 0.00000 0.00630 0.00630 2.64463 R34 2.04806 -0.00156 0.00000 -0.00437 -0.00437 2.04369 R35 2.76975 -0.00004 0.00000 -0.00010 -0.00010 2.76965 R36 2.65009 0.00050 0.00000 0.00110 0.00109 2.65118 R37 2.65117 0.00088 0.00000 0.00192 0.00192 2.65309 R38 2.61643 -0.00054 0.00000 -0.00111 -0.00111 2.61532 R39 2.05659 -0.00210 0.00000 -0.00598 -0.00598 2.05061 R40 2.65179 0.00057 0.00000 0.00128 0.00128 2.65307 R41 2.05433 -0.00178 0.00000 -0.00506 -0.00506 2.04928 R42 2.65217 0.00052 0.00000 0.00116 0.00116 2.65333 R43 2.69363 -0.00099 0.00000 -0.00236 -0.00236 2.69127 R44 2.61608 -0.00092 0.00000 -0.00191 -0.00191 2.61417 R45 2.05461 -0.00166 0.00000 -0.00470 -0.00470 2.04991 R46 2.05373 -0.00167 0.00000 -0.00473 -0.00473 2.04899 A1 1.54605 0.00013 0.00000 -0.00020 -0.00023 1.54582 A2 1.87845 0.00238 0.00000 0.01476 0.01476 1.89322 A3 1.78035 0.00104 0.00000 0.00624 0.00623 1.78658 A4 1.77152 0.00227 0.00000 0.00823 0.00824 1.77976 A5 1.91379 -0.00023 0.00000 -0.00162 -0.00163 1.91215 A6 2.09627 0.00188 0.00000 0.00858 0.00857 2.10484 A7 2.26261 -0.00163 0.00000 -0.00549 -0.00551 2.25710 A8 1.95764 -0.00152 0.00000 -0.00555 -0.00556 1.95208 A9 2.02695 -0.00252 0.00000 -0.01026 -0.01026 2.01669 A10 2.14359 0.00130 0.00000 0.00535 0.00535 2.14894 A11 2.11260 0.00122 0.00000 0.00491 0.00491 2.11751 A12 1.93195 -0.00056 0.00000 -0.00250 -0.00251 1.92944 A13 2.21437 0.00090 0.00000 0.00509 0.00509 2.21946 A14 2.13686 -0.00034 0.00000 -0.00259 -0.00259 2.13427 A15 1.95107 -0.00092 0.00000 -0.00372 -0.00372 1.94735 A16 1.87751 0.00054 0.00000 0.00580 0.00580 1.88331 A17 1.91409 0.00004 0.00000 -0.00283 -0.00284 1.91125 A18 1.92528 0.00038 0.00000 0.00416 0.00416 1.92944 A19 1.88291 0.00029 0.00000 -0.00050 -0.00051 1.88241 A20 1.91303 -0.00035 0.00000 -0.00303 -0.00303 1.91000 A21 1.81719 -0.00023 0.00000 -0.00113 -0.00111 1.81608 A22 1.93543 0.00008 0.00000 0.00554 0.00553 1.94096 A23 1.95086 0.00085 0.00000 0.00756 0.00754 1.95840 A24 1.89793 0.00062 0.00000 0.00092 0.00089 1.89882 A25 1.94987 -0.00116 0.00000 -0.01108 -0.01108 1.93879 A26 1.91063 -0.00018 0.00000 -0.00186 -0.00190 1.90873 A27 2.09077 -0.00078 0.00000 -0.00248 -0.00249 2.08828 A28 2.10990 0.00162 0.00000 0.00710 0.00710 2.11700 A29 2.07533 -0.00083 0.00000 -0.00388 -0.00388 2.07145 A30 2.08697 -0.00067 0.00000 -0.00439 -0.00446 2.08251 A31 2.12180 -0.00023 0.00000 -0.00073 -0.00077 2.12102 A32 2.07158 0.00093 0.00000 0.00647 0.00643 2.07800 A33 2.07308 -0.00127 0.00000 -0.00438 -0.00441 2.06867 A34 2.08829 0.00020 0.00000 0.00145 0.00142 2.08971 A35 2.12067 0.00109 0.00000 0.00360 0.00356 2.12424 A36 2.03930 0.00243 0.00000 0.01137 0.01137 2.05067 A37 2.08332 -0.00132 0.00000 -0.00612 -0.00615 2.07716 A38 2.15922 -0.00109 0.00000 -0.00465 -0.00468 2.15453 A39 2.15486 -0.00699 0.00000 -0.02660 -0.02654 2.12832 A40 2.07313 -0.00178 0.00000 -0.00725 -0.00727 2.06586 A41 2.12134 -0.00320 0.00000 -0.01289 -0.01291 2.10843 A42 2.08675 0.00499 0.00000 0.02019 0.02022 2.10698 A43 2.23435 0.00009 0.00000 0.00037 0.00036 2.23472 A44 2.04667 -0.00016 0.00000 -0.00093 -0.00094 2.04574 A45 2.00205 0.00007 0.00000 0.00047 0.00046 2.00252 A46 1.96447 0.00113 0.00000 0.00446 0.00444 1.96891 A47 2.18343 0.00015 0.00000 0.00051 0.00050 2.18393 A48 2.13406 -0.00128 0.00000 -0.00525 -0.00525 2.12881 A49 1.95067 0.00050 0.00000 0.00196 0.00194 1.95261 A50 2.10044 -0.00066 0.00000 -0.00353 -0.00352 2.09691 A51 2.23205 0.00016 0.00000 0.00153 0.00153 2.23358 A52 2.00580 -0.00024 0.00000 -0.00078 -0.00079 2.00501 A53 2.09083 0.00103 0.00000 0.00402 0.00402 2.09485 A54 2.18653 -0.00079 0.00000 -0.00320 -0.00320 2.18333 A55 2.12509 -0.00130 0.00000 -0.00525 -0.00525 2.11984 A56 2.08500 0.00046 0.00000 0.00174 0.00174 2.08674 A57 2.07309 0.00084 0.00000 0.00351 0.00351 2.07660 A58 2.11007 -0.00056 0.00000 -0.00229 -0.00229 2.10778 A59 2.09953 0.00066 0.00000 0.00347 0.00347 2.10300 A60 2.07359 -0.00009 0.00000 -0.00118 -0.00118 2.07240 A61 2.09340 -0.00064 0.00000 -0.00261 -0.00261 2.09078 A62 2.10315 -0.00028 0.00000 -0.00240 -0.00240 2.10075 A63 2.08663 0.00092 0.00000 0.00501 0.00501 2.09165 A64 2.08653 0.00147 0.00000 0.00610 0.00610 2.09262 A65 2.09630 -0.00054 0.00000 -0.00227 -0.00227 2.09403 A66 2.10036 -0.00093 0.00000 -0.00383 -0.00383 2.09653 A67 2.09547 -0.00106 0.00000 -0.00460 -0.00460 2.09088 A68 2.08555 0.00100 0.00000 0.00522 0.00522 2.09077 A69 2.10216 0.00006 0.00000 -0.00063 -0.00063 2.10153 A70 2.10781 -0.00006 0.00000 -0.00011 -0.00011 2.10770 A71 2.07015 0.00082 0.00000 0.00495 0.00495 2.07510 A72 2.10522 -0.00076 0.00000 -0.00484 -0.00484 2.10038 A73 3.13989 0.00010 0.00000 0.00516 0.00516 3.14505 A74 3.14150 0.00001 0.00000 0.00059 0.00059 3.14208 D1 -0.01264 -0.00016 0.00000 -0.01042 -0.01043 -0.02307 D2 3.07643 -0.00031 0.00000 -0.01665 -0.01668 3.05975 D3 0.00398 0.00015 0.00000 0.01038 0.01036 0.01434 D4 3.13707 0.00011 0.00000 0.00565 0.00564 -3.14047 D5 -2.98737 -0.00060 0.00000 -0.00592 -0.00592 -2.99329 D6 -0.94907 0.00005 0.00000 -0.00284 -0.00286 -0.95193 D7 1.18823 0.00048 0.00000 0.00407 0.00409 1.19232 D8 0.00477 -0.00013 0.00000 -0.00380 -0.00378 0.00099 D9 3.13619 -0.00010 0.00000 -0.00386 -0.00386 3.13233 D10 -0.01520 0.00011 0.00000 0.00456 0.00457 -0.01063 D11 3.12956 0.00021 0.00000 0.00718 0.00719 3.13675 D12 -0.01632 -0.00001 0.00000 0.00156 0.00157 -0.01475 D13 -3.01711 0.00001 0.00000 -0.00769 -0.00774 -3.02484 D14 0.00720 0.00007 0.00000 0.00139 0.00138 0.00858 D15 -3.12442 0.00004 0.00000 0.00145 0.00145 -3.12297 D16 0.02103 -0.00010 0.00000 -0.00424 -0.00422 0.01681 D17 -3.12357 -0.00020 0.00000 -0.00670 -0.00667 -3.13024 D18 3.00431 0.00026 0.00000 0.00770 0.00767 3.01198 D19 -0.14028 0.00017 0.00000 0.00524 0.00522 -0.13507 D20 1.70015 0.00037 0.00000 0.01924 0.01925 1.71939 D21 -0.41598 0.00010 0.00000 0.01254 0.01254 -0.40344 D22 -2.49548 0.00018 0.00000 0.01438 0.01439 -2.48109 D23 -1.26897 0.00018 0.00000 0.00719 0.00718 -1.26179 D24 2.89809 -0.00009 0.00000 0.00048 0.00047 2.89856 D25 0.81859 -0.00001 0.00000 0.00232 0.00232 0.82091 D26 0.01800 0.00011 0.00000 0.00741 0.00739 0.02539 D27 -3.07276 0.00021 0.00000 0.01325 0.01323 -3.05953 D28 -0.01531 0.00001 0.00000 0.00072 0.00072 -0.01459 D29 3.13377 -0.00006 0.00000 -0.00450 -0.00451 3.12926 D30 1.19647 -0.00027 0.00000 -0.01823 -0.01824 1.17823 D31 -0.86776 -0.00054 0.00000 -0.02447 -0.02446 -0.89222 D32 -2.97847 -0.00000 0.00000 -0.01573 -0.01572 -2.99419 D33 -2.99848 0.00007 0.00000 -0.01056 -0.01057 -3.00905 D34 1.22048 -0.00020 0.00000 -0.01680 -0.01680 1.20368 D35 -0.89023 0.00034 0.00000 -0.00806 -0.00806 -0.89829 D36 -0.90935 0.00004 0.00000 -0.01212 -0.01213 -0.92149 D37 -2.97358 -0.00023 0.00000 -0.01836 -0.01836 -2.99195 D38 1.19889 0.00031 0.00000 -0.00962 -0.00962 1.18927 D39 -0.10129 0.00049 0.00000 0.05292 0.05293 -0.04836 D40 -3.11299 0.00043 0.00000 0.04650 0.04649 -3.06650 D41 1.88673 0.00062 0.00000 0.05509 0.05510 1.94183 D42 -1.12497 0.00056 0.00000 0.04866 0.04866 -1.07631 D43 -2.26180 -0.00052 0.00000 0.04086 0.04087 -2.22093 D44 1.00969 -0.00058 0.00000 0.03444 0.03443 1.04412 D45 0.22583 -0.00040 0.00000 -0.01060 -0.01061 0.21522 D46 -2.93210 -0.00052 0.00000 -0.01787 -0.01788 -2.94998 D47 -1.80263 0.00008 0.00000 -0.00692 -0.00689 -1.80952 D48 1.32263 -0.00004 0.00000 -0.01419 -0.01417 1.30846 D49 2.37725 0.00016 0.00000 0.00033 0.00032 2.37757 D50 -0.78068 0.00004 0.00000 -0.00695 -0.00695 -0.78764 D51 -3.03128 -0.00024 0.00000 -0.00915 -0.00915 -3.04043 D52 0.02824 0.00025 0.00000 0.01057 0.01055 0.03879 D53 -0.01701 0.00000 0.00000 -0.00204 -0.00206 -0.01907 D54 3.04251 0.00049 0.00000 0.01768 0.01764 3.06015 D55 -0.00890 0.00006 0.00000 0.00381 0.00380 -0.00510 D56 3.06647 0.00006 0.00000 0.00410 0.00408 3.07055 D57 -3.02173 -0.00000 0.00000 -0.00265 -0.00267 -3.02439 D58 0.05365 -0.00000 0.00000 -0.00236 -0.00239 0.05126 D59 -3.13461 -0.00022 0.00000 -0.00975 -0.00971 3.13887 D60 -0.04456 0.00016 0.00000 0.00551 0.00552 -0.03903 D61 0.08669 -0.00064 0.00000 -0.02858 -0.02859 0.05810 D62 -3.10644 -0.00026 0.00000 -0.01332 -0.01336 -3.11981 D63 -3.12644 0.00032 0.00000 0.01221 0.01223 -3.11421 D64 0.06886 0.00000 0.00000 0.00031 0.00033 0.06918 D65 0.06713 -0.00002 0.00000 -0.00301 -0.00301 0.06412 D66 -3.02076 -0.00034 0.00000 -0.01492 -0.01491 -3.03567 D67 -0.02965 -0.00005 0.00000 -0.00193 -0.00191 -0.03156 D68 3.05567 0.00028 0.00000 0.01053 0.01055 3.06622 D69 3.04315 0.00016 0.00000 0.00526 0.00524 3.04838 D70 -0.03034 0.00009 0.00000 0.00469 0.00469 -0.02565 D71 0.04143 -0.00016 0.00000 -0.00622 -0.00623 0.03520 D72 3.12565 -0.00025 0.00000 -0.01274 -0.01273 3.11292 D73 -3.08417 -0.00004 0.00000 0.00090 0.00090 -3.08327 D74 0.00004 -0.00013 0.00000 -0.00561 -0.00560 -0.00556 D75 0.00539 -0.00011 0.00000 -0.00880 -0.00880 -0.00341 D76 3.13902 -0.00002 0.00000 -0.00322 -0.00323 3.13579 D77 -3.12691 -0.00006 0.00000 -0.00360 -0.00359 -3.13050 D78 0.00673 0.00003 0.00000 0.00198 0.00197 0.00870 D79 -3.11724 0.00007 0.00000 0.00457 0.00457 -3.11267 D80 0.02362 0.00003 0.00000 0.00261 0.00261 0.02624 D81 0.03267 -0.00002 0.00000 -0.00124 -0.00124 0.03143 D82 -3.10966 -0.00005 0.00000 -0.00320 -0.00320 -3.11285 D83 -3.14087 -0.00004 0.00000 -0.00215 -0.00215 3.14017 D84 0.00376 -0.00003 0.00000 -0.00165 -0.00165 0.00211 D85 0.00145 -0.00001 0.00000 -0.00020 -0.00020 0.00125 D86 -3.13711 0.00001 0.00000 0.00030 0.00030 -3.13681 D87 3.14098 0.00005 0.00000 0.00225 0.00225 -3.13995 D88 -0.00063 0.00004 0.00000 0.00177 0.00178 0.00115 D89 -0.00132 0.00001 0.00000 0.00034 0.00034 -0.00098 D90 3.14025 -0.00000 0.00000 -0.00013 -0.00014 3.14012 D91 -0.00057 -0.00000 0.00000 -0.00019 -0.00019 -0.00076 D92 -3.14101 0.00001 0.00000 0.00030 0.00030 -3.14071 D93 3.13803 -0.00001 0.00000 -0.00067 -0.00067 3.13736 D94 -0.00241 -0.00000 0.00000 -0.00018 -0.00018 -0.00259 D95 -0.00046 0.00001 0.00000 0.00044 0.00044 -0.00001 D96 -3.14126 0.00002 0.00000 0.00079 0.00079 -3.14047 D97 3.14000 -0.00000 0.00000 -0.00005 -0.00005 3.13995 D98 -0.00080 0.00001 0.00000 0.00030 0.00030 -0.00050 D99 0.00058 -0.00001 0.00000 -0.00030 -0.00030 0.00028 D100 -3.14100 0.00000 0.00000 0.00016 0.00016 -3.14085 D101 3.14138 -0.00001 0.00000 -0.00065 -0.00065 3.14073 D102 -0.00020 -0.00000 0.00000 -0.00019 -0.00019 -0.00039 D103 0.00031 -0.00000 0.00000 -0.00009 -0.00009 0.00022 D104 -3.14126 0.00001 0.00000 0.00039 0.00039 -3.14086 D105 -3.14128 -0.00001 0.00000 -0.00056 -0.00056 3.14135 D106 0.00033 -0.00000 0.00000 -0.00007 -0.00007 0.00026 Item Value Threshold Converged? Maximum Force 0.006993 0.000002 NO RMS Force 0.001245 0.000001 NO Maximum Displacement 0.157571 0.000006 NO RMS Displacement 0.035874 0.000004 NO Predicted change in Energy=-6.523944D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.193169 5.354817 7.772909 2 9 0 -0.013961 7.356565 1.112975 3 9 0 2.891087 10.175058 4.766768 4 8 0 2.579377 5.940546 5.048922 5 1 0 1.629726 5.756147 5.055425 6 7 0 4.948608 6.170301 1.656115 7 7 0 4.799943 8.216148 2.632827 8 7 0 4.650562 7.226738 3.559068 9 7 0 1.764070 7.733829 8.783596 10 7 0 0.067862 9.098697 16.071907 11 6 0 4.980806 7.524028 1.518230 12 6 0 4.730589 6.022836 2.951664 13 6 0 4.283909 7.542329 4.917755 14 6 0 2.766063 7.344511 5.158944 15 6 0 1.975331 8.109282 4.047214 16 6 0 1.264641 7.389335 3.086515 17 6 0 0.665806 8.068037 2.033510 18 6 0 0.716692 9.462749 1.933723 19 6 0 1.450307 10.140329 2.878573 20 6 0 2.080846 9.494098 3.904548 21 6 0 2.367793 7.857912 6.483505 22 6 0 2.085903 7.135639 7.626882 23 6 0 1.830599 5.510549 9.420020 24 6 0 1.629912 6.846403 9.785742 25 6 0 1.294723 7.309351 11.135337 26 6 0 1.181298 6.413953 12.209420 27 6 0 0.865704 6.866990 13.478486 28 6 0 0.656764 8.237853 13.697884 29 6 0 0.768747 9.142604 12.630018 30 6 0 1.084384 8.678204 11.365745 31 6 0 0.333168 8.708538 15.002478 32 1 0 5.151283 8.017786 0.571142 33 1 0 4.629126 5.094599 3.494887 34 1 0 1.216335 6.307387 3.110499 35 1 0 0.149396 9.956840 1.146850 36 1 0 2.301949 8.934686 6.598961 37 1 0 1.766426 4.632005 10.047419 38 1 0 1.343140 5.351414 12.059963 39 1 0 0.780488 6.169195 14.304205 40 1 0 0.607637 10.201524 12.801621 41 1 0 1.173759 9.369144 10.534914 42 1 0 4.570065 8.574889 5.110438 43 1 0 4.820968 6.882150 5.603395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.296104 0.000000 3 F 5.723521 5.452834 0.000000 4 O 2.812888 4.921605 4.255333 0.000000 5 H 2.804149 4.561355 4.604468 0.967410 0.000000 6 N 6.758153 5.131211 5.472443 4.144537 4.768838 7 N 6.434511 5.120792 3.469115 3.993344 4.687309 8 N 5.224876 5.268587 3.639627 2.857230 3.677931 9 N 2.620175 7.883029 4.833702 4.222367 4.222385 10 N 9.349167 15.060257 11.701936 11.738305 11.617871 11 C 7.183133 5.013978 4.684857 4.554126 5.183328 12 C 5.489003 5.260263 4.890738 3.005491 3.756632 13 C 4.160325 5.743044 2.982283 2.342721 3.202201 14 C 3.334652 4.909027 2.860320 1.420589 1.955730 15 C 4.638463 3.624034 2.371454 2.464083 2.583249 16 C 5.192660 2.351756 3.637145 2.771022 2.584027 17 C 6.529556 1.347464 4.106350 4.157004 3.925041 18 C 7.290486 2.375603 3.641637 5.057665 4.931283 19 C 6.885310 3.607043 2.375359 4.860390 4.898155 20 C 5.666612 4.092694 1.365145 3.766412 3.937043 21 C 2.821088 5.896329 2.930902 2.403973 2.646048 22 C 1.790016 6.847571 4.250487 2.884032 2.953555 23 C 1.693719 8.707306 6.673457 4.455566 4.376112 24 C 2.567798 8.841915 6.153096 4.915233 4.854333 25 C 3.991658 10.107553 7.163751 6.369334 6.284107 26 C 4.672075 11.200369 8.512482 7.311052 7.198156 27 C 6.049995 12.406424 9.536221 8.651735 8.530279 28 C 6.765928 12.633546 9.407965 9.153066 9.044204 29 C 6.322011 11.680961 8.209811 8.426421 8.341693 30 C 5.018244 10.395787 7.003659 7.045000 6.975382 31 C 8.183747 13.959464 10.651919 10.572630 10.456651 32 H 8.228444 5.235508 5.231212 5.565981 6.133936 33 H 4.929815 5.687552 5.518108 2.707789 3.445189 34 H 4.857948 2.569923 4.528454 2.397903 2.063370 35 H 8.322276 2.605621 4.546240 6.104227 5.925720 36 H 3.769012 6.160353 2.289658 3.382967 3.596873 37 H 2.424451 9.508801 7.737931 5.230502 5.118827 38 H 4.370514 11.211552 8.879999 7.143533 7.022072 39 H 6.731768 13.268366 10.557664 9.431254 9.296867 40 H 7.161873 12.045938 8.353066 9.063555 8.989416 41 H 4.978222 9.707424 6.072085 6.620208 6.579244 42 H 4.807001 6.203009 2.344700 3.302482 4.073565 43 H 3.734282 6.615549 3.907381 2.493750 3.428145 6 7 8 9 10 6 N 0.000000 7 N 2.271906 0.000000 8 N 2.196843 1.363513 0.000000 9 N 7.961589 6.876127 5.990382 0.000000 10 N 15.498782 14.275165 13.456467 7.606540 0.000000 11 C 1.361112 1.324412 2.088650 7.948393 15.441052 12 C 1.322016 2.217450 1.350823 6.763074 14.259829 13 C 3.600359 2.437462 1.442243 4.618548 12.025490 14 C 4.290930 3.358226 2.474835 3.780696 11.377619 15 C 4.279881 3.160751 2.859027 4.755935 12.215180 16 C 4.135663 3.658937 3.422603 5.729296 13.151980 17 C 4.699599 4.179977 4.348953 6.847009 14.088874 18 C 5.369022 4.326165 4.807996 7.141914 14.157745 19 C 5.430804 3.870778 4.381063 6.384276 13.306397 20 C 4.932255 3.262502 3.444376 5.196538 12.339087 21 C 5.728205 4.568523 3.763210 2.381239 9.938142 22 C 6.691564 5.785681 4.809667 1.341416 8.901939 23 C 8.392585 7.886904 6.726683 2.313533 7.760775 24 C 8.806912 7.942889 6.931122 1.345295 6.857747 25 C 10.222719 9.241295 8.286637 2.435396 5.392278 26 C 11.208223 10.394885 9.355481 3.717252 4.833879 27 C 12.526928 11.615798 10.623061 4.858030 3.513246 28 C 12.949862 11.815325 10.943874 5.062647 2.593036 29 C 12.113314 10.819089 10.050929 4.215481 3.512800 30 C 10.747033 9.501722 8.704515 2.832191 4.833021 31 C 14.348183 13.160653 12.320198 6.455388 1.168883 32 H 2.152079 2.100793 3.131162 8.888096 16.348799 33 H 2.154132 3.242899 2.133212 6.568449 13.964933 34 H 4.007978 4.088250 3.583342 5.875269 13.308211 35 H 6.134302 5.183216 5.790747 8.115962 14.949929 36 H 6.251269 4.741992 4.204049 2.550295 9.734205 37 H 9.105308 8.776360 7.559735 3.349413 7.689662 38 H 11.041288 10.441604 9.312417 4.072796 5.635970 39 H 13.317185 12.512677 11.469693 5.821738 3.494937 40 H 12.622088 11.176830 10.517576 4.855036 3.493186 41 H 10.164406 8.770495 8.083347 2.467759 5.652825 42 H 4.225835 2.513979 2.056876 4.698200 11.861619 43 H 4.012985 3.256420 2.080157 4.492623 11.708750 11 12 13 14 15 11 C 0.000000 12 C 2.090674 0.000000 13 C 3.470270 2.524658 0.000000 14 C 4.265221 3.237016 1.549568 0.000000 15 C 3.971292 3.625594 2.531564 1.563994 0.000000 16 C 4.035783 3.728043 3.534520 2.559539 1.395115 17 C 4.379576 4.642016 4.656814 3.834437 2.402407 18 C 4.702546 5.383361 5.031650 4.369086 2.807648 19 C 4.599998 5.264916 4.351686 3.840300 2.401358 20 C 4.240926 4.469764 3.112794 2.581426 1.396139 21 C 5.620789 4.628629 2.494527 1.475352 2.480470 22 C 6.771037 5.485468 3.512264 2.568456 3.711366 23 C 8.741635 7.107180 5.515183 4.732365 5.970043 24 C 8.946475 7.549641 5.587961 4.790220 5.885990 25 C 10.301555 8.968434 6.902741 6.154946 7.165516 26 C 11.400442 9.922525 8.004237 7.286058 8.374141 27 C 12.665444 11.245617 9.242635 8.547173 9.577236 28 C 12.944144 11.704000 9.525261 8.840855 9.741180 29 C 11.993042 10.913280 8.625326 7.939733 8.728581 30 C 10.653064 9.546861 7.287231 6.567432 7.394481 31 C 14.311832 13.106198 10.893577 10.231066 11.093855 32 H 1.081589 3.134277 4.457740 5.214451 4.709365 33 H 3.151662 1.080282 2.852211 3.361873 4.054134 34 H 4.264596 3.529331 3.768457 2.770092 2.168026 35 H 5.422087 6.302465 6.094571 5.456016 3.893535 36 H 5.914394 5.261173 2.948437 2.194928 2.701738 37 H 9.562589 7.814757 6.412578 5.679274 6.938124 38 H 11.361382 9.740982 8.028659 7.322651 8.497627 39 H 13.526248 12.021019 10.112610 9.431844 10.507019 40 H 12.393890 11.466553 9.096243 8.439896 9.104269 41 H 9.959852 9.019673 6.675534 5.961177 6.657329 42 H 3.765232 3.346498 1.088665 2.184172 2.842513 43 H 4.138373 2.788955 1.092873 2.152660 3.467738 16 17 18 19 20 16 C 0.000000 17 C 1.388545 0.000000 18 C 2.434794 1.399203 0.000000 19 C 2.765082 2.371491 1.374790 0.000000 20 C 2.401124 2.745318 2.397092 1.366681 0.000000 21 C 3.602228 4.769001 5.099231 4.364258 3.067649 22 C 4.621014 5.845670 6.300972 5.654961 4.406601 23 C 6.630492 7.903038 8.538461 8.023092 6.808210 24 C 6.731109 7.906894 8.326670 7.654487 6.465452 25 C 8.049276 9.155020 9.467891 8.729994 7.594434 26 C 9.175277 10.322348 10.728512 10.051017 8.903224 27 C 10.412735 11.509558 11.833922 11.109215 10.001928 28 C 10.662582 11.665614 11.827910 11.013928 9.975751 29 C 9.715879 10.651351 10.701212 9.826020 8.830571 30 C 8.380890 9.361523 9.471734 8.619965 7.571531 31 C 12.024895 12.989034 13.096117 12.259164 11.262129 32 H 4.672049 4.718109 4.859027 4.850428 4.766411 33 H 4.092962 5.165739 6.068369 5.995341 5.100700 34 H 1.083292 2.136089 3.404520 3.847074 3.396031 35 H 3.405606 2.149517 1.088632 2.173685 3.398459 36 H 3.975097 4.926600 4.955435 4.002518 2.760741 37 H 7.503922 8.788653 9.501058 9.046210 7.840516 38 H 9.202285 10.410023 10.946975 10.355825 9.176974 39 H 11.294233 12.417274 12.801578 12.114603 10.995398 40 H 10.135252 10.977585 10.893526 9.958952 9.045923 41 H 7.707564 8.615379 8.613836 7.700049 6.693294 42 H 4.053101 4.996761 5.072307 4.143031 2.914675 43 H 4.386272 5.604978 6.080384 5.422337 4.149293 21 22 23 24 25 21 C 0.000000 22 C 1.381467 0.000000 23 C 3.797605 2.433401 0.000000 24 C 3.531626 2.225367 1.399476 0.000000 25 C 4.805407 3.600750 2.542669 1.465634 0.000000 26 C 6.023196 4.726393 3.003079 2.502496 1.402946 27 C 7.222738 5.983504 4.386582 3.771047 2.422826 28 C 7.424234 6.333592 5.207322 4.264741 2.799242 29 C 6.479738 5.549250 4.962201 3.755536 2.423125 30 C 5.114321 4.166730 3.791664 2.479819 1.403954 31 C 8.799782 7.742448 6.605548 5.688887 4.223398 32 H 6.536774 7.743269 9.778334 9.933833 11.268414 33 H 4.656325 5.263764 6.565971 7.186025 8.625535 34 H 3.886793 4.673315 6.389235 6.709728 8.087528 35 H 6.148713 7.328032 9.541556 9.300387 10.396675 36 H 1.084947 2.083236 4.461531 3.868867 4.922898 37 H 4.844543 3.497034 1.081475 2.233981 2.928183 38 H 6.199139 4.836048 2.689282 2.736662 2.165825 39 H 8.156877 6.872027 5.039029 4.647219 3.406775 40 H 6.964859 6.193775 5.910677 4.625733 3.407822 41 H 4.485917 3.778518 4.069789 2.670872 2.148927 42 H 2.692466 3.817721 5.955447 5.787109 6.973440 43 H 2.782943 3.411647 5.038871 5.260811 6.574138 26 27 28 29 30 26 C 0.000000 27 C 1.383968 0.000000 28 C 2.411902 1.403943 0.000000 29 C 2.791529 2.430579 1.404084 0.000000 30 C 2.418266 2.791414 2.411564 1.383359 0.000000 31 C 3.712898 2.448968 1.424157 2.450858 3.713634 32 H 12.400910 13.648811 13.876617 12.879764 11.554188 33 H 9.464212 10.815589 11.391263 10.711652 9.346541 34 H 9.099613 10.388997 10.776482 9.942839 8.589952 35 H 11.661789 12.733008 12.678360 11.528648 10.340934 36 H 6.251976 7.325710 7.320309 6.226362 4.926507 37 H 2.862161 4.192693 5.249704 5.292512 4.309860 38 H 1.085136 2.130053 3.389016 3.876598 3.408288 39 H 2.146783 1.084432 2.159231 3.412360 3.875826 40 H 3.876271 3.412309 2.159097 1.084765 2.146982 41 H 3.396643 3.875601 3.398748 2.145884 1.084281 42 H 8.157753 9.309320 9.443080 8.444905 7.161670 43 H 7.556849 8.812570 9.203221 8.420426 7.098770 31 32 33 34 35 31 C 0.000000 32 H 15.230063 0.000000 33 H 12.803924 4.167248 0.000000 34 H 12.164074 4.985741 3.642217 0.000000 35 H 13.912960 5.395391 7.015885 4.279344 0.000000 36 H 8.634022 6.730083 5.458690 4.500070 5.950109 37 H 6.574569 10.616996 7.165524 7.157539 10.497085 38 H 4.576977 12.393729 9.177374 9.001271 11.905083 39 H 2.671319 14.529905 11.524241 11.203040 13.706222 40 H 2.673595 13.228683 11.352020 10.461963 11.666343 41 H 4.593705 10.813122 8.931589 8.031072 9.462053 42 H 10.762046 4.610139 3.837435 4.515399 6.096075 43 H 10.574441 5.169367 2.770911 4.420211 7.151091 36 37 38 39 40 36 H 0.000000 37 H 5.540011 0.000000 38 H 6.601644 2.178773 0.000000 39 H 8.326678 4.631981 2.453969 0.000000 40 H 6.553515 6.320440 4.961309 4.306658 0.000000 41 H 4.117437 4.798895 4.300770 4.960029 2.480184 42 H 2.736697 6.912345 8.312626 10.231012 8.803470 43 H 3.398458 5.843178 7.491709 9.619660 8.976907 41 42 43 41 H 0.000000 42 H 6.449084 0.000000 43 H 6.618697 1.780822 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): 0.3427465 0.0570261 0.0543465 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 2808.8714657430 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-20331.chk" B after Tr= -0.052948 0.019549 -0.011095 Rot= 0.999999 -0.000282 -0.000228 0.001564 Ang= -0.18 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= 37086768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 617. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1729 551. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 617. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2495 1732. Error on total polarization charges = 0.00978 SCF Done: E(RM06L) = -1754.61723688 A.U. after 18 cycles NFock= 18 Conv=0.99D-08 -V/T= 2.0065 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 0.000205715 0.001465879 0.001825642 2 9 -0.001049191 -0.000908448 -0.001158011 3 9 0.001159277 0.001376042 0.002593711 4 8 -0.000270487 0.002195954 0.000527739 5 1 0.000391052 -0.000060362 0.000160696 6 7 0.000580264 -0.001036546 -0.001012595 7 7 0.000025768 0.001402469 0.001234954 8 7 -0.000111718 0.000704883 -0.002930134 9 7 -0.000235846 -0.000486268 0.001650006 10 7 -0.000029175 -0.000103249 0.000126617 11 6 -0.000559958 -0.001421238 0.002047511 12 6 -0.000144869 0.000531859 0.000208872 13 6 0.000688288 0.000028516 0.001419459 14 6 -0.000575222 -0.002372247 -0.001604789 15 6 0.001512707 0.000624323 0.001964437 16 6 -0.000168370 -0.000414114 -0.000752666 17 6 0.001081132 0.002520771 0.000927628 18 6 -0.000699174 -0.004229687 -0.000120365 19 6 0.001230346 0.005855073 0.000618348 20 6 -0.003167207 -0.005295237 -0.002997760 21 6 0.000025152 0.000205537 0.000159475 22 6 0.000169473 -0.001385523 -0.001890894 23 6 -0.000133317 -0.001596726 -0.002118120 24 6 0.000109406 0.002536903 0.000228663 25 6 -0.000016304 0.000062369 0.000253978 26 6 0.000149656 -0.000239807 -0.000536711 27 6 -0.000155451 0.000425689 0.000571106 28 6 0.000120685 -0.000654292 -0.000292166 29 6 -0.000148469 0.000373062 0.000443111 30 6 0.000183635 -0.000692209 -0.000556754 31 6 -0.000022427 0.000375190 0.000000975 32 1 -0.000104520 -0.000061813 0.000226539 33 1 -0.000081336 -0.000000484 -0.000176637 34 1 -0.000227056 0.000170600 -0.000191772 35 1 -0.000056418 -0.000023160 -0.000188062 36 1 0.000329074 0.000523929 -0.000388328 37 1 -0.000061482 -0.000058250 0.000019913 38 1 -0.000027277 0.000069002 0.000053534 39 1 -0.000004875 0.000030929 -0.000031027 40 1 0.000002932 -0.000081996 -0.000020185 41 1 -0.000025239 0.000124797 0.000000892 42 1 -0.000081470 -0.000443153 -0.000149081 43 1 0.000192297 -0.000038967 -0.000147750 ------------------------------------------------------------------- Cartesian Forces: Max 0.005855073 RMS 0.001246625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003403925 RMS 0.000633733 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 Update second derivatives using D2CorX and points 1 2 DE= -6.63D-04 DEPred=-6.52D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 5.0454D-01 4.7162D-01 Trust test= 1.02D+00 RLast= 1.57D-01 DXMaxT set to 4.72D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00331 0.01085 0.01162 0.01220 Eigenvalues --- 0.01372 0.01395 0.01499 0.01566 0.01693 Eigenvalues --- 0.01753 0.01760 0.01800 0.01829 0.01919 Eigenvalues --- 0.02009 0.02044 0.02050 0.02100 0.02122 Eigenvalues --- 0.02131 0.02162 0.02167 0.02172 0.02172 Eigenvalues --- 0.02184 0.02209 0.02212 0.02216 0.02252 Eigenvalues --- 0.02283 0.02303 0.02382 0.02432 0.02451 Eigenvalues --- 0.02476 0.02539 0.04410 0.05506 0.05545 Eigenvalues --- 0.06995 0.07339 0.09311 0.12720 0.13658 Eigenvalues --- 0.15977 0.15990 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16104 Eigenvalues --- 0.16659 0.17277 0.18301 0.22001 0.22004 Eigenvalues --- 0.22086 0.22969 0.23477 0.23481 0.23648 Eigenvalues --- 0.23743 0.24072 0.24478 0.24759 0.24894 Eigenvalues --- 0.24966 0.24979 0.24985 0.24998 0.24999 Eigenvalues --- 0.25000 0.26378 0.26507 0.27744 0.27922 Eigenvalues --- 0.33903 0.34219 0.34727 0.34828 0.35030 Eigenvalues --- 0.35100 0.35136 0.35157 0.35192 0.35337 Eigenvalues --- 0.35428 0.35594 0.35608 0.35811 0.36265 Eigenvalues --- 0.39531 0.41409 0.41591 0.42046 0.42280 Eigenvalues --- 0.42674 0.43563 0.44180 0.45133 0.45190 Eigenvalues --- 0.46111 0.46540 0.46667 0.46994 0.48259 Eigenvalues --- 0.48453 0.48916 0.50526 0.51271 0.51858 Eigenvalues --- 0.53131 0.53453 0.53715 0.55103 0.56121 Eigenvalues --- 0.58534 0.62400 1.22427 RFO step: Lambda=-1.48275638D-03 EMin= 2.28414807D-03 Quartic linear search produced a step of 0.04583. Iteration 1 RMS(Cart)= 0.10353042 RMS(Int)= 0.00564487 Iteration 2 RMS(Cart)= 0.00990728 RMS(Int)= 0.00005924 Iteration 3 RMS(Cart)= 0.00008241 RMS(Int)= 0.00004553 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38264 -0.00109 -0.00032 -0.01254 -0.01286 3.36978 R2 3.20067 -0.00153 -0.00061 -0.02057 -0.02118 3.17948 R3 2.54634 0.00180 0.00035 0.01239 0.01274 2.55907 R4 2.57975 0.00301 0.00037 0.01584 0.01621 2.59596 R5 1.82814 -0.00037 -0.00032 -0.00905 -0.00937 1.81877 R6 2.68452 -0.00218 -0.00016 -0.00976 -0.00992 2.67460 R7 2.57213 -0.00001 0.00004 0.00112 0.00115 2.57328 R8 2.49825 -0.00060 0.00034 0.00766 0.00800 2.50624 R9 2.57667 -0.00151 0.00008 -0.00112 -0.00103 2.57563 R10 2.50278 0.00022 0.00003 0.00128 0.00131 2.50409 R11 2.55269 0.00004 -0.00025 -0.00652 -0.00677 2.54592 R12 2.72544 0.00025 0.00021 0.00617 0.00638 2.73183 R13 2.53491 0.00138 0.00007 0.00464 0.00472 2.53963 R14 2.54224 -0.00079 -0.00013 -0.00484 -0.00497 2.53727 R15 2.20887 0.00009 0.00004 0.00109 0.00113 2.21000 R16 2.04391 -0.00024 -0.00014 -0.00435 -0.00449 2.03942 R17 2.04144 -0.00008 -0.00023 -0.00612 -0.00635 2.03509 R18 2.92826 0.00023 0.00006 0.00252 0.00258 2.93084 R19 2.05728 -0.00047 -0.00019 -0.00648 -0.00667 2.05061 R20 2.06523 0.00002 -0.00029 -0.00749 -0.00779 2.05744 R21 2.95552 -0.00044 0.00011 0.00098 0.00109 2.95661 R22 2.78801 -0.00028 -0.00000 -0.00098 -0.00098 2.78703 R23 2.63638 0.00057 -0.00009 -0.00111 -0.00124 2.63515 R24 2.63832 -0.00108 0.00007 -0.00067 -0.00054 2.63778 R25 2.62397 -0.00009 -0.00004 -0.00134 -0.00147 2.62250 R26 2.04713 -0.00017 -0.00018 -0.00507 -0.00525 2.04187 R27 2.64411 -0.00132 0.00005 -0.00184 -0.00184 2.64227 R28 2.59798 0.00246 0.00043 0.01657 0.01704 2.61502 R29 2.05722 0.00016 -0.00012 -0.00262 -0.00274 2.05448 R30 2.58265 0.00134 0.00017 0.00732 0.00758 2.59023 R31 2.61059 -0.00030 -0.00014 -0.00434 -0.00448 2.60611 R32 2.05025 0.00046 -0.00014 -0.00219 -0.00233 2.04792 R33 2.64463 0.00139 0.00029 0.01066 0.01095 2.65557 R34 2.04369 0.00006 -0.00020 -0.00498 -0.00518 2.03852 R35 2.76965 -0.00011 -0.00000 -0.00044 -0.00044 2.76920 R36 2.65118 -0.00000 0.00005 0.00129 0.00134 2.65252 R37 2.65309 -0.00041 0.00009 0.00128 0.00137 2.65446 R38 2.61532 0.00048 -0.00005 -0.00022 -0.00027 2.61505 R39 2.05061 -0.00008 -0.00027 -0.00731 -0.00758 2.04303 R40 2.65307 -0.00032 0.00006 0.00074 0.00080 2.65387 R41 2.04928 -0.00004 -0.00023 -0.00611 -0.00634 2.04294 R42 2.65333 0.00000 0.00005 0.00138 0.00143 2.65477 R43 2.69127 0.00022 -0.00011 -0.00223 -0.00234 2.68893 R44 2.61417 0.00042 -0.00009 -0.00133 -0.00141 2.61275 R45 2.04991 -0.00009 -0.00022 -0.00583 -0.00604 2.04386 R46 2.04899 0.00007 -0.00022 -0.00537 -0.00559 2.04341 A1 1.54582 0.00060 -0.00001 0.00214 0.00211 1.54793 A2 1.89322 0.00022 0.00068 0.01884 0.01952 1.91273 A3 1.78658 -0.00150 0.00029 0.00081 0.00109 1.78767 A4 1.77976 -0.00169 0.00038 0.00184 0.00223 1.78199 A5 1.91215 0.00114 -0.00007 0.00273 0.00264 1.91479 A6 2.10484 -0.00039 0.00039 0.00872 0.00908 2.11392 A7 2.25710 -0.00074 -0.00025 -0.00942 -0.00973 2.24737 A8 1.95208 0.00012 -0.00025 -0.00549 -0.00574 1.94634 A9 2.01669 0.00181 -0.00047 -0.00335 -0.00383 2.01286 A10 2.14894 -0.00084 0.00025 0.00232 0.00257 2.15150 A11 2.11751 -0.00096 0.00022 0.00100 0.00122 2.11873 A12 1.92944 0.00025 -0.00011 -0.00199 -0.00210 1.92735 A13 2.21946 -0.00027 0.00023 0.00453 0.00475 2.22421 A14 2.13427 0.00002 -0.00012 -0.00257 -0.00270 2.13156 A15 1.94735 -0.00073 -0.00017 -0.00846 -0.00863 1.93872 A16 1.88331 0.00012 0.00027 0.00555 0.00584 1.88915 A17 1.91125 0.00012 -0.00013 -0.00297 -0.00311 1.90814 A18 1.92944 0.00023 0.00019 0.00571 0.00591 1.93535 A19 1.88241 0.00037 -0.00002 0.00270 0.00264 1.88505 A20 1.91000 -0.00010 -0.00014 -0.00265 -0.00279 1.90721 A21 1.81608 -0.00030 -0.00005 -0.00095 -0.00098 1.81510 A22 1.94096 0.00030 0.00025 0.01137 0.01161 1.95257 A23 1.95840 0.00044 0.00035 0.01174 0.01208 1.97048 A24 1.89882 0.00069 0.00004 0.00488 0.00478 1.90360 A25 1.93879 -0.00030 -0.00051 -0.01743 -0.01795 1.92084 A26 1.90873 -0.00077 -0.00009 -0.00936 -0.00953 1.89919 A27 2.08828 0.00124 -0.00011 0.00312 0.00293 2.09121 A28 2.11700 -0.00065 0.00033 0.00622 0.00645 2.12345 A29 2.07145 -0.00057 -0.00018 -0.00705 -0.00727 2.06418 A30 2.08251 -0.00036 -0.00020 -0.00791 -0.00828 2.07423 A31 2.12102 0.00048 -0.00004 0.00227 0.00221 2.12323 A32 2.07800 -0.00012 0.00029 0.00676 0.00704 2.08504 A33 2.06867 -0.00025 -0.00020 -0.00621 -0.00638 2.06229 A34 2.08971 -0.00035 0.00007 0.00027 0.00036 2.09007 A35 2.12424 0.00060 0.00016 0.00632 0.00635 2.13058 A36 2.05067 0.00129 0.00052 0.01987 0.02039 2.07107 A37 2.07716 -0.00075 -0.00028 -0.01132 -0.01163 2.06553 A38 2.15453 -0.00054 -0.00021 -0.00821 -0.00845 2.14608 A39 2.12832 -0.00340 -0.00122 -0.04560 -0.04658 2.08174 A40 2.06586 -0.00159 -0.00033 -0.01497 -0.01554 2.05032 A41 2.10843 -0.00083 -0.00059 -0.01830 -0.01913 2.08930 A42 2.10698 0.00246 0.00093 0.03511 0.03605 2.14303 A43 2.23472 0.00011 0.00002 0.00094 0.00094 2.23565 A44 2.04574 -0.00059 -0.00004 -0.00499 -0.00505 2.04069 A45 2.00252 0.00048 0.00002 0.00385 0.00386 2.00637 A46 1.96891 -0.00035 0.00020 0.00397 0.00415 1.97306 A47 2.18393 0.00006 0.00002 0.00062 0.00063 2.18456 A48 2.12881 0.00028 -0.00024 -0.00517 -0.00543 2.12338 A49 1.95261 0.00006 0.00009 0.00234 0.00239 1.95499 A50 2.09691 -0.00003 -0.00016 -0.00412 -0.00429 2.09262 A51 2.23358 -0.00002 0.00007 0.00194 0.00200 2.23558 A52 2.00501 -0.00041 -0.00004 -0.00269 -0.00274 2.00227 A53 2.09485 0.00059 0.00018 0.00729 0.00748 2.10232 A54 2.18333 -0.00018 -0.00015 -0.00460 -0.00474 2.17859 A55 2.11984 0.00005 -0.00024 -0.00598 -0.00622 2.11362 A56 2.08674 -0.00014 0.00008 0.00147 0.00155 2.08829 A57 2.07660 0.00008 0.00016 0.00450 0.00466 2.08127 A58 2.10778 -0.00005 -0.00010 -0.00291 -0.00302 2.10476 A59 2.10300 0.00007 0.00016 0.00450 0.00466 2.10766 A60 2.07240 -0.00002 -0.00005 -0.00159 -0.00164 2.07076 A61 2.09078 -0.00006 -0.00012 -0.00332 -0.00344 2.08735 A62 2.10075 0.00003 -0.00011 -0.00270 -0.00281 2.09794 A63 2.09165 0.00003 0.00023 0.00602 0.00624 2.09789 A64 2.09262 0.00008 0.00028 0.00759 0.00787 2.10050 A65 2.09403 0.00007 -0.00010 -0.00241 -0.00252 2.09151 A66 2.09653 -0.00015 -0.00018 -0.00518 -0.00536 2.09118 A67 2.09088 -0.00005 -0.00021 -0.00567 -0.00588 2.08500 A68 2.09077 0.00003 0.00024 0.00629 0.00653 2.09730 A69 2.10153 0.00002 -0.00003 -0.00063 -0.00065 2.10088 A70 2.10770 -0.00001 -0.00000 -0.00020 -0.00020 2.10750 A71 2.07510 0.00011 0.00023 0.00655 0.00678 2.08188 A72 2.10038 -0.00010 -0.00022 -0.00635 -0.00657 2.09380 A73 3.14505 -0.00032 0.00024 -0.01294 -0.01270 3.13235 A74 3.14208 -0.00002 0.00003 -0.00050 -0.00047 3.14161 D1 -0.02307 0.00034 -0.00048 0.01092 0.01047 -0.01260 D2 3.05975 0.00024 -0.00076 -0.00017 -0.00094 3.05880 D3 0.01434 -0.00036 0.00047 -0.01223 -0.01176 0.00258 D4 -3.14047 -0.00009 0.00026 -0.00068 -0.00045 -3.14092 D5 -2.99329 -0.00047 -0.00027 -0.01741 -0.01767 -3.01096 D6 -0.95193 0.00031 -0.00013 -0.00677 -0.00697 -0.95890 D7 1.19232 -0.00015 0.00019 -0.00206 -0.00181 1.19052 D8 0.00099 0.00017 -0.00017 0.00313 0.00298 0.00397 D9 3.13233 0.00009 -0.00018 -0.00071 -0.00089 3.13145 D10 -0.01063 -0.00015 0.00021 -0.00095 -0.00075 -0.01138 D11 3.13675 -0.00007 0.00033 0.00518 0.00549 -3.14094 D12 -0.01475 0.00001 0.00007 0.00295 0.00305 -0.01170 D13 -3.02484 0.00003 -0.00035 -0.01086 -0.01134 -3.03618 D14 0.00858 -0.00011 0.00006 -0.00387 -0.00382 0.00475 D15 -3.12297 -0.00003 0.00007 -0.00011 -0.00005 -3.12302 D16 0.01681 0.00012 -0.00019 -0.00132 -0.00152 0.01529 D17 -3.13024 0.00004 -0.00031 -0.00707 -0.00735 -3.13759 D18 3.01198 0.00015 0.00035 0.01597 0.01625 3.02823 D19 -0.13507 0.00007 0.00024 0.01023 0.01042 -0.12465 D20 1.71939 0.00003 0.00088 0.02374 0.02461 1.74400 D21 -0.40344 0.00013 0.00057 0.01822 0.01880 -0.38464 D22 -2.48109 0.00011 0.00066 0.01984 0.02052 -2.46057 D23 -1.26179 -0.00011 0.00033 0.00544 0.00576 -1.25604 D24 2.89856 -0.00001 0.00002 -0.00007 -0.00005 2.89850 D25 0.82091 -0.00003 0.00011 0.00155 0.00166 0.82258 D26 0.02539 -0.00021 0.00034 -0.00647 -0.00611 0.01928 D27 -3.05953 -0.00011 0.00061 0.00401 0.00463 -3.05490 D28 -0.01459 -0.00007 0.00003 -0.00306 -0.00301 -0.01760 D29 3.12926 0.00002 -0.00021 -0.00243 -0.00263 3.12663 D30 1.17823 0.00021 -0.00084 0.00716 0.00631 1.18454 D31 -0.89222 -0.00030 -0.00112 -0.00779 -0.00891 -0.90114 D32 -2.99419 0.00040 -0.00072 0.01147 0.01078 -2.98342 D33 -3.00905 0.00003 -0.00048 0.01242 0.01191 -2.99713 D34 1.20368 -0.00048 -0.00077 -0.00252 -0.00330 1.20038 D35 -0.89829 0.00022 -0.00037 0.01674 0.01639 -0.88190 D36 -0.92149 0.00026 -0.00056 0.01419 0.01362 -0.90787 D37 -2.99195 -0.00024 -0.00084 -0.00076 -0.00160 -2.99354 D38 1.18927 0.00045 -0.00044 0.01850 0.01809 1.20736 D39 -0.04836 -0.00061 0.00243 -0.15804 -0.15561 -0.20398 D40 -3.06650 -0.00079 0.00213 -0.17931 -0.17726 3.03943 D41 1.94183 -0.00041 0.00253 -0.15016 -0.14756 1.79427 D42 -1.07631 -0.00059 0.00223 -0.17143 -0.16921 -1.24551 D43 -2.22093 -0.00083 0.00187 -0.17423 -0.17231 -2.39324 D44 1.04412 -0.00101 0.00158 -0.19550 -0.19396 0.85016 D45 0.21522 -0.00017 -0.00049 -0.01548 -0.01600 0.19922 D46 -2.94998 -0.00021 -0.00082 -0.02628 -0.02711 -2.97709 D47 -1.80952 0.00013 -0.00032 -0.01047 -0.01070 -1.82022 D48 1.30846 0.00008 -0.00065 -0.02127 -0.02181 1.28665 D49 2.37757 -0.00004 0.00001 0.00051 0.00043 2.37800 D50 -0.78764 -0.00008 -0.00032 -0.01029 -0.01068 -0.79831 D51 -3.04043 0.00002 -0.00042 -0.01361 -0.01405 -3.05448 D52 0.03879 0.00000 0.00048 0.00767 0.00812 0.04691 D53 -0.01907 0.00019 -0.00009 0.00803 0.00781 -0.01126 D54 3.06015 0.00017 0.00081 0.02930 0.02998 3.09013 D55 -0.00510 -0.00054 0.00017 -0.01985 -0.01975 -0.02485 D56 3.07055 0.00018 0.00019 0.01096 0.01106 3.08161 D57 -3.02439 -0.00085 -0.00012 -0.04161 -0.04176 -3.06615 D58 0.05126 -0.00013 -0.00011 -0.01081 -0.01095 0.04031 D59 3.13887 0.00005 -0.00044 -0.00953 -0.00998 3.12889 D60 -0.03903 -0.00003 0.00025 0.00245 0.00265 -0.03639 D61 0.05810 0.00005 -0.00131 -0.03013 -0.03150 0.02660 D62 -3.11981 -0.00004 -0.00061 -0.01814 -0.01887 -3.13867 D63 -3.11421 -0.00016 0.00056 0.00403 0.00455 -3.10966 D64 0.06918 -0.00009 0.00001 -0.00430 -0.00429 0.06489 D65 0.06412 -0.00008 -0.00014 -0.00797 -0.00814 0.05599 D66 -3.03567 -0.00001 -0.00068 -0.01630 -0.01698 -3.05265 D67 -0.03156 0.00012 -0.00009 0.00482 0.00474 -0.02682 D68 3.06622 0.00004 0.00048 0.01351 0.01398 3.08020 D69 3.04838 0.00069 0.00024 0.03632 0.03647 3.08485 D70 -0.02565 -0.00002 0.00022 0.00457 0.00480 -0.02085 D71 0.03520 0.00012 -0.00029 -0.00249 -0.00280 0.03240 D72 3.11292 -0.00001 -0.00058 -0.01423 -0.01481 3.09810 D73 -3.08327 0.00017 0.00004 0.00818 0.00823 -3.07504 D74 -0.00556 0.00004 -0.00026 -0.00356 -0.00379 -0.00934 D75 -0.00341 0.00034 -0.00040 0.01176 0.01136 0.00795 D76 3.13579 0.00025 -0.00015 0.01112 0.01098 -3.13642 D77 -3.13050 0.00005 -0.00016 -0.00086 -0.00104 -3.13154 D78 0.00870 -0.00004 0.00009 -0.00150 -0.00142 0.00728 D79 -3.11267 -0.00001 0.00021 0.00450 0.00471 -3.10795 D80 0.02624 -0.00001 0.00012 0.00274 0.00286 0.02910 D81 0.03143 0.00009 -0.00006 0.00520 0.00513 0.03656 D82 -3.11285 0.00009 -0.00015 0.00343 0.00328 -3.10957 D83 3.14017 -0.00000 -0.00010 -0.00239 -0.00249 3.13768 D84 0.00211 0.00000 -0.00008 -0.00165 -0.00173 0.00038 D85 0.00125 -0.00001 -0.00001 -0.00063 -0.00064 0.00061 D86 -3.13681 -0.00000 0.00001 0.00011 0.00012 -3.13669 D87 -3.13995 -0.00001 0.00010 0.00211 0.00221 -3.13773 D88 0.00115 0.00000 0.00008 0.00204 0.00213 0.00327 D89 -0.00098 -0.00000 0.00002 0.00037 0.00038 -0.00060 D90 3.14012 0.00001 -0.00001 0.00030 0.00029 3.14041 D91 -0.00076 0.00001 -0.00001 0.00024 0.00023 -0.00053 D92 -3.14071 0.00000 0.00001 0.00049 0.00051 -3.14021 D93 3.13736 0.00001 -0.00003 -0.00047 -0.00050 3.13686 D94 -0.00259 -0.00000 -0.00001 -0.00022 -0.00023 -0.00282 D95 -0.00001 -0.00000 0.00002 0.00042 0.00044 0.00042 D96 -3.14047 -0.00000 0.00004 0.00077 0.00081 -3.13966 D97 3.13995 0.00000 -0.00000 0.00016 0.00016 3.14011 D98 -0.00050 0.00000 0.00001 0.00051 0.00053 0.00002 D99 0.00028 -0.00001 -0.00001 -0.00067 -0.00069 -0.00041 D100 -3.14085 -0.00001 0.00001 -0.00012 -0.00011 -3.14095 D101 3.14073 -0.00001 -0.00003 -0.00103 -0.00106 3.13967 D102 -0.00039 -0.00001 -0.00001 -0.00047 -0.00048 -0.00087 D103 0.00022 0.00001 -0.00000 0.00028 0.00027 0.00050 D104 -3.14086 -0.00000 0.00002 0.00034 0.00036 -3.14050 D105 3.14135 0.00001 -0.00003 -0.00028 -0.00031 3.14104 D106 0.00026 -0.00000 -0.00000 -0.00022 -0.00022 0.00004 Item Value Threshold Converged? Maximum Force 0.003404 0.000002 NO RMS Force 0.000634 0.000001 NO Maximum Displacement 0.730836 0.000006 NO RMS Displacement 0.107604 0.000004 NO Predicted change in Energy=-8.912432D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.136971 5.352608 7.774785 2 9 0 0.280085 7.408002 0.897198 3 9 0 2.504345 10.151809 5.048196 4 8 0 2.564757 5.909331 5.039901 5 1 0 1.625705 5.698550 5.048120 6 7 0 4.958068 6.144820 1.672980 7 7 0 4.814400 8.192265 2.643248 8 7 0 4.633967 7.206768 3.567324 9 7 0 1.748886 7.744731 8.769552 10 7 0 0.166634 9.105058 16.086990 11 6 0 5.007266 7.498228 1.531033 12 6 0 4.712000 6.002498 2.968405 13 6 0 4.258677 7.518257 4.928188 14 6 0 2.737769 7.309808 5.149055 15 6 0 1.949604 8.082689 4.040304 16 6 0 1.399876 7.384282 2.965806 17 6 0 0.796085 8.099319 1.941082 18 6 0 0.684477 9.492708 1.973618 19 6 0 1.253281 10.179631 3.031691 20 6 0 1.878651 9.476688 4.028475 21 6 0 2.341542 7.835895 6.468661 22 6 0 2.051072 7.126580 7.615136 23 6 0 1.779217 5.521131 9.410159 24 6 0 1.607499 6.867091 9.775789 25 6 0 1.294850 7.333181 11.129454 26 6 0 1.183596 6.431260 12.199224 27 6 0 0.892470 6.883426 13.474279 28 6 0 0.707728 8.257566 13.697557 29 6 0 0.816581 9.170271 12.635154 30 6 0 1.107877 8.705092 11.366152 31 6 0 0.410527 8.728311 15.007051 32 1 0 5.201887 7.988093 0.589303 33 1 0 4.594407 5.082198 3.515200 34 1 0 1.465660 6.308045 2.895837 35 1 0 0.126603 9.984529 1.180612 36 1 0 2.297026 8.913549 6.574086 37 1 0 1.706007 4.646604 10.037466 38 1 0 1.327183 5.370784 12.045582 39 1 0 0.809504 6.183330 14.293860 40 1 0 0.674311 10.227992 12.810568 41 1 0 1.194542 9.400515 10.542661 42 1 0 4.541966 8.545755 5.131934 43 1 0 4.791441 6.856746 5.609324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.414437 0.000000 3 F 5.531870 5.450376 0.000000 4 O 2.823568 4.962633 4.242916 0.000000 5 H 2.795671 4.686477 4.539111 0.962453 0.000000 6 N 6.768916 4.907239 5.785223 4.137578 4.763966 7 N 6.447089 4.921765 3.867809 4.002077 4.708481 8 N 5.232173 5.111394 3.924479 2.851921 3.676563 9 N 2.619623 8.015280 4.495913 4.236111 4.248657 10 N 9.330373 15.284719 11.332058 11.747419 11.644305 11 C 7.199078 4.770339 5.067203 4.560986 5.200356 12 C 5.491304 5.089913 5.139655 2.985033 3.734008 13 C 4.158701 5.664824 3.166652 2.338907 3.202852 14 C 3.329572 4.912040 2.853354 1.415339 1.960364 15 C 4.629773 3.622377 2.367455 2.470039 2.608586 16 C 5.272313 2.352368 3.635300 2.798981 2.688628 17 C 6.585932 1.354204 4.096954 4.186518 4.013184 18 C 7.273493 2.380800 3.633093 5.077217 4.973339 19 C 6.824808 3.631129 2.373231 4.897789 4.927958 20 C 5.577599 4.079187 1.373723 3.770909 3.921477 21 C 2.813276 5.955997 2.721706 2.408907 2.664320 22 C 1.783211 6.953149 3.993326 2.894374 2.968127 23 C 1.682509 8.847496 6.402789 4.457234 4.368344 24 C 2.564764 8.993553 5.826134 4.925676 4.869977 25 C 3.985679 10.282723 6.810964 6.381432 6.305879 26 C 4.652749 11.380076 8.168480 7.309988 7.202126 27 C 6.031286 12.602903 9.180378 8.653562 8.540593 28 C 6.749870 12.835647 9.034790 9.160665 9.066643 29 C 6.319902 11.881625 7.834149 8.448533 8.382757 30 C 5.019571 10.581430 6.630209 7.068255 7.016051 31 C 8.165883 14.172091 10.275661 10.579765 10.480287 32 H 8.244432 4.965425 5.642706 5.575260 6.157283 33 H 4.925057 5.556679 5.693804 2.669895 3.397489 34 H 5.016737 2.571002 4.526151 2.442129 2.242637 35 H 8.305383 2.596607 4.543110 6.119308 5.964439 36 H 3.761329 6.209813 1.976009 3.383892 3.621527 37 H 2.409128 9.654174 7.472446 5.225667 5.099668 38 H 4.346929 11.381262 8.556128 7.134508 7.011492 39 H 6.704521 13.462936 10.203117 9.422937 9.294348 40 H 7.160157 12.248924 7.975540 9.088888 9.037510 41 H 4.993482 9.891476 5.698173 6.659297 6.639310 42 H 4.792166 6.114826 2.595827 3.296749 4.076540 43 H 3.741372 6.546782 4.050076 2.485952 3.417346 6 7 8 9 10 6 N 0.000000 7 N 2.270262 0.000000 8 N 2.195749 1.362966 0.000000 9 N 7.951094 6.865076 5.972962 0.000000 10 N 15.475288 14.253741 13.427681 7.609133 0.000000 11 C 1.361720 1.325107 2.090642 7.941912 15.423667 12 C 1.326247 2.216143 1.347242 6.743050 14.226156 13 C 3.601646 2.446234 1.445620 4.594173 11.990898 14 C 4.286027 3.371972 2.471448 3.778233 11.378580 15 C 4.290737 3.189174 2.862997 4.745555 12.220755 16 C 3.983516 3.523614 3.294340 5.825392 13.290877 17 C 4.605872 4.080261 4.262704 6.903736 14.195578 18 C 5.437124 4.381303 4.833620 7.097402 14.128188 19 C 5.643691 4.096594 4.533635 6.252792 13.144441 20 C 5.111996 3.491019 3.599577 5.049191 12.185110 21 C 5.718786 4.569006 3.750836 2.377740 9.942497 22 C 6.687578 5.787170 4.802349 1.343914 8.901562 23 C 8.387969 7.882790 6.717864 2.314237 7.747582 24 C 8.797926 7.931799 6.915195 1.342667 6.849515 25 C 10.210596 9.227185 8.267496 2.438167 5.384198 26 C 11.186175 10.373069 9.328246 3.715832 4.826814 27 C 12.503811 11.593353 10.594862 4.858986 3.505531 28 C 12.927473 11.792657 10.915180 5.062830 2.592376 29 C 12.102666 10.806352 10.032613 4.224244 3.513098 30 C 10.739486 9.491594 8.689074 2.841745 4.830344 31 C 14.323128 13.135641 12.289015 6.454845 1.169483 32 H 2.152083 2.100124 3.130752 8.882506 16.333392 33 H 2.157589 3.237470 2.125578 6.541734 13.922589 34 H 3.703908 3.850732 3.361065 6.053496 13.546855 35 H 6.191029 5.227519 5.807639 8.077159 14.932353 36 H 6.226383 4.723231 4.173130 2.546892 9.750415 37 H 9.098637 8.769736 7.549181 3.347810 7.670999 38 H 11.016957 10.417549 9.283670 4.067657 5.623580 39 H 13.285281 12.482458 11.433832 5.817077 3.487850 40 H 12.612246 11.165076 10.499725 4.863241 3.500522 41 H 10.170297 8.772911 8.080687 2.488541 5.646545 42 H 4.231075 2.528386 2.061396 4.655663 11.809725 43 H 4.003675 3.252960 2.077759 4.475790 11.671556 11 12 13 14 15 11 C 0.000000 12 C 2.095335 0.000000 13 C 3.478714 2.518685 0.000000 14 C 4.275068 3.218988 1.550934 0.000000 15 C 3.998417 3.620359 2.537467 1.564569 0.000000 16 C 3.883919 3.588802 3.470106 2.561655 1.394460 17 C 4.273582 4.559215 4.609770 3.832043 2.395333 18 C 4.781248 5.421449 5.040123 4.366286 2.803549 19 C 4.851216 5.423576 4.439822 3.863006 2.428854 20 C 4.465395 4.606691 3.210834 2.586339 1.395853 21 C 5.621413 4.607842 2.479791 1.474830 2.472133 22 C 6.774475 5.471398 3.499517 2.566453 3.701873 23 C 8.741273 7.094302 5.497664 4.719661 5.951971 24 C 8.940512 7.531661 5.563452 4.783323 5.872861 25 C 10.292665 8.947086 6.875626 6.152051 7.158667 26 C 11.382846 9.891485 7.969044 7.272701 8.359543 27 C 12.647160 11.213306 9.207065 8.537932 9.568471 28 C 12.926211 11.671942 9.489871 8.837205 9.738345 29 C 11.985786 10.892892 8.600843 7.949463 8.737163 30 C 10.648536 9.529736 7.265226 6.576903 7.400266 31 C 14.291472 13.071408 10.856149 10.227819 11.093021 32 H 1.079213 3.137309 4.465010 5.227168 4.742964 33 H 3.153502 1.076924 2.836130 3.328489 4.034064 34 H 3.977712 3.261494 3.660055 2.774668 2.166418 35 H 5.488657 6.330769 6.099250 5.451684 3.888208 36 H 5.897535 5.225634 2.916144 2.190194 2.689067 37 H 9.559785 7.800389 6.392749 5.661603 6.916066 38 H 11.341287 9.708305 7.991408 7.301483 8.475041 39 H 13.499626 11.980321 10.069491 9.413533 10.490128 40 H 12.387656 11.446655 9.073162 8.454137 9.118455 41 H 9.968200 9.016008 6.667394 5.986952 6.677382 42 H 3.778930 3.343341 1.085135 2.187004 2.850689 43 H 4.134071 2.776780 1.088752 2.152832 3.469986 16 17 18 19 20 16 C 0.000000 17 C 1.387769 0.000000 18 C 2.437558 1.398230 0.000000 19 C 2.799965 2.392938 1.383807 0.000000 20 C 2.395131 2.725125 2.376709 1.370691 0.000000 21 C 3.655227 4.791326 5.069152 4.300020 2.976740 22 C 4.701780 5.892038 6.268402 5.564671 4.291489 23 C 6.718997 7.962457 8.501413 7.916002 6.679734 24 C 6.832749 7.972416 8.283701 7.522051 6.317843 25 C 8.164483 9.233738 9.426847 8.583575 7.440386 26 C 9.284989 10.400099 10.685719 9.904484 8.747507 27 C 10.532631 11.597514 11.794779 10.956404 9.844835 28 C 10.789447 11.757872 11.788845 10.851390 9.815726 29 C 9.850191 10.747583 10.667228 9.666230 8.677374 30 C 8.508561 9.449662 9.435004 8.465143 7.418286 31 C 12.156348 13.086781 13.058703 12.092386 11.101558 32 H 4.524118 4.609856 4.958547 5.134159 5.008763 33 H 3.975734 5.099816 6.092342 6.113978 5.191370 34 H 1.080514 2.137417 3.406290 3.879786 3.390240 35 H 3.401385 2.140218 1.087184 2.175767 3.381996 36 H 4.020350 4.937664 4.909180 3.903963 2.640512 37 H 7.589267 8.848765 9.463292 8.938693 7.711517 38 H 9.300634 10.479881 10.901733 10.216687 9.024222 39 H 11.406823 12.500493 12.757585 11.958420 10.833624 40 H 10.272899 11.076634 10.861871 9.796121 8.896070 41 H 7.843219 8.708562 8.584705 7.551499 6.550453 42 H 3.989218 4.940897 5.074633 4.230368 3.029439 43 H 4.332343 5.564429 6.085541 5.495847 4.224633 21 22 23 24 25 21 C 0.000000 22 C 1.379096 0.000000 23 C 3.785069 2.423526 0.000000 24 C 3.523421 2.220926 1.405268 0.000000 25 C 4.803256 3.600693 2.544427 1.465400 0.000000 26 C 6.012752 4.716974 2.993657 2.498535 1.403655 27 C 7.217041 5.977545 4.377126 3.767009 2.421238 28 C 7.423213 6.330841 5.197879 4.257144 2.791837 29 C 6.490893 5.558887 4.964220 3.755816 2.422968 30 C 5.124729 4.177492 3.796605 2.481355 1.404680 31 C 8.799393 7.739337 6.594278 5.680051 4.214757 32 H 6.540000 7.748043 9.777938 9.928132 11.260046 33 H 4.623980 5.239993 6.547404 7.162572 8.598306 34 H 3.983286 4.825400 6.569166 6.904085 8.298947 35 H 6.122585 7.298942 9.506760 9.262210 10.362138 36 H 1.083712 2.082675 4.451958 3.861908 4.924763 37 H 4.828235 3.483824 1.078736 2.238021 2.929024 38 H 6.181241 4.820341 2.678132 2.733033 2.165950 39 H 8.143208 6.858321 5.022886 4.638673 3.401644 40 H 6.980084 6.205381 5.910849 4.623460 3.404577 41 H 4.512330 3.804581 4.083384 2.678968 2.151339 42 H 2.670694 3.792743 5.923204 5.744075 6.927073 43 H 2.774744 3.406716 5.030279 5.243760 6.551715 26 27 28 29 30 26 C 0.000000 27 C 1.383826 0.000000 28 C 2.409740 1.404366 0.000000 29 C 2.797663 2.437119 1.404841 0.000000 30 C 2.422820 2.794471 2.407457 1.382610 0.000000 31 C 3.709174 2.446479 1.422920 2.446651 3.707153 32 H 12.383887 13.631360 13.859885 12.873654 11.550562 33 H 9.426870 10.776456 11.352076 10.684469 9.323020 34 H 9.308477 10.609573 11.002375 10.171919 8.810226 35 H 11.625522 12.701875 12.648874 11.504156 10.312375 36 H 6.248492 7.328495 7.328029 6.244531 4.941803 37 H 2.851509 4.180538 5.237545 5.291750 4.312133 38 H 1.081125 2.125614 3.383232 3.878712 3.409887 39 H 2.142175 1.081078 2.160646 3.416602 3.875537 40 H 3.879212 3.416757 2.161121 1.081566 2.143255 41 H 3.400118 3.875741 3.390677 2.138783 1.081324 42 H 8.105327 9.256181 9.389054 8.400406 7.119258 43 H 7.524916 8.778394 9.168343 8.397273 7.079978 31 32 33 34 35 31 C 0.000000 32 H 15.211065 0.000000 33 H 12.761725 4.168229 0.000000 34 H 12.395664 4.701282 3.416924 0.000000 35 H 13.886292 5.485792 7.031673 4.272189 0.000000 36 H 8.643383 6.716570 5.414240 4.583594 5.911624 37 H 6.560135 10.613883 7.146506 7.336281 10.460966 38 H 4.569852 12.373762 9.139226 9.198667 11.864890 39 H 2.672967 14.503968 11.476824 11.417575 13.670140 40 H 2.672669 13.224047 11.324761 10.690842 11.645391 41 H 4.582282 10.822342 8.921444 8.252927 9.440844 42 H 10.706075 4.624065 3.822670 4.412610 6.097412 43 H 10.536243 5.162270 2.751945 4.327228 7.152428 36 37 38 39 40 36 H 0.000000 37 H 5.527306 0.000000 38 H 6.590072 2.168058 0.000000 39 H 8.322362 4.613256 2.446012 0.000000 40 H 6.576828 6.317150 4.960233 4.310188 0.000000 41 H 4.147553 4.807961 4.302918 4.956816 2.469567 42 H 2.693479 6.878247 8.259165 10.171195 8.760713 43 H 3.373916 5.832072 7.458859 9.577602 8.953992 41 42 43 41 H 0.000000 42 H 6.419644 0.000000 43 H 6.614096 1.772821 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): 0.3497679 0.0572761 0.0542302 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 2810.4154790312 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-20331.chk" B after Tr= 0.036006 -0.008447 0.003954 Rot= 0.999998 -0.000177 0.000031 -0.001795 Ang= -0.21 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 3.77D-15 for 71. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1266 285. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1496. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2577 1218. EnCoef did 100 forward-backward iterations Restarting incremental Fock formation. Error on total polarization charges = 0.00975 SCF Done: E(RM06L) = -1754.61502903 A.U. after 25 cycles NFock= 25 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 0.000398760 -0.000615966 -0.002303430 2 9 -0.000268746 0.001513650 0.001573255 3 9 0.003657430 0.005325107 -0.003554232 4 8 0.004402124 0.000847820 -0.000379937 5 1 -0.004905432 0.000569417 -0.001066527 6 7 -0.000279112 -0.001661361 0.001273867 7 7 -0.000860592 0.003138604 0.001815865 8 7 0.000894707 0.002878108 -0.000734658 9 7 -0.000365681 -0.001759148 0.001746250 10 7 0.000254171 -0.000016737 -0.001283840 11 6 -0.000875096 -0.004121018 0.006141736 12 6 0.001795247 0.001678003 -0.005998943 13 6 -0.001880974 -0.000634342 -0.004568431 14 6 -0.002414284 0.002545582 0.000133437 15 6 0.000614396 0.001577458 0.001554361 16 6 -0.000536193 0.000890795 0.000283052 17 6 0.000540847 0.000812200 -0.001705779 18 6 0.001250083 -0.001805089 0.000628795 19 6 -0.001042498 -0.002877719 -0.001288952 20 6 -0.000344607 -0.001556833 -0.000275538 21 6 -0.000482958 -0.003602478 0.004488459 22 6 0.001779676 0.001076679 -0.002686203 23 6 -0.000372213 0.001802417 0.001774380 24 6 -0.000342053 0.000069495 0.000378213 25 6 0.000122903 -0.000361494 -0.000423263 26 6 -0.000336945 0.003596944 -0.000098348 27 6 0.000133023 0.002613588 -0.002082542 28 6 -0.000128686 0.000543445 0.000331304 29 6 0.000398093 -0.003872934 0.000171393 30 6 0.000112438 -0.002204142 0.000417038 31 6 -0.000596287 -0.000036552 0.002910289 32 1 0.000106141 0.000599947 -0.001170621 33 1 -0.000409931 -0.002313482 0.000359832 34 1 0.000450260 -0.002339546 0.000219188 35 1 -0.000762855 0.000690821 -0.001083120 36 1 -0.000742854 -0.002412631 0.001402992 37 1 -0.000367907 -0.001328876 0.001640189 38 1 0.000406286 -0.002427372 -0.000709526 39 1 -0.000306182 -0.000877457 0.002086843 40 1 -0.000367383 0.001806832 0.000833122 41 1 0.000320708 0.000800581 -0.002139611 42 1 0.000059656 0.003024694 -0.000310971 43 1 0.001292521 -0.001577006 0.001700614 ------------------------------------------------------------------- Cartesian Forces: Max 0.006141736 RMS 0.001933202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014380397 RMS 0.002372809 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= 2.21D-03 DEPred=-8.91D-04 R=-2.48D+00 Trust test=-2.48D+00 RLast= 4.43D-01 DXMaxT set to 2.36D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00949 0.01096 0.01164 0.01219 Eigenvalues --- 0.01390 0.01435 0.01488 0.01570 0.01681 Eigenvalues --- 0.01753 0.01767 0.01801 0.01828 0.01922 Eigenvalues --- 0.02011 0.02044 0.02050 0.02121 0.02123 Eigenvalues --- 0.02130 0.02164 0.02171 0.02171 0.02180 Eigenvalues --- 0.02198 0.02208 0.02209 0.02212 0.02262 Eigenvalues --- 0.02283 0.02322 0.02420 0.02439 0.02474 Eigenvalues --- 0.02517 0.03069 0.04455 0.05504 0.06577 Eigenvalues --- 0.06966 0.07352 0.09243 0.12494 0.12848 Eigenvalues --- 0.15990 0.15994 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16104 Eigenvalues --- 0.16446 0.17394 0.18903 0.22003 0.22034 Eigenvalues --- 0.22122 0.22972 0.23477 0.23518 0.23648 Eigenvalues --- 0.23736 0.24071 0.24647 0.24856 0.24956 Eigenvalues --- 0.24961 0.24992 0.24998 0.25000 0.25000 Eigenvalues --- 0.26377 0.26416 0.26873 0.27746 0.32854 Eigenvalues --- 0.34190 0.34334 0.34758 0.34838 0.35040 Eigenvalues --- 0.35136 0.35148 0.35171 0.35304 0.35406 Eigenvalues --- 0.35589 0.35606 0.35766 0.36263 0.37774 Eigenvalues --- 0.39533 0.41383 0.41453 0.41791 0.42313 Eigenvalues --- 0.43444 0.43978 0.44231 0.45131 0.45339 Eigenvalues --- 0.46115 0.46467 0.46666 0.46976 0.48093 Eigenvalues --- 0.48461 0.48728 0.50443 0.51237 0.51770 Eigenvalues --- 0.53136 0.53606 0.53808 0.55016 0.56193 Eigenvalues --- 0.58520 0.62396 1.22449 RFO step: Lambda=-4.30007380D-04 EMin= 2.30995882D-03 Quartic linear search produced a step of -0.78448. Iteration 1 RMS(Cart)= 0.09060809 RMS(Int)= 0.00402218 Iteration 2 RMS(Cart)= 0.00673459 RMS(Int)= 0.00003041 Iteration 3 RMS(Cart)= 0.00003405 RMS(Int)= 0.00002553 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36978 0.00107 0.01009 -0.00630 0.00378 3.37356 R2 3.17948 0.00342 0.01662 -0.00774 0.00888 3.18836 R3 2.55907 -0.00188 -0.00999 0.00565 -0.00434 2.55473 R4 2.59596 0.00164 -0.01272 0.01024 -0.00248 2.59348 R5 1.81877 0.00465 0.00735 -0.00134 0.00601 1.82478 R6 2.67460 -0.00123 0.00778 -0.00799 -0.00021 2.67439 R7 2.57328 -0.00069 -0.00090 0.00000 -0.00089 2.57239 R8 2.50624 -0.00460 -0.00627 -0.00022 -0.00650 2.49974 R9 2.57563 -0.00268 0.00081 -0.00395 -0.00314 2.57249 R10 2.50409 0.00002 -0.00103 0.00067 -0.00035 2.50374 R11 2.54592 0.00297 0.00531 -0.00061 0.00469 2.55061 R12 2.73183 -0.00154 -0.00501 0.00151 -0.00350 2.72833 R13 2.53963 0.00142 -0.00370 0.00407 0.00036 2.53999 R14 2.53727 0.00004 0.00390 -0.00259 0.00130 2.53858 R15 2.21000 -0.00124 -0.00089 0.00016 -0.00073 2.20927 R16 2.03942 0.00131 0.00352 -0.00105 0.00247 2.04189 R17 2.03509 0.00220 0.00498 -0.00065 0.00433 2.03942 R18 2.93084 0.00020 -0.00203 0.00160 -0.00042 2.93042 R19 2.05061 0.00282 0.00523 -0.00130 0.00393 2.05454 R20 2.05744 0.00265 0.00611 -0.00043 0.00568 2.06312 R21 2.95661 0.00190 -0.00085 0.00035 -0.00050 2.95611 R22 2.78703 0.00333 0.00077 0.00105 0.00183 2.78885 R23 2.63515 0.00175 0.00097 0.00153 0.00253 2.63768 R24 2.63778 0.00349 0.00042 -0.00038 0.00002 2.63780 R25 2.62250 -0.00018 0.00115 -0.00090 0.00030 2.62280 R26 2.04187 0.00234 0.00412 -0.00045 0.00367 2.04554 R27 2.64227 -0.00379 0.00144 -0.00508 -0.00361 2.63866 R28 2.61502 -0.00184 -0.01337 0.00828 -0.00511 2.60990 R29 2.05448 0.00149 0.00215 0.00056 0.00271 2.05719 R30 2.59023 0.00081 -0.00595 0.00495 -0.00105 2.58918 R31 2.60611 0.00093 0.00352 -0.00139 0.00213 2.60824 R32 2.04792 -0.00223 0.00183 -0.00085 0.00098 2.04890 R33 2.65557 -0.00082 -0.00859 0.00526 -0.00333 2.65225 R34 2.03852 0.00206 0.00406 -0.00004 0.00402 2.04254 R35 2.76920 -0.00013 0.00035 -0.00046 -0.00011 2.76909 R36 2.65252 -0.00064 -0.00105 0.00006 -0.00099 2.65154 R37 2.65446 -0.00157 -0.00108 -0.00118 -0.00225 2.65221 R38 2.61505 0.00129 0.00021 0.00139 0.00160 2.61666 R39 2.04303 0.00254 0.00595 -0.00074 0.00521 2.04824 R40 2.65387 -0.00115 -0.00063 -0.00096 -0.00159 2.65228 R41 2.04294 0.00217 0.00497 -0.00053 0.00444 2.04738 R42 2.65477 -0.00063 -0.00112 0.00010 -0.00102 2.65374 R43 2.68893 0.00155 0.00183 0.00061 0.00245 2.69138 R44 2.61275 0.00161 0.00111 0.00109 0.00220 2.61495 R45 2.04386 0.00195 0.00474 -0.00071 0.00403 2.04790 R46 2.04341 0.00217 0.00438 -0.00004 0.00434 2.04775 A1 1.54793 0.00075 -0.00165 0.00324 0.00156 1.54949 A2 1.91273 -0.00278 -0.01531 0.00295 -0.01237 1.90037 A3 1.78767 -0.00210 -0.00085 -0.00728 -0.00813 1.77954 A4 1.78199 -0.00348 -0.00175 -0.00884 -0.01059 1.77139 A5 1.91479 0.00115 -0.00207 0.00575 0.00369 1.91848 A6 2.11392 -0.00254 -0.00712 -0.00082 -0.00791 2.10601 A7 2.24737 0.00139 0.00763 -0.00390 0.00378 2.25116 A8 1.94634 0.00214 0.00451 0.00102 0.00551 1.95185 A9 2.01286 0.00384 0.00300 0.00959 0.01260 2.02546 A10 2.15150 -0.00192 -0.00201 -0.00428 -0.00630 2.14521 A11 2.11873 -0.00193 -0.00096 -0.00534 -0.00629 2.11243 A12 1.92735 0.00058 0.00165 0.00074 0.00237 1.92972 A13 2.22421 -0.00114 -0.00373 -0.00128 -0.00500 2.21921 A14 2.13156 0.00056 0.00212 0.00051 0.00264 2.13420 A15 1.93872 0.00254 0.00677 -0.00331 0.00344 1.94216 A16 1.88915 -0.00116 -0.00458 -0.00203 -0.00662 1.88253 A17 1.90814 -0.00046 0.00244 0.00046 0.00289 1.91103 A18 1.93535 -0.00130 -0.00464 -0.00033 -0.00498 1.93037 A19 1.88505 -0.00027 -0.00207 0.00456 0.00250 1.88755 A20 1.90721 0.00066 0.00219 0.00072 0.00292 1.91013 A21 1.81510 0.00443 0.00077 0.00082 0.00159 1.81669 A22 1.95257 -0.00410 -0.00911 -0.00225 -0.01133 1.94124 A23 1.97048 -0.00497 -0.00948 -0.00299 -0.01242 1.95806 A24 1.90360 -0.00457 -0.00375 0.00139 -0.00237 1.90123 A25 1.92084 -0.00063 0.01408 -0.00546 0.00858 1.92942 A26 1.89919 0.00933 0.00748 0.00801 0.01550 1.91469 A27 2.09121 -0.01201 -0.00229 -0.00542 -0.00770 2.08351 A28 2.12345 0.01438 -0.00506 0.01161 0.00656 2.13000 A29 2.06418 -0.00248 0.00570 -0.00613 -0.00041 2.06377 A30 2.07423 0.00253 0.00650 -0.00195 0.00467 2.07890 A31 2.12323 -0.00174 -0.00173 0.00151 -0.00021 2.12302 A32 2.08504 -0.00077 -0.00552 0.00086 -0.00465 2.08039 A33 2.06229 0.00098 0.00501 -0.00144 0.00351 2.06580 A34 2.09007 -0.00084 -0.00028 -0.00146 -0.00179 2.08828 A35 2.13058 -0.00015 -0.00498 0.00279 -0.00213 2.12845 A36 2.07107 -0.00095 -0.01600 0.00951 -0.00649 2.06458 A37 2.06553 0.00050 0.00912 -0.00569 0.00345 2.06898 A38 2.14608 0.00046 0.00663 -0.00372 0.00292 2.14901 A39 2.08174 0.00391 0.03654 -0.02106 0.01535 2.09709 A40 2.05032 0.00791 0.01219 -0.00371 0.00855 2.05887 A41 2.08930 -0.00514 0.01501 -0.01320 0.00188 2.09118 A42 2.14303 -0.00289 -0.02828 0.01691 -0.01143 2.13160 A43 2.23565 -0.00319 -0.00073 -0.00243 -0.00316 2.23249 A44 2.04069 0.00344 0.00396 -0.00057 0.00339 2.04409 A45 2.00637 -0.00025 -0.00303 0.00288 -0.00014 2.00624 A46 1.97306 -0.00209 -0.00326 -0.00164 -0.00491 1.96815 A47 2.18456 0.00074 -0.00049 0.00089 0.00041 2.18497 A48 2.12338 0.00138 0.00426 0.00060 0.00487 2.12825 A49 1.95499 -0.00063 -0.00187 -0.00000 -0.00188 1.95311 A50 2.09262 0.00092 0.00337 -0.00010 0.00328 2.09590 A51 2.23558 -0.00029 -0.00157 0.00013 -0.00142 2.23415 A52 2.00227 -0.00017 0.00215 -0.00242 -0.00029 2.00198 A53 2.10232 -0.00058 -0.00587 0.00371 -0.00216 2.10017 A54 2.17859 0.00075 0.00372 -0.00130 0.00242 2.18101 A55 2.11362 0.00170 0.00488 -0.00006 0.00481 2.11843 A56 2.08829 -0.00084 -0.00121 -0.00075 -0.00197 2.08632 A57 2.08127 -0.00086 -0.00366 0.00082 -0.00284 2.07843 A58 2.10476 0.00059 0.00237 -0.00049 0.00188 2.10664 A59 2.10766 -0.00067 -0.00366 0.00088 -0.00277 2.10489 A60 2.07076 0.00007 0.00129 -0.00040 0.00089 2.07165 A61 2.08735 0.00068 0.00269 -0.00054 0.00215 2.08950 A62 2.09794 0.00038 0.00220 -0.00003 0.00217 2.10011 A63 2.09789 -0.00106 -0.00490 0.00058 -0.00432 2.09357 A64 2.10050 -0.00164 -0.00618 0.00106 -0.00512 2.09538 A65 2.09151 0.00046 0.00197 -0.00006 0.00191 2.09342 A66 2.09118 0.00118 0.00420 -0.00100 0.00321 2.09438 A67 2.08500 0.00121 0.00461 -0.00071 0.00390 2.08890 A68 2.09730 -0.00116 -0.00512 0.00064 -0.00449 2.09282 A69 2.10088 -0.00005 0.00051 0.00007 0.00059 2.10146 A70 2.10750 0.00001 0.00016 -0.00014 0.00002 2.10752 A71 2.08188 -0.00081 -0.00532 0.00144 -0.00388 2.07800 A72 2.09380 0.00079 0.00516 -0.00129 0.00386 2.09767 A73 3.13235 0.00090 0.00996 -0.00935 0.00061 3.13297 A74 3.14161 0.00001 0.00037 -0.00098 -0.00061 3.14101 D1 -0.01260 -0.00004 -0.00821 0.02270 0.01445 0.00186 D2 3.05880 0.00042 0.00074 0.02013 0.02084 3.07964 D3 0.00258 0.00010 0.00923 -0.02370 -0.01451 -0.01192 D4 -3.14092 -0.00009 0.00036 -0.00721 -0.00683 3.13543 D5 -3.01096 0.00212 0.01386 -0.00135 0.01251 -2.99844 D6 -0.95890 -0.00271 0.00547 -0.00034 0.00513 -0.95378 D7 1.19052 0.00272 0.00142 0.00627 0.00769 1.19821 D8 0.00397 -0.00006 -0.00234 0.00645 0.00412 0.00808 D9 3.13145 0.00015 0.00070 0.00397 0.00467 3.13611 D10 -0.01138 0.00000 0.00059 -0.00522 -0.00460 -0.01598 D11 -3.14094 -0.00017 -0.00431 -0.00175 -0.00603 3.13622 D12 -0.01170 -0.00009 -0.00239 0.00121 -0.00120 -0.01290 D13 -3.03618 -0.00024 0.00889 -0.00701 0.00198 -3.03420 D14 0.00475 0.00010 0.00300 -0.00486 -0.00185 0.00290 D15 -3.12302 -0.00010 0.00004 -0.00243 -0.00239 -3.12540 D16 0.01529 0.00010 0.00119 0.00280 0.00401 0.01930 D17 -3.13759 0.00025 0.00576 -0.00047 0.00530 -3.13229 D18 3.02823 -0.00008 -0.01275 0.01218 -0.00052 3.02772 D19 -0.12465 0.00007 -0.00818 0.00891 0.00077 -0.12388 D20 1.74400 -0.00069 -0.01931 0.00533 -0.01397 1.73003 D21 -0.38464 0.00009 -0.01475 0.00917 -0.00559 -0.39023 D22 -2.46057 0.00024 -0.01610 0.00922 -0.00688 -2.46745 D23 -1.25604 -0.00078 -0.00452 -0.00536 -0.00987 -1.26591 D24 2.89850 0.00001 0.00004 -0.00153 -0.00149 2.89701 D25 0.82258 0.00016 -0.00131 -0.00147 -0.00278 0.81980 D26 0.01928 -0.00000 0.00479 -0.01484 -0.01008 0.00920 D27 -3.05490 -0.00042 -0.00363 -0.01238 -0.01605 -3.07095 D28 -0.01760 0.00006 0.00236 -0.00356 -0.00121 -0.01881 D29 3.12663 0.00012 0.00206 0.00288 0.00492 3.13155 D30 1.18454 0.00018 -0.00495 0.03041 0.02547 1.21001 D31 -0.90114 0.00477 0.00699 0.03192 0.03891 -0.86223 D32 -2.98342 -0.00345 -0.00845 0.02456 0.01610 -2.96732 D33 -2.99713 -0.00045 -0.00935 0.02541 0.01608 -2.98105 D34 1.20038 0.00413 0.00259 0.02692 0.02951 1.22989 D35 -0.88190 -0.00409 -0.01285 0.01956 0.00671 -0.87519 D36 -0.90787 -0.00059 -0.01068 0.02894 0.01826 -0.88961 D37 -2.99354 0.00400 0.00125 0.03045 0.03169 -2.96185 D38 1.20736 -0.00423 -0.01419 0.02309 0.00889 1.21625 D39 -0.20398 0.00244 0.12207 -0.00034 0.12170 -0.08228 D40 3.03943 0.00389 0.13906 -0.00063 0.13846 -3.10530 D41 1.79427 0.00278 0.11576 0.00022 0.11593 1.91019 D42 -1.24551 0.00424 0.13274 -0.00007 0.13268 -1.11283 D43 -2.39324 0.00487 0.13517 -0.00080 0.13437 -2.25888 D44 0.85016 0.00632 0.15216 -0.00109 0.15112 1.00129 D45 0.19922 0.00154 0.01255 -0.00279 0.00979 0.20901 D46 -2.97709 0.00161 0.02127 -0.00762 0.01367 -2.96343 D47 -1.82022 -0.00054 0.00839 0.00153 0.00992 -1.81030 D48 1.28665 -0.00048 0.01711 -0.00330 0.01379 1.30044 D49 2.37800 -0.00029 -0.00034 -0.00181 -0.00216 2.37584 D50 -0.79831 -0.00023 0.00838 -0.00664 0.00172 -0.79659 D51 -3.05448 -0.00052 0.01102 -0.00304 0.00793 -3.04655 D52 0.04691 0.00014 -0.00637 0.00910 0.00268 0.04960 D53 -0.01126 -0.00092 -0.00613 -0.00173 -0.00777 -0.01903 D54 3.09013 -0.00026 -0.02352 0.01041 -0.01301 3.07712 D55 -0.02485 0.00288 0.01549 0.00020 0.01572 -0.00913 D56 3.08161 -0.00131 -0.00868 0.00011 -0.00859 3.07302 D57 -3.06615 0.00487 0.03276 -0.00010 0.03271 -3.03344 D58 0.04031 0.00069 0.00859 -0.00019 0.00840 0.04871 D59 3.12889 0.00096 0.00783 0.00818 0.01602 -3.13828 D60 -0.03639 0.00026 -0.00208 0.00280 0.00074 -0.03565 D61 0.02660 0.00034 0.02471 -0.00370 0.02104 0.04764 D62 -3.13867 -0.00035 0.01480 -0.00908 0.00575 -3.13292 D63 -3.10966 -0.00018 -0.00357 -0.00653 -0.01007 -3.11973 D64 0.06489 -0.00051 0.00337 -0.00985 -0.00647 0.05842 D65 0.05599 0.00050 0.00638 -0.00106 0.00534 0.06132 D66 -3.05265 0.00017 0.01332 -0.00439 0.00894 -3.04371 D67 -0.02682 -0.00069 -0.00372 -0.00104 -0.00475 -0.03157 D68 3.08020 -0.00034 -0.01097 0.00242 -0.00853 3.07168 D69 3.08485 -0.00398 -0.02861 0.00171 -0.02682 3.05803 D70 -0.02085 0.00004 -0.00376 0.00161 -0.00219 -0.02305 D71 0.03240 0.00009 0.00220 0.00292 0.00513 0.03753 D72 3.09810 0.00045 0.01162 0.00005 0.01168 3.10978 D73 -3.07504 -0.00004 -0.00645 0.00772 0.00126 -3.07379 D74 -0.00934 0.00032 0.00297 0.00486 0.00781 -0.00153 D75 0.00795 -0.00013 -0.00891 0.02134 0.01243 0.02038 D76 -3.13642 -0.00019 -0.00861 0.01459 0.00596 -3.13045 D77 -3.13154 0.00008 0.00081 0.00317 0.00400 -3.12754 D78 0.00728 0.00001 0.00111 -0.00359 -0.00247 0.00481 D79 -3.10795 0.00002 -0.00370 0.00174 -0.00196 -3.10992 D80 0.02910 0.00007 -0.00225 0.00207 -0.00018 0.02892 D81 0.03656 0.00008 -0.00403 0.00886 0.00484 0.04140 D82 -3.10957 0.00013 -0.00257 0.00919 0.00662 -3.10295 D83 3.13768 0.00006 0.00195 -0.00009 0.00186 3.13955 D84 0.00038 0.00005 0.00135 0.00013 0.00148 0.00187 D85 0.00061 0.00002 0.00050 -0.00041 0.00009 0.00070 D86 -3.13669 -0.00000 -0.00010 -0.00020 -0.00029 -3.13698 D87 -3.13773 -0.00007 -0.00174 -0.00040 -0.00213 -3.13987 D88 0.00327 -0.00004 -0.00167 0.00033 -0.00134 0.00193 D89 -0.00060 -0.00002 -0.00030 -0.00007 -0.00037 -0.00097 D90 3.14041 0.00002 -0.00023 0.00065 0.00042 3.14083 D91 -0.00053 0.00001 -0.00018 0.00052 0.00034 -0.00019 D92 -3.14021 -0.00001 -0.00040 0.00015 -0.00025 -3.14046 D93 3.13686 0.00002 0.00039 0.00031 0.00070 3.13757 D94 -0.00282 0.00000 0.00018 -0.00006 0.00012 -0.00270 D95 0.00042 -0.00002 -0.00034 -0.00015 -0.00049 -0.00007 D96 -3.13966 -0.00004 -0.00064 -0.00020 -0.00083 -3.14049 D97 3.14011 -0.00000 -0.00012 0.00023 0.00010 3.14021 D98 0.00002 -0.00001 -0.00041 0.00018 -0.00024 -0.00021 D99 -0.00041 0.00002 0.00054 -0.00033 0.00021 -0.00020 D100 -3.14095 -0.00001 0.00009 -0.00041 -0.00033 -3.14128 D101 3.13967 0.00003 0.00083 -0.00028 0.00055 3.14022 D102 -0.00087 -0.00000 0.00038 -0.00036 0.00001 -0.00086 D103 0.00050 0.00000 -0.00021 0.00044 0.00023 0.00073 D104 -3.14050 -0.00003 -0.00028 -0.00029 -0.00058 -3.14108 D105 3.14104 0.00003 0.00024 0.00052 0.00076 -3.14138 D106 0.00004 -0.00000 0.00017 -0.00021 -0.00004 -0.00000 Item Value Threshold Converged? Maximum Force 0.014380 0.000002 NO RMS Force 0.002373 0.000001 NO Maximum Displacement 0.586301 0.000006 NO RMS Displacement 0.092422 0.000004 NO Predicted change in Energy=-5.345517D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180871 5.362255 7.779919 2 9 0 0.045482 7.321664 1.071425 3 9 0 2.814602 10.181535 4.796593 4 8 0 2.567942 5.935068 5.059741 5 1 0 1.620537 5.748445 5.066454 6 7 0 4.940478 6.208291 1.639221 7 7 0 4.809378 8.242585 2.657541 8 7 0 4.640505 7.235486 3.557754 9 7 0 1.776470 7.743364 8.788643 10 7 0 0.096390 9.085861 16.089291 11 6 0 4.985969 7.564626 1.532994 12 6 0 4.707886 6.042126 2.930774 13 6 0 4.281113 7.523522 4.926089 14 6 0 2.760004 7.333592 5.160310 15 6 0 1.975255 8.094909 4.041554 16 6 0 1.298600 7.365614 3.062513 17 6 0 0.700178 8.042699 2.009046 18 6 0 0.718574 9.436095 1.920634 19 6 0 1.417797 10.143614 2.878729 20 6 0 2.040440 9.482510 3.904655 21 6 0 2.370636 7.855836 6.484556 22 6 0 2.086363 7.138563 7.628988 23 6 0 1.791632 5.516551 9.414347 24 6 0 1.623379 6.858882 9.788075 25 6 0 1.295024 7.319324 11.139887 26 6 0 1.167174 6.418119 12.207718 27 6 0 0.858802 6.868842 13.480149 28 6 0 0.672043 8.241451 13.705862 29 6 0 0.797894 9.152300 12.644461 30 6 0 1.106706 8.689690 11.377396 31 6 0 0.356050 8.710429 15.012995 32 1 0 5.167094 8.074520 0.597727 33 1 0 4.591387 5.107154 3.457045 34 1 0 1.264528 6.283876 3.082304 35 1 0 0.153974 9.914146 1.122022 36 1 0 2.322512 8.933221 6.596288 37 1 0 1.705953 4.636746 10.036338 38 1 0 1.311616 5.355121 12.052899 39 1 0 0.762570 6.167726 14.300508 40 1 0 0.653477 10.211646 12.821483 41 1 0 1.206237 9.385399 10.552580 42 1 0 4.576123 8.547896 5.139782 43 1 0 4.815354 6.844700 5.593709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.307740 0.000000 3 F 5.703272 5.451950 0.000000 4 O 2.806654 4.918548 4.261757 0.000000 5 H 2.797500 4.573409 4.599012 0.965634 0.000000 6 N 6.785233 5.052026 5.502273 4.171755 4.793683 7 N 6.437710 5.104758 3.509159 4.014877 4.710871 8 N 5.233114 5.225274 3.680740 2.870988 3.688859 9 N 2.617393 7.920202 4.791540 4.219132 4.225956 10 N 9.341090 15.121220 11.666800 11.734012 11.617414 11 C 7.193267 4.967945 4.713186 4.576053 5.206726 12 C 5.510194 5.180000 4.919401 3.020484 3.765515 13 C 4.150475 5.730597 3.038496 2.340087 3.201448 14 C 3.329252 4.907927 2.871594 1.415229 1.954453 15 C 4.635197 3.625410 2.372466 2.460263 2.584983 16 C 5.200555 2.353012 3.637954 2.765251 2.595122 17 C 6.533009 1.351907 4.100710 4.151793 3.931718 18 C 7.284621 2.375927 3.635953 5.052855 4.930364 19 C 6.889510 3.621187 2.372911 4.877654 4.913732 20 C 5.658083 4.083663 1.372412 3.767868 3.933109 21 C 2.816367 5.915545 2.907783 2.399662 2.648539 22 C 1.785212 6.870251 4.220483 2.877733 2.952287 23 C 1.687207 8.712739 6.643207 4.443018 4.357433 24 C 2.565809 8.870395 6.113422 4.909457 4.850441 25 C 3.988010 10.145702 7.123114 6.364327 6.281735 26 C 4.663457 11.229052 8.473612 7.299936 7.186908 27 C 6.042374 12.443591 9.497539 8.642705 8.522076 28 C 6.758930 12.683359 9.366407 9.147089 9.041797 29 C 6.319876 11.741061 8.167954 8.426840 8.348003 30 C 5.016721 10.450393 6.960566 7.045276 6.981614 31 C 8.176651 14.014010 10.610537 10.567041 10.454948 32 H 8.237585 5.198278 5.253970 5.589492 6.161025 33 H 4.956099 5.591107 5.540821 2.710795 3.439100 34 H 4.874080 2.570352 4.531364 2.393912 2.085733 35 H 8.315986 2.595245 4.544547 6.096387 5.921353 36 H 3.764684 6.189191 2.244849 3.377889 3.602216 37 H 2.417299 9.504504 7.709002 5.214899 5.093418 38 H 4.360506 11.227785 8.843485 7.128741 7.004324 39 H 6.721490 13.298662 10.518836 9.418347 9.283299 40 H 7.160090 12.115507 8.310850 9.066363 8.999769 41 H 4.982293 9.772341 6.029267 6.627994 6.595199 42 H 4.780782 6.211431 2.426832 3.296373 4.071584 43 H 3.730638 6.590161 3.971508 2.482622 3.418571 6 7 8 9 10 6 N 0.000000 7 N 2.278710 0.000000 8 N 2.196789 1.361305 0.000000 9 N 7.967536 6.858437 5.985218 0.000000 10 N 15.509678 14.259568 13.457797 7.610810 0.000000 11 C 1.361249 1.324922 2.080224 7.935822 15.430746 12 C 1.322807 2.219680 1.349722 6.767720 14.271537 13 C 3.601124 2.437709 1.443769 4.608784 12.023722 14 C 4.291717 3.360068 2.472670 3.781541 11.384547 15 C 4.257121 3.157460 2.841871 4.764236 12.233564 16 C 4.077797 3.641242 3.380906 5.758439 13.194753 17 C 4.634864 4.164855 4.310019 6.871021 14.131739 18 C 5.321878 4.324601 4.785852 7.152204 14.186635 19 C 5.425166 3.894310 4.393647 6.388813 13.318556 20 C 4.925741 3.280202 3.453954 5.191113 12.345122 21 C 5.726759 4.554457 3.755438 2.382121 9.946662 22 C 6.699902 5.774856 4.807076 1.344105 8.906666 23 C 8.417026 7.886221 6.735763 2.313101 7.756848 24 C 8.822144 7.931566 6.932660 1.343357 6.855396 25 C 10.236522 9.227854 8.287823 2.437201 5.390174 26 C 11.223858 10.382688 9.357030 3.717202 4.830117 27 C 12.542088 11.602718 10.624953 4.859746 3.507716 28 C 12.959827 11.797582 10.942795 5.064276 2.593287 29 C 12.122026 10.800841 10.050278 4.220195 3.516159 30 C 10.755798 9.483963 8.703404 2.836504 4.835251 31 C 14.357420 13.141851 12.318870 6.457195 1.169096 32 H 2.149157 2.097389 3.121383 8.871139 16.331669 33 H 2.153799 3.243094 2.131280 6.580221 13.986020 34 H 3.949786 4.072214 3.539609 5.912232 13.356548 35 H 6.075481 5.179258 5.765151 8.131535 14.990281 36 H 6.233097 4.709056 4.181876 2.553496 9.751719 37 H 9.134740 8.779520 7.572126 3.348551 7.682679 38 H 11.060797 10.432859 9.315835 4.071261 5.629179 39 H 13.332844 12.499615 11.471062 5.821622 3.486984 40 H 12.627280 11.155915 10.515256 4.859766 3.500901 41 H 10.172833 8.753301 8.083558 2.476473 5.654791 42 H 4.226161 2.511800 2.056545 4.668996 11.842685 43 H 4.007324 3.251954 2.080481 4.500002 11.723850 11 12 13 14 15 11 C 0.000000 12 C 2.085456 0.000000 13 C 3.465776 2.521497 0.000000 14 C 4.262126 3.230009 1.550711 0.000000 15 C 3.954551 3.593747 2.534929 1.564304 0.000000 16 C 3.996964 3.659536 3.520403 2.556849 1.395799 17 C 4.338569 4.573138 4.647771 3.830950 2.399924 18 C 4.675823 5.334230 5.038093 4.368461 2.806480 19 C 4.603697 5.258288 4.388068 3.860486 2.420768 20 C 4.240188 4.460936 3.146677 2.590809 1.395861 21 C 5.607382 4.624029 2.487805 1.475796 2.486311 22 C 6.763903 5.490698 3.502968 2.566359 3.714380 23 C 8.747236 7.128638 5.510890 4.726121 5.962260 24 C 8.941557 7.563322 5.580699 4.788890 5.888469 25 C 10.294447 8.981558 6.897080 6.156437 7.172905 26 C 11.395061 9.936785 7.996290 7.282937 8.375610 27 C 12.659073 11.260027 9.236491 8.546946 9.583150 28 C 12.932392 11.714418 9.519729 8.843656 9.752881 29 C 11.980208 10.923229 8.623167 7.947962 8.747243 30 C 10.640803 9.556333 7.283967 6.574538 7.410986 31 C 14.298931 13.116340 10.888551 10.234748 11.107349 32 H 1.080519 3.128036 4.452334 5.211547 4.695551 33 H 3.145924 1.079216 2.844855 3.348448 4.014036 34 H 4.229634 3.455158 3.746472 2.767031 2.169131 35 H 5.388628 6.245177 6.100761 5.455128 3.892346 36 H 5.882517 5.242559 2.934780 2.193683 2.711092 37 H 9.572766 7.840646 6.409335 5.670948 6.925954 38 H 11.360070 9.758063 8.019433 7.315734 8.492850 39 H 13.520275 12.035453 10.104358 9.428266 10.508604 40 H 12.377689 11.473850 9.095219 8.450694 9.127695 41 H 9.947589 9.029448 6.676739 5.975005 6.682081 42 H 3.760813 3.343046 1.087216 2.184776 2.859339 43 H 4.127567 2.783325 1.091756 2.156691 3.469636 16 17 18 19 20 16 C 0.000000 17 C 1.387928 0.000000 18 C 2.434586 1.396319 0.000000 19 C 2.786623 2.384359 1.381101 0.000000 20 C 2.395993 2.731792 2.384496 1.370134 0.000000 21 C 3.619387 4.780746 5.104499 4.375366 3.067734 22 C 4.639485 5.858559 6.303555 5.660590 4.400779 23 C 6.633846 7.900074 8.524671 8.016469 6.793191 24 C 6.752439 7.922563 8.328104 7.653155 6.455385 25 C 8.077507 9.178745 9.476689 8.731462 7.588386 26 C 9.195097 10.337807 10.730029 10.048491 8.893478 27 C 10.438742 11.532098 11.841994 11.109758 9.995880 28 C 10.697689 11.698538 11.845714 11.018221 9.973786 29 C 9.759954 10.693588 10.727875 9.835473 8.833865 30 C 8.421833 9.399459 9.494109 8.627747 7.572468 31 C 12.062792 13.025627 13.117466 12.264654 11.261816 32 H 4.641440 4.684674 4.836662 4.851943 4.763840 33 H 4.012324 5.084843 6.008242 5.980975 5.084430 34 H 1.082454 2.136312 3.403531 3.868140 3.392574 35 H 3.401572 2.141837 1.088617 2.176217 3.389411 36 H 3.999169 4.946492 4.968625 4.012955 2.761553 37 H 7.499793 8.777785 9.480154 9.035485 7.822458 38 H 9.212454 10.415177 10.939326 10.349220 9.162992 39 H 11.314362 12.433802 12.804118 12.111732 10.986105 40 H 10.185950 11.027933 10.928597 9.972321 9.053460 41 H 7.758168 8.663192 8.645859 7.714120 6.700764 42 H 4.056476 5.007961 5.102205 4.199250 2.971318 43 H 4.364157 5.587457 6.081975 5.458695 4.184626 21 22 23 24 25 21 C 0.000000 22 C 1.380223 0.000000 23 C 3.793570 2.430082 0.000000 24 C 3.530657 2.225810 1.403508 0.000000 25 C 4.808003 3.603513 2.544425 1.465340 0.000000 26 C 6.022453 4.725327 3.000949 2.501414 1.403132 27 C 7.224826 5.984625 4.385158 3.770423 2.422818 28 C 7.428404 6.336013 5.205349 4.262112 2.796901 29 C 6.488356 5.556101 4.963852 3.755015 2.422950 30 C 5.121788 4.173282 3.793613 2.478861 1.403488 31 C 8.804723 7.745212 6.603530 5.686312 4.221115 32 H 6.520948 7.733405 9.781091 9.924625 11.256127 33 H 4.653259 5.273223 6.595126 7.208298 8.647877 34 H 3.907666 4.698748 6.400109 6.739938 8.123898 35 H 6.156867 7.333389 9.528034 9.305604 10.411182 36 H 1.084231 2.083994 4.460597 3.870293 4.929978 37 H 4.839369 3.492726 1.080865 2.237486 2.929660 38 H 6.195284 4.832379 2.686714 2.736408 2.166093 39 H 8.156267 6.870526 5.035629 4.645508 3.405761 40 H 6.975322 6.201533 5.911674 4.624208 3.406593 41 H 4.499356 3.790816 4.075076 2.672408 2.149763 42 H 2.674236 3.792265 5.934169 5.760043 6.948113 43 H 2.791532 3.417032 5.050163 5.270826 6.586204 26 27 28 29 30 26 C 0.000000 27 C 1.384675 0.000000 28 C 2.411251 1.403524 0.000000 29 C 2.793360 2.432337 1.404300 0.000000 30 C 2.419324 2.792582 2.410728 1.383773 0.000000 31 C 3.712437 2.448228 1.424215 2.449577 3.712344 32 H 12.390921 13.637149 13.858447 12.859834 11.535443 33 H 9.487790 10.839666 11.411544 10.731376 9.365337 34 H 9.126921 10.422186 10.818647 9.994021 8.638367 35 H 11.667967 12.747312 12.705092 11.565538 10.372063 36 H 6.256892 7.334279 7.331346 6.241222 4.939279 37 H 2.859802 4.190436 5.246740 5.293119 4.310904 38 H 1.083881 2.129186 3.387070 3.877167 3.408467 39 H 2.146199 1.083427 2.159198 3.413418 3.875993 40 H 3.877040 3.413259 2.159662 1.083700 2.146428 41 H 3.397905 3.876136 3.396641 2.144073 1.083623 42 H 8.130967 9.284365 9.418784 8.423808 7.138963 43 H 7.565468 8.823311 9.215474 8.436712 7.114007 31 32 33 34 35 31 C 0.000000 32 H 15.210209 0.000000 33 H 12.824261 4.160817 0.000000 34 H 12.208803 4.960802 3.548676 0.000000 35 H 13.944494 5.365676 6.946232 4.272575 0.000000 36 H 8.646245 6.694158 5.444395 4.526194 5.969285 37 H 6.571472 10.624743 7.199591 7.160061 10.474952 38 H 4.575300 12.388738 9.203646 9.018668 11.899955 39 H 2.671748 14.519019 11.548392 11.230029 13.714173 40 H 2.672983 13.204555 11.369067 10.519142 11.713898 41 H 4.590610 10.793789 8.950377 8.088749 9.503802 42 H 10.738518 4.604736 3.830215 4.508400 6.128983 43 H 10.587222 5.157133 2.763072 4.385208 7.151640 36 37 38 39 40 36 H 0.000000 37 H 5.538392 0.000000 38 H 6.602978 2.176714 0.000000 39 H 8.332850 4.627852 2.452248 0.000000 40 H 6.570624 6.320146 4.960817 4.307285 0.000000 41 H 4.135551 4.802700 4.301768 4.959559 2.477125 42 H 2.710840 6.892840 8.285048 10.204279 8.784290 43 H 3.403138 5.854945 7.497744 9.627653 8.994346 41 42 43 41 H 0.000000 42 H 6.430858 0.000000 43 H 6.638620 1.778809 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): 0.3461760 0.0568970 0.0543016 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 2809.4685888078 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-20331.chk" B after Tr= 0.049700 -0.022194 0.012667 Rot= 0.999998 0.000342 -0.000152 -0.001936 Ang= 0.23 deg. B after Tr= 0.011212 -0.012861 0.008484 Rot= 1.000000 0.000515 -0.000166 -0.000040 Ang= 0.06 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= 36876108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1906 41. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2019 1867. Error on total polarization charges = 0.00976 SCF Done: E(RM06L) = -1754.61741968 A.U. after 19 cycles NFock= 19 Conv=0.96D-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 -0.001201976 -0.000536277 -0.001010074 2 9 0.000248612 0.000511800 0.000376675 3 9 0.000669953 -0.001066480 0.001053332 4 8 0.001485679 -0.000721447 -0.000242683 5 1 -0.001386932 0.000048589 -0.000157882 6 7 -0.000817299 0.001223238 0.000658567 7 7 -0.000236393 -0.001380370 -0.000435382 8 7 -0.000031179 -0.000041874 0.001955473 9 7 -0.000365416 -0.000414320 0.000623187 10 7 0.000117333 0.000193304 -0.000549538 11 6 0.000713104 0.000165372 -0.001328909 12 6 0.000778027 0.000284787 -0.000232260 13 6 -0.000496517 0.000213394 -0.001281903 14 6 -0.000349423 0.000745080 -0.000588537 15 6 0.000401065 0.000618639 0.000819782 16 6 -0.000496171 0.000231093 0.000176661 17 6 -0.000152272 -0.000060431 -0.000252170 18 6 0.000325052 -0.000030316 0.000072954 19 6 -0.000463796 -0.001365841 -0.000314609 20 6 0.000004272 -0.000228873 0.000134849 21 6 0.000046241 0.000017537 0.000286081 22 6 0.001032362 0.000481875 -0.000077489 23 6 0.001205222 0.000619476 0.000779123 24 6 -0.000777608 0.000151278 -0.000511621 25 6 -0.000044581 -0.000232152 -0.000173466 26 6 -0.000104232 0.001056984 0.000149361 27 6 0.000079946 0.000541482 -0.000788235 28 6 -0.000042399 0.000577873 -0.000009206 29 6 0.000201094 -0.001189833 -0.000169301 30 6 -0.000070931 -0.000239190 0.000331047 31 6 -0.000232622 -0.000487836 0.001038480 32 1 0.000155301 0.000290087 -0.000658504 33 1 -0.000170957 -0.000632632 0.000311974 34 1 0.000162550 -0.000447064 -0.000332594 35 1 -0.000175385 0.000233097 -0.000295631 36 1 -0.000160240 0.000808174 -0.000212120 37 1 -0.000038731 -0.000314153 0.000483437 38 1 0.000149116 -0.000690046 -0.000189338 39 1 -0.000083356 -0.000263184 0.000559087 40 1 -0.000106448 0.000531304 0.000224367 41 1 0.000094590 0.000180389 -0.000549431 42 1 0.000042551 0.001033604 -0.000167458 43 1 0.000092793 -0.000416138 0.000493904 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955473 RMS 0.000598998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003272091 RMS 0.000550214 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= -1.83D-04 DEPred=-5.35D-04 R= 3.42D-01 Trust test= 3.42D-01 RLast= 1.61D-01 DXMaxT set to 2.36D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00248 0.00971 0.01090 0.01162 0.01214 Eigenvalues --- 0.01389 0.01458 0.01560 0.01588 0.01663 Eigenvalues --- 0.01753 0.01800 0.01801 0.01828 0.01984 Eigenvalues --- 0.02015 0.02044 0.02051 0.02122 0.02130 Eigenvalues --- 0.02147 0.02167 0.02172 0.02172 0.02180 Eigenvalues --- 0.02200 0.02209 0.02212 0.02233 0.02261 Eigenvalues --- 0.02293 0.02324 0.02441 0.02447 0.02478 Eigenvalues --- 0.02540 0.03085 0.04444 0.05495 0.06279 Eigenvalues --- 0.07153 0.07462 0.09291 0.12256 0.12804 Eigenvalues --- 0.15989 0.15993 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16009 0.16158 Eigenvalues --- 0.16319 0.17324 0.19019 0.22003 0.22077 Eigenvalues --- 0.22177 0.22986 0.23474 0.23533 0.23661 Eigenvalues --- 0.23766 0.24102 0.24732 0.24876 0.24935 Eigenvalues --- 0.24983 0.24994 0.24998 0.24999 0.25265 Eigenvalues --- 0.26363 0.26737 0.26951 0.27754 0.34173 Eigenvalues --- 0.34208 0.34746 0.34832 0.34877 0.35039 Eigenvalues --- 0.35135 0.35156 0.35197 0.35314 0.35446 Eigenvalues --- 0.35588 0.35634 0.36239 0.36482 0.39477 Eigenvalues --- 0.39532 0.41331 0.41406 0.41737 0.42291 Eigenvalues --- 0.43361 0.44171 0.44894 0.45135 0.45409 Eigenvalues --- 0.46025 0.46667 0.46686 0.47621 0.48447 Eigenvalues --- 0.48655 0.50097 0.51198 0.51534 0.51681 Eigenvalues --- 0.53145 0.53752 0.54115 0.54961 0.56488 Eigenvalues --- 0.58453 0.62511 1.22489 RFO step: Lambda=-1.65999715D-04 EMin= 2.48121063D-03 Quartic linear search produced a step of -0.33658. Iteration 1 RMS(Cart)= 0.02991198 RMS(Int)= 0.00024658 Iteration 2 RMS(Cart)= 0.00051606 RMS(Int)= 0.00000905 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37356 0.00044 0.00306 -0.00272 0.00034 3.37390 R2 3.18836 0.00096 0.00414 -0.00312 0.00102 3.18938 R3 2.55473 -0.00066 -0.00283 0.00269 -0.00014 2.55459 R4 2.59348 0.00052 -0.00462 0.00640 0.00177 2.59526 R5 1.82478 0.00135 0.00113 0.00044 0.00157 1.82635 R6 2.67439 0.00068 0.00341 -0.00352 -0.00011 2.67429 R7 2.57239 -0.00055 -0.00009 -0.00058 -0.00066 2.57172 R8 2.49974 0.00047 -0.00050 0.00059 0.00009 2.49983 R9 2.57249 0.00068 0.00140 -0.00128 0.00012 2.57261 R10 2.50374 0.00021 -0.00032 0.00060 0.00027 2.50401 R11 2.55061 0.00000 0.00070 -0.00055 0.00015 2.55076 R12 2.72833 -0.00014 -0.00097 0.00080 -0.00017 2.72816 R13 2.53999 0.00021 -0.00171 0.00243 0.00072 2.54071 R14 2.53858 -0.00057 0.00123 -0.00212 -0.00089 2.53769 R15 2.20927 -0.00047 -0.00014 -0.00010 -0.00023 2.20904 R16 2.04189 0.00073 0.00068 0.00049 0.00117 2.04305 R17 2.03942 0.00072 0.00068 0.00060 0.00128 2.04070 R18 2.93042 0.00021 -0.00073 0.00135 0.00062 2.93104 R19 2.05454 0.00095 0.00092 0.00068 0.00160 2.05614 R20 2.06312 0.00061 0.00071 0.00052 0.00123 2.06435 R21 2.95611 -0.00206 -0.00020 -0.00421 -0.00441 2.95170 R22 2.78885 0.00056 -0.00028 0.00144 0.00115 2.79000 R23 2.63768 0.00034 -0.00044 0.00117 0.00075 2.63842 R24 2.63780 -0.00231 0.00018 -0.00313 -0.00296 2.63484 R25 2.62280 0.00022 0.00039 -0.00016 0.00025 2.62305 R26 2.04554 0.00043 0.00053 0.00029 0.00082 2.04637 R27 2.63866 -0.00018 0.00183 -0.00282 -0.00098 2.63768 R28 2.60990 -0.00035 -0.00401 0.00444 0.00042 2.61033 R29 2.05719 0.00041 0.00001 0.00087 0.00088 2.05807 R30 2.58918 -0.00015 -0.00220 0.00256 0.00035 2.58953 R31 2.60824 0.00020 0.00079 -0.00064 0.00016 2.60840 R32 2.04890 0.00079 0.00046 0.00075 0.00120 2.05010 R33 2.65225 -0.00019 -0.00256 0.00286 0.00030 2.65254 R34 2.04254 0.00054 0.00039 0.00066 0.00105 2.04359 R35 2.76909 -0.00012 0.00019 -0.00044 -0.00025 2.76884 R36 2.65154 -0.00024 -0.00012 -0.00023 -0.00035 2.65119 R37 2.65221 -0.00020 0.00030 -0.00080 -0.00050 2.65170 R38 2.61666 0.00008 -0.00045 0.00079 0.00034 2.61699 R39 2.04824 0.00073 0.00080 0.00054 0.00134 2.04958 R40 2.65228 -0.00018 0.00027 -0.00070 -0.00044 2.65184 R41 2.04738 0.00060 0.00064 0.00048 0.00112 2.04850 R42 2.65374 -0.00018 -0.00014 -0.00013 -0.00026 2.65348 R43 2.69138 0.00038 -0.00004 0.00075 0.00071 2.69209 R44 2.61495 0.00018 -0.00026 0.00073 0.00047 2.61542 R45 2.04790 0.00057 0.00068 0.00035 0.00103 2.04892 R46 2.04775 0.00054 0.00042 0.00066 0.00108 2.04883 A1 1.54949 -0.00013 -0.00123 0.00160 0.00031 1.54980 A2 1.90037 -0.00055 -0.00241 0.00021 -0.00220 1.89817 A3 1.77954 0.00113 0.00237 -0.00107 0.00130 1.78084 A4 1.77139 0.00138 0.00281 -0.00101 0.00180 1.77319 A5 1.91848 -0.00098 -0.00213 0.00088 -0.00125 1.91723 A6 2.10601 0.00056 -0.00039 0.00106 0.00067 2.10668 A7 2.25116 0.00042 0.00200 -0.00149 0.00052 2.25168 A8 1.95185 0.00040 0.00008 0.00100 0.00104 1.95289 A9 2.02546 -0.00142 -0.00295 0.00114 -0.00182 2.02365 A10 2.14521 0.00065 0.00126 -0.00048 0.00077 2.14598 A11 2.11243 0.00078 0.00171 -0.00061 0.00109 2.11353 A12 1.92972 -0.00010 -0.00009 0.00014 0.00004 1.92976 A13 2.21921 0.00002 0.00008 -0.00047 -0.00039 2.21882 A14 2.13420 0.00008 0.00002 0.00038 0.00040 2.13460 A15 1.94216 0.00068 0.00175 -0.00031 0.00143 1.94359 A16 1.88253 -0.00019 0.00026 -0.00106 -0.00080 1.88173 A17 1.91103 -0.00018 0.00007 -0.00037 -0.00030 1.91073 A18 1.93037 -0.00025 -0.00031 -0.00072 -0.00103 1.92935 A19 1.88755 -0.00032 -0.00173 0.00114 -0.00059 1.88696 A20 1.91013 0.00025 -0.00004 0.00136 0.00131 1.91144 A21 1.81669 0.00007 -0.00020 0.00303 0.00283 1.81952 A22 1.94124 0.00042 -0.00010 0.00187 0.00178 1.94303 A23 1.95806 0.00047 0.00011 0.00309 0.00321 1.96127 A24 1.90123 -0.00032 -0.00081 -0.00248 -0.00331 1.89792 A25 1.92942 0.00017 0.00315 -0.00425 -0.00111 1.92831 A26 1.91469 -0.00077 -0.00201 -0.00131 -0.00333 1.91136 A27 2.08351 0.00251 0.00161 0.00296 0.00456 2.08807 A28 2.13000 -0.00327 -0.00438 -0.00135 -0.00572 2.12428 A29 2.06377 0.00075 0.00258 -0.00181 0.00078 2.06455 A30 2.07890 -0.00063 0.00121 -0.00263 -0.00139 2.07751 A31 2.12302 0.00051 -0.00067 0.00213 0.00146 2.12448 A32 2.08039 0.00010 -0.00080 0.00055 -0.00025 2.08014 A33 2.06580 0.00025 0.00097 -0.00057 0.00039 2.06619 A34 2.08828 -0.00024 0.00048 -0.00146 -0.00099 2.08729 A35 2.12845 -0.00001 -0.00142 0.00201 0.00060 2.12905 A36 2.06458 -0.00028 -0.00468 0.00506 0.00038 2.06495 A37 2.06898 0.00021 0.00275 -0.00283 -0.00008 2.06891 A38 2.14901 0.00008 0.00186 -0.00217 -0.00030 2.14870 A39 2.09709 0.00035 0.01051 -0.01177 -0.00128 2.09580 A40 2.05887 -0.00193 0.00235 -0.00675 -0.00440 2.05448 A41 2.09118 0.00211 0.00581 -0.00259 0.00322 2.09441 A42 2.13160 -0.00018 -0.00829 0.00927 0.00097 2.13257 A43 2.23249 0.00089 0.00075 0.00110 0.00185 2.23435 A44 2.04409 -0.00070 0.00056 -0.00249 -0.00193 2.04216 A45 2.00624 -0.00019 -0.00125 0.00139 0.00014 2.00638 A46 1.96815 -0.00028 0.00025 -0.00127 -0.00106 1.96710 A47 2.18497 0.00061 -0.00035 0.00211 0.00176 2.18673 A48 2.12825 -0.00031 0.00019 -0.00042 -0.00023 2.12802 A49 1.95311 -0.00010 -0.00017 -0.00006 -0.00030 1.95282 A50 2.09590 0.00026 0.00034 0.00065 0.00097 2.09687 A51 2.23415 -0.00016 -0.00019 -0.00052 -0.00073 2.23342 A52 2.00198 0.00012 0.00102 -0.00109 -0.00010 2.00187 A53 2.10017 -0.00033 -0.00179 0.00145 -0.00033 2.09984 A54 2.18101 0.00020 0.00078 -0.00033 0.00046 2.18147 A55 2.11843 0.00036 0.00047 0.00058 0.00105 2.11949 A56 2.08632 -0.00018 0.00014 -0.00073 -0.00058 2.08573 A57 2.07843 -0.00018 -0.00061 0.00015 -0.00047 2.07796 A58 2.10664 0.00013 0.00038 -0.00007 0.00032 2.10696 A59 2.10489 -0.00016 -0.00064 0.00012 -0.00052 2.10437 A60 2.07165 0.00004 0.00025 -0.00005 0.00020 2.07185 A61 2.08950 0.00020 0.00043 0.00006 0.00049 2.08999 A62 2.10011 0.00007 0.00021 0.00026 0.00047 2.10059 A63 2.09357 -0.00027 -0.00065 -0.00032 -0.00096 2.09261 A64 2.09538 -0.00041 -0.00093 -0.00016 -0.00109 2.09429 A65 2.09342 0.00000 0.00020 -0.00010 0.00010 2.09353 A66 2.09438 0.00041 0.00072 0.00026 0.00098 2.09537 A67 2.08890 0.00030 0.00066 0.00019 0.00086 2.08976 A68 2.09282 -0.00029 -0.00069 -0.00033 -0.00102 2.09179 A69 2.10146 -0.00001 0.00002 0.00014 0.00016 2.10163 A70 2.10752 -0.00003 0.00006 -0.00018 -0.00011 2.10740 A71 2.07800 -0.00021 -0.00098 0.00021 -0.00077 2.07723 A72 2.09767 0.00024 0.00091 -0.00003 0.00088 2.09855 A73 3.13297 0.00080 0.00407 0.02093 0.02500 3.15797 A74 3.14101 0.00005 0.00036 0.00107 0.00143 3.14244 D1 0.00186 -0.00071 -0.00839 -0.01438 -0.02276 -0.02091 D2 3.07964 -0.00038 -0.00670 -0.00710 -0.01380 3.06585 D3 -0.01192 0.00076 0.00884 0.01489 0.02375 0.01183 D4 3.13543 0.00018 0.00245 0.00356 0.00601 3.14145 D5 -2.99844 0.00032 0.00174 0.00473 0.00647 -2.99197 D6 -0.95378 0.00018 0.00062 0.00442 0.00504 -0.94874 D7 1.19821 -0.00017 -0.00198 0.00636 0.00438 1.20259 D8 0.00808 -0.00034 -0.00239 -0.00448 -0.00687 0.00122 D9 3.13611 -0.00008 -0.00127 0.00001 -0.00126 3.13485 D10 -0.01598 0.00030 0.00180 0.00438 0.00618 -0.00980 D11 3.13622 -0.00001 0.00018 -0.00114 -0.00095 3.13526 D12 -0.01290 0.00000 -0.00062 0.00033 -0.00029 -0.01319 D13 -3.03420 -0.00001 0.00315 -0.00308 0.00009 -3.03411 D14 0.00290 0.00021 0.00191 0.00263 0.00455 0.00745 D15 -3.12540 -0.00003 0.00082 -0.00177 -0.00095 -3.12635 D16 0.01930 -0.00023 -0.00084 -0.00316 -0.00400 0.01530 D17 -3.13229 0.00007 0.00069 0.00203 0.00272 -3.12957 D18 3.02772 -0.00021 -0.00530 0.00086 -0.00443 3.02329 D19 -0.12388 0.00009 -0.00377 0.00606 0.00229 -0.12158 D20 1.73003 -0.00003 -0.00358 0.00224 -0.00134 1.72870 D21 -0.39023 -0.00002 -0.00445 0.00402 -0.00043 -0.39065 D22 -2.46745 -0.00011 -0.00459 0.00322 -0.00137 -2.46882 D23 -1.26591 0.00006 0.00138 -0.00212 -0.00074 -1.26665 D24 2.89701 0.00007 0.00052 -0.00035 0.00017 2.89718 D25 0.81980 -0.00003 0.00038 -0.00115 -0.00077 0.81902 D26 0.00920 0.00046 0.00545 0.00964 0.01507 0.02427 D27 -3.07095 0.00010 0.00384 0.00252 0.00636 -3.06458 D28 -0.01881 0.00012 0.00142 0.00193 0.00334 -0.01546 D29 3.13155 -0.00006 -0.00077 -0.00204 -0.00282 3.12873 D30 1.21001 -0.00029 -0.01070 -0.02634 -0.03703 1.17298 D31 -0.86223 -0.00066 -0.01010 -0.02893 -0.03902 -0.90125 D32 -2.96732 0.00040 -0.00905 -0.02309 -0.03214 -2.99945 D33 -2.98105 -0.00025 -0.00942 -0.02836 -0.03778 -3.01883 D34 1.22989 -0.00061 -0.00882 -0.03095 -0.03977 1.19012 D35 -0.87519 0.00045 -0.00777 -0.02511 -0.03289 -0.90808 D36 -0.88961 -0.00028 -0.01073 -0.02642 -0.03715 -0.92676 D37 -2.96185 -0.00065 -0.01013 -0.02901 -0.03914 -3.00099 D38 1.21625 0.00041 -0.00908 -0.02317 -0.03226 1.18399 D39 -0.08228 -0.00000 0.01141 -0.00435 0.00706 -0.07522 D40 -3.10530 0.00001 0.01306 -0.00224 0.01082 -3.09448 D41 1.91019 0.00012 0.01065 -0.00111 0.00953 1.91973 D42 -1.11283 0.00014 0.01229 0.00100 0.01329 -1.09954 D43 -2.25888 -0.00035 0.01277 -0.00869 0.00409 -2.25479 D44 1.00129 -0.00034 0.01442 -0.00658 0.00784 1.00913 D45 0.20901 0.00001 0.00209 -0.00255 -0.00046 0.20855 D46 -2.96343 0.00010 0.00453 -0.00210 0.00243 -2.96100 D47 -1.81030 -0.00047 0.00026 -0.00551 -0.00524 -1.81555 D48 1.30044 -0.00038 0.00270 -0.00506 -0.00236 1.29809 D49 2.37584 0.00032 0.00058 0.00109 0.00167 2.37751 D50 -0.79659 0.00041 0.00301 0.00155 0.00455 -0.79204 D51 -3.04655 0.00032 0.00206 0.00235 0.00441 -3.04213 D52 0.04960 0.00007 -0.00364 0.00357 -0.00007 0.04953 D53 -0.01903 0.00002 -0.00002 0.00034 0.00033 -0.01870 D54 3.07712 -0.00023 -0.00571 0.00156 -0.00415 3.07297 D55 -0.00913 0.00005 0.00136 -0.00160 -0.00023 -0.00936 D56 3.07302 0.00005 -0.00083 -0.00313 -0.00396 3.06907 D57 -3.03344 -0.00006 0.00304 0.00018 0.00322 -3.03021 D58 0.04871 -0.00006 0.00086 -0.00136 -0.00050 0.04821 D59 -3.13828 -0.00006 -0.00203 0.00248 0.00045 -3.13783 D60 -0.03565 0.00002 -0.00114 0.00150 0.00036 -0.03529 D61 0.04764 0.00018 0.00352 0.00124 0.00476 0.05240 D62 -3.13292 0.00025 0.00442 0.00026 0.00468 -3.12824 D63 -3.11973 0.00002 0.00186 -0.00278 -0.00092 -3.12065 D64 0.05842 0.00003 0.00362 -0.00444 -0.00081 0.05761 D65 0.06132 -0.00007 0.00094 -0.00181 -0.00087 0.06046 D66 -3.04371 -0.00006 0.00271 -0.00346 -0.00076 -3.04447 D67 -0.03157 0.00002 0.00000 0.00068 0.00068 -0.03089 D68 3.07168 0.00001 -0.00184 0.00242 0.00058 3.07225 D69 3.05803 -0.00010 -0.00325 -0.00082 -0.00407 3.05397 D70 -0.02305 0.00004 -0.00088 0.00087 -0.00001 -0.02305 D71 0.03753 -0.00023 -0.00078 -0.00394 -0.00472 0.03281 D72 3.10978 0.00014 0.00105 0.00396 0.00501 3.11480 D73 -3.07379 -0.00031 -0.00319 -0.00433 -0.00752 -3.08131 D74 -0.00153 0.00006 -0.00136 0.00357 0.00221 0.00068 D75 0.02038 -0.00068 -0.00801 -0.01321 -0.02120 -0.00083 D76 -3.13045 -0.00050 -0.00570 -0.00901 -0.01471 3.13802 D77 -3.12754 -0.00005 -0.00100 -0.00075 -0.00174 -3.12929 D78 0.00481 0.00013 0.00131 0.00344 0.00475 0.00956 D79 -3.10992 0.00015 -0.00093 0.00717 0.00625 -3.10367 D80 0.02892 0.00013 -0.00090 0.00690 0.00600 0.03492 D81 0.04140 -0.00005 -0.00336 0.00277 -0.00059 0.04081 D82 -3.10295 -0.00006 -0.00333 0.00250 -0.00083 -3.10379 D83 3.13955 0.00001 0.00021 0.00015 0.00035 3.13990 D84 0.00187 0.00001 0.00008 0.00036 0.00045 0.00231 D85 0.00070 0.00002 0.00019 0.00042 0.00060 0.00130 D86 -3.13698 0.00003 0.00006 0.00063 0.00069 -3.13629 D87 -3.13987 0.00000 -0.00003 -0.00011 -0.00013 -3.14000 D88 0.00193 0.00000 -0.00026 0.00030 0.00004 0.00197 D89 -0.00097 -0.00001 -0.00000 -0.00037 -0.00037 -0.00134 D90 3.14083 -0.00001 -0.00024 0.00004 -0.00020 3.14063 D91 -0.00019 -0.00001 -0.00019 -0.00009 -0.00028 -0.00047 D92 -3.14046 -0.00001 -0.00009 -0.00007 -0.00015 -3.14061 D93 3.13757 -0.00002 -0.00007 -0.00030 -0.00037 3.13719 D94 -0.00270 -0.00001 0.00004 -0.00028 -0.00024 -0.00295 D95 -0.00007 -0.00001 0.00002 -0.00029 -0.00027 -0.00034 D96 -3.14049 -0.00001 0.00001 -0.00023 -0.00022 -3.14071 D97 3.14021 -0.00001 -0.00009 -0.00031 -0.00040 3.13981 D98 -0.00021 -0.00001 -0.00010 -0.00025 -0.00034 -0.00056 D99 -0.00020 0.00002 0.00016 0.00033 0.00049 0.00029 D100 -3.14128 0.00000 0.00015 -0.00009 0.00006 -3.14123 D101 3.14022 0.00002 0.00017 0.00027 0.00044 3.14066 D102 -0.00086 0.00000 0.00016 -0.00015 0.00000 -0.00086 D103 0.00073 -0.00001 -0.00017 -0.00000 -0.00017 0.00056 D104 -3.14108 -0.00001 0.00007 -0.00041 -0.00034 -3.14142 D105 -3.14138 0.00001 -0.00015 0.00042 0.00027 -3.14111 D106 -0.00000 0.00000 0.00009 0.00001 0.00010 0.00010 Item Value Threshold Converged? Maximum Force 0.003272 0.000002 NO RMS Force 0.000550 0.000001 NO Maximum Displacement 0.162492 0.000006 NO RMS Displacement 0.029923 0.000004 NO Predicted change in Energy=-1.441211D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.178874 5.359890 7.772620 2 9 0 0.026282 7.366100 1.072540 3 9 0 2.824572 10.176802 4.812584 4 8 0 2.572390 5.942873 5.044166 5 1 0 1.624878 5.752422 5.046144 6 7 0 4.962902 6.149915 1.671255 7 7 0 4.800054 8.208777 2.630624 8 7 0 4.644078 7.226116 3.559803 9 7 0 1.766507 7.738027 8.783990 10 7 0 0.087310 9.104344 16.075525 11 6 0 4.992233 7.502714 1.525933 12 6 0 4.733166 6.016645 2.967174 13 6 0 4.274676 7.547673 4.917873 14 6 0 2.755587 7.341836 5.153946 15 6 0 1.966943 8.106891 4.043772 16 6 0 1.284127 7.387125 3.061399 17 6 0 0.687767 8.075664 2.014032 18 6 0 0.714487 9.468963 1.934904 19 6 0 1.419215 10.166393 2.896678 20 6 0 2.039514 9.493474 3.916571 21 6 0 2.364416 7.857393 6.480959 22 6 0 2.083956 7.136567 7.624198 23 6 0 1.816982 5.513284 9.413959 24 6 0 1.626362 6.853604 9.784742 25 6 0 1.296189 7.312595 11.136460 26 6 0 1.188490 6.413990 12.208456 27 6 0 0.877580 6.864362 13.480588 28 6 0 0.668070 8.234075 13.702452 29 6 0 0.774371 9.142126 12.636707 30 6 0 1.085682 8.680184 11.369741 31 6 0 0.349086 8.702221 15.009567 32 1 0 5.167842 7.988533 0.576197 33 1 0 4.627500 5.094420 3.518989 34 1 0 1.246781 6.304921 3.070997 35 1 0 0.151410 9.955877 1.139946 36 1 0 2.308971 8.934920 6.594084 37 1 0 1.745927 4.633577 10.038891 38 1 0 1.351055 5.352422 12.056865 39 1 0 0.796749 6.164916 14.304811 40 1 0 0.612361 10.199966 12.810816 41 1 0 1.169968 9.374129 10.540998 42 1 0 4.552844 8.583302 5.102200 43 1 0 4.816846 6.895969 5.606847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317759 0.000000 3 F 5.690464 5.451459 0.000000 4 O 2.817656 4.927682 4.247750 0.000000 5 H 2.809744 4.577007 4.590093 0.966465 0.000000 6 N 6.752896 5.119354 5.536806 4.139317 4.763432 7 N 6.436370 5.091820 3.540706 3.990237 4.685100 8 N 5.225691 5.246914 3.686002 2.853408 3.673765 9 N 2.616955 7.914113 4.779037 4.225909 4.234876 10 N 9.345256 15.103469 11.640301 11.741439 11.629563 11 C 7.178285 4.988476 4.759367 4.546065 5.176340 12 C 5.481609 5.250279 4.935096 2.998048 3.748785 13 C 4.162734 5.733097 3.004365 2.342885 3.203250 14 C 3.334390 4.909946 2.856278 1.415171 1.953550 15 C 4.636295 3.625349 2.368783 2.459741 2.581720 16 C 5.206328 2.353333 3.636196 2.770713 2.593758 17 C 6.539125 1.351832 4.100318 4.157200 3.933108 18 C 7.287512 2.374728 3.637930 5.054960 4.931663 19 C 6.888712 3.620688 2.376097 4.876437 4.913821 20 C 5.654648 4.082565 1.373351 3.763269 3.929800 21 C 2.817859 5.912633 2.893938 2.402709 2.652642 22 C 1.785390 6.871021 4.206746 2.884447 2.961920 23 C 1.687747 8.730338 6.628446 4.455365 4.378572 24 C 2.566143 8.872732 6.099320 4.919092 4.864865 25 C 3.988435 10.143866 7.108519 6.373451 6.295563 26 C 4.665687 11.236808 8.457804 7.311921 7.206026 27 C 6.044643 12.447333 9.481421 8.654175 8.540182 28 C 6.760649 12.675959 9.351708 9.156525 9.055702 29 C 6.319595 11.723646 8.154188 8.432958 8.356441 30 C 5.015845 10.434629 6.946936 7.050962 6.989306 31 C 8.178796 14.004647 10.596268 10.576686 10.468942 32 H 8.223879 5.202827 5.312853 5.557323 6.126435 33 H 4.915243 5.684791 5.545678 2.696203 3.432333 34 H 4.885400 2.570904 4.529240 2.404520 2.085526 35 H 8.320220 2.593674 4.547843 6.099859 5.924401 36 H 3.766524 6.177323 2.232008 3.379938 3.604496 37 H 2.418876 9.529917 7.694486 5.229204 5.118006 38 H 4.363496 11.245680 8.827542 7.142705 7.027459 39 H 6.725166 13.308999 10.502841 9.431954 9.304776 40 H 7.159869 12.089723 8.298562 9.071130 9.005330 41 H 4.979551 9.746379 6.016372 6.629892 6.596751 42 H 4.812198 6.181384 2.368553 3.301125 4.073083 43 H 3.742861 6.612901 3.919678 2.502516 3.436677 6 7 8 9 10 6 N 0.000000 7 N 2.277240 0.000000 8 N 2.196923 1.361369 0.000000 9 N 7.958017 6.876622 5.986201 0.000000 10 N 15.491386 14.275061 13.451214 7.606116 0.000000 11 C 1.360898 1.325066 2.081910 7.946073 15.437426 12 C 1.322855 2.218825 1.349802 6.752745 14.245937 13 C 3.601098 2.438153 1.443679 4.612376 12.018755 14 C 4.292091 3.361337 2.474082 3.783182 11.380115 15 C 4.293526 3.167632 2.859553 4.758771 12.218469 16 C 4.122690 3.636265 3.400529 5.753597 13.181377 17 C 4.701360 4.160386 4.331690 6.863674 14.111850 18 C 5.397650 4.331739 4.807530 7.142329 14.159218 19 C 5.494677 3.915752 4.414148 6.377932 13.288489 20 C 4.976649 3.305252 3.471592 5.181496 12.320823 21 C 5.727203 4.569560 3.758792 2.382372 9.939608 22 C 6.685756 5.784687 4.804325 1.344488 8.904138 23 C 8.381621 7.885305 6.722902 2.312767 7.762985 24 C 8.800929 7.942935 6.927860 1.342888 6.856271 25 C 10.216981 9.242806 8.283813 2.436453 5.391300 26 C 11.195915 10.392282 9.348788 3.716738 4.837853 27 C 12.516414 11.615291 10.617879 4.859168 3.517918 28 C 12.943685 11.817754 10.940655 5.063980 2.593478 29 C 12.113557 10.825847 10.051662 4.218917 3.506985 30 C 10.746893 9.507416 8.704690 2.835011 4.829188 31 C 14.342668 13.164074 12.317586 6.457287 1.168972 32 H 2.149806 2.098677 3.123702 8.888177 16.348883 33 H 2.154225 3.243176 2.132151 6.549364 13.941284 34 H 3.974024 4.055164 3.553753 5.912885 13.352861 35 H 6.157767 5.185015 5.787173 8.121503 14.959971 36 H 6.247708 4.737278 4.192803 2.553920 9.739722 37 H 9.092059 8.774518 7.556396 3.348554 7.692835 38 H 11.024623 10.435917 9.303482 4.071292 5.641241 39 H 13.302774 12.509615 11.462255 5.821905 3.504136 40 H 12.626161 11.186506 10.520445 4.858860 3.483445 41 H 10.171246 8.781206 8.088293 2.473816 5.645876 42 H 4.226216 2.511985 2.056518 4.694011 11.858597 43 H 4.008343 3.252945 2.080681 4.484180 11.697805 11 12 13 14 15 11 C 0.000000 12 C 2.086311 0.000000 13 C 3.467300 2.521802 0.000000 14 C 4.265085 3.232479 1.551042 0.000000 15 C 3.982076 3.630452 2.530298 1.561971 0.000000 16 C 4.015105 3.712542 3.523586 2.558515 1.396194 17 C 4.369776 4.638243 4.645103 3.830593 2.399398 18 C 4.725728 5.397580 5.026371 4.364973 2.805568 19 C 4.662680 5.311087 4.369964 3.854773 2.420203 20 C 4.289153 4.499496 3.128051 2.583294 1.394296 21 C 5.619920 4.620174 2.487621 1.476407 2.481957 22 C 6.766164 5.473610 3.506060 2.568145 3.711423 23 C 8.732755 7.093556 5.513056 4.729936 5.965583 24 C 8.941944 7.538698 5.584059 4.791429 5.886039 25 C 10.298501 8.957094 6.899092 6.158017 7.168475 26 C 11.391667 9.905751 7.997649 7.285795 8.374602 27 C 12.659054 11.230140 9.237276 8.549144 9.580401 28 C 12.942214 11.691372 9.520902 8.844816 9.746452 29 C 11.996972 10.905988 8.624084 7.947200 8.736845 30 C 10.655897 9.539482 7.285525 6.573878 7.401020 31 C 14.311046 13.093957 10.889698 10.235974 11.100474 32 H 1.081136 3.129546 4.454464 5.214688 4.720576 33 H 3.147251 1.079891 2.846016 3.350823 4.053263 34 H 4.224967 3.499824 3.758129 2.773151 2.170719 35 H 5.440640 6.312591 6.088801 5.452260 3.891930 36 H 5.910776 5.248574 2.932258 2.193486 2.703092 37 H 9.552011 7.800362 6.411814 5.675982 6.932114 38 H 11.348236 9.721232 8.020716 7.319888 8.495650 39 H 13.516343 12.002474 10.105573 9.431889 10.508546 40 H 12.401897 11.462046 9.096470 8.449260 9.114654 41 H 9.969118 9.018419 6.677926 5.971996 6.667458 42 H 3.761705 3.343438 1.088063 2.184960 2.834453 43 H 4.129499 2.783538 1.092406 2.157013 3.468643 16 17 18 19 20 16 C 0.000000 17 C 1.388060 0.000000 18 C 2.434652 1.395800 0.000000 19 C 2.787421 2.384371 1.381325 0.000000 20 C 2.395546 2.730762 2.383968 1.370318 0.000000 21 C 3.616845 4.776215 5.097650 4.367145 3.059152 22 C 4.639142 5.857065 6.299490 5.654306 4.393573 23 C 6.644564 7.912006 8.532242 8.017767 6.790634 24 C 6.753156 7.922015 8.324156 7.646104 6.447871 25 C 8.075414 9.174483 9.468734 8.720855 7.578625 26 C 9.199173 10.341091 10.728625 10.042060 8.886103 27 C 10.440214 11.531921 11.836949 11.100267 9.986628 28 C 10.692467 11.689510 11.832256 11.002855 9.961446 29 C 9.748149 10.676426 10.706960 9.814944 8.818436 30 C 8.410703 9.383660 9.475025 8.608883 7.557842 31 C 12.056637 13.015038 13.102222 12.247900 11.248919 32 H 4.649856 4.705957 4.885707 4.917306 4.817612 33 H 4.079709 5.164708 6.079278 6.033678 5.119319 34 H 1.082891 2.136634 3.403705 3.869249 3.392683 35 H 3.401987 2.141706 1.089082 2.176638 3.389454 36 H 3.990720 4.933914 4.953336 3.997375 2.748394 37 H 7.515363 8.795796 9.493126 9.040465 7.822250 38 H 9.222955 10.426624 10.945557 10.348333 9.158967 39 H 11.320144 12.438894 12.803831 12.105569 10.979039 40 H 10.169291 11.004040 10.900929 9.946974 9.035679 41 H 7.739872 8.638731 8.618660 7.689307 6.682319 42 H 4.034876 4.973259 5.054617 4.146099 2.924203 43 H 4.381854 5.599044 6.077238 5.439171 4.161447 21 22 23 24 25 21 C 0.000000 22 C 1.380305 0.000000 23 C 3.794341 2.430960 0.000000 24 C 3.530906 2.226525 1.403665 0.000000 25 C 4.807453 3.603824 2.544751 1.465206 0.000000 26 C 6.022494 4.726458 3.002580 2.501876 1.402949 27 C 7.224376 5.985545 4.386953 3.770950 2.423032 28 C 7.427614 6.336752 5.207098 4.262918 2.797852 29 C 6.486295 5.555406 4.964035 3.754587 2.422854 30 C 5.119799 4.172338 3.793302 2.478094 1.403222 31 C 8.804116 7.746272 6.605669 5.687496 4.222443 32 H 6.537782 7.740187 9.770422 9.931135 11.267907 33 H 4.639917 5.243349 6.544091 7.166674 8.604870 34 H 3.909874 4.703630 6.417553 6.746815 8.128317 35 H 6.150402 7.329991 9.537822 9.302262 10.403256 36 H 1.084867 2.084667 4.461091 3.870158 4.928573 37 H 4.840909 3.494276 1.081422 2.237724 2.929857 38 H 6.196169 4.834134 2.688478 2.737130 2.166203 39 H 8.156882 6.872525 5.038446 4.646889 3.406620 40 H 6.973123 6.200889 5.912253 4.624225 3.407051 41 H 4.495678 3.788111 4.073692 2.670817 2.149518 42 H 2.686472 3.814304 5.958289 5.786393 6.973721 43 H 2.775395 3.405331 5.040348 5.256976 6.568502 26 27 28 29 30 26 C 0.000000 27 C 1.384854 0.000000 28 C 2.411550 1.403294 0.000000 29 C 2.792422 2.431254 1.404161 0.000000 30 C 2.418604 2.792166 2.411421 1.384019 0.000000 31 C 3.713061 2.448430 1.424592 2.450479 3.713676 32 H 12.394509 13.645270 13.878285 12.887562 11.560406 33 H 9.437949 10.790182 11.368264 10.694078 9.329334 34 H 9.138296 10.431149 10.820553 9.988780 8.633480 35 H 11.667579 12.742693 12.690472 11.542347 10.351278 36 H 6.255536 7.332122 7.328889 6.237886 4.936418 37 H 2.861402 4.192339 5.248528 5.293353 4.310697 38 H 1.084589 2.130054 3.387972 3.876937 3.408308 39 H 2.147139 1.084021 2.158893 3.412749 3.876170 40 H 3.876645 3.412505 2.159361 1.084244 2.147200 41 H 3.397526 3.876289 3.398001 2.145302 1.084195 42 H 8.156204 9.309119 9.443397 8.447363 7.163286 43 H 7.548411 8.804238 9.194655 8.414616 7.093374 31 32 33 34 35 31 C 0.000000 32 H 15.233250 0.000000 33 H 12.781018 4.162678 0.000000 34 H 12.209929 4.943005 3.618739 0.000000 35 H 13.927567 5.417827 7.023460 4.272970 0.000000 36 H 8.643821 6.729321 5.438863 4.522973 5.953574 37 H 6.573633 10.606970 7.143175 7.182903 10.490976 38 H 4.576411 12.382353 9.148605 9.036811 11.908403 39 H 2.671142 14.522633 11.495850 11.243697 13.715011 40 H 2.673399 13.241176 11.336930 10.508946 11.682520 41 H 4.592757 10.825900 8.920709 8.076315 9.473947 42 H 10.762975 4.606156 3.832026 4.499651 6.079149 43 H 10.565726 5.159877 2.764160 4.418737 7.147205 36 37 38 39 40 36 H 0.000000 37 H 5.539428 0.000000 38 H 6.602565 2.178274 0.000000 39 H 8.331569 4.630768 2.453704 0.000000 40 H 6.567083 6.320857 4.961128 4.306698 0.000000 41 H 4.131387 4.801737 4.301717 4.960306 2.478912 42 H 2.717411 6.917371 8.310078 10.229608 8.807029 43 H 3.379556 5.847391 7.483113 9.609901 8.971692 41 42 43 41 H 0.000000 42 H 6.453664 0.000000 43 H 6.617163 1.780858 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): 0.3433104 0.0570422 0.0542920 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 2808.5893540750 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-20331.chk" B after Tr= -0.052229 0.025488 -0.013429 Rot= 0.999998 -0.000437 0.000104 0.001871 Ang= -0.22 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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 690. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 772 623. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2614 628. Error on total polarization charges = 0.00977 SCF Done: E(RM06L) = -1754.61752305 A.U. after 16 cycles NFock= 16 Conv=0.85D-08 -V/T= 2.0065 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 0.000698823 -0.000364568 -0.000615965 2 9 0.000319403 0.000381482 0.000366130 3 9 0.000005077 -0.000042451 0.000487962 4 8 0.000429118 -0.000342952 0.000442056 5 1 -0.000543711 0.000006597 -0.000019387 6 7 0.000179321 0.000569711 0.000648921 7 7 0.000087397 -0.000537410 -0.000342001 8 7 -0.000306910 -0.000049182 0.001228905 9 7 0.000213106 -0.000033010 0.000242991 10 7 0.000049055 -0.000685722 0.000034118 11 6 -0.000135786 0.000291689 -0.000859935 12 6 -0.000047179 -0.000124701 -0.000393118 13 6 0.000187126 -0.000264076 -0.000414924 14 6 0.000307779 0.000788268 -0.000575277 15 6 0.000024979 -0.000470028 -0.000034979 16 6 -0.000218135 0.000144792 0.000265035 17 6 -0.000261249 -0.000457349 -0.000178398 18 6 0.000202130 0.000623310 0.000095735 19 6 -0.000180702 -0.001216485 -0.000041229 20 6 0.000053174 0.000583286 -0.000324950 21 6 -0.000248489 0.000015327 0.000242698 22 6 -0.000537512 0.000382027 -0.000064316 23 6 -0.000648858 0.000270881 0.000341195 24 6 0.000402509 -0.000086810 -0.000383101 25 6 0.000051908 -0.000236603 -0.000026171 26 6 -0.000081367 0.000353410 0.000198005 27 6 0.000105010 0.000088456 -0.000643751 28 6 -0.000018649 -0.000609243 0.000412246 29 6 0.000047423 -0.000355684 -0.000131826 30 6 -0.000136783 0.000161516 0.000342995 31 6 -0.000081453 0.001445063 -0.000231704 32 1 0.000078873 0.000100864 -0.000216064 33 1 -0.000056702 -0.000173195 0.000076917 34 1 0.000117521 -0.000178773 -0.000177247 35 1 -0.000020088 0.000089443 -0.000058853 36 1 -0.000035141 0.000232531 -0.000045114 37 1 -0.000062889 -0.000065879 0.000146701 38 1 0.000064907 -0.000248529 -0.000091054 39 1 -0.000024545 -0.000101011 0.000170461 40 1 -0.000043468 0.000213811 0.000087837 41 1 0.000041601 0.000029967 -0.000151771 42 1 -0.000085185 0.000093829 0.000073863 43 1 0.000108561 -0.000222604 0.000116365 ------------------------------------------------------------------- Cartesian Forces: Max 0.001445063 RMS 0.000362198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001450853 RMS 0.000230603 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= -1.03D-04 DEPred=-1.44D-04 R= 7.17D-01 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 3.9658D-01 3.8262D-01 Trust test= 7.17D-01 RLast= 1.28D-01 DXMaxT set to 3.83D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00277 0.00931 0.01092 0.01164 0.01197 Eigenvalues --- 0.01378 0.01436 0.01526 0.01572 0.01680 Eigenvalues --- 0.01753 0.01800 0.01828 0.01872 0.02007 Eigenvalues --- 0.02044 0.02050 0.02122 0.02129 0.02137 Eigenvalues --- 0.02165 0.02172 0.02172 0.02178 0.02199 Eigenvalues --- 0.02209 0.02212 0.02224 0.02258 0.02278 Eigenvalues --- 0.02317 0.02368 0.02442 0.02460 0.02497 Eigenvalues --- 0.02663 0.04176 0.04519 0.05490 0.06594 Eigenvalues --- 0.07094 0.07536 0.09304 0.12440 0.13044 Eigenvalues --- 0.15986 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16137 Eigenvalues --- 0.16260 0.17178 0.18929 0.22003 0.22115 Eigenvalues --- 0.22418 0.22976 0.23474 0.23537 0.23661 Eigenvalues --- 0.23756 0.24040 0.24797 0.24876 0.24932 Eigenvalues --- 0.24986 0.24994 0.24999 0.25028 0.25620 Eigenvalues --- 0.26360 0.26590 0.27202 0.27747 0.34108 Eigenvalues --- 0.34229 0.34679 0.34776 0.34837 0.35038 Eigenvalues --- 0.35137 0.35149 0.35176 0.35297 0.35412 Eigenvalues --- 0.35586 0.35626 0.35895 0.36260 0.38291 Eigenvalues --- 0.39536 0.41370 0.41408 0.41688 0.42287 Eigenvalues --- 0.43367 0.44159 0.44751 0.45151 0.45373 Eigenvalues --- 0.46036 0.46443 0.46667 0.46704 0.48434 Eigenvalues --- 0.48839 0.49062 0.50715 0.51218 0.51578 Eigenvalues --- 0.53179 0.53367 0.53770 0.54965 0.56336 Eigenvalues --- 0.58414 0.62325 1.22450 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-9.43778039D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.68494 0.31506 Iteration 1 RMS(Cart)= 0.01321260 RMS(Int)= 0.00009111 Iteration 2 RMS(Cart)= 0.00012317 RMS(Int)= 0.00000400 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37390 0.00028 -0.00011 0.00078 0.00067 3.37457 R2 3.18938 0.00053 -0.00032 0.00134 0.00102 3.19040 R3 2.55459 -0.00061 0.00004 -0.00059 -0.00055 2.55405 R4 2.59526 0.00030 -0.00056 0.00158 0.00102 2.59628 R5 1.82635 0.00053 -0.00049 0.00149 0.00099 1.82735 R6 2.67429 0.00031 0.00003 0.00030 0.00033 2.67461 R7 2.57172 -0.00016 0.00021 -0.00060 -0.00039 2.57134 R8 2.49983 0.00011 -0.00003 0.00023 0.00020 2.50004 R9 2.57261 0.00057 -0.00004 0.00073 0.00069 2.57330 R10 2.50401 -0.00002 -0.00009 0.00016 0.00008 2.50409 R11 2.55076 0.00012 -0.00005 0.00017 0.00012 2.55087 R12 2.72816 -0.00020 0.00005 -0.00034 -0.00028 2.72788 R13 2.54071 -0.00017 -0.00023 0.00032 0.00009 2.54080 R14 2.53769 -0.00032 0.00028 -0.00095 -0.00067 2.53702 R15 2.20904 -0.00022 0.00007 -0.00024 -0.00016 2.20887 R16 2.04305 0.00025 -0.00037 0.00110 0.00073 2.04378 R17 2.04070 0.00019 -0.00040 0.00105 0.00065 2.04135 R18 2.93104 -0.00003 -0.00020 0.00037 0.00017 2.93122 R19 2.05614 0.00008 -0.00050 0.00116 0.00065 2.05680 R20 2.06435 0.00026 -0.00039 0.00113 0.00074 2.06509 R21 2.95170 -0.00056 0.00139 -0.00369 -0.00230 2.94940 R22 2.79000 0.00004 -0.00036 0.00095 0.00058 2.79059 R23 2.63842 -0.00001 -0.00024 0.00046 0.00022 2.63865 R24 2.63484 -0.00014 0.00093 -0.00180 -0.00087 2.63396 R25 2.62305 0.00006 -0.00008 0.00023 0.00015 2.62320 R26 2.04637 0.00017 -0.00026 0.00079 0.00053 2.04690 R27 2.63768 0.00016 0.00031 -0.00046 -0.00015 2.63753 R28 2.61033 -0.00058 -0.00013 -0.00028 -0.00041 2.60992 R29 2.05807 0.00009 -0.00028 0.00068 0.00041 2.05847 R30 2.58953 -0.00050 -0.00011 -0.00027 -0.00038 2.58915 R31 2.60840 -0.00038 -0.00005 -0.00038 -0.00043 2.60797 R32 2.05010 0.00023 -0.00038 0.00089 0.00052 2.05062 R33 2.65254 -0.00016 -0.00009 0.00006 -0.00003 2.65251 R34 2.04359 0.00014 -0.00033 0.00084 0.00051 2.04410 R35 2.76884 -0.00001 0.00008 -0.00018 -0.00010 2.76874 R36 2.65119 -0.00015 0.00011 -0.00039 -0.00028 2.65091 R37 2.65170 0.00014 0.00016 -0.00012 0.00004 2.65174 R38 2.61699 -0.00016 -0.00011 0.00002 -0.00008 2.61691 R39 2.04958 0.00027 -0.00042 0.00121 0.00079 2.05036 R40 2.65184 0.00011 0.00014 -0.00013 0.00001 2.65185 R41 2.04850 0.00020 -0.00035 0.00097 0.00062 2.04912 R42 2.65348 -0.00011 0.00008 -0.00029 -0.00021 2.65327 R43 2.69209 0.00007 -0.00022 0.00052 0.00030 2.69239 R44 2.61542 -0.00014 -0.00015 0.00012 -0.00003 2.61539 R45 2.04892 0.00023 -0.00032 0.00096 0.00063 2.04956 R46 2.04883 0.00014 -0.00034 0.00085 0.00051 2.04934 A1 1.54980 -0.00031 -0.00010 -0.00034 -0.00040 1.54939 A2 1.89817 -0.00020 0.00069 -0.00196 -0.00127 1.89690 A3 1.78084 0.00069 -0.00041 0.00238 0.00197 1.78281 A4 1.77319 0.00070 -0.00057 0.00294 0.00237 1.77556 A5 1.91723 -0.00052 0.00039 -0.00187 -0.00147 1.91576 A6 2.10668 -0.00005 -0.00021 0.00032 0.00010 2.10679 A7 2.25168 0.00058 -0.00016 0.00152 0.00135 2.25303 A8 1.95289 -0.00010 -0.00033 0.00031 -0.00000 1.95289 A9 2.02365 -0.00075 0.00057 -0.00317 -0.00260 2.02105 A10 2.14598 0.00037 -0.00024 0.00146 0.00121 2.14720 A11 2.11353 0.00038 -0.00034 0.00172 0.00137 2.11490 A12 1.92976 -0.00011 -0.00001 -0.00027 -0.00028 1.92947 A13 2.21882 0.00004 0.00012 -0.00013 -0.00000 2.21882 A14 2.13460 0.00007 -0.00012 0.00041 0.00029 2.13488 A15 1.94359 -0.00007 -0.00045 0.00078 0.00033 1.94392 A16 1.88173 -0.00001 0.00025 -0.00124 -0.00099 1.88074 A17 1.91073 0.00011 0.00009 0.00089 0.00098 1.91171 A18 1.92935 -0.00011 0.00032 -0.00183 -0.00151 1.92784 A19 1.88696 0.00006 0.00019 0.00033 0.00052 1.88748 A20 1.91144 0.00003 -0.00041 0.00111 0.00070 1.91214 A21 1.81952 -0.00005 -0.00089 0.00219 0.00130 1.82082 A22 1.94303 0.00021 -0.00056 0.00119 0.00063 1.94366 A23 1.96127 -0.00013 -0.00101 0.00071 -0.00030 1.96096 A24 1.89792 0.00001 0.00104 -0.00201 -0.00097 1.89695 A25 1.92831 0.00027 0.00035 0.00020 0.00055 1.92887 A26 1.91136 -0.00029 0.00105 -0.00217 -0.00112 1.91025 A27 2.08807 0.00056 -0.00144 0.00311 0.00168 2.08975 A28 2.12428 -0.00072 0.00180 -0.00401 -0.00220 2.12208 A29 2.06455 0.00016 -0.00025 0.00067 0.00043 2.06498 A30 2.07751 -0.00020 0.00044 -0.00111 -0.00068 2.07683 A31 2.12448 0.00018 -0.00046 0.00110 0.00063 2.12511 A32 2.08014 0.00001 0.00008 -0.00021 -0.00013 2.08000 A33 2.06619 0.00009 -0.00012 0.00034 0.00022 2.06640 A34 2.08729 -0.00010 0.00031 -0.00088 -0.00057 2.08672 A35 2.12905 0.00002 -0.00019 0.00060 0.00041 2.12946 A36 2.06495 -0.00024 -0.00012 -0.00024 -0.00036 2.06459 A37 2.06891 0.00017 0.00002 0.00037 0.00039 2.06930 A38 2.14870 0.00007 0.00010 -0.00013 -0.00003 2.14867 A39 2.09580 0.00052 0.00040 -0.00004 0.00037 2.09617 A40 2.05448 -0.00020 0.00138 -0.00270 -0.00131 2.05317 A41 2.09441 0.00047 -0.00102 0.00247 0.00145 2.09586 A42 2.13257 -0.00025 -0.00031 0.00020 -0.00011 2.13247 A43 2.23435 -0.00037 -0.00058 -0.00001 -0.00059 2.23376 A44 2.04216 0.00012 0.00061 -0.00060 0.00001 2.04217 A45 2.00638 0.00025 -0.00004 0.00066 0.00062 2.00699 A46 1.96710 0.00022 0.00033 -0.00018 0.00018 1.96727 A47 2.18673 -0.00032 -0.00056 0.00037 -0.00019 2.18655 A48 2.12802 0.00009 0.00007 -0.00009 -0.00002 2.12800 A49 1.95282 -0.00002 0.00009 -0.00022 -0.00009 1.95273 A50 2.09687 0.00010 -0.00031 0.00091 0.00061 2.09749 A51 2.23342 -0.00008 0.00023 -0.00075 -0.00052 2.23291 A52 2.00187 0.00021 0.00003 0.00033 0.00037 2.00225 A53 2.09984 -0.00021 0.00010 -0.00061 -0.00051 2.09932 A54 2.18147 -0.00000 -0.00015 0.00029 0.00014 2.18161 A55 2.11949 0.00009 -0.00033 0.00080 0.00047 2.11996 A56 2.08573 -0.00003 0.00018 -0.00043 -0.00024 2.08549 A57 2.07796 -0.00005 0.00015 -0.00038 -0.00023 2.07773 A58 2.10696 -0.00002 -0.00010 0.00010 0.00000 2.10696 A59 2.10437 -0.00005 0.00016 -0.00046 -0.00030 2.10407 A60 2.07185 0.00007 -0.00006 0.00036 0.00029 2.07215 A61 2.08999 0.00013 -0.00015 0.00059 0.00044 2.09043 A62 2.10059 -0.00003 -0.00015 0.00023 0.00008 2.10067 A63 2.09261 -0.00010 0.00030 -0.00082 -0.00052 2.09209 A64 2.09429 -0.00014 0.00034 -0.00095 -0.00060 2.09369 A65 2.09353 0.00039 -0.00003 0.00089 0.00086 2.09439 A66 2.09537 -0.00025 -0.00031 0.00005 -0.00026 2.09511 A67 2.08976 0.00005 -0.00027 0.00061 0.00034 2.09011 A68 2.09179 -0.00008 0.00032 -0.00084 -0.00052 2.09128 A69 2.10163 0.00003 -0.00005 0.00023 0.00017 2.10180 A70 2.10740 0.00003 0.00004 0.00001 0.00005 2.10745 A71 2.07723 -0.00010 0.00024 -0.00076 -0.00052 2.07672 A72 2.09855 0.00006 -0.00028 0.00074 0.00047 2.09901 A73 3.15797 -0.00145 -0.00788 -0.02883 -0.03671 3.12126 A74 3.14244 -0.00004 -0.00045 -0.00040 -0.00086 3.14159 D1 -0.02091 0.00029 0.00717 -0.00477 0.00240 -0.01850 D2 3.06585 0.00015 0.00435 -0.00251 0.00184 3.06768 D3 0.01183 -0.00028 -0.00748 0.00544 -0.00205 0.00978 D4 3.14145 -0.00009 -0.00189 0.00065 -0.00124 3.14021 D5 -2.99197 0.00007 -0.00204 0.00570 0.00367 -2.98831 D6 -0.94874 0.00015 -0.00159 0.00516 0.00357 -0.94517 D7 1.20259 -0.00016 -0.00138 0.00374 0.00236 1.20495 D8 0.00122 0.00015 0.00216 -0.00145 0.00071 0.00192 D9 3.13485 -0.00001 0.00040 -0.00099 -0.00059 3.13427 D10 -0.00980 -0.00013 -0.00195 0.00121 -0.00074 -0.01054 D11 3.13526 -0.00006 0.00030 -0.00154 -0.00124 3.13402 D12 -0.01319 0.00001 0.00009 -0.00021 -0.00012 -0.01331 D13 -3.03411 -0.00004 -0.00003 -0.00008 -0.00011 -3.03422 D14 0.00745 -0.00010 -0.00143 0.00106 -0.00037 0.00708 D15 -3.12635 0.00005 0.00030 0.00060 0.00090 -3.12545 D16 0.01530 0.00007 0.00126 -0.00071 0.00055 0.01586 D17 -3.12957 0.00001 -0.00086 0.00189 0.00103 -3.12854 D18 3.02329 0.00006 0.00140 -0.00100 0.00040 3.02369 D19 -0.12158 -0.00000 -0.00072 0.00160 0.00088 -0.12071 D20 1.72870 -0.00013 0.00042 -0.00298 -0.00256 1.72614 D21 -0.39065 0.00005 0.00013 -0.00038 -0.00025 -0.39090 D22 -2.46882 -0.00003 0.00043 -0.00149 -0.00106 -2.46988 D23 -1.26665 -0.00010 0.00023 -0.00253 -0.00230 -1.26895 D24 2.89718 0.00009 -0.00005 0.00006 0.00001 2.89719 D25 0.81902 -0.00000 0.00024 -0.00105 -0.00081 0.81821 D26 0.02427 -0.00020 -0.00475 0.00268 -0.00207 0.02220 D27 -3.06458 -0.00005 -0.00200 0.00049 -0.00152 -3.06610 D28 -0.01546 -0.00001 -0.00105 0.00156 0.00051 -0.01496 D29 3.12873 0.00007 0.00089 0.00061 0.00150 3.13024 D30 1.17298 0.00028 0.01167 0.00281 0.01448 1.18746 D31 -0.90125 0.00006 0.01229 0.00123 0.01353 -0.88772 D32 -2.99945 0.00024 0.01013 0.00505 0.01517 -2.98428 D33 -3.01883 0.00014 0.01190 0.00054 0.01245 -3.00638 D34 1.19012 -0.00008 0.01253 -0.00104 0.01149 1.20162 D35 -0.90808 0.00011 0.01036 0.00278 0.01314 -0.89494 D36 -0.92676 0.00015 0.01170 0.00103 0.01273 -0.91403 D37 -3.00099 -0.00007 0.01233 -0.00055 0.01178 -2.98921 D38 1.18399 0.00012 0.01016 0.00326 0.01342 1.19741 D39 -0.07522 -0.00024 -0.00222 0.00165 -0.00057 -0.07579 D40 -3.09448 -0.00029 -0.00341 0.00373 0.00032 -3.09416 D41 1.91973 -0.00017 -0.00300 0.00378 0.00078 1.92051 D42 -1.09954 -0.00023 -0.00419 0.00586 0.00167 -1.09787 D43 -2.25479 -0.00002 -0.00129 0.00147 0.00018 -2.25461 D44 1.00913 -0.00007 -0.00247 0.00355 0.00107 1.01020 D45 0.20855 0.00001 0.00014 0.00007 0.00022 0.20877 D46 -2.96100 0.00004 -0.00076 0.00275 0.00199 -2.95901 D47 -1.81555 -0.00002 0.00165 -0.00322 -0.00157 -1.81711 D48 1.29809 0.00000 0.00074 -0.00054 0.00020 1.29829 D49 2.37751 -0.00002 -0.00053 0.00052 -0.00001 2.37750 D50 -0.79204 0.00001 -0.00143 0.00319 0.00176 -0.79028 D51 -3.04213 0.00007 -0.00139 0.00331 0.00192 -3.04022 D52 0.04953 -0.00008 0.00002 -0.00205 -0.00203 0.04750 D53 -0.01870 0.00006 -0.00010 0.00097 0.00087 -0.01783 D54 3.07297 -0.00009 0.00131 -0.00439 -0.00308 3.06988 D55 -0.00936 -0.00019 0.00007 -0.00223 -0.00216 -0.01152 D56 3.06907 0.00004 0.00125 -0.00270 -0.00146 3.06761 D57 -3.03021 -0.00027 -0.00102 -0.00035 -0.00137 -3.03158 D58 0.04821 -0.00004 0.00016 -0.00083 -0.00067 0.04754 D59 -3.13783 -0.00008 -0.00014 -0.00150 -0.00164 -3.13948 D60 -0.03529 -0.00002 -0.00011 0.00008 -0.00004 -0.03533 D61 0.05240 0.00006 -0.00150 0.00368 0.00218 0.05458 D62 -3.12824 0.00012 -0.00147 0.00526 0.00379 -3.12446 D63 -3.12065 0.00002 0.00029 0.00031 0.00060 -3.12005 D64 0.05761 0.00005 0.00026 0.00037 0.00062 0.05823 D65 0.06046 -0.00005 0.00027 -0.00131 -0.00104 0.05942 D66 -3.04447 -0.00002 0.00024 -0.00126 -0.00102 -3.04549 D67 -0.03089 0.00007 -0.00022 0.00147 0.00125 -0.02963 D68 3.07225 0.00004 -0.00018 0.00142 0.00124 3.07349 D69 3.05397 0.00019 0.00128 -0.00107 0.00021 3.05417 D70 -0.02305 -0.00002 0.00000 -0.00041 -0.00041 -0.02346 D71 0.03281 0.00009 0.00149 -0.00065 0.00084 0.03365 D72 3.11480 -0.00006 -0.00158 0.00180 0.00022 3.11502 D73 -3.08131 0.00007 0.00237 -0.00326 -0.00089 -3.08220 D74 0.00068 -0.00008 -0.00070 -0.00081 -0.00151 -0.00083 D75 -0.00083 0.00024 0.00668 -0.00531 0.00137 0.00055 D76 3.13802 0.00015 0.00464 -0.00431 0.00032 3.13834 D77 -3.12929 0.00002 0.00055 -0.00007 0.00048 -3.12881 D78 0.00956 -0.00006 -0.00150 0.00092 -0.00057 0.00899 D79 -3.10367 -0.00001 -0.00197 0.00407 0.00210 -3.10158 D80 0.03492 0.00000 -0.00189 0.00423 0.00234 0.03726 D81 0.04081 0.00008 0.00019 0.00302 0.00320 0.04401 D82 -3.10379 0.00009 0.00026 0.00318 0.00345 -3.10034 D83 3.13990 0.00001 -0.00011 0.00045 0.00034 3.14024 D84 0.00231 0.00002 -0.00014 0.00073 0.00059 0.00290 D85 0.00130 -0.00000 -0.00019 0.00028 0.00010 0.00139 D86 -3.13629 0.00001 -0.00022 0.00056 0.00035 -3.13595 D87 -3.14000 -0.00001 0.00004 -0.00038 -0.00034 -3.14034 D88 0.00197 -0.00001 -0.00001 -0.00034 -0.00035 0.00162 D89 -0.00134 -0.00000 0.00012 -0.00022 -0.00010 -0.00144 D90 3.14063 -0.00000 0.00006 -0.00018 -0.00011 3.14052 D91 -0.00047 0.00000 0.00009 -0.00014 -0.00005 -0.00051 D92 -3.14061 0.00000 0.00005 0.00003 0.00008 -3.14053 D93 3.13719 -0.00001 0.00012 -0.00041 -0.00029 3.13690 D94 -0.00295 -0.00000 0.00008 -0.00025 -0.00017 -0.00312 D95 -0.00034 0.00000 0.00009 -0.00008 0.00000 -0.00034 D96 -3.14071 0.00000 0.00007 -0.00006 0.00000 -3.14070 D97 3.13981 -0.00000 0.00012 -0.00025 -0.00012 3.13969 D98 -0.00056 -0.00000 0.00011 -0.00023 -0.00012 -0.00068 D99 0.00029 -0.00001 -0.00016 0.00015 -0.00000 0.00029 D100 -3.14123 -0.00000 -0.00002 0.00002 0.00000 -3.14122 D101 3.14066 -0.00001 -0.00014 0.00013 -0.00001 3.14065 D102 -0.00086 0.00000 -0.00000 0.00000 0.00000 -0.00086 D103 0.00056 0.00000 0.00005 -0.00000 0.00005 0.00061 D104 -3.14142 0.00001 0.00011 -0.00004 0.00007 -3.14136 D105 -3.14111 -0.00000 -0.00009 0.00013 0.00005 -3.14107 D106 0.00010 0.00000 -0.00003 0.00009 0.00006 0.00015 Item Value Threshold Converged? Maximum Force 0.001451 0.000002 NO RMS Force 0.000231 0.000001 NO Maximum Displacement 0.076801 0.000006 NO RMS Displacement 0.013207 0.000004 NO Predicted change in Energy=-4.733644D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179009 5.355169 7.778174 2 9 0 0.027561 7.363565 1.075570 3 9 0 2.836994 10.160702 4.817278 4 8 0 2.570996 5.932253 5.049971 5 1 0 1.622209 5.745514 5.050564 6 7 0 4.953184 6.177309 1.651477 7 7 0 4.794840 8.222198 2.636422 8 7 0 4.641169 7.228735 3.554972 9 7 0 1.770463 7.736028 8.785972 10 7 0 0.082530 9.082420 16.085240 11 6 0 4.982828 7.531438 1.521333 12 6 0 4.727256 6.026965 2.946308 13 6 0 4.276941 7.534727 4.917868 14 6 0 2.757849 7.331160 5.156488 15 6 0 1.970453 8.096045 4.047024 16 6 0 1.284001 7.378572 3.065339 17 6 0 0.691047 8.069827 2.017722 18 6 0 0.724575 9.462846 1.937632 19 6 0 1.431779 10.157009 2.899640 20 6 0 2.049011 9.481820 3.919625 21 6 0 2.368140 7.850481 6.482806 22 6 0 2.086540 7.132103 7.627032 23 6 0 1.813958 5.512052 9.419039 24 6 0 1.626983 6.853519 9.787464 25 6 0 1.295788 7.315769 11.137763 26 6 0 1.186748 6.420315 12.212066 27 6 0 0.874462 6.874315 13.482523 28 6 0 0.664842 8.244583 13.700873 29 6 0 0.772586 9.149354 12.632634 30 6 0 1.085265 8.684016 11.367264 31 6 0 0.344377 8.717091 15.006228 32 1 0 5.156361 8.029175 0.576963 33 1 0 4.621942 5.097268 3.486196 34 1 0 1.244123 6.296165 3.073364 35 1 0 0.164611 9.952385 1.141794 36 1 0 2.313525 8.928602 6.593269 37 1 0 1.739227 4.633655 10.045851 38 1 0 1.349683 5.357973 12.063345 39 1 0 0.792619 6.177084 14.308948 40 1 0 0.610458 10.207969 12.803993 41 1 0 1.170787 9.375546 10.536279 42 1 0 4.557433 8.568224 5.112401 43 1 0 4.819845 6.874050 5.598285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.320334 0.000000 3 F 5.682693 5.451355 0.000000 4 O 2.815985 4.930880 4.243193 0.000000 5 H 2.811095 4.578380 4.585194 0.966990 0.000000 6 N 6.775572 5.099082 5.510714 4.157479 4.778664 7 N 6.442053 5.089250 3.513843 4.001818 4.693361 8 N 5.235257 5.239370 3.666728 2.863827 3.681149 9 N 2.617451 7.913705 4.771484 4.225182 4.235256 10 N 9.343177 15.107868 11.649752 11.742792 11.630547 11 C 7.193442 4.978108 4.730844 4.563509 5.190256 12 C 5.503799 5.231949 4.915425 3.013938 3.761439 13 C 4.163309 5.731473 2.996549 2.344274 3.204137 14 C 3.333592 4.910134 2.850900 1.415345 1.953247 15 C 4.634369 3.625038 2.367909 2.459380 2.579411 16 C 5.206343 2.353306 3.636114 2.772536 2.592755 17 C 6.539588 1.351543 4.100532 4.159083 3.932890 18 C 7.286997 2.374018 3.638912 5.055790 4.930988 19 C 6.885935 3.619723 2.377389 4.875479 4.911621 20 C 5.651066 4.081901 1.373892 3.761592 3.926978 21 C 2.817859 5.912157 2.886334 2.402866 2.653039 22 C 1.785746 6.871290 4.198847 2.883675 2.962503 23 C 1.688287 8.731139 6.620631 4.454036 4.378910 24 C 2.566521 8.872170 6.091333 4.917696 4.864763 25 C 3.988843 10.141914 7.100528 6.371930 6.294938 26 C 4.666746 11.236324 8.449657 7.310948 7.206393 27 C 6.045597 12.445444 9.473032 8.652956 8.539980 28 C 6.761640 12.672040 9.343876 9.155239 9.054819 29 C 6.319782 11.717928 8.146435 8.430943 8.354387 30 C 5.015881 10.429827 6.939127 7.048957 6.987403 31 C 8.180046 13.999845 10.588289 10.575454 10.467969 32 H 8.238469 5.195790 5.282343 5.575751 6.141534 33 H 4.945251 5.661763 5.531381 2.710898 3.444687 34 H 4.888223 2.571098 4.529141 2.408319 2.086980 35 H 8.320681 2.593291 4.549089 6.101311 5.924596 36 H 3.767163 6.174138 2.224014 3.380262 3.604151 37 H 2.419990 9.531430 7.687088 5.228482 5.118870 38 H 4.364686 11.247294 8.819512 7.142046 7.028767 39 H 6.726710 13.308469 10.494784 9.431396 9.305490 40 H 7.160228 12.082480 8.291400 9.069196 9.002933 41 H 4.978663 9.739613 6.008302 6.626948 6.593481 42 H 4.804890 6.186029 2.362836 3.301238 4.072721 43 H 3.746055 6.607614 3.917110 2.498991 3.434890 6 7 8 9 10 6 N 0.000000 7 N 2.275249 0.000000 8 N 2.196848 1.361733 0.000000 9 N 7.966199 6.870239 5.988460 0.000000 10 N 15.507947 14.276433 13.461981 7.611912 0.000000 11 C 1.360692 1.325108 2.084238 7.945824 15.444281 12 C 1.322963 2.218027 1.349865 6.764998 14.266773 13 C 3.601277 2.438408 1.443530 4.613586 12.029074 14 C 4.293712 3.360657 2.474315 3.783121 11.386916 15 C 4.279822 3.159569 2.850801 4.756809 12.225212 16 C 4.111562 3.636161 3.395993 5.752396 13.185767 17 C 4.677774 4.152966 4.321347 6.861907 14.117036 18 C 5.362627 4.312143 4.790277 7.139716 14.167278 19 C 5.458591 3.888825 4.393681 6.373755 13.297941 20 C 4.949596 3.282200 3.453787 5.177519 12.329994 21 C 5.729196 4.563082 3.758382 2.382203 9.947282 22 C 6.696009 5.781815 4.808029 1.344533 8.908483 23 C 8.404304 7.888882 6.732563 2.312733 7.757809 24 C 8.815620 7.940151 6.933257 1.342533 6.856771 25 C 10.230457 9.237845 8.288417 2.435746 5.391713 26 C 11.214773 10.390288 9.355845 3.716174 4.827791 27 C 12.533771 11.611376 10.624027 4.858288 3.503857 28 C 12.955749 11.810143 10.944516 5.063327 2.593504 29 C 12.120077 10.814916 10.052794 4.217827 3.521525 30 C 10.753645 9.497464 8.705986 2.833946 4.839782 31 C 14.354127 13.155366 12.321075 6.456609 1.168886 32 H 2.150644 2.099840 3.126446 8.884710 16.351139 33 H 2.154623 3.243023 2.132663 6.571271 13.972243 34 H 3.974043 4.063018 3.555497 5.914738 13.357448 35 H 6.118939 5.163960 5.768992 8.119388 14.968973 36 H 6.241692 4.723619 4.187926 2.554426 9.751846 37 H 9.120192 8.781461 7.568832 3.348581 7.681821 38 H 11.048236 10.437422 9.312682 4.071042 5.626083 39 H 13.323733 12.507923 11.470192 5.821491 3.478566 40 H 12.628701 11.172817 10.519831 4.858045 3.508867 41 H 10.172264 8.767652 8.086470 2.472086 5.662260 42 H 4.225055 2.511288 2.055925 4.685603 11.861380 43 H 4.010052 3.254345 2.081551 4.494784 11.717306 11 12 13 14 15 11 C 0.000000 12 C 2.087896 0.000000 13 C 3.469112 2.522535 0.000000 14 C 4.266731 3.234870 1.551134 0.000000 15 C 3.971435 3.618374 2.528504 1.560753 0.000000 16 C 4.011065 3.700947 3.523342 2.558785 1.396313 17 C 4.353809 4.618067 4.642824 3.830033 2.399091 18 C 4.694290 5.370676 5.021828 4.363407 2.805333 19 C 4.626370 5.283900 4.364006 3.851914 2.419552 20 C 4.261816 4.478433 3.122712 2.580235 1.393834 21 C 5.617347 4.625738 2.488423 1.476715 2.480219 22 C 6.769602 5.486701 3.507069 2.567853 3.709329 23 C 8.746052 7.116790 5.515255 4.729634 5.963226 24 C 8.947077 7.556209 5.585632 4.790923 5.883408 25 C 10.301286 8.974181 6.900891 6.157395 7.165374 26 C 11.398973 9.926943 7.999783 7.285546 8.371988 27 C 12.664144 11.250505 9.239389 8.548609 9.577184 28 C 12.941977 11.708190 9.523252 8.844294 9.742868 29 C 11.991864 10.918500 8.625841 7.946060 8.732528 30 C 10.651844 9.551781 7.287137 6.572785 7.396971 31 C 14.309556 13.110610 10.892110 10.235382 11.096575 32 H 1.081522 3.131576 4.456604 5.216525 4.711243 33 H 3.148986 1.080235 2.847792 3.354846 4.041978 34 H 4.232330 3.495830 3.759550 2.775245 2.171437 35 H 5.405576 6.283544 6.084001 5.451006 3.891970 36 H 5.899303 5.248421 2.933403 2.193988 2.700780 37 H 9.570032 7.827717 6.415015 5.676267 6.930191 38 H 11.360357 9.745559 8.022776 7.319910 8.493751 39 H 13.524615 12.025535 10.108218 9.431943 10.506036 40 H 12.392734 11.471825 9.098367 8.448175 9.110122 41 H 9.960002 9.026025 6.678574 5.969961 6.662359 42 H 3.761868 3.343471 1.088409 2.184210 2.837331 43 H 4.132827 2.785518 1.092798 2.157768 3.466802 16 17 18 19 20 16 C 0.000000 17 C 1.388139 0.000000 18 C 2.434929 1.395722 0.000000 19 C 2.787294 2.383861 1.381109 0.000000 20 C 2.395558 2.730390 2.383860 1.370119 0.000000 21 C 3.616232 4.774697 5.095060 4.363017 3.054996 22 C 4.638304 5.855860 6.297348 5.650398 4.389470 23 C 6.643362 7.910920 8.530357 8.014003 6.786594 24 C 6.751317 7.919866 8.321226 7.641549 6.443416 25 C 8.072677 9.171122 9.464600 8.715377 7.573680 26 C 9.197300 10.338824 10.725419 10.037141 8.881491 27 C 10.437419 11.528424 11.832475 11.094327 9.981365 28 C 10.688682 11.684488 11.826309 10.996008 9.955877 29 C 9.743221 10.669977 10.699704 9.807195 8.812282 30 C 8.406286 9.377984 9.468614 8.601769 7.551995 31 C 12.052359 13.009244 13.095378 12.240314 11.242925 32 H 4.648707 4.692171 4.852583 4.878014 4.789488 33 H 4.064888 5.142418 6.053577 6.010171 5.102169 34 H 1.083171 2.136855 3.404069 3.869304 3.392993 35 H 3.402584 2.142057 1.089296 2.176605 3.389505 36 H 3.988584 4.930068 4.948247 3.991160 2.743062 37 H 7.514609 8.795273 9.491777 9.037162 7.818652 38 H 9.222324 10.426050 10.943986 10.344611 9.155072 39 H 11.318294 12.436521 12.800404 12.100439 10.974417 40 H 10.163687 10.996445 10.892477 9.938479 9.029326 41 H 7.734059 8.631389 8.610660 7.680954 6.675529 42 H 4.039937 4.977387 5.056709 4.146113 2.923961 43 H 4.378647 5.594399 6.072354 5.435025 4.158832 21 22 23 24 25 21 C 0.000000 22 C 1.380080 0.000000 23 C 3.794317 2.431081 0.000000 24 C 3.530441 2.226267 1.403649 0.000000 25 C 4.806712 3.603367 2.544780 1.465153 0.000000 26 C 6.022084 4.726394 3.003221 2.502033 1.402803 27 C 7.223574 5.985178 4.387518 3.770966 2.422869 28 C 7.426779 6.336433 5.207811 4.263279 2.798271 29 C 6.484848 5.554442 4.964032 3.754444 2.422894 30 C 5.118446 4.171369 3.793142 2.477892 1.403243 31 C 8.803145 7.745957 6.606710 5.688012 4.223021 32 H 6.533382 7.741577 9.782121 9.933379 11.266919 33 H 4.651825 5.264536 6.576887 7.194454 8.633164 34 H 3.911983 4.705779 6.419279 6.748064 8.128764 35 H 6.148166 7.328446 9.536755 9.299953 10.399553 36 H 1.085140 2.085089 4.461766 3.870425 4.928432 37 H 4.841363 3.494790 1.081693 2.237668 2.929616 38 H 6.196150 4.834395 2.689172 2.737369 2.166235 39 H 8.156656 6.872721 5.039505 4.647316 3.406787 40 H 6.971700 6.200056 5.912526 4.624403 3.407465 41 H 4.493342 3.786206 4.072896 2.670105 2.149439 42 H 2.680702 3.806721 5.950964 5.777886 6.965052 43 H 2.783280 3.413702 5.048620 5.267258 6.580266 26 27 28 29 30 26 C 0.000000 27 C 1.384810 0.000000 28 C 2.411822 1.403300 0.000000 29 C 2.792143 2.430739 1.404049 0.000000 30 C 2.418332 2.791733 2.411553 1.384005 0.000000 31 C 3.713773 2.449181 1.424751 2.450340 3.713768 32 H 12.398463 13.646312 13.872893 12.876782 11.551331 33 H 9.470576 10.822571 11.397537 10.718875 9.353292 34 H 9.139726 10.431754 10.820160 9.987126 8.632257 35 H 11.664957 12.738603 12.684530 11.534900 10.344883 36 H 6.255558 7.331631 7.328306 6.236758 4.935531 37 H 2.861796 4.192742 5.249027 5.293145 4.310362 38 H 1.085005 2.130538 3.388660 3.877074 3.408373 39 H 2.147420 1.084347 2.158850 3.412451 3.876062 40 H 3.876701 3.412235 2.159221 1.084580 2.147572 41 H 3.397338 3.876121 3.398487 2.145794 1.084465 42 H 8.147409 9.300137 9.434981 8.438998 7.154905 43 H 7.559588 8.816306 9.208384 8.428486 7.106629 31 32 33 34 35 31 C 0.000000 32 H 15.226035 0.000000 33 H 12.810614 4.164771 0.000000 34 H 12.209164 4.953882 3.607969 0.000000 35 H 13.920518 5.379158 6.995440 4.273670 0.000000 36 H 8.642925 6.714658 5.446266 4.523614 5.948492 37 H 6.574602 10.623851 7.180115 7.185030 10.490498 38 H 4.577649 12.392058 9.183852 9.039420 11.907700 39 H 2.671845 14.527213 11.530901 11.245283 13.712084 40 H 2.672706 13.225455 11.359252 10.506612 11.673517 41 H 4.593143 10.811360 8.939676 8.073604 9.465807 42 H 10.754526 4.606462 3.833568 4.505324 6.080996 43 H 10.579981 5.163452 2.767136 4.415311 7.141965 36 37 38 39 40 36 H 0.000000 37 H 5.540461 0.000000 38 H 6.603038 2.178684 0.000000 39 H 8.331609 4.631655 2.454382 0.000000 40 H 6.565844 6.320953 4.961600 4.306519 0.000000 41 H 4.129520 4.800956 4.301724 4.960464 2.479803 42 H 2.712557 6.911009 8.301265 10.220952 8.799316 43 H 3.390106 5.855802 7.492497 9.621848 8.986444 41 42 43 41 H 0.000000 42 H 6.445122 0.000000 43 H 6.629999 1.781901 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): 0.3448890 0.0569975 0.0543002 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 2809.4031596914 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-20331.chk" B after Tr= 0.006743 -0.002983 0.001446 Rot= 1.000000 0.000004 0.000015 -0.000200 Ang= 0.02 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= 36981363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2557. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2299 2122. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2557. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2581 1221. EnCoef did 9 forward-backward iterations EnCoef did 13 forward-backward iterations Error on total polarization charges = 0.00977 SCF Done: E(RM06L) = -1754.61753467 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0065 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 0.000439128 -0.000211817 -0.000309622 2 9 0.000180687 0.000201889 0.000266980 3 9 -0.000204769 0.000149573 0.000036835 4 8 0.000046747 -0.000331459 0.000184764 5 1 -0.000037482 0.000015008 -0.000028562 6 7 0.000113238 -0.000179786 0.000328920 7 7 0.000133350 0.000253297 -0.000003140 8 7 -0.000005776 -0.000072294 0.000159021 9 7 0.000144317 0.000033551 -0.000096864 10 7 -0.000032839 0.000777586 -0.000301086 11 6 -0.000221529 -0.000092964 0.000251319 12 6 -0.000066140 -0.000131595 -0.000524457 13 6 0.000212698 0.000015694 -0.000207595 14 6 0.000398312 0.000640469 -0.000267359 15 6 -0.000298014 -0.000569273 -0.000179601 16 6 -0.000033459 0.000093473 0.000194957 17 6 -0.000134062 -0.000488988 -0.000217553 18 6 0.000139223 0.000695570 0.000056514 19 6 -0.000047515 -0.000838994 0.000082627 20 6 -0.000010858 0.000803792 -0.000150631 21 6 -0.000174101 0.000063400 0.000150867 22 6 -0.000384158 0.000280508 0.000088158 23 6 -0.000465541 0.000127170 0.000277747 24 6 0.000302608 -0.000261340 -0.000177563 25 6 0.000023792 -0.000062582 0.000000340 26 6 -0.000044687 0.000109790 0.000176994 27 6 0.000011639 -0.000184970 0.000032274 28 6 -0.000066287 0.001116713 -0.000273414 29 6 0.000070432 -0.000229428 -0.000270702 30 6 -0.000097786 0.000311051 0.000096077 31 6 0.000079488 -0.001735781 0.000589441 32 1 -0.000005958 -0.000022153 0.000086614 33 1 0.000016052 0.000001640 -0.000047111 34 1 0.000057347 -0.000000520 -0.000064574 35 1 0.000020712 -0.000009617 0.000059092 36 1 0.000010148 -0.000050097 -0.000000690 37 1 -0.000026162 0.000061696 0.000001642 38 1 0.000004573 0.000015021 0.000013049 39 1 -0.000004137 0.000010269 0.000000976 40 1 0.000002648 0.000003593 -0.000014095 41 1 0.000013898 -0.000066480 0.000006088 42 1 -0.000029324 -0.000189646 0.000068792 43 1 -0.000030455 -0.000050969 -0.000075468 ------------------------------------------------------------------- Cartesian Forces: Max 0.001735781 RMS 0.000297545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001833491 RMS 0.000184713 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= -1.16D-05 DEPred=-4.73D-05 R= 2.46D-01 Trust test= 2.46D-01 RLast= 5.63D-02 DXMaxT set to 3.83D-01 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00278 0.00964 0.01087 0.01142 0.01168 Eigenvalues --- 0.01355 0.01444 0.01568 0.01674 0.01691 Eigenvalues --- 0.01753 0.01800 0.01828 0.02003 0.02044 Eigenvalues --- 0.02049 0.02119 0.02121 0.02132 0.02150 Eigenvalues --- 0.02158 0.02171 0.02172 0.02176 0.02192 Eigenvalues --- 0.02201 0.02209 0.02213 0.02262 0.02291 Eigenvalues --- 0.02322 0.02432 0.02449 0.02479 0.02563 Eigenvalues --- 0.03561 0.04214 0.05469 0.06276 0.07008 Eigenvalues --- 0.07448 0.07596 0.09295 0.12289 0.13093 Eigenvalues --- 0.15829 0.15984 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16014 0.16035 Eigenvalues --- 0.16258 0.17141 0.19483 0.21824 0.22041 Eigenvalues --- 0.22427 0.22926 0.23401 0.23485 0.23663 Eigenvalues --- 0.23706 0.23864 0.24466 0.24878 0.24912 Eigenvalues --- 0.24963 0.24992 0.24999 0.25565 0.25743 Eigenvalues --- 0.26290 0.26471 0.27526 0.27859 0.33014 Eigenvalues --- 0.34185 0.34371 0.34814 0.34857 0.35023 Eigenvalues --- 0.35056 0.35138 0.35161 0.35271 0.35363 Eigenvalues --- 0.35583 0.35598 0.35683 0.36266 0.37355 Eigenvalues --- 0.39592 0.41407 0.41505 0.41662 0.42291 Eigenvalues --- 0.43343 0.44086 0.44170 0.45126 0.45271 Eigenvalues --- 0.45420 0.46177 0.46669 0.46696 0.48361 Eigenvalues --- 0.48664 0.49103 0.50546 0.51169 0.52049 Eigenvalues --- 0.53063 0.53267 0.53802 0.55042 0.56212 Eigenvalues --- 0.58430 0.62565 1.22389 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-6.20750565D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.58042 0.22273 0.19685 Iteration 1 RMS(Cart)= 0.00522980 RMS(Int)= 0.00004378 Iteration 2 RMS(Cart)= 0.00004484 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37457 0.00017 -0.00035 0.00103 0.00068 3.37525 R2 3.19040 0.00026 -0.00063 0.00150 0.00087 3.19127 R3 2.55405 -0.00038 0.00026 -0.00085 -0.00059 2.55345 R4 2.59628 -0.00002 -0.00078 0.00105 0.00028 2.59656 R5 1.82735 0.00003 -0.00072 0.00121 0.00048 1.82783 R6 2.67461 0.00030 -0.00012 0.00067 0.00055 2.67517 R7 2.57134 0.00005 0.00029 -0.00044 -0.00014 2.57119 R8 2.50004 -0.00047 -0.00010 -0.00010 -0.00020 2.49983 R9 2.57330 -0.00007 -0.00031 0.00064 0.00033 2.57363 R10 2.50409 -0.00009 -0.00009 0.00005 -0.00004 2.50405 R11 2.55087 0.00025 -0.00008 0.00033 0.00025 2.55113 R12 2.72788 -0.00019 0.00015 -0.00049 -0.00034 2.72754 R13 2.54080 -0.00019 -0.00018 0.00002 -0.00016 2.54064 R14 2.53702 0.00001 0.00046 -0.00070 -0.00025 2.53677 R15 2.20887 -0.00003 0.00011 -0.00020 -0.00008 2.20879 R16 2.04378 -0.00008 -0.00054 0.00078 0.00024 2.04402 R17 2.04135 -0.00003 -0.00052 0.00078 0.00026 2.04161 R18 2.93122 0.00004 -0.00020 0.00030 0.00011 2.93132 R19 2.05680 -0.00017 -0.00059 0.00073 0.00014 2.05694 R20 2.06509 -0.00003 -0.00055 0.00084 0.00029 2.06538 R21 2.94940 0.00013 0.00183 -0.00245 -0.00062 2.94878 R22 2.79059 0.00006 -0.00047 0.00087 0.00039 2.79098 R23 2.63865 -0.00011 -0.00024 0.00022 -0.00002 2.63863 R24 2.63396 0.00053 0.00095 -0.00070 0.00024 2.63421 R25 2.62320 0.00000 -0.00011 0.00019 0.00008 2.62328 R26 2.04690 -0.00000 -0.00038 0.00064 0.00026 2.04716 R27 2.63753 0.00026 0.00025 -0.00004 0.00021 2.63774 R28 2.60992 -0.00045 0.00009 -0.00078 -0.00069 2.60923 R29 2.05847 -0.00006 -0.00034 0.00044 0.00010 2.05857 R30 2.58915 -0.00047 0.00009 -0.00069 -0.00060 2.58855 R31 2.60797 -0.00016 0.00015 -0.00045 -0.00030 2.60767 R32 2.05062 -0.00005 -0.00045 0.00051 0.00005 2.05067 R33 2.65251 -0.00019 -0.00005 -0.00022 -0.00026 2.65225 R34 2.04410 -0.00005 -0.00042 0.00059 0.00017 2.04427 R35 2.76874 0.00007 0.00009 -0.00005 0.00005 2.76878 R36 2.65091 0.00004 0.00018 -0.00027 -0.00009 2.65083 R37 2.65174 0.00011 0.00008 0.00005 0.00014 2.65188 R38 2.61691 -0.00018 -0.00003 -0.00018 -0.00021 2.61670 R39 2.05036 -0.00001 -0.00059 0.00093 0.00034 2.05070 R40 2.65185 0.00002 0.00008 -0.00004 0.00004 2.65189 R41 2.04912 -0.00000 -0.00048 0.00075 0.00027 2.04939 R42 2.65327 0.00009 0.00014 -0.00015 -0.00002 2.65325 R43 2.69239 -0.00007 -0.00027 0.00032 0.00006 2.69244 R44 2.61539 -0.00014 -0.00008 -0.00006 -0.00014 2.61525 R45 2.04956 -0.00000 -0.00047 0.00075 0.00028 2.04984 R46 2.04934 -0.00005 -0.00043 0.00059 0.00017 2.04951 A1 1.54939 -0.00015 0.00011 -0.00052 -0.00040 1.54899 A2 1.89690 -0.00004 0.00096 -0.00166 -0.00070 1.89621 A3 1.78281 -0.00008 -0.00108 0.00188 0.00079 1.78360 A4 1.77556 -0.00026 -0.00135 0.00215 0.00080 1.77636 A5 1.91576 0.00008 0.00086 -0.00143 -0.00056 1.91520 A6 2.10679 -0.00013 -0.00018 -0.00001 -0.00019 2.10660 A7 2.25303 0.00005 -0.00067 0.00141 0.00074 2.25378 A8 1.95289 -0.00008 -0.00020 0.00004 -0.00015 1.95274 A9 2.02105 0.00024 0.00145 -0.00235 -0.00090 2.02015 A10 2.14720 -0.00010 -0.00066 0.00112 0.00046 2.14765 A11 2.11490 -0.00015 -0.00079 0.00122 0.00043 2.11532 A12 1.92947 0.00001 0.00011 -0.00025 -0.00014 1.92934 A13 2.21882 -0.00005 0.00008 -0.00016 -0.00008 2.21874 A14 2.13488 0.00004 -0.00020 0.00041 0.00022 2.13510 A15 1.94392 -0.00007 -0.00042 0.00059 0.00017 1.94409 A16 1.88074 0.00011 0.00057 -0.00029 0.00028 1.88102 A17 1.91171 -0.00006 -0.00035 0.00020 -0.00015 1.91156 A18 1.92784 0.00005 0.00083 -0.00114 -0.00031 1.92753 A19 1.88748 -0.00003 -0.00010 -0.00016 -0.00026 1.88721 A20 1.91214 -0.00001 -0.00055 0.00083 0.00028 1.91242 A21 1.82082 -0.00034 -0.00110 0.00065 -0.00045 1.82037 A22 1.94366 0.00004 -0.00062 0.00026 -0.00035 1.94330 A23 1.96096 0.00000 -0.00050 -0.00075 -0.00125 1.95971 A24 1.89695 0.00042 0.00106 -0.00007 0.00098 1.89794 A25 1.92887 0.00018 -0.00001 0.00118 0.00117 1.93004 A26 1.91025 -0.00028 0.00112 -0.00114 -0.00001 1.91023 A27 2.08975 -0.00012 -0.00160 0.00158 -0.00002 2.08973 A28 2.12208 0.00019 0.00205 -0.00210 -0.00005 2.12203 A29 2.06498 -0.00006 -0.00033 0.00048 0.00014 2.06512 A30 2.07683 0.00002 0.00056 -0.00061 -0.00005 2.07678 A31 2.12511 0.00001 -0.00055 0.00064 0.00009 2.12520 A32 2.08000 -0.00004 0.00011 -0.00026 -0.00015 2.07985 A33 2.06640 0.00002 -0.00017 0.00030 0.00014 2.06654 A34 2.08672 0.00001 0.00043 -0.00064 -0.00021 2.08651 A35 2.12946 -0.00003 -0.00029 0.00038 0.00009 2.12955 A36 2.06459 -0.00015 0.00008 -0.00071 -0.00063 2.06396 A37 2.06930 0.00009 -0.00015 0.00061 0.00046 2.06976 A38 2.14867 0.00006 0.00007 0.00008 0.00015 2.14883 A39 2.09617 0.00042 0.00010 0.00109 0.00119 2.09736 A40 2.05317 0.00031 0.00142 -0.00101 0.00040 2.05357 A41 2.09586 -0.00010 -0.00124 0.00160 0.00036 2.09622 A42 2.13247 -0.00021 -0.00015 -0.00056 -0.00071 2.13176 A43 2.23376 -0.00029 -0.00012 -0.00081 -0.00093 2.23283 A44 2.04217 0.00015 0.00038 0.00017 0.00054 2.04271 A45 2.00699 0.00014 -0.00029 0.00068 0.00040 2.00739 A46 1.96727 0.00013 0.00013 0.00015 0.00029 1.96756 A47 2.18655 -0.00025 -0.00027 -0.00026 -0.00053 2.18602 A48 2.12800 0.00012 0.00005 0.00008 0.00013 2.12813 A49 1.95273 -0.00001 0.00010 -0.00015 -0.00004 1.95269 A50 2.09749 0.00005 -0.00045 0.00083 0.00039 2.09787 A51 2.23291 -0.00004 0.00036 -0.00068 -0.00032 2.23259 A52 2.00225 0.00012 -0.00014 0.00052 0.00038 2.00263 A53 2.09932 -0.00004 0.00028 -0.00063 -0.00035 2.09897 A54 2.18161 -0.00008 -0.00015 0.00011 -0.00004 2.18157 A55 2.11996 -0.00003 -0.00040 0.00056 0.00015 2.12011 A56 2.08549 0.00004 0.00022 -0.00024 -0.00003 2.08547 A57 2.07773 -0.00001 0.00019 -0.00031 -0.00013 2.07761 A58 2.10696 0.00007 -0.00006 0.00019 0.00013 2.10709 A59 2.10407 -0.00003 0.00023 -0.00041 -0.00018 2.10389 A60 2.07215 -0.00004 -0.00016 0.00022 0.00005 2.07220 A61 2.09043 -0.00004 -0.00028 0.00039 0.00011 2.09054 A62 2.10067 0.00003 -0.00013 0.00022 0.00009 2.10076 A63 2.09209 0.00001 0.00041 -0.00061 -0.00021 2.09188 A64 2.09369 -0.00001 0.00047 -0.00076 -0.00029 2.09340 A65 2.09439 -0.00044 -0.00038 0.00008 -0.00031 2.09408 A66 2.09511 0.00044 -0.00009 0.00068 0.00060 2.09571 A67 2.09011 0.00006 -0.00031 0.00058 0.00027 2.09037 A68 2.09128 -0.00001 0.00042 -0.00067 -0.00025 2.09102 A69 2.10180 -0.00004 -0.00011 0.00009 -0.00001 2.10179 A70 2.10745 -0.00007 0.00000 -0.00009 -0.00009 2.10736 A71 2.07672 -0.00002 0.00037 -0.00068 -0.00031 2.07640 A72 2.09901 0.00009 -0.00037 0.00077 0.00041 2.09942 A73 3.12126 0.00183 0.01048 0.01453 0.02501 3.14627 A74 3.14159 0.00001 0.00008 -0.00031 -0.00023 3.14135 D1 -0.01850 0.00018 0.00347 0.00165 0.00512 -0.01339 D2 3.06768 0.00008 0.00195 0.00111 0.00306 3.07074 D3 0.00978 -0.00019 -0.00382 -0.00131 -0.00513 0.00465 D4 3.14021 -0.00005 -0.00066 -0.00109 -0.00175 3.13845 D5 -2.98831 -0.00009 -0.00281 0.00508 0.00227 -2.98604 D6 -0.94517 0.00023 -0.00249 0.00549 0.00300 -0.94217 D7 1.20495 -0.00009 -0.00185 0.00365 0.00180 1.20674 D8 0.00192 0.00009 0.00105 0.00057 0.00163 0.00355 D9 3.13427 0.00000 0.00050 -0.00077 -0.00027 3.13399 D10 -0.01054 -0.00007 -0.00091 -0.00041 -0.00132 -0.01186 D11 3.13402 -0.00002 0.00071 -0.00143 -0.00072 3.13330 D12 -0.01331 0.00002 0.00011 0.00019 0.00030 -0.01301 D13 -3.03422 0.00002 0.00003 0.00032 0.00034 -3.03387 D14 0.00708 -0.00007 -0.00074 -0.00048 -0.00122 0.00586 D15 -3.12545 0.00001 -0.00019 0.00083 0.00064 -3.12481 D16 0.01586 0.00003 0.00056 0.00012 0.00068 0.01653 D17 -3.12854 -0.00001 -0.00097 0.00109 0.00012 -3.12842 D18 3.02369 0.00002 0.00070 -0.00017 0.00054 3.02422 D19 -0.12071 -0.00002 -0.00082 0.00080 -0.00002 -0.12073 D20 1.72614 0.00009 0.00134 -0.00113 0.00021 1.72635 D21 -0.39090 0.00000 0.00019 0.00011 0.00030 -0.39060 D22 -2.46988 -0.00002 0.00072 -0.00083 -0.00011 -2.46999 D23 -1.26895 0.00009 0.00111 -0.00074 0.00038 -1.26857 D24 2.89719 -0.00000 -0.00004 0.00050 0.00047 2.89766 D25 0.81821 -0.00002 0.00049 -0.00043 0.00006 0.81827 D26 0.02220 -0.00012 -0.00210 -0.00151 -0.00361 0.01859 D27 -3.06610 -0.00001 -0.00062 -0.00098 -0.00160 -3.06770 D28 -0.01496 -0.00003 -0.00087 0.00051 -0.00036 -0.01532 D29 3.13024 0.00002 -0.00008 0.00144 0.00137 3.13160 D30 1.18746 -0.00004 0.00121 0.00292 0.00413 1.19159 D31 -0.88772 -0.00011 0.00201 0.00231 0.00431 -0.88341 D32 -2.98428 -0.00014 -0.00004 0.00303 0.00299 -2.98129 D33 -3.00638 0.00009 0.00221 0.00218 0.00439 -3.00199 D34 1.20162 0.00002 0.00301 0.00157 0.00457 1.20619 D35 -0.89494 -0.00001 0.00096 0.00229 0.00325 -0.89169 D36 -0.91403 0.00009 0.00197 0.00242 0.00439 -0.90964 D37 -2.98921 0.00002 0.00276 0.00180 0.00456 -2.98465 D38 1.19741 -0.00001 0.00072 0.00253 0.00325 1.20066 D39 -0.07579 -0.00014 -0.00115 -0.00470 -0.00585 -0.08164 D40 -3.09416 -0.00021 -0.00226 -0.00434 -0.00660 -3.10077 D41 1.92051 -0.00028 -0.00220 -0.00382 -0.00602 1.91449 D42 -1.09787 -0.00035 -0.00332 -0.00346 -0.00677 -1.10464 D43 -2.25461 0.00003 -0.00088 -0.00310 -0.00399 -2.25859 D44 1.01020 -0.00005 -0.00199 -0.00274 -0.00474 1.00546 D45 0.20877 -0.00006 -0.00000 0.00011 0.00011 0.20888 D46 -2.95901 -0.00006 -0.00131 0.00225 0.00094 -2.95808 D47 -1.81711 0.00025 0.00169 -0.00099 0.00070 -1.81642 D48 1.29829 0.00025 0.00038 0.00114 0.00152 1.29981 D49 2.37750 -0.00020 -0.00032 -0.00092 -0.00124 2.37626 D50 -0.79028 -0.00020 -0.00163 0.00122 -0.00041 -0.79069 D51 -3.04022 -0.00003 -0.00167 0.00199 0.00031 -3.03990 D52 0.04750 -0.00009 0.00087 -0.00307 -0.00221 0.04529 D53 -0.01783 0.00006 -0.00043 0.00146 0.00103 -0.01680 D54 3.06988 -0.00000 0.00211 -0.00360 -0.00149 3.06839 D55 -0.01152 -0.00012 0.00095 -0.00193 -0.00098 -0.01249 D56 3.06761 0.00004 0.00139 -0.00130 0.00009 3.06770 D57 -3.03158 -0.00019 -0.00006 -0.00165 -0.00171 -3.03329 D58 0.04754 -0.00003 0.00038 -0.00102 -0.00064 0.04690 D59 -3.13948 -0.00003 0.00060 -0.00166 -0.00106 -3.14054 D60 -0.03533 -0.00004 -0.00005 -0.00040 -0.00045 -0.03579 D61 0.05458 0.00003 -0.00185 0.00324 0.00138 0.05596 D62 -3.12446 0.00002 -0.00251 0.00450 0.00199 -3.12247 D63 -3.12005 -0.00003 -0.00007 0.00010 0.00003 -3.12001 D64 0.05823 0.00002 -0.00010 0.00068 0.00058 0.05881 D65 0.05942 -0.00002 0.00061 -0.00119 -0.00059 0.05883 D66 -3.04549 0.00003 0.00058 -0.00061 -0.00004 -3.04553 D67 -0.02963 0.00005 -0.00066 0.00166 0.00100 -0.02863 D68 3.07349 0.00000 -0.00063 0.00106 0.00043 3.07392 D69 3.05417 0.00015 0.00071 -0.00002 0.00070 3.05487 D70 -0.02346 -0.00003 0.00017 -0.00057 -0.00040 -0.02386 D71 0.03365 0.00006 0.00058 0.00078 0.00136 0.03500 D72 3.11502 -0.00005 -0.00108 0.00020 -0.00088 3.11414 D73 -3.08220 0.00006 0.00185 -0.00131 0.00054 -3.08166 D74 -0.00083 -0.00005 0.00020 -0.00190 -0.00170 -0.00252 D75 0.00055 0.00017 0.00360 0.00077 0.00437 0.00492 D76 3.13834 0.00012 0.00276 -0.00021 0.00255 3.14089 D77 -3.12881 0.00002 0.00014 0.00052 0.00067 -3.12814 D78 0.00899 -0.00004 -0.00069 -0.00046 -0.00116 0.00783 D79 -3.10158 0.00001 -0.00211 0.00335 0.00124 -3.10033 D80 0.03726 0.00001 -0.00216 0.00362 0.00145 0.03871 D81 0.04401 0.00006 -0.00123 0.00439 0.00316 0.04717 D82 -3.10034 0.00007 -0.00128 0.00465 0.00337 -3.09697 D83 3.14024 0.00000 -0.00021 0.00040 0.00019 3.14043 D84 0.00290 0.00001 -0.00033 0.00076 0.00043 0.00333 D85 0.00139 -0.00000 -0.00016 0.00014 -0.00001 0.00138 D86 -3.13595 0.00000 -0.00028 0.00050 0.00022 -3.13573 D87 -3.14034 -0.00000 0.00017 -0.00040 -0.00023 -3.14057 D88 0.00162 -0.00001 0.00014 -0.00041 -0.00028 0.00134 D89 -0.00144 0.00000 0.00011 -0.00014 -0.00003 -0.00147 D90 3.14052 -0.00000 0.00009 -0.00016 -0.00007 3.14045 D91 -0.00051 0.00000 0.00008 -0.00006 0.00002 -0.00050 D92 -3.14053 0.00000 -0.00000 0.00009 0.00009 -3.14044 D93 3.13690 -0.00000 0.00020 -0.00041 -0.00021 3.13669 D94 -0.00312 -0.00000 0.00012 -0.00026 -0.00014 -0.00325 D95 -0.00034 0.00000 0.00005 -0.00004 0.00002 -0.00032 D96 -3.14070 -0.00000 0.00004 -0.00008 -0.00004 -3.14074 D97 3.13969 -0.00000 0.00013 -0.00019 -0.00006 3.13963 D98 -0.00068 -0.00000 0.00012 -0.00023 -0.00011 -0.00079 D99 0.00029 -0.00000 -0.00010 0.00004 -0.00006 0.00023 D100 -3.14122 -0.00000 -0.00001 0.00001 0.00000 -3.14122 D101 3.14065 -0.00000 -0.00008 0.00008 -0.00000 3.14065 D102 -0.00086 0.00000 -0.00000 0.00006 0.00005 -0.00080 D103 0.00061 0.00000 0.00001 0.00005 0.00006 0.00067 D104 -3.14136 0.00000 0.00004 0.00007 0.00011 -3.14125 D105 -3.14107 -0.00000 -0.00007 0.00008 0.00000 -3.14106 D106 0.00015 0.00000 -0.00004 0.00009 0.00005 0.00020 Item Value Threshold Converged? Maximum Force 0.001833 0.000002 NO RMS Force 0.000185 0.000001 NO Maximum Displacement 0.044681 0.000006 NO RMS Displacement 0.005229 0.000004 NO Predicted change in Energy=-3.080042D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181915 5.355552 7.778005 2 9 0 0.036023 7.360946 1.072900 3 9 0 2.828491 10.162162 4.824382 4 8 0 2.570344 5.932142 5.053558 5 1 0 1.620870 5.747581 5.053179 6 7 0 4.948224 6.182183 1.646544 7 7 0 4.795702 8.223768 2.637575 8 7 0 4.640460 7.228062 3.553688 9 7 0 1.774206 7.736328 8.787622 10 7 0 0.079518 9.106064 16.076262 11 6 0 4.980160 7.536504 1.519764 12 6 0 4.722675 6.027979 2.940876 13 6 0 4.278722 7.531495 4.917629 14 6 0 2.759392 7.331217 5.157871 15 6 0 1.971362 8.095048 4.048594 16 6 0 1.288327 7.376801 3.065106 17 6 0 0.695026 8.067687 2.017386 18 6 0 0.724366 9.461016 1.939121 19 6 0 1.427224 10.155242 2.903744 20 6 0 2.045351 9.481430 3.923674 21 6 0 2.370409 7.851541 6.484242 22 6 0 2.088572 7.132905 7.628055 23 6 0 1.810919 5.511437 9.418105 24 6 0 1.628264 6.852989 9.787851 25 6 0 1.296663 7.314742 11.138247 26 6 0 1.186368 6.418967 12.212096 27 6 0 0.873518 6.872462 13.482474 28 6 0 0.664472 8.242726 13.701537 29 6 0 0.773449 9.147783 12.633675 30 6 0 1.086732 8.683059 11.368312 31 6 0 0.343379 8.714195 15.007146 32 1 0 5.154339 8.036782 0.576711 33 1 0 4.615506 5.096537 3.477656 34 1 0 1.253276 6.294074 3.070501 35 1 0 0.164384 9.950298 1.143063 36 1 0 2.315965 8.929706 6.594625 37 1 0 1.732912 4.632747 10.044261 38 1 0 1.349051 5.356471 12.062906 39 1 0 0.790782 6.174850 14.308677 40 1 0 0.611752 10.206531 12.805566 41 1 0 1.173344 9.374767 10.537473 42 1 0 4.561885 8.563863 5.114687 43 1 0 4.820700 6.867357 5.595657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.320170 0.000000 3 F 5.678508 5.451450 0.000000 4 O 2.811751 4.930507 4.244082 0.000000 5 H 2.809472 4.577916 4.582491 0.967245 0.000000 6 N 6.777212 5.084118 5.516535 4.162280 4.781770 7 N 6.440697 5.084016 3.522701 4.005090 4.695339 8 N 5.234080 5.231903 3.675166 2.866077 3.682149 9 N 2.617948 7.917015 4.764814 4.222814 4.233756 10 N 9.345988 15.104576 11.630864 11.737888 11.625985 11 C 7.193908 4.967393 4.737538 4.568248 5.193275 12 C 5.505038 5.218318 4.922093 3.017472 3.763196 13 C 4.160899 5.728134 3.005375 2.344133 3.203888 14 C 3.331942 4.909645 2.851357 1.415638 1.953227 15 C 4.632244 3.624803 2.368433 2.459044 2.577332 16 C 5.205321 2.353169 3.636673 2.772102 2.591791 17 C 6.538444 1.351230 4.100942 4.158812 3.931428 18 C 7.285043 2.373700 3.639187 5.055721 4.928558 19 C 6.882224 3.618774 2.377488 4.874731 4.907652 20 C 5.647778 4.081760 1.374038 3.761610 3.923977 21 C 2.817679 5.913769 2.881656 2.402274 2.652620 22 C 1.786108 6.872774 4.193383 2.881315 2.961056 23 C 1.688747 8.730028 6.615662 4.450055 4.375438 24 C 2.566774 8.873761 6.084997 4.914164 4.862005 25 C 3.989151 10.144090 7.093602 6.368460 6.291991 26 C 4.667240 11.237985 8.443126 7.307328 7.203446 27 C 6.045981 12.447392 9.466076 8.649281 8.536797 28 C 6.762148 12.674974 9.336546 9.151978 9.051770 29 C 6.319995 11.721268 8.138625 8.427774 8.351253 30 C 5.016177 10.433000 6.931412 7.045904 6.984500 31 C 8.180537 14.003178 10.581166 10.572281 10.464905 32 H 8.239110 5.186532 5.288622 5.581102 6.145292 33 H 4.947975 5.646421 5.537838 2.713741 3.445864 34 H 4.889150 2.571056 4.529846 2.407941 2.089209 35 H 8.318929 2.593482 4.549116 6.101327 5.922262 36 H 3.767352 6.176455 2.217068 3.380087 3.603489 37 H 2.420737 9.529314 7.682568 5.224637 5.115301 38 H 4.365093 11.248209 8.813605 7.138201 7.025889 39 H 6.727271 13.310232 10.488220 9.427777 9.302464 40 H 7.160572 12.086533 8.283429 9.066428 9.000004 41 H 4.978551 9.743055 5.999909 6.623941 6.590466 42 H 4.801123 6.185990 2.375603 3.300898 4.072443 43 H 3.743178 6.602431 3.926767 2.496517 3.433233 6 7 8 9 10 6 N 0.000000 7 N 2.274527 0.000000 8 N 2.196766 1.361909 0.000000 9 N 7.967732 6.869506 5.988974 0.000000 10 N 15.507100 14.269519 13.458973 7.607393 0.000000 11 C 1.360617 1.325088 2.085038 7.946058 15.439283 12 C 1.322855 2.217840 1.349999 6.767301 14.267862 13 C 3.601232 2.438270 1.443351 4.614260 12.026125 14 C 4.294261 3.360819 2.474361 3.782829 11.381699 15 C 4.276752 3.159817 2.849681 4.756672 12.217448 16 C 4.102959 3.633430 3.390816 5.754348 13.181113 17 C 4.667156 4.150247 4.316440 6.863711 14.110602 18 C 5.355121 4.312123 4.788393 7.139935 14.156292 19 C 5.455565 3.892054 4.394963 6.371151 13.282783 20 C 4.949447 3.286366 3.456755 5.174639 12.316282 21 C 5.730201 4.562614 3.758989 2.382077 9.941271 22 C 6.697758 5.781301 4.808498 1.344448 8.905159 23 C 8.407719 7.889313 6.733832 2.312790 7.762097 24 C 8.817766 7.939657 6.933887 1.342403 6.857046 25 C 10.232742 9.237480 8.289392 2.435410 5.392056 26 C 11.217776 10.390190 9.356998 3.715914 4.835017 27 C 12.536705 11.611262 10.625305 4.857895 3.513851 28 C 12.958365 11.810110 10.946089 5.063054 2.593616 29 C 12.121906 10.814544 10.054118 4.217327 3.512077 30 C 10.755383 9.497009 8.707143 2.833528 4.833033 31 C 14.356928 13.155607 12.322954 6.456468 1.168843 32 H 2.150945 2.100177 3.127378 8.884516 16.344212 33 H 2.154600 3.243113 2.133026 6.575501 13.977710 34 H 3.961416 4.057084 3.546664 5.919200 13.357950 35 H 6.110426 5.163679 5.766883 8.119880 14.957285 36 H 6.241889 4.722890 4.188815 2.554777 9.743420 37 H 9.124726 8.782660 7.570801 3.348592 7.689559 38 H 11.051535 10.437321 9.313593 4.070868 5.637215 39 H 13.327190 12.508081 11.471663 5.821288 3.496036 40 H 12.630287 11.172504 10.521360 4.857683 3.491669 41 H 10.173049 8.766679 8.087180 2.471335 5.652154 42 H 4.224887 2.511258 2.056029 4.684700 11.855030 43 H 4.010140 3.254339 2.081401 4.497207 11.718946 11 12 13 14 15 11 C 0.000000 12 C 2.088422 0.000000 13 C 3.469515 2.522937 0.000000 14 C 4.267292 3.235426 1.551190 0.000000 15 C 3.969864 3.615182 2.529175 1.560425 0.000000 16 C 4.005399 3.691816 3.521112 2.558471 1.396304 17 C 4.346511 4.608167 4.641314 3.829706 2.399081 18 C 4.689498 5.364302 5.022750 4.363225 2.805485 19 C 4.625640 5.281636 4.367016 3.851088 2.418919 20 C 4.263171 4.478871 3.127002 2.580022 1.393963 21 C 5.617481 4.627524 2.489651 1.476924 2.480104 22 C 6.770185 5.488990 3.507427 2.567321 3.708369 23 C 8.748073 7.120368 5.515883 4.728720 5.960909 24 C 8.947830 7.558908 5.586086 4.790080 5.882134 25 C 10.302065 8.977205 6.901865 6.156683 7.164306 26 C 11.400338 9.930451 8.000600 7.284826 8.370676 27 C 12.665382 11.254087 9.240471 8.547865 9.575911 28 C 12.942933 11.711787 9.525003 8.843855 9.742129 29 C 11.992151 10.921536 8.627671 7.945536 8.731945 30 C 10.652102 9.554643 7.288772 6.572278 7.396391 31 C 14.310702 13.114453 10.894221 10.235134 11.096105 32 H 1.081649 3.132236 4.457084 5.217339 4.710490 33 H 3.149564 1.080371 2.848853 3.355902 4.038383 34 H 4.223516 3.482003 3.754519 2.775097 2.171594 35 H 5.400000 6.276523 6.084877 5.450902 3.892201 36 H 5.898573 5.249968 2.935937 2.194552 2.701422 37 H 9.573060 7.832205 6.416092 5.675580 6.927656 38 H 11.362013 9.749035 8.023009 7.319029 8.492130 39 H 13.526319 12.029475 10.109302 9.431323 10.504772 40 H 12.392795 11.474847 9.100661 8.447901 9.109965 41 H 9.959425 9.028124 6.680095 5.969235 6.661836 42 H 3.762166 3.343952 1.088484 2.184093 2.840273 43 H 4.133532 2.786042 1.092950 2.157733 3.466894 16 17 18 19 20 16 C 0.000000 17 C 1.388182 0.000000 18 C 2.435128 1.395834 0.000000 19 C 2.786587 2.383198 1.380745 0.000000 20 C 2.395764 2.730564 2.384086 1.369803 0.000000 21 C 3.617563 4.775608 5.094899 4.360803 3.052656 22 C 4.639007 5.856228 6.296439 5.647214 4.386329 23 C 6.641783 7.908874 8.527308 8.009310 6.782668 24 C 6.751684 7.920010 8.319940 7.637816 6.439817 25 C 8.073384 9.171642 9.463506 8.711632 7.570016 26 C 9.197568 10.338849 10.723876 10.033104 8.877751 27 C 10.437815 11.528603 11.830971 11.090211 9.977503 28 C 10.689840 11.685502 11.825492 10.992354 9.952277 29 C 9.744691 10.671381 10.699253 9.803773 8.808699 30 C 8.407745 9.379336 9.468166 8.598382 7.548442 31 C 12.053791 13.010592 13.094892 12.236980 11.239605 32 H 4.644754 4.686361 4.848636 4.877944 4.791136 33 H 4.054618 5.131305 6.046217 6.007080 5.102149 34 H 1.083308 2.136913 3.404305 3.868680 3.393306 35 H 3.402996 2.142486 1.089350 2.176410 3.389641 36 H 3.990621 4.931698 4.948656 3.989286 2.740732 37 H 7.512396 8.792426 9.488027 9.032075 7.814662 38 H 9.222029 10.425494 10.942054 10.340434 9.151351 39 H 11.318574 12.436553 12.798798 12.096325 10.970675 40 H 10.165711 10.998474 10.892571 9.935478 9.026017 41 H 7.735719 8.633026 8.610498 7.677722 6.671890 42 H 4.040554 4.979163 5.061191 4.152933 2.931448 43 H 4.375029 5.591601 6.072666 5.438038 4.163108 21 22 23 24 25 21 C 0.000000 22 C 1.379920 0.000000 23 C 3.794294 2.431157 0.000000 24 C 3.530116 2.225972 1.403508 0.000000 25 C 4.806334 3.603003 2.544652 1.465177 0.000000 26 C 6.021838 4.726214 3.003341 2.502121 1.402757 27 C 7.223195 5.984848 4.387506 3.770977 2.422822 28 C 7.426480 6.336162 5.207886 4.263473 2.798442 29 C 6.484294 5.553874 4.963794 3.754399 2.422829 30 C 5.117948 4.170873 3.793012 2.477957 1.403315 31 C 8.803007 7.745783 6.606718 5.688239 4.223222 32 H 6.533261 7.741924 9.783970 9.933764 11.267167 33 H 4.655111 5.268587 6.582308 7.199118 8.638275 34 H 3.915011 4.708785 6.419935 6.750984 8.132169 35 H 6.148131 7.327709 9.533671 9.298850 10.398649 36 H 1.085168 2.085229 4.462250 3.870708 4.928650 37 H 4.841567 3.495044 1.081782 2.237448 2.929201 38 H 6.195970 4.834305 2.689295 2.737408 2.166233 39 H 8.156488 6.872615 5.039692 4.647485 3.406889 40 H 6.971227 6.199580 5.912428 4.624516 3.407566 41 H 4.492423 3.785274 4.072445 2.669878 2.149382 42 H 2.680606 3.805514 5.950170 5.776823 6.964571 43 H 2.786059 3.415506 5.050585 5.269378 6.583258 26 27 28 29 30 26 C 0.000000 27 C 1.384700 0.000000 28 C 2.411827 1.403322 0.000000 29 C 2.791894 2.430547 1.404041 0.000000 30 C 2.418266 2.791667 2.411667 1.383929 0.000000 31 C 3.713625 2.449011 1.424780 2.450780 3.714116 32 H 12.399367 13.646971 13.873081 12.876215 11.550833 33 H 9.476193 10.828332 11.403373 10.724117 9.358303 34 H 9.142693 10.434938 10.824180 9.991406 8.636472 35 H 11.663543 12.737229 12.683893 11.534694 10.344676 36 H 6.255859 7.331806 7.328545 6.236750 4.935578 37 H 2.861608 4.192397 5.248732 5.292560 4.309952 38 H 1.085183 2.130619 3.388840 3.877003 3.408440 39 H 2.147495 1.084490 2.158862 3.412369 3.876138 40 H 3.876601 3.412147 2.159183 1.084730 2.147621 41 H 3.397246 3.876140 3.398789 2.146044 1.084553 42 H 8.146650 9.299718 9.435410 8.439692 7.155328 43 H 7.562187 8.819420 9.212555 8.432929 7.110755 31 32 33 34 35 31 C 0.000000 32 H 15.226349 0.000000 33 H 12.816695 4.165437 0.000000 34 H 12.213452 4.947152 3.592279 0.000000 35 H 13.920229 5.374193 6.987260 4.274187 0.000000 36 H 8.643382 6.713343 5.449456 4.527175 5.948986 37 H 6.574135 10.626765 7.186428 7.184942 10.486560 38 H 4.577581 12.393424 9.189331 9.041660 11.905866 39 H 2.671386 14.528397 11.536996 11.248320 13.710571 40 H 2.673209 13.224516 11.364506 10.511440 11.673893 41 H 4.593819 10.809963 8.943866 8.077916 9.465948 42 H 10.755424 4.606739 3.834722 4.503058 6.085557 43 H 10.584580 5.164174 2.768363 4.408127 7.142226 36 37 38 39 40 36 H 0.000000 37 H 5.541101 0.000000 38 H 6.603410 2.178543 0.000000 39 H 8.331987 4.631515 2.454567 0.000000 40 H 6.565852 6.320513 4.961678 4.306489 0.000000 41 H 4.129130 4.800326 4.301688 4.960625 2.480215 42 H 2.714445 6.910677 8.299844 10.220472 8.800655 43 H 3.394837 5.858156 7.494026 9.624787 8.991558 41 42 43 41 H 0.000000 42 H 6.445648 0.000000 43 H 6.634143 1.782260 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): 0.3451738 0.0570103 0.0543086 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 2809.6129887440 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-20331.chk" B after Tr= 0.007849 -0.004249 0.003536 Rot= 1.000000 0.000114 0.000008 -0.000262 Ang= 0.03 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= 36960300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3052. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3043 905. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3052. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3393 689. Error on total polarization charges = 0.00977 SCF Done: E(RM06L) = -1754.61756091 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0065 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 -0.000069769 -0.000109527 -0.000044366 2 9 0.000061000 0.000057698 0.000141601 3 9 -0.000107568 0.000031602 -0.000161282 4 8 -0.000137549 -0.000327613 -0.000010224 5 1 0.000196425 0.000014237 -0.000047511 6 7 -0.000065687 -0.000424386 0.000061154 7 7 -0.000015556 0.000516543 0.000133345 8 7 0.000074410 0.000002540 -0.000315490 9 7 0.000003353 0.000029537 -0.000223438 10 7 0.000006056 -0.000148974 0.000118045 11 6 -0.000041457 -0.000216076 0.000636092 12 6 0.000027700 -0.000100753 -0.000395300 13 6 0.000081592 0.000100971 -0.000072205 14 6 0.000221687 0.000422984 -0.000091198 15 6 -0.000243769 -0.000355762 -0.000094493 16 6 0.000064721 0.000041683 0.000056456 17 6 -0.000047620 -0.000333416 -0.000193935 18 6 0.000039300 0.000481044 0.000009238 19 6 0.000030102 -0.000403839 0.000090046 20 6 -0.000003839 0.000567891 0.000011088 21 6 -0.000024270 0.000088968 0.000060907 22 6 0.000017251 0.000159480 0.000138664 23 6 -0.000012729 0.000038276 0.000191987 24 6 0.000023304 -0.000258212 -0.000020097 25 6 -0.000012124 -0.000035734 0.000033746 26 6 0.000019665 -0.000147391 0.000067252 27 6 0.000009644 -0.000151991 0.000024430 28 6 0.000000224 -0.000168712 0.000153074 29 6 -0.000006068 0.000170231 -0.000054025 30 6 -0.000058274 0.000183973 0.000050178 31 6 -0.000006055 0.000317040 -0.000304838 32 1 -0.000044114 -0.000069674 0.000181826 33 1 0.000042238 0.000086900 -0.000085243 34 1 0.000015944 0.000085621 0.000005072 35 1 0.000031336 -0.000054703 0.000084457 36 1 0.000002443 -0.000132525 0.000005236 37 1 0.000002364 0.000101440 -0.000052270 38 1 -0.000010037 0.000123553 0.000020095 39 1 0.000008562 0.000053729 -0.000093458 40 1 0.000015404 -0.000083590 -0.000031567 41 1 -0.000011196 -0.000063364 0.000091571 42 1 0.000002082 -0.000155149 0.000019833 43 1 -0.000079128 0.000065452 -0.000094452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000636092 RMS 0.000167280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000569155 RMS 0.000118856 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= -2.62D-05 DEPred=-3.08D-05 R= 8.52D-01 TightC=F SS= 1.41D+00 RLast= 3.44D-02 DXNew= 6.4348D-01 1.0325D-01 Trust test= 8.52D-01 RLast= 3.44D-02 DXMaxT set to 3.83D-01 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00310 0.00885 0.01079 0.01122 0.01174 Eigenvalues --- 0.01349 0.01463 0.01568 0.01683 0.01714 Eigenvalues --- 0.01758 0.01801 0.01827 0.02006 0.02044 Eigenvalues --- 0.02049 0.02121 0.02125 0.02130 0.02157 Eigenvalues --- 0.02166 0.02172 0.02174 0.02178 0.02184 Eigenvalues --- 0.02209 0.02212 0.02220 0.02267 0.02293 Eigenvalues --- 0.02323 0.02430 0.02449 0.02480 0.02597 Eigenvalues --- 0.03609 0.04634 0.05480 0.06600 0.07129 Eigenvalues --- 0.07427 0.08390 0.09285 0.12590 0.13577 Eigenvalues --- 0.15699 0.15983 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16013 0.16088 Eigenvalues --- 0.16295 0.17241 0.18795 0.22037 0.22118 Eigenvalues --- 0.22305 0.22957 0.23391 0.23513 0.23663 Eigenvalues --- 0.23728 0.24002 0.24550 0.24904 0.24943 Eigenvalues --- 0.24989 0.24997 0.25159 0.25343 0.26026 Eigenvalues --- 0.26249 0.26459 0.27756 0.30921 0.32671 Eigenvalues --- 0.34174 0.34290 0.34810 0.34876 0.34962 Eigenvalues --- 0.35048 0.35140 0.35169 0.35277 0.35404 Eigenvalues --- 0.35587 0.35669 0.35955 0.36278 0.37172 Eigenvalues --- 0.39767 0.41407 0.41534 0.41861 0.42283 Eigenvalues --- 0.43374 0.43695 0.44138 0.45131 0.45221 Eigenvalues --- 0.46017 0.46223 0.46682 0.46718 0.48160 Eigenvalues --- 0.48702 0.49226 0.50700 0.51014 0.51789 Eigenvalues --- 0.53086 0.53645 0.53868 0.55122 0.56001 Eigenvalues --- 0.58699 0.64666 1.22400 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.46471558D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00484 0.04344 0.11443 -0.16270 Iteration 1 RMS(Cart)= 0.00822351 RMS(Int)= 0.00001535 Iteration 2 RMS(Cart)= 0.00003122 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37525 0.00011 0.00009 0.00054 0.00063 3.37588 R2 3.19127 0.00006 0.00022 0.00040 0.00062 3.19189 R3 2.55345 -0.00016 -0.00005 -0.00048 -0.00053 2.55293 R4 2.59656 -0.00015 0.00034 -0.00098 -0.00064 2.59591 R5 1.82783 -0.00020 0.00031 -0.00037 -0.00007 1.82776 R6 2.67517 0.00031 0.00000 0.00082 0.00082 2.67599 R7 2.57119 0.00013 -0.00013 0.00024 0.00011 2.57131 R8 2.49983 -0.00054 0.00002 -0.00061 -0.00059 2.49925 R9 2.57363 -0.00030 0.00005 -0.00018 -0.00013 2.57351 R10 2.50405 -0.00009 0.00005 -0.00018 -0.00013 2.50392 R11 2.55113 0.00022 0.00003 0.00032 0.00035 2.55148 R12 2.72754 -0.00017 -0.00004 -0.00034 -0.00038 2.72716 R13 2.54064 -0.00011 0.00012 -0.00045 -0.00033 2.54031 R14 2.53677 0.00016 -0.00018 0.00046 0.00028 2.53706 R15 2.20879 0.00006 -0.00005 0.00005 0.00001 2.20880 R16 2.04402 -0.00020 0.00023 -0.00047 -0.00024 2.04378 R17 2.04161 -0.00012 0.00024 -0.00037 -0.00013 2.04148 R18 2.93132 -0.00006 0.00011 -0.00030 -0.00019 2.93113 R19 2.05694 -0.00014 0.00029 -0.00046 -0.00016 2.05677 R20 2.06538 -0.00014 0.00024 -0.00039 -0.00015 2.06523 R21 2.94878 0.00018 -0.00083 0.00132 0.00049 2.94927 R22 2.79098 0.00012 0.00022 -0.00002 0.00020 2.79118 R23 2.63863 -0.00010 0.00013 -0.00031 -0.00018 2.63845 R24 2.63421 0.00040 -0.00052 0.00121 0.00069 2.63490 R25 2.62328 -0.00000 0.00005 -0.00000 0.00004 2.62333 R26 2.04716 -0.00009 0.00016 -0.00022 -0.00006 2.04709 R27 2.63774 0.00022 -0.00017 0.00067 0.00050 2.63825 R28 2.60923 -0.00020 0.00005 -0.00080 -0.00075 2.60848 R29 2.05857 -0.00010 0.00016 -0.00034 -0.00017 2.05840 R30 2.58855 -0.00027 0.00004 -0.00065 -0.00061 2.58794 R31 2.60767 0.00008 0.00000 0.00011 0.00012 2.60779 R32 2.05067 -0.00013 0.00022 -0.00045 -0.00023 2.05044 R33 2.65225 -0.00016 0.00005 -0.00054 -0.00049 2.65175 R34 2.04427 -0.00011 0.00020 -0.00034 -0.00014 2.04413 R35 2.76878 0.00009 -0.00005 0.00021 0.00017 2.76895 R36 2.65083 0.00004 -0.00007 0.00011 0.00004 2.65087 R37 2.65188 0.00012 -0.00008 0.00028 0.00020 2.65209 R38 2.61670 -0.00007 0.00005 -0.00022 -0.00017 2.61653 R39 2.05070 -0.00012 0.00026 -0.00036 -0.00011 2.05059 R40 2.65189 0.00008 -0.00007 0.00021 0.00014 2.65204 R41 2.04939 -0.00010 0.00021 -0.00031 -0.00009 2.04929 R42 2.65325 0.00004 -0.00005 0.00009 0.00004 2.65330 R43 2.69244 -0.00012 0.00013 -0.00030 -0.00017 2.69227 R44 2.61525 -0.00011 0.00007 -0.00026 -0.00019 2.61506 R45 2.04984 -0.00009 0.00020 -0.00026 -0.00007 2.04978 R46 2.04951 -0.00011 0.00020 -0.00035 -0.00014 2.04936 A1 1.54899 0.00001 0.00003 -0.00021 -0.00019 1.54881 A2 1.89621 0.00005 -0.00042 0.00030 -0.00012 1.89609 A3 1.78360 -0.00036 0.00031 -0.00092 -0.00061 1.78299 A4 1.77636 -0.00057 0.00041 -0.00139 -0.00098 1.77538 A5 1.91520 0.00031 -0.00028 0.00074 0.00046 1.91565 A6 2.10660 -0.00019 0.00011 -0.00066 -0.00055 2.10605 A7 2.25378 -0.00012 0.00015 -0.00013 0.00002 2.25380 A8 1.95274 0.00002 0.00017 -0.00018 -0.00002 1.95272 A9 2.02015 0.00057 -0.00043 0.00148 0.00105 2.02120 A10 2.14765 -0.00026 0.00019 -0.00063 -0.00044 2.14721 A11 2.11532 -0.00031 0.00025 -0.00085 -0.00061 2.11472 A12 1.92934 0.00005 -0.00001 0.00009 0.00008 1.92942 A13 2.21874 -0.00006 -0.00006 -0.00011 -0.00018 2.21856 A14 2.13510 0.00001 0.00008 0.00002 0.00010 2.13520 A15 1.94409 -0.00011 0.00025 -0.00034 -0.00009 1.94401 A16 1.88102 0.00010 -0.00018 0.00112 0.00094 1.88196 A17 1.91156 -0.00003 -0.00000 -0.00070 -0.00070 1.91086 A18 1.92753 0.00008 -0.00024 0.00086 0.00062 1.92816 A19 1.88721 -0.00001 -0.00007 -0.00064 -0.00071 1.88651 A20 1.91242 -0.00003 0.00025 -0.00033 -0.00008 1.91234 A21 1.82037 -0.00021 0.00052 -0.00178 -0.00126 1.81911 A22 1.94330 -0.00000 0.00032 -0.00079 -0.00047 1.94284 A23 1.95971 0.00006 0.00050 -0.00110 -0.00060 1.95911 A24 1.89794 0.00021 -0.00058 0.00177 0.00119 1.89913 A25 1.93004 0.00006 -0.00015 0.00111 0.00096 1.93100 A26 1.91023 -0.00011 -0.00060 0.00080 0.00020 1.91044 A27 2.08973 -0.00012 0.00082 -0.00127 -0.00045 2.08928 A28 2.12203 0.00019 -0.00104 0.00145 0.00041 2.12245 A29 2.06512 -0.00007 0.00015 -0.00006 0.00009 2.06521 A30 2.07678 0.00008 -0.00026 0.00069 0.00043 2.07721 A31 2.12520 -0.00005 0.00027 -0.00056 -0.00029 2.12491 A32 2.07985 -0.00003 -0.00005 -0.00011 -0.00016 2.07969 A33 2.06654 -0.00001 0.00007 -0.00000 0.00007 2.06661 A34 2.08651 0.00007 -0.00019 0.00039 0.00020 2.08671 A35 2.12955 -0.00006 0.00012 -0.00041 -0.00029 2.12926 A36 2.06396 -0.00006 0.00004 -0.00081 -0.00077 2.06319 A37 2.06976 0.00002 0.00001 0.00039 0.00040 2.07016 A38 2.14883 0.00004 -0.00005 0.00040 0.00035 2.14918 A39 2.09736 0.00021 -0.00019 0.00194 0.00175 2.09911 A40 2.05357 0.00021 -0.00078 0.00183 0.00105 2.05462 A41 2.09622 -0.00011 0.00060 -0.00043 0.00017 2.09639 A42 2.13176 -0.00010 0.00015 -0.00138 -0.00123 2.13053 A43 2.23283 0.00008 0.00027 -0.00027 -0.00000 2.23283 A44 2.04271 -0.00002 -0.00031 0.00056 0.00025 2.04296 A45 2.00739 -0.00006 0.00005 -0.00030 -0.00025 2.00715 A46 1.96756 -0.00004 -0.00016 0.00018 0.00001 1.96757 A47 2.18602 0.00005 0.00028 -0.00034 -0.00006 2.18596 A48 2.12813 -0.00001 -0.00004 0.00008 0.00004 2.12817 A49 1.95269 -0.00001 -0.00005 0.00003 -0.00004 1.95266 A50 2.09787 0.00002 0.00019 -0.00006 0.00012 2.09800 A51 2.23259 -0.00001 -0.00015 0.00006 -0.00009 2.23250 A52 2.00263 0.00002 0.00000 0.00021 0.00021 2.00285 A53 2.09897 0.00004 -0.00008 -0.00005 -0.00013 2.09884 A54 2.18157 -0.00006 0.00008 -0.00016 -0.00008 2.18149 A55 2.12011 -0.00005 0.00019 -0.00027 -0.00008 2.12003 A56 2.08547 0.00004 -0.00011 0.00023 0.00012 2.08559 A57 2.07761 0.00001 -0.00009 0.00005 -0.00004 2.07756 A58 2.10709 -0.00002 0.00005 -0.00003 0.00003 2.10711 A59 2.10389 0.00001 -0.00010 0.00004 -0.00006 2.10383 A60 2.07220 0.00001 0.00005 -0.00002 0.00003 2.07223 A61 2.09054 -0.00002 0.00010 -0.00011 -0.00001 2.09054 A62 2.10076 -0.00001 0.00008 -0.00011 -0.00003 2.10074 A63 2.09188 0.00003 -0.00018 0.00022 0.00003 2.09191 A64 2.09340 0.00005 -0.00021 0.00022 0.00001 2.09341 A65 2.09408 0.00006 0.00006 -0.00001 0.00005 2.09413 A66 2.09571 -0.00011 0.00015 -0.00021 -0.00006 2.09565 A67 2.09037 -0.00004 0.00016 -0.00017 -0.00001 2.09036 A68 2.09102 0.00004 -0.00019 0.00023 0.00003 2.09106 A69 2.10179 0.00000 0.00003 -0.00005 -0.00002 2.10177 A70 2.10736 0.00001 -0.00002 0.00004 0.00003 2.10739 A71 2.07640 0.00000 -0.00015 0.00004 -0.00011 2.07629 A72 2.09942 -0.00002 0.00017 -0.00009 0.00008 2.09950 A73 3.14627 -0.00041 0.00242 -0.00824 -0.00582 3.14045 A74 3.14135 0.00003 0.00019 0.00057 0.00077 3.14212 D1 -0.01339 -0.00005 -0.00356 0.00275 -0.00081 -0.01420 D2 3.07074 -0.00004 -0.00214 0.00106 -0.00108 3.06966 D3 0.00465 0.00004 0.00374 -0.00318 0.00056 0.00522 D4 3.13845 0.00002 0.00091 -0.00064 0.00027 3.13872 D5 -2.98604 -0.00003 0.00124 -0.00002 0.00123 -2.98482 D6 -0.94217 0.00010 0.00101 0.00068 0.00168 -0.94049 D7 1.20674 0.00001 0.00083 0.00033 0.00116 1.20791 D8 0.00355 -0.00003 -0.00108 0.00082 -0.00025 0.00330 D9 3.13399 0.00001 -0.00023 0.00034 0.00010 3.13409 D10 -0.01186 0.00002 0.00096 -0.00077 0.00019 -0.01167 D11 3.13330 0.00002 -0.00022 0.00054 0.00033 3.13362 D12 -0.01301 -0.00001 -0.00005 -0.00001 -0.00007 -0.01308 D13 -3.03387 0.00001 0.00001 0.00045 0.00046 -3.03342 D14 0.00586 0.00002 0.00072 -0.00051 0.00020 0.00606 D15 -3.12481 -0.00002 -0.00011 -0.00004 -0.00014 -3.12495 D16 0.01653 -0.00000 -0.00062 0.00054 -0.00008 0.01646 D17 -3.12842 -0.00000 0.00049 -0.00070 -0.00020 -3.12862 D18 3.02422 -0.00003 -0.00070 -0.00000 -0.00070 3.02352 D19 -0.12073 -0.00002 0.00042 -0.00125 -0.00083 -0.12156 D20 1.72635 0.00008 -0.00034 0.00160 0.00126 1.72760 D21 -0.39060 -0.00001 -0.00008 0.00001 -0.00008 -0.39068 D22 -2.46999 -0.00002 -0.00027 0.00014 -0.00014 -2.47013 D23 -1.26857 0.00008 -0.00023 0.00210 0.00187 -1.26670 D24 2.89766 -0.00002 0.00003 0.00051 0.00054 2.89820 D25 0.81827 -0.00003 -0.00016 0.00064 0.00048 0.81875 D26 0.01859 0.00005 0.00233 -0.00150 0.00084 0.01943 D27 -3.06770 0.00003 0.00095 0.00014 0.00110 -3.06660 D28 -0.01532 -0.00002 0.00057 -0.00098 -0.00041 -0.01574 D29 3.13160 -0.00002 -0.00038 -0.00005 -0.00043 3.13117 D30 1.19159 -0.00010 -0.00531 -0.00307 -0.00838 1.18322 D31 -0.88341 -0.00009 -0.00567 -0.00207 -0.00774 -0.89115 D32 -2.98129 -0.00012 -0.00448 -0.00485 -0.00933 -2.99062 D33 -3.00199 0.00000 -0.00552 -0.00131 -0.00684 -3.00883 D34 1.20619 0.00001 -0.00589 -0.00031 -0.00620 1.19999 D35 -0.89169 -0.00002 -0.00470 -0.00309 -0.00779 -0.89948 D36 -0.90964 0.00001 -0.00541 -0.00160 -0.00700 -0.91665 D37 -2.98465 0.00002 -0.00578 -0.00059 -0.00637 -2.99101 D38 1.20066 -0.00002 -0.00458 -0.00337 -0.00796 1.19270 D39 -0.08164 0.00001 0.00109 -0.00465 -0.00356 -0.08520 D40 -3.10077 0.00000 0.00174 -0.00587 -0.00412 -3.10489 D41 1.91449 -0.00012 0.00156 -0.00620 -0.00464 1.90985 D42 -1.10464 -0.00013 0.00221 -0.00741 -0.00521 -1.10985 D43 -2.25859 0.00001 0.00065 -0.00327 -0.00261 -2.26121 D44 1.00546 -0.00000 0.00131 -0.00448 -0.00318 1.00229 D45 0.20888 -0.00006 -0.00006 -0.00009 -0.00015 0.20873 D46 -2.95808 -0.00006 0.00050 -0.00052 -0.00002 -2.95810 D47 -1.81642 0.00014 -0.00093 0.00210 0.00117 -1.81525 D48 1.29981 0.00013 -0.00037 0.00167 0.00131 1.30111 D49 2.37626 -0.00009 0.00027 -0.00129 -0.00102 2.37524 D50 -0.79069 -0.00009 0.00082 -0.00172 -0.00089 -0.79159 D51 -3.03990 -0.00003 0.00081 -0.00130 -0.00048 -3.04039 D52 0.04529 -0.00002 -0.00012 -0.00091 -0.00103 0.04426 D53 -0.01680 0.00000 0.00010 -0.00001 0.00009 -0.01671 D54 3.06839 0.00001 -0.00083 0.00037 -0.00046 3.06794 D55 -0.01249 0.00001 -0.00015 0.00107 0.00092 -0.01157 D56 3.06770 0.00002 -0.00071 0.00142 0.00071 3.06841 D57 -3.03329 0.00001 0.00045 -0.00005 0.00040 -3.03289 D58 0.04690 0.00001 -0.00012 0.00031 0.00019 0.04709 D59 -3.14054 0.00002 -0.00001 0.00032 0.00031 -3.14023 D60 -0.03579 -0.00001 0.00005 -0.00048 -0.00042 -0.03621 D61 0.05596 0.00002 0.00089 -0.00004 0.00085 0.05681 D62 -3.12247 -0.00002 0.00095 -0.00083 0.00012 -3.12235 D63 -3.12001 -0.00002 -0.00012 -0.00022 -0.00034 -3.12035 D64 0.05881 -0.00001 -0.00010 0.00037 0.00027 0.05909 D65 0.05883 0.00001 -0.00019 0.00059 0.00040 0.05923 D66 -3.04553 0.00003 -0.00017 0.00118 0.00101 -3.04452 D67 -0.02863 -0.00000 0.00018 -0.00028 -0.00010 -0.02873 D68 3.07392 -0.00002 0.00016 -0.00090 -0.00074 3.07318 D69 3.05487 0.00001 -0.00065 0.00027 -0.00038 3.05450 D70 -0.02386 -0.00001 -0.00002 -0.00017 -0.00019 -0.02405 D71 0.03500 -0.00002 -0.00072 0.00059 -0.00013 0.03488 D72 3.11414 -0.00001 0.00082 -0.00124 -0.00042 3.11372 D73 -3.08166 -0.00002 -0.00126 0.00100 -0.00026 -3.08192 D74 -0.00252 -0.00000 0.00028 -0.00084 -0.00056 -0.00308 D75 0.00492 -0.00002 -0.00336 0.00314 -0.00022 0.00469 D76 3.14089 -0.00001 -0.00237 0.00216 -0.00020 3.14069 D77 -3.12814 0.00000 -0.00026 0.00035 0.00009 -3.12804 D78 0.00783 0.00001 0.00074 -0.00062 0.00012 0.00795 D79 -3.10033 0.00004 0.00112 0.00045 0.00157 -3.09876 D80 0.03871 0.00003 0.00110 0.00040 0.00149 0.04020 D81 0.04717 0.00003 0.00007 0.00148 0.00155 0.04872 D82 -3.09697 0.00003 0.00005 0.00142 0.00147 -3.09550 D83 3.14043 -0.00000 0.00007 -0.00011 -0.00003 3.14040 D84 0.00333 0.00000 0.00010 0.00002 0.00013 0.00345 D85 0.00138 0.00000 0.00010 -0.00006 0.00005 0.00142 D86 -3.13573 0.00001 0.00013 0.00008 0.00021 -3.13552 D87 -3.14057 0.00000 -0.00004 0.00010 0.00006 -3.14051 D88 0.00134 0.00000 -0.00001 0.00001 -0.00000 0.00134 D89 -0.00147 -0.00000 -0.00007 0.00004 -0.00002 -0.00149 D90 3.14045 -0.00000 -0.00004 -0.00004 -0.00008 3.14037 D91 -0.00050 -0.00000 -0.00005 0.00001 -0.00003 -0.00053 D92 -3.14044 0.00000 -0.00002 0.00005 0.00003 -3.14041 D93 3.13669 -0.00001 -0.00008 -0.00012 -0.00019 3.13650 D94 -0.00325 -0.00000 -0.00005 -0.00008 -0.00013 -0.00338 D95 -0.00032 -0.00000 -0.00004 0.00004 -0.00000 -0.00032 D96 -3.14074 0.00000 -0.00004 0.00005 0.00001 -3.14072 D97 3.13963 -0.00000 -0.00007 0.00000 -0.00007 3.13957 D98 -0.00079 -0.00000 -0.00006 0.00001 -0.00005 -0.00084 D99 0.00023 0.00000 0.00008 -0.00005 0.00003 0.00026 D100 -3.14122 0.00000 0.00001 0.00003 0.00004 -3.14118 D101 3.14065 0.00000 0.00007 -0.00006 0.00001 3.14066 D102 -0.00080 -0.00000 0.00000 0.00002 0.00002 -0.00078 D103 0.00067 -0.00000 -0.00002 0.00001 -0.00001 0.00066 D104 -3.14125 0.00000 -0.00005 0.00010 0.00004 -3.14120 D105 -3.14106 -0.00000 0.00005 -0.00007 -0.00002 -3.14109 D106 0.00020 0.00000 0.00002 0.00002 0.00003 0.00024 Item Value Threshold Converged? Maximum Force 0.000569 0.000002 NO RMS Force 0.000119 0.000001 NO Maximum Displacement 0.051348 0.000006 NO RMS Displacement 0.008223 0.000004 NO Predicted change in Energy=-7.275778D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182183 5.359218 7.774584 2 9 0 0.041053 7.363855 1.068598 3 9 0 2.817206 10.172194 4.826998 4 8 0 2.571221 5.938725 5.051695 5 1 0 1.621888 5.753627 5.049944 6 7 0 4.950623 6.163140 1.656996 7 7 0 4.798615 8.212955 2.632708 8 7 0 4.641951 7.223932 3.555694 9 7 0 1.772701 7.738876 8.786554 10 7 0 0.081939 9.094071 16.079926 11 6 0 4.983649 7.516574 1.520732 12 6 0 4.723940 6.019027 2.951974 13 6 0 4.278552 7.537955 4.916581 14 6 0 2.759213 7.338335 5.156653 15 6 0 1.969897 8.101542 4.047495 16 6 0 1.291136 7.382208 3.061979 17 6 0 0.695989 8.071934 2.014510 18 6 0 0.719009 9.465791 1.938823 19 6 0 1.417777 10.160337 2.905616 20 6 0 2.038172 9.488822 3.925246 21 6 0 2.369238 7.857045 6.483482 22 6 0 2.087535 7.136994 7.626513 23 6 0 1.812228 5.513508 9.415408 24 6 0 1.628343 6.854341 9.786158 25 6 0 1.297012 7.314673 11.137203 26 6 0 1.190192 6.418047 12.210718 27 6 0 0.877633 6.870016 13.481612 28 6 0 0.665376 8.239704 13.701675 29 6 0 0.770894 9.145645 12.634186 30 6 0 1.083891 8.682433 11.368307 31 6 0 0.344582 8.709681 15.007796 32 1 0 5.158895 8.009610 0.574216 33 1 0 4.615869 5.091747 3.495600 34 1 0 1.261248 6.299351 3.065403 35 1 0 0.157289 9.954337 1.143665 36 1 0 2.313655 8.934901 6.595134 37 1 0 1.735452 4.634395 10.040990 38 1 0 1.355555 5.356129 12.060765 39 1 0 0.797636 6.171758 14.307473 40 1 0 0.606771 10.203864 12.806820 41 1 0 1.167899 9.374700 10.537766 42 1 0 4.561526 8.571524 5.107024 43 1 0 4.819568 6.878480 5.599781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.319375 0.000000 3 F 5.679459 5.451547 0.000000 4 O 2.810925 4.929281 4.246559 0.000000 5 H 2.809475 4.576352 4.582818 0.967211 0.000000 6 N 6.762798 5.088400 5.538312 4.151615 4.770774 7 N 6.436491 5.079548 3.546760 3.998113 4.688594 8 N 5.227490 5.231968 3.692988 2.859669 3.676325 9 N 2.618116 7.918718 4.763414 4.222244 4.233935 10 N 9.345527 15.110768 11.630668 11.737743 11.627146 11 C 7.184223 4.965582 4.762057 4.558193 5.183122 12 C 5.491215 5.223514 4.939650 3.008235 3.754283 13 C 4.160509 5.726577 3.013764 2.343240 3.203041 14 C 3.332181 4.909302 2.853558 1.416074 1.953508 15 C 4.632127 3.624700 2.369210 2.459225 2.576571 16 C 5.205295 2.353001 3.637060 2.771504 2.591077 17 C 6.538046 1.350950 4.101310 4.158314 3.930101 18 C 7.284293 2.373826 3.639092 5.055775 4.926908 19 C 6.880546 3.618055 2.377025 4.874228 4.904987 20 C 5.647279 4.082207 1.373698 3.762475 3.922998 21 C 2.817991 5.914783 2.881758 2.402241 2.652909 22 C 1.786441 6.873559 4.193107 2.880883 2.961290 23 C 1.689076 8.730985 6.615651 4.449592 4.376204 24 C 2.566820 8.875526 6.083980 4.913503 4.862441 25 C 3.989303 10.146756 7.091904 6.367907 6.292624 26 C 4.667382 11.241082 8.441571 7.306750 7.204478 27 C 6.046035 12.450971 9.464073 8.648644 8.537755 28 C 6.762271 12.678783 9.334066 9.151442 9.052510 29 C 6.320167 11.724772 8.135932 8.427318 8.351689 30 C 5.016459 10.436004 6.929105 7.045543 6.984916 31 C 8.180571 14.007306 10.578348 10.571663 10.465590 32 H 8.229865 5.182058 5.314737 5.570677 6.134494 33 H 4.929916 5.655241 5.551464 2.705437 3.437730 34 H 4.889617 2.570852 4.530246 2.406540 2.089564 35 H 8.317716 2.594175 4.548578 6.101222 5.920307 36 H 3.767479 6.178633 2.216024 3.380179 3.603700 37 H 2.421061 9.530203 7.682651 5.224256 5.116260 38 H 4.365166 11.251072 8.812394 7.137529 7.027129 39 H 6.727245 13.313952 10.486256 9.427053 9.303551 40 H 7.160720 12.090142 8.280373 9.066004 9.000232 41 H 4.978759 9.745688 5.997423 6.623610 6.590482 42 H 4.805836 6.180779 2.383949 3.300910 4.072502 43 H 3.740819 6.603137 3.931310 2.497720 3.434061 6 7 8 9 10 6 N 0.000000 7 N 2.275272 0.000000 8 N 2.196728 1.361841 0.000000 9 N 7.963211 6.873916 5.988294 0.000000 10 N 15.502109 14.277642 13.459106 7.608450 0.000000 11 C 1.360677 1.325019 2.084098 7.946809 15.442973 12 C 1.322544 2.218293 1.350184 6.760918 14.259986 13 C 3.600929 2.437655 1.443150 4.614797 12.027192 14 C 4.293130 3.360717 2.474038 3.782832 11.382808 15 C 4.284463 3.164756 2.855161 4.757005 12.220021 16 C 4.105114 3.629989 3.390689 5.755856 13.185583 17 C 4.676882 4.151337 4.320298 6.865189 14.115869 18 C 5.375267 4.323686 4.798924 7.140302 14.160326 19 C 5.478836 3.911118 4.409124 6.369841 13.284722 20 C 4.968651 3.304321 3.470729 5.173499 12.317424 21 C 5.729558 4.566946 3.760053 2.382008 9.942521 22 C 6.691846 5.783228 4.806680 1.344276 8.905772 23 C 8.394315 7.887366 6.728235 2.312851 7.760807 24 C 8.809006 7.941555 6.930881 1.342553 6.857061 25 C 10.224932 9.240917 8.287106 2.435524 5.391955 26 C 11.206556 10.391376 9.352729 3.716021 4.833229 27 C 12.526392 11.613626 10.621639 4.857946 3.511522 28 C 12.951825 11.815515 10.944673 5.063142 2.593535 29 C 12.118754 10.822292 10.054705 4.217451 3.514320 30 C 10.752118 9.504224 8.707695 2.833763 4.834533 31 C 14.350761 13.161608 12.321748 6.456457 1.168846 32 H 2.150637 2.099653 3.126296 8.887187 16.351715 33 H 2.154161 3.243442 2.133192 6.563923 13.962106 34 H 3.951412 4.045005 3.538981 5.921603 13.363347 35 H 6.132922 5.176057 5.777992 8.119826 14.961205 36 H 6.246717 4.732552 4.193635 2.554492 9.745111 37 H 9.108554 8.779049 7.563896 3.348552 7.687104 38 H 11.036947 10.435725 9.307273 4.070866 5.634534 39 H 13.314727 12.508974 11.466760 5.821267 3.491953 40 H 12.629928 11.182478 10.523593 4.857787 3.495757 41 H 10.173063 8.776200 8.089757 2.471528 5.654521 42 H 4.225448 2.511379 2.056477 4.691459 11.863572 43 H 4.009295 3.253426 2.080667 4.492126 11.712703 11 12 13 14 15 11 C 0.000000 12 C 2.087714 0.000000 13 C 3.468344 2.522933 0.000000 14 C 4.266123 3.234398 1.551088 0.000000 15 C 3.976106 3.622401 2.530381 1.560685 0.000000 16 C 4.003517 3.695201 3.519724 2.558287 1.396209 17 C 4.351583 4.617104 4.641326 3.829899 2.399322 18 C 4.707590 5.380160 5.025330 4.363820 2.805778 19 C 4.650036 5.299369 4.370915 3.851015 2.418132 20 C 4.283373 4.494450 3.131761 2.580864 1.394328 21 C 5.619604 4.625417 2.490478 1.477029 2.480581 22 C 6.768465 5.481952 3.507856 2.567469 3.708579 23 C 8.740486 7.107010 5.515486 4.729035 5.961315 24 C 8.945049 7.548943 5.586029 4.790139 5.882552 25 C 10.300901 8.967748 6.901853 6.156750 7.164907 26 C 11.396179 9.918212 7.999788 7.284820 8.371399 27 C 12.662546 11.242399 9.239706 8.547784 9.576652 28 C 12.943947 11.702966 9.524987 8.843869 9.742897 29 C 11.996251 10.915473 8.628428 7.945646 8.732642 30 C 10.655613 9.548736 7.289751 6.572515 7.397076 31 C 14.312419 13.105771 10.894112 10.235040 11.096832 32 H 1.081521 3.131348 4.455737 5.216111 4.716124 33 H 3.148834 1.080304 2.849018 3.354612 4.045321 34 H 4.209977 3.475871 3.750349 2.774295 2.171308 35 H 5.420204 6.293722 6.087578 5.451380 3.892380 36 H 5.906782 5.252086 2.937655 2.194715 2.702429 37 H 9.563083 7.816804 6.415418 5.675926 6.928063 38 H 11.354421 9.734244 8.021449 7.318890 8.492773 39 H 13.521537 12.016095 10.108023 9.431129 10.505494 40 H 12.399773 11.470916 9.101918 8.448036 9.110633 41 H 9.965916 9.024977 6.681880 5.969543 6.662413 42 H 3.761994 3.344527 1.088397 2.184388 2.839019 43 H 4.131916 2.785442 1.092871 2.157056 3.467866 16 17 18 19 20 16 C 0.000000 17 C 1.388205 0.000000 18 C 2.435184 1.396100 0.000000 19 C 2.785406 2.382536 1.380348 0.000000 20 C 2.396062 2.731290 2.384659 1.369478 0.000000 21 C 3.618626 4.776782 5.095610 4.360224 3.052355 22 C 4.639973 5.857055 6.296505 5.645888 4.385533 23 C 6.643015 7.909793 8.527308 8.007872 6.782039 24 C 6.753291 7.921511 8.320289 7.636478 6.438845 25 C 8.075508 9.173778 9.464226 8.710419 7.568920 26 C 9.199958 10.341289 10.724858 10.032022 8.876811 27 C 10.440406 11.531350 11.832125 11.089169 9.976428 28 C 10.692521 11.688409 11.826700 10.991352 9.951051 29 C 9.747180 10.674081 10.700279 9.802711 8.807349 30 C 8.410031 9.381722 9.469000 8.597257 7.547190 31 C 12.056562 13.013673 13.096180 12.235967 11.238247 32 H 4.641353 4.689975 4.867772 4.904795 4.812108 33 H 4.060553 5.142043 6.061463 6.022166 5.115016 34 H 1.083275 2.136807 3.404342 3.867460 3.393474 35 H 3.403143 2.142898 1.089258 2.176175 3.389929 36 H 3.992441 4.933931 4.950350 3.989591 2.740624 37 H 7.513621 8.793267 9.487922 9.030533 7.814053 38 H 9.224277 10.427745 10.942953 10.339296 9.150507 39 H 11.321213 12.439370 12.800013 12.095275 10.969616 40 H 10.168186 11.001229 10.893608 9.934458 9.024552 41 H 7.737739 8.635149 8.611133 7.676547 6.670518 42 H 4.036352 4.975502 5.059857 4.153756 2.933488 43 H 4.375387 5.593068 6.075473 5.440707 4.165826 21 22 23 24 25 21 C 0.000000 22 C 1.379982 0.000000 23 C 3.794551 2.431388 0.000000 24 C 3.530157 2.225942 1.403247 0.000000 25 C 4.806345 3.602976 2.544448 1.465267 0.000000 26 C 6.021802 4.726209 3.003144 2.502164 1.402778 27 C 7.223084 5.984758 4.387208 3.770968 2.422779 28 C 7.426431 6.336095 5.207638 4.263544 2.798422 29 C 6.484317 5.553829 4.963600 3.754538 2.422854 30 C 5.118096 4.170936 3.792937 2.478214 1.403423 31 C 8.802849 7.745616 6.606383 5.688218 4.223110 32 H 6.536427 7.741421 9.777391 9.932739 11.268263 33 H 4.649910 5.257371 6.563720 7.183534 8.622662 34 H 3.916288 4.710426 6.422125 6.753615 8.135484 35 H 6.148577 7.327386 9.533180 9.298745 10.398922 36 H 1.085048 2.085028 4.462208 3.870531 4.928396 37 H 4.841800 3.495235 1.081706 2.237091 2.928788 38 H 6.195823 4.834239 2.689094 2.737314 2.166170 39 H 8.156283 6.872463 5.039343 4.647395 3.406794 40 H 6.971259 6.199510 5.912210 4.624641 3.407561 41 H 4.492629 3.785294 4.072302 2.670043 2.149350 42 H 2.685376 3.811342 5.955860 5.783301 6.971354 43 H 2.782559 3.411521 5.046410 5.264053 6.577363 26 27 28 29 30 26 C 0.000000 27 C 1.384609 0.000000 28 C 2.411808 1.403398 0.000000 29 C 2.791940 2.430640 1.404064 0.000000 30 C 2.418347 2.791676 2.411590 1.383829 0.000000 31 C 3.713527 2.449029 1.424689 2.450679 3.713919 32 H 12.397252 13.646566 13.877133 12.883633 11.557281 33 H 9.457675 10.810046 11.387712 10.711288 9.345984 34 H 9.146361 10.438881 10.828218 9.995171 8.639951 35 H 11.664129 12.738009 12.684704 11.535275 10.345030 36 H 6.255519 7.331405 7.328236 6.236560 4.935508 37 H 2.861196 4.191866 5.248231 5.292109 4.309631 38 H 1.085127 2.130510 3.388796 3.876993 3.408460 39 H 2.147356 1.084440 2.158909 3.412420 3.876097 40 H 3.876613 3.412220 2.159195 1.084696 2.147490 41 H 3.397214 3.876071 3.398685 2.145940 1.084476 42 H 8.152658 9.305908 9.442357 8.447288 7.163094 43 H 7.555717 8.812616 9.206027 8.427019 7.105310 31 32 33 34 35 31 C 0.000000 32 H 15.231412 0.000000 33 H 12.800937 4.164527 0.000000 34 H 12.217639 4.931800 3.591219 0.000000 35 H 13.921148 5.396508 7.003950 4.274427 0.000000 36 H 8.642965 6.723318 5.447672 4.529092 5.950435 37 H 6.573555 10.617526 7.165759 7.187195 10.485933 38 H 4.577485 12.387379 9.168511 9.045169 11.906403 39 H 2.671473 14.525860 11.517027 11.252348 13.711447 40 H 2.673129 13.235300 11.353652 10.515168 11.674480 41 H 4.593611 10.819605 8.934443 8.081008 9.466068 42 H 10.762294 4.606403 3.835165 4.496979 6.084217 43 H 10.577785 5.162451 2.767939 4.406824 7.145258 36 37 38 39 40 36 H 0.000000 37 H 5.540992 0.000000 38 H 6.602930 2.178235 0.000000 39 H 8.331473 4.630967 2.454429 0.000000 40 H 6.565726 6.320025 4.961634 4.306538 0.000000 41 H 4.129228 4.799937 4.301587 4.960506 2.480117 42 H 2.720191 6.916047 8.304909 10.226142 8.808602 43 H 3.391046 5.854232 7.487406 9.617655 8.985947 41 42 43 41 H 0.000000 42 H 6.454049 0.000000 43 H 6.629441 1.782075 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): 0.3447342 0.0570342 0.0542924 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 2809.2321056436 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-20331.chk" B after Tr= -0.004311 0.003625 -0.002797 Rot= 1.000000 -0.000087 0.000004 0.000139 Ang= -0.02 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= 36981363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1479. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 2653 621. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1479. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2677 2484. Error on total polarization charges = 0.00977 SCF Done: E(RM06L) = -1754.61756582 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0065 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 -0.000056229 -0.000009277 0.000102664 2 9 0.000008686 -0.000017136 0.000016999 3 9 0.000047629 -0.000045943 -0.000047399 4 8 -0.000173690 -0.000144417 0.000062445 5 1 0.000152727 0.000004028 -0.000030729 6 7 0.000000610 -0.000126271 -0.000031909 7 7 -0.000063841 0.000156260 0.000018482 8 7 -0.000069805 0.000047689 -0.000089831 9 7 0.000011342 0.000016607 -0.000084783 10 7 -0.000031965 0.000067089 0.000030125 11 6 0.000027026 0.000006623 0.000121716 12 6 0.000001762 -0.000058068 -0.000046441 13 6 0.000010944 -0.000053118 0.000075858 14 6 0.000027402 0.000157615 -0.000078584 15 6 0.000027708 -0.000124119 0.000048480 16 6 0.000056196 0.000015167 -0.000035714 17 6 -0.000031426 -0.000068118 -0.000074254 18 6 -0.000034484 0.000082860 -0.000014885 19 6 0.000059418 0.000018167 0.000050625 20 6 -0.000002224 0.000067533 -0.000050463 21 6 0.000016737 0.000022515 -0.000010952 22 6 0.000049566 0.000018633 0.000011924 23 6 0.000010371 -0.000036182 -0.000020922 24 6 -0.000006374 -0.000049080 0.000044207 25 6 -0.000018869 0.000017483 0.000019107 26 6 0.000032321 -0.000101043 -0.000011327 27 6 -0.000020332 -0.000065433 0.000115352 28 6 -0.000020489 0.000056150 -0.000008211 29 6 -0.000011167 0.000109118 -0.000011042 30 6 -0.000014967 0.000042803 -0.000037980 31 6 0.000057908 -0.000139163 -0.000059940 32 1 -0.000019087 -0.000034326 0.000071534 33 1 0.000009144 0.000081157 -0.000025096 34 1 -0.000007475 0.000060039 0.000015830 35 1 0.000017787 -0.000039536 0.000034093 36 1 -0.000002570 -0.000049039 -0.000005084 37 1 -0.000007485 0.000052495 -0.000037508 38 1 -0.000007282 0.000082681 0.000022447 39 1 0.000002033 0.000037878 -0.000058503 40 1 0.000008103 -0.000059149 -0.000023848 41 1 -0.000007697 -0.000026979 0.000049935 42 1 -0.000003910 -0.000041960 -0.000002560 43 1 -0.000024051 0.000067766 -0.000013858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173690 RMS 0.000057973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158561 RMS 0.000046878 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= -4.91D-06 DEPred=-7.28D-06 R= 6.75D-01 TightC=F SS= 1.41D+00 RLast= 2.66D-02 DXNew= 6.4348D-01 7.9841D-02 Trust test= 6.75D-01 RLast= 2.66D-02 DXMaxT set to 3.83D-01 ITU= 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00402 0.00865 0.01050 0.01105 0.01188 Eigenvalues --- 0.01351 0.01507 0.01569 0.01674 0.01717 Eigenvalues --- 0.01771 0.01801 0.01826 0.02006 0.02044 Eigenvalues --- 0.02049 0.02116 0.02122 0.02130 0.02159 Eigenvalues --- 0.02166 0.02172 0.02173 0.02181 0.02207 Eigenvalues --- 0.02209 0.02213 0.02231 0.02266 0.02293 Eigenvalues --- 0.02326 0.02444 0.02451 0.02480 0.02659 Eigenvalues --- 0.03839 0.05115 0.05480 0.06910 0.07119 Eigenvalues --- 0.07572 0.08451 0.09270 0.12185 0.12990 Eigenvalues --- 0.15713 0.15983 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16007 0.16018 0.16106 Eigenvalues --- 0.16184 0.17266 0.20448 0.21975 0.22074 Eigenvalues --- 0.22472 0.22959 0.23345 0.23517 0.23663 Eigenvalues --- 0.23746 0.23973 0.24279 0.24912 0.24988 Eigenvalues --- 0.24996 0.25021 0.25192 0.25500 0.26062 Eigenvalues --- 0.26224 0.26479 0.28068 0.29520 0.32880 Eigenvalues --- 0.34180 0.34404 0.34833 0.34863 0.34952 Eigenvalues --- 0.35045 0.35140 0.35173 0.35281 0.35415 Eigenvalues --- 0.35590 0.35660 0.35941 0.36217 0.36945 Eigenvalues --- 0.39397 0.41075 0.41410 0.41715 0.42285 Eigenvalues --- 0.43250 0.43811 0.44156 0.45163 0.45210 Eigenvalues --- 0.45916 0.46270 0.46682 0.46703 0.48125 Eigenvalues --- 0.48728 0.49236 0.50734 0.50844 0.51399 Eigenvalues --- 0.53092 0.53628 0.53779 0.54960 0.55910 Eigenvalues --- 0.58578 0.63232 1.22438 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-4.37372118D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.64272 0.56634 -0.03058 -0.15598 -0.02250 Iteration 1 RMS(Cart)= 0.00545036 RMS(Int)= 0.00000783 Iteration 2 RMS(Cart)= 0.00001637 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37588 0.00002 0.00005 0.00019 0.00024 3.37612 R2 3.19189 -0.00006 0.00016 -0.00009 0.00007 3.19196 R3 2.55293 -0.00001 -0.00004 -0.00013 -0.00016 2.55276 R4 2.59591 -0.00003 0.00051 -0.00063 -0.00012 2.59579 R5 1.82776 -0.00015 0.00034 -0.00052 -0.00018 1.82758 R6 2.67599 0.00014 -0.00012 0.00058 0.00046 2.67645 R7 2.57131 0.00007 -0.00015 0.00025 0.00010 2.57140 R8 2.49925 -0.00007 0.00021 -0.00045 -0.00024 2.49900 R9 2.57351 -0.00004 0.00024 -0.00031 -0.00007 2.57344 R10 2.50392 -0.00002 0.00006 -0.00011 -0.00006 2.50387 R11 2.55148 0.00002 -0.00005 0.00017 0.00013 2.55160 R12 2.72716 -0.00006 0.00001 -0.00022 -0.00021 2.72694 R13 2.54031 -0.00001 0.00011 -0.00020 -0.00009 2.54023 R14 2.53706 0.00008 -0.00029 0.00042 0.00013 2.53718 R15 2.20880 0.00006 -0.00005 0.00008 0.00003 2.20882 R16 2.04378 -0.00008 0.00029 -0.00049 -0.00020 2.04358 R17 2.04148 -0.00009 0.00024 -0.00042 -0.00018 2.04130 R18 2.93113 -0.00014 0.00014 -0.00048 -0.00034 2.93079 R19 2.05677 -0.00004 0.00024 -0.00037 -0.00013 2.05665 R20 2.06523 -0.00006 0.00027 -0.00043 -0.00016 2.06507 R21 2.94927 -0.00005 -0.00082 0.00068 -0.00014 2.94913 R22 2.79118 0.00001 0.00014 -0.00004 0.00010 2.79128 R23 2.63845 -0.00002 0.00012 -0.00020 -0.00008 2.63837 R24 2.63490 0.00003 -0.00042 0.00057 0.00015 2.63505 R25 2.62333 0.00001 0.00003 0.00000 0.00004 2.62336 R26 2.04709 -0.00006 0.00019 -0.00031 -0.00012 2.04697 R27 2.63825 0.00007 -0.00018 0.00044 0.00025 2.63850 R28 2.60848 0.00004 0.00006 -0.00021 -0.00015 2.60833 R29 2.05840 -0.00005 0.00018 -0.00031 -0.00014 2.05826 R30 2.58794 -0.00004 0.00004 -0.00028 -0.00025 2.58769 R31 2.60779 0.00005 -0.00018 0.00024 0.00006 2.60785 R32 2.05044 -0.00005 0.00021 -0.00031 -0.00010 2.05035 R33 2.65175 -0.00003 0.00012 -0.00028 -0.00016 2.65159 R34 2.04413 -0.00006 0.00020 -0.00035 -0.00015 2.04398 R35 2.76895 0.00003 -0.00007 0.00018 0.00010 2.76906 R36 2.65087 0.00003 -0.00009 0.00014 0.00005 2.65092 R37 2.65209 0.00002 -0.00005 0.00015 0.00010 2.65218 R38 2.61653 0.00000 0.00001 -0.00007 -0.00006 2.61647 R39 2.05059 -0.00008 0.00028 -0.00045 -0.00017 2.05043 R40 2.65204 0.00001 -0.00005 0.00011 0.00006 2.65210 R41 2.04929 -0.00007 0.00023 -0.00036 -0.00014 2.04916 R42 2.65330 0.00004 -0.00006 0.00012 0.00006 2.65336 R43 2.69227 -0.00006 0.00014 -0.00028 -0.00013 2.69214 R44 2.61506 -0.00002 0.00004 -0.00014 -0.00009 2.61497 R45 2.04978 -0.00006 0.00022 -0.00034 -0.00012 2.04965 R46 2.04936 -0.00006 0.00020 -0.00034 -0.00014 2.04922 A1 1.54881 0.00003 -0.00008 0.00007 -0.00001 1.54879 A2 1.89609 0.00005 -0.00038 0.00054 0.00016 1.89625 A3 1.78299 -0.00009 0.00077 -0.00114 -0.00037 1.78262 A4 1.77538 -0.00013 0.00098 -0.00154 -0.00056 1.77482 A5 1.91565 0.00008 -0.00057 0.00086 0.00029 1.91594 A6 2.10605 -0.00012 0.00019 -0.00061 -0.00042 2.10562 A7 2.25380 0.00004 0.00040 -0.00031 0.00009 2.25389 A8 1.95272 0.00002 -0.00000 0.00004 0.00003 1.95275 A9 2.02120 0.00013 -0.00107 0.00166 0.00059 2.02180 A10 2.14721 -0.00006 0.00049 -0.00073 -0.00024 2.14697 A11 2.11472 -0.00007 0.00058 -0.00092 -0.00034 2.11438 A12 1.92942 0.00001 -0.00011 0.00016 0.00005 1.92947 A13 2.21856 0.00001 0.00004 -0.00004 0.00000 2.21856 A14 2.13520 -0.00003 0.00007 -0.00012 -0.00005 2.13515 A15 1.94401 -0.00016 0.00016 -0.00068 -0.00052 1.94348 A16 1.88196 0.00000 -0.00047 0.00034 -0.00013 1.88183 A17 1.91086 0.00011 0.00039 0.00014 0.00052 1.91138 A18 1.92816 0.00002 -0.00058 0.00051 -0.00007 1.92809 A19 1.88651 0.00006 0.00028 -0.00003 0.00025 1.88675 A20 1.91234 -0.00003 0.00024 -0.00028 -0.00004 1.91230 A21 1.81911 0.00008 0.00065 -0.00072 -0.00007 1.81903 A22 1.94284 0.00003 0.00025 0.00009 0.00034 1.94318 A23 1.95911 -0.00004 -0.00003 0.00015 0.00012 1.95924 A24 1.89913 -0.00015 -0.00047 0.00018 -0.00028 1.89884 A25 1.93100 -0.00001 -0.00002 0.00007 0.00005 1.93105 A26 1.91044 0.00009 -0.00035 0.00019 -0.00016 1.91028 A27 2.08928 0.00009 0.00056 -0.00016 0.00040 2.08968 A28 2.12245 -0.00007 -0.00068 0.00024 -0.00044 2.12201 A29 2.06521 -0.00002 0.00009 -0.00012 -0.00003 2.06519 A30 2.07721 0.00003 -0.00032 0.00044 0.00012 2.07733 A31 2.12491 -0.00003 0.00027 -0.00033 -0.00006 2.12485 A32 2.07969 -0.00001 -0.00000 -0.00005 -0.00005 2.07964 A33 2.06661 -0.00001 0.00005 -0.00008 -0.00003 2.06659 A34 2.08671 0.00005 -0.00024 0.00039 0.00015 2.08685 A35 2.12926 -0.00004 0.00021 -0.00034 -0.00013 2.12913 A36 2.06319 0.00001 0.00009 -0.00025 -0.00016 2.06303 A37 2.07016 -0.00002 0.00002 0.00000 0.00002 2.07018 A38 2.14918 0.00002 -0.00011 0.00025 0.00014 2.14932 A39 2.09911 -0.00002 -0.00034 0.00067 0.00033 2.09944 A40 2.05462 -0.00005 -0.00063 0.00055 -0.00007 2.05455 A41 2.09639 0.00002 0.00035 -0.00012 0.00023 2.09661 A42 2.13053 0.00003 0.00029 -0.00047 -0.00018 2.13036 A43 2.23283 0.00011 -0.00026 0.00061 0.00036 2.23318 A44 2.04296 -0.00005 -0.00002 -0.00017 -0.00019 2.04278 A45 2.00715 -0.00006 0.00028 -0.00045 -0.00017 2.00698 A46 1.96757 -0.00004 0.00006 -0.00014 -0.00008 1.96749 A47 2.18596 0.00009 -0.00008 0.00029 0.00021 2.18616 A48 2.12817 -0.00004 0.00001 -0.00012 -0.00011 2.12806 A49 1.95266 0.00001 -0.00002 0.00003 0.00001 1.95267 A50 2.09800 -0.00000 0.00017 -0.00011 0.00006 2.09805 A51 2.23250 -0.00001 -0.00014 0.00007 -0.00007 2.23243 A52 2.00285 -0.00002 0.00007 -0.00004 0.00003 2.00288 A53 2.09884 0.00005 -0.00013 0.00020 0.00008 2.09892 A54 2.18149 -0.00003 0.00006 -0.00016 -0.00011 2.18138 A55 2.12003 -0.00003 0.00017 -0.00026 -0.00009 2.11994 A56 2.08559 0.00001 -0.00010 0.00017 0.00006 2.08565 A57 2.07756 0.00001 -0.00006 0.00009 0.00003 2.07759 A58 2.10711 -0.00000 0.00002 -0.00002 0.00000 2.10712 A59 2.10383 0.00001 -0.00008 0.00010 0.00002 2.10385 A60 2.07223 -0.00001 0.00006 -0.00008 -0.00002 2.07221 A61 2.09054 -0.00003 0.00012 -0.00018 -0.00007 2.09047 A62 2.10074 0.00000 0.00005 -0.00007 -0.00002 2.10072 A63 2.09191 0.00002 -0.00017 0.00025 0.00008 2.09199 A64 2.09341 0.00004 -0.00020 0.00029 0.00009 2.09350 A65 2.09413 -0.00005 0.00008 -0.00017 -0.00010 2.09403 A66 2.09565 0.00001 0.00012 -0.00012 0.00000 2.09565 A67 2.09036 -0.00002 0.00014 -0.00020 -0.00006 2.09030 A68 2.09106 0.00002 -0.00018 0.00026 0.00008 2.09113 A69 2.10177 -0.00000 0.00004 -0.00006 -0.00002 2.10175 A70 2.10739 -0.00000 -0.00002 0.00002 -0.00000 2.10739 A71 2.07629 0.00001 -0.00014 0.00014 0.00001 2.07630 A72 2.09950 -0.00001 0.00016 -0.00016 -0.00001 2.09950 A73 3.14045 0.00011 0.00132 0.00024 0.00156 3.14201 A74 3.14212 -0.00003 -0.00044 -0.00018 -0.00063 3.14149 D1 -0.01420 -0.00002 0.00128 -0.00234 -0.00107 -0.01527 D2 3.06966 -0.00001 0.00104 -0.00186 -0.00081 3.06884 D3 0.00522 0.00001 -0.00110 0.00198 0.00088 0.00609 D4 3.13872 0.00000 -0.00055 0.00072 0.00017 3.13889 D5 -2.98482 0.00006 0.00084 0.00045 0.00129 -2.98353 D6 -0.94049 -0.00006 0.00078 0.00030 0.00108 -0.93941 D7 1.20791 0.00005 0.00048 0.00073 0.00121 1.20912 D8 0.00330 -0.00001 0.00040 -0.00079 -0.00039 0.00291 D9 3.13409 0.00001 -0.00023 0.00052 0.00029 3.13438 D10 -0.01167 -0.00000 -0.00034 0.00039 0.00005 -0.01161 D11 3.13362 0.00001 -0.00051 0.00073 0.00022 3.13384 D12 -0.01308 -0.00002 0.00006 -0.00052 -0.00047 -0.01354 D13 -3.03342 -0.00002 -0.00011 -0.00003 -0.00014 -3.03355 D14 0.00606 0.00002 -0.00029 0.00083 0.00054 0.00659 D15 -3.12495 -0.00000 0.00032 -0.00045 -0.00013 -3.12508 D16 0.01646 0.00001 0.00018 0.00010 0.00028 0.01673 D17 -3.12862 0.00001 0.00034 -0.00022 0.00012 -3.12850 D18 3.02352 -0.00000 0.00034 -0.00047 -0.00013 3.02339 D19 -0.12156 -0.00001 0.00050 -0.00079 -0.00029 -0.12185 D20 1.72760 -0.00005 -0.00089 0.00002 -0.00088 1.72673 D21 -0.39068 0.00002 0.00004 -0.00042 -0.00038 -0.39106 D22 -2.47013 -0.00001 -0.00019 -0.00036 -0.00056 -2.47068 D23 -1.26670 -0.00005 -0.00102 0.00054 -0.00048 -1.26718 D24 2.89820 0.00002 -0.00009 0.00010 0.00001 2.89821 D25 0.81875 -0.00000 -0.00032 0.00016 -0.00016 0.81859 D26 0.01943 0.00002 -0.00108 0.00204 0.00095 0.02038 D27 -3.06660 0.00000 -0.00086 0.00155 0.00070 -3.06591 D28 -0.01574 -0.00001 0.00024 -0.00052 -0.00028 -0.01602 D29 3.13117 -0.00001 0.00065 -0.00104 -0.00039 3.13078 D30 1.18322 0.00009 0.00561 0.00041 0.00601 1.18923 D31 -0.89115 0.00009 0.00520 0.00059 0.00580 -0.88536 D32 -2.99062 0.00008 0.00594 0.00020 0.00614 -2.98448 D33 -3.00883 0.00000 0.00473 0.00073 0.00546 -3.00337 D34 1.19999 0.00000 0.00433 0.00092 0.00524 1.20523 D35 -0.89948 -0.00000 0.00507 0.00052 0.00559 -0.89389 D36 -0.91665 0.00001 0.00486 0.00067 0.00553 -0.91112 D37 -2.99101 0.00001 0.00445 0.00086 0.00531 -2.98571 D38 1.19270 0.00001 0.00519 0.00046 0.00565 1.19835 D39 -0.08520 0.00003 0.00010 0.00045 0.00055 -0.08464 D40 -3.10489 0.00006 0.00039 0.00082 0.00122 -3.10367 D41 1.90985 0.00006 0.00075 -0.00027 0.00048 1.91033 D42 -1.10985 0.00009 0.00104 0.00011 0.00115 -1.10870 D43 -2.26121 0.00001 0.00022 0.00005 0.00027 -2.26093 D44 1.00229 0.00004 0.00051 0.00042 0.00094 1.00322 D45 0.20873 0.00001 0.00011 -0.00009 0.00002 0.20875 D46 -2.95810 0.00000 0.00061 -0.00060 0.00001 -2.95809 D47 -1.81525 -0.00006 -0.00067 0.00067 0.00000 -1.81524 D48 1.30111 -0.00007 -0.00017 0.00016 -0.00000 1.30111 D49 2.37524 0.00007 0.00014 0.00028 0.00043 2.37567 D50 -0.79159 0.00007 0.00065 -0.00023 0.00042 -0.79117 D51 -3.04039 0.00000 0.00068 -0.00073 -0.00005 -3.04044 D52 0.04426 0.00002 -0.00046 0.00061 0.00016 0.04442 D53 -0.01671 -0.00003 0.00034 -0.00107 -0.00073 -0.01744 D54 3.06794 -0.00001 -0.00079 0.00028 -0.00052 3.06742 D55 -0.01157 0.00005 -0.00092 0.00136 0.00043 -0.01114 D56 3.06841 0.00000 -0.00058 0.00068 0.00010 3.06851 D57 -3.03289 0.00007 -0.00067 0.00173 0.00106 -3.03183 D58 0.04709 0.00003 -0.00033 0.00105 0.00072 0.04781 D59 -3.14023 0.00002 -0.00061 0.00107 0.00045 -3.13977 D60 -0.03621 0.00001 0.00006 0.00005 0.00011 -0.03609 D61 0.05681 -0.00000 0.00048 -0.00023 0.00025 0.05706 D62 -3.12235 -0.00001 0.00115 -0.00125 -0.00009 -3.12244 D63 -3.12035 0.00001 0.00021 -0.00003 0.00018 -3.12017 D64 0.05909 -0.00000 0.00012 -0.00007 0.00005 0.05913 D65 0.05923 0.00002 -0.00047 0.00100 0.00053 0.05977 D66 -3.04452 0.00000 -0.00057 0.00097 0.00040 -3.04412 D67 -0.02873 -0.00003 0.00049 -0.00104 -0.00055 -0.02929 D68 3.07318 -0.00001 0.00059 -0.00101 -0.00042 3.07277 D69 3.05450 -0.00004 0.00023 -0.00065 -0.00043 3.05407 D70 -0.02405 0.00001 -0.00009 0.00002 -0.00007 -0.02412 D71 0.03488 -0.00001 0.00037 -0.00073 -0.00036 0.03451 D72 3.11372 0.00000 0.00012 -0.00020 -0.00008 3.11363 D73 -3.08192 -0.00001 -0.00012 -0.00023 -0.00036 -3.08228 D74 -0.00308 0.00001 -0.00037 0.00030 -0.00008 -0.00316 D75 0.00469 -0.00001 0.00076 -0.00131 -0.00055 0.00414 D76 3.14069 -0.00001 0.00033 -0.00077 -0.00044 3.14025 D77 -3.12804 0.00001 0.00015 0.00007 0.00022 -3.12782 D78 0.00795 0.00001 -0.00028 0.00061 0.00033 0.00828 D79 -3.09876 0.00003 0.00021 0.00213 0.00235 -3.09641 D80 0.04020 0.00003 0.00032 0.00191 0.00223 0.04243 D81 0.04872 0.00003 0.00067 0.00156 0.00223 0.05095 D82 -3.09550 0.00003 0.00078 0.00133 0.00211 -3.09339 D83 3.14040 -0.00000 0.00012 -0.00015 -0.00003 3.14037 D84 0.00345 0.00000 0.00016 -0.00000 0.00016 0.00361 D85 0.00142 0.00000 0.00001 0.00008 0.00009 0.00151 D86 -3.13552 0.00001 0.00005 0.00023 0.00028 -3.13525 D87 -3.14051 0.00000 -0.00013 0.00017 0.00004 -3.14048 D88 0.00134 0.00000 -0.00012 0.00017 0.00005 0.00140 D89 -0.00149 -0.00000 -0.00002 -0.00006 -0.00008 -0.00157 D90 3.14037 -0.00000 -0.00001 -0.00005 -0.00006 3.14031 D91 -0.00053 -0.00000 0.00000 -0.00005 -0.00005 -0.00058 D92 -3.14041 0.00000 0.00002 0.00001 0.00003 -3.14038 D93 3.13650 -0.00001 -0.00004 -0.00020 -0.00024 3.13626 D94 -0.00338 -0.00000 -0.00002 -0.00014 -0.00016 -0.00354 D95 -0.00032 0.00000 -0.00000 0.00001 0.00001 -0.00031 D96 -3.14072 0.00000 -0.00002 0.00009 0.00007 -3.14065 D97 3.13957 -0.00000 -0.00002 -0.00005 -0.00007 3.13950 D98 -0.00084 0.00000 -0.00003 0.00003 -0.00000 -0.00084 D99 0.00026 -0.00000 -0.00001 0.00001 -0.00000 0.00026 D100 -3.14118 -0.00000 -0.00001 0.00000 -0.00001 -3.14119 D101 3.14066 -0.00000 0.00000 -0.00007 -0.00007 3.14060 D102 -0.00078 -0.00000 0.00000 -0.00007 -0.00007 -0.00085 D103 0.00066 0.00000 0.00002 0.00001 0.00004 0.00069 D104 -3.14120 -0.00000 0.00001 0.00001 0.00002 -3.14119 D105 -3.14109 0.00000 0.00002 0.00002 0.00004 -3.14105 D106 0.00024 0.00000 0.00001 0.00001 0.00002 0.00026 Item Value Threshold Converged? Maximum Force 0.000159 0.000002 NO RMS Force 0.000047 0.000001 NO Maximum Displacement 0.032854 0.000006 NO RMS Displacement 0.005450 0.000004 NO Predicted change in Energy=-2.171764D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179117 5.356160 7.776683 2 9 0 0.042287 7.363262 1.068548 3 9 0 2.823541 10.166782 4.826658 4 8 0 2.570657 5.934084 5.052474 5 1 0 1.621309 5.749579 5.049188 6 7 0 4.945813 6.174627 1.650110 7 7 0 4.797108 8.219515 2.637626 8 7 0 4.640589 7.225287 3.554973 9 7 0 1.771792 7.737030 8.786693 10 7 0 0.082452 9.100156 16.078755 11 6 0 4.980411 7.528854 1.521837 12 6 0 4.720385 6.023623 2.944390 13 6 0 4.278983 7.532251 4.917827 14 6 0 2.759582 7.333824 5.157319 15 6 0 1.971675 8.097804 4.047794 16 6 0 1.292188 7.379661 3.061970 17 6 0 0.698332 8.070300 2.014345 18 6 0 0.723554 9.464263 1.938836 19 6 0 1.423706 10.157331 2.905578 20 6 0 2.042781 9.485000 3.925297 21 6 0 2.369370 7.853193 6.483877 22 6 0 2.086561 7.134060 7.627253 23 6 0 1.810201 5.512221 9.417612 24 6 0 1.627052 6.853405 9.787135 25 6 0 1.296184 7.315014 11.137917 26 6 0 1.191771 6.419526 12.212655 27 6 0 0.879676 6.872553 13.483254 28 6 0 0.665528 8.242229 13.701759 29 6 0 0.768672 9.147081 12.633072 30 6 0 1.081214 8.682789 11.367530 31 6 0 0.345303 8.713249 15.007566 32 1 0 5.154989 8.026995 0.577996 33 1 0 4.611868 5.093552 3.482953 34 1 0 1.260577 6.296918 3.065365 35 1 0 0.162545 9.953796 1.143881 36 1 0 2.314559 8.931092 6.595007 37 1 0 1.732820 4.633812 10.043973 38 1 0 1.358830 5.357793 12.063919 39 1 0 0.801579 6.175222 14.309982 40 1 0 0.603096 10.205202 12.804503 41 1 0 1.163416 9.374108 10.536116 42 1 0 4.563570 8.564319 5.113548 43 1 0 4.819357 6.868473 5.597224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.320763 0.000000 3 F 5.679790 5.451468 0.000000 4 O 2.812226 4.930200 4.246255 0.000000 5 H 2.811611 4.576328 4.583292 0.967116 0.000000 6 N 6.771956 5.078941 5.525559 4.156358 4.773544 7 N 6.439145 5.079715 3.532517 4.001471 4.690619 8 N 5.232142 5.229315 3.683916 2.862575 3.677831 9 N 2.618124 7.918375 4.763586 4.222936 4.235747 10 N 9.345475 15.110418 11.630174 11.738570 11.629523 11 C 7.189641 4.961650 4.746851 4.562412 5.185710 12 C 5.500419 5.215172 4.930185 3.012203 3.756267 13 C 4.161474 5.726700 3.011208 2.343213 3.202874 14 C 3.333041 4.909440 2.852908 1.416318 1.953762 15 C 4.632954 3.624638 2.369172 2.459644 2.576763 16 C 5.206699 2.352925 3.636924 2.772414 2.591239 17 C 6.539405 1.350863 4.101324 4.159236 3.930381 18 C 7.285302 2.373970 3.639093 5.056549 4.927385 19 C 6.881101 3.617986 2.377010 4.874471 4.905342 20 C 5.647927 4.082250 1.373633 3.762736 3.923536 21 C 2.818282 5.914486 2.881899 2.402584 2.653888 22 C 1.786568 6.873733 4.193313 2.881628 2.963050 23 C 1.689113 8.732625 6.615788 4.450920 4.378944 24 C 2.566795 8.876102 6.084109 4.914525 4.864834 25 C 3.989307 10.147255 7.092065 6.368977 6.295150 26 C 4.667274 11.242912 8.441419 7.307884 7.207537 27 C 6.045903 12.452588 9.463995 8.649751 8.540759 28 C 6.762165 12.679078 9.334256 9.152441 9.055043 29 C 6.320202 11.723816 8.136484 8.428284 8.353760 30 C 5.016575 10.435016 6.929714 7.046541 6.986907 31 C 8.180378 14.007516 10.578530 10.572597 10.468086 32 H 8.234699 5.178891 5.297685 5.574945 6.137188 33 H 4.941999 5.644644 5.544485 2.708585 3.439027 34 H 4.891345 2.570719 4.529996 2.407605 2.089321 35 H 8.318586 2.594418 4.548529 6.101982 5.920713 36 H 3.767603 6.177626 2.216541 3.380392 3.604466 37 H 2.421068 9.532369 7.682695 5.225681 5.119107 38 H 4.365004 11.254038 8.811907 7.138697 7.030565 39 H 6.726996 13.316289 10.485911 9.428109 9.306742 40 H 7.160727 12.088167 8.281175 9.066846 9.001902 41 H 4.978958 9.743474 5.998521 6.624532 6.591909 42 H 4.803144 6.184381 2.382833 3.300541 4.072322 43 H 3.742726 6.601070 3.931399 2.495293 3.432168 6 7 8 9 10 6 N 0.000000 7 N 2.275712 0.000000 8 N 2.196714 1.361805 0.000000 9 N 7.965320 6.869960 5.988553 0.000000 10 N 15.504734 14.271210 13.458709 7.608295 0.000000 11 C 1.360728 1.324990 2.083573 7.944602 15.439004 12 C 1.322415 2.218543 1.350251 6.764796 14.264887 13 C 3.600802 2.437232 1.443037 4.614766 12.026450 14 C 4.292302 3.359288 2.473354 3.782943 11.382650 15 C 4.277031 3.160136 2.850835 4.756814 12.219570 16 C 4.098101 3.629034 3.388019 5.755883 13.185608 17 C 4.665548 4.148579 4.316129 6.864989 14.115506 18 C 5.360274 4.316428 4.792502 7.139697 14.159127 19 C 5.462908 3.899586 4.400787 6.369186 13.283417 20 C 4.956071 3.293307 3.462954 5.173201 12.316555 21 C 5.728957 4.563086 3.759146 2.381922 9.942162 22 C 6.694929 5.781147 4.807790 1.344229 8.905609 23 C 8.402674 7.887919 6.731733 2.312857 7.760748 24 C 8.813971 7.939206 6.932499 1.342619 6.856979 25 C 10.229309 9.237399 8.288192 2.435684 5.391823 26 C 11.212500 10.388435 9.354093 3.716108 4.833538 27 C 12.531714 11.609833 10.622600 4.858073 3.512037 28 C 12.955233 11.810398 10.944978 5.063291 2.593477 29 C 12.120620 10.816544 10.054696 4.217716 3.513663 30 C 10.754266 9.499143 8.708014 2.834092 4.833980 31 C 14.353777 13.155902 12.321744 6.456557 1.168860 32 H 2.150454 2.099338 3.125658 8.883288 16.344902 33 H 2.153962 3.243537 2.133144 6.571428 13.972212 34 H 3.949540 4.048011 3.539219 5.921896 13.363923 35 H 6.117029 5.168964 5.771569 8.118885 14.959464 36 H 6.242884 4.725490 4.190702 2.554186 9.744350 37 H 9.118901 8.780723 7.568221 3.348467 7.687036 38 H 11.044504 10.433897 9.309115 4.070813 5.635009 39 H 13.320925 12.505490 11.467818 5.821279 3.492984 40 H 12.630329 11.175781 10.523072 4.858037 3.494699 41 H 10.173707 8.770573 8.089778 2.471968 5.653704 42 H 4.225180 2.510701 2.056233 4.687262 11.857626 43 H 4.009629 3.253464 2.080880 4.496082 11.716704 11 12 13 14 15 11 C 0.000000 12 C 2.087341 0.000000 13 C 3.467673 2.522944 0.000000 14 C 4.264604 3.233949 1.550906 0.000000 15 C 3.969465 3.615955 2.529916 1.560612 0.000000 16 C 3.999657 3.688522 3.519720 2.558482 1.396167 17 C 4.344183 4.607687 4.641202 3.830069 2.399390 18 C 4.694734 5.368780 5.024751 4.363807 2.805836 19 C 4.633981 5.287451 4.369530 3.850596 2.417969 20 C 4.269988 4.484738 3.130326 2.580550 1.394408 21 C 5.616456 4.626291 2.490409 1.477081 2.480423 22 C 6.768038 5.486283 3.508028 2.567769 3.708710 23 C 8.744158 7.115708 5.515748 4.729658 5.962069 24 C 8.945188 7.555157 5.586030 4.790472 5.882800 25 C 10.299915 8.973669 6.901725 6.157065 7.165117 26 C 11.396402 9.925149 7.998972 7.285035 8.371967 27 C 12.661842 11.248972 9.238887 8.547983 9.577140 28 C 12.941314 11.708333 9.524631 8.844078 9.742994 29 C 11.992370 10.919825 8.628729 7.945975 8.732423 30 C 10.652369 9.553220 7.290276 6.572925 7.396869 31 C 14.309154 13.110898 10.893641 10.235181 11.096867 32 H 1.081415 3.130847 4.454918 5.214275 4.709352 33 H 3.148411 1.080211 2.849022 3.354591 4.039207 34 H 4.211569 3.472693 3.750791 2.774610 2.171179 35 H 5.406943 6.281879 6.087003 5.451287 3.892347 36 H 5.900008 5.250560 2.937456 2.194597 2.701894 37 H 9.568433 7.826953 6.415705 5.676592 6.928958 38 H 11.356269 9.742134 8.020112 7.319012 8.493616 39 H 13.521524 12.023174 10.106753 9.431192 10.506092 40 H 12.394445 11.474297 9.102553 8.448353 9.110109 41 H 9.961508 9.028404 6.683140 5.970089 6.661874 42 H 3.761161 3.344395 1.088330 2.184127 2.841019 43 H 4.131685 2.785874 1.092789 2.157021 3.467172 16 17 18 19 20 16 C 0.000000 17 C 1.388224 0.000000 18 C 2.435229 1.396234 0.000000 19 C 2.785176 2.382469 1.380270 0.000000 20 C 2.396075 2.731419 2.384704 1.369346 0.000000 21 C 3.618564 4.776633 5.095258 4.359766 3.052178 22 C 4.640383 5.857342 6.296484 5.645685 4.385580 23 C 6.644536 7.911282 8.528278 8.008309 6.782521 24 C 6.754030 7.922096 8.320377 7.636302 6.438887 25 C 8.076207 9.174282 9.464156 8.710134 7.568892 26 C 9.201466 10.342826 10.725716 10.032281 8.877029 27 C 10.441766 11.532708 11.832789 11.089318 9.976584 28 C 10.693074 11.688724 11.826372 10.990904 9.950905 29 C 9.746992 10.673414 10.699034 9.801725 8.806980 30 C 8.409815 9.381034 9.467781 8.596290 7.546853 31 C 12.057044 13.013907 13.095754 12.235458 11.238048 32 H 4.637931 4.682603 4.853374 4.886557 4.797504 33 H 4.052628 5.131627 6.050322 6.011621 5.106926 34 H 1.083209 2.136737 3.404340 3.867160 3.393404 35 H 3.403135 2.142973 1.089187 2.176127 3.389886 36 H 3.991808 4.933114 4.949292 3.988630 2.740079 37 H 7.515465 8.795143 9.489210 9.031140 7.814621 38 H 9.226455 10.430143 10.944586 10.339970 9.150890 39 H 11.322948 12.441249 12.801138 12.095647 10.969818 40 H 10.167373 10.999744 10.891566 9.932996 9.023951 41 H 7.736748 8.633470 8.608997 7.675044 6.669971 42 H 4.039100 4.978873 5.063045 4.155907 2.934957 43 H 4.373757 5.591445 6.074333 5.439852 4.165445 21 22 23 24 25 21 C 0.000000 22 C 1.380015 0.000000 23 C 3.794683 2.431486 0.000000 24 C 3.530173 2.225984 1.403163 0.000000 25 C 4.806397 3.603082 2.544352 1.465322 0.000000 26 C 6.021713 4.726216 3.002986 2.502173 1.402805 27 C 7.223027 5.984789 4.387006 3.770972 2.422778 28 C 7.426455 6.336166 5.207411 4.263524 2.798346 29 C 6.484518 5.554035 4.963484 3.754614 2.422855 30 C 5.118363 4.171205 3.792901 2.478353 1.403475 31 C 8.802829 7.745633 6.606064 5.688128 4.222963 32 H 6.532176 7.739807 9.780108 9.931359 11.265400 33 H 4.652952 5.264605 6.576078 7.193672 8.632910 34 H 3.916330 4.711038 6.424086 6.754715 8.136577 35 H 6.148021 7.327131 9.533991 9.298550 10.398512 36 H 1.084997 2.084907 4.462079 3.870288 4.928166 37 H 4.841889 3.495269 1.081627 2.236905 2.928517 38 H 6.195569 4.834120 2.688963 2.737251 2.166130 39 H 8.156070 6.872367 5.039065 4.647310 3.406723 40 H 6.971512 6.199717 5.912038 4.624666 3.407501 41 H 4.493122 3.785696 4.072290 2.670182 2.149339 42 H 2.682912 3.807877 5.951581 5.778649 6.966319 43 H 2.785366 3.414634 5.048743 5.267484 6.581142 26 27 28 29 30 26 C 0.000000 27 C 1.384579 0.000000 28 C 2.411765 1.403431 0.000000 29 C 2.792010 2.430763 1.404096 0.000000 30 C 2.418433 2.791748 2.411537 1.383780 0.000000 31 C 3.713381 2.448927 1.424618 2.450647 3.713806 32 H 12.395820 13.643926 13.872085 12.877082 11.551613 33 H 9.469053 10.821281 11.397884 10.720351 9.354929 34 H 9.148370 10.440730 10.829182 9.995320 8.640052 35 H 11.664824 12.738463 12.683956 11.533416 10.343230 36 H 6.255124 7.331058 7.328012 6.236557 4.935562 37 H 2.860890 4.191475 5.247779 5.291749 4.309362 38 H 1.085039 2.130399 3.388682 3.876974 3.408464 39 H 2.147258 1.084366 2.158927 3.412486 3.876096 40 H 3.876617 3.412294 2.159219 1.084631 2.147377 41 H 3.397225 3.876068 3.398578 2.145830 1.084402 42 H 8.146563 9.299738 9.436940 8.442991 7.159129 43 H 7.558099 8.815360 9.210048 8.432275 7.110688 31 32 33 34 35 31 C 0.000000 32 H 15.225522 0.000000 33 H 12.811030 4.163994 0.000000 34 H 12.218533 4.934230 3.585195 0.000000 35 H 13.920277 5.381198 6.992117 4.274404 0.000000 36 H 8.642718 6.714898 5.448781 4.528589 5.949106 37 H 6.572995 10.622130 7.179642 7.189569 10.487117 38 H 4.577268 12.387974 9.180689 9.047960 11.908046 39 H 2.671403 14.524073 11.528785 11.254639 13.712484 40 H 2.673175 13.226934 11.361800 10.514645 11.671649 41 H 4.593463 10.812564 8.942152 8.080264 9.463184 42 H 10.756744 4.605402 3.835022 4.499548 6.087522 43 H 10.581819 5.162119 2.768309 4.404759 7.144045 36 37 38 39 40 36 H 0.000000 37 H 5.540794 0.000000 38 H 6.602339 2.178118 0.000000 39 H 8.330953 4.630549 2.454286 0.000000 40 H 6.565844 6.319587 4.961550 4.306577 0.000000 41 H 4.129617 4.799669 4.301529 4.960430 2.479971 42 H 2.717958 6.911665 8.298182 10.219333 8.805035 43 H 3.394698 5.856107 7.488360 9.619527 8.991968 41 42 43 41 H 0.000000 42 H 6.451438 0.000000 43 H 6.636020 1.781927 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): 0.3451943 0.0570189 0.0542986 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 2809.5436977584 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-20331.chk" B after Tr= -0.001190 -0.000174 0.000619 Rot= 1.000000 0.000019 0.000015 0.000057 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= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2122. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1726 552. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2309 384. Error on total polarization charges = 0.00977 SCF Done: E(RM06L) = -1754.61756731 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0065 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 0.000030049 0.000049714 0.000066816 2 9 -0.000008529 -0.000030001 -0.000028054 3 9 0.000016764 -0.000010781 -0.000030948 4 8 -0.000088916 -0.000007508 0.000024539 5 1 0.000054991 0.000006301 -0.000012843 6 7 0.000035034 0.000047623 -0.000061070 7 7 0.000069560 -0.000124474 -0.000034458 8 7 0.000011268 -0.000039471 0.000045479 9 7 0.000041260 0.000017108 -0.000001588 10 7 -0.000000739 0.000002589 0.000035745 11 6 -0.000024040 0.000078584 -0.000143839 12 6 -0.000019442 0.000015935 0.000123395 13 6 -0.000026984 -0.000001948 0.000049834 14 6 -0.000015792 0.000027571 0.000036135 15 6 0.000011794 -0.000034370 0.000065852 16 6 0.000025919 0.000028093 -0.000007040 17 6 -0.000006992 0.000038777 -0.000017332 18 6 -0.000003420 -0.000068635 -0.000010723 19 6 0.000026736 0.000117567 0.000031908 20 6 -0.000018322 -0.000035855 -0.000012216 21 6 -0.000021122 -0.000065819 -0.000033369 22 6 -0.000017316 -0.000034444 -0.000020772 23 6 -0.000037977 -0.000029601 -0.000088656 24 6 0.000009933 0.000019458 0.000058669 25 6 -0.000012352 0.000027040 0.000005458 26 6 0.000024959 -0.000040287 -0.000043545 27 6 -0.000015539 0.000015336 0.000064971 28 6 0.000010791 -0.000033431 -0.000002829 29 6 -0.000011863 0.000055926 0.000031837 30 6 -0.000003522 -0.000051391 -0.000048884 31 6 -0.000011193 0.000014314 -0.000048336 32 1 0.000005438 -0.000005162 -0.000012834 33 1 0.000002326 0.000023633 0.000021317 34 1 -0.000018479 0.000006813 0.000019173 35 1 -0.000005827 -0.000016452 0.000001702 36 1 0.000007040 -0.000011284 0.000003031 37 1 -0.000014524 0.000006239 -0.000011163 38 1 -0.000000311 0.000020115 0.000003738 39 1 -0.000002280 0.000013238 -0.000016347 40 1 0.000000678 -0.000018471 -0.000007021 41 1 -0.000003163 0.000005004 0.000006754 42 1 0.000021366 -0.000005559 -0.000012402 43 1 -0.000017264 0.000027965 0.000009918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143839 RMS 0.000038323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146409 RMS 0.000028399 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= -1.49D-06 DEPred=-2.17D-06 R= 6.84D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 6.4348D-01 5.4886D-02 Trust test= 6.84D-01 RLast= 1.83D-02 DXMaxT set to 3.83D-01 ITU= 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00537 0.00726 0.01011 0.01098 0.01187 Eigenvalues --- 0.01353 0.01501 0.01570 0.01674 0.01740 Eigenvalues --- 0.01777 0.01801 0.01826 0.02005 0.02044 Eigenvalues --- 0.02049 0.02106 0.02122 0.02130 0.02165 Eigenvalues --- 0.02171 0.02173 0.02177 0.02205 0.02207 Eigenvalues --- 0.02210 0.02213 0.02241 0.02267 0.02292 Eigenvalues --- 0.02326 0.02437 0.02452 0.02480 0.02665 Eigenvalues --- 0.03758 0.05144 0.05486 0.06938 0.07131 Eigenvalues --- 0.07616 0.08565 0.09301 0.12296 0.13470 Eigenvalues --- 0.15823 0.15981 0.15989 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16009 0.16033 0.16091 Eigenvalues --- 0.16263 0.17239 0.20513 0.22046 0.22170 Eigenvalues --- 0.22660 0.22963 0.23503 0.23526 0.23620 Eigenvalues --- 0.23667 0.24019 0.24825 0.24913 0.24973 Eigenvalues --- 0.24994 0.25036 0.25385 0.25525 0.26097 Eigenvalues --- 0.26306 0.26495 0.28187 0.32848 0.33531 Eigenvalues --- 0.34171 0.34429 0.34827 0.34831 0.35031 Eigenvalues --- 0.35134 0.35163 0.35185 0.35270 0.35412 Eigenvalues --- 0.35586 0.35712 0.35953 0.36280 0.37241 Eigenvalues --- 0.40124 0.40650 0.41431 0.41690 0.42290 Eigenvalues --- 0.43376 0.43853 0.44172 0.45142 0.45257 Eigenvalues --- 0.45839 0.46247 0.46674 0.46699 0.48429 Eigenvalues --- 0.48706 0.49271 0.50743 0.51110 0.51585 Eigenvalues --- 0.53123 0.53170 0.53792 0.54956 0.55989 Eigenvalues --- 0.58864 0.66570 1.22412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.16231684D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98704 0.16153 -0.11194 -0.02734 0.00646 RFO-DIIS coefs: -0.01575 Iteration 1 RMS(Cart)= 0.00224809 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37612 -0.00004 0.00013 -0.00021 -0.00008 3.37605 R2 3.19196 -0.00007 0.00015 -0.00032 -0.00017 3.19179 R3 2.55276 0.00004 -0.00011 0.00014 0.00004 2.55280 R4 2.59579 -0.00002 -0.00005 0.00017 0.00013 2.59592 R5 1.82758 -0.00006 0.00004 -0.00015 -0.00010 1.82748 R6 2.67645 0.00000 0.00014 -0.00006 0.00008 2.67653 R7 2.57140 -0.00001 -0.00000 0.00002 0.00001 2.57142 R8 2.49900 0.00015 -0.00009 0.00016 0.00007 2.49907 R9 2.57344 0.00006 0.00000 0.00002 0.00002 2.57346 R10 2.50387 0.00002 -0.00002 0.00003 0.00002 2.50388 R11 2.55160 -0.00007 0.00006 -0.00011 -0.00005 2.55155 R12 2.72694 0.00008 -0.00007 0.00014 0.00007 2.72701 R13 2.54023 0.00002 -0.00004 0.00009 0.00005 2.54027 R14 2.53718 0.00003 0.00001 -0.00000 0.00001 2.53719 R15 2.20882 0.00003 -0.00001 0.00003 0.00002 2.20885 R16 2.04358 0.00001 0.00000 -0.00003 -0.00003 2.04355 R17 2.04130 -0.00001 0.00002 -0.00008 -0.00006 2.04124 R18 2.93079 0.00005 -0.00001 0.00006 0.00005 2.93084 R19 2.05665 -0.00000 0.00001 -0.00006 -0.00004 2.05660 R20 2.06507 -0.00002 0.00002 -0.00009 -0.00007 2.06500 R21 2.94913 -0.00001 -0.00004 -0.00018 -0.00022 2.94891 R22 2.79128 -0.00006 0.00007 -0.00011 -0.00005 2.79123 R23 2.63837 -0.00001 -0.00001 -0.00001 -0.00002 2.63835 R24 2.63505 0.00001 0.00005 -0.00006 -0.00000 2.63505 R25 2.62336 0.00001 0.00001 0.00000 0.00001 2.62338 R26 2.04697 -0.00001 0.00002 -0.00006 -0.00004 2.04693 R27 2.63850 -0.00002 0.00006 -0.00007 -0.00001 2.63849 R28 2.60833 0.00007 -0.00013 0.00027 0.00014 2.60847 R29 2.05826 -0.00000 -0.00000 -0.00003 -0.00003 2.05823 R30 2.58769 0.00003 -0.00011 0.00011 -0.00000 2.58769 R31 2.60785 -0.00002 0.00000 -0.00005 -0.00004 2.60781 R32 2.05035 -0.00001 -0.00001 -0.00001 -0.00002 2.05033 R33 2.65159 0.00002 -0.00008 0.00012 0.00004 2.65163 R34 2.04398 -0.00001 0.00001 -0.00006 -0.00005 2.04393 R35 2.76906 -0.00002 0.00002 -0.00002 -0.00000 2.76906 R36 2.65092 0.00000 -0.00001 0.00002 0.00001 2.65093 R37 2.65218 -0.00003 0.00003 -0.00005 -0.00003 2.65216 R38 2.61647 0.00004 -0.00003 0.00008 0.00005 2.61652 R39 2.05043 -0.00002 0.00003 -0.00009 -0.00007 2.05036 R40 2.65210 -0.00001 0.00002 -0.00002 -0.00001 2.65209 R41 2.04916 -0.00002 0.00002 -0.00008 -0.00006 2.04909 R42 2.65336 0.00001 -0.00000 0.00003 0.00003 2.65339 R43 2.69214 -0.00000 -0.00001 -0.00002 -0.00003 2.69210 R44 2.61497 0.00003 -0.00003 0.00004 0.00002 2.61498 R45 2.04965 -0.00002 0.00002 -0.00009 -0.00006 2.04959 R46 2.04922 -0.00000 0.00001 -0.00004 -0.00003 2.04919 A1 1.54879 0.00002 -0.00004 0.00009 0.00004 1.54883 A2 1.89625 0.00001 -0.00009 0.00017 0.00008 1.89633 A3 1.78262 0.00004 -0.00002 0.00003 0.00001 1.78262 A4 1.77482 0.00012 -0.00006 0.00017 0.00011 1.77493 A5 1.91594 -0.00007 0.00001 -0.00009 -0.00008 1.91586 A6 2.10562 0.00009 -0.00007 0.00020 0.00013 2.10576 A7 2.25389 -0.00002 0.00005 -0.00008 -0.00003 2.25386 A8 1.95275 -0.00002 0.00001 -0.00001 -0.00000 1.95275 A9 2.02180 -0.00011 0.00006 -0.00015 -0.00009 2.02171 A10 2.14697 0.00005 -0.00002 0.00005 0.00003 2.14700 A11 2.11438 0.00006 -0.00004 0.00010 0.00006 2.11443 A12 1.92947 0.00001 0.00000 0.00005 0.00005 1.92952 A13 2.21856 0.00002 -0.00004 0.00012 0.00009 2.21865 A14 2.13515 -0.00004 0.00003 -0.00017 -0.00014 2.13501 A15 1.94348 0.00008 0.00003 0.00005 0.00007 1.94356 A16 1.88183 -0.00003 0.00013 -0.00019 -0.00006 1.88177 A17 1.91138 -0.00002 -0.00011 0.00019 0.00008 1.91146 A18 1.92809 0.00000 0.00005 0.00003 0.00008 1.92817 A19 1.88675 -0.00004 -0.00012 0.00004 -0.00008 1.88667 A20 1.91230 0.00000 0.00003 -0.00012 -0.00009 1.91221 A21 1.81903 0.00003 -0.00015 0.00029 0.00014 1.81917 A22 1.94318 -0.00001 -0.00005 0.00018 0.00013 1.94330 A23 1.95924 -0.00004 -0.00009 -0.00013 -0.00022 1.95902 A24 1.89884 0.00001 0.00016 -0.00003 0.00013 1.89897 A25 1.93105 -0.00001 0.00017 -0.00022 -0.00004 1.93100 A26 1.91028 0.00003 -0.00003 -0.00007 -0.00010 1.91017 A27 2.08968 -0.00002 0.00001 0.00023 0.00024 2.08992 A28 2.12201 0.00004 -0.00005 -0.00008 -0.00013 2.12188 A29 2.06519 -0.00002 0.00004 -0.00016 -0.00012 2.06507 A30 2.07733 0.00003 0.00003 -0.00000 0.00003 2.07736 A31 2.12485 -0.00002 -0.00001 0.00002 0.00001 2.12486 A32 2.07964 -0.00001 -0.00003 0.00001 -0.00002 2.07962 A33 2.06659 -0.00001 0.00002 -0.00006 -0.00003 2.06655 A34 2.08685 0.00002 -0.00000 0.00006 0.00006 2.08691 A35 2.12913 -0.00001 -0.00002 -0.00001 -0.00003 2.12910 A36 2.06303 0.00003 -0.00013 0.00028 0.00014 2.06317 A37 2.07018 -0.00003 0.00008 -0.00024 -0.00016 2.07002 A38 2.14932 0.00000 0.00005 -0.00003 0.00002 2.14934 A39 2.09944 -0.00006 0.00028 -0.00059 -0.00031 2.09913 A40 2.05455 -0.00002 0.00009 -0.00035 -0.00026 2.05430 A41 2.09661 -0.00002 0.00010 -0.00013 -0.00003 2.09659 A42 2.13036 0.00004 -0.00019 0.00047 0.00027 2.13063 A43 2.23318 -0.00006 -0.00002 -0.00007 -0.00008 2.23310 A44 2.04278 0.00003 0.00003 -0.00006 -0.00003 2.04275 A45 2.00698 0.00003 -0.00001 0.00012 0.00010 2.00708 A46 1.96749 0.00001 -0.00000 -0.00001 -0.00001 1.96748 A47 2.18616 -0.00005 -0.00001 -0.00006 -0.00006 2.18610 A48 2.12806 0.00004 0.00001 0.00006 0.00007 2.12813 A49 1.95267 0.00001 -0.00001 0.00005 0.00003 1.95270 A50 2.09805 -0.00001 0.00005 -0.00003 0.00002 2.09807 A51 2.23243 -0.00000 -0.00004 -0.00001 -0.00005 2.23238 A52 2.00288 -0.00002 0.00005 -0.00009 -0.00004 2.00283 A53 2.09892 0.00002 -0.00004 0.00016 0.00011 2.09903 A54 2.18138 -0.00001 -0.00000 -0.00007 -0.00007 2.18131 A55 2.11994 -0.00001 0.00002 -0.00005 -0.00003 2.11991 A56 2.08565 -0.00000 0.00000 -0.00001 -0.00001 2.08564 A57 2.07759 0.00001 -0.00002 0.00006 0.00004 2.07763 A58 2.10712 -0.00001 0.00001 -0.00003 -0.00002 2.10710 A59 2.10385 0.00000 -0.00003 0.00004 0.00001 2.10386 A60 2.07221 0.00000 0.00001 -0.00001 0.00001 2.07222 A61 2.09047 -0.00001 0.00002 -0.00005 -0.00003 2.09044 A62 2.10072 0.00000 0.00001 -0.00001 0.00000 2.10072 A63 2.09199 0.00001 -0.00002 0.00005 0.00003 2.09202 A64 2.09350 0.00001 -0.00003 0.00008 0.00005 2.09355 A65 2.09403 -0.00000 0.00001 -0.00004 -0.00003 2.09400 A66 2.09565 -0.00001 0.00003 -0.00004 -0.00002 2.09563 A67 2.09030 -0.00001 0.00003 -0.00006 -0.00004 2.09027 A68 2.09113 0.00001 -0.00003 0.00006 0.00003 2.09117 A69 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A70 2.10739 0.00000 -0.00000 -0.00000 -0.00000 2.10738 A71 2.07630 0.00001 -0.00004 0.00007 0.00003 2.07633 A72 2.09950 -0.00001 0.00005 -0.00007 -0.00003 2.09947 A73 3.14201 -0.00003 0.00008 -0.00037 -0.00028 3.14173 A74 3.14149 0.00002 0.00013 0.00027 0.00040 3.14189 D1 -0.01527 0.00003 -0.00026 0.00141 0.00116 -0.01411 D2 3.06884 0.00002 -0.00024 0.00130 0.00106 3.06990 D3 0.00609 -0.00003 0.00024 -0.00145 -0.00121 0.00488 D4 3.13889 -0.00001 0.00006 -0.00070 -0.00064 3.13825 D5 -2.98353 -0.00000 0.00038 0.00036 0.00074 -2.98278 D6 -0.93941 0.00002 0.00046 0.00058 0.00103 -0.93838 D7 1.20912 0.00001 0.00031 0.00051 0.00083 1.20995 D8 0.00291 0.00002 -0.00007 0.00061 0.00054 0.00345 D9 3.13438 -0.00000 -0.00002 0.00001 -0.00002 3.13437 D10 -0.01161 -0.00000 0.00007 -0.00023 -0.00016 -0.01178 D11 3.13384 -0.00000 -0.00001 -0.00013 -0.00014 3.13370 D12 -0.01354 0.00002 0.00000 0.00052 0.00052 -0.01302 D13 -3.03355 0.00002 0.00008 0.00024 0.00032 -3.03324 D14 0.00659 -0.00003 0.00005 -0.00071 -0.00067 0.00593 D15 -3.12508 -0.00000 -0.00000 -0.00012 -0.00012 -3.12520 D16 0.01673 -0.00001 -0.00005 -0.00018 -0.00023 0.01650 D17 -3.12850 -0.00001 0.00002 -0.00028 -0.00026 -3.12876 D18 3.02339 0.00000 -0.00015 0.00015 0.00000 3.02339 D19 -0.12185 0.00000 -0.00008 0.00006 -0.00002 -0.12187 D20 1.72673 0.00002 0.00016 0.00001 0.00017 1.72690 D21 -0.39106 -0.00002 -0.00000 0.00007 0.00007 -0.39099 D22 -2.47068 0.00001 -0.00005 0.00022 0.00017 -2.47051 D23 -1.26718 0.00001 0.00027 -0.00033 -0.00007 -1.26725 D24 2.89821 -0.00002 0.00010 -0.00027 -0.00017 2.89804 D25 0.81859 0.00001 0.00006 -0.00013 -0.00007 0.81852 D26 0.02038 -0.00002 0.00020 -0.00097 -0.00077 0.01961 D27 -3.06591 -0.00001 0.00018 -0.00085 -0.00067 -3.06657 D28 -0.01602 0.00000 -0.00001 -0.00015 -0.00017 -0.01619 D29 3.13078 0.00001 -0.00004 0.00030 0.00026 3.13104 D30 1.18923 -0.00001 -0.00162 -0.00009 -0.00171 1.18752 D31 -0.88536 -0.00001 -0.00156 -0.00044 -0.00199 -0.88735 D32 -2.98448 -0.00004 -0.00172 -0.00020 -0.00192 -2.98640 D33 -3.00337 0.00001 -0.00141 -0.00028 -0.00169 -3.00505 D34 1.20523 0.00001 -0.00134 -0.00063 -0.00197 1.20326 D35 -0.89389 -0.00002 -0.00151 -0.00039 -0.00189 -0.89578 D36 -0.91112 -0.00001 -0.00142 -0.00038 -0.00180 -0.91292 D37 -2.98571 -0.00001 -0.00135 -0.00073 -0.00208 -2.98779 D38 1.19835 -0.00004 -0.00152 -0.00049 -0.00201 1.19635 D39 -0.08464 -0.00000 -0.00064 0.00141 0.00077 -0.08387 D40 -3.10367 -0.00000 -0.00070 0.00153 0.00083 -3.10284 D41 1.91033 0.00003 -0.00076 0.00184 0.00108 1.91141 D42 -1.10870 0.00003 -0.00081 0.00196 0.00115 -1.10755 D43 -2.26093 0.00004 -0.00047 0.00151 0.00104 -2.25989 D44 1.00322 0.00004 -0.00052 0.00163 0.00111 1.00433 D45 0.20875 0.00001 -0.00002 0.00007 0.00005 0.20879 D46 -2.95809 0.00001 0.00009 -0.00019 -0.00011 -2.95819 D47 -1.81524 0.00000 0.00010 -0.00007 0.00004 -1.81521 D48 1.30111 0.00000 0.00021 -0.00033 -0.00011 1.30100 D49 2.37567 -0.00001 -0.00018 0.00015 -0.00002 2.37564 D50 -0.79117 -0.00002 -0.00007 -0.00011 -0.00018 -0.79134 D51 -3.04044 -0.00001 0.00003 -0.00012 -0.00009 -3.04053 D52 0.04442 0.00001 -0.00026 0.00049 0.00023 0.04465 D53 -0.01744 -0.00000 0.00007 -0.00023 -0.00016 -0.01760 D54 3.06742 0.00001 -0.00021 0.00037 0.00016 3.06758 D55 -0.01114 0.00002 0.00007 0.00030 0.00037 -0.01077 D56 3.06851 0.00000 0.00003 0.00018 0.00021 3.06872 D57 -3.03183 0.00003 0.00002 0.00039 0.00041 -3.03142 D58 0.04781 0.00001 -0.00002 0.00027 0.00025 0.04806 D59 -3.13977 0.00000 -0.00001 0.00015 0.00015 -3.13963 D60 -0.03609 -0.00000 -0.00008 0.00002 -0.00005 -0.03615 D61 0.05706 -0.00001 0.00027 -0.00044 -0.00017 0.05689 D62 -3.12244 -0.00002 0.00020 -0.00057 -0.00037 -3.12282 D63 -3.12017 0.00000 -0.00006 0.00006 -0.00000 -3.12017 D64 0.05913 0.00000 0.00005 -0.00000 0.00005 0.05919 D65 0.05977 0.00001 0.00001 0.00020 0.00020 0.05997 D66 -3.04412 0.00001 0.00012 0.00014 0.00026 -3.04386 D67 -0.02929 -0.00000 0.00005 -0.00018 -0.00012 -0.02941 D68 3.07277 -0.00001 -0.00007 -0.00012 -0.00019 3.07258 D69 3.05407 -0.00002 -0.00009 -0.00019 -0.00028 3.05379 D70 -0.02412 -0.00000 -0.00005 -0.00006 -0.00011 -0.02422 D71 0.03451 0.00000 -0.00003 -0.00003 -0.00006 0.03445 D72 3.11363 -0.00000 -0.00001 -0.00016 -0.00017 3.11346 D73 -3.08228 0.00001 -0.00014 0.00023 0.00009 -3.08219 D74 -0.00316 -0.00000 -0.00012 0.00010 -0.00002 -0.00318 D75 0.00414 0.00002 -0.00019 0.00126 0.00108 0.00522 D76 3.14025 0.00001 -0.00016 0.00078 0.00062 3.14087 D77 -3.12782 0.00001 0.00001 0.00044 0.00046 -3.12737 D78 0.00828 0.00000 0.00004 -0.00004 0.00000 0.00829 D79 -3.09641 0.00002 0.00037 0.00182 0.00218 -3.09423 D80 0.04243 0.00002 0.00036 0.00177 0.00213 0.04456 D81 0.05095 0.00003 0.00034 0.00232 0.00266 0.05361 D82 -3.09339 0.00003 0.00033 0.00227 0.00261 -3.09079 D83 3.14037 -0.00000 0.00001 -0.00004 -0.00003 3.14034 D84 0.00361 0.00000 0.00004 0.00011 0.00015 0.00376 D85 0.00151 -0.00000 0.00002 0.00001 0.00003 0.00154 D86 -3.13525 0.00000 0.00005 0.00016 0.00021 -3.13504 D87 -3.14048 0.00000 -0.00001 0.00001 0.00000 -3.14048 D88 0.00140 0.00000 -0.00001 0.00006 0.00004 0.00144 D89 -0.00157 -0.00000 -0.00001 -0.00004 -0.00005 -0.00162 D90 3.14031 0.00000 -0.00002 0.00001 -0.00001 3.14030 D91 -0.00058 0.00000 -0.00001 0.00002 0.00001 -0.00057 D92 -3.14038 0.00000 0.00001 0.00003 0.00003 -3.14035 D93 3.13626 -0.00000 -0.00004 -0.00013 -0.00017 3.13609 D94 -0.00354 -0.00000 -0.00003 -0.00012 -0.00014 -0.00369 D95 -0.00031 -0.00000 -0.00000 -0.00002 -0.00002 -0.00033 D96 -3.14065 -0.00000 -0.00000 0.00000 -0.00000 -3.14065 D97 3.13950 -0.00000 -0.00002 -0.00003 -0.00004 3.13945 D98 -0.00084 -0.00000 -0.00002 -0.00001 -0.00003 -0.00087 D99 0.00026 -0.00000 0.00001 -0.00001 -0.00000 0.00025 D100 -3.14119 -0.00000 0.00001 -0.00004 -0.00003 -3.14122 D101 3.14060 -0.00000 0.00001 -0.00003 -0.00002 3.14057 D102 -0.00085 -0.00000 0.00001 -0.00006 -0.00005 -0.00090 D103 0.00069 0.00000 -0.00000 0.00004 0.00004 0.00073 D104 -3.14119 -0.00000 0.00001 -0.00001 -0.00000 -3.14119 D105 -3.14105 0.00000 0.00000 0.00007 0.00007 -3.14098 D106 0.00026 0.00000 0.00001 0.00002 0.00003 0.00029 Item Value Threshold Converged? Maximum Force 0.000146 0.000002 NO RMS Force 0.000028 0.000001 NO Maximum Displacement 0.011790 0.000006 NO RMS Displacement 0.002248 0.000004 NO Predicted change in Energy=-5.805428D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180003 5.357210 7.776033 2 9 0 0.039298 7.364888 1.070242 3 9 0 2.825855 10.167322 4.825144 4 8 0 2.570925 5.935262 5.052428 5 1 0 1.621649 5.750688 5.048545 6 7 0 4.947499 6.170334 1.652317 7 7 0 4.797770 8.216968 2.635940 8 7 0 4.641261 7.224455 3.555162 9 7 0 1.772559 7.737814 8.786552 10 7 0 0.082084 9.098039 16.079036 11 6 0 4.981203 7.524336 1.521385 12 6 0 4.721842 6.021711 2.946872 13 6 0 4.279161 7.533761 4.917393 14 6 0 2.759781 7.335074 5.156989 15 6 0 1.971559 8.098932 4.047764 16 6 0 1.290883 7.381013 3.062611 17 6 0 0.696639 8.071778 2.015280 18 6 0 0.722608 9.465708 1.939508 19 6 0 1.424063 10.158737 2.905438 20 6 0 2.043503 9.486032 3.924687 21 6 0 2.369644 7.854354 6.483577 22 6 0 2.087127 7.135078 7.626907 23 6 0 1.809607 5.512743 9.416587 24 6 0 1.627293 6.853908 9.786675 25 6 0 1.296223 7.315025 11.137575 26 6 0 1.193842 6.419385 12.212389 27 6 0 0.881550 6.871945 13.483134 28 6 0 0.665156 8.241266 13.701629 29 6 0 0.766270 9.146274 12.632861 30 6 0 1.079055 8.682436 11.367201 31 6 0 0.344728 8.711791 15.007546 32 1 0 5.155687 8.020756 0.576637 33 1 0 4.613701 5.092701 3.487274 34 1 0 1.258354 6.298321 3.066406 35 1 0 0.161051 9.955270 1.144979 36 1 0 2.314803 8.932239 6.594735 37 1 0 1.731317 4.634147 10.042529 38 1 0 1.362811 5.357988 12.063655 39 1 0 0.805059 6.174546 14.309913 40 1 0 0.598930 10.204083 12.804290 41 1 0 1.159695 9.373853 10.535739 42 1 0 4.563321 8.566275 5.111253 43 1 0 4.819627 6.871550 5.598187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.319906 0.000000 3 F 5.679968 5.451405 0.000000 4 O 2.811582 4.930595 4.245819 0.000000 5 H 2.811722 4.575628 4.583303 0.967062 0.000000 6 N 6.769055 5.084900 5.526673 4.155011 4.771975 7 N 6.438282 5.081388 3.533404 4.000554 4.689450 8 N 5.230693 5.231885 3.683615 2.861838 3.676988 9 N 2.618097 7.917368 4.764944 4.222591 4.236053 10 N 9.345314 15.108591 11.632786 11.738125 11.629563 11 C 7.187753 4.965016 4.748234 4.561016 5.183946 12 C 5.497573 5.220353 4.930392 3.011193 3.755221 13 C 4.161209 5.727611 3.009361 2.343396 3.202955 14 C 3.332789 4.909523 2.852387 1.416360 1.953813 15 C 4.632546 3.624650 2.369045 2.459686 2.576480 16 C 5.206022 2.352926 3.636781 2.772737 2.590617 17 C 6.538771 1.350884 4.101243 4.159558 3.929860 18 C 7.284833 2.374021 3.639067 5.056738 4.927043 19 C 6.881047 3.618163 2.377050 4.874690 4.905389 20 C 5.647891 4.082149 1.373700 3.762704 3.923495 21 C 2.818179 5.913906 2.882421 2.402419 2.654096 22 C 1.786526 6.872865 4.194055 2.881243 2.963301 23 C 1.689023 8.730745 6.616586 4.450170 4.378555 24 C 2.566763 8.874629 6.085397 4.914006 4.864875 25 C 3.989244 10.145617 7.093811 6.368487 6.295184 26 C 4.667116 11.241636 8.442860 7.307241 7.207693 27 C 6.045775 12.451195 9.465760 8.649172 8.540917 28 C 6.762043 12.677211 9.336503 9.151956 9.055039 29 C 6.320159 11.721603 8.139096 8.427951 8.353654 30 C 5.016543 10.432852 6.932150 7.046206 6.986772 31 C 8.180233 14.005566 10.580920 10.572107 10.468064 32 H 8.232890 5.181819 5.299592 5.573418 6.135193 33 H 4.938250 5.650668 5.544192 2.707868 3.438443 34 H 4.890370 2.570668 4.529832 2.408098 2.088243 35 H 8.318005 2.594318 4.548599 6.102140 5.920277 36 H 3.767554 6.176935 2.217669 3.380264 3.604640 37 H 2.420979 9.530047 7.683432 5.224840 5.118454 38 H 4.364802 11.253198 8.812844 7.137933 7.030859 39 H 6.726818 13.315111 10.487454 9.427437 9.306955 40 H 7.160680 12.085615 8.284161 9.066586 9.001681 41 H 4.978998 9.740989 6.001381 6.624363 6.591664 42 H 4.804098 6.183840 2.379916 3.300808 4.072456 43 H 3.742172 6.602818 3.928719 2.496227 3.433002 6 7 8 9 10 6 N 0.000000 7 N 2.275664 0.000000 8 N 2.196764 1.361817 0.000000 9 N 7.964581 6.871064 5.988358 0.000000 10 N 15.503997 14.273430 13.458968 7.608431 0.000000 11 C 1.360736 1.324998 2.083684 7.945038 15.440308 12 C 1.322453 2.218468 1.350223 6.763516 14.263410 13 C 3.600879 2.437366 1.443073 4.614660 12.026832 14 C 4.292488 3.359586 2.473470 3.782927 11.382847 15 C 4.279471 3.161431 2.852136 4.756692 12.219649 16 C 4.101891 3.630306 3.390007 5.755243 13.184714 17 C 4.670872 4.150371 4.318477 6.864348 14.114536 18 C 5.365788 4.318717 4.794726 7.139330 14.158803 19 C 5.467383 3.901922 4.402558 6.369445 13.284189 20 C 4.958903 3.295054 3.464049 5.173723 12.317706 21 C 5.729078 4.564164 3.759340 2.381971 9.942460 22 C 6.693891 5.781680 4.807359 1.344255 8.905723 23 C 8.400160 7.887910 6.730864 2.312846 7.760599 24 C 8.812425 7.939954 6.932032 1.342624 6.856938 25 C 10.228013 9.238622 8.287972 2.435766 5.391781 26 C 11.210133 10.388839 9.353097 3.716117 4.833441 27 C 12.529662 11.610662 10.621879 4.858138 3.511886 28 C 12.954271 11.812221 10.945050 5.063377 2.593471 29 C 12.120695 10.819198 10.055525 4.217875 3.513766 30 C 10.754278 9.501601 8.708788 2.834256 4.834052 31 C 14.352932 13.157928 12.321910 6.456632 1.168871 32 H 2.150463 2.099365 3.125754 8.884161 16.347059 33 H 2.154015 3.243408 2.133012 6.568947 13.968921 34 H 3.952951 4.048947 3.541280 5.920863 13.362281 35 H 6.123171 5.171443 5.773961 8.118356 14.958848 36 H 6.243933 4.727451 4.191413 2.554358 9.744972 37 H 9.115885 8.780507 7.567259 3.348421 7.686723 38 H 11.041098 10.433337 9.307330 4.070733 5.634849 39 H 13.318204 12.505793 11.466622 5.821286 3.492749 40 H 12.631219 11.179187 10.524495 4.858200 3.494914 41 H 10.174733 8.773870 8.091334 2.472222 5.653800 42 H 4.225205 2.510807 2.056204 4.688553 11.859870 43 H 4.009731 3.253541 2.080939 4.494520 11.715364 11 12 13 14 15 11 C 0.000000 12 C 2.087383 0.000000 13 C 3.467827 2.522938 0.000000 14 C 4.264757 3.234072 1.550935 0.000000 15 C 3.971235 3.618131 2.529961 1.560497 0.000000 16 C 4.001797 3.692232 3.520419 2.558552 1.396157 17 C 4.347542 4.612256 4.641787 3.830094 2.399406 18 C 4.698871 5.373061 5.024868 4.363698 2.805833 19 C 4.637771 5.290752 4.369216 3.850545 2.418152 20 C 4.272493 4.486775 3.129696 2.580357 1.394407 21 C 5.617162 4.625981 2.490375 1.477056 2.480217 22 C 6.767909 5.484891 3.507909 2.567676 3.708454 23 C 8.742983 7.113183 5.515973 4.729472 5.961448 24 C 8.945011 7.553257 5.586100 4.790412 5.882492 25 C 10.300194 8.971909 6.901915 6.157095 7.164915 26 C 11.395727 9.922436 7.998625 7.284870 8.371787 27 C 12.661604 11.246491 9.238706 8.547920 9.577047 28 C 12.942202 11.706747 9.524936 8.844180 9.742898 29 C 11.994217 10.919150 8.629546 7.946270 8.732327 30 C 10.654016 9.552555 7.291102 6.573201 7.396702 31 C 14.310258 13.109368 10.893976 10.235297 11.096801 32 H 1.081400 3.130882 4.455067 5.214417 4.710998 33 H 3.148433 1.080179 2.848847 3.354580 4.041347 34 H 4.213052 3.476572 3.752031 2.774829 2.171157 35 H 5.411561 6.286536 6.087171 5.451151 3.892312 36 H 5.901759 5.250897 2.937332 2.194551 2.701718 37 H 9.566862 7.824124 6.416096 5.676376 6.928178 38 H 11.354527 9.738550 8.019236 7.318636 8.493400 39 H 13.520671 12.020118 10.106249 9.431001 10.505983 40 H 12.397149 11.474290 9.103729 8.448770 9.110023 41 H 9.964097 9.028658 6.684522 5.970583 6.661709 42 H 3.761305 3.344320 1.088307 2.184194 2.840185 43 H 4.131894 2.785903 1.092752 2.156959 3.467242 16 17 18 19 20 16 C 0.000000 17 C 1.388231 0.000000 18 C 2.435211 1.396229 0.000000 19 C 2.785353 2.382629 1.380344 0.000000 20 C 2.395979 2.731299 2.384557 1.369345 0.000000 21 C 3.618119 4.776181 5.094876 4.359746 3.052320 22 C 4.639750 5.856725 6.296051 5.645745 4.385809 23 C 6.643231 7.909912 8.527263 8.008056 6.782529 24 C 6.753077 7.921106 8.319735 7.636402 6.439271 25 C 8.075235 9.173246 9.463557 8.710403 7.569508 26 C 9.200684 10.342082 10.725401 10.032701 8.877626 27 C 10.440977 11.531933 11.832505 11.089859 9.977349 28 C 10.692066 11.687621 11.825822 10.991378 9.951778 29 C 9.745822 10.672039 10.698213 9.802068 8.807897 30 C 8.408614 9.379637 9.466889 8.596507 7.547645 31 C 12.056021 13.012780 13.095221 12.235997 11.238996 32 H 4.639617 4.685660 4.857725 4.890735 4.800226 33 H 4.056825 5.136638 6.054699 6.014736 5.108680 34 H 1.083187 2.136713 3.404300 3.867322 3.393318 35 H 3.403033 2.142853 1.089171 2.176192 3.389777 36 H 3.991317 4.932571 4.948820 3.988562 2.740337 37 H 7.513887 8.793440 9.487909 9.030701 7.814489 38 H 9.225865 10.429683 10.944477 10.340400 9.151332 39 H 11.322251 12.440629 12.800994 12.096238 10.970533 40 H 10.166063 10.998137 10.890546 9.933286 9.024951 41 H 7.735391 8.631805 8.607827 7.675118 6.670810 42 H 4.038642 4.978033 5.061623 4.154094 2.933152 43 H 4.375012 5.592566 6.074632 5.439333 4.164491 21 22 23 24 25 21 C 0.000000 22 C 1.379991 0.000000 23 C 3.794645 2.431449 0.000000 24 C 3.530217 2.226006 1.403184 0.000000 25 C 4.806538 3.603152 2.544324 1.465321 0.000000 26 C 6.021705 4.726185 3.002944 2.502154 1.402811 27 C 7.223112 5.984819 4.386972 3.770977 2.422792 28 C 7.426658 6.336238 5.207321 4.263489 2.798310 29 C 6.484872 5.554201 4.963418 3.754607 2.422850 30 C 5.118704 4.171371 3.792830 2.478335 1.403461 31 C 8.803041 7.745697 6.605952 5.688075 4.222911 32 H 6.533121 7.739948 9.779115 9.931561 11.266185 33 H 4.651919 5.262265 6.572377 7.190476 8.629687 34 H 3.915771 4.710116 6.422291 6.753282 8.135041 35 H 6.147549 7.326571 9.532748 9.297700 10.397667 36 H 1.084989 2.084947 4.462177 3.870480 4.928517 37 H 4.841831 3.495209 1.081602 2.236877 2.928402 38 H 6.195387 4.833985 2.688967 2.737218 2.166114 39 H 8.156053 6.872327 5.039021 4.647287 3.406708 40 H 6.971949 6.199905 5.911932 4.624631 3.407464 41 H 4.493648 3.785968 4.072230 2.670182 2.149330 42 H 2.683715 3.808986 5.953394 5.780315 6.968222 43 H 2.784283 3.413459 5.048441 5.266378 6.579959 26 27 28 29 30 26 C 0.000000 27 C 1.384605 0.000000 28 C 2.411762 1.403427 0.000000 29 C 2.792049 2.430807 1.404111 0.000000 30 C 2.418454 2.791784 2.411534 1.383790 0.000000 31 C 3.713358 2.448886 1.424601 2.450632 3.713786 32 H 12.395617 13.644254 13.873677 12.879686 11.553918 33 H 9.464838 10.817203 11.394627 10.718020 9.352710 34 H 9.147012 10.439313 10.827507 9.993500 8.638250 35 H 11.664335 12.737978 12.683114 11.532224 10.341986 36 H 6.255320 7.331376 7.328487 6.237206 4.936184 37 H 2.860812 4.191373 5.247573 5.291542 4.309158 38 H 1.085004 2.130398 3.388653 3.876978 3.408448 39 H 2.147255 1.084333 2.158914 3.412502 3.876098 40 H 3.876624 3.412308 2.159226 1.084598 2.147360 41 H 3.397235 3.876086 3.398556 2.145809 1.084384 42 H 8.147923 9.301322 9.439062 8.445626 7.161738 43 H 7.556351 8.813673 9.208774 8.431531 7.110043 31 32 33 34 35 31 C 0.000000 32 H 15.227409 0.000000 33 H 12.807756 4.164020 0.000000 34 H 12.216807 4.935072 3.590126 0.000000 35 H 13.919437 5.386255 6.996929 4.274252 0.000000 36 H 8.643216 6.717062 5.448238 4.527992 5.948536 37 H 6.572762 10.620666 7.175638 7.187452 10.485536 38 H 4.577224 12.386598 9.175673 9.046857 11.907842 39 H 2.671369 14.523750 11.524133 11.253321 13.712188 40 H 2.673180 13.230512 11.360079 10.512669 11.670183 41 H 4.593425 10.815847 8.940877 8.078340 9.461591 42 H 10.758918 4.605565 3.834782 4.499758 6.086101 43 H 10.580513 5.162322 2.768151 4.406945 7.144419 36 37 38 39 40 36 H 0.000000 37 H 5.540878 0.000000 38 H 6.602321 2.178231 0.000000 39 H 8.331156 4.630480 2.454287 0.000000 40 H 6.566611 6.319320 4.961521 4.306571 0.000000 41 H 4.130474 4.799460 4.301506 4.960415 2.479932 42 H 2.718544 6.913708 8.298931 10.220579 8.808044 43 H 3.393183 5.856262 7.486169 9.617522 8.991551 41 42 43 41 H 0.000000 42 H 6.454604 0.000000 43 H 6.635966 1.781821 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): 0.3449853 0.0570258 0.0542983 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 2809.4687858868 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-20331.chk" B after Tr= -0.002521 0.001428 -0.000782 Rot= 1.000000 -0.000025 -0.000000 0.000095 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 247. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1727 552. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 247. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2637 605. Error on total polarization charges = 0.00977 SCF Done: E(RM06L) = -1754.61756790 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0065 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 -0.000060218 0.000020787 0.000020315 2 9 0.000002610 -0.000012898 -0.000019780 3 9 -0.000027885 0.000008582 -0.000027028 4 8 -0.000004941 0.000022926 -0.000009939 5 1 0.000008324 0.000005780 0.000001974 6 7 -0.000020025 0.000032795 -0.000036600 7 7 -0.000030095 -0.000066340 -0.000038007 8 7 0.000025717 -0.000030336 0.000021886 9 7 0.000010254 0.000013114 -0.000002668 10 7 -0.000009864 0.000002807 0.000005978 11 6 0.000055799 0.000051846 -0.000062411 12 6 -0.000012981 0.000012491 0.000080916 13 6 -0.000021076 -0.000027215 0.000036252 14 6 -0.000012409 0.000000018 0.000018396 15 6 0.000018351 -0.000035541 0.000011961 16 6 0.000015254 0.000023043 0.000003968 17 6 -0.000010761 0.000028717 0.000006296 18 6 0.000004856 -0.000050597 0.000001253 19 6 0.000007178 0.000061401 0.000000174 20 6 0.000025649 -0.000005263 0.000016587 21 6 0.000008054 -0.000025025 -0.000027527 22 6 0.000027082 -0.000026958 0.000022963 23 6 0.000048665 -0.000000698 -0.000044876 24 6 -0.000036318 0.000010478 0.000032102 25 6 -0.000012438 0.000020379 -0.000004842 26 6 0.000016953 -0.000004781 -0.000023978 27 6 -0.000012488 0.000023562 0.000019677 28 6 -0.000001318 -0.000013439 -0.000018249 29 6 -0.000005026 0.000014188 0.000021975 30 6 -0.000004563 -0.000043125 -0.000026538 31 6 0.000008840 0.000009260 0.000002760 32 1 0.000008398 0.000001349 -0.000017954 33 1 -0.000000946 -0.000003897 0.000019571 34 1 -0.000011256 -0.000013007 0.000007977 35 1 -0.000006385 -0.000001082 -0.000007350 36 1 0.000001951 0.000003839 0.000008415 37 1 -0.000007695 -0.000006034 0.000003615 38 1 0.000004422 -0.000005264 -0.000001811 39 1 -0.000003858 0.000000008 0.000001192 40 1 -0.000003340 0.000002926 -0.000000998 41 1 -0.000001091 0.000011668 -0.000004786 42 1 0.000010864 -0.000008068 0.000003043 43 1 0.000007759 -0.000002397 0.000006091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080916 RMS 0.000023074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089647 RMS 0.000017627 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= -5.96D-07 DEPred=-5.81D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 8.66D-03 DXMaxT set to 3.83D-01 ITU= 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00406 0.00577 0.00976 0.01105 0.01187 Eigenvalues --- 0.01359 0.01535 0.01566 0.01681 0.01764 Eigenvalues --- 0.01793 0.01801 0.01826 0.02000 0.02044 Eigenvalues --- 0.02049 0.02120 0.02124 0.02132 0.02146 Eigenvalues --- 0.02170 0.02172 0.02183 0.02201 0.02207 Eigenvalues --- 0.02213 0.02214 0.02266 0.02292 0.02306 Eigenvalues --- 0.02355 0.02445 0.02476 0.02482 0.03691 Eigenvalues --- 0.04148 0.05157 0.05486 0.06929 0.07116 Eigenvalues --- 0.07860 0.08562 0.09293 0.12511 0.13562 Eigenvalues --- 0.15774 0.15891 0.15986 0.15999 0.16000 Eigenvalues --- 0.16002 0.16002 0.16008 0.16015 0.16102 Eigenvalues --- 0.16319 0.17348 0.20854 0.22048 0.22443 Eigenvalues --- 0.22703 0.22982 0.23290 0.23588 0.23638 Eigenvalues --- 0.23699 0.24004 0.24829 0.24917 0.24943 Eigenvalues --- 0.25000 0.25072 0.25379 0.25586 0.26098 Eigenvalues --- 0.26356 0.26462 0.28258 0.32697 0.32867 Eigenvalues --- 0.34212 0.34364 0.34833 0.34863 0.35052 Eigenvalues --- 0.35117 0.35142 0.35168 0.35274 0.35430 Eigenvalues --- 0.35587 0.35675 0.36129 0.37048 0.37422 Eigenvalues --- 0.40191 0.40916 0.41444 0.41782 0.42286 Eigenvalues --- 0.43387 0.44092 0.44362 0.45100 0.45434 Eigenvalues --- 0.45957 0.46343 0.46671 0.46740 0.48227 Eigenvalues --- 0.48725 0.49218 0.50747 0.51132 0.51620 Eigenvalues --- 0.53141 0.53381 0.53805 0.54988 0.55972 Eigenvalues --- 0.58844 0.65939 1.22378 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-7.34417112D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.81463 -0.13957 -0.43585 -0.23928 -0.01013 RFO-DIIS coefs: 0.01331 -0.00311 Iteration 1 RMS(Cart)= 0.00259274 RMS(Int)= 0.00000264 Iteration 2 RMS(Cart)= 0.00000438 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37605 -0.00002 0.00024 -0.00032 -0.00007 3.37597 R2 3.19179 -0.00004 0.00005 -0.00026 -0.00021 3.19159 R3 2.55280 0.00002 -0.00020 0.00021 0.00001 2.55281 R4 2.59592 -0.00003 -0.00014 0.00024 0.00010 2.59602 R5 1.82748 -0.00001 -0.00023 0.00011 -0.00012 1.82736 R6 2.67653 -0.00003 0.00057 -0.00044 0.00013 2.67666 R7 2.57142 0.00000 0.00011 -0.00007 0.00004 2.57146 R8 2.49907 0.00009 -0.00025 0.00035 0.00010 2.49918 R9 2.57346 0.00005 -0.00006 0.00013 0.00007 2.57353 R10 2.50388 0.00000 -0.00006 0.00006 0.00000 2.50388 R11 2.55155 -0.00005 0.00013 -0.00020 -0.00007 2.55148 R12 2.72701 0.00004 -0.00018 0.00025 0.00007 2.72709 R13 2.54027 0.00000 -0.00010 0.00014 0.00004 2.54031 R14 2.53719 0.00001 0.00016 -0.00014 0.00002 2.53721 R15 2.20885 0.00001 0.00004 -0.00001 0.00002 2.20887 R16 2.04355 0.00002 -0.00022 0.00021 -0.00001 2.04353 R17 2.04124 0.00001 -0.00020 0.00015 -0.00005 2.04119 R18 2.93084 0.00001 -0.00023 0.00024 0.00001 2.93085 R19 2.05660 -0.00000 -0.00016 0.00009 -0.00007 2.05653 R20 2.06500 0.00001 -0.00020 0.00014 -0.00006 2.06494 R21 2.94891 0.00001 -0.00014 -0.00011 -0.00025 2.94866 R22 2.79123 -0.00002 0.00007 -0.00008 -0.00001 2.79122 R23 2.63835 -0.00001 -0.00011 0.00007 -0.00004 2.63831 R24 2.63505 0.00004 0.00026 -0.00012 0.00015 2.63519 R25 2.62338 -0.00000 0.00005 -0.00003 0.00002 2.62339 R26 2.04693 0.00001 -0.00014 0.00012 -0.00001 2.04691 R27 2.63849 -0.00003 0.00028 -0.00030 -0.00001 2.63848 R28 2.60847 0.00003 -0.00016 0.00029 0.00013 2.60860 R29 2.05823 0.00001 -0.00016 0.00014 -0.00002 2.05821 R30 2.58769 0.00003 -0.00031 0.00029 -0.00002 2.58766 R31 2.60781 0.00001 0.00004 -0.00007 -0.00003 2.60778 R32 2.05033 0.00000 -0.00013 0.00011 -0.00003 2.05031 R33 2.65163 0.00001 -0.00019 0.00022 0.00003 2.65166 R34 2.04393 0.00001 -0.00018 0.00013 -0.00004 2.04389 R35 2.76906 -0.00002 0.00011 -0.00014 -0.00003 2.76902 R36 2.65093 -0.00001 0.00005 -0.00005 0.00000 2.65093 R37 2.65216 -0.00002 0.00009 -0.00013 -0.00004 2.65212 R38 2.61652 0.00002 -0.00004 0.00010 0.00007 2.61659 R39 2.05036 0.00001 -0.00020 0.00014 -0.00005 2.05031 R40 2.65209 -0.00001 0.00007 -0.00008 -0.00001 2.65208 R41 2.04909 0.00000 -0.00017 0.00011 -0.00006 2.04903 R42 2.65339 -0.00000 0.00008 -0.00004 0.00003 2.65342 R43 2.69210 0.00001 -0.00016 0.00013 -0.00003 2.69208 R44 2.61498 0.00002 -0.00009 0.00012 0.00003 2.61502 R45 2.04959 0.00000 -0.00015 0.00009 -0.00006 2.04953 R46 2.04919 0.00001 -0.00016 0.00014 -0.00002 2.04917 A1 1.54883 0.00000 -0.00001 0.00003 0.00002 1.54885 A2 1.89633 -0.00001 0.00015 -0.00014 0.00001 1.89634 A3 1.78262 0.00004 -0.00041 0.00047 0.00006 1.78268 A4 1.77493 0.00007 -0.00054 0.00071 0.00017 1.77510 A5 1.91586 -0.00003 0.00025 -0.00036 -0.00011 1.91575 A6 2.10576 0.00004 -0.00031 0.00044 0.00013 2.10588 A7 2.25386 -0.00001 0.00003 -0.00005 -0.00002 2.25384 A8 1.95275 -0.00001 0.00002 -0.00006 -0.00004 1.95271 A9 2.02171 -0.00007 0.00060 -0.00076 -0.00016 2.02154 A10 2.14700 0.00003 -0.00026 0.00032 0.00006 2.14705 A11 2.11443 0.00004 -0.00034 0.00045 0.00011 2.11454 A12 1.92952 -0.00001 0.00010 -0.00006 0.00004 1.92956 A13 2.21865 0.00002 0.00003 0.00012 0.00015 2.21879 A14 2.13501 -0.00001 -0.00013 -0.00006 -0.00019 2.13482 A15 1.94356 0.00002 -0.00031 0.00032 0.00001 1.94357 A16 1.88177 -0.00001 0.00009 -0.00018 -0.00009 1.88168 A17 1.91146 -0.00000 0.00024 -0.00010 0.00013 1.91159 A18 1.92817 0.00000 0.00018 -0.00007 0.00011 1.92828 A19 1.88667 -0.00000 -0.00008 0.00004 -0.00003 1.88664 A20 1.91221 -0.00000 -0.00012 -0.00002 -0.00014 1.91207 A21 1.81917 -0.00000 -0.00024 0.00017 -0.00007 1.81910 A22 1.94330 -0.00002 0.00022 -0.00032 -0.00010 1.94321 A23 1.95902 0.00000 -0.00023 -0.00011 -0.00034 1.95867 A24 1.89897 0.00002 0.00019 0.00018 0.00037 1.89934 A25 1.93100 -0.00001 0.00022 -0.00013 0.00009 1.93109 A26 1.91017 0.00001 -0.00014 0.00021 0.00007 1.91024 A27 2.08992 -0.00006 0.00036 -0.00029 0.00007 2.08999 A28 2.12188 0.00008 -0.00030 0.00046 0.00016 2.12204 A29 2.06507 -0.00002 -0.00010 -0.00011 -0.00020 2.06486 A30 2.07736 0.00002 0.00021 -0.00009 0.00012 2.07747 A31 2.12486 -0.00001 -0.00010 0.00008 -0.00002 2.12483 A32 2.07962 -0.00001 -0.00009 0.00002 -0.00007 2.07954 A33 2.06655 -0.00000 -0.00003 0.00000 -0.00003 2.06653 A34 2.08691 0.00000 0.00019 -0.00011 0.00008 2.08699 A35 2.12910 -0.00000 -0.00019 0.00012 -0.00006 2.12904 A36 2.06317 0.00001 -0.00017 0.00031 0.00013 2.06330 A37 2.07002 -0.00001 -0.00003 -0.00017 -0.00020 2.06982 A38 2.14934 -0.00000 0.00020 -0.00014 0.00006 2.14940 A39 2.09913 -0.00002 0.00038 -0.00064 -0.00026 2.09887 A40 2.05430 0.00003 -0.00001 -0.00009 -0.00010 2.05420 A41 2.09659 -0.00004 0.00017 -0.00031 -0.00015 2.09644 A42 2.13063 0.00000 -0.00018 0.00044 0.00026 2.13089 A43 2.23310 -0.00001 0.00019 -0.00025 -0.00007 2.23304 A44 2.04275 0.00001 -0.00009 0.00011 0.00001 2.04276 A45 2.00708 -0.00000 -0.00009 0.00015 0.00005 2.00713 A46 1.96748 0.00001 -0.00007 0.00007 0.00000 1.96748 A47 2.18610 -0.00001 0.00008 -0.00014 -0.00006 2.18604 A48 2.12813 0.00000 -0.00001 0.00008 0.00008 2.12821 A49 1.95270 0.00001 0.00003 0.00003 0.00005 1.95275 A50 2.09807 -0.00000 0.00008 -0.00003 0.00005 2.09812 A51 2.23238 -0.00000 -0.00011 -0.00000 -0.00011 2.23227 A52 2.00283 -0.00001 0.00003 -0.00007 -0.00004 2.00279 A53 2.09903 0.00001 0.00012 0.00003 0.00014 2.09917 A54 2.18131 0.00000 -0.00015 0.00005 -0.00010 2.18121 A55 2.11991 -0.00001 -0.00011 0.00003 -0.00008 2.11983 A56 2.08564 0.00000 0.00007 -0.00005 0.00001 2.08566 A57 2.07763 0.00001 0.00004 0.00003 0.00007 2.07769 A58 2.10710 -0.00001 -0.00001 -0.00003 -0.00004 2.10706 A59 2.10386 0.00000 0.00001 -0.00001 0.00000 2.10386 A60 2.07222 0.00001 -0.00000 0.00004 0.00004 2.07225 A61 2.09044 -0.00000 -0.00007 0.00004 -0.00003 2.09041 A62 2.10072 -0.00000 -0.00001 0.00001 -0.00000 2.10072 A63 2.09202 0.00000 0.00009 -0.00006 0.00003 2.09206 A64 2.09355 0.00000 0.00011 -0.00005 0.00006 2.09361 A65 2.09400 -0.00000 -0.00009 0.00004 -0.00005 2.09395 A66 2.09563 -0.00000 -0.00002 0.00001 -0.00001 2.09562 A67 2.09027 -0.00000 -0.00007 0.00002 -0.00005 2.09022 A68 2.09117 0.00000 0.00009 -0.00005 0.00004 2.09120 A69 2.10175 0.00000 -0.00002 0.00003 0.00001 2.10176 A70 2.10738 -0.00000 0.00000 -0.00001 -0.00001 2.10738 A71 2.07633 0.00001 0.00001 0.00004 0.00004 2.07637 A72 2.09947 -0.00001 -0.00001 -0.00003 -0.00003 2.09944 A73 3.14173 -0.00001 -0.00012 0.00001 -0.00011 3.14162 A74 3.14189 -0.00001 0.00010 -0.00046 -0.00036 3.14153 D1 -0.01411 -0.00003 -0.00007 -0.00054 -0.00061 -0.01472 D2 3.06990 -0.00001 -0.00001 -0.00025 -0.00025 3.06965 D3 0.00488 0.00003 -0.00016 0.00074 0.00058 0.00546 D4 3.13825 0.00000 -0.00031 -0.00003 -0.00034 3.13792 D5 -2.98278 -0.00001 0.00175 -0.00066 0.00109 -2.98169 D6 -0.93838 0.00000 0.00195 -0.00051 0.00144 -0.93693 D7 1.20995 0.00000 0.00176 -0.00056 0.00121 1.21115 D8 0.00345 -0.00002 0.00009 -0.00044 -0.00035 0.00310 D9 3.13437 -0.00000 0.00021 -0.00016 0.00005 3.13441 D10 -0.01178 0.00001 -0.00002 0.00016 0.00014 -0.01163 D11 3.13370 0.00001 0.00012 0.00008 0.00021 3.13391 D12 -0.01302 -0.00001 0.00009 -0.00037 -0.00028 -0.01330 D13 -3.03324 -0.00001 0.00028 -0.00053 -0.00025 -3.03348 D14 0.00593 0.00002 -0.00011 0.00051 0.00040 0.00633 D15 -3.12520 0.00000 -0.00023 0.00024 0.00001 -3.12519 D16 0.01650 0.00000 -0.00004 0.00013 0.00009 0.01659 D17 -3.12876 0.00000 -0.00018 0.00020 0.00003 -3.12873 D18 3.02339 0.00000 -0.00027 0.00034 0.00006 3.02346 D19 -0.12187 0.00000 -0.00041 0.00041 0.00000 -0.12186 D20 1.72690 -0.00000 -0.00013 0.00011 -0.00002 1.72688 D21 -0.39099 -0.00001 -0.00022 0.00011 -0.00011 -0.39110 D22 -2.47051 0.00000 -0.00026 0.00030 0.00003 -2.47048 D23 -1.26725 0.00000 0.00009 -0.00007 0.00002 -1.26723 D24 2.89804 -0.00000 -0.00001 -0.00006 -0.00007 2.89797 D25 0.81852 0.00001 -0.00005 0.00012 0.00008 0.81859 D26 0.01961 0.00002 0.00029 0.00018 0.00047 0.02008 D27 -3.06657 0.00001 0.00023 -0.00010 0.00013 -3.06645 D28 -0.01619 0.00000 -0.00042 0.00040 -0.00002 -0.01621 D29 3.13104 -0.00000 -0.00018 0.00018 -0.00000 3.13104 D30 1.18752 -0.00000 0.00040 0.00006 0.00046 1.18797 D31 -0.88735 0.00002 0.00018 0.00025 0.00043 -0.88692 D32 -2.98640 -0.00001 0.00010 -0.00004 0.00006 -2.98634 D33 -3.00505 -0.00000 0.00043 -0.00000 0.00043 -3.00463 D34 1.20326 0.00002 0.00021 0.00019 0.00040 1.20367 D35 -0.89578 -0.00001 0.00013 -0.00010 0.00003 -0.89576 D36 -0.91292 -0.00001 0.00034 -0.00004 0.00030 -0.91262 D37 -2.98779 0.00001 0.00012 0.00016 0.00028 -2.98751 D38 1.19635 -0.00001 0.00004 -0.00014 -0.00010 1.19625 D39 -0.08387 0.00000 0.00018 -0.00009 0.00009 -0.08379 D40 -3.10284 -0.00000 0.00055 -0.00069 -0.00014 -3.10298 D41 1.91141 -0.00000 0.00012 0.00004 0.00016 1.91158 D42 -1.10755 -0.00001 0.00049 -0.00055 -0.00006 -1.10761 D43 -2.25989 0.00001 0.00042 0.00013 0.00054 -2.25935 D44 1.00433 0.00000 0.00079 -0.00047 0.00032 1.00464 D45 0.20879 -0.00000 0.00001 -0.00033 -0.00032 0.20847 D46 -2.95819 -0.00000 -0.00009 -0.00044 -0.00053 -2.95873 D47 -1.81521 0.00001 0.00031 -0.00039 -0.00008 -1.81529 D48 1.30100 0.00001 0.00021 -0.00050 -0.00029 1.30070 D49 2.37564 -0.00002 0.00003 -0.00067 -0.00064 2.37500 D50 -0.79134 -0.00002 -0.00008 -0.00078 -0.00085 -0.79219 D51 -3.04053 -0.00001 -0.00023 -0.00009 -0.00032 -3.04085 D52 0.04465 -0.00000 0.00007 -0.00000 0.00007 0.04472 D53 -0.01760 0.00000 -0.00061 0.00053 -0.00008 -0.01768 D54 3.06758 0.00001 -0.00031 0.00062 0.00031 3.06789 D55 -0.01077 -0.00001 0.00084 -0.00058 0.00026 -0.01051 D56 3.06872 0.00000 0.00041 0.00011 0.00051 3.06923 D57 -3.03142 -0.00001 0.00117 -0.00116 0.00001 -3.03140 D58 0.04806 -0.00000 0.00074 -0.00047 0.00027 0.04833 D59 -3.13963 -0.00001 0.00052 -0.00055 -0.00003 -3.13966 D60 -0.03615 -0.00000 -0.00007 -0.00009 -0.00016 -0.03630 D61 0.05689 -0.00001 0.00022 -0.00063 -0.00041 0.05648 D62 -3.12282 -0.00001 -0.00036 -0.00017 -0.00053 -3.12335 D63 -3.12017 0.00000 0.00003 0.00005 0.00009 -3.12008 D64 0.05919 0.00001 0.00013 0.00016 0.00030 0.05948 D65 0.05997 -0.00000 0.00063 -0.00041 0.00022 0.06019 D66 -3.04386 0.00000 0.00073 -0.00030 0.00043 -3.04343 D67 -0.02941 0.00000 -0.00051 0.00048 -0.00003 -0.02944 D68 3.07258 0.00000 -0.00062 0.00037 -0.00026 3.07232 D69 3.05379 0.00001 -0.00062 0.00066 0.00004 3.05384 D70 -0.02422 -0.00000 -0.00017 -0.00005 -0.00022 -0.02444 D71 0.03445 -0.00001 -0.00035 -0.00034 -0.00069 0.03377 D72 3.11346 -0.00000 -0.00028 -0.00002 -0.00030 3.11316 D73 -3.08219 -0.00001 -0.00025 -0.00023 -0.00048 -3.08266 D74 -0.00318 0.00000 -0.00018 0.00009 -0.00009 -0.00327 D75 0.00522 -0.00002 0.00037 -0.00082 -0.00045 0.00477 D76 3.14087 -0.00002 0.00012 -0.00059 -0.00048 3.14040 D77 -3.12737 0.00000 0.00053 0.00001 0.00054 -3.12682 D78 0.00829 0.00001 0.00028 0.00025 0.00052 0.00881 D79 -3.09423 0.00003 0.00374 0.00099 0.00472 -3.08951 D80 0.04456 0.00002 0.00359 0.00098 0.00457 0.04914 D81 0.05361 0.00002 0.00400 0.00074 0.00474 0.05835 D82 -3.09079 0.00002 0.00386 0.00074 0.00460 -3.08619 D83 3.14034 -0.00000 -0.00005 -0.00001 -0.00006 3.14028 D84 0.00376 0.00000 0.00026 0.00004 0.00029 0.00406 D85 0.00154 0.00000 0.00009 -0.00000 0.00009 0.00162 D86 -3.13504 0.00000 0.00040 0.00004 0.00044 -3.13460 D87 -3.14048 0.00000 0.00004 0.00000 0.00004 -3.14043 D88 0.00144 0.00000 0.00008 0.00003 0.00010 0.00155 D89 -0.00162 -0.00000 -0.00010 -0.00000 -0.00010 -0.00172 D90 3.14030 -0.00000 -0.00007 0.00003 -0.00004 3.14026 D91 -0.00057 -0.00000 -0.00004 -0.00000 -0.00004 -0.00061 D92 -3.14035 0.00000 0.00005 0.00003 0.00008 -3.14027 D93 3.13609 -0.00000 -0.00034 -0.00005 -0.00039 3.13570 D94 -0.00369 -0.00000 -0.00025 -0.00002 -0.00027 -0.00396 D95 -0.00033 0.00000 -0.00001 0.00002 0.00001 -0.00033 D96 -3.14065 0.00000 0.00005 0.00003 0.00009 -3.14057 D97 3.13945 -0.00000 -0.00010 -0.00001 -0.00011 3.13934 D98 -0.00087 0.00000 -0.00004 0.00000 -0.00003 -0.00090 D99 0.00025 -0.00000 0.00000 -0.00003 -0.00002 0.00023 D100 -3.14122 -0.00000 -0.00002 -0.00005 -0.00007 -3.14130 D101 3.14057 -0.00000 -0.00006 -0.00004 -0.00010 3.14047 D102 -0.00090 -0.00000 -0.00009 -0.00006 -0.00015 -0.00105 D103 0.00073 0.00000 0.00005 0.00002 0.00007 0.00080 D104 -3.14119 0.00000 0.00002 -0.00001 0.00001 -3.14118 D105 -3.14098 0.00000 0.00008 0.00004 0.00012 -3.14086 D106 0.00029 0.00000 0.00004 0.00001 0.00006 0.00034 Item Value Threshold Converged? Maximum Force 0.000090 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.015473 0.000006 NO RMS Displacement 0.002593 0.000004 NO Predicted change in Energy=-3.667872D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176892 5.357785 7.775099 2 9 0 0.038525 7.365641 1.071022 3 9 0 2.827857 10.167716 4.824085 4 8 0 2.570135 5.935748 5.052813 5 1 0 1.620775 5.751960 5.047796 6 7 0 4.947320 6.169216 1.652428 7 7 0 4.799210 8.215812 2.636145 8 7 0 4.641664 7.223416 3.555371 9 7 0 1.772577 7.738547 8.786462 10 7 0 0.083042 9.096849 16.079674 11 6 0 4.982534 7.523206 1.521555 12 6 0 4.721240 6.020701 2.946977 13 6 0 4.279622 7.532881 4.917622 14 6 0 2.760027 7.335517 5.156982 15 6 0 1.972215 8.099453 4.047709 16 6 0 1.290813 7.381741 3.062939 17 6 0 0.696512 8.072509 2.015631 18 6 0 0.723003 9.466409 1.939638 19 6 0 1.425209 10.159492 2.905083 20 6 0 2.044795 9.486549 3.924068 21 6 0 2.370028 7.855010 6.483521 22 6 0 2.086580 7.135801 7.626643 23 6 0 1.807342 5.513235 9.415739 24 6 0 1.626385 6.854465 9.786310 25 6 0 1.295742 7.315287 11.137396 26 6 0 1.197983 6.419881 12.212836 27 6 0 0.886092 6.872134 13.483827 28 6 0 0.665517 8.240859 13.701842 29 6 0 0.762030 9.145636 12.632431 30 6 0 1.074474 8.682096 11.366559 31 6 0 0.345598 8.711039 15.007991 32 1 0 5.157698 8.019527 0.576890 33 1 0 4.612141 5.091855 3.487415 34 1 0 1.257422 6.299083 3.067153 35 1 0 0.161026 9.955892 1.145375 36 1 0 2.316341 8.932923 6.594846 37 1 0 1.727674 4.634549 10.041341 38 1 0 1.370592 5.359046 12.064476 39 1 0 0.813247 6.174984 14.311102 40 1 0 0.591398 10.202945 12.803495 41 1 0 1.151585 9.373314 10.534612 42 1 0 4.564771 8.565061 5.111588 43 1 0 4.819361 6.870227 5.598512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317700 0.000000 3 F 5.680464 5.451374 0.000000 4 O 2.810608 4.930345 4.245973 0.000000 5 H 2.811195 4.574081 4.583230 0.966999 0.000000 6 N 6.769106 5.085837 5.526259 4.155495 4.771638 7 N 6.438456 5.082963 3.533163 4.000969 4.689251 8 N 5.230849 5.232696 3.683535 2.862107 3.676723 9 N 2.618082 7.916691 4.766016 4.222122 4.236413 10 N 9.345094 15.108233 11.634821 11.737540 11.629928 11 C 7.188010 4.966994 4.747922 4.561741 5.183929 12 C 5.497629 5.220717 4.930129 3.011481 3.754803 13 C 4.161453 5.728107 3.009772 2.343386 3.202826 14 C 3.332567 4.909434 2.852503 1.416426 1.953835 15 C 4.631638 3.624680 2.369091 2.459545 2.575735 16 C 5.204419 2.352917 3.636728 2.772572 2.589347 17 C 6.537028 1.350886 4.101212 4.159410 3.928517 18 C 7.283350 2.374075 3.638993 5.056612 4.925828 19 C 6.880296 3.618325 2.376985 4.874794 4.904672 20 C 5.647528 4.082064 1.373755 3.762743 3.922972 21 C 2.818086 5.913589 2.883044 2.402194 2.654337 22 C 1.786488 6.871937 4.194798 2.880721 2.963518 23 C 1.688915 8.728942 6.617321 4.449212 4.378438 24 C 2.566725 8.873491 6.086448 4.913318 4.865086 25 C 3.989146 10.144704 7.095183 6.367838 6.295464 26 C 4.666886 11.241833 8.443720 7.306374 7.208513 27 C 6.045577 12.451492 9.466914 8.648399 8.541731 28 C 6.761853 12.676621 9.338258 9.151328 9.055365 29 C 6.320073 11.719983 8.141410 8.427528 8.353512 30 C 5.016469 10.430931 6.934363 7.045766 6.986480 31 C 8.180017 14.005124 10.582791 10.571489 10.468415 32 H 8.233121 5.184367 5.299201 5.574182 6.135201 33 H 4.938156 5.650400 5.543890 2.707844 3.437848 34 H 4.888376 2.570563 4.529834 2.407919 2.086700 35 H 8.316222 2.594212 4.548600 6.101921 5.918852 36 H 3.767499 6.177172 2.218549 3.380138 3.604955 37 H 2.420892 9.527786 7.684146 5.223817 5.118156 38 H 4.364502 11.254193 8.813070 7.136869 7.032124 39 H 6.726565 13.316064 10.488281 9.426547 9.308054 40 H 7.160596 12.083331 8.286977 9.066280 9.001208 41 H 4.979020 9.738028 6.004256 6.624143 6.590865 42 H 4.804464 6.184795 2.380763 3.300806 4.072435 43 H 3.742680 6.603029 3.929282 2.496008 3.432894 6 7 8 9 10 6 N 0.000000 7 N 2.275565 0.000000 8 N 2.196806 1.361854 0.000000 9 N 7.964687 6.871294 5.988433 0.000000 10 N 15.504118 14.273995 13.459159 7.608578 0.000000 11 C 1.360757 1.324998 2.083860 7.945380 15.440861 12 C 1.322507 2.218380 1.350186 6.763520 14.263356 13 C 3.600958 2.437520 1.443112 4.614704 12.026998 14 C 4.292600 3.359733 2.473516 3.782937 11.383046 15 C 4.279537 3.161953 2.852331 4.756668 12.220146 16 C 4.102414 3.631346 3.390539 5.754834 13.184676 17 C 4.671597 4.151832 4.319258 6.863935 14.114636 18 C 5.366454 4.320252 4.795572 7.139055 14.159334 19 C 5.467789 3.903088 4.403293 6.369635 13.285348 20 C 4.958800 3.295500 3.464309 5.174213 12.319054 21 C 5.729206 4.564363 3.759429 2.382026 9.942767 22 C 6.693980 5.781856 4.807431 1.344277 8.905819 23 C 8.399927 7.887845 6.730677 2.312837 7.760382 24 C 8.812390 7.940085 6.932001 1.342636 6.856867 25 C 10.228007 9.238858 8.287988 2.435860 5.391727 26 C 11.209040 10.387840 9.351808 3.716057 4.833393 27 C 12.528754 11.609917 10.620827 4.858165 3.511790 28 C 12.954301 11.812607 10.945127 5.063483 2.593469 29 C 12.121724 10.820773 10.056814 4.218125 3.513815 30 C 10.755364 9.503221 8.710181 2.834525 4.834089 31 C 14.352971 13.158362 12.322001 6.456736 1.168884 32 H 2.150510 2.099422 3.125929 8.884540 16.347754 33 H 2.154119 3.243265 2.132849 6.568714 13.968454 34 H 3.953942 4.050170 3.542011 5.920130 13.361601 35 H 6.124103 5.173299 5.775000 8.117877 14.959189 36 H 6.244008 4.727600 4.191414 2.554484 9.745586 37 H 9.115656 8.780473 7.567125 3.348364 7.686247 38 H 11.039027 10.431201 9.304873 4.070503 5.634782 39 H 13.316629 12.504299 11.464804 5.821227 3.492613 40 H 12.632946 11.181654 10.526635 4.858497 3.495028 41 H 10.176790 8.776717 8.093981 2.472675 5.653842 42 H 4.225188 2.510927 2.056146 4.688728 11.860337 43 H 4.009909 3.253709 2.081044 4.494429 11.715174 11 12 13 14 15 11 C 0.000000 12 C 2.087492 0.000000 13 C 3.468061 2.522927 0.000000 14 C 4.265102 3.234072 1.550940 0.000000 15 C 3.971842 3.618005 2.530194 1.560363 0.000000 16 C 4.003084 3.692385 3.520749 2.558464 1.396134 17 C 4.349233 4.612566 4.642352 3.830058 2.399477 18 C 4.700472 5.373410 5.025581 4.363653 2.805898 19 C 4.638826 5.291046 4.370020 3.850665 2.418381 20 C 4.272832 4.486666 3.130243 2.580421 1.394485 21 C 5.617507 4.626018 2.490454 1.477051 2.480159 22 C 6.768215 5.484903 3.507977 2.567614 3.708163 23 C 8.742995 7.112890 5.515813 4.729200 5.960827 24 C 8.945229 7.553130 5.586058 4.790327 5.882273 25 C 10.300489 8.971787 6.901918 6.157101 7.164928 26 C 11.394895 9.921130 7.997213 7.284466 8.371959 27 C 12.660991 11.245378 9.237559 8.547673 9.577385 28 C 12.942606 11.706627 9.524994 8.844277 9.743189 29 C 11.995686 10.920100 8.630916 7.946751 8.732497 30 C 10.655518 9.553601 7.292630 6.573675 7.396687 31 C 14.310698 13.109242 10.894042 10.235424 11.097194 32 H 1.081392 3.130992 4.455311 5.214781 4.711716 33 H 3.148534 1.080153 2.848626 3.354370 4.040889 34 H 4.214713 3.477064 3.752357 2.774780 2.171118 35 H 5.413540 6.287055 6.087994 5.451070 3.892340 36 H 5.902048 5.250860 2.937290 2.194543 2.702037 37 H 9.566881 7.823865 6.416016 5.676085 6.927408 38 H 11.352660 9.736192 8.016579 7.317817 8.493547 39 H 13.519362 12.018300 10.104311 9.430519 10.506380 40 H 12.399405 11.475963 9.106000 8.449512 9.110166 41 H 9.966658 9.030762 6.687480 5.971483 6.661537 42 H 3.761426 3.344218 1.088269 2.184249 2.840770 43 H 4.132141 2.786030 1.092721 2.156919 3.467308 16 17 18 19 20 16 C 0.000000 17 C 1.388240 0.000000 18 C 2.435171 1.396221 0.000000 19 C 2.785477 2.382776 1.380413 0.000000 20 C 2.395881 2.731211 2.384429 1.369332 0.000000 21 C 3.617882 4.775983 5.094720 4.359878 3.052621 22 C 4.639086 5.856037 6.295482 5.645639 4.385980 23 C 6.642001 7.908567 8.526163 8.007645 6.782481 24 C 6.752358 7.920338 8.319171 7.636424 6.439628 25 C 8.074732 9.172735 9.463303 8.710755 7.570175 26 C 9.200782 10.342420 10.725928 10.033473 8.878356 27 C 10.441188 11.532406 11.833223 11.090861 9.978314 28 C 10.691834 11.687465 11.826018 10.992192 9.952839 29 C 9.745055 10.671098 10.697674 9.802500 8.808932 30 C 8.407605 9.378396 9.466019 8.596644 7.548465 31 C 12.055900 13.012774 13.095605 12.236991 11.240197 32 H 4.641121 4.687746 4.859740 4.891973 4.800617 33 H 4.056473 5.136400 6.054563 6.014698 5.108352 34 H 1.083181 2.136670 3.404239 3.867450 3.393257 35 H 3.402900 2.142713 1.089158 2.176278 3.389692 36 H 3.991521 4.932887 4.949171 3.989103 2.741039 37 H 7.512390 8.791751 9.486507 9.030097 7.814313 38 H 9.226339 10.430559 10.945417 10.341264 9.151889 39 H 11.322786 12.441577 12.802138 12.097440 10.971492 40 H 10.164979 10.996719 10.889591 9.933564 9.026063 41 H 7.733799 8.629730 8.606157 7.674807 6.671577 42 H 4.039308 4.979056 5.062892 4.155445 2.934216 43 H 4.375091 5.592889 6.075168 5.440044 4.164986 21 22 23 24 25 21 C 0.000000 22 C 1.379975 0.000000 23 C 3.794526 2.431370 0.000000 24 C 3.530228 2.226003 1.403198 0.000000 25 C 4.806656 3.603197 2.544254 1.465304 0.000000 26 C 6.021489 4.726025 3.002844 2.502083 1.402811 27 C 7.223046 5.984755 4.386872 3.770939 2.422795 28 C 7.426869 6.336293 5.207146 4.263419 2.798258 29 C 6.485403 5.554437 4.963277 3.754594 2.422840 30 C 5.119237 4.171613 3.792687 2.478312 1.403439 31 C 8.803277 7.745753 6.605750 5.687991 4.222843 32 H 6.533488 7.740268 9.779143 9.931815 11.266541 33 H 4.651747 5.262070 6.571871 7.190105 8.629274 34 H 3.915402 4.709198 6.420632 6.752159 8.134062 35 H 6.147292 7.325811 9.531342 9.296875 10.397157 36 H 1.084975 2.084956 4.462150 3.870590 4.928806 37 H 4.841701 3.495117 1.081579 2.236811 2.928183 38 H 6.194818 4.833618 2.688928 2.737106 2.166093 39 H 8.155800 6.872156 5.038919 4.647217 3.406684 40 H 6.972689 6.200221 5.911750 4.624600 3.407426 41 H 4.494573 3.786418 4.072113 2.670205 2.149326 42 H 2.683891 3.809163 5.953383 5.780422 6.968418 43 H 2.784290 3.413493 5.048257 5.266212 6.579757 26 27 28 29 30 26 C 0.000000 27 C 1.384640 0.000000 28 C 2.411767 1.403422 0.000000 29 C 2.792106 2.430860 1.404128 0.000000 30 C 2.418483 2.791824 2.411531 1.383807 0.000000 31 C 3.713335 2.448833 1.424585 2.450628 3.713775 32 H 12.394896 13.643759 13.874186 12.881230 11.555460 33 H 9.463250 10.815780 11.394147 10.718573 9.353386 34 H 9.146674 10.439031 10.826701 9.992137 8.636687 35 H 11.664791 12.738630 12.683088 11.531269 10.340674 36 H 6.255230 7.331475 7.328953 6.238073 4.937042 37 H 2.860659 4.191152 5.247181 5.291135 4.308771 38 H 1.084977 2.130430 3.388649 3.877007 3.408436 39 H 2.147258 1.084300 2.158903 3.412525 3.876104 40 H 3.876648 3.412331 2.159236 1.084565 2.147354 41 H 3.397257 3.876114 3.398538 2.145794 1.084372 42 H 8.146458 9.300165 9.439372 8.447543 7.163835 43 H 7.554235 8.811855 9.208528 8.432996 7.111779 31 32 33 34 35 31 C 0.000000 32 H 15.227973 0.000000 33 H 12.807246 4.164139 0.000000 34 H 12.216078 4.936951 3.590008 0.000000 35 H 13.919621 5.388823 6.996887 4.274057 0.000000 36 H 8.643730 6.717395 5.447993 4.528028 5.948831 37 H 6.572330 10.620686 7.175181 7.185479 10.483763 38 H 4.577199 12.384868 9.173059 9.047005 11.908854 39 H 2.671316 14.522574 11.522020 11.253403 13.713388 40 H 2.673201 13.232849 11.361292 10.510951 11.668677 41 H 4.593402 10.818406 8.942557 8.076203 9.459302 42 H 10.759253 4.605720 3.834494 4.500326 6.087547 43 H 10.580238 5.162563 2.768082 4.406971 7.145057 36 37 38 39 40 36 H 0.000000 37 H 5.540836 0.000000 38 H 6.601809 2.178412 0.000000 39 H 8.331033 4.630332 2.454325 0.000000 40 H 6.567778 6.318833 4.961517 4.306572 0.000000 41 H 4.131871 4.799071 4.301487 4.960409 2.479904 42 H 2.718606 6.913791 8.296021 10.218486 8.811117 43 H 3.393008 5.856237 7.482404 9.614651 8.994134 41 42 43 41 H 0.000000 42 H 6.458506 0.000000 43 H 6.639511 1.781677 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): 0.3449624 0.0570251 0.0542982 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 2809.4446822461 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-20331.chk" B after Tr= -0.004464 0.002203 -0.001086 Rot= 1.000000 -0.000033 0.000007 0.000157 Ang= -0.02 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= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2697 239. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2492 1730. Error on total polarization charges = 0.00977 SCF Done: E(RM06L) = -1754.61756826 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0065 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 0.000005097 0.000003065 0.000003326 2 9 0.000000093 -0.000002911 -0.000015116 3 9 -0.000031990 -0.000029671 -0.000026608 4 8 0.000070063 0.000036347 -0.000046589 5 1 -0.000052726 -0.000002755 0.000005966 6 7 0.000010064 0.000005894 0.000000178 7 7 0.000009083 0.000006039 0.000006647 8 7 0.000014122 -0.000007991 -0.000038054 9 7 0.000009553 0.000010663 0.000014656 10 7 0.000010115 -0.000001821 -0.000019990 11 6 -0.000021544 -0.000012924 0.000027734 12 6 -0.000001367 0.000012939 0.000022314 13 6 -0.000046819 0.000003486 -0.000007472 14 6 -0.000019367 -0.000078502 0.000045183 15 6 0.000009521 0.000061155 -0.000033217 16 6 -0.000003589 -0.000008592 -0.000003263 17 6 0.000006381 0.000034376 0.000034630 18 6 0.000007007 -0.000041638 0.000007726 19 6 -0.000023136 0.000005848 -0.000047359 20 6 0.000065457 -0.000009476 0.000088534 21 6 0.000027221 0.000007875 -0.000022818 22 6 -0.000020509 -0.000022664 0.000019628 23 6 -0.000010872 0.000008812 -0.000014515 24 6 0.000003917 0.000012179 0.000009649 25 6 -0.000001492 0.000009667 -0.000012039 26 6 -0.000001871 0.000030948 0.000004666 27 6 -0.000000901 0.000028075 -0.000032714 28 6 0.000010047 0.000003210 -0.000024557 29 6 0.000003447 -0.000030412 0.000009834 30 6 -0.000010317 -0.000026470 -0.000000736 31 6 -0.000027596 0.000013844 0.000040760 32 1 0.000008010 0.000005354 -0.000016252 33 1 -0.000004949 -0.000032762 0.000009935 34 1 -0.000001377 -0.000020164 -0.000009077 35 1 -0.000001467 0.000017527 -0.000016354 36 1 0.000001677 0.000023657 0.000008411 37 1 -0.000006211 -0.000016004 0.000016086 38 1 0.000004914 -0.000029198 -0.000008368 39 1 -0.000004422 -0.000012832 0.000019052 40 1 -0.000005672 0.000024498 0.000005015 41 1 0.000001175 0.000016157 -0.000014413 42 1 0.000001789 0.000029656 0.000008053 43 1 0.000019440 -0.000024483 0.000001527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088534 RMS 0.000023983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051911 RMS 0.000013364 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= -3.59D-07 DEPred=-3.67D-07 R= 9.80D-01 Trust test= 9.80D-01 RLast= 1.01D-02 DXMaxT set to 3.83D-01 ITU= 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00249 0.00576 0.00971 0.01106 0.01187 Eigenvalues --- 0.01357 0.01529 0.01565 0.01681 0.01773 Eigenvalues --- 0.01800 0.01809 0.01827 0.02003 0.02044 Eigenvalues --- 0.02049 0.02121 0.02126 0.02132 0.02157 Eigenvalues --- 0.02170 0.02172 0.02184 0.02203 0.02208 Eigenvalues --- 0.02213 0.02237 0.02281 0.02302 0.02314 Eigenvalues --- 0.02365 0.02446 0.02478 0.02482 0.03666 Eigenvalues --- 0.04418 0.05215 0.05500 0.07035 0.07228 Eigenvalues --- 0.08209 0.08570 0.09295 0.12581 0.13721 Eigenvalues --- 0.15801 0.15914 0.15995 0.15999 0.16001 Eigenvalues --- 0.16002 0.16004 0.16008 0.16087 0.16120 Eigenvalues --- 0.16333 0.17468 0.20681 0.22040 0.22306 Eigenvalues --- 0.22695 0.22991 0.23435 0.23618 0.23667 Eigenvalues --- 0.23979 0.24016 0.24796 0.24918 0.24969 Eigenvalues --- 0.25001 0.25172 0.25459 0.25960 0.26097 Eigenvalues --- 0.26418 0.26583 0.28256 0.32722 0.34185 Eigenvalues --- 0.34306 0.34455 0.34836 0.34990 0.35052 Eigenvalues --- 0.35141 0.35168 0.35254 0.35408 0.35465 Eigenvalues --- 0.35602 0.36132 0.36185 0.37286 0.38152 Eigenvalues --- 0.40142 0.41295 0.41447 0.42115 0.42288 Eigenvalues --- 0.43404 0.44120 0.44835 0.45148 0.45730 Eigenvalues --- 0.46017 0.46546 0.46702 0.46959 0.48533 Eigenvalues --- 0.48720 0.49313 0.50919 0.51261 0.52625 Eigenvalues --- 0.53200 0.53801 0.54754 0.55991 0.57391 Eigenvalues --- 0.58745 0.65644 1.22651 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.54132376D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27372 0.03455 -0.18925 -0.06458 -0.03350 RFO-DIIS coefs: -0.01332 -0.00761 -0.00001 Iteration 1 RMS(Cart)= 0.00160378 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37597 -0.00000 0.00004 -0.00004 0.00000 3.37597 R2 3.19159 0.00000 -0.00004 -0.00001 -0.00005 3.19153 R3 2.55281 0.00001 -0.00005 0.00005 0.00000 2.55281 R4 2.59602 -0.00005 0.00003 -0.00006 -0.00003 2.59599 R5 1.82736 0.00005 -0.00007 0.00009 0.00002 1.82738 R6 2.67666 -0.00003 0.00017 -0.00014 0.00004 2.67669 R7 2.57146 0.00000 0.00003 -0.00001 0.00002 2.57148 R8 2.49918 0.00000 -0.00001 0.00003 0.00002 2.49920 R9 2.57353 -0.00001 0.00002 -0.00001 0.00001 2.57354 R10 2.50388 -0.00001 -0.00001 -0.00001 -0.00001 2.50387 R11 2.55148 -0.00001 0.00000 -0.00003 -0.00002 2.55146 R12 2.72709 -0.00000 -0.00001 0.00002 0.00000 2.72709 R13 2.54031 0.00000 -0.00000 0.00001 0.00001 2.54032 R14 2.53721 -0.00002 0.00003 -0.00005 -0.00002 2.53720 R15 2.20887 -0.00002 0.00001 -0.00002 -0.00000 2.20887 R16 2.04353 0.00002 -0.00004 0.00006 0.00002 2.04356 R17 2.04119 0.00003 -0.00005 0.00009 0.00004 2.04123 R18 2.93085 -0.00002 -0.00003 -0.00005 -0.00008 2.93078 R19 2.05653 0.00003 -0.00005 0.00009 0.00004 2.05657 R20 2.06494 0.00002 -0.00005 0.00007 0.00002 2.06496 R21 2.94866 0.00001 -0.00016 0.00008 -0.00008 2.94858 R22 2.79122 0.00001 0.00002 0.00002 0.00004 2.79126 R23 2.63831 0.00002 -0.00004 0.00004 0.00001 2.63832 R24 2.63519 -0.00003 0.00009 -0.00007 0.00002 2.63522 R25 2.62339 -0.00000 0.00002 -0.00002 0.00000 2.62340 R26 2.04691 0.00002 -0.00002 0.00006 0.00003 2.04694 R27 2.63848 -0.00003 0.00005 -0.00008 -0.00003 2.63845 R28 2.60860 -0.00001 0.00000 0.00002 0.00002 2.60862 R29 2.05821 0.00002 -0.00004 0.00006 0.00003 2.05824 R30 2.58766 0.00005 -0.00009 0.00012 0.00003 2.58769 R31 2.60778 0.00002 -0.00002 0.00003 0.00002 2.60779 R32 2.05031 0.00002 -0.00003 0.00006 0.00003 2.05033 R33 2.65166 0.00001 -0.00003 0.00004 0.00001 2.65167 R34 2.04389 0.00002 -0.00004 0.00007 0.00002 2.04391 R35 2.76902 -0.00002 0.00001 -0.00006 -0.00005 2.76897 R36 2.65093 -0.00001 0.00001 -0.00002 -0.00002 2.65091 R37 2.65212 -0.00001 0.00001 -0.00002 -0.00002 2.65210 R38 2.61659 -0.00000 0.00001 -0.00001 0.00001 2.61660 R39 2.05031 0.00003 -0.00005 0.00009 0.00004 2.05035 R40 2.65208 -0.00000 0.00001 -0.00001 -0.00000 2.65208 R41 2.04903 0.00002 -0.00005 0.00007 0.00002 2.04905 R42 2.65342 -0.00001 0.00003 -0.00003 -0.00001 2.65341 R43 2.69208 0.00003 -0.00004 0.00006 0.00002 2.69210 R44 2.61502 0.00001 -0.00001 0.00002 0.00001 2.61503 R45 2.04953 0.00002 -0.00004 0.00006 0.00002 2.04955 R46 2.04917 0.00002 -0.00003 0.00006 0.00002 2.04919 A1 1.54885 -0.00000 -0.00001 -0.00000 -0.00001 1.54884 A2 1.89634 -0.00001 0.00002 -0.00007 -0.00005 1.89629 A3 1.78268 0.00000 -0.00003 0.00005 0.00002 1.78271 A4 1.77510 -0.00001 -0.00000 -0.00001 -0.00001 1.77509 A5 1.91575 0.00002 -0.00002 0.00006 0.00004 1.91579 A6 2.10588 -0.00000 -0.00001 0.00001 0.00001 2.10589 A7 2.25384 -0.00002 0.00002 -0.00008 -0.00005 2.25379 A8 1.95271 -0.00000 -0.00001 -0.00002 -0.00003 1.95268 A9 2.02154 0.00001 0.00002 -0.00003 -0.00001 2.02153 A10 2.14705 -0.00000 -0.00001 0.00001 -0.00000 2.14705 A11 2.11454 -0.00000 -0.00001 0.00002 0.00001 2.11455 A12 1.92956 -0.00002 0.00003 -0.00007 -0.00004 1.92952 A13 2.21879 0.00000 0.00006 -0.00001 0.00004 2.21884 A14 2.13482 0.00002 -0.00009 0.00009 -0.00000 2.13482 A15 1.94357 -0.00001 -0.00003 -0.00002 -0.00005 1.94352 A16 1.88168 0.00001 -0.00001 0.00005 0.00004 1.88173 A17 1.91159 -0.00001 0.00009 -0.00015 -0.00006 1.91153 A18 1.92828 -0.00001 0.00006 -0.00005 0.00001 1.92829 A19 1.88664 0.00001 -0.00004 0.00009 0.00005 1.88669 A20 1.91207 0.00000 -0.00006 0.00007 0.00001 1.91208 A21 1.81910 -0.00000 -0.00005 0.00002 -0.00003 1.81907 A22 1.94321 -0.00001 0.00002 -0.00008 -0.00006 1.94315 A23 1.95867 0.00004 -0.00021 0.00040 0.00019 1.95886 A24 1.89934 -0.00001 0.00019 -0.00023 -0.00004 1.89930 A25 1.93109 -0.00002 0.00010 -0.00016 -0.00006 1.93103 A26 1.91024 -0.00000 -0.00003 0.00003 -0.00000 1.91024 A27 2.08999 -0.00000 0.00013 -0.00010 0.00003 2.09002 A28 2.12204 -0.00001 -0.00004 0.00004 -0.00000 2.12204 A29 2.06486 0.00002 -0.00008 0.00006 -0.00003 2.06484 A30 2.07747 -0.00001 0.00007 -0.00007 0.00001 2.07748 A31 2.12483 0.00001 -0.00002 0.00006 0.00004 2.12488 A32 2.07954 -0.00000 -0.00005 -0.00000 -0.00005 2.07949 A33 2.06653 0.00000 -0.00001 0.00000 -0.00001 2.06652 A34 2.08699 -0.00001 0.00006 -0.00005 0.00001 2.08700 A35 2.12904 0.00001 -0.00005 0.00006 0.00001 2.12905 A36 2.06330 -0.00000 0.00000 0.00002 0.00003 2.06333 A37 2.06982 0.00001 -0.00007 0.00005 -0.00002 2.06980 A38 2.14940 -0.00001 0.00006 -0.00007 -0.00001 2.14939 A39 2.09887 0.00000 -0.00000 -0.00005 -0.00005 2.09883 A40 2.05420 0.00000 -0.00006 0.00003 -0.00003 2.05417 A41 2.09644 0.00002 0.00001 -0.00001 -0.00000 2.09644 A42 2.13089 -0.00002 0.00005 -0.00002 0.00003 2.13092 A43 2.23304 0.00005 -0.00002 0.00018 0.00016 2.23319 A44 2.04276 -0.00002 -0.00000 -0.00005 -0.00005 2.04271 A45 2.00713 -0.00003 0.00003 -0.00013 -0.00010 2.00703 A46 1.96748 0.00001 -0.00000 0.00002 0.00002 1.96750 A47 2.18604 0.00003 -0.00003 0.00009 0.00007 2.18610 A48 2.12821 -0.00003 0.00003 -0.00013 -0.00009 2.12812 A49 1.95275 -0.00000 0.00002 -0.00001 0.00001 1.95276 A50 2.09812 0.00001 0.00005 0.00001 0.00005 2.09817 A51 2.23227 -0.00000 -0.00007 0.00001 -0.00006 2.23221 A52 2.00279 0.00001 0.00000 0.00001 0.00001 2.00280 A53 2.09917 -0.00001 0.00006 -0.00004 0.00002 2.09920 A54 2.18121 0.00000 -0.00007 0.00003 -0.00004 2.18117 A55 2.11983 -0.00001 -0.00004 -0.00003 -0.00007 2.11976 A56 2.08566 0.00001 0.00001 0.00002 0.00003 2.08569 A57 2.07769 0.00000 0.00003 0.00001 0.00004 2.07773 A58 2.10706 -0.00000 -0.00001 -0.00002 -0.00003 2.10703 A59 2.10386 -0.00000 -0.00000 -0.00001 -0.00001 2.10385 A60 2.07225 0.00001 0.00002 0.00003 0.00004 2.07230 A61 2.09041 0.00001 -0.00002 0.00003 0.00001 2.09042 A62 2.10072 -0.00000 -0.00000 -0.00001 -0.00001 2.10071 A63 2.09206 -0.00000 0.00002 -0.00002 0.00000 2.09206 A64 2.09361 -0.00001 0.00003 -0.00002 0.00001 2.09362 A65 2.09395 0.00000 -0.00003 0.00002 -0.00001 2.09393 A66 2.09562 0.00000 -0.00000 0.00000 0.00000 2.09563 A67 2.09022 0.00000 -0.00002 0.00001 -0.00001 2.09021 A68 2.09120 -0.00000 0.00002 -0.00002 0.00000 2.09121 A69 2.10176 0.00000 0.00000 0.00001 0.00001 2.10177 A70 2.10738 -0.00000 -0.00000 -0.00001 -0.00001 2.10736 A71 2.07637 0.00000 0.00000 0.00002 0.00003 2.07640 A72 2.09944 -0.00000 -0.00000 -0.00002 -0.00002 2.09942 A73 3.14162 0.00000 -0.00000 0.00001 0.00001 3.14163 A74 3.14153 0.00001 -0.00002 0.00061 0.00059 3.14212 D1 -0.01472 0.00000 0.00014 -0.00004 0.00011 -0.01461 D2 3.06965 -0.00000 0.00018 -0.00026 -0.00008 3.06957 D3 0.00546 -0.00000 -0.00020 0.00009 -0.00011 0.00535 D4 3.13792 -0.00000 -0.00030 0.00001 -0.00029 3.13762 D5 -2.98169 0.00000 0.00082 -0.00030 0.00053 -2.98116 D6 -0.93693 -0.00001 0.00102 -0.00059 0.00043 -0.93650 D7 1.21115 0.00000 0.00085 -0.00033 0.00052 1.21168 D8 0.00310 0.00001 0.00005 0.00013 0.00018 0.00328 D9 3.13441 -0.00000 0.00004 -0.00009 -0.00005 3.13436 D10 -0.01163 -0.00000 -0.00003 -0.00007 -0.00010 -0.01173 D11 3.13391 -0.00000 0.00003 -0.00013 -0.00009 3.13381 D12 -0.01330 0.00000 0.00003 0.00008 0.00011 -0.01320 D13 -3.03348 0.00001 0.00005 0.00012 0.00017 -3.03332 D14 0.00633 -0.00001 -0.00005 -0.00013 -0.00018 0.00614 D15 -3.12519 0.00000 -0.00004 0.00008 0.00004 -3.12515 D16 0.01659 0.00000 -0.00000 -0.00001 -0.00001 0.01658 D17 -3.12873 0.00000 -0.00006 0.00005 -0.00001 -3.12874 D18 3.02346 -0.00000 -0.00002 -0.00004 -0.00007 3.02339 D19 -0.12186 -0.00000 -0.00008 0.00001 -0.00007 -0.12193 D20 1.72688 -0.00000 -0.00000 -0.00008 -0.00009 1.72679 D21 -0.39110 0.00000 -0.00005 -0.00005 -0.00010 -0.39120 D22 -2.47048 -0.00000 -0.00002 -0.00008 -0.00010 -2.47058 D23 -1.26723 -0.00000 0.00002 -0.00004 -0.00002 -1.26726 D24 2.89797 0.00000 -0.00003 -0.00001 -0.00004 2.89793 D25 0.81859 0.00000 0.00000 -0.00004 -0.00004 0.81856 D26 0.02008 -0.00000 -0.00004 -0.00003 -0.00007 0.02001 D27 -3.06645 0.00000 -0.00007 0.00017 0.00010 -3.06635 D28 -0.01621 0.00000 -0.00012 0.00010 -0.00001 -0.01622 D29 3.13104 0.00000 0.00005 0.00012 0.00017 3.13121 D30 1.18797 -0.00002 0.00005 -0.00024 -0.00019 1.18778 D31 -0.88692 -0.00001 -0.00004 -0.00005 -0.00009 -0.88701 D32 -2.98634 0.00001 -0.00018 0.00016 -0.00002 -2.98636 D33 -3.00463 -0.00002 0.00006 -0.00022 -0.00016 -3.00479 D34 1.20367 -0.00000 -0.00003 -0.00003 -0.00005 1.20361 D35 -0.89576 0.00002 -0.00017 0.00018 0.00001 -0.89574 D36 -0.91262 -0.00001 -0.00001 -0.00011 -0.00012 -0.91274 D37 -2.98751 0.00001 -0.00010 0.00008 -0.00001 -2.98752 D38 1.19625 0.00002 -0.00024 0.00029 0.00006 1.19631 D39 -0.08379 0.00001 0.00001 0.00003 0.00003 -0.08376 D40 -3.10298 0.00001 0.00000 0.00004 0.00005 -3.10293 D41 1.91158 0.00000 0.00006 -0.00013 -0.00006 1.91151 D42 -1.10761 -0.00000 0.00006 -0.00011 -0.00005 -1.10766 D43 -2.25935 -0.00002 0.00028 -0.00044 -0.00017 -2.25952 D44 1.00464 -0.00003 0.00028 -0.00043 -0.00015 1.00449 D45 0.20847 0.00000 -0.00008 0.00013 0.00006 0.20853 D46 -2.95873 0.00000 -0.00014 0.00007 -0.00008 -2.95880 D47 -1.81529 -0.00001 0.00006 -0.00003 0.00002 -1.81526 D48 1.30070 -0.00001 -0.00001 -0.00010 -0.00011 1.30059 D49 2.37500 0.00001 -0.00021 0.00033 0.00011 2.37512 D50 -0.79219 0.00001 -0.00028 0.00026 -0.00002 -0.79221 D51 -3.04085 0.00000 -0.00013 0.00009 -0.00003 -3.04089 D52 0.04472 -0.00000 -0.00001 -0.00001 -0.00002 0.04470 D53 -0.01768 0.00000 -0.00012 0.00008 -0.00005 -0.01772 D54 3.06789 -0.00000 -0.00001 -0.00003 -0.00003 3.06786 D55 -0.01051 -0.00001 0.00025 -0.00023 0.00002 -0.01049 D56 3.06923 -0.00000 0.00025 -0.00022 0.00003 3.06926 D57 -3.03140 -0.00001 0.00023 -0.00020 0.00003 -3.03137 D58 0.04833 -0.00000 0.00023 -0.00019 0.00004 0.04837 D59 -3.13966 -0.00001 0.00007 -0.00025 -0.00017 -3.13983 D60 -0.03630 0.00000 -0.00008 0.00011 0.00003 -0.03628 D61 0.05648 -0.00000 -0.00004 -0.00015 -0.00019 0.05629 D62 -3.12335 0.00000 -0.00019 0.00020 0.00001 -3.12334 D63 -3.12008 0.00000 0.00003 0.00017 0.00021 -3.11988 D64 0.05948 0.00000 0.00014 0.00004 0.00018 0.05966 D65 0.06019 -0.00000 0.00019 -0.00018 0.00000 0.06019 D66 -3.04343 -0.00001 0.00029 -0.00032 -0.00003 -3.04346 D67 -0.02944 0.00000 -0.00009 0.00008 -0.00001 -0.02945 D68 3.07232 0.00000 -0.00020 0.00022 0.00002 3.07234 D69 3.05384 0.00000 -0.00013 0.00013 -0.00000 3.05383 D70 -0.02444 0.00000 -0.00012 0.00011 -0.00001 -0.02445 D71 0.03377 0.00001 -0.00022 0.00024 0.00002 0.03379 D72 3.11316 0.00000 -0.00019 0.00001 -0.00018 3.11298 D73 -3.08266 0.00001 -0.00016 0.00031 0.00015 -3.08251 D74 -0.00327 0.00000 -0.00012 0.00007 -0.00005 -0.00332 D75 0.00477 0.00000 0.00023 -0.00013 0.00010 0.00486 D76 3.14040 -0.00000 0.00005 -0.00015 -0.00009 3.14030 D77 -3.12682 0.00000 0.00034 -0.00004 0.00030 -3.12653 D78 0.00881 -0.00000 0.00016 -0.00006 0.00010 0.00891 D79 -3.08951 0.00001 0.00237 0.00020 0.00257 -3.08694 D80 0.04914 0.00001 0.00230 0.00024 0.00254 0.05168 D81 0.05835 0.00001 0.00256 0.00022 0.00277 0.06113 D82 -3.08619 0.00001 0.00249 0.00026 0.00275 -3.08344 D83 3.14028 0.00000 -0.00002 0.00001 -0.00001 3.14027 D84 0.00406 0.00000 0.00017 0.00002 0.00018 0.00424 D85 0.00162 -0.00000 0.00005 -0.00003 0.00001 0.00164 D86 -3.13460 0.00000 0.00024 -0.00003 0.00021 -3.13439 D87 -3.14043 0.00000 0.00001 -0.00000 0.00001 -3.14042 D88 0.00155 -0.00000 0.00004 -0.00003 0.00001 0.00156 D89 -0.00172 0.00000 -0.00006 0.00004 -0.00002 -0.00173 D90 3.14026 0.00000 -0.00003 0.00001 -0.00001 3.14025 D91 -0.00061 0.00000 -0.00002 0.00001 -0.00001 -0.00062 D92 -3.14027 0.00000 0.00004 0.00002 0.00006 -3.14021 D93 3.13570 -0.00000 -0.00020 0.00000 -0.00020 3.13550 D94 -0.00396 -0.00000 -0.00015 0.00002 -0.00013 -0.00409 D95 -0.00033 -0.00000 -0.00000 0.00000 -0.00000 -0.00033 D96 -3.14057 -0.00000 0.00003 -0.00001 0.00002 -3.14055 D97 3.13934 -0.00000 -0.00006 -0.00001 -0.00007 3.13928 D98 -0.00090 -0.00000 -0.00002 -0.00002 -0.00005 -0.00094 D99 0.00023 0.00000 -0.00001 0.00001 -0.00000 0.00023 D100 -3.14130 -0.00000 -0.00003 -0.00001 -0.00004 -3.14134 D101 3.14047 0.00000 -0.00004 0.00002 -0.00002 3.14045 D102 -0.00105 -0.00000 -0.00006 0.00000 -0.00006 -0.00112 D103 0.00080 -0.00000 0.00004 -0.00003 0.00001 0.00081 D104 -3.14118 0.00000 0.00001 -0.00000 0.00001 -3.14117 D105 -3.14086 0.00000 0.00006 -0.00001 0.00005 -3.14081 D106 0.00034 0.00000 0.00003 0.00002 0.00005 0.00039 Item Value Threshold Converged? Maximum Force 0.000052 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.009455 0.000006 NO RMS Displacement 0.001604 0.000004 NO Predicted change in Energy=-1.222636D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176036 5.357397 7.775217 2 9 0 0.039163 7.367120 1.070468 3 9 0 2.828531 10.167385 4.824803 4 8 0 2.569656 5.935470 5.052238 5 1 0 1.620226 5.752000 5.046608 6 7 0 4.946927 6.168787 1.652415 7 7 0 4.799297 8.215310 2.636343 8 7 0 4.641543 7.222829 3.555452 9 7 0 1.772602 7.738380 8.786460 10 7 0 0.083753 9.097192 16.079746 11 6 0 4.982313 7.522795 1.521656 12 6 0 4.720837 6.020158 2.946959 13 6 0 4.279517 7.532191 4.917732 14 6 0 2.759888 7.335175 5.156910 15 6 0 1.972452 8.099585 4.047753 16 6 0 1.291012 7.382340 3.062664 17 6 0 0.697010 8.073570 2.015487 18 6 0 0.723859 9.467472 1.939904 19 6 0 1.426122 10.160135 2.905624 20 6 0 2.045405 9.486708 3.924495 21 6 0 2.369974 7.854569 6.483536 22 6 0 2.086263 7.135432 7.626649 23 6 0 1.806576 5.513076 9.415828 24 6 0 1.626177 6.854398 9.786352 25 6 0 1.295638 7.315339 11.137393 26 6 0 1.200663 6.420323 12.213396 27 6 0 0.888840 6.872649 13.484382 28 6 0 0.665538 8.241027 13.701796 29 6 0 0.759263 9.145405 12.631805 30 6 0 1.071670 8.681802 11.365939 31 6 0 0.345698 8.711261 15.007959 32 1 0 5.157579 8.019174 0.577027 33 1 0 4.611538 5.091276 3.487332 34 1 0 1.257326 6.299674 3.066502 35 1 0 0.162106 9.957315 1.145684 36 1 0 2.316700 8.932501 6.595009 37 1 0 1.726372 4.634465 10.041486 38 1 0 1.375596 5.359783 12.065494 39 1 0 0.818202 6.175817 14.312128 40 1 0 0.586485 10.202452 12.802410 41 1 0 1.146646 9.372729 10.533541 42 1 0 4.564930 8.564278 5.111916 43 1 0 4.819071 6.869252 5.598505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318392 0.000000 3 F 5.680376 5.451338 0.000000 4 O 2.811355 4.930265 4.245921 0.000000 5 H 2.812462 4.573627 4.583102 0.967010 0.000000 6 N 6.769408 5.085353 5.526340 4.155076 4.770869 7 N 6.438726 5.082349 3.533252 4.000690 4.688685 8 N 5.231155 5.232386 3.683568 2.861884 3.676308 9 N 2.618101 7.917018 4.765478 4.222581 4.237383 10 N 9.344995 15.108724 11.634125 11.738063 11.631044 11 C 7.188266 4.966139 4.747990 4.561308 5.183110 12 C 5.497939 5.220497 4.930173 3.011138 3.754227 13 C 4.161680 5.727939 3.009691 2.343338 3.202735 14 C 3.332870 4.909416 2.852441 1.416446 1.953826 15 C 4.631957 3.624684 2.369066 2.459479 2.575448 16 C 5.204980 2.352913 3.636698 2.772503 2.588904 17 C 6.537553 1.350887 4.101182 4.159343 3.928067 18 C 7.283709 2.374069 3.638979 5.056543 4.925426 19 C 6.880523 3.618340 2.376984 4.874773 4.904400 20 C 5.647684 4.082049 1.373740 3.762703 3.922749 21 C 2.818141 5.913678 2.882844 2.402379 2.654746 22 C 1.786488 6.872249 4.194525 2.881175 2.964403 23 C 1.688887 8.729619 6.616985 4.449901 4.379713 24 C 2.566714 8.874014 6.085927 4.913900 4.866260 25 C 3.989093 10.145165 7.094555 6.368380 6.296590 26 C 4.666755 11.243235 8.442851 7.306942 7.210099 27 C 6.045447 12.452779 9.466044 8.648959 8.543231 28 C 6.761750 12.677007 9.337580 9.151836 9.056432 29 C 6.320024 11.719444 8.140983 8.427992 8.354141 30 C 5.016432 10.430301 6.933973 7.046213 6.987031 31 C 8.179921 14.005511 10.582128 10.572009 10.469487 32 H 8.233382 5.183323 5.299327 5.573749 6.134337 33 H 4.938466 5.650426 5.543899 2.707560 3.437418 34 H 4.889162 2.570508 4.529844 2.407904 2.086256 35 H 8.316602 2.594201 4.548612 6.101860 5.918445 36 H 3.767499 6.177228 2.218228 3.380285 3.605303 37 H 2.420910 9.528548 7.683862 5.224589 5.119468 38 H 4.364309 11.256378 8.812018 7.137433 7.034091 39 H 6.726421 13.317945 10.487296 9.427137 9.309819 40 H 7.160580 12.082099 8.286749 9.066712 9.001534 41 H 4.979045 9.736464 6.004157 6.624529 6.590932 42 H 4.804588 6.184582 2.380644 3.300805 4.072401 43 H 3.742915 6.602917 3.929191 2.496042 3.432994 6 7 8 9 10 6 N 0.000000 7 N 2.275559 0.000000 8 N 2.196773 1.361861 0.000000 9 N 7.964582 6.871120 5.988328 0.000000 10 N 15.503996 14.273722 13.458998 7.608587 0.000000 11 C 1.360767 1.324991 2.083850 7.945194 15.440616 12 C 1.322517 2.218407 1.350173 6.763442 14.263267 13 C 3.600917 2.437531 1.443113 4.614563 12.026812 14 C 4.292445 3.359625 2.473442 3.782981 11.383091 15 C 4.279384 3.161728 2.852211 4.756654 12.220117 16 C 4.102100 3.630930 3.390331 5.755045 13.184939 17 C 4.671382 4.151423 4.319096 6.864061 14.114789 18 C 5.366402 4.319969 4.795483 7.138975 14.159166 19 C 5.467856 3.902968 4.403291 6.369394 13.284928 20 C 4.958807 3.295407 3.464285 5.173952 12.318683 21 C 5.729073 4.564279 3.759362 2.381976 9.942744 22 C 6.693973 5.781855 4.807467 1.344281 8.905807 23 C 8.400139 7.887957 6.730847 2.312841 7.760272 24 C 8.812399 7.939987 6.931976 1.342627 6.856822 25 C 10.227966 9.238692 8.287911 2.435845 5.391708 26 C 11.208572 10.387111 9.351132 3.715948 4.833402 27 C 12.528325 11.609236 10.620219 4.858085 3.511790 28 C 12.954229 11.812403 10.945028 5.063474 2.593480 29 C 12.122038 10.821100 10.057266 4.218205 3.513820 30 C 10.755716 9.503613 8.710701 2.834619 4.834098 31 C 14.352911 13.158168 12.321917 6.456749 1.168882 32 H 2.150527 2.099432 3.125935 8.884352 16.347480 33 H 2.154167 3.243305 2.132852 6.568674 13.968432 34 H 3.953471 4.049723 3.541781 5.920583 13.362181 35 H 6.124069 5.173025 5.774924 8.117810 14.959016 36 H 6.243832 4.727439 4.191274 2.554296 9.745431 37 H 9.116064 8.780744 7.567462 3.348360 7.686008 38 H 11.038166 10.429988 9.303665 4.070307 5.634829 39 H 13.315959 12.503304 11.463868 5.821124 3.492609 40 H 12.633538 11.182371 10.527482 4.858639 3.495035 41 H 10.177513 8.777654 8.095066 2.472895 5.653853 42 H 4.225215 2.511009 2.056194 4.688441 11.859943 43 H 4.009816 3.253716 2.081009 4.494376 11.715091 11 12 13 14 15 11 C 0.000000 12 C 2.087529 0.000000 13 C 3.468047 2.522886 0.000000 14 C 4.264909 3.233956 1.550901 0.000000 15 C 3.971538 3.617925 2.530088 1.560323 0.000000 16 C 4.002516 3.692239 3.520639 2.558454 1.396138 17 C 4.348682 4.612517 4.642248 3.830043 2.399486 18 C 4.700120 5.373449 5.025482 4.363626 2.805909 19 C 4.638687 5.291149 4.369957 3.850664 2.418429 20 C 4.272706 4.486700 3.130161 2.580392 1.394498 21 C 5.617353 4.625905 2.490387 1.477072 2.480141 22 C 6.768168 5.484917 3.507992 2.567739 3.708240 23 C 8.743125 7.113108 5.515898 4.729401 5.961021 24 C 8.945144 7.553156 5.585971 4.790426 5.882339 25 C 10.300340 8.971772 6.901792 6.157159 7.164923 26 C 11.394280 9.920615 7.996393 7.284376 8.372174 27 C 12.660412 11.244920 9.236838 8.547605 9.577555 28 C 12.942419 11.706589 9.524866 8.844317 9.743130 29 C 11.995934 10.920507 8.631429 7.946918 8.732212 30 C 10.655813 9.554056 7.293234 6.573852 7.396367 31 C 14.310522 13.109218 10.893935 10.235483 11.097144 32 H 1.081403 3.131036 4.455318 5.214604 4.711415 33 H 3.148593 1.080172 2.848569 3.354278 4.040887 34 H 4.214036 3.476827 3.752304 2.774844 2.171160 35 H 5.413190 6.287115 6.087909 5.451057 3.892366 36 H 5.901837 5.250703 2.937137 2.194538 2.701994 37 H 9.567189 7.824275 6.416246 5.676361 6.927658 38 H 11.351633 9.735215 8.015149 7.317580 8.493935 39 H 13.518519 12.017565 10.103224 9.430392 10.506692 40 H 12.399971 11.476687 9.106971 8.449771 9.109719 41 H 9.967380 9.031655 6.688779 5.971795 6.660953 42 H 3.761498 3.344232 1.088288 2.184238 2.840656 43 H 4.132126 2.785912 1.092730 2.156925 3.467245 16 17 18 19 20 16 C 0.000000 17 C 1.388242 0.000000 18 C 2.435165 1.396208 0.000000 19 C 2.785509 2.382793 1.380424 0.000000 20 C 2.395877 2.731197 2.384419 1.369348 0.000000 21 C 3.617945 4.776006 5.094678 4.359811 3.052526 22 C 4.639327 5.856216 6.295525 5.645591 4.385900 23 C 6.642488 7.909002 8.526369 8.007662 6.782443 24 C 6.752706 7.920611 8.319200 7.636252 6.439424 25 C 8.075008 9.172919 9.463214 8.710448 7.569867 26 C 9.201605 10.343318 10.726467 10.033526 8.878186 27 C 10.441922 11.533194 11.833651 11.090823 9.978095 28 C 10.692039 11.687551 11.825806 10.991760 9.952456 29 C 9.744723 10.670470 10.696810 9.801683 8.808400 30 C 8.407205 9.377701 9.465115 8.595816 7.547922 31 C 12.056108 13.012856 13.095379 12.236547 11.239818 32 H 4.640505 4.687088 4.859307 4.891813 4.800501 33 H 4.056503 5.136529 6.054723 6.014864 5.108421 34 H 1.083197 2.136655 3.404226 3.867497 3.393288 35 H 3.402901 2.142702 1.089173 2.176295 3.389701 36 H 3.991553 4.932867 4.949075 3.988957 2.740874 37 H 7.512943 8.792251 9.486760 9.030155 7.814321 38 H 9.227613 10.432055 10.946481 10.341622 9.151832 39 H 11.323855 12.442811 12.802962 12.097632 10.971370 40 H 10.164253 10.995548 10.888210 9.932430 9.025415 41 H 7.732819 8.628281 8.604553 7.673541 6.670851 42 H 4.039177 4.978902 5.062731 4.155310 2.934084 43 H 4.375037 5.592833 6.075102 5.440001 4.164925 21 22 23 24 25 21 C 0.000000 22 C 1.379984 0.000000 23 C 3.794514 2.431342 0.000000 24 C 3.530179 2.225977 1.403202 0.000000 25 C 4.806594 3.603162 2.544209 1.465276 0.000000 26 C 6.021265 4.725877 3.002768 2.502004 1.402803 27 C 7.222864 5.984639 4.386777 3.770865 2.422770 28 C 7.426824 6.336261 5.207034 4.263363 2.798229 29 C 6.485512 5.554504 4.963184 3.754579 2.422831 30 C 5.119352 4.171685 3.792605 2.478302 1.403431 31 C 8.803261 7.745744 6.605641 5.687948 4.222827 32 H 6.533352 7.740229 9.779271 9.931725 11.266379 33 H 4.651627 5.262084 6.572122 7.190176 8.629315 34 H 3.915585 4.709625 6.421397 6.752788 8.134637 35 H 6.147267 7.325866 9.531570 9.296921 10.397075 36 H 1.084990 2.084908 4.462031 3.870401 4.928594 37 H 4.841724 3.495110 1.081590 2.236791 2.928076 38 H 6.194433 4.833355 2.688861 2.736997 2.166094 39 H 8.155554 6.872007 5.038836 4.647144 3.406670 40 H 6.972915 6.200359 5.911667 4.624611 3.407433 41 H 4.494872 3.786608 4.072065 2.670250 2.149346 42 H 2.683815 3.809104 5.953319 5.780165 6.968105 43 H 2.784279 3.413570 5.048395 5.266199 6.579730 26 27 28 29 30 26 C 0.000000 27 C 1.384643 0.000000 28 C 2.411774 1.403421 0.000000 29 C 2.792127 2.430863 1.404124 0.000000 30 C 2.418493 2.791820 2.411525 1.383814 0.000000 31 C 3.713347 2.448833 1.424598 2.450638 3.713787 32 H 12.394296 13.643183 13.873975 12.881430 11.555706 33 H 9.462802 10.815395 11.394170 10.719020 9.353876 34 H 9.147865 10.440129 10.827213 9.992061 8.636531 35 H 11.665468 12.739182 12.682864 11.530255 10.339626 36 H 6.254826 7.331114 7.328772 6.238097 4.937077 37 H 2.860569 4.190998 5.246954 5.290901 4.308567 38 H 1.084998 2.130478 3.388691 3.877049 3.408454 39 H 2.147263 1.084311 2.158913 3.412538 3.876111 40 H 3.876680 3.412344 2.159244 1.084576 2.147377 41 H 3.397283 3.876122 3.398537 2.145800 1.084384 42 H 8.145296 9.299109 9.439056 8.448050 7.164460 43 H 7.553224 8.811003 9.208524 8.433874 7.112781 31 32 33 34 35 31 C 0.000000 32 H 15.227770 0.000000 33 H 12.807284 4.164207 0.000000 34 H 12.216596 4.936207 3.589995 0.000000 35 H 13.919376 5.388367 6.997077 4.274036 0.000000 36 H 8.643583 6.717206 5.447839 4.528180 5.948753 37 H 6.572091 10.620989 7.175639 7.186328 10.484033 38 H 4.577247 12.383886 9.172147 9.048715 11.910168 39 H 2.671314 14.521748 11.521365 11.254878 13.714425 40 H 2.673215 13.233351 11.362035 10.510452 11.667024 41 H 4.593417 10.819050 8.943454 8.075431 9.457427 42 H 10.758959 4.605820 3.834473 4.500266 6.087397 43 H 10.580259 5.162572 2.767909 4.406981 7.145003 36 37 38 39 40 36 H 0.000000 37 H 5.540741 0.000000 38 H 6.601227 2.178472 0.000000 39 H 8.330591 4.630219 2.454376 0.000000 40 H 6.567971 6.318585 4.961570 4.306592 0.000000 41 H 4.132174 4.798890 4.301515 4.960428 2.479917 42 H 2.718399 6.913863 8.294148 10.216977 8.812226 43 H 3.392916 5.856547 7.480506 9.613274 8.995624 41 42 43 41 H 0.000000 42 H 6.460052 0.000000 43 H 6.641436 1.781704 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): 0.3449749 0.0570268 0.0542967 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 2809.4482376689 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-20331.chk" B after Tr= -0.002503 0.001289 -0.000594 Rot= 1.000000 -0.000021 0.000006 0.000093 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 921. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1727 552. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 921. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2160 417. Error on total polarization charges = 0.00977 SCF Done: E(RM06L) = -1754.61756837 A.U. after 10 cycles NFock= 10 Conv=0.12D-08 -V/T= 2.0065 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 -0.000001580 0.000011592 -0.000030928 2 9 -0.000008660 -0.000002770 -0.000011154 3 9 -0.000024398 -0.000016644 -0.000023500 4 8 0.000045801 0.000048280 -0.000005367 5 1 -0.000040086 -0.000006167 0.000019435 6 7 -0.000008466 0.000001670 -0.000006177 7 7 -0.000012368 0.000001247 0.000011438 8 7 0.000019904 0.000009064 -0.000022566 9 7 -0.000001086 0.000002955 0.000014908 10 7 -0.000011639 -0.000004001 -0.000020713 11 6 0.000010245 -0.000027171 0.000026998 12 6 0.000006286 0.000014962 0.000005967 13 6 -0.000016693 0.000010548 -0.000005673 14 6 -0.000022327 -0.000090202 0.000043117 15 6 -0.000006478 0.000079359 -0.000045371 16 6 -0.000008781 -0.000018129 -0.000001669 17 6 0.000022682 0.000027779 0.000029038 18 6 0.000002995 -0.000026389 0.000002320 19 6 -0.000023349 -0.000004905 -0.000039473 20 6 0.000053329 -0.000018864 0.000075086 21 6 0.000024520 -0.000004563 -0.000017763 22 6 -0.000001335 -0.000015541 0.000002454 23 6 -0.000006578 0.000004299 0.000006616 24 6 0.000000058 0.000008302 -0.000003669 25 6 -0.000002240 0.000004730 -0.000008316 26 6 -0.000003151 0.000025050 0.000013171 27 6 -0.000002401 0.000016639 -0.000028137 28 6 -0.000010513 0.000002568 -0.000018058 29 6 0.000000619 -0.000026182 0.000004469 30 6 -0.000004158 -0.000012190 0.000002263 31 6 0.000016088 0.000016586 0.000038327 32 1 0.000005054 0.000001464 -0.000009614 33 1 -0.000002104 -0.000021102 0.000000741 34 1 0.000001622 -0.000008611 -0.000009221 35 1 0.000004166 0.000014204 -0.000010233 36 1 -0.000000748 0.000012124 0.000002962 37 1 -0.000002236 -0.000008943 0.000010465 38 1 0.000001643 -0.000018109 -0.000006267 39 1 -0.000005086 -0.000007713 0.000014081 40 1 -0.000004736 0.000017525 0.000003006 41 1 0.000001195 0.000009588 -0.000009837 42 1 0.000000969 0.000016900 0.000004079 43 1 0.000014021 -0.000019241 0.000002766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090202 RMS 0.000021011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044085 RMS 0.000010204 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= -1.09D-07 DEPred=-1.22D-07 R= 8.88D-01 Trust test= 8.88D-01 RLast= 5.53D-03 DXMaxT set to 3.83D-01 ITU= 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00181 0.00577 0.00974 0.01113 0.01186 Eigenvalues --- 0.01353 0.01527 0.01577 0.01681 0.01774 Eigenvalues --- 0.01801 0.01826 0.01998 0.02025 0.02049 Eigenvalues --- 0.02058 0.02121 0.02127 0.02132 0.02170 Eigenvalues --- 0.02172 0.02182 0.02202 0.02207 0.02212 Eigenvalues --- 0.02233 0.02272 0.02278 0.02308 0.02357 Eigenvalues --- 0.02370 0.02446 0.02478 0.02482 0.03633 Eigenvalues --- 0.04952 0.05206 0.05505 0.07077 0.07195 Eigenvalues --- 0.08287 0.08560 0.09296 0.12579 0.13796 Eigenvalues --- 0.15801 0.15922 0.15996 0.15999 0.16002 Eigenvalues --- 0.16003 0.16004 0.16009 0.16106 0.16180 Eigenvalues --- 0.16397 0.17417 0.20866 0.22049 0.22611 Eigenvalues --- 0.22963 0.23263 0.23461 0.23660 0.23871 Eigenvalues --- 0.23959 0.23973 0.24740 0.24927 0.24966 Eigenvalues --- 0.25011 0.25093 0.25405 0.25738 0.26102 Eigenvalues --- 0.26523 0.27629 0.30035 0.32915 0.34179 Eigenvalues --- 0.34355 0.34760 0.34872 0.34982 0.35060 Eigenvalues --- 0.35141 0.35192 0.35351 0.35439 0.35601 Eigenvalues --- 0.35731 0.36116 0.36762 0.37652 0.38478 Eigenvalues --- 0.40453 0.41427 0.41678 0.42097 0.42290 Eigenvalues --- 0.43414 0.44165 0.44948 0.45175 0.45681 Eigenvalues --- 0.45875 0.46576 0.46716 0.46821 0.48581 Eigenvalues --- 0.48883 0.50012 0.50948 0.51405 0.52175 Eigenvalues --- 0.53233 0.53804 0.54797 0.55690 0.56154 Eigenvalues --- 0.59043 0.66346 1.22625 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.40326094D-07. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.17216 0.11125 -0.25907 -0.06015 0.02506 RFO-DIIS coefs: 0.01366 -0.00238 -0.00054 0.00000 Iteration 1 RMS(Cart)= 0.00102590 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37597 -0.00001 -0.00004 -0.00001 -0.00004 3.37593 R2 3.19153 0.00002 -0.00008 0.00007 -0.00000 3.19153 R3 2.55281 0.00001 0.00001 0.00000 0.00002 2.55282 R4 2.59599 -0.00004 0.00004 -0.00012 -0.00008 2.59592 R5 1.82738 0.00004 -0.00002 0.00007 0.00005 1.82743 R6 2.67669 -0.00004 0.00002 -0.00006 -0.00003 2.67666 R7 2.57148 -0.00001 0.00001 -0.00001 -0.00000 2.57148 R8 2.49920 -0.00001 0.00005 -0.00004 0.00001 2.49921 R9 2.57354 -0.00002 0.00003 -0.00004 -0.00001 2.57354 R10 2.50387 0.00000 0.00000 -0.00001 -0.00000 2.50387 R11 2.55146 0.00000 -0.00003 0.00002 -0.00001 2.55145 R12 2.72709 0.00000 0.00003 -0.00002 0.00002 2.72710 R13 2.54032 0.00000 0.00002 -0.00001 0.00001 2.54033 R14 2.53720 -0.00001 -0.00000 -0.00001 -0.00001 2.53719 R15 2.20887 -0.00002 0.00001 -0.00001 -0.00001 2.20886 R16 2.04356 0.00001 0.00001 0.00002 0.00003 2.04358 R17 2.04123 0.00002 -0.00000 0.00004 0.00004 2.04127 R18 2.93078 0.00001 0.00001 -0.00002 -0.00002 2.93076 R19 2.05657 0.00002 -0.00001 0.00006 0.00005 2.05661 R20 2.06496 0.00002 -0.00001 0.00004 0.00003 2.06499 R21 2.94858 0.00004 -0.00009 0.00015 0.00006 2.94864 R22 2.79126 -0.00002 -0.00000 -0.00004 -0.00004 2.79122 R23 2.63832 0.00002 -0.00001 0.00003 0.00002 2.63834 R24 2.63522 -0.00003 0.00003 -0.00006 -0.00002 2.63520 R25 2.62340 -0.00000 0.00000 -0.00001 -0.00000 2.62339 R26 2.04694 0.00001 0.00001 0.00002 0.00002 2.04697 R27 2.63845 -0.00002 -0.00002 -0.00001 -0.00004 2.63841 R28 2.60862 -0.00001 0.00006 -0.00006 -0.00000 2.60862 R29 2.05824 0.00001 0.00000 0.00003 0.00003 2.05827 R30 2.58769 0.00003 0.00001 0.00004 0.00006 2.58775 R31 2.60779 -0.00001 -0.00001 0.00001 -0.00000 2.60779 R32 2.05033 0.00001 0.00000 0.00003 0.00003 2.05036 R33 2.65167 0.00001 0.00002 -0.00001 0.00001 2.65168 R34 2.04391 0.00001 -0.00000 0.00003 0.00003 2.04394 R35 2.76897 -0.00001 -0.00002 -0.00001 -0.00004 2.76893 R36 2.65091 -0.00000 -0.00000 -0.00000 -0.00001 2.65090 R37 2.65210 -0.00001 -0.00002 0.00000 -0.00002 2.65208 R38 2.61660 -0.00001 0.00002 -0.00003 -0.00000 2.61659 R39 2.05035 0.00002 -0.00000 0.00005 0.00005 2.05040 R40 2.65208 -0.00000 -0.00001 0.00000 -0.00001 2.65208 R41 2.04905 0.00002 -0.00001 0.00004 0.00003 2.04908 R42 2.65341 -0.00001 0.00001 -0.00002 -0.00002 2.65339 R43 2.69210 0.00002 0.00000 0.00003 0.00003 2.69214 R44 2.61503 0.00001 0.00002 -0.00000 0.00002 2.61505 R45 2.04955 0.00002 -0.00001 0.00004 0.00003 2.04958 R46 2.04919 0.00001 0.00000 0.00002 0.00003 2.04922 A1 1.54884 -0.00001 0.00001 -0.00002 -0.00002 1.54883 A2 1.89629 -0.00001 -0.00001 -0.00002 -0.00003 1.89626 A3 1.78271 -0.00001 0.00005 -0.00005 -0.00001 1.78270 A4 1.77509 -0.00001 0.00008 -0.00011 -0.00002 1.77507 A5 1.91579 0.00001 -0.00004 0.00007 0.00003 1.91582 A6 2.10589 -0.00000 0.00006 -0.00005 0.00001 2.10590 A7 2.25379 -0.00001 -0.00002 -0.00003 -0.00005 2.25374 A8 1.95268 -0.00001 -0.00002 -0.00002 -0.00004 1.95264 A9 2.02153 0.00001 -0.00009 0.00011 0.00002 2.02155 A10 2.14705 -0.00001 0.00003 -0.00005 -0.00002 2.14703 A11 2.11455 -0.00000 0.00006 -0.00005 0.00000 2.11456 A12 1.92952 -0.00000 0.00000 -0.00002 -0.00002 1.92950 A13 2.21884 -0.00001 0.00005 -0.00006 -0.00001 2.21883 A14 2.13482 0.00001 -0.00005 0.00008 0.00002 2.13485 A15 1.94352 0.00001 0.00002 0.00001 0.00003 1.94355 A16 1.88173 -0.00000 -0.00002 0.00005 0.00002 1.88175 A17 1.91153 -0.00001 0.00002 -0.00011 -0.00009 1.91144 A18 1.92829 -0.00001 0.00003 -0.00004 -0.00001 1.92828 A19 1.88669 0.00000 -0.00000 0.00004 0.00004 1.88673 A20 1.91208 0.00000 -0.00004 0.00005 0.00001 1.91209 A21 1.81907 0.00001 -0.00001 0.00006 0.00005 1.81912 A22 1.94315 0.00001 -0.00004 0.00010 0.00005 1.94320 A23 1.95886 -0.00001 -0.00007 0.00010 0.00002 1.95889 A24 1.89930 -0.00001 0.00010 -0.00018 -0.00008 1.89922 A25 1.93103 -0.00001 0.00001 -0.00009 -0.00009 1.93095 A26 1.91024 0.00001 0.00002 0.00001 0.00003 1.91027 A27 2.09002 -0.00001 0.00002 -0.00003 -0.00001 2.09001 A28 2.12204 -0.00000 0.00005 -0.00007 -0.00002 2.12202 A29 2.06484 0.00001 -0.00006 0.00008 0.00002 2.06485 A30 2.07748 -0.00001 0.00002 -0.00004 -0.00001 2.07747 A31 2.12488 0.00001 0.00001 0.00005 0.00006 2.12493 A32 2.07949 -0.00000 -0.00003 -0.00002 -0.00005 2.07945 A33 2.06652 0.00000 -0.00001 0.00001 -0.00000 2.06652 A34 2.08700 -0.00001 0.00002 -0.00003 -0.00001 2.08699 A35 2.12905 0.00001 -0.00001 0.00003 0.00002 2.12906 A36 2.06333 -0.00001 0.00006 -0.00006 -0.00000 2.06332 A37 2.06980 0.00001 -0.00007 0.00010 0.00003 2.06984 A38 2.14939 -0.00001 0.00001 -0.00003 -0.00003 2.14936 A39 2.09883 0.00001 -0.00012 0.00013 0.00001 2.09884 A40 2.05417 0.00001 -0.00005 0.00006 0.00002 2.05418 A41 2.09644 0.00001 -0.00005 0.00006 0.00001 2.09645 A42 2.13092 -0.00002 0.00010 -0.00013 -0.00003 2.13089 A43 2.23319 -0.00003 -0.00001 -0.00003 -0.00004 2.23315 A44 2.04271 0.00002 -0.00000 0.00004 0.00004 2.04275 A45 2.00703 0.00001 0.00001 -0.00001 -0.00000 2.00703 A46 1.96750 0.00001 0.00001 0.00004 0.00004 1.96754 A47 2.18610 -0.00002 -0.00002 -0.00003 -0.00005 2.18606 A48 2.12812 0.00001 0.00001 -0.00001 0.00000 2.12812 A49 1.95276 -0.00000 0.00002 -0.00002 0.00000 1.95276 A50 2.09817 0.00000 0.00002 0.00002 0.00004 2.09821 A51 2.23221 -0.00000 -0.00004 0.00000 -0.00004 2.23217 A52 2.00280 0.00000 -0.00001 0.00003 0.00001 2.00281 A53 2.09920 -0.00001 0.00004 -0.00004 0.00001 2.09920 A54 2.18117 0.00000 -0.00003 0.00001 -0.00002 2.18115 A55 2.11976 -0.00000 -0.00003 -0.00001 -0.00004 2.11972 A56 2.08569 0.00000 0.00001 0.00002 0.00003 2.08572 A57 2.07773 -0.00000 0.00002 -0.00001 0.00002 2.07775 A58 2.10703 0.00000 -0.00002 0.00000 -0.00002 2.10701 A59 2.10385 -0.00000 -0.00000 -0.00002 -0.00002 2.10382 A60 2.07230 0.00000 0.00002 0.00002 0.00004 2.07234 A61 2.09042 0.00000 -0.00001 0.00002 0.00001 2.09043 A62 2.10071 -0.00000 -0.00000 -0.00000 -0.00000 2.10070 A63 2.09206 -0.00000 0.00001 -0.00001 -0.00001 2.09205 A64 2.09362 -0.00001 0.00002 -0.00002 -0.00000 2.09362 A65 2.09393 0.00000 -0.00002 0.00001 -0.00000 2.09393 A66 2.09563 0.00000 -0.00000 0.00001 0.00001 2.09563 A67 2.09021 0.00000 -0.00001 0.00001 0.00000 2.09021 A68 2.09121 -0.00000 0.00001 -0.00001 -0.00001 2.09120 A69 2.10177 -0.00000 0.00001 -0.00000 0.00001 2.10177 A70 2.10736 -0.00000 -0.00000 -0.00000 -0.00001 2.10736 A71 2.07640 0.00000 0.00002 0.00001 0.00002 2.07642 A72 2.09942 0.00000 -0.00001 -0.00000 -0.00001 2.09941 A73 3.14163 0.00000 0.00002 -0.00001 0.00001 3.14164 A74 3.14212 -0.00002 0.00002 -0.00074 -0.00071 3.14141 D1 -0.01461 -0.00000 -0.00006 0.00006 -0.00000 -0.01461 D2 3.06957 -0.00000 -0.00001 0.00001 -0.00000 3.06957 D3 0.00535 0.00000 0.00006 -0.00007 -0.00001 0.00534 D4 3.13762 0.00000 -0.00018 0.00003 -0.00014 3.13748 D5 -2.98116 -0.00001 0.00037 -0.00062 -0.00026 -2.98142 D6 -0.93650 -0.00002 0.00046 -0.00076 -0.00030 -0.93680 D7 1.21168 -0.00001 0.00040 -0.00060 -0.00020 1.21148 D8 0.00328 -0.00001 -0.00003 -0.00004 -0.00008 0.00321 D9 3.13436 -0.00000 -0.00001 -0.00003 -0.00003 3.13433 D10 -0.01173 0.00000 0.00001 0.00005 0.00006 -0.01167 D11 3.13381 0.00000 0.00002 -0.00004 -0.00002 3.13380 D12 -0.01320 -0.00000 -0.00003 0.00001 -0.00002 -0.01322 D13 -3.03332 -0.00000 -0.00003 0.00007 0.00004 -3.03328 D14 0.00614 0.00001 0.00004 0.00002 0.00006 0.00621 D15 -3.12515 0.00000 0.00002 0.00001 0.00002 -3.12513 D16 0.01658 -0.00000 0.00001 -0.00003 -0.00002 0.01656 D17 -3.12874 0.00000 -0.00000 0.00005 0.00005 -3.12869 D18 3.02339 -0.00000 0.00002 -0.00011 -0.00009 3.02330 D19 -0.12193 0.00000 0.00001 -0.00003 -0.00002 -0.12195 D20 1.72679 -0.00000 -0.00000 -0.00009 -0.00009 1.72670 D21 -0.39120 -0.00000 -0.00003 -0.00007 -0.00011 -0.39131 D22 -2.47058 0.00000 0.00002 -0.00010 -0.00008 -2.47066 D23 -1.26726 -0.00000 -0.00000 -0.00001 -0.00002 -1.26727 D24 2.89793 0.00000 -0.00003 -0.00000 -0.00004 2.89790 D25 0.81856 0.00000 0.00001 -0.00003 -0.00001 0.81854 D26 0.02001 0.00000 0.00005 -0.00004 0.00001 0.02002 D27 -3.06635 0.00000 -0.00000 0.00002 0.00001 -3.06633 D28 -0.01622 0.00000 0.00000 -0.00002 -0.00001 -0.01624 D29 3.13121 0.00000 0.00006 0.00006 0.00012 3.13133 D30 1.18778 0.00000 -0.00005 -0.00007 -0.00012 1.18766 D31 -0.88701 -0.00001 -0.00005 -0.00012 -0.00017 -0.88718 D32 -2.98636 -0.00000 -0.00014 0.00003 -0.00011 -2.98647 D33 -3.00479 0.00001 -0.00005 -0.00003 -0.00008 -3.00487 D34 1.20361 -0.00000 -0.00005 -0.00009 -0.00013 1.20348 D35 -0.89574 -0.00000 -0.00014 0.00007 -0.00007 -0.89581 D36 -0.91274 0.00001 -0.00008 0.00003 -0.00005 -0.91278 D37 -2.98752 0.00000 -0.00008 -0.00002 -0.00010 -2.98762 D38 1.19631 0.00000 -0.00017 0.00014 -0.00003 1.19628 D39 -0.08376 -0.00001 0.00005 -0.00014 -0.00009 -0.08384 D40 -3.10293 -0.00001 -0.00003 -0.00001 -0.00004 -3.10297 D41 1.91151 0.00000 0.00008 -0.00012 -0.00004 1.91147 D42 -1.10766 0.00000 -0.00000 0.00001 0.00000 -1.10766 D43 -2.25952 -0.00001 0.00016 -0.00034 -0.00018 -2.25970 D44 1.00449 -0.00001 0.00008 -0.00021 -0.00013 1.00436 D45 0.20853 -0.00001 -0.00008 -0.00017 -0.00025 0.20828 D46 -2.95880 -0.00000 -0.00016 -0.00002 -0.00018 -2.95898 D47 -1.81526 -0.00001 -0.00003 -0.00024 -0.00027 -1.81553 D48 1.30059 -0.00001 -0.00011 -0.00009 -0.00021 1.30039 D49 2.37512 0.00000 -0.00017 0.00003 -0.00014 2.37498 D50 -0.79221 0.00001 -0.00025 0.00019 -0.00007 -0.79228 D51 -3.04089 0.00000 -0.00009 0.00013 0.00004 -3.04085 D52 0.04470 -0.00000 0.00002 -0.00002 -0.00000 0.04470 D53 -0.01772 0.00000 -0.00001 -0.00000 -0.00001 -0.01773 D54 3.06786 -0.00000 0.00010 -0.00015 -0.00005 3.06781 D55 -0.01049 -0.00000 0.00006 -0.00008 -0.00002 -0.01051 D56 3.06926 -0.00000 0.00014 -0.00022 -0.00007 3.06918 D57 -3.03137 -0.00000 -0.00003 0.00006 0.00003 -3.03135 D58 0.04837 -0.00000 0.00006 -0.00008 -0.00002 0.04835 D59 -3.13983 -0.00000 -0.00006 -0.00001 -0.00007 -3.13990 D60 -0.03628 0.00000 -0.00004 0.00008 0.00004 -0.03624 D61 0.05629 0.00000 -0.00017 0.00014 -0.00003 0.05627 D62 -3.12334 0.00000 -0.00015 0.00023 0.00008 -3.12326 D63 -3.11988 -0.00000 0.00006 0.00001 0.00007 -3.11981 D64 0.05966 -0.00000 0.00011 -0.00010 0.00001 0.05967 D65 0.06019 -0.00000 0.00004 -0.00008 -0.00004 0.06015 D66 -3.04346 -0.00000 0.00010 -0.00019 -0.00009 -3.04355 D67 -0.02945 0.00000 0.00001 -0.00000 0.00001 -0.02944 D68 3.07234 0.00000 -0.00005 0.00012 0.00007 3.07241 D69 3.05383 0.00000 0.00003 -0.00006 -0.00003 3.05381 D70 -0.02445 0.00000 -0.00006 0.00009 0.00002 -0.02443 D71 0.03379 -0.00000 -0.00017 0.00018 0.00000 0.03379 D72 3.11298 0.00000 -0.00011 0.00012 0.00000 3.11298 D73 -3.08251 -0.00000 -0.00009 0.00003 -0.00006 -3.08257 D74 -0.00332 -0.00000 -0.00003 -0.00003 -0.00006 -0.00338 D75 0.00486 -0.00000 -0.00005 0.00006 0.00001 0.00488 D76 3.14030 -0.00000 -0.00011 -0.00002 -0.00013 3.14017 D77 -3.12653 -0.00000 0.00021 -0.00005 0.00016 -3.12637 D78 0.00891 -0.00000 0.00015 -0.00013 0.00002 0.00893 D79 -3.08694 0.00000 0.00174 0.00006 0.00180 -3.08514 D80 0.05168 0.00001 0.00170 0.00009 0.00179 0.05347 D81 0.06113 0.00001 0.00180 0.00014 0.00195 0.06307 D82 -3.08344 0.00001 0.00176 0.00018 0.00194 -3.08150 D83 3.14027 0.00000 -0.00002 0.00002 0.00000 3.14027 D84 0.00424 0.00000 0.00011 0.00001 0.00013 0.00437 D85 0.00164 -0.00000 0.00002 -0.00002 0.00001 0.00164 D86 -3.13439 0.00000 0.00016 -0.00002 0.00013 -3.13425 D87 -3.14042 -0.00000 0.00001 -0.00001 -0.00000 -3.14042 D88 0.00156 -0.00000 0.00003 -0.00003 -0.00000 0.00156 D89 -0.00173 0.00000 -0.00003 0.00002 -0.00001 -0.00174 D90 3.14025 -0.00000 -0.00001 0.00000 -0.00001 3.14024 D91 -0.00062 -0.00000 -0.00001 -0.00001 -0.00002 -0.00064 D92 -3.14021 0.00000 0.00003 0.00002 0.00005 -3.14017 D93 3.13550 -0.00000 -0.00014 -0.00001 -0.00014 3.13536 D94 -0.00409 0.00000 -0.00010 0.00002 -0.00007 -0.00417 D95 -0.00033 0.00000 0.00000 0.00003 0.00004 -0.00029 D96 -3.14055 0.00000 0.00002 0.00005 0.00008 -3.14047 D97 3.13928 0.00000 -0.00004 0.00001 -0.00003 3.13925 D98 -0.00094 0.00000 -0.00002 0.00002 0.00001 -0.00094 D99 0.00023 -0.00000 -0.00001 -0.00003 -0.00004 0.00019 D100 -3.14134 -0.00000 -0.00003 -0.00002 -0.00005 -3.14138 D101 3.14045 -0.00000 -0.00003 -0.00005 -0.00008 3.14038 D102 -0.00112 -0.00000 -0.00005 -0.00003 -0.00009 -0.00120 D103 0.00081 0.00000 0.00002 -0.00000 0.00002 0.00083 D104 -3.14117 0.00000 0.00000 0.00002 0.00002 -3.14115 D105 -3.14081 -0.00000 0.00004 -0.00001 0.00003 -3.14078 D106 0.00039 0.00000 0.00002 0.00001 0.00003 0.00043 Item Value Threshold Converged? Maximum Force 0.000044 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.006195 0.000006 NO RMS Displacement 0.001026 0.000004 NO Predicted change in Energy=-6.742504D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175294 5.357513 7.774987 2 9 0 0.039377 7.367876 1.070294 3 9 0 2.829012 10.167391 4.824956 4 8 0 2.569348 5.935542 5.052296 5 1 0 1.619856 5.752260 5.046949 6 7 0 4.946619 6.168074 1.652563 7 7 0 4.799245 8.214772 2.636193 8 7 0 4.641475 7.222435 3.555448 9 7 0 1.772819 7.738562 8.786510 10 7 0 0.083414 9.096832 16.079786 11 6 0 4.982160 7.522059 1.521614 12 6 0 4.720629 6.019661 2.947156 13 6 0 4.279485 7.531997 4.917701 14 6 0 2.759847 7.335194 5.156942 15 6 0 1.972565 8.099828 4.047785 16 6 0 1.291043 7.382751 3.062612 17 6 0 0.697243 8.074156 2.015439 18 6 0 0.724396 9.468034 1.939891 19 6 0 1.426729 10.160519 2.905685 20 6 0 2.045810 9.486931 3.924612 21 6 0 2.370185 7.854689 6.483578 22 6 0 2.086212 7.135580 7.626640 23 6 0 1.805941 5.513163 9.415623 24 6 0 1.626089 6.854523 9.786298 25 6 0 1.295624 7.315406 11.137355 26 6 0 1.202441 6.420538 12.213631 27 6 0 0.890660 6.872778 13.484656 28 6 0 0.665621 8.240905 13.701838 29 6 0 0.757531 9.145124 12.631565 30 6 0 1.069915 8.681616 11.365650 31 6 0 0.345907 8.711053 15.008083 32 1 0 5.157434 8.018273 0.576885 33 1 0 4.611251 5.090850 3.487673 34 1 0 1.257150 6.300080 3.066327 35 1 0 0.162857 9.958053 1.145607 36 1 0 2.317287 8.932649 6.595124 37 1 0 1.725269 4.634521 10.041200 38 1 0 1.378874 5.360197 12.065902 39 1 0 0.821451 6.176064 14.312645 40 1 0 0.583368 10.201989 12.801988 41 1 0 1.143514 9.372448 10.533032 42 1 0 4.565032 8.564089 5.111800 43 1 0 4.819021 6.869023 5.598482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318238 0.000000 3 F 5.680225 5.451315 0.000000 4 O 2.811128 4.930382 4.245899 0.000000 5 H 2.811855 4.574048 4.583091 0.967034 0.000000 6 N 6.769145 5.085232 5.526561 4.154958 4.770965 7 N 6.438653 5.081891 3.533444 4.000611 4.688734 8 N 5.231108 5.232250 3.683672 2.861881 3.676435 9 N 2.618121 7.917210 4.765361 4.222522 4.237110 10 N 9.344952 15.108807 11.634243 11.737936 11.630576 11 C 7.188076 4.965739 4.748252 4.561186 5.183172 12 C 5.497738 5.220576 4.930316 3.011097 3.754388 13 C 4.161740 5.727826 3.009614 2.343364 3.202779 14 C 3.332729 4.909452 2.852427 1.416427 1.953806 15 C 4.631784 3.624696 2.369033 2.459537 2.575617 16 C 5.204803 2.352917 3.636678 2.772602 2.589250 17 C 6.537368 1.350895 4.101153 4.159441 3.928418 18 C 7.283531 2.374051 3.638971 5.056621 4.925711 19 C 6.880357 3.618323 2.376982 4.874828 4.904595 20 C 5.647499 4.082070 1.373700 3.762728 3.922861 21 C 2.818085 5.913822 2.882732 2.402365 2.654638 22 C 1.786466 6.872348 4.194409 2.881104 2.964096 23 C 1.688885 8.729559 6.616852 4.449698 4.379167 24 C 2.566717 8.874115 6.085807 4.913760 4.865845 25 C 3.989070 10.145276 7.094468 6.368229 6.296157 26 C 4.666692 11.243848 8.442580 7.306734 7.209865 27 C 6.045381 12.453360 9.465838 8.648763 8.542961 28 C 6.761702 12.677155 9.337593 9.151690 9.055993 29 C 6.319999 11.719101 8.141204 8.427895 8.353533 30 C 5.016411 10.429874 6.934164 7.046109 6.986382 31 C 8.179887 14.005714 10.582193 10.571889 10.469077 32 H 8.233194 5.182758 5.299657 5.573623 6.134391 33 H 4.938224 5.650716 5.544003 2.707567 3.437623 34 H 4.889060 2.570467 4.529859 2.408075 2.086751 35 H 8.316463 2.594213 4.548606 6.101968 5.918784 36 H 3.767470 6.177470 2.218096 3.380311 3.605291 37 H 2.420942 9.528411 7.683756 5.224394 5.118886 38 H 4.364200 11.257371 8.811545 7.137150 7.034023 39 H 6.726358 13.318856 10.487003 9.426932 9.309682 40 H 7.160580 12.081422 8.287168 9.066665 9.000834 41 H 4.979064 9.735545 6.004579 6.624484 6.590126 42 H 4.804741 6.184355 2.380467 3.300841 4.072425 43 H 3.743144 6.602903 3.929085 2.496144 3.433075 6 7 8 9 10 6 N 0.000000 7 N 2.275570 0.000000 8 N 2.196761 1.361856 0.000000 9 N 7.964461 6.871130 5.988287 0.000000 10 N 15.503971 14.274007 13.459135 7.608604 0.000000 11 C 1.360767 1.324989 2.083824 7.945153 15.440790 12 C 1.322524 2.218420 1.350167 6.763302 14.263194 13 C 3.600900 2.437542 1.443122 4.614512 12.026963 14 C 4.292414 3.359610 2.473464 3.782947 11.383109 15 C 4.279457 3.161633 2.852243 4.756672 12.220145 16 C 4.102063 3.630644 3.390278 5.755147 13.184963 17 C 4.671405 4.151088 4.319030 6.864174 14.114833 18 C 5.366513 4.319711 4.795440 7.139079 14.159282 19 C 5.468049 3.902874 4.403308 6.369439 13.285061 20 C 4.959003 3.295424 3.464346 5.173912 12.318742 21 C 5.728996 4.564249 3.759315 2.381979 9.942808 22 C 6.693847 5.781848 4.807444 1.344284 8.905806 23 C 8.399873 7.887916 6.730788 2.312851 7.760209 24 C 8.812195 7.939975 6.931912 1.342621 6.856805 25 C 10.227776 9.238721 8.287863 2.435826 5.391711 26 C 11.207977 10.386702 9.350622 3.715868 4.833417 27 C 12.527803 11.608925 10.619795 4.858021 3.511802 28 C 12.954095 11.812536 10.945041 5.063466 2.593494 29 C 12.122284 10.821667 10.057716 4.218255 3.513829 30 C 10.755965 9.504171 8.711171 2.834676 4.834115 31 C 14.352812 13.158350 12.321962 6.456763 1.168877 32 H 2.150526 2.099443 3.125925 8.884357 16.347749 33 H 2.154185 3.243339 2.132877 6.568466 13.968196 34 H 3.953269 4.049383 3.541700 5.920781 13.362245 35 H 6.124160 5.172715 5.774856 8.117975 14.959201 36 H 6.243810 4.727431 4.191218 2.554302 9.745560 37 H 9.115817 8.780755 7.567466 3.348370 7.685858 38 H 11.037169 10.429139 9.302705 4.070163 5.634884 39 H 13.315207 12.502748 11.463192 5.821054 3.492616 40 H 12.634085 11.183293 10.528270 4.858738 3.495037 41 H 10.178130 8.778647 8.095984 2.473044 5.653871 42 H 4.225259 2.511077 2.056237 4.688436 11.860245 43 H 4.009723 3.253703 2.080964 4.494326 11.715239 11 12 13 14 15 11 C 0.000000 12 C 2.087527 0.000000 13 C 3.468034 2.522859 0.000000 14 C 4.264881 3.233953 1.550892 0.000000 15 C 3.971526 3.618056 2.530032 1.560355 0.000000 16 C 4.002303 3.692344 3.520570 2.558489 1.396151 17 C 4.348470 4.612665 4.642146 3.830071 2.399487 18 C 4.700035 5.373615 5.025361 4.363655 2.805910 19 C 4.638773 5.291333 4.369846 3.850691 2.418425 20 C 4.272853 4.486874 3.130063 2.580399 1.394486 21 C 5.617308 4.625819 2.490286 1.477049 2.480178 22 C 6.768104 5.484797 3.507983 2.567691 3.708220 23 C 8.742963 7.112876 5.515923 4.729280 5.960896 24 C 8.945045 7.552949 5.585939 4.790343 5.882293 25 C 10.300278 8.971565 6.901770 6.157083 7.164885 26 C 11.393808 9.919975 7.995882 7.284158 8.372224 27 C 12.660028 11.244349 9.236418 8.547427 9.577615 28 C 12.942453 11.706417 9.524894 8.844282 9.743138 29 C 11.996368 10.920734 8.631919 7.947018 8.732138 30 C 10.656232 9.554306 7.293764 6.573946 7.396242 31 C 14.310604 13.109071 10.893989 10.235481 11.097195 32 H 1.081417 3.131044 4.455328 5.214590 4.711389 33 H 3.148609 1.080191 2.848552 3.354286 4.041081 34 H 4.213677 3.476856 3.752295 2.774930 2.171214 35 H 5.413052 6.287273 6.087780 5.451106 3.892388 36 H 5.901849 5.250640 2.936970 2.194559 2.702103 37 H 9.567056 7.824082 6.416356 5.676263 6.927520 38 H 11.350741 9.734154 8.014177 7.317200 8.494012 39 H 13.517902 12.016755 10.102550 9.430157 10.506821 40 H 12.400735 11.477217 9.107805 8.449988 9.109612 41 H 9.968189 9.032300 6.689806 5.972041 6.660729 42 H 3.761550 3.344250 1.088313 2.184242 2.840519 43 H 4.132060 2.785790 1.092747 2.156958 3.467254 16 17 18 19 20 16 C 0.000000 17 C 1.388240 0.000000 18 C 2.435158 1.396188 0.000000 19 C 2.785503 2.382771 1.380422 0.000000 20 C 2.395890 2.731210 2.384452 1.369378 0.000000 21 C 3.618050 4.776104 5.094762 4.359849 3.052497 22 C 4.639368 5.856256 6.295554 5.645581 4.385829 23 C 6.642381 7.908895 8.526271 8.007559 6.782297 24 C 6.752721 7.920639 8.319230 7.636242 6.439340 25 C 8.075025 9.172956 9.463268 8.710467 7.569806 26 C 9.201893 10.343732 10.726858 10.033723 8.878168 27 C 10.442192 11.533588 11.834043 11.091043 9.978106 28 C 10.692086 11.687631 11.825932 10.991865 9.952469 29 C 9.744509 10.670180 10.696600 9.801611 8.808378 30 C 8.406924 9.377331 9.464817 8.595665 7.547844 31 C 12.056199 13.012989 13.095568 12.236713 11.239883 32 H 4.640227 4.686775 4.859159 4.891901 4.800670 33 H 4.056756 5.136832 6.054999 6.015101 5.108613 34 H 1.083208 2.136635 3.404206 3.867500 3.393325 35 H 3.402924 2.142719 1.089189 2.176291 3.389740 36 H 3.991741 4.933059 4.949256 3.989075 2.740905 37 H 7.512790 8.792086 9.486612 9.030025 7.814171 38 H 9.228091 10.432737 10.947089 10.341902 9.151794 39 H 11.324304 12.443451 12.803575 12.097974 10.971423 40 H 10.163874 10.995012 10.887778 9.932259 9.025400 41 H 7.732259 8.627520 8.603886 7.673179 6.670716 42 H 4.039026 4.978682 5.062470 4.155054 2.933859 43 H 4.375064 5.592816 6.075039 5.439922 4.164850 21 22 23 24 25 21 C 0.000000 22 C 1.379981 0.000000 23 C 3.794469 2.431305 0.000000 24 C 3.530151 2.225945 1.403208 0.000000 25 C 4.806573 3.603122 2.544183 1.465256 0.000000 26 C 6.021122 4.725761 3.002730 2.501952 1.402798 27 C 7.222758 5.984543 4.386722 3.770814 2.422754 28 C 7.426841 6.336233 5.206971 4.263332 2.798218 29 C 6.485647 5.554541 4.963123 3.754569 2.422823 30 C 5.119485 4.171724 3.792549 2.478296 1.403421 31 C 8.803308 7.745739 6.605589 5.687935 4.222834 32 H 6.533341 7.740194 9.779129 9.931667 11.266372 33 H 4.651520 5.261919 6.571811 7.189883 8.629002 34 H 3.915772 4.709763 6.421368 6.752891 8.134732 35 H 6.147388 7.325943 9.531523 9.297015 10.397200 36 H 1.085006 2.084917 4.462014 3.870395 4.928603 37 H 4.841701 3.495093 1.081604 2.236788 2.928019 38 H 6.194152 4.833152 2.688822 2.736918 2.166096 39 H 8.155406 6.871896 5.038798 4.647103 3.406671 40 H 6.973151 6.200454 5.911619 4.624628 3.407444 41 H 4.495151 3.786736 4.072038 2.670288 2.149364 42 H 2.683725 3.809148 5.953454 5.780219 6.968181 43 H 2.784193 3.413609 5.048522 5.266197 6.579719 26 27 28 29 30 26 C 0.000000 27 C 1.384642 0.000000 28 C 2.411778 1.403418 0.000000 29 C 2.792128 2.430852 1.404116 0.000000 30 C 2.418493 2.791812 2.411525 1.383822 0.000000 31 C 3.713364 2.448844 1.424617 2.450651 3.713808 32 H 12.393893 13.642877 13.874088 12.881935 11.556180 33 H 9.462050 10.814700 11.393858 10.719098 9.353993 34 H 9.148261 10.440493 10.827317 9.991881 8.636292 35 H 11.666014 12.739731 12.683071 11.530035 10.339309 36 H 6.254694 7.331029 7.328839 6.238317 4.937294 37 H 2.860535 4.190914 5.246821 5.290751 4.308437 38 H 1.085023 2.130521 3.388731 3.877075 3.408465 39 H 2.147273 1.084328 2.158920 3.412540 3.876120 40 H 3.876698 3.412346 2.159246 1.084593 2.147401 41 H 3.397302 3.876128 3.398544 2.145810 1.084398 42 H 8.144804 9.298723 9.439205 8.448759 7.165214 43 H 7.552548 8.810436 9.208538 8.434489 7.113474 31 32 33 34 35 31 C 0.000000 32 H 15.227942 0.000000 33 H 12.806985 4.164230 0.000000 34 H 12.216738 4.935760 3.590232 0.000000 35 H 13.919653 5.388135 6.997368 4.274039 0.000000 36 H 8.643687 6.717271 5.447747 4.528435 5.948971 37 H 6.571962 10.620866 7.175364 7.186243 10.483926 38 H 4.577301 12.383069 9.170977 9.049340 11.910995 39 H 2.671319 14.521212 11.520429 11.255439 13.715250 40 H 2.673225 13.234192 11.362396 10.510089 11.666514 41 H 4.593441 10.819898 8.943957 8.074902 9.456657 42 H 10.759137 4.605900 3.834490 4.500198 6.087115 43 H 10.580285 5.162532 2.767775 4.407089 7.144933 36 37 38 39 40 36 H 0.000000 37 H 5.540742 0.000000 38 H 6.600942 2.178534 0.000000 39 H 8.330451 4.630171 2.454428 0.000000 40 H 6.568322 6.318432 4.961613 4.306604 0.000000 41 H 4.132588 4.798780 4.301540 4.960451 2.479932 42 H 2.718169 6.914097 8.293133 10.216291 8.813362 43 H 3.392716 5.856795 7.479217 9.612357 8.996662 41 42 43 41 H 0.000000 42 H 6.461422 0.000000 43 H 6.642761 1.781746 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): 0.3449943 0.0570277 0.0542959 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 2809.4613824969 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-20331.chk" B after Tr= -0.001641 0.000890 -0.000481 Rot= 1.000000 -0.000015 0.000005 0.000061 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2351. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 1727 552. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2351. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2794 1236. Error on total polarization charges = 0.00977 SCF Done: E(RM06L) = -1754.61756843 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0065 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 -0.000000031 0.000006486 -0.000018448 2 9 -0.000009169 -0.000002438 -0.000006808 3 9 -0.000013383 -0.000000280 -0.000010772 4 8 0.000016766 0.000047711 -0.000013797 5 1 -0.000018812 -0.000005459 0.000010399 6 7 0.000000987 0.000002121 0.000000130 7 7 -0.000005901 -0.000004942 0.000011128 8 7 0.000009994 0.000013844 -0.000004529 9 7 -0.000003697 -0.000002886 0.000008758 10 7 0.000012280 0.000001759 -0.000007180 11 6 0.000006224 -0.000022482 0.000005562 12 6 -0.000000508 0.000005839 -0.000001827 13 6 0.000008100 0.000005887 -0.000002874 14 6 -0.000010335 -0.000069253 0.000035756 15 6 -0.000012982 0.000058384 -0.000046724 16 6 -0.000007394 -0.000021612 0.000003119 17 6 0.000023865 0.000012392 0.000019815 18 6 0.000000480 -0.000004114 -0.000002216 19 6 -0.000014067 -0.000011260 -0.000020936 20 6 0.000032348 -0.000018301 0.000039953 21 6 0.000010643 0.000005996 -0.000005461 22 6 0.000002121 -0.000003944 -0.000006748 23 6 -0.000008169 0.000000273 0.000021734 24 6 0.000001145 -0.000000229 -0.000010422 25 6 -0.000002058 0.000000040 -0.000003212 26 6 -0.000007119 0.000011918 0.000013625 27 6 0.000001401 0.000003118 -0.000014435 28 6 0.000008455 0.000007303 -0.000001382 29 6 0.000002718 -0.000012300 -0.000000126 30 6 -0.000003939 0.000002187 0.000002398 31 6 -0.000030447 0.000003592 0.000008304 32 1 0.000002904 -0.000001832 -0.000001479 33 1 -0.000000207 -0.000008192 -0.000004187 34 1 0.000004389 -0.000001108 -0.000000511 35 1 0.000008128 0.000006929 -0.000002550 36 1 0.000000613 -0.000000609 -0.000000545 37 1 -0.000000710 -0.000000082 0.000004077 38 1 -0.000002329 -0.000003773 -0.000002851 39 1 -0.000003690 -0.000000481 0.000005499 40 1 -0.000001554 0.000007472 0.000000361 41 1 0.000000122 0.000002255 -0.000003527 42 1 -0.000002519 -0.000000415 0.000000746 43 1 0.000005339 -0.000009517 0.000002181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069253 RMS 0.000014277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041870 RMS 0.000006709 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= -5.91D-08 DEPred=-6.74D-08 R= 8.76D-01 Trust test= 8.76D-01 RLast= 3.93D-03 DXMaxT set to 3.83D-01 ITU= 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00173 0.00589 0.00972 0.01113 0.01177 Eigenvalues --- 0.01234 0.01522 0.01580 0.01681 0.01780 Eigenvalues --- 0.01801 0.01826 0.02005 0.02040 0.02049 Eigenvalues --- 0.02116 0.02123 0.02127 0.02170 0.02172 Eigenvalues --- 0.02181 0.02192 0.02205 0.02207 0.02213 Eigenvalues --- 0.02231 0.02279 0.02294 0.02316 0.02359 Eigenvalues --- 0.02445 0.02479 0.02482 0.03149 0.03567 Eigenvalues --- 0.05021 0.05225 0.05514 0.06982 0.07282 Eigenvalues --- 0.08349 0.08552 0.09305 0.12620 0.13569 Eigenvalues --- 0.15786 0.15930 0.15991 0.15999 0.16000 Eigenvalues --- 0.16003 0.16005 0.16018 0.16044 0.16147 Eigenvalues --- 0.16502 0.17393 0.20621 0.22058 0.22651 Eigenvalues --- 0.22974 0.23349 0.23465 0.23548 0.23770 Eigenvalues --- 0.23986 0.24013 0.24683 0.24934 0.24970 Eigenvalues --- 0.25008 0.25041 0.25606 0.25934 0.26107 Eigenvalues --- 0.26518 0.28128 0.30498 0.32870 0.34136 Eigenvalues --- 0.34349 0.34711 0.34844 0.35050 0.35081 Eigenvalues --- 0.35140 0.35172 0.35289 0.35436 0.35597 Eigenvalues --- 0.35696 0.36109 0.36906 0.38362 0.38849 Eigenvalues --- 0.40218 0.40953 0.41440 0.41842 0.42291 Eigenvalues --- 0.43565 0.44196 0.44423 0.45176 0.45497 Eigenvalues --- 0.45847 0.46452 0.46662 0.46728 0.48783 Eigenvalues --- 0.48881 0.49924 0.50890 0.51146 0.52555 Eigenvalues --- 0.53227 0.53840 0.54541 0.54864 0.56075 Eigenvalues --- 0.59130 0.66163 1.22462 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-7.65204231D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.22762 0.10379 -0.45819 0.03136 0.09542 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00031961 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37593 -0.00000 0.00001 -0.00005 -0.00004 3.37589 R2 3.19153 0.00002 0.00002 0.00002 0.00005 3.19158 R3 2.55282 0.00001 -0.00000 0.00003 0.00003 2.55285 R4 2.59592 -0.00002 -0.00005 -0.00005 -0.00011 2.59581 R5 1.82743 0.00002 0.00004 0.00000 0.00004 1.82747 R6 2.67666 -0.00004 -0.00002 -0.00009 -0.00011 2.67655 R7 2.57148 -0.00001 -0.00000 -0.00002 -0.00002 2.57146 R8 2.49921 -0.00001 -0.00001 0.00002 0.00001 2.49922 R9 2.57354 -0.00001 -0.00001 -0.00001 -0.00002 2.57351 R10 2.50387 0.00001 -0.00001 0.00002 0.00001 2.50387 R11 2.55145 0.00001 0.00000 -0.00001 -0.00000 2.55144 R12 2.72710 0.00000 -0.00001 0.00004 0.00003 2.72713 R13 2.54033 0.00001 -0.00001 0.00001 0.00000 2.54033 R14 2.53719 -0.00000 -0.00001 0.00002 0.00001 2.53719 R15 2.20886 -0.00001 -0.00001 -0.00000 -0.00001 2.20885 R16 2.04358 0.00000 0.00002 -0.00000 0.00002 2.04360 R17 2.04127 0.00000 0.00003 -0.00001 0.00002 2.04128 R18 2.93076 0.00001 -0.00004 0.00007 0.00004 2.93080 R19 2.05661 0.00000 0.00004 -0.00001 0.00002 2.05664 R20 2.06499 0.00001 0.00003 0.00000 0.00003 2.06502 R21 2.94864 0.00003 0.00004 0.00013 0.00017 2.94882 R22 2.79122 -0.00000 0.00001 -0.00007 -0.00006 2.79116 R23 2.63834 0.00000 0.00002 -0.00000 0.00001 2.63836 R24 2.63520 -0.00002 -0.00002 -0.00004 -0.00005 2.63514 R25 2.62339 -0.00001 -0.00000 -0.00001 -0.00001 2.62338 R26 2.04697 0.00000 0.00002 -0.00002 0.00001 2.04697 R27 2.63841 -0.00001 -0.00001 -0.00001 -0.00002 2.63839 R28 2.60862 -0.00001 -0.00002 -0.00000 -0.00003 2.60859 R29 2.05827 0.00000 0.00002 -0.00001 0.00001 2.05828 R30 2.58775 0.00001 0.00003 0.00003 0.00006 2.58781 R31 2.60779 0.00000 0.00001 0.00000 0.00001 2.60780 R32 2.05036 -0.00000 0.00002 -0.00001 0.00001 2.05038 R33 2.65168 -0.00000 -0.00000 -0.00000 -0.00000 2.65167 R34 2.04394 0.00000 0.00002 -0.00001 0.00001 2.04395 R35 2.76893 0.00000 -0.00002 0.00002 -0.00001 2.76893 R36 2.65090 0.00000 -0.00001 0.00001 0.00000 2.65091 R37 2.65208 -0.00000 -0.00000 -0.00001 -0.00001 2.65207 R38 2.61659 -0.00001 -0.00001 -0.00000 -0.00001 2.61658 R39 2.05040 0.00001 0.00004 -0.00001 0.00003 2.05042 R40 2.65208 -0.00000 -0.00000 -0.00000 -0.00000 2.65207 R41 2.04908 0.00001 0.00003 -0.00000 0.00002 2.04911 R42 2.65339 -0.00000 -0.00001 -0.00000 -0.00002 2.65338 R43 2.69214 0.00001 0.00002 0.00000 0.00003 2.69216 R44 2.61505 0.00000 0.00000 0.00001 0.00001 2.61505 R45 2.04958 0.00001 0.00003 -0.00000 0.00002 2.04961 R46 2.04922 0.00000 0.00002 -0.00001 0.00001 2.04923 A1 1.54883 0.00000 -0.00001 0.00002 0.00001 1.54884 A2 1.89626 0.00000 -0.00003 0.00005 0.00001 1.89627 A3 1.78270 -0.00000 -0.00000 -0.00001 -0.00002 1.78269 A4 1.77507 -0.00000 -0.00004 0.00004 -0.00000 1.77506 A5 1.91582 -0.00000 0.00004 -0.00004 -0.00000 1.91582 A6 2.10590 0.00000 -0.00002 0.00005 0.00003 2.10593 A7 2.25374 0.00000 -0.00002 -0.00000 -0.00003 2.25371 A8 1.95264 0.00001 -0.00001 0.00001 -0.00001 1.95263 A9 2.02155 0.00000 0.00003 -0.00002 0.00001 2.02156 A10 2.14703 -0.00000 -0.00002 0.00000 -0.00002 2.14702 A11 2.11456 -0.00000 -0.00001 0.00002 0.00000 2.11456 A12 1.92950 0.00000 -0.00003 0.00003 0.00001 1.92951 A13 2.21883 -0.00001 -0.00001 -0.00004 -0.00005 2.21878 A14 2.13485 0.00001 0.00004 0.00000 0.00004 2.13489 A15 1.94355 0.00001 -0.00002 0.00010 0.00008 1.94362 A16 1.88175 -0.00000 0.00004 -0.00004 -0.00000 1.88175 A17 1.91144 -0.00001 -0.00007 -0.00001 -0.00008 1.91137 A18 1.92828 -0.00001 -0.00002 -0.00002 -0.00004 1.92824 A19 1.88673 -0.00000 0.00004 -0.00001 0.00002 1.88675 A20 1.91209 0.00000 0.00003 -0.00002 0.00001 1.91210 A21 1.81912 0.00001 -0.00000 0.00008 0.00007 1.81919 A22 1.94320 -0.00001 -0.00001 -0.00000 -0.00001 1.94320 A23 1.95889 0.00000 0.00013 -0.00007 0.00006 1.95895 A24 1.89922 -0.00000 -0.00009 -0.00001 -0.00010 1.89911 A25 1.93095 -0.00001 -0.00005 -0.00003 -0.00008 1.93087 A26 1.91027 0.00001 0.00001 0.00004 0.00005 1.91032 A27 2.09001 -0.00003 -0.00002 -0.00009 -0.00011 2.08990 A28 2.12202 0.00001 -0.00001 0.00004 0.00003 2.12205 A29 2.06485 0.00001 0.00003 0.00005 0.00008 2.06494 A30 2.07747 -0.00001 -0.00002 -0.00002 -0.00003 2.07743 A31 2.12493 0.00000 0.00003 -0.00001 0.00002 2.12495 A32 2.07945 0.00001 -0.00002 0.00003 0.00001 2.07946 A33 2.06652 0.00000 0.00000 0.00000 0.00000 2.06652 A34 2.08699 -0.00001 -0.00002 -0.00001 -0.00002 2.08697 A35 2.12906 0.00001 0.00002 0.00000 0.00002 2.12908 A36 2.06332 -0.00000 -0.00002 -0.00001 -0.00003 2.06329 A37 2.06984 0.00001 0.00004 0.00003 0.00007 2.06991 A38 2.14936 -0.00000 -0.00002 -0.00002 -0.00004 2.14932 A39 2.09884 0.00001 0.00005 0.00003 0.00008 2.09892 A40 2.05418 0.00002 0.00003 0.00006 0.00009 2.05428 A41 2.09645 -0.00000 0.00002 -0.00001 0.00002 2.09646 A42 2.13089 -0.00002 -0.00005 -0.00005 -0.00011 2.13078 A43 2.23315 -0.00000 0.00006 -0.00009 -0.00003 2.23312 A44 2.04275 0.00000 -0.00001 0.00004 0.00003 2.04278 A45 2.00703 0.00000 -0.00005 0.00005 -0.00000 2.00703 A46 1.96754 -0.00000 0.00002 -0.00001 0.00001 1.96755 A47 2.18606 -0.00000 0.00002 -0.00005 -0.00003 2.18603 A48 2.12812 0.00000 -0.00005 0.00007 0.00002 2.12814 A49 1.95276 -0.00001 -0.00001 -0.00002 -0.00002 1.95274 A50 2.09821 0.00001 0.00002 0.00000 0.00002 2.09823 A51 2.23217 0.00000 -0.00001 0.00002 0.00000 2.23217 A52 2.00281 0.00000 0.00002 -0.00000 0.00001 2.00282 A53 2.09920 -0.00000 -0.00002 0.00001 -0.00001 2.09919 A54 2.18115 -0.00000 0.00000 -0.00000 0.00000 2.18115 A55 2.11972 0.00000 -0.00002 0.00001 -0.00001 2.11971 A56 2.08572 0.00000 0.00002 -0.00000 0.00001 2.08573 A57 2.07775 -0.00000 0.00000 -0.00001 -0.00001 2.07774 A58 2.10701 0.00000 -0.00001 0.00001 0.00000 2.10702 A59 2.10382 -0.00000 -0.00001 -0.00001 -0.00002 2.10380 A60 2.07234 0.00000 0.00002 0.00000 0.00002 2.07236 A61 2.09043 0.00000 0.00001 -0.00001 0.00001 2.09043 A62 2.10070 0.00000 -0.00000 0.00001 0.00000 2.10071 A63 2.09205 -0.00000 -0.00001 -0.00000 -0.00001 2.09205 A64 2.09362 -0.00000 -0.00001 -0.00000 -0.00001 2.09361 A65 2.09393 0.00000 0.00000 0.00000 0.00001 2.09394 A66 2.09563 0.00000 0.00001 0.00000 0.00001 2.09564 A67 2.09021 0.00000 0.00000 0.00001 0.00001 2.09022 A68 2.09120 -0.00000 -0.00001 0.00000 -0.00001 2.09119 A69 2.10177 -0.00000 0.00000 -0.00001 -0.00000 2.10177 A70 2.10736 -0.00000 -0.00000 0.00000 -0.00000 2.10735 A71 2.07642 -0.00000 0.00001 0.00000 0.00001 2.07644 A72 2.09941 0.00000 -0.00000 -0.00001 -0.00001 2.09940 A73 3.14164 0.00000 0.00005 -0.00003 0.00001 3.14165 A74 3.14141 0.00002 0.00004 0.00070 0.00074 3.14215 D1 -0.01461 -0.00000 0.00000 -0.00006 -0.00006 -0.01467 D2 3.06957 -0.00000 -0.00010 0.00006 -0.00004 3.06953 D3 0.00534 0.00000 0.00000 0.00006 0.00007 0.00541 D4 3.13748 0.00000 -0.00003 0.00007 0.00004 3.13753 D5 -2.98142 -0.00001 -0.00009 -0.00056 -0.00066 -2.98208 D6 -0.93680 -0.00001 -0.00021 -0.00053 -0.00074 -0.93754 D7 1.21148 -0.00000 -0.00010 -0.00053 -0.00064 1.21084 D8 0.00321 -0.00000 0.00004 -0.00011 -0.00007 0.00313 D9 3.13433 0.00000 -0.00003 0.00003 0.00000 3.13433 D10 -0.01167 -0.00000 -0.00002 0.00004 0.00002 -0.01165 D11 3.13380 0.00000 -0.00005 0.00007 0.00002 3.13382 D12 -0.01322 -0.00000 0.00002 -0.00009 -0.00007 -0.01329 D13 -3.03328 -0.00000 0.00007 -0.00011 -0.00004 -3.03332 D14 0.00621 0.00000 -0.00003 0.00013 0.00009 0.00630 D15 -3.12513 0.00000 0.00003 -0.00001 0.00002 -3.12511 D16 0.01656 0.00000 0.00000 0.00003 0.00004 0.01660 D17 -3.12869 0.00000 0.00003 0.00001 0.00004 -3.12866 D18 3.02330 0.00000 -0.00005 0.00005 0.00000 3.02331 D19 -0.12195 0.00000 -0.00002 0.00003 0.00000 -0.12195 D20 1.72670 -0.00000 -0.00006 0.00001 -0.00005 1.72666 D21 -0.39131 0.00000 -0.00005 0.00000 -0.00005 -0.39136 D22 -2.47066 0.00000 -0.00007 0.00005 -0.00002 -2.47069 D23 -1.26727 -0.00000 -0.00001 -0.00000 -0.00001 -1.26728 D24 2.89790 0.00000 0.00000 -0.00002 -0.00001 2.89788 D25 0.81854 0.00000 -0.00002 0.00003 0.00001 0.81856 D26 0.02002 0.00000 -0.00001 0.00005 0.00004 0.02006 D27 -3.06633 0.00000 0.00008 -0.00007 0.00002 -3.06632 D28 -0.01624 0.00000 0.00001 0.00000 0.00001 -0.01622 D29 3.13133 0.00000 0.00006 -0.00001 0.00005 3.13138 D30 1.18766 -0.00000 0.00001 0.00004 0.00005 1.18771 D31 -0.88718 0.00000 0.00007 0.00000 0.00007 -0.88711 D32 -2.98647 -0.00000 0.00015 -0.00002 0.00012 -2.98634 D33 -3.00487 -0.00000 0.00004 0.00004 0.00008 -3.00479 D34 1.20348 0.00000 0.00009 0.00001 0.00010 1.20358 D35 -0.89581 0.00000 0.00017 -0.00002 0.00015 -0.89566 D36 -0.91278 -0.00000 0.00008 0.00000 0.00009 -0.91270 D37 -2.98762 0.00000 0.00014 -0.00003 0.00011 -2.98752 D38 1.19628 0.00000 0.00022 -0.00006 0.00016 1.19643 D39 -0.08384 -0.00000 -0.00009 0.00009 -0.00001 -0.08385 D40 -3.10297 -0.00000 -0.00005 0.00003 -0.00003 -3.10300 D41 1.91147 0.00000 -0.00015 0.00017 0.00002 1.91149 D42 -1.10766 -0.00000 -0.00012 0.00011 -0.00000 -1.10766 D43 -2.25970 -0.00000 -0.00026 0.00015 -0.00011 -2.25981 D44 1.00436 -0.00000 -0.00023 0.00009 -0.00013 1.00423 D45 0.20828 0.00000 -0.00000 -0.00010 -0.00010 0.20818 D46 -2.95898 0.00000 0.00001 -0.00001 -0.00000 -2.95898 D47 -1.81553 -0.00000 -0.00005 -0.00013 -0.00018 -1.81571 D48 1.30039 -0.00000 -0.00004 -0.00004 -0.00008 1.30031 D49 2.37498 -0.00000 0.00009 -0.00012 -0.00003 2.37495 D50 -0.79228 0.00000 0.00010 -0.00004 0.00007 -0.79221 D51 -3.04085 0.00000 0.00005 0.00002 0.00007 -3.04078 D52 0.04470 -0.00000 -0.00004 0.00004 0.00001 0.04470 D53 -0.01773 0.00000 0.00001 0.00008 0.00009 -0.01764 D54 3.06781 0.00000 -0.00008 0.00010 0.00002 3.06784 D55 -0.01051 -0.00001 -0.00007 -0.00008 -0.00014 -0.01065 D56 3.06918 -0.00000 -0.00009 -0.00002 -0.00011 3.06907 D57 -3.03135 -0.00000 -0.00002 -0.00013 -0.00015 -3.03150 D58 0.04835 -0.00000 -0.00005 -0.00007 -0.00012 0.04823 D59 -3.13990 0.00000 -0.00008 0.00012 0.00003 -3.13986 D60 -0.03624 -0.00000 0.00004 -0.00003 0.00001 -0.03622 D61 0.05627 0.00000 -0.00000 0.00010 0.00010 0.05636 D62 -3.12326 0.00000 0.00012 -0.00005 0.00008 -3.12319 D63 -3.11981 -0.00000 0.00007 -0.00019 -0.00011 -3.11993 D64 0.05967 -0.00000 0.00002 -0.00017 -0.00015 0.05952 D65 0.06015 -0.00000 -0.00005 -0.00004 -0.00010 0.06005 D66 -3.04355 -0.00000 -0.00011 -0.00002 -0.00013 -3.04368 D67 -0.02944 0.00000 0.00001 0.00005 0.00007 -0.02938 D68 3.07241 0.00000 0.00007 0.00004 0.00011 3.07252 D69 3.05381 0.00000 0.00001 0.00006 0.00008 3.05388 D70 -0.02443 -0.00000 0.00004 0.00000 0.00004 -0.02438 D71 0.03379 0.00000 0.00010 0.00001 0.00011 0.03391 D72 3.11298 0.00000 -0.00000 0.00014 0.00014 3.11312 D73 -3.08257 0.00000 0.00009 -0.00007 0.00001 -3.08256 D74 -0.00338 0.00000 -0.00002 0.00005 0.00004 -0.00334 D75 0.00488 -0.00000 -0.00001 -0.00005 -0.00006 0.00482 D76 3.14017 -0.00000 -0.00006 -0.00004 -0.00010 3.14008 D77 -3.12637 -0.00000 0.00002 -0.00006 -0.00004 -3.12640 D78 0.00893 -0.00000 -0.00003 -0.00004 -0.00007 0.00886 D79 -3.08514 0.00000 0.00045 0.00002 0.00048 -3.08466 D80 0.05347 0.00000 0.00047 0.00001 0.00048 0.05395 D81 0.06307 0.00000 0.00051 0.00001 0.00051 0.06359 D82 -3.08150 0.00000 0.00052 -0.00000 0.00052 -3.08098 D83 3.14027 -0.00000 0.00001 -0.00001 -0.00001 3.14026 D84 0.00437 -0.00000 0.00004 -0.00002 0.00002 0.00438 D85 0.00164 -0.00000 -0.00001 -0.00000 -0.00001 0.00164 D86 -3.13425 -0.00000 0.00002 -0.00001 0.00001 -3.13424 D87 -3.14042 0.00000 -0.00000 0.00001 0.00001 -3.14041 D88 0.00156 0.00000 -0.00001 0.00001 -0.00000 0.00156 D89 -0.00174 0.00000 0.00001 -0.00000 0.00001 -0.00173 D90 3.14024 0.00000 -0.00000 0.00000 0.00000 3.14024 D91 -0.00064 0.00000 -0.00000 0.00001 0.00001 -0.00063 D92 -3.14017 -0.00000 0.00002 -0.00001 0.00001 -3.14016 D93 3.13536 0.00000 -0.00003 0.00002 -0.00001 3.13535 D94 -0.00417 -0.00000 -0.00001 0.00000 -0.00001 -0.00418 D95 -0.00029 -0.00000 0.00001 -0.00002 -0.00001 -0.00030 D96 -3.14047 -0.00000 0.00001 -0.00003 -0.00002 -3.14049 D97 3.13925 -0.00000 -0.00001 -0.00000 -0.00001 3.13923 D98 -0.00094 -0.00000 -0.00001 -0.00001 -0.00002 -0.00096 D99 0.00019 0.00000 -0.00001 0.00002 0.00001 0.00021 D100 -3.14138 0.00000 -0.00001 0.00000 -0.00001 -3.14140 D101 3.14038 0.00000 -0.00001 0.00003 0.00002 3.14040 D102 -0.00120 0.00000 -0.00002 0.00001 -0.00000 -0.00121 D103 0.00083 -0.00000 -0.00000 -0.00001 -0.00001 0.00082 D104 -3.14115 -0.00000 0.00001 -0.00001 -0.00000 -3.14115 D105 -3.14078 0.00000 0.00000 0.00001 0.00001 -3.14076 D106 0.00043 0.00000 0.00001 0.00001 0.00002 0.00045 Item Value Threshold Converged? Maximum Force 0.000042 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.001766 0.000006 NO RMS Displacement 0.000320 0.000004 NO Predicted change in Energy=-3.741027D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175078 5.357524 7.774956 2 9 0 0.039431 7.367957 1.070247 3 9 0 2.829006 10.167454 4.824998 4 8 0 2.569081 5.935543 5.052321 5 1 0 1.619549 5.752330 5.047627 6 7 0 4.946523 6.168152 1.652408 7 7 0 4.799205 8.214778 2.636205 8 7 0 4.641420 7.222386 3.555380 9 7 0 1.772900 7.738575 8.786569 10 7 0 0.083926 9.096897 16.079937 11 6 0 4.982162 7.522136 1.521584 12 6 0 4.720513 6.019657 2.946993 13 6 0 4.279430 7.531822 4.917677 14 6 0 2.759773 7.335107 5.156996 15 6 0 1.972571 8.099913 4.047771 16 6 0 1.291015 7.382814 3.062628 17 6 0 0.697381 8.074219 2.015371 18 6 0 0.724734 9.468073 1.939687 19 6 0 1.427021 10.160517 2.905523 20 6 0 2.045960 9.486981 3.924614 21 6 0 2.370320 7.854677 6.483630 22 6 0 2.086238 7.135588 7.626686 23 6 0 1.805803 5.513150 9.415637 24 6 0 1.626072 6.854518 9.786333 25 6 0 1.295589 7.315406 11.137379 26 6 0 1.202861 6.420598 12.213746 27 6 0 0.891065 6.872827 13.484765 28 6 0 0.665535 8.240885 13.701864 29 6 0 0.756988 9.145037 12.631508 30 6 0 1.069393 8.681545 11.365587 31 6 0 0.345774 8.711024 15.008116 32 1 0 5.157478 8.018413 0.576886 33 1 0 4.611085 5.090776 3.487400 34 1 0 1.257025 6.300142 3.066402 35 1 0 0.163428 9.958161 1.145271 36 1 0 2.317591 8.932649 6.595196 37 1 0 1.725071 4.634498 10.041206 38 1 0 1.379693 5.360301 12.066068 39 1 0 0.822220 6.176152 14.312834 40 1 0 0.582433 10.201861 12.801864 41 1 0 1.142636 9.372352 10.532906 42 1 0 4.565037 8.563888 5.111892 43 1 0 4.818986 6.868715 5.598336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318194 0.000000 3 F 5.680255 5.451337 0.000000 4 O 2.811065 4.930300 4.245976 0.000000 5 H 2.811194 4.574557 4.583194 0.967057 0.000000 6 N 6.769315 5.085076 5.526628 4.155207 4.771706 7 N 6.438689 5.081809 3.533475 4.000749 4.689224 8 N 5.231193 5.232148 3.683775 2.862060 3.676897 9 N 2.618112 7.917317 4.765382 4.222492 4.236552 10 N 9.344973 15.109005 11.634226 11.737908 11.629967 11 C 7.188181 4.965689 4.748298 4.561397 5.183856 12 C 5.497899 5.220405 4.930408 3.011336 3.755011 13 C 4.161721 5.727753 3.009796 2.343402 3.202881 14 C 3.332629 4.909467 2.852579 1.416369 1.953780 15 C 4.631805 3.624699 2.369027 2.459562 2.575943 16 C 5.204748 2.352927 3.636700 2.772530 2.589716 17 C 6.537342 1.350912 4.101154 4.159358 3.928885 18 C 7.283576 2.374038 3.638971 5.056567 4.926127 19 C 6.880386 3.618291 2.376972 4.874776 4.904873 20 C 5.647497 4.082136 1.373644 3.762724 3.923085 21 C 2.818052 5.913938 2.882775 2.402338 2.654360 22 C 1.786446 6.872431 4.194445 2.881077 2.963570 23 C 1.688909 8.729600 6.616907 4.449667 4.378517 24 C 2.566716 8.874188 6.085839 4.913720 4.865202 25 C 3.989071 10.145337 7.094484 6.368182 6.295494 26 C 4.666710 11.244049 8.442564 7.306699 7.209263 27 C 6.045390 12.453541 9.465820 8.648720 8.542336 28 C 6.761710 12.677214 9.337613 9.151649 9.055322 29 C 6.319994 11.719030 8.141264 8.427847 8.352827 30 C 5.016401 10.429783 6.934224 7.046057 6.985670 31 C 8.179909 14.005780 10.582226 10.571861 10.468415 32 H 8.233302 5.182751 5.299681 5.573838 6.135112 33 H 4.938464 5.650505 5.544153 2.707839 3.438205 34 H 4.888950 2.570486 4.529888 2.407965 2.087289 35 H 8.316569 2.594255 4.548572 6.101939 5.919263 36 H 3.767448 6.177649 2.218083 3.380290 3.605089 37 H 2.420983 9.528446 7.683821 5.224370 5.118253 38 H 4.364204 11.257667 8.811488 7.137100 7.033472 39 H 6.726382 13.319132 10.486978 9.426904 9.309104 40 H 7.160580 12.081254 8.287259 9.066623 9.000118 41 H 4.979062 9.735326 6.004685 6.624441 6.589407 42 H 4.804643 6.184356 2.380659 3.300847 4.072455 43 H 3.743211 6.602801 3.929345 2.496201 3.433074 6 7 8 9 10 6 N 0.000000 7 N 2.275574 0.000000 8 N 2.196770 1.361845 0.000000 9 N 7.964570 6.871120 5.988339 0.000000 10 N 15.504064 14.273960 13.459163 7.608606 0.000000 11 C 1.360756 1.324993 2.083814 7.945202 15.440798 12 C 1.322529 2.218410 1.350166 6.763413 14.263294 13 C 3.600915 2.437562 1.443136 4.614517 12.026960 14 C 4.292528 3.359687 2.473556 3.782923 11.383088 15 C 4.279469 3.161578 2.852237 4.756747 12.220228 16 C 4.102056 3.630620 3.390244 5.755197 13.185048 17 C 4.671193 4.150923 4.318876 6.864294 14.115035 18 C 5.366145 4.319398 4.795206 7.139300 14.159628 19 C 5.467739 3.902571 4.403100 6.369626 13.285344 20 C 4.958912 3.295278 3.464265 5.173983 12.318832 21 C 5.729040 4.564191 3.759300 2.381999 9.942827 22 C 6.693964 5.781846 4.807496 1.344285 8.905809 23 C 8.400052 7.887962 6.730885 2.312860 7.760219 24 C 8.812333 7.939988 6.931985 1.342625 6.856817 25 C 10.227912 9.238732 8.287940 2.435817 5.391726 26 C 11.208060 10.386630 9.350608 3.715851 4.833428 27 C 12.527888 11.608861 10.619795 4.858003 3.511820 28 C 12.954245 11.812567 10.945142 5.063466 2.593503 29 C 12.122486 10.821783 10.057907 4.218265 3.513829 30 C 10.756167 9.504288 8.711364 2.834686 4.834124 31 C 14.352979 13.158400 12.322085 6.456778 1.168873 32 H 2.150515 2.099456 3.125924 8.884402 16.347742 33 H 2.154171 3.243349 2.132909 6.568663 13.968399 34 H 3.953377 4.049437 3.541717 5.920771 13.362264 35 H 6.123671 5.172301 5.774556 8.118276 14.959691 36 H 6.243788 4.727300 4.191142 2.554333 9.745591 37 H 9.116018 8.780818 7.567575 3.348387 7.685873 38 H 11.037174 10.428971 9.302582 4.070124 5.634919 39 H 13.315266 12.502643 11.463146 5.821044 3.492633 40 H 12.634336 11.183483 10.528538 4.858763 3.495028 41 H 10.178394 8.778859 8.096278 2.473085 5.653875 42 H 4.225295 2.511124 2.056257 4.688329 11.860121 43 H 4.009664 3.253690 2.080933 4.494455 11.715355 11 12 13 14 15 11 C 0.000000 12 C 2.087510 0.000000 13 C 3.468051 2.522854 0.000000 14 C 4.265000 3.234042 1.550912 0.000000 15 C 3.971535 3.618061 2.530031 1.560447 0.000000 16 C 4.002349 3.692293 3.520516 2.558497 1.396158 17 C 4.348330 4.612455 4.642052 3.830086 2.399463 18 C 4.699699 5.373313 5.025271 4.363714 2.805882 19 C 4.638467 5.291081 4.369786 3.850753 2.418355 20 C 4.272757 4.486793 3.130049 2.580476 1.394457 21 C 5.617314 4.625852 2.490210 1.477019 2.480273 22 C 6.768166 5.484910 3.507966 2.567649 3.708298 23 C 8.743075 7.113047 5.515932 4.729228 5.960968 24 C 8.945118 7.553087 5.585952 4.790302 5.882360 25 C 10.300344 8.971705 6.901800 6.157045 7.164935 26 C 11.393807 9.920048 7.995794 7.284094 8.372318 27 C 12.660031 11.244430 9.236357 8.547368 9.577695 28 C 12.942531 11.706577 9.524965 8.844265 9.743189 29 C 11.996513 10.920959 8.632105 7.947032 8.732151 30 C 10.656378 9.554530 7.293953 6.573954 7.396246 31 C 14.310699 13.109252 10.894087 10.235482 11.097256 32 H 1.081425 3.131034 4.455357 5.214721 4.711403 33 H 3.148593 1.080200 2.848578 3.354390 4.041123 34 H 4.213831 3.476878 3.752224 2.774885 2.171236 35 H 5.412581 6.286895 6.087662 5.451180 3.892376 36 H 5.901783 5.250614 2.936869 2.194558 2.702196 37 H 9.567187 7.824270 6.416369 5.676214 6.927599 38 H 11.350659 9.734133 8.013955 7.317086 8.494119 39 H 13.517873 12.016801 10.102431 9.430093 10.506935 40 H 12.400938 11.477500 9.108089 8.450034 9.109599 41 H 9.968410 9.032599 6.690129 5.972093 6.660696 42 H 3.761590 3.344260 1.088325 2.184243 2.840512 43 H 4.132009 2.785716 1.092763 2.157003 3.467301 16 17 18 19 20 16 C 0.000000 17 C 1.388233 0.000000 18 C 2.435154 1.396176 0.000000 19 C 2.785465 2.382726 1.380407 0.000000 20 C 2.395930 2.731258 2.384518 1.369409 0.000000 21 C 3.618123 4.776219 5.094940 4.359995 3.052571 22 C 4.639410 5.856348 6.295723 5.645719 4.385888 23 C 6.642392 7.908958 8.526426 8.007688 6.782355 24 C 6.752745 7.920731 8.319430 7.636412 6.439403 25 C 8.075034 9.173041 9.463476 8.710647 7.569860 26 C 9.201989 10.343928 10.727162 10.033955 8.878245 27 C 10.442269 11.533770 11.834347 11.091280 9.978180 28 C 10.692093 11.687725 11.826170 10.992080 9.952535 29 C 9.744438 10.670172 10.696748 9.801781 8.808426 30 C 8.406840 9.377301 9.464935 8.595809 7.547880 31 C 12.056214 13.013092 13.095822 12.236947 11.239963 32 H 4.640306 4.686665 4.858803 4.891572 4.800575 33 H 4.056690 5.136622 6.054739 6.014908 5.108585 34 H 1.083211 2.136636 3.404204 3.867463 3.393359 35 H 3.402958 2.142759 1.089196 2.176259 3.389791 36 H 3.991853 4.933233 4.949509 3.989293 2.741000 37 H 7.512802 8.792148 9.486766 9.030154 7.814235 38 H 9.228237 10.432996 10.947435 10.342141 9.151867 39 H 11.324440 12.443707 12.803945 12.098251 10.971520 40 H 10.163751 10.994931 10.887863 9.932401 9.025438 41 H 7.732098 8.627387 8.603907 7.673268 6.670732 42 H 4.039016 4.978654 5.062446 4.155049 2.933851 43 H 4.375008 5.592720 6.074971 5.439911 4.164893 21 22 23 24 25 21 C 0.000000 22 C 1.379988 0.000000 23 C 3.794481 2.431315 0.000000 24 C 3.530165 2.225944 1.403206 0.000000 25 C 4.806583 3.603114 2.544178 1.465252 0.000000 26 C 6.021111 4.725747 3.002735 2.501946 1.402800 27 C 7.222749 5.984527 4.386715 3.770805 2.422754 28 C 7.426866 6.336234 5.206965 4.263335 2.798224 29 C 6.485697 5.554550 4.963108 3.754571 2.422820 30 C 5.119533 4.171731 3.792536 2.478299 1.403417 31 C 8.803350 7.745755 6.605596 5.687952 4.222854 32 H 6.533352 7.740257 9.779243 9.931737 11.266429 33 H 4.651621 5.262110 6.572062 7.190107 8.629234 34 H 3.915796 4.709751 6.421316 6.752851 8.134674 35 H 6.147609 7.326176 9.531761 9.297305 10.397508 36 H 1.085012 2.084928 4.462038 3.870424 4.928629 37 H 4.841719 3.495111 1.081612 2.236795 2.928024 38 H 6.194099 4.833111 2.688813 2.736892 2.166096 39 H 8.155396 6.871887 5.038804 4.647104 3.406683 40 H 6.973226 6.200477 5.911613 4.624642 3.407450 41 H 4.495239 3.786768 4.072041 2.670313 2.149374 42 H 2.683548 3.809025 5.953368 5.780126 6.968105 43 H 2.784211 3.413698 5.048625 5.266328 6.579883 26 27 28 29 30 26 C 0.000000 27 C 1.384636 0.000000 28 C 2.411775 1.403416 0.000000 29 C 2.792113 2.430836 1.404107 0.000000 30 C 2.418485 2.791805 2.411529 1.383827 0.000000 31 C 3.713375 2.448859 1.424631 2.450659 3.713827 32 H 12.393891 13.642873 13.874152 12.882062 11.556309 33 H 9.462217 10.814877 11.394114 10.719413 9.354306 34 H 9.148298 10.440507 10.827252 9.991732 8.636131 35 H 11.666444 12.740167 12.683421 11.530270 10.339506 36 H 6.254689 7.331030 7.328885 6.238401 4.937376 37 H 2.860557 4.190917 5.246814 5.290729 4.308421 38 H 1.085038 2.130538 3.388748 3.877075 3.408463 39 H 2.147280 1.084341 2.158925 3.412534 3.876126 40 H 3.876695 3.412341 2.159244 1.084605 2.147412 41 H 3.397308 3.876130 3.398549 2.145816 1.084406 42 H 8.144584 9.298535 9.439177 8.448881 7.165338 43 H 7.552537 8.810468 9.208755 8.434866 7.113859 31 32 33 34 35 31 C 0.000000 32 H 15.228021 0.000000 33 H 12.807262 4.164216 0.000000 34 H 12.216680 4.935958 3.590198 0.000000 35 H 13.920024 5.387599 6.997046 4.274084 0.000000 36 H 8.643749 6.717206 5.447798 4.528497 5.949267 37 H 6.571965 10.621001 7.175629 7.186190 10.484168 38 H 4.577333 12.382994 9.171046 9.049438 11.911483 39 H 2.671328 14.521180 11.520571 11.255517 13.715769 40 H 2.673228 13.234371 11.362766 10.509886 11.666667 41 H 4.593457 10.820095 8.944338 8.074667 9.456728 42 H 10.759139 4.605954 3.834528 4.500169 6.087056 43 H 10.580533 5.162494 2.767732 4.406987 7.144836 36 37 38 39 40 36 H 0.000000 37 H 5.540773 0.000000 38 H 6.600891 2.178564 0.000000 39 H 8.330447 4.630188 2.454455 0.000000 40 H 6.568439 6.318416 4.961625 4.306607 0.000000 41 H 4.132725 4.798777 4.301550 4.960465 2.479936 42 H 2.717939 6.914019 8.292765 10.216031 8.813611 43 H 3.392718 5.856887 7.479011 9.612297 8.997169 41 42 43 41 H 0.000000 42 H 6.461721 0.000000 43 H 6.643322 1.781777 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): 0.3450082 0.0570267 0.0542951 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 2809.4575729418 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-20331.chk" B after Tr= -0.000382 0.000193 -0.000095 Rot= 1.000000 -0.000003 -0.000001 0.000012 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2839. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 2300 2121. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2839. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1697 219. Error on total polarization charges = 0.00977 SCF Done: E(RM06L) = -1754.61756846 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0065 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 0.000004367 -0.000002671 -0.000001115 2 9 -0.000001951 0.000000141 -0.000002012 3 9 0.000004105 0.000007120 0.000004105 4 8 -0.000002905 0.000022097 -0.000014730 5 1 0.000002693 -0.000000934 -0.000000289 6 7 0.000005819 0.000000741 0.000010456 7 7 0.000007184 -0.000002628 0.000006938 8 7 -0.000005648 0.000006732 0.000003780 9 7 -0.000001248 -0.000002771 0.000004637 10 7 -0.000016574 0.000001096 -0.000002765 11 6 -0.000003667 -0.000009387 -0.000007093 12 6 -0.000000689 -0.000007511 -0.000004312 13 6 0.000015776 -0.000000894 -0.000003878 14 6 0.000002742 -0.000027086 0.000012962 15 6 -0.000008329 0.000019087 -0.000022145 16 6 -0.000001559 -0.000012607 0.000001772 17 6 0.000009080 -0.000001806 0.000006188 18 6 0.000000777 0.000010220 -0.000003731 19 6 0.000001241 -0.000011327 -0.000001529 20 6 0.000001749 -0.000009874 -0.000000454 21 6 -0.000003821 0.000011303 0.000006855 22 6 -0.000002684 0.000003821 -0.000006637 23 6 -0.000009796 0.000000109 0.000017734 24 6 0.000002970 -0.000003097 -0.000012481 25 6 -0.000002594 -0.000002897 0.000001130 26 6 -0.000002730 0.000001545 0.000006159 27 6 -0.000003185 -0.000005034 -0.000001865 28 6 -0.000015710 0.000004517 0.000003593 29 6 -0.000002675 0.000000704 -0.000003950 30 6 0.000000397 0.000009207 0.000001878 31 6 0.000026031 0.000004789 -0.000000371 32 1 0.000001789 -0.000002847 0.000004105 33 1 0.000000215 -0.000000595 -0.000002839 34 1 0.000004948 0.000003183 0.000004358 35 1 0.000007686 -0.000000822 0.000001598 36 1 0.000001945 -0.000005711 -0.000002241 37 1 -0.000001874 0.000004424 -0.000000594 38 1 -0.000003370 0.000005083 0.000000182 39 1 -0.000003972 0.000004344 -0.000001776 40 1 -0.000000670 -0.000000113 -0.000001667 41 1 0.000000167 -0.000001657 0.000000186 42 1 -0.000003376 -0.000007423 -0.000001357 43 1 -0.000002652 -0.000000572 0.000001216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027086 RMS 0.000007300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025395 RMS 0.000004501 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= -3.13D-08 DEPred=-3.74D-08 R= 8.35D-01 Trust test= 8.35D-01 RLast= 1.90D-03 DXMaxT set to 3.83D-01 ITU= 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00177 0.00592 0.00938 0.01039 0.01184 Eigenvalues --- 0.01205 0.01523 0.01580 0.01684 0.01786 Eigenvalues --- 0.01805 0.01827 0.01998 0.02041 0.02049 Eigenvalues --- 0.02084 0.02120 0.02127 0.02165 0.02170 Eigenvalues --- 0.02172 0.02187 0.02204 0.02208 0.02215 Eigenvalues --- 0.02234 0.02286 0.02299 0.02321 0.02361 Eigenvalues --- 0.02445 0.02479 0.02483 0.03425 0.04956 Eigenvalues --- 0.05125 0.05439 0.05574 0.06991 0.07303 Eigenvalues --- 0.08253 0.08554 0.09341 0.12647 0.13140 Eigenvalues --- 0.15684 0.15830 0.15970 0.15999 0.16001 Eigenvalues --- 0.16003 0.16005 0.16015 0.16049 0.16187 Eigenvalues --- 0.16445 0.17245 0.20430 0.22049 0.22419 Eigenvalues --- 0.22773 0.22985 0.23403 0.23531 0.23775 Eigenvalues --- 0.23978 0.24025 0.24707 0.24933 0.24966 Eigenvalues --- 0.25021 0.25044 0.25528 0.25985 0.26122 Eigenvalues --- 0.26511 0.28141 0.31045 0.33018 0.34098 Eigenvalues --- 0.34291 0.34699 0.34853 0.35039 0.35067 Eigenvalues --- 0.35141 0.35177 0.35277 0.35454 0.35602 Eigenvalues --- 0.35812 0.36112 0.37746 0.38292 0.38578 Eigenvalues --- 0.39737 0.40967 0.41443 0.41912 0.42292 Eigenvalues --- 0.43408 0.44207 0.44711 0.45170 0.45811 Eigenvalues --- 0.46231 0.46367 0.46667 0.46751 0.48868 Eigenvalues --- 0.49092 0.50577 0.50822 0.51137 0.53092 Eigenvalues --- 0.53364 0.53803 0.54721 0.54909 0.56197 Eigenvalues --- 0.59080 0.65860 1.22475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.56693590D-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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.06383 0.20572 -0.47138 0.20183 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018149 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 3.37589 0.00001 -0.00001 0.00002 0.00001 3.37590 R2 3.19158 0.00001 0.00001 0.00003 0.00004 3.19162 R3 2.55285 0.00000 0.00001 0.00001 0.00002 2.55287 R4 2.59581 0.00001 -0.00002 -0.00002 -0.00004 2.59577 R5 1.82747 -0.00000 0.00001 -0.00000 0.00001 1.82748 R6 2.67655 -0.00002 -0.00002 -0.00006 -0.00008 2.67647 R7 2.57146 -0.00000 -0.00001 -0.00001 -0.00001 2.57144 R8 2.49922 -0.00001 0.00000 -0.00000 -0.00000 2.49922 R9 2.57351 -0.00000 -0.00001 -0.00000 -0.00001 2.57350 R10 2.50387 0.00000 0.00000 0.00001 0.00001 2.50388 R11 2.55144 0.00001 0.00000 0.00000 0.00001 2.55145 R12 2.72713 -0.00000 0.00001 -0.00000 0.00001 2.72714 R13 2.54033 0.00000 -0.00000 0.00000 0.00000 2.54033 R14 2.53719 -0.00000 0.00000 0.00001 0.00001 2.53720 R15 2.20885 0.00000 -0.00000 0.00000 -0.00000 2.20885 R16 2.04360 -0.00000 0.00000 -0.00000 -0.00000 2.04360 R17 2.04128 -0.00000 0.00000 -0.00001 -0.00000 2.04128 R18 2.93080 0.00000 0.00001 0.00002 0.00003 2.93083 R19 2.05664 -0.00001 0.00001 -0.00002 -0.00001 2.05663 R20 2.06502 -0.00000 0.00001 -0.00000 0.00000 2.06503 R21 2.94882 0.00001 0.00004 0.00006 0.00010 2.94892 R22 2.79116 0.00001 -0.00002 0.00002 0.00000 2.79116 R23 2.63836 -0.00001 0.00001 -0.00001 -0.00001 2.63835 R24 2.63514 -0.00001 -0.00001 -0.00002 -0.00004 2.63510 R25 2.62338 -0.00000 -0.00000 -0.00001 -0.00001 2.62337 R26 2.04697 -0.00000 0.00000 -0.00001 -0.00001 2.04696 R27 2.63839 0.00000 -0.00001 0.00001 0.00000 2.63839 R28 2.60859 -0.00001 -0.00001 -0.00001 -0.00002 2.60857 R29 2.05828 -0.00000 0.00000 -0.00001 -0.00001 2.05828 R30 2.58781 -0.00000 0.00001 0.00000 0.00002 2.58782 R31 2.60780 0.00001 -0.00000 0.00003 0.00002 2.60782 R32 2.05038 -0.00001 0.00000 -0.00001 -0.00001 2.05037 R33 2.65167 -0.00001 0.00000 -0.00002 -0.00002 2.65166 R34 2.04395 -0.00000 0.00000 -0.00001 -0.00000 2.04395 R35 2.76893 0.00001 -0.00000 0.00001 0.00001 2.76894 R36 2.65091 0.00000 0.00000 0.00001 0.00001 2.65092 R37 2.65207 0.00000 -0.00000 0.00000 0.00000 2.65207 R38 2.61658 -0.00000 -0.00000 -0.00001 -0.00001 2.61657 R39 2.05042 -0.00000 0.00001 -0.00001 -0.00000 2.05042 R40 2.65207 0.00000 -0.00000 0.00000 0.00000 2.65207 R41 2.04911 -0.00000 0.00001 -0.00000 0.00000 2.04911 R42 2.65338 0.00000 -0.00000 -0.00000 -0.00000 2.65337 R43 2.69216 -0.00000 0.00001 -0.00001 0.00000 2.69216 R44 2.61505 -0.00000 0.00000 -0.00000 -0.00000 2.61505 R45 2.04961 -0.00000 0.00001 -0.00000 0.00000 2.04961 R46 2.04923 -0.00000 0.00000 -0.00001 -0.00000 2.04923 A1 1.54884 0.00000 -0.00000 0.00002 0.00002 1.54886 A2 1.89627 0.00000 0.00000 0.00002 0.00002 1.89629 A3 1.78269 0.00000 -0.00001 0.00001 0.00000 1.78269 A4 1.77506 -0.00000 -0.00000 0.00001 0.00001 1.77507 A5 1.91582 -0.00000 -0.00000 -0.00001 -0.00001 1.91581 A6 2.10593 0.00000 0.00000 0.00001 0.00002 2.10594 A7 2.25371 0.00000 -0.00000 0.00000 -0.00000 2.25371 A8 1.95263 0.00001 -0.00001 0.00003 0.00002 1.95266 A9 2.02156 -0.00000 0.00001 -0.00001 -0.00001 2.02156 A10 2.14702 0.00000 -0.00001 0.00001 0.00001 2.14702 A11 2.11456 -0.00000 -0.00000 0.00000 -0.00000 2.11456 A12 1.92951 -0.00000 0.00000 -0.00000 0.00000 1.92952 A13 2.21878 -0.00000 -0.00001 -0.00002 -0.00003 2.21874 A14 2.13489 0.00000 0.00001 0.00002 0.00003 2.13492 A15 1.94362 -0.00000 0.00002 0.00001 0.00003 1.94365 A16 1.88175 0.00000 -0.00000 -0.00000 -0.00000 1.88175 A17 1.91137 0.00000 -0.00002 0.00001 -0.00001 1.91136 A18 1.92824 -0.00000 -0.00001 -0.00002 -0.00003 1.92822 A19 1.88675 -0.00000 0.00000 -0.00001 -0.00000 1.88674 A20 1.91210 0.00000 0.00000 0.00001 0.00001 1.91212 A21 1.81919 -0.00000 0.00003 -0.00001 0.00001 1.81921 A22 1.94320 -0.00001 0.00003 -0.00011 -0.00008 1.94312 A23 1.95895 0.00001 -0.00003 0.00014 0.00011 1.95905 A24 1.89911 0.00000 -0.00002 -0.00003 -0.00005 1.89906 A25 1.93087 -0.00000 -0.00002 0.00000 -0.00001 1.93086 A26 1.91032 0.00000 0.00001 0.00000 0.00002 1.91034 A27 2.08990 -0.00002 -0.00001 -0.00008 -0.00009 2.08981 A28 2.12205 0.00001 -0.00000 0.00003 0.00003 2.12208 A29 2.06494 0.00001 0.00002 0.00005 0.00007 2.06500 A30 2.07743 -0.00000 -0.00001 -0.00002 -0.00003 2.07741 A31 2.12495 -0.00000 0.00001 -0.00003 -0.00002 2.12493 A32 2.07946 0.00001 -0.00000 0.00005 0.00004 2.07950 A33 2.06652 0.00000 0.00000 0.00001 0.00001 2.06653 A34 2.08697 -0.00000 -0.00001 -0.00001 -0.00001 2.08695 A35 2.12908 -0.00000 0.00000 0.00000 0.00001 2.12909 A36 2.06329 -0.00000 -0.00001 -0.00001 -0.00002 2.06327 A37 2.06991 0.00000 0.00002 0.00002 0.00004 2.06995 A38 2.14932 -0.00000 -0.00001 -0.00001 -0.00002 2.14930 A39 2.09892 0.00001 0.00002 0.00004 0.00006 2.09897 A40 2.05428 0.00001 0.00002 0.00005 0.00007 2.05434 A41 2.09646 -0.00000 0.00000 0.00001 0.00001 2.09648 A42 2.13078 -0.00001 -0.00002 -0.00005 -0.00008 2.13071 A43 2.23312 0.00002 -0.00004 0.00010 0.00005 2.23317 A44 2.04278 -0.00001 0.00002 -0.00005 -0.00003 2.04275 A45 2.00703 -0.00001 0.00002 -0.00004 -0.00002 2.00700 A46 1.96755 -0.00001 0.00001 -0.00004 -0.00003 1.96753 A47 2.18603 0.00001 -0.00003 0.00006 0.00004 2.18607 A48 2.12814 -0.00001 0.00002 -0.00003 -0.00001 2.12813 A49 1.95274 -0.00000 -0.00000 -0.00002 -0.00003 1.95271 A50 2.09823 0.00000 0.00000 0.00001 0.00002 2.09824 A51 2.23217 0.00000 0.00000 0.00001 0.00001 2.23218 A52 2.00282 0.00000 0.00000 0.00001 0.00001 2.00284 A53 2.09919 -0.00000 -0.00000 -0.00000 -0.00001 2.09918 A54 2.18115 -0.00000 0.00000 -0.00000 -0.00000 2.18115 A55 2.11971 0.00000 0.00000 0.00001 0.00001 2.11973 A56 2.08573 -0.00000 0.00000 -0.00000 -0.00000 2.08573 A57 2.07774 -0.00000 -0.00000 -0.00001 -0.00001 2.07773 A58 2.10702 0.00000 0.00000 0.00001 0.00001 2.10703 A59 2.10380 -0.00000 -0.00000 -0.00001 -0.00001 2.10379 A60 2.07236 -0.00000 0.00000 0.00000 0.00000 2.07236 A61 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A62 2.10071 0.00000 0.00000 0.00001 0.00001 2.10071 A63 2.09205 -0.00000 -0.00000 -0.00000 -0.00001 2.09204 A64 2.09361 -0.00000 -0.00000 -0.00000 -0.00001 2.09360 A65 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A66 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A67 2.09022 0.00000 0.00000 0.00001 0.00001 2.09023 A68 2.09119 -0.00000 -0.00000 -0.00000 -0.00000 2.09119 A69 2.10177 -0.00000 -0.00000 -0.00001 -0.00001 2.10176 A70 2.10735 0.00000 -0.00000 0.00000 -0.00000 2.10735 A71 2.07644 -0.00000 0.00000 -0.00001 -0.00000 2.07643 A72 2.09940 0.00000 -0.00000 0.00001 0.00000 2.09940 A73 3.14165 -0.00000 0.00000 -0.00001 -0.00001 3.14165 A74 3.14215 -0.00003 -0.00026 -0.00024 -0.00051 3.14164 D1 -0.01467 0.00000 -0.00003 0.00006 0.00003 -0.01464 D2 3.06953 -0.00000 0.00001 -0.00005 -0.00004 3.06949 D3 0.00541 -0.00000 0.00002 -0.00005 -0.00002 0.00538 D4 3.13753 0.00000 0.00002 0.00002 0.00004 3.13757 D5 -2.98208 0.00000 -0.00022 -0.00002 -0.00024 -2.98231 D6 -0.93754 -0.00000 -0.00021 -0.00012 -0.00033 -0.93787 D7 1.21084 -0.00000 -0.00020 -0.00009 -0.00029 1.21055 D8 0.00313 0.00000 -0.00006 0.00014 0.00008 0.00321 D9 3.13433 0.00000 0.00000 0.00001 0.00001 3.13434 D10 -0.01165 -0.00000 0.00004 -0.00009 -0.00006 -0.01171 D11 3.13382 -0.00000 0.00002 -0.00003 -0.00002 3.13380 D12 -0.01329 0.00000 -0.00003 0.00006 0.00003 -0.01327 D13 -3.03332 0.00000 -0.00003 0.00003 0.00001 -3.03331 D14 0.00630 -0.00000 0.00006 -0.00013 -0.00007 0.00623 D15 -3.12511 -0.00000 -0.00000 0.00000 0.00000 -3.12511 D16 0.01660 0.00000 -0.00000 0.00002 0.00002 0.01662 D17 -3.12866 -0.00000 0.00002 -0.00003 -0.00002 -3.12867 D18 3.02331 0.00000 -0.00001 0.00006 0.00005 3.02335 D19 -0.12195 0.00000 0.00001 -0.00000 0.00001 -0.12194 D20 1.72666 0.00000 -0.00001 0.00003 0.00002 1.72667 D21 -0.39136 0.00000 -0.00001 0.00005 0.00004 -0.39133 D22 -2.47069 -0.00000 -0.00000 0.00003 0.00003 -2.47066 D23 -1.26728 -0.00000 -0.00000 -0.00001 -0.00001 -1.26729 D24 2.89788 0.00000 -0.00000 0.00001 0.00001 2.89789 D25 0.81856 -0.00000 0.00001 -0.00000 0.00000 0.81856 D26 0.02006 -0.00000 0.00002 -0.00005 -0.00003 0.02002 D27 -3.06632 0.00000 -0.00002 0.00005 0.00003 -3.06628 D28 -0.01622 -0.00000 -0.00000 0.00001 0.00001 -0.01621 D29 3.13138 0.00000 0.00000 0.00001 0.00001 3.13139 D30 1.18771 -0.00001 0.00001 -0.00012 -0.00011 1.18760 D31 -0.88711 0.00000 -0.00002 0.00002 -0.00000 -0.88711 D32 -2.98634 0.00000 -0.00002 0.00004 0.00002 -2.98632 D33 -3.00479 -0.00001 0.00002 -0.00013 -0.00012 -3.00490 D34 1.20358 0.00000 -0.00002 0.00001 -0.00000 1.20357 D35 -0.89566 0.00000 -0.00001 0.00003 0.00002 -0.89564 D36 -0.91270 -0.00001 0.00002 -0.00013 -0.00012 -0.91281 D37 -2.98752 0.00000 -0.00002 0.00001 -0.00001 -2.98752 D38 1.19643 0.00000 -0.00001 0.00002 0.00001 1.19645 D39 -0.08385 0.00000 -0.00003 0.00011 0.00007 -0.08377 D40 -3.10300 0.00000 -0.00002 0.00006 0.00004 -3.10296 D41 1.91149 -0.00000 0.00000 0.00001 0.00002 1.91150 D42 -1.10766 -0.00000 0.00001 -0.00003 -0.00002 -1.10768 D43 -2.25981 -0.00000 -0.00002 0.00000 -0.00002 -2.25983 D44 1.00423 -0.00000 -0.00001 -0.00004 -0.00006 1.00417 D45 0.20818 0.00000 -0.00008 0.00024 0.00016 0.20834 D46 -2.95898 0.00000 -0.00003 0.00018 0.00015 -2.95883 D47 -1.81571 0.00000 -0.00009 0.00017 0.00008 -1.81563 D48 1.30031 0.00000 -0.00004 0.00011 0.00007 1.30038 D49 2.37495 -0.00000 -0.00006 0.00021 0.00014 2.37509 D50 -0.79221 -0.00000 -0.00001 0.00014 0.00013 -0.79208 D51 -3.04078 -0.00000 0.00002 0.00002 0.00004 -3.04073 D52 0.04470 -0.00000 0.00000 0.00000 0.00000 0.04471 D53 -0.01764 0.00000 0.00001 0.00006 0.00008 -0.01756 D54 3.06784 0.00000 -0.00001 0.00004 0.00004 3.06787 D55 -0.01065 -0.00000 -0.00002 -0.00011 -0.00013 -0.01078 D56 3.06907 -0.00000 -0.00003 -0.00004 -0.00007 3.06900 D57 -3.03150 -0.00000 -0.00001 -0.00014 -0.00015 -3.03165 D58 0.04823 -0.00000 -0.00002 -0.00008 -0.00010 0.04813 D59 -3.13986 0.00000 0.00002 0.00003 0.00005 -3.13982 D60 -0.03622 0.00000 0.00001 -0.00000 0.00000 -0.03622 D61 0.05636 0.00000 0.00004 0.00005 0.00009 0.05645 D62 -3.12319 0.00000 0.00002 0.00002 0.00005 -3.12314 D63 -3.11993 -0.00000 -0.00003 -0.00008 -0.00012 -3.12004 D64 0.05952 -0.00000 -0.00004 -0.00007 -0.00012 0.05941 D65 0.06005 -0.00000 -0.00002 -0.00006 -0.00007 0.05998 D66 -3.04368 -0.00000 -0.00003 -0.00005 -0.00008 -3.04376 D67 -0.02938 0.00000 0.00001 0.00005 0.00006 -0.02932 D68 3.07252 0.00000 0.00002 0.00004 0.00006 3.07258 D69 3.05388 0.00000 -0.00000 0.00009 0.00009 3.05397 D70 -0.02438 0.00000 0.00001 0.00002 0.00003 -0.02435 D71 0.03391 0.00000 0.00000 0.00013 0.00014 0.03404 D72 3.11312 0.00000 0.00005 0.00002 0.00006 3.11318 D73 -3.08256 0.00000 -0.00005 0.00019 0.00015 -3.08241 D74 -0.00334 0.00000 -0.00001 0.00008 0.00007 -0.00327 D75 0.00482 0.00000 -0.00002 0.00003 0.00001 0.00483 D76 3.14008 0.00000 -0.00002 0.00003 0.00001 3.14009 D77 -3.12640 -0.00000 -0.00002 -0.00004 -0.00006 -3.12646 D78 0.00886 -0.00000 -0.00002 -0.00004 -0.00006 0.00880 D79 -3.08466 -0.00000 -0.00000 -0.00002 -0.00002 -3.08468 D80 0.05395 -0.00000 -0.00000 -0.00003 -0.00003 0.05392 D81 0.06359 -0.00000 -0.00000 -0.00002 -0.00003 0.06356 D82 -3.08098 -0.00000 0.00000 -0.00004 -0.00003 -3.08102 D83 3.14026 0.00000 0.00000 -0.00001 -0.00000 3.14026 D84 0.00438 -0.00000 -0.00000 -0.00001 -0.00001 0.00437 D85 0.00164 0.00000 -0.00000 0.00001 0.00000 0.00164 D86 -3.13424 0.00000 -0.00001 0.00000 -0.00000 -3.13424 D87 -3.14041 -0.00000 -0.00000 0.00000 0.00000 -3.14041 D88 0.00156 -0.00000 -0.00000 0.00001 0.00000 0.00156 D89 -0.00173 -0.00000 0.00000 -0.00001 -0.00001 -0.00174 D90 3.14024 -0.00000 0.00000 -0.00001 -0.00001 3.14023 D91 -0.00063 -0.00000 -0.00000 -0.00000 -0.00001 -0.00064 D92 -3.14016 0.00000 0.00000 -0.00000 0.00000 -3.14015 D93 3.13535 -0.00000 0.00000 -0.00000 -0.00000 3.13535 D94 -0.00418 0.00000 0.00001 0.00000 0.00001 -0.00417 D95 -0.00030 0.00000 0.00001 0.00000 0.00001 -0.00029 D96 -3.14049 0.00000 0.00002 0.00001 0.00003 -3.14047 D97 3.13923 0.00000 0.00000 -0.00000 0.00000 3.13923 D98 -0.00096 0.00000 0.00001 0.00001 0.00002 -0.00094 D99 0.00021 -0.00000 -0.00001 -0.00001 -0.00001 0.00019 D100 -3.14140 -0.00000 -0.00000 0.00000 -0.00000 -3.14140 D101 3.14040 -0.00000 -0.00002 -0.00001 -0.00003 3.14037 D102 -0.00121 -0.00000 -0.00001 -0.00001 -0.00002 -0.00122 D103 0.00082 0.00000 0.00000 0.00001 0.00001 0.00083 D104 -3.14115 0.00000 0.00000 0.00001 0.00001 -3.14114 D105 -3.14076 -0.00000 -0.00000 0.00000 0.00000 -3.14076 D106 0.00045 -0.00000 0.00000 -0.00000 0.00000 0.00045 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.000845 0.000006 NO RMS Displacement 0.000181 0.000004 NO Predicted change in Energy=-1.758154D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175302 5.357359 7.775135 2 9 0 0.039458 7.368124 1.070160 3 9 0 2.828841 10.167490 4.825203 4 8 0 2.568896 5.935503 5.052034 5 1 0 1.619354 5.752312 5.047542 6 7 0 4.946524 6.168263 1.652285 7 7 0 4.799208 8.214806 2.636240 8 7 0 4.641356 7.222354 3.555332 9 7 0 1.772871 7.738409 8.786597 10 7 0 0.083479 9.097074 16.079813 11 6 0 4.982152 7.522249 1.521558 12 6 0 4.720436 6.019672 2.946845 13 6 0 4.279349 7.531679 4.917652 14 6 0 2.759673 7.334992 5.156970 15 6 0 1.972532 8.099969 4.047746 16 6 0 1.290989 7.382886 3.062585 17 6 0 0.697458 8.074331 2.015302 18 6 0 0.724908 9.468185 1.939614 19 6 0 1.427121 10.160559 2.905538 20 6 0 2.045967 9.487023 3.924696 21 6 0 2.370259 7.854493 6.483643 22 6 0 2.086241 7.135403 7.626729 23 6 0 1.806013 5.513032 9.415831 24 6 0 1.626149 6.854401 9.786423 25 6 0 1.295637 7.315359 11.137447 26 6 0 1.202983 6.420630 12.213892 27 6 0 0.891165 6.872927 13.484877 28 6 0 0.665540 8.240985 13.701879 29 6 0 0.756912 9.145056 12.631450 30 6 0 1.069343 8.681498 11.365560 31 6 0 0.345786 8.711206 15.008104 32 1 0 5.157512 8.018600 0.576908 33 1 0 4.610979 5.090734 3.487144 34 1 0 1.256985 6.300220 3.066376 35 1 0 0.163747 9.958340 1.145142 36 1 0 2.317511 8.932458 6.595227 37 1 0 1.725430 4.634418 10.041470 38 1 0 1.379890 5.360337 12.066285 39 1 0 0.822381 6.176311 14.313002 40 1 0 0.582280 10.201881 12.801726 41 1 0 1.142532 9.372247 10.532827 42 1 0 4.564963 8.563722 5.111954 43 1 0 4.818887 6.868499 5.598259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318585 0.000000 3 F 5.680367 5.451371 0.000000 4 O 2.811484 4.930090 4.246027 0.000000 5 H 2.811552 4.574548 4.583241 0.967062 0.000000 6 N 6.769529 5.085060 5.526826 4.155188 4.771881 7 N 6.438798 5.081801 3.533678 4.000698 4.689321 8 N 5.231287 5.232092 3.683967 2.862027 3.676985 9 N 2.618092 7.917400 4.765307 4.222686 4.236588 10 N 9.344992 15.108967 11.633962 11.738174 11.630020 11 C 7.188350 4.965656 4.748485 4.561341 5.183981 12 C 5.498068 5.220328 4.930594 3.011317 3.755146 13 C 4.161717 5.727706 3.009987 2.343393 3.202904 14 C 3.332763 4.909448 2.852700 1.416326 1.953761 15 C 4.632111 3.624691 2.369039 2.459504 2.576009 16 C 5.205084 2.352935 3.636733 2.772341 2.589720 17 C 6.537709 1.350920 4.101177 4.159160 3.928886 18 C 7.283943 2.374036 3.638980 5.056411 4.926151 19 C 6.880660 3.618274 2.376969 4.874649 4.904873 20 C 5.647720 4.082179 1.373623 3.762665 3.923118 21 C 2.818091 5.913965 2.882824 2.402391 2.654319 22 C 1.786448 6.872560 4.194467 2.881280 2.963635 23 C 1.688933 8.729966 6.616950 4.450078 4.378818 24 C 2.566707 8.874387 6.085782 4.914019 4.865351 25 C 3.989075 10.145493 7.094349 6.368472 6.295622 26 C 4.666746 11.244300 8.442458 7.307070 7.209479 27 C 6.045420 12.453747 9.465658 8.649068 8.542520 28 C 6.761729 12.677310 9.337380 9.151930 9.055430 29 C 6.319990 11.719029 8.140992 8.428052 8.352854 30 C 5.016393 10.429807 6.933994 7.046258 6.985699 31 C 8.179930 14.005855 10.581956 10.572136 10.468516 32 H 8.233484 5.182750 5.299854 5.573777 6.135242 33 H 4.938671 5.650409 5.544354 2.707880 3.438364 34 H 4.889244 2.570539 4.529898 2.407689 2.087231 35 H 8.316981 2.594280 4.548551 6.101784 5.919307 36 H 3.767458 6.177623 2.218051 3.380293 3.605008 37 H 2.421013 9.528906 7.683869 5.224818 5.118618 38 H 4.364247 11.258007 8.811438 7.137524 7.033757 39 H 6.726425 13.319394 10.486836 9.427292 9.309334 40 H 7.160568 12.081162 8.286926 9.066771 9.000086 41 H 4.979037 9.735263 6.004417 6.624562 6.589359 42 H 4.804558 6.184315 2.380844 3.300820 4.072443 43 H 3.743110 6.602745 3.929535 2.496258 3.433100 6 7 8 9 10 6 N 0.000000 7 N 2.275568 0.000000 8 N 2.196775 1.361840 0.000000 9 N 7.964661 6.871139 5.988377 0.000000 10 N 15.504216 14.273968 13.459252 7.608615 0.000000 11 C 1.360749 1.324998 2.083822 7.945250 15.440850 12 C 1.322528 2.218400 1.350168 6.763497 14.263472 13 C 3.600923 2.437571 1.443138 4.614532 12.027037 14 C 4.292597 3.359740 2.473593 3.782950 11.383121 15 C 4.279527 3.161587 2.852245 4.756816 12.220204 16 C 4.102096 3.630628 3.390210 5.755251 13.185020 17 C 4.671129 4.150862 4.318784 6.864386 14.115008 18 C 5.366012 4.319279 4.795087 7.139434 14.159604 19 C 5.467656 3.902493 4.403020 6.369710 13.285252 20 C 4.958956 3.295298 3.464275 5.174004 12.318697 21 C 5.729095 4.564222 3.759320 2.382004 9.942829 22 C 6.694069 5.781893 4.807541 1.344287 8.905831 23 C 8.400285 7.888070 6.731004 2.312863 7.760228 24 C 8.812484 7.940033 6.932054 1.342628 6.856834 25 C 10.228055 9.238752 8.288001 2.435820 5.391736 26 C 11.208270 10.386689 9.350713 3.715867 4.833424 27 C 12.528077 11.608891 10.619882 4.858014 3.511821 28 C 12.954370 11.812547 10.945188 5.063474 2.593502 29 C 12.122549 10.821725 10.057913 4.218261 3.513833 30 C 10.756235 9.504247 8.711375 2.834682 4.834130 31 C 14.353092 13.158358 12.322118 6.456784 1.168872 32 H 2.150511 2.099459 3.125929 8.884441 16.347752 33 H 2.154151 3.243346 2.132926 6.568807 13.968691 34 H 3.953449 4.049445 3.541663 5.920764 13.362226 35 H 6.123466 5.172116 5.774393 8.118448 14.959700 36 H 6.243810 4.727306 4.191143 2.554308 9.745531 37 H 9.116279 8.780929 7.567696 3.348390 7.685890 38 H 11.037437 10.429068 9.302719 4.070137 5.634918 39 H 13.315494 12.502695 11.463257 5.821060 3.492628 40 H 12.634347 11.183382 10.528508 4.858751 3.495033 41 H 10.178404 8.778783 8.096250 2.473070 5.653881 42 H 4.225295 2.511129 2.056253 4.688275 11.860106 43 H 4.009655 3.253688 2.080933 4.494491 11.715529 11 12 13 14 15 11 C 0.000000 12 C 2.087505 0.000000 13 C 3.468065 2.522857 0.000000 14 C 4.265055 3.234086 1.550927 0.000000 15 C 3.971548 3.618093 2.530038 1.560499 0.000000 16 C 4.002358 3.692269 3.520470 2.558471 1.396155 17 C 4.348239 4.612348 4.641988 3.830069 2.399437 18 C 4.699528 5.373174 5.025217 4.363732 2.805851 19 C 4.638354 5.290990 4.369762 3.850775 2.418293 20 C 4.272773 4.486814 3.130068 2.580526 1.394437 21 C 5.617353 4.625888 2.490213 1.477019 2.480331 22 C 6.768239 5.484994 3.507970 2.567695 3.708429 23 C 8.743246 7.113250 5.515972 4.729367 5.961234 24 C 8.945209 7.553226 5.585974 4.790374 5.882503 25 C 10.300413 8.971846 6.901824 6.157101 7.165031 26 C 11.393932 9.920252 7.995847 7.284195 8.372475 27 C 12.660126 11.244620 9.236400 8.547447 9.577809 28 C 12.942563 11.706715 9.524987 8.844303 9.743224 29 C 11.996493 10.921040 8.632104 7.947027 8.732120 30 C 10.656374 9.554610 7.293952 6.573955 7.396238 31 C 14.310710 13.109382 10.894100 10.235509 11.097268 32 H 1.081425 3.131030 4.455370 5.214779 4.711415 33 H 3.148581 1.080199 2.848604 3.354451 4.041184 34 H 4.213868 3.476850 3.752119 2.774781 2.171219 35 H 5.412324 6.286704 6.087585 5.451197 3.892345 36 H 5.901789 5.250626 2.936877 2.194536 2.702168 37 H 9.567377 7.824493 6.416396 5.676364 6.927903 38 H 11.350833 9.734380 8.014021 7.317219 8.494338 39 H 13.517998 12.017025 10.102488 9.430195 10.507083 40 H 12.400866 11.477538 9.108069 8.449993 9.109501 41 H 9.968357 9.032624 6.690105 5.972051 6.660621 42 H 3.761602 3.344258 1.088320 2.184234 2.840476 43 H 4.132013 2.785713 1.092765 2.157015 3.467326 16 17 18 19 20 16 C 0.000000 17 C 1.388228 0.000000 18 C 2.435155 1.396177 0.000000 19 C 2.785437 2.382703 1.380395 0.000000 20 C 2.395959 2.731293 2.384554 1.369417 0.000000 21 C 3.618132 4.776261 5.095035 4.360079 3.052627 22 C 4.639514 5.856486 6.295902 5.645853 4.385977 23 C 6.642691 7.909297 8.526772 8.007933 6.782533 24 C 6.752898 7.920924 8.319646 7.636549 6.439472 25 C 8.075146 9.173189 9.463642 8.710728 7.569868 26 C 9.202179 10.344154 10.727391 10.034080 8.878297 27 C 10.442418 11.533952 11.834530 11.091356 9.978183 28 C 10.692151 11.687809 11.826260 10.992077 9.952462 29 C 9.744417 10.670173 10.696765 9.801724 8.808301 30 C 8.406837 9.377328 9.464986 8.595790 7.547790 31 C 12.056254 13.013155 13.095884 12.236912 11.239860 32 H 4.640336 4.686595 4.858626 4.891454 4.800590 33 H 4.056666 5.136518 6.054624 6.014843 5.108629 34 H 1.083207 2.136656 3.404218 3.867432 3.393364 35 H 3.402973 2.142782 1.089192 2.176235 3.389810 36 H 3.991802 4.933221 4.949557 3.989340 2.740988 37 H 7.513165 8.792560 9.487171 9.030435 7.814439 38 H 9.228500 10.433299 10.947733 10.342323 9.151976 39 H 11.324633 12.443935 12.804166 12.098355 10.971549 40 H 10.163654 10.994848 10.887797 9.932271 9.025246 41 H 7.732019 8.627336 8.603890 7.673198 6.670590 42 H 4.038959 4.978590 5.062392 4.155023 2.933839 43 H 4.374963 5.592656 6.074925 5.439897 4.164921 21 22 23 24 25 21 C 0.000000 22 C 1.380001 0.000000 23 C 3.794541 2.431358 0.000000 24 C 3.530190 2.225966 1.403196 0.000000 25 C 4.806596 3.603134 2.544175 1.465260 0.000000 26 C 6.021150 4.725791 3.002753 2.501965 1.402804 27 C 7.222774 5.984563 4.386729 3.770822 2.422761 28 C 7.426868 6.336256 5.206977 4.263353 2.798235 29 C 6.485674 5.554552 4.963105 3.754577 2.422820 30 C 5.119515 4.171732 3.792532 2.478304 1.403417 31 C 8.803345 7.745775 6.605611 5.687970 4.222865 32 H 6.533394 7.740331 9.779416 9.931821 11.266482 33 H 4.651687 5.262237 6.572328 7.190316 8.629460 34 H 3.915720 4.709780 6.421579 6.752958 8.134752 35 H 6.147720 7.326386 9.532161 9.297570 10.397725 36 H 1.085008 2.084919 4.462053 3.870405 4.928590 37 H 4.841779 3.495152 1.081610 2.236790 2.928026 38 H 6.194153 4.833161 2.688829 2.736903 2.166091 39 H 8.155433 6.871932 5.038825 4.647124 3.406692 40 H 6.973182 6.200465 5.911608 4.624644 3.407449 41 H 4.495196 3.786748 4.072030 2.670310 2.149370 42 H 2.683517 3.808970 5.953308 5.780058 6.968032 43 H 2.784217 3.413690 5.048620 5.266355 6.579937 26 27 28 29 30 26 C 0.000000 27 C 1.384632 0.000000 28 C 2.411772 1.403418 0.000000 29 C 2.792101 2.430830 1.404105 0.000000 30 C 2.418481 2.791806 2.411534 1.383827 0.000000 31 C 3.713374 2.448863 1.424631 2.450660 3.713831 32 H 12.393999 13.642945 13.874154 12.882010 11.556279 33 H 9.462514 10.815169 11.394357 10.719593 9.354475 34 H 9.148468 10.440641 10.827295 9.991687 8.636096 35 H 11.666732 12.740407 12.683562 11.530331 10.339602 36 H 6.254666 7.330989 7.328823 6.238321 4.937305 37 H 2.860581 4.190939 5.246836 5.290735 4.308425 38 H 1.085037 2.130536 3.388746 3.877062 3.408455 39 H 2.147281 1.084341 2.158923 3.412528 3.876128 40 H 3.876684 3.412336 2.159240 1.084605 2.147409 41 H 3.397304 3.876130 3.398553 2.145818 1.084405 42 H 8.144524 9.298463 9.439093 8.448788 7.165251 43 H 7.552612 8.810548 9.208836 8.434935 7.113916 31 32 33 34 35 31 C 0.000000 32 H 15.227995 0.000000 33 H 12.807505 4.164201 0.000000 34 H 12.216710 4.936030 3.590149 0.000000 35 H 13.920136 5.387316 6.996887 4.274126 0.000000 36 H 8.643677 6.717210 5.447845 4.528376 5.949333 37 H 6.571991 10.621196 7.175918 7.186534 10.484639 38 H 4.577335 12.383157 9.171383 9.049688 11.911842 39 H 2.671329 14.521284 11.520900 11.255703 13.716052 40 H 2.673228 13.234260 11.362907 10.509768 11.666637 41 H 4.593460 10.820017 8.944446 8.074550 9.456752 42 H 10.759042 4.605965 3.834549 4.500061 6.086974 43 H 10.580613 5.162496 2.767757 4.406872 7.144767 36 37 38 39 40 36 H 0.000000 37 H 5.540785 0.000000 38 H 6.600883 2.178585 0.000000 39 H 8.330415 4.630218 2.454459 0.000000 40 H 6.568340 6.318422 4.961613 4.306601 0.000000 41 H 4.132637 4.798774 4.301541 4.960466 2.479934 42 H 2.717924 6.913936 8.292713 10.215965 8.813508 43 H 3.392750 5.856852 7.479078 9.612384 8.997233 41 42 43 41 H 0.000000 42 H 6.461627 0.000000 43 H 6.643365 1.781783 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): 0.3450009 0.0570262 0.0542939 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 2809.4392981740 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-20331.chk" B after Tr= 0.000118 -0.000027 0.000003 Rot= 1.000000 -0.000000 0.000001 -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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3397. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2077 684. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3397. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 1100 491. Error on total polarization charges = 0.00977 SCF Done: E(RM06L) = -1754.61756847 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0065 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 -0.000000509 -0.000004321 -0.000005657 2 9 0.000003377 0.000001830 -0.000000061 3 9 0.000012277 0.000005692 0.000007251 4 8 -0.000005885 -0.000001976 0.000008939 5 1 0.000009016 0.000000861 0.000002482 6 7 -0.000004606 -0.000002850 0.000009052 7 7 0.000000616 0.000002577 0.000002409 8 7 -0.000007452 -0.000000602 0.000002542 9 7 -0.000001939 0.000000430 0.000003374 10 7 0.000001154 0.000004553 0.000003092 11 6 0.000006278 -0.000002898 -0.000000317 12 6 0.000005162 -0.000010133 -0.000003676 13 6 0.000010806 -0.000002479 -0.000003331 14 6 0.000002696 -0.000004325 -0.000004988 15 6 0.000000053 -0.000000036 0.000001795 16 6 0.000001393 -0.000001592 -0.000003801 17 6 -0.000002114 -0.000004642 -0.000001331 18 6 0.000001437 0.000007128 -0.000002693 19 6 0.000008871 -0.000003414 0.000004297 20 6 -0.000012481 -0.000004286 -0.000015128 21 6 -0.000004594 0.000001265 0.000007949 22 6 -0.000000663 0.000002781 -0.000000727 23 6 -0.000002628 0.000002216 0.000003638 24 6 0.000001315 0.000001531 -0.000010146 25 6 -0.000001625 -0.000002206 0.000002449 26 6 -0.000003331 -0.000000501 -0.000001834 27 6 -0.000001912 -0.000002731 0.000002062 28 6 0.000000419 0.000005325 0.000005928 29 6 -0.000000841 0.000004830 -0.000003342 30 6 -0.000001424 0.000006421 0.000000550 31 6 -0.000009319 -0.000001424 -0.000010090 32 1 0.000001867 -0.000002460 0.000004072 33 1 -0.000000154 -0.000000010 0.000000432 34 1 0.000002913 0.000003601 0.000001189 35 1 0.000004785 -0.000002695 0.000000180 36 1 0.000000611 -0.000003005 -0.000001784 37 1 -0.000002730 0.000002782 -0.000001703 38 1 -0.000003585 0.000004101 0.000000761 39 1 -0.000003212 0.000004130 -0.000002578 40 1 0.000000049 -0.000000372 -0.000001583 41 1 -0.000000321 -0.000000863 0.000000117 42 1 -0.000000562 -0.000003289 -0.000000201 43 1 -0.000003212 0.000001059 0.000000411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015128 RMS 0.000004440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018716 RMS 0.000003240 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= -1.07D-08 DEPred=-1.76D-08 R= 6.10D-01 Trust test= 6.10D-01 RLast= 9.84D-04 DXMaxT set to 3.83D-01 ITU= 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00200 0.00588 0.00912 0.01036 0.01184 Eigenvalues --- 0.01192 0.01528 0.01580 0.01683 0.01787 Eigenvalues --- 0.01805 0.01827 0.01999 0.02041 0.02049 Eigenvalues --- 0.02066 0.02120 0.02127 0.02154 0.02170 Eigenvalues --- 0.02172 0.02188 0.02206 0.02209 0.02216 Eigenvalues --- 0.02237 0.02287 0.02303 0.02351 0.02386 Eigenvalues --- 0.02450 0.02479 0.02483 0.03609 0.04956 Eigenvalues --- 0.05232 0.05514 0.06399 0.06987 0.07354 Eigenvalues --- 0.08267 0.08556 0.09308 0.12640 0.13285 Eigenvalues --- 0.15669 0.15835 0.15978 0.15999 0.16002 Eigenvalues --- 0.16003 0.16005 0.16026 0.16104 0.16222 Eigenvalues --- 0.16363 0.17711 0.20385 0.21998 0.22235 Eigenvalues --- 0.22825 0.22984 0.23457 0.23632 0.23959 Eigenvalues --- 0.24029 0.24055 0.24838 0.24953 0.24971 Eigenvalues --- 0.25012 0.25058 0.25501 0.26074 0.26155 Eigenvalues --- 0.26554 0.28788 0.32166 0.33390 0.34184 Eigenvalues --- 0.34265 0.34673 0.34856 0.35023 0.35073 Eigenvalues --- 0.35141 0.35181 0.35264 0.35458 0.35611 Eigenvalues --- 0.35862 0.36134 0.37396 0.38120 0.39193 Eigenvalues --- 0.40277 0.41098 0.41462 0.41916 0.42294 Eigenvalues --- 0.43405 0.44432 0.44748 0.45195 0.45824 Eigenvalues --- 0.46311 0.46600 0.46672 0.47036 0.48859 Eigenvalues --- 0.48914 0.50840 0.51120 0.51626 0.52940 Eigenvalues --- 0.53230 0.54280 0.55001 0.55414 0.56428 Eigenvalues --- 0.58865 0.65598 1.22580 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-6.13769845D-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. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.03351 -0.26393 0.23042 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020514 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 3.37590 0.00000 0.00001 0.00000 0.00001 3.37591 R2 3.19162 -0.00000 -0.00001 0.00001 0.00000 3.19162 R3 2.55287 -0.00000 -0.00001 0.00000 -0.00000 2.55286 R4 2.59577 0.00001 0.00002 0.00001 0.00003 2.59580 R5 1.82748 -0.00001 -0.00001 -0.00000 -0.00001 1.82747 R6 2.67647 -0.00000 0.00002 -0.00003 -0.00000 2.67646 R7 2.57144 0.00000 0.00000 -0.00000 0.00000 2.57144 R8 2.49922 -0.00001 -0.00000 -0.00001 -0.00001 2.49920 R9 2.57350 -0.00000 0.00000 -0.00000 -0.00000 2.57350 R10 2.50388 -0.00000 -0.00000 0.00000 -0.00000 2.50388 R11 2.55145 0.00000 0.00000 0.00001 0.00001 2.55145 R12 2.72714 -0.00001 -0.00001 -0.00001 -0.00002 2.72712 R13 2.54033 -0.00000 -0.00000 -0.00000 -0.00000 2.54033 R14 2.53720 -0.00001 -0.00000 -0.00001 -0.00001 2.53719 R15 2.20885 0.00000 0.00000 0.00000 0.00000 2.20885 R16 2.04360 -0.00000 -0.00000 -0.00000 -0.00000 2.04359 R17 2.04128 -0.00000 -0.00000 0.00000 -0.00000 2.04128 R18 2.93083 -0.00000 -0.00001 0.00000 -0.00001 2.93082 R19 2.05663 -0.00000 -0.00001 -0.00000 -0.00001 2.05662 R20 2.06503 -0.00000 -0.00001 -0.00000 -0.00001 2.06502 R21 2.94892 0.00000 -0.00004 0.00004 0.00000 2.94892 R22 2.79116 -0.00000 0.00001 -0.00001 0.00001 2.79117 R23 2.63835 0.00000 -0.00000 0.00000 -0.00000 2.63835 R24 2.63510 0.00000 0.00001 -0.00001 -0.00000 2.63510 R25 2.62337 0.00000 0.00000 -0.00000 0.00000 2.62337 R26 2.04696 -0.00000 -0.00000 -0.00001 -0.00001 2.04696 R27 2.63839 0.00000 0.00001 0.00000 0.00001 2.63840 R28 2.60857 0.00000 0.00001 -0.00001 0.00000 2.60857 R29 2.05828 -0.00000 -0.00000 -0.00000 -0.00001 2.05827 R30 2.58782 -0.00001 -0.00001 -0.00000 -0.00001 2.58781 R31 2.60782 -0.00001 -0.00000 -0.00001 -0.00001 2.60781 R32 2.05037 -0.00000 -0.00000 -0.00000 -0.00001 2.05036 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65165 R34 2.04395 -0.00000 -0.00000 -0.00000 -0.00001 2.04394 R35 2.76894 0.00000 0.00000 0.00000 0.00001 2.76895 R36 2.65092 -0.00000 -0.00000 -0.00000 -0.00000 2.65091 R37 2.65207 0.00000 0.00000 0.00000 0.00000 2.65208 R38 2.61657 -0.00000 0.00000 -0.00000 0.00000 2.61657 R39 2.05042 -0.00000 -0.00001 -0.00000 -0.00001 2.05042 R40 2.65207 0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04911 -0.00000 -0.00001 -0.00000 -0.00001 2.04910 R42 2.65337 0.00000 0.00000 0.00000 0.00000 2.65338 R43 2.69216 -0.00000 -0.00001 -0.00000 -0.00001 2.69215 R44 2.61505 -0.00000 -0.00000 -0.00000 -0.00000 2.61505 R45 2.04961 -0.00000 -0.00001 0.00000 -0.00001 2.04960 R46 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04922 A1 1.54886 -0.00001 -0.00000 -0.00001 -0.00001 1.54884 A2 1.89629 0.00000 -0.00000 0.00001 0.00000 1.89630 A3 1.78269 0.00000 0.00000 0.00001 0.00001 1.78270 A4 1.77507 -0.00000 0.00000 -0.00001 -0.00001 1.77506 A5 1.91581 0.00000 -0.00000 0.00001 0.00001 1.91582 A6 2.10594 -0.00000 -0.00001 -0.00001 -0.00002 2.10593 A7 2.25371 0.00000 0.00001 0.00000 0.00001 2.25372 A8 1.95266 -0.00001 0.00000 -0.00001 -0.00001 1.95265 A9 2.02156 0.00000 -0.00000 0.00000 -0.00000 2.02156 A10 2.14702 0.00000 0.00000 0.00001 0.00001 2.14703 A11 2.11456 -0.00000 -0.00000 -0.00001 -0.00001 2.11455 A12 1.92952 -0.00000 -0.00000 -0.00001 -0.00001 1.92950 A13 2.21874 0.00000 0.00001 -0.00000 0.00001 2.21875 A14 2.13492 0.00000 -0.00001 0.00002 0.00001 2.13493 A15 1.94365 -0.00001 -0.00002 -0.00002 -0.00004 1.94361 A16 1.88175 0.00000 0.00000 0.00000 0.00000 1.88175 A17 1.91136 0.00000 0.00002 0.00001 0.00003 1.91139 A18 1.92822 0.00000 0.00001 -0.00001 -0.00000 1.92822 A19 1.88674 0.00000 -0.00000 0.00000 -0.00000 1.88674 A20 1.91212 -0.00000 -0.00000 0.00001 0.00001 1.91213 A21 1.81921 -0.00000 -0.00002 -0.00001 -0.00002 1.81918 A22 1.94312 0.00001 -0.00000 0.00003 0.00003 1.94315 A23 1.95905 -0.00001 -0.00001 -0.00002 -0.00003 1.95902 A24 1.89906 -0.00001 0.00002 -0.00003 -0.00001 1.89906 A25 1.93086 0.00001 0.00002 0.00001 0.00003 1.93088 A26 1.91034 0.00000 -0.00001 0.00001 -0.00000 1.91033 A27 2.08981 0.00001 0.00002 -0.00001 0.00001 2.08982 A28 2.12208 -0.00000 -0.00001 -0.00001 -0.00001 2.12206 A29 2.06500 -0.00000 -0.00002 0.00001 -0.00001 2.06500 A30 2.07741 0.00000 0.00001 -0.00001 -0.00000 2.07741 A31 2.12493 -0.00000 -0.00001 -0.00001 -0.00002 2.12492 A32 2.07950 0.00000 -0.00000 0.00002 0.00002 2.07952 A33 2.06653 0.00000 -0.00000 0.00001 0.00001 2.06653 A34 2.08695 -0.00000 0.00000 -0.00001 -0.00000 2.08695 A35 2.12909 -0.00000 -0.00000 0.00000 0.00000 2.12909 A36 2.06327 -0.00000 0.00001 -0.00001 -0.00000 2.06327 A37 2.06995 -0.00000 -0.00002 0.00001 -0.00001 2.06994 A38 2.14930 0.00000 0.00001 0.00000 0.00001 2.14931 A39 2.09897 0.00000 -0.00002 0.00001 -0.00000 2.09897 A40 2.05434 -0.00000 -0.00002 0.00001 -0.00001 2.05433 A41 2.09648 -0.00000 -0.00000 -0.00000 -0.00000 2.09647 A42 2.13071 0.00000 0.00002 -0.00001 0.00001 2.13072 A43 2.23317 -0.00002 0.00001 -0.00005 -0.00004 2.23313 A44 2.04275 0.00001 -0.00001 0.00002 0.00001 2.04276 A45 2.00700 0.00001 -0.00000 0.00003 0.00003 2.00703 A46 1.96753 0.00001 -0.00000 0.00001 0.00001 1.96754 A47 2.18607 -0.00001 0.00001 -0.00003 -0.00002 2.18605 A48 2.12813 0.00001 -0.00000 0.00001 0.00001 2.12814 A49 1.95271 0.00000 0.00000 -0.00000 0.00000 1.95272 A50 2.09824 -0.00000 -0.00000 -0.00000 -0.00001 2.09824 A51 2.23218 -0.00000 -0.00000 0.00001 0.00000 2.23219 A52 2.00284 0.00000 -0.00000 0.00001 0.00001 2.00284 A53 2.09918 -0.00000 0.00000 -0.00001 -0.00000 2.09918 A54 2.18115 -0.00000 -0.00000 -0.00000 -0.00000 2.18115 A55 2.11973 0.00000 0.00000 0.00001 0.00001 2.11973 A56 2.08573 -0.00000 -0.00000 -0.00000 -0.00001 2.08572 A57 2.07773 0.00000 0.00000 -0.00000 -0.00000 2.07773 A58 2.10703 -0.00000 -0.00000 0.00000 0.00000 2.10703 A59 2.10379 0.00000 0.00000 -0.00000 0.00000 2.10379 A60 2.07236 -0.00000 -0.00000 -0.00000 -0.00000 2.07235 A61 2.09043 -0.00000 -0.00000 0.00000 -0.00000 2.09043 A62 2.10071 0.00000 -0.00000 0.00000 0.00000 2.10071 A63 2.09204 0.00000 0.00000 -0.00000 -0.00000 2.09204 A64 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A65 2.09394 -0.00000 -0.00000 0.00000 0.00000 2.09394 A66 2.09564 0.00000 -0.00000 0.00000 0.00000 2.09564 A67 2.09023 -0.00000 -0.00000 0.00000 0.00000 2.09023 A68 2.09119 0.00000 0.00000 -0.00000 -0.00000 2.09119 A69 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A70 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A71 2.07643 -0.00000 -0.00000 -0.00001 -0.00001 2.07642 A72 2.09940 0.00000 0.00000 0.00001 0.00001 2.09941 A73 3.14165 -0.00000 -0.00000 0.00000 -0.00000 3.14165 A74 3.14164 0.00001 -0.00019 0.00030 0.00012 3.14176 D1 -0.01464 0.00000 0.00002 -0.00000 0.00001 -0.01463 D2 3.06949 0.00000 0.00001 -0.00000 0.00000 3.06950 D3 0.00538 -0.00000 -0.00002 0.00000 -0.00001 0.00537 D4 3.13757 -0.00000 -0.00001 0.00002 0.00001 3.13758 D5 -2.98231 0.00000 0.00014 -0.00018 -0.00004 -2.98235 D6 -0.93787 -0.00000 0.00016 -0.00020 -0.00004 -0.93791 D7 1.21055 -0.00000 0.00014 -0.00018 -0.00004 1.21051 D8 0.00321 -0.00000 0.00002 -0.00006 -0.00004 0.00317 D9 3.13434 -0.00000 -0.00000 -0.00001 -0.00001 3.13433 D10 -0.01171 0.00000 -0.00001 0.00005 0.00004 -0.01167 D11 3.13380 0.00000 -0.00000 0.00001 0.00000 3.13381 D12 -0.01327 -0.00000 0.00002 -0.00001 0.00001 -0.01326 D13 -3.03331 -0.00000 0.00001 -0.00003 -0.00002 -3.03333 D14 0.00623 0.00000 -0.00002 0.00004 0.00002 0.00625 D15 -3.12511 -0.00000 -0.00000 -0.00001 -0.00001 -3.12512 D16 0.01662 -0.00000 -0.00001 -0.00003 -0.00004 0.01658 D17 -3.12867 0.00000 -0.00001 0.00001 0.00000 -3.12867 D18 3.02335 -0.00000 0.00000 -0.00001 -0.00001 3.02335 D19 -0.12194 0.00000 -0.00000 0.00003 0.00003 -0.12191 D20 1.72667 0.00000 0.00001 0.00003 0.00004 1.72671 D21 -0.39133 0.00000 0.00001 0.00005 0.00006 -0.39127 D22 -2.47066 -0.00000 0.00001 0.00002 0.00003 -2.47063 D23 -1.26729 -0.00000 0.00000 0.00000 0.00000 -1.26729 D24 2.89789 0.00000 0.00000 0.00002 0.00003 2.89792 D25 0.81856 -0.00000 -0.00000 -0.00000 -0.00001 0.81855 D26 0.02002 0.00000 -0.00001 0.00000 -0.00001 0.02002 D27 -3.06628 0.00000 -0.00000 0.00001 0.00000 -3.06628 D28 -0.01621 -0.00000 -0.00000 -0.00000 -0.00001 -0.01621 D29 3.13139 -0.00000 -0.00001 -0.00001 -0.00002 3.13137 D30 1.18760 0.00001 -0.00002 0.00001 -0.00000 1.18760 D31 -0.88711 -0.00000 -0.00002 -0.00001 -0.00003 -0.88713 D32 -2.98632 -0.00000 -0.00003 -0.00001 -0.00004 -2.98636 D33 -3.00490 0.00000 -0.00002 -0.00000 -0.00002 -3.00493 D34 1.20357 -0.00000 -0.00002 -0.00002 -0.00005 1.20353 D35 -0.89564 -0.00000 -0.00003 -0.00002 -0.00006 -0.89570 D36 -0.91281 0.00000 -0.00002 0.00001 -0.00001 -0.91282 D37 -2.98752 -0.00000 -0.00002 -0.00001 -0.00004 -2.98756 D38 1.19645 -0.00000 -0.00004 -0.00001 -0.00005 1.19640 D39 -0.08377 -0.00000 0.00000 -0.00001 -0.00000 -0.08377 D40 -3.10296 -0.00000 0.00001 0.00004 0.00004 -3.10292 D41 1.91150 -0.00000 -0.00000 -0.00001 -0.00001 1.91149 D42 -1.10768 -0.00000 -0.00000 0.00003 0.00003 -1.10765 D43 -2.25983 0.00000 0.00003 -0.00001 0.00001 -2.25981 D44 1.00417 0.00000 0.00003 0.00003 0.00006 1.00423 D45 0.20834 -0.00000 0.00003 -0.00007 -0.00004 0.20830 D46 -2.95883 -0.00000 0.00000 -0.00004 -0.00004 -2.95887 D47 -1.81563 -0.00000 0.00004 -0.00005 -0.00001 -1.81564 D48 1.30038 -0.00000 0.00002 -0.00003 -0.00001 1.30037 D49 2.37509 0.00000 0.00001 -0.00003 -0.00002 2.37507 D50 -0.79208 0.00000 -0.00001 -0.00001 -0.00002 -0.79210 D51 -3.04073 0.00000 -0.00001 0.00003 0.00001 -3.04072 D52 0.04471 0.00000 -0.00000 0.00001 0.00000 0.04471 D53 -0.01756 -0.00000 -0.00002 -0.00001 -0.00003 -0.01759 D54 3.06787 -0.00000 -0.00000 -0.00004 -0.00004 3.06783 D55 -0.01078 0.00000 0.00003 -0.00002 0.00001 -0.01077 D56 3.06900 -0.00000 0.00002 -0.00007 -0.00005 3.06895 D57 -3.03165 0.00000 0.00003 0.00002 0.00005 -3.03160 D58 0.04813 -0.00000 0.00002 -0.00003 -0.00000 0.04812 D59 -3.13982 -0.00000 -0.00001 -0.00000 -0.00001 -3.13983 D60 -0.03622 0.00000 -0.00000 0.00004 0.00004 -0.03618 D61 0.05645 0.00000 -0.00002 0.00002 0.00000 0.05645 D62 -3.12314 0.00000 -0.00002 0.00006 0.00005 -3.12309 D63 -3.12004 0.00000 0.00002 0.00002 0.00004 -3.12000 D64 0.05941 0.00000 0.00003 -0.00002 0.00001 0.05942 D65 0.05998 -0.00000 0.00002 -0.00003 -0.00001 0.05997 D66 -3.04376 -0.00000 0.00003 -0.00007 -0.00004 -3.04379 D67 -0.02932 -0.00000 -0.00001 -0.00001 -0.00003 -0.02935 D68 3.07258 -0.00000 -0.00002 0.00002 0.00000 3.07258 D69 3.05397 -0.00000 -0.00001 -0.00001 -0.00003 3.05394 D70 -0.02435 0.00000 -0.00001 0.00004 0.00003 -0.02432 D71 0.03404 -0.00000 -0.00002 -0.00001 -0.00003 0.03401 D72 3.11318 -0.00000 -0.00003 -0.00001 -0.00004 3.11315 D73 -3.08241 -0.00000 0.00000 -0.00003 -0.00003 -3.08244 D74 -0.00327 -0.00000 -0.00001 -0.00003 -0.00004 -0.00331 D75 0.00483 0.00000 0.00001 -0.00000 0.00001 0.00484 D76 3.14009 0.00000 0.00002 0.00000 0.00003 3.14012 D77 -3.12646 0.00000 0.00001 -0.00002 -0.00002 -3.12648 D78 0.00880 0.00000 0.00001 -0.00002 -0.00000 0.00880 D79 -3.08468 -0.00000 -0.00011 -0.00018 -0.00030 -3.08498 D80 0.05392 -0.00000 -0.00011 -0.00018 -0.00030 0.05362 D81 0.06356 -0.00000 -0.00012 -0.00019 -0.00031 0.06325 D82 -3.08102 -0.00000 -0.00012 -0.00019 -0.00031 -3.08133 D83 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 D84 0.00437 -0.00000 -0.00000 -0.00001 -0.00002 0.00436 D85 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D86 -3.13424 0.00000 -0.00000 -0.00001 -0.00002 -3.13426 D87 -3.14041 0.00000 -0.00000 0.00000 0.00000 -3.14041 D88 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D89 -0.00174 0.00000 -0.00000 0.00000 0.00000 -0.00174 D90 3.14023 0.00000 -0.00000 0.00000 0.00000 3.14023 D91 -0.00064 0.00000 -0.00000 0.00001 0.00000 -0.00064 D92 -3.14015 -0.00000 -0.00000 -0.00000 -0.00001 -3.14016 D93 3.13535 0.00000 0.00000 0.00001 0.00002 3.13536 D94 -0.00417 -0.00000 0.00000 0.00001 0.00001 -0.00416 D95 -0.00029 -0.00000 0.00000 -0.00001 -0.00000 -0.00030 D96 -3.14047 -0.00000 0.00001 -0.00002 -0.00001 -3.14048 D97 3.13923 -0.00000 0.00000 0.00000 0.00001 3.13924 D98 -0.00094 -0.00000 0.00001 -0.00001 -0.00000 -0.00094 D99 0.00019 0.00000 -0.00000 0.00001 0.00000 0.00020 D100 -3.14140 0.00000 0.00000 0.00001 0.00001 -3.14139 D101 3.14037 0.00000 -0.00001 0.00002 0.00001 3.14038 D102 -0.00122 0.00000 0.00000 0.00002 0.00002 -0.00121 D103 0.00083 -0.00000 0.00000 -0.00001 -0.00000 0.00083 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D105 -3.14076 -0.00000 -0.00000 -0.00000 -0.00001 -3.14077 D106 0.00045 -0.00000 -0.00001 -0.00000 -0.00001 0.00044 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001086 0.000006 NO RMS Displacement 0.000205 0.000004 NO Predicted change in Energy=-4.622847D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175371 5.357459 7.775077 2 9 0 0.039513 7.367916 1.070140 3 9 0 2.828791 10.167552 4.825064 4 8 0 2.569024 5.935582 5.052164 5 1 0 1.619505 5.752308 5.047719 6 7 0 4.946465 6.168226 1.652396 7 7 0 4.799122 8.214835 2.636211 8 7 0 4.641316 7.222436 3.555366 9 7 0 1.772825 7.738478 8.786599 10 7 0 0.083592 9.096951 16.079873 11 6 0 4.982070 7.522205 1.521576 12 6 0 4.720437 6.019707 2.946969 13 6 0 4.279344 7.531855 4.917664 14 6 0 2.759684 7.335093 5.156998 15 6 0 1.972502 8.099968 4.047732 16 6 0 1.291007 7.382812 3.062592 17 6 0 0.697457 8.074186 2.015270 18 6 0 0.724883 9.468040 1.939502 19 6 0 1.427078 10.160481 2.905389 20 6 0 2.045901 9.487017 3.924598 21 6 0 2.370210 7.854620 6.483647 22 6 0 2.086221 7.135509 7.626721 23 6 0 1.806061 5.513085 9.415774 24 6 0 1.626146 6.854437 9.786396 25 6 0 1.295636 7.315351 11.137439 26 6 0 1.202678 6.420554 12.213800 27 6 0 0.890868 6.872817 13.484799 28 6 0 0.665556 8.240913 13.701901 29 6 0 0.757236 9.145053 12.631553 30 6 0 1.069656 8.681527 11.365651 31 6 0 0.345798 8.711097 15.008132 32 1 0 5.157389 8.018502 0.576892 33 1 0 4.611020 5.090805 3.487333 34 1 0 1.257071 6.300148 3.066437 35 1 0 0.163737 9.958127 1.144982 36 1 0 2.317392 8.932581 6.595203 37 1 0 1.725530 4.634454 10.041391 38 1 0 1.379323 5.360231 12.066118 39 1 0 0.821842 6.176149 14.312856 40 1 0 0.582855 10.201904 12.801905 41 1 0 1.143082 9.372321 10.532979 42 1 0 4.564887 8.563933 5.111865 43 1 0 4.818919 6.868770 5.598328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318469 0.000000 3 F 5.680363 5.451374 0.000000 4 O 2.811306 4.930164 4.246012 0.000000 5 H 2.811293 4.574680 4.583266 0.967055 0.000000 6 N 6.769307 5.084924 5.526750 4.155090 4.771778 7 N 6.438681 5.081705 3.533608 4.000645 4.689283 8 N 5.231155 5.232027 3.683896 2.861956 3.676919 9 N 2.618105 7.917412 4.765419 4.222602 4.236461 10 N 9.344998 15.109056 11.634132 11.738057 11.629879 11 C 7.188182 4.965528 4.748422 4.561274 5.183924 12 C 5.497868 5.220268 4.930535 3.011229 3.755054 13 C 4.161671 5.727694 3.009913 2.343367 3.202881 14 C 3.332686 4.909461 2.852679 1.416324 1.953755 15 C 4.632020 3.624692 2.369046 2.459531 2.576061 16 C 5.204965 2.352939 3.636738 2.772400 2.589824 17 C 6.537599 1.350918 4.101183 4.159221 3.929000 18 C 7.283867 2.374035 3.638986 5.056460 4.926259 19 C 6.880612 3.618272 2.376973 4.874675 4.904957 20 C 5.647671 4.082169 1.373639 3.762679 3.923170 21 C 2.818078 5.913973 2.882854 2.402368 2.654272 22 C 1.786455 6.872537 4.194517 2.881192 2.963498 23 C 1.688934 8.729873 6.616997 4.449911 4.378576 24 C 2.566709 8.874355 6.085877 4.913885 4.865161 25 C 3.989079 10.145497 7.094483 6.368347 6.295449 26 C 4.666751 11.244180 8.442609 7.306923 7.209231 27 C 6.045427 12.453661 9.465824 8.648927 8.542293 28 C 6.761737 12.677358 9.337545 9.151813 9.055277 29 C 6.319995 11.719199 8.141137 8.427954 8.352770 30 C 5.016399 10.429972 6.934126 7.046165 6.985623 31 C 8.179934 14.005911 10.582126 10.572015 10.468361 32 H 8.233313 5.182587 5.299787 5.573710 6.135190 33 H 4.938444 5.650374 5.544296 2.707783 3.438248 34 H 4.889092 2.570560 4.529888 2.407746 2.087334 35 H 8.316909 2.594268 4.548558 6.101832 5.919420 36 H 3.767462 6.177639 2.218123 3.380279 3.604981 37 H 2.421007 9.528788 7.683906 5.224634 5.118359 38 H 4.364257 11.257771 8.811592 7.137364 7.033444 39 H 6.726429 13.319229 10.487008 9.427138 9.309064 40 H 7.160570 12.081433 8.287062 9.066689 9.000053 41 H 4.979032 9.735544 6.004524 6.624486 6.589352 42 H 4.804577 6.184254 2.380731 3.300797 4.072422 43 H 3.743079 6.602753 3.929441 2.496229 3.433061 6 7 8 9 10 6 N 0.000000 7 N 2.275568 0.000000 8 N 2.196763 1.361840 0.000000 9 N 7.964579 6.871147 5.988350 0.000000 10 N 15.504098 14.273976 13.459195 7.608601 0.000000 11 C 1.360750 1.324998 2.083814 7.945224 15.440820 12 C 1.322522 2.218412 1.350172 6.763421 14.263342 13 C 3.600904 2.437552 1.443128 4.614541 12.027001 14 C 4.292531 3.359705 2.473551 3.782937 11.383093 15 C 4.279453 3.161545 2.852202 4.756827 12.220244 16 C 4.101981 3.630555 3.390150 5.755250 13.185057 17 C 4.671020 4.150783 4.318726 6.864401 14.115095 18 C 5.365907 4.319183 4.795019 7.139489 14.159769 19 C 5.467557 3.902393 4.402943 6.369794 13.285446 20 C 4.958886 3.295241 3.464223 5.174071 12.318827 21 C 5.729049 4.564224 3.759310 2.382004 9.942814 22 C 6.693966 5.781866 4.807494 1.344286 8.905816 23 C 8.400082 7.887987 6.730894 2.312864 7.760232 24 C 8.812341 7.940001 6.931984 1.342623 6.856835 25 C 10.227926 9.238743 8.287945 2.435815 5.391735 26 C 11.208160 10.386726 9.350707 3.715871 4.833423 27 C 12.527971 11.608933 10.619874 4.858014 3.511820 28 C 12.954257 11.812559 10.945142 5.063465 2.593499 29 C 12.122418 10.821692 10.057818 4.218240 3.513832 30 C 10.756098 9.504202 8.711272 2.834661 4.834127 31 C 14.352979 13.158374 12.322071 6.456769 1.168873 32 H 2.150516 2.099451 3.125918 8.884423 16.347748 33 H 2.154148 3.243356 2.132931 6.568694 13.968495 34 H 3.953296 4.049352 3.541579 5.920730 13.362210 35 H 6.123341 5.172004 5.774312 8.118517 14.959914 36 H 6.243798 4.727342 4.191160 2.554340 9.745555 37 H 9.116036 8.780820 7.567561 3.348388 7.685903 38 H 11.037344 10.429139 9.302758 4.070154 5.634911 39 H 13.315398 12.502761 11.463275 5.821061 3.492627 40 H 12.634208 11.183322 10.528382 4.858723 3.495033 41 H 10.178246 8.778688 8.096094 2.473027 5.653881 42 H 4.225273 2.511095 2.056245 4.688353 11.860156 43 H 4.009664 3.253679 2.080941 4.494457 11.715412 11 12 13 14 15 11 C 0.000000 12 C 2.087510 0.000000 13 C 3.468045 2.522854 0.000000 14 C 4.265009 3.234041 1.550923 0.000000 15 C 3.971496 3.618054 2.530031 1.560500 0.000000 16 C 4.002263 3.692210 3.520463 2.558481 1.396155 17 C 4.348141 4.612300 4.641974 3.830077 2.399438 18 C 4.699423 5.373122 5.025182 4.363732 2.805852 19 C 4.638255 5.290931 4.369708 3.850766 2.418294 20 C 4.272715 4.486774 3.130033 2.580517 1.394436 21 C 5.617336 4.625858 2.490236 1.477023 2.480333 22 C 6.768181 5.484905 3.507972 2.567668 3.708406 23 C 8.743110 7.113065 5.515936 4.729301 5.961169 24 C 8.945133 7.553090 5.585956 4.790331 5.882480 25 C 10.300360 8.971719 6.901810 6.157069 7.165034 26 C 11.393906 9.920154 7.995903 7.284168 8.372439 27 C 12.660108 11.244521 9.236444 8.547423 9.577790 28 C 12.942533 11.706595 9.524969 8.844278 9.743251 29 C 11.996436 10.920894 8.632018 7.946995 8.732186 30 C 10.656305 9.554459 7.293859 6.573923 7.396302 31 C 14.310685 13.109260 10.894078 10.235482 11.097298 32 H 1.081422 3.131034 4.455344 5.214729 4.711356 33 H 3.148585 1.080197 2.848611 3.354408 4.041149 34 H 4.213745 3.476755 3.752103 2.774780 2.171206 35 H 5.412197 6.286639 6.087540 5.451194 3.892344 36 H 5.901810 5.250625 2.936907 2.194544 2.702184 37 H 9.567205 7.824271 6.416344 5.676286 6.927823 38 H 11.350828 9.734312 8.014142 7.317201 8.494265 39 H 13.517996 12.016942 10.102568 9.430171 10.507039 40 H 12.400795 11.477374 9.107934 8.449959 9.109600 41 H 9.968258 9.032444 6.689934 5.972008 6.660725 42 H 3.761571 3.344257 1.088317 2.184226 2.840441 43 H 4.132010 2.785734 1.092761 2.157007 3.467317 16 17 18 19 20 16 C 0.000000 17 C 1.388230 0.000000 18 C 2.435160 1.396181 0.000000 19 C 2.785440 2.382705 1.380395 0.000000 20 C 2.395954 2.731286 2.384545 1.369410 0.000000 21 C 3.618134 4.776264 5.095045 4.360095 3.052643 22 C 4.639482 5.856463 6.295903 5.645874 4.385992 23 C 6.642596 7.909216 8.526738 8.007935 6.782526 24 C 6.752854 7.920899 8.319672 7.636610 6.439514 25 C 8.075130 9.173201 9.463714 8.710838 7.569947 26 C 9.202084 10.344068 10.727379 10.034138 8.878349 27 C 10.442346 11.533897 11.834552 11.091446 9.978255 28 C 10.692166 11.687863 11.826385 10.992239 9.952576 29 C 9.744508 10.670323 10.696978 9.801942 8.808443 30 C 8.406929 9.377474 9.465187 8.595993 7.547923 31 C 12.056272 13.013215 13.096021 12.237086 11.239979 32 H 4.640228 4.686472 4.858495 4.891338 4.800524 33 H 4.056622 5.136487 6.054587 6.014795 5.108592 34 H 1.083203 2.136664 3.404225 3.867430 3.393350 35 H 3.402971 2.142777 1.089189 2.176238 3.389801 36 H 3.991815 4.933235 4.949581 3.989376 2.741028 37 H 7.513050 8.792457 9.487120 9.030425 7.814420 38 H 9.228332 10.433122 10.947637 10.342323 9.151996 39 H 11.324513 12.443819 12.804134 12.098409 10.971602 40 H 10.163808 10.995081 10.888092 9.932546 9.025417 41 H 7.732187 8.627578 8.604180 7.673460 6.670752 42 H 4.038918 4.978530 5.062305 4.154919 2.933765 43 H 4.374969 5.592654 6.074894 5.439841 4.164879 21 22 23 24 25 21 C 0.000000 22 C 1.379995 0.000000 23 C 3.794524 2.431350 0.000000 24 C 3.530177 2.225953 1.403194 0.000000 25 C 4.806589 3.603125 2.544175 1.465263 0.000000 26 C 6.021157 4.725791 3.002752 2.501973 1.402803 27 C 7.222777 5.984559 4.386731 3.770829 2.422761 28 C 7.426860 6.336246 5.206984 4.263358 2.798237 29 C 6.485650 5.554531 4.963110 3.754577 2.422821 30 C 5.119491 4.171711 3.792537 2.478303 1.403419 31 C 8.803331 7.745759 6.605613 5.687970 4.222862 32 H 6.533374 7.740273 9.779281 9.931751 11.266441 33 H 4.651645 5.262125 6.572102 7.190137 8.629281 34 H 3.915710 4.709724 6.421443 6.752873 8.134691 35 H 6.147732 7.326394 9.532136 9.297611 10.397820 36 H 1.085005 2.084931 4.462066 3.870429 4.928624 37 H 4.841758 3.495140 1.081607 2.236789 2.928026 38 H 6.194176 4.833174 2.688828 2.736916 2.166089 39 H 8.155441 6.871930 5.038824 4.647130 3.406689 40 H 6.973146 6.200437 5.911611 4.624639 3.407447 41 H 4.495148 3.786710 4.072025 2.670295 2.149365 42 H 2.683565 3.809026 5.953354 5.780122 6.968106 43 H 2.784217 3.413673 5.048572 5.266300 6.579871 26 27 28 29 30 26 C 0.000000 27 C 1.384632 0.000000 28 C 2.411774 1.403420 0.000000 29 C 2.792102 2.430832 1.404107 0.000000 30 C 2.418481 2.791806 2.411534 1.383825 0.000000 31 C 3.713371 2.448861 1.424626 2.450658 3.713827 32 H 12.393982 13.642941 13.874144 12.881976 11.556231 33 H 9.462360 10.815009 11.394176 10.719391 9.354274 34 H 9.148317 10.440513 10.827259 9.991735 8.636148 35 H 11.666729 12.740445 12.683724 11.530597 10.339849 36 H 6.254719 7.331039 7.328856 6.238330 4.937313 37 H 2.860575 4.190941 5.246849 5.290750 4.308438 38 H 1.085034 2.130530 3.388743 3.877059 3.408454 39 H 2.147279 1.084338 2.158921 3.412527 3.876125 40 H 3.876682 3.412336 2.159240 1.084603 2.147405 41 H 3.397299 3.876128 3.398555 2.145819 1.084403 42 H 8.144692 9.298618 9.439165 8.448764 7.165215 43 H 7.552652 8.810562 9.208750 8.434749 7.113724 31 32 33 34 35 31 C 0.000000 32 H 15.227993 0.000000 33 H 12.807320 4.164204 0.000000 34 H 12.216676 4.935895 3.590075 0.000000 35 H 13.920315 5.387154 6.996839 4.274130 0.000000 36 H 8.643704 6.717230 5.447828 4.528374 5.949360 37 H 6.572001 10.621025 7.175652 7.186374 10.484597 38 H 4.577327 12.383154 9.171260 9.049455 11.911739 39 H 2.671327 14.521292 11.520754 11.255520 13.716026 40 H 2.673226 13.234219 11.362689 10.509881 11.667003 41 H 4.593460 10.819943 8.944222 8.074682 9.457102 42 H 10.759111 4.605924 3.834560 4.500016 6.086876 43 H 10.580519 5.162487 2.767794 4.406877 7.144728 36 37 38 39 40 36 H 0.000000 37 H 5.540795 0.000000 38 H 6.600953 2.178562 0.000000 39 H 8.330472 4.630215 2.454453 0.000000 40 H 6.568330 6.318437 4.961607 4.306598 0.000000 41 H 4.132609 4.798779 4.301533 4.960461 2.479937 42 H 2.717982 6.913970 8.292958 10.216170 8.813413 43 H 3.392744 5.856793 7.479225 9.612457 8.996974 41 42 43 41 H 0.000000 42 H 6.461480 0.000000 43 H 6.643066 1.781784 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): 0.3450125 0.0570261 0.0542943 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 2809.4514464712 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-20331.chk" B after Tr= 0.000212 -0.000111 0.000047 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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1267 292. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2633 605. Error on total polarization charges = 0.00977 SCF Done: E(RM06L) = -1754.61756848 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0065 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 -0.000001811 -0.000001609 0.000001054 2 9 0.000002203 0.000000714 0.000000162 3 9 0.000005388 0.000002055 0.000003802 4 8 -0.000004253 -0.000000995 0.000000772 5 1 0.000001641 -0.000000885 -0.000000157 6 7 0.000002661 -0.000003018 0.000001726 7 7 0.000002319 -0.000003161 0.000002023 8 7 -0.000000101 -0.000001214 0.000004317 9 7 -0.000001134 -0.000000224 -0.000000925 10 7 -0.000002548 0.000003227 -0.000000023 11 6 0.000001699 -0.000003459 -0.000000570 12 6 0.000000114 -0.000002562 -0.000002430 13 6 0.000005400 -0.000000447 -0.000000615 14 6 0.000001298 -0.000001083 0.000001500 15 6 0.000001256 -0.000000775 0.000000667 16 6 0.000000118 0.000000284 -0.000001287 17 6 0.000002160 -0.000002460 -0.000002292 18 6 0.000002543 0.000002570 -0.000001134 19 6 0.000004794 -0.000001485 0.000001976 20 6 -0.000002949 -0.000001861 -0.000007278 21 6 -0.000001469 0.000000247 0.000000787 22 6 0.000000889 0.000002501 -0.000000600 23 6 -0.000001887 0.000001051 0.000001417 24 6 -0.000001264 0.000000265 -0.000001550 25 6 -0.000001583 0.000000093 0.000001434 26 6 -0.000002474 0.000000753 -0.000000808 27 6 -0.000002753 0.000000845 0.000000465 28 6 -0.000002304 0.000002699 0.000000822 29 6 -0.000001151 0.000002924 -0.000001793 30 6 -0.000001368 0.000003277 0.000000092 31 6 -0.000002124 0.000001524 -0.000003275 32 1 0.000002311 -0.000002967 0.000001764 33 1 -0.000000340 -0.000000608 0.000001177 34 1 0.000001092 0.000000247 0.000001206 35 1 0.000003372 -0.000000933 -0.000000893 36 1 0.000000726 -0.000000785 -0.000000990 37 1 -0.000002991 0.000001346 -0.000000103 38 1 -0.000003208 0.000002127 0.000000502 39 1 -0.000003435 0.000002558 -0.000000866 40 1 -0.000000527 0.000001360 -0.000001198 41 1 -0.000000349 0.000000666 -0.000000366 42 1 0.000000994 -0.000002139 0.000000657 43 1 -0.000000955 -0.000000665 0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007278 RMS 0.000002055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005861 RMS 0.000000785 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= -4.76D-09 DEPred=-4.62D-09 R= 1.03D+00 Trust test= 1.03D+00 RLast= 6.79D-04 DXMaxT set to 3.83D-01 ITU= 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00255 0.00591 0.00905 0.01041 0.01175 Eigenvalues --- 0.01239 0.01523 0.01584 0.01656 0.01788 Eigenvalues --- 0.01804 0.01827 0.02002 0.02041 0.02049 Eigenvalues --- 0.02067 0.02120 0.02127 0.02159 0.02171 Eigenvalues --- 0.02172 0.02188 0.02206 0.02210 0.02218 Eigenvalues --- 0.02236 0.02287 0.02295 0.02344 0.02438 Eigenvalues --- 0.02463 0.02479 0.02514 0.03604 0.04962 Eigenvalues --- 0.05242 0.05537 0.06463 0.07015 0.07445 Eigenvalues --- 0.08354 0.08557 0.09239 0.12638 0.13430 Eigenvalues --- 0.15473 0.15831 0.15902 0.15990 0.16000 Eigenvalues --- 0.16003 0.16006 0.16009 0.16047 0.16127 Eigenvalues --- 0.16326 0.17564 0.20493 0.22049 0.22403 Eigenvalues --- 0.22929 0.23001 0.23424 0.23642 0.23921 Eigenvalues --- 0.24021 0.24351 0.24596 0.24890 0.24962 Eigenvalues --- 0.25016 0.25072 0.25477 0.26090 0.26136 Eigenvalues --- 0.26400 0.29509 0.32284 0.33927 0.34127 Eigenvalues --- 0.34299 0.34675 0.34857 0.35026 0.35074 Eigenvalues --- 0.35142 0.35185 0.35287 0.35457 0.35625 Eigenvalues --- 0.35927 0.36172 0.37046 0.37863 0.39366 Eigenvalues --- 0.40301 0.41303 0.41464 0.41745 0.42300 Eigenvalues --- 0.43385 0.44240 0.44664 0.44871 0.45463 Eigenvalues --- 0.45725 0.46415 0.46665 0.46716 0.48670 Eigenvalues --- 0.48906 0.50839 0.51108 0.51693 0.52060 Eigenvalues --- 0.53133 0.54483 0.54793 0.54999 0.56191 Eigenvalues --- 0.58816 0.65701 1.22484 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.41689544D-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=F Rises=F RFO-DIIS coefs: 1.12365 -0.12365 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003930 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 3.37591 0.00000 0.00000 0.00001 0.00001 3.37592 R2 3.19162 0.00000 0.00000 -0.00000 0.00000 3.19162 R3 2.55286 -0.00000 -0.00000 -0.00000 -0.00000 2.55286 R4 2.59580 0.00001 0.00000 0.00001 0.00002 2.59582 R5 1.82747 -0.00000 -0.00000 -0.00000 -0.00000 1.82747 R6 2.67646 0.00000 -0.00000 0.00000 0.00000 2.67647 R7 2.57144 -0.00000 0.00000 -0.00000 -0.00000 2.57144 R8 2.49920 -0.00000 -0.00000 -0.00000 -0.00000 2.49920 R9 2.57350 -0.00000 -0.00000 -0.00000 -0.00000 2.57350 R10 2.50388 0.00000 -0.00000 0.00000 0.00000 2.50388 R11 2.55145 0.00000 0.00000 0.00000 0.00000 2.55146 R12 2.72712 -0.00000 -0.00000 -0.00000 -0.00000 2.72711 R13 2.54033 -0.00000 -0.00000 -0.00000 -0.00000 2.54033 R14 2.53719 0.00000 -0.00000 -0.00000 -0.00000 2.53719 R15 2.20885 0.00000 0.00000 0.00000 0.00000 2.20885 R16 2.04359 -0.00000 -0.00000 -0.00000 -0.00000 2.04359 R17 2.04128 -0.00000 -0.00000 -0.00000 -0.00000 2.04127 R18 2.93082 0.00000 -0.00000 0.00001 0.00001 2.93083 R19 2.05662 -0.00000 -0.00000 -0.00000 -0.00000 2.05662 R20 2.06502 -0.00000 -0.00000 -0.00000 -0.00000 2.06502 R21 2.94892 0.00000 0.00000 0.00000 0.00000 2.94892 R22 2.79117 0.00000 0.00000 0.00000 0.00000 2.79117 R23 2.63835 -0.00000 -0.00000 0.00000 -0.00000 2.63835 R24 2.63510 0.00000 -0.00000 0.00000 0.00000 2.63510 R25 2.62337 -0.00000 0.00000 0.00000 0.00000 2.62337 R26 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R27 2.63840 0.00000 0.00000 0.00000 0.00000 2.63840 R28 2.60857 0.00000 0.00000 0.00000 0.00000 2.60857 R29 2.05827 -0.00000 -0.00000 -0.00000 -0.00000 2.05827 R30 2.58781 -0.00000 -0.00000 -0.00000 -0.00001 2.58780 R31 2.60781 -0.00000 -0.00000 -0.00000 -0.00000 2.60781 R32 2.05036 -0.00000 -0.00000 -0.00000 -0.00000 2.05036 R33 2.65165 -0.00000 -0.00000 -0.00000 -0.00000 2.65165 R34 2.04394 -0.00000 -0.00000 -0.00000 -0.00000 2.04394 R35 2.76895 0.00000 0.00000 0.00000 0.00000 2.76895 R36 2.65091 -0.00000 -0.00000 -0.00000 -0.00000 2.65091 R37 2.65208 0.00000 0.00000 0.00000 0.00000 2.65208 R38 2.61657 -0.00000 0.00000 -0.00000 -0.00000 2.61657 R39 2.05042 -0.00000 -0.00000 -0.00000 -0.00000 2.05041 R40 2.65208 0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04910 -0.00000 -0.00000 -0.00000 -0.00000 2.04910 R42 2.65338 0.00000 0.00000 0.00000 0.00000 2.65338 R43 2.69215 -0.00000 -0.00000 -0.00000 -0.00000 2.69215 R44 2.61505 -0.00000 -0.00000 -0.00000 -0.00000 2.61505 R45 2.04960 -0.00000 -0.00000 -0.00000 -0.00000 2.04960 R46 2.04922 -0.00000 -0.00000 -0.00000 -0.00000 2.04922 A1 1.54884 0.00000 -0.00000 -0.00000 -0.00000 1.54884 A2 1.89630 0.00000 0.00000 0.00001 0.00001 1.89631 A3 1.78270 -0.00000 0.00000 -0.00000 -0.00000 1.78270 A4 1.77506 0.00000 -0.00000 0.00000 0.00000 1.77506 A5 1.91582 -0.00000 0.00000 -0.00001 -0.00000 1.91582 A6 2.10593 -0.00000 -0.00000 -0.00000 -0.00000 2.10592 A7 2.25372 0.00000 0.00000 0.00001 0.00001 2.25373 A8 1.95265 0.00000 -0.00000 0.00000 0.00000 1.95265 A9 2.02156 0.00000 -0.00000 0.00000 0.00000 2.02156 A10 2.14703 0.00000 0.00000 0.00000 0.00000 2.14703 A11 2.11455 -0.00000 -0.00000 -0.00000 -0.00000 2.11454 A12 1.92950 0.00000 -0.00000 0.00001 0.00000 1.92951 A13 2.21875 -0.00000 0.00000 0.00000 0.00000 2.21875 A14 2.13493 -0.00000 0.00000 -0.00001 -0.00001 2.13492 A15 1.94361 0.00000 -0.00000 0.00001 0.00000 1.94362 A16 1.88175 -0.00000 0.00000 0.00000 0.00000 1.88175 A17 1.91139 -0.00000 0.00000 0.00000 0.00000 1.91139 A18 1.92822 -0.00000 -0.00000 -0.00000 -0.00000 1.92822 A19 1.88674 -0.00000 -0.00000 -0.00001 -0.00001 1.88673 A20 1.91213 0.00000 0.00000 -0.00000 -0.00000 1.91213 A21 1.81918 0.00000 -0.00000 0.00001 0.00000 1.81919 A22 1.94315 -0.00000 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2.05433 A41 2.09647 -0.00000 -0.00000 -0.00000 -0.00000 2.09647 A42 2.13072 0.00000 0.00000 0.00000 0.00001 2.13073 A43 2.23313 0.00000 -0.00001 0.00000 -0.00000 2.23313 A44 2.04276 -0.00000 0.00000 -0.00001 -0.00000 2.04276 A45 2.00703 0.00000 0.00000 0.00000 0.00001 2.00704 A46 1.96754 -0.00000 0.00000 -0.00000 -0.00000 1.96753 A47 2.18605 0.00000 -0.00000 0.00000 0.00000 2.18605 A48 2.12814 0.00000 0.00000 -0.00000 0.00000 2.12814 A49 1.95272 0.00000 0.00000 0.00000 0.00000 1.95272 A50 2.09824 -0.00000 -0.00000 -0.00000 -0.00000 2.09823 A51 2.23219 -0.00000 0.00000 -0.00000 0.00000 2.23219 A52 2.00284 0.00000 0.00000 0.00000 0.00000 2.00285 A53 2.09918 0.00000 -0.00000 0.00000 0.00000 2.09918 A54 2.18115 -0.00000 -0.00000 -0.00000 -0.00000 2.18114 A55 2.11973 -0.00000 0.00000 -0.00000 0.00000 2.11974 A56 2.08572 -0.00000 -0.00000 -0.00000 -0.00000 2.08572 A57 2.07773 0.00000 -0.00000 0.00000 0.00000 2.07773 A58 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A59 2.10379 0.00000 0.00000 0.00000 0.00000 2.10379 A60 2.07235 -0.00000 -0.00000 -0.00000 -0.00000 2.07235 A61 2.09043 -0.00000 -0.00000 0.00000 0.00000 2.09043 A62 2.10071 -0.00000 0.00000 -0.00000 -0.00000 2.10071 A63 2.09204 0.00000 -0.00000 0.00000 0.00000 2.09204 A64 2.09360 0.00000 -0.00000 0.00000 0.00000 2.09360 A65 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A66 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A67 2.09023 -0.00000 0.00000 -0.00000 -0.00000 2.09023 A68 2.09119 0.00000 -0.00000 0.00000 0.00000 2.09119 A69 2.10176 0.00000 -0.00000 0.00000 0.00000 2.10176 A70 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A71 2.07642 -0.00000 -0.00000 -0.00000 -0.00000 2.07642 A72 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A73 3.14165 -0.00000 -0.00000 -0.00000 -0.00000 3.14165 A74 3.14176 0.00000 0.00001 -0.00001 0.00001 3.14177 D1 -0.01463 -0.00000 0.00000 -0.00001 -0.00001 -0.01464 D2 3.06950 -0.00000 0.00000 -0.00001 -0.00001 3.06949 D3 0.00537 0.00000 -0.00000 0.00001 0.00001 0.00538 D4 3.13758 -0.00000 0.00000 -0.00000 0.00000 3.13758 D5 -2.98235 -0.00000 -0.00000 0.00001 0.00000 -2.98235 D6 -0.93791 0.00000 -0.00001 0.00002 0.00001 -0.93790 D7 1.21051 -0.00000 -0.00001 0.00000 -0.00000 1.21051 D8 0.00317 0.00000 -0.00000 0.00002 0.00002 0.00319 D9 3.13433 0.00000 -0.00000 0.00001 0.00001 3.13434 D10 -0.01167 -0.00000 0.00001 -0.00002 -0.00002 -0.01169 D11 3.13381 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D12 -0.01326 -0.00000 0.00000 -0.00001 -0.00001 -0.01326 D13 -3.03333 -0.00000 -0.00000 -0.00003 -0.00003 -3.03336 D14 0.00625 -0.00000 0.00000 -0.00001 -0.00001 0.00624 D15 -3.12512 0.00000 -0.00000 0.00000 0.00000 -3.12512 D16 0.01658 0.00000 -0.00000 0.00002 0.00002 0.01660 D17 -3.12867 -0.00000 0.00000 0.00000 0.00000 -3.12867 D18 3.02335 0.00000 -0.00000 0.00004 0.00004 3.02339 D19 -0.12191 0.00000 0.00000 0.00002 0.00002 -0.12188 D20 1.72671 0.00000 0.00000 0.00004 0.00005 1.72676 D21 -0.39127 0.00000 0.00001 0.00003 0.00004 -0.39122 D22 -2.47063 0.00000 0.00000 0.00004 0.00004 -2.47059 D23 -1.26729 0.00000 0.00000 0.00002 0.00002 -1.26727 D24 2.89792 -0.00000 0.00000 0.00001 0.00002 2.89793 D25 0.81855 0.00000 -0.00000 0.00001 0.00001 0.81857 D26 0.02002 0.00000 -0.00000 0.00001 0.00001 0.02003 D27 -3.06628 0.00000 0.00000 0.00001 0.00001 -3.06627 D28 -0.01621 -0.00000 -0.00000 -0.00001 -0.00001 -0.01622 D29 3.13137 -0.00000 -0.00000 -0.00001 -0.00002 3.13136 D30 1.18760 0.00000 -0.00000 0.00000 0.00000 1.18760 D31 -0.88713 -0.00000 -0.00000 -0.00000 -0.00001 -0.88714 D32 -2.98636 0.00000 -0.00000 0.00001 0.00000 -2.98636 D33 -3.00493 0.00000 -0.00000 0.00001 0.00001 -3.00492 D34 1.20353 0.00000 -0.00001 0.00000 -0.00000 1.20352 D35 -0.89570 0.00000 -0.00001 0.00001 0.00001 -0.89569 D36 -0.91282 -0.00000 -0.00000 0.00000 0.00000 -0.91282 D37 -2.98756 -0.00000 -0.00000 -0.00000 -0.00001 -2.98757 D38 1.19640 -0.00000 -0.00001 0.00001 0.00000 1.19640 D39 -0.08377 -0.00000 -0.00000 0.00002 0.00002 -0.08376 D40 -3.10292 -0.00000 0.00001 0.00001 0.00001 -3.10291 D41 1.91149 0.00000 -0.00000 0.00003 0.00002 1.91151 D42 -1.10765 0.00000 0.00000 0.00002 0.00002 -1.10763 D43 -2.25981 0.00000 0.00000 0.00002 0.00002 -2.25979 D44 1.00423 0.00000 0.00001 0.00001 0.00002 1.00425 D45 0.20830 0.00000 -0.00000 0.00004 0.00004 0.20834 D46 -2.95887 0.00000 -0.00000 0.00003 0.00003 -2.95885 D47 -1.81564 0.00000 -0.00000 0.00003 0.00003 -1.81561 D48 1.30037 0.00000 -0.00000 0.00002 0.00002 1.30040 D49 2.37507 0.00000 -0.00000 0.00004 0.00003 2.37511 D50 -0.79210 0.00000 -0.00000 0.00002 0.00002 -0.79208 D51 -3.04072 0.00000 0.00000 0.00000 0.00000 -3.04072 D52 0.04471 0.00000 0.00000 0.00000 0.00000 0.04471 D53 -0.01759 0.00000 -0.00000 0.00001 0.00001 -0.01759 D54 3.06783 0.00000 -0.00000 0.00001 0.00001 3.06784 D55 -0.01077 -0.00000 0.00000 -0.00001 -0.00001 -0.01078 D56 3.06895 0.00000 -0.00001 0.00000 -0.00000 3.06895 D57 -3.03160 -0.00000 0.00001 -0.00002 -0.00001 -3.03161 D58 0.04812 -0.00000 -0.00000 -0.00001 -0.00001 0.04812 D59 -3.13983 0.00000 -0.00000 0.00001 0.00000 -3.13982 D60 -0.03618 -0.00000 0.00000 -0.00001 -0.00001 -0.03619 D61 0.05645 0.00000 0.00000 0.00001 0.00001 0.05645 D62 -3.12309 -0.00000 0.00001 -0.00001 -0.00000 -3.12310 D63 -3.12000 -0.00000 0.00000 -0.00001 -0.00001 -3.12001 D64 0.05942 -0.00000 0.00000 -0.00001 -0.00000 0.05941 D65 0.05997 0.00000 -0.00000 0.00000 0.00000 0.05997 D66 -3.04379 0.00000 -0.00000 0.00001 0.00001 -3.04379 D67 -0.02935 -0.00000 -0.00000 0.00000 -0.00000 -0.02935 D68 3.07258 -0.00000 0.00000 -0.00001 -0.00001 3.07257 D69 3.05394 0.00000 -0.00000 0.00001 0.00001 3.05395 D70 -0.02432 -0.00000 0.00000 0.00000 0.00000 -0.02431 D71 0.03401 -0.00000 -0.00000 -0.00001 -0.00001 0.03400 D72 3.11315 -0.00000 -0.00000 -0.00000 -0.00001 3.11314 D73 -3.08244 0.00000 -0.00000 0.00000 -0.00000 -3.08245 D74 -0.00331 0.00000 -0.00000 0.00001 0.00000 -0.00331 D75 0.00484 0.00000 0.00000 -0.00000 0.00000 0.00484 D76 3.14012 0.00000 0.00000 0.00000 0.00001 3.14013 D77 -3.12648 0.00000 -0.00000 0.00001 0.00001 -3.12647 D78 0.00880 0.00000 -0.00000 0.00001 0.00001 0.00881 D79 -3.08498 0.00000 -0.00004 -0.00000 -0.00004 -3.08502 D80 0.05362 0.00000 -0.00004 -0.00000 -0.00004 0.05358 D81 0.06325 -0.00000 -0.00004 -0.00001 -0.00005 0.06321 D82 -3.08133 -0.00000 -0.00004 -0.00001 -0.00005 -3.08137 D83 3.14026 0.00000 -0.00000 0.00000 0.00000 3.14026 D84 0.00436 0.00000 -0.00000 0.00000 -0.00000 0.00436 D85 0.00164 0.00000 -0.00000 0.00000 0.00000 0.00164 D86 -3.13426 0.00000 -0.00000 0.00000 -0.00000 -3.13426 D87 -3.14041 0.00000 0.00000 -0.00000 0.00000 -3.14041 D88 0.00156 0.00000 0.00000 -0.00000 -0.00000 0.00156 D89 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 D90 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14016 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D93 3.13536 -0.00000 0.00000 -0.00000 0.00000 3.13536 D94 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D95 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D96 -3.14048 -0.00000 -0.00000 0.00000 -0.00000 -3.14048 D97 3.13924 -0.00000 0.00000 -0.00000 0.00000 3.13924 D98 -0.00094 -0.00000 -0.00000 -0.00000 -0.00000 -0.00094 D99 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D100 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D101 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D102 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D103 0.00083 -0.00000 -0.00000 -0.00000 -0.00000 0.00083 D104 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D105 -3.14077 -0.00000 -0.00000 -0.00000 -0.00000 -3.14077 D106 0.00044 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000296 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.762866D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175384 5.357456 7.775080 2 9 0 0.039464 7.367921 1.070140 3 9 0 2.828787 10.167542 4.825049 4 8 0 2.568995 5.935573 5.052163 5 1 0 1.619480 5.752287 5.047704 6 7 0 4.946546 6.168240 1.652413 7 7 0 4.799182 8.214841 2.636245 8 7 0 4.641316 7.222435 3.555383 9 7 0 1.772778 7.738475 8.786585 10 7 0 0.083632 9.096949 16.079880 11 6 0 4.982173 7.522219 1.521610 12 6 0 4.720438 6.019712 2.946969 13 6 0 4.279320 7.531854 4.917672 14 6 0 2.759653 7.335087 5.156989 15 6 0 1.972476 8.099962 4.047719 16 6 0 1.290967 7.382810 3.062586 17 6 0 0.697427 8.074185 2.015259 18 6 0 0.724873 9.468039 1.939482 19 6 0 1.427080 10.160477 2.905365 20 6 0 2.045889 9.487009 3.924575 21 6 0 2.370156 7.854616 6.483632 22 6 0 2.086189 7.135508 7.626710 23 6 0 1.806088 5.513089 9.415780 24 6 0 1.626138 6.854439 9.786391 25 6 0 1.295638 7.315351 11.137438 26 6 0 1.202673 6.420552 12.213796 27 6 0 0.890872 6.872815 13.484797 28 6 0 0.665575 8.240914 13.701903 29 6 0 0.757263 9.145057 12.631558 30 6 0 1.069673 8.681531 11.365655 31 6 0 0.345825 8.711096 15.008135 32 1 0 5.157545 8.018527 0.576944 33 1 0 4.610977 5.090808 3.487319 34 1 0 1.257017 6.300146 3.066448 35 1 0 0.163729 9.958125 1.144961 36 1 0 2.317312 8.932577 6.595173 37 1 0 1.725586 4.634462 10.041405 38 1 0 1.379305 5.360228 12.066112 39 1 0 0.821840 6.176146 14.312851 40 1 0 0.582896 10.201909 12.801914 41 1 0 1.143105 9.372323 10.532984 42 1 0 4.564858 8.563931 5.111879 43 1 0 4.818880 6.868771 5.598348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318493 0.000000 3 F 5.680365 5.451380 0.000000 4 O 2.811303 4.930178 4.246014 0.000000 5 H 2.811317 4.574685 4.583282 0.967054 0.000000 6 N 6.769324 5.085050 5.526747 4.155139 4.771832 7 N 6.438679 5.081818 3.533604 4.000682 4.689330 8 N 5.231138 5.232078 3.683880 2.861972 3.676935 9 N 2.618107 7.917399 4.765427 4.222596 4.236469 10 N 9.344995 15.109063 11.634143 11.738052 11.629897 11 C 7.188194 4.965682 4.748421 4.561324 5.183985 12 C 5.497866 5.220314 4.930519 3.011250 3.755069 13 C 4.161650 5.727719 3.009897 2.343377 3.202892 14 C 3.332685 4.909465 2.852677 1.416325 1.953764 15 C 4.632033 3.624693 2.369050 2.459537 2.576073 16 C 5.204983 2.352939 3.636743 2.772412 2.589830 17 C 6.537622 1.350917 4.101189 4.159232 3.929009 18 C 7.283891 2.374035 3.638990 5.056470 4.926274 19 C 6.880632 3.618273 2.376977 4.874682 4.904974 20 C 5.647686 4.082166 1.373648 3.762684 3.923186 21 C 2.818081 5.913957 2.882857 2.402367 2.654278 22 C 1.786459 6.872534 4.194520 2.881187 2.963510 23 C 1.688934 8.729895 6.616997 4.449907 4.378598 24 C 2.566710 8.874358 6.085880 4.913879 4.865176 25 C 3.989080 10.145503 7.094491 6.368344 6.295467 26 C 4.666748 11.244182 8.442616 7.306916 7.209243 27 C 6.045424 12.453664 9.465832 8.648921 8.542306 28 C 6.761737 12.677365 9.337555 9.151809 9.055295 29 C 6.319998 11.719209 8.141148 8.427953 8.352793 30 C 5.016403 10.429983 6.934136 7.046165 6.985647 31 C 8.179931 14.005917 10.582136 10.572010 10.468378 32 H 8.233331 5.182788 5.299790 5.573767 6.135263 33 H 4.938432 5.650375 5.544272 2.707778 3.438228 34 H 4.889097 2.570569 4.529888 2.407750 2.087319 35 H 8.316933 2.594262 4.548564 6.101840 5.919433 36 H 3.767468 6.177599 2.218126 3.380275 3.604979 37 H 2.421005 9.528819 7.683905 5.224630 5.118382 38 H 4.364254 11.257772 8.811599 7.137357 7.033452 39 H 6.726425 13.319228 10.487014 9.427129 9.309073 40 H 7.160573 12.081446 8.287074 9.066689 9.000079 41 H 4.979035 9.735557 6.004533 6.624486 6.589377 42 H 4.804550 6.184277 2.380710 3.300803 4.072434 43 H 3.743034 6.602775 3.929421 2.496229 3.433061 6 7 8 9 10 6 N 0.000000 7 N 2.275569 0.000000 8 N 2.196767 1.361839 0.000000 9 N 7.964599 6.871151 5.988346 0.000000 10 N 15.504098 14.273957 13.459172 7.608602 0.000000 11 C 1.360749 1.324998 2.083814 7.945239 15.440812 12 C 1.322521 2.218409 1.350174 6.763427 14.263334 13 C 3.600909 2.437547 1.443126 4.614535 12.026978 14 C 4.292562 3.359732 2.473558 3.782936 11.383092 15 C 4.279501 3.161602 2.852220 4.756827 12.220254 16 C 4.102076 3.630650 3.390193 5.755241 13.185062 17 C 4.671113 4.150880 4.318764 6.864396 14.115110 18 C 5.365968 4.319257 4.795039 7.139490 14.159793 19 C 5.467586 3.902436 4.402946 6.369800 13.285473 20 C 4.958907 3.295274 3.464223 5.174080 12.318849 21 C 5.729077 4.564243 3.759317 2.382004 9.942815 22 C 6.693988 5.781871 4.807488 1.344286 8.905816 23 C 8.400093 7.887976 6.730872 2.312863 7.760228 24 C 8.812353 7.939993 6.931968 1.342623 6.856835 25 C 10.227937 9.238733 8.287929 2.435818 5.391732 26 C 11.208169 10.386714 9.350690 3.715874 4.833421 27 C 12.527977 11.608919 10.619856 4.858016 3.511818 28 C 12.954262 11.812543 10.945122 5.063467 2.593497 29 C 12.122424 10.821677 10.057799 4.218242 3.513832 30 C 10.756107 9.504191 8.711255 2.834663 4.834125 31 C 14.352981 13.158356 12.322049 6.456770 1.168873 32 H 2.150516 2.099449 3.125916 8.884440 16.347740 33 H 2.154146 3.243351 2.132929 6.568693 13.968487 34 H 3.953419 4.049453 3.541632 5.920706 13.362198 35 H 6.123404 5.172079 5.774333 8.118516 14.959941 36 H 6.243821 4.727360 4.191170 2.554346 9.745564 37 H 9.116042 8.780802 7.567534 3.348387 7.685895 38 H 11.037356 10.429131 9.302745 4.070157 5.634907 39 H 13.315403 12.502746 11.463256 5.821063 3.492625 40 H 12.634212 11.183306 10.528361 4.858724 3.495034 41 H 10.178254 8.778676 8.096075 2.473026 5.653881 42 H 4.225272 2.511082 2.056244 4.688342 11.860124 43 H 4.009668 3.253666 2.080941 4.494438 11.715369 11 12 13 14 15 11 C 0.000000 12 C 2.087506 0.000000 13 C 3.468044 2.522861 0.000000 14 C 4.265043 3.234049 1.550929 0.000000 15 C 3.971559 3.618063 2.530039 1.560501 0.000000 16 C 4.002380 3.692245 3.520485 2.558484 1.396155 17 C 4.348264 4.612327 4.641991 3.830079 2.399439 18 C 4.699514 5.373130 5.025189 4.363733 2.805853 19 C 4.638305 5.290924 4.369705 3.850765 2.418295 20 C 4.272750 4.486766 3.130030 2.580518 1.394437 21 C 5.617364 4.625871 2.490244 1.477024 2.480325 22 C 6.768199 5.484910 3.507963 2.567666 3.708407 23 C 8.743113 7.113059 5.515910 4.729298 5.961180 24 C 8.945138 7.553088 5.585937 4.790327 5.882485 25 C 10.300363 8.971717 6.901792 6.157069 7.165043 26 C 11.393907 9.920152 7.995885 7.284167 8.372445 27 C 12.660106 11.244517 9.236425 8.547422 9.577797 28 C 12.942530 11.706590 9.524948 8.844277 9.743261 29 C 11.996433 10.920888 8.631996 7.946996 8.732197 30 C 10.656307 9.554456 7.293839 6.573924 7.396315 31 C 14.310678 13.109253 10.894056 10.235480 11.097306 32 H 1.081421 3.131029 4.455340 5.214767 4.711430 33 H 3.148580 1.080195 2.848616 3.354399 4.041132 34 H 4.213878 3.476809 3.752126 2.774775 2.171200 35 H 5.412292 6.286647 6.087548 5.451194 3.892344 36 H 5.901832 5.250637 2.936922 2.194542 2.702162 37 H 9.567204 7.824261 6.416313 5.676282 6.927836 38 H 11.350832 9.734313 8.014128 7.317200 8.494270 39 H 13.517992 12.016938 10.102549 9.430168 10.507044 40 H 12.400791 11.477367 9.107910 8.449960 9.109613 41 H 9.968258 9.032437 6.689910 5.972008 6.660737 42 H 3.761561 3.344262 1.088316 2.184230 2.840449 43 H 4.132003 2.785749 1.092759 2.157004 3.467318 16 17 18 19 20 16 C 0.000000 17 C 1.388230 0.000000 18 C 2.435161 1.396182 0.000000 19 C 2.785441 2.382708 1.380396 0.000000 20 C 2.395952 2.731283 2.384541 1.369406 0.000000 21 C 3.618121 4.776252 5.095035 4.360089 3.052642 22 C 4.639479 5.856463 6.295908 5.645881 4.385999 23 C 6.642610 7.909238 8.526762 8.007956 6.782542 24 C 6.752856 7.920907 8.319685 7.636624 6.439526 25 C 8.075135 9.173213 9.463733 8.710858 7.569965 26 C 9.202085 10.344077 10.727395 10.034156 8.878364 27 C 10.442349 11.533907 11.834569 11.091466 9.978272 28 C 10.692171 11.687877 11.826407 10.992263 9.952596 29 C 9.744516 10.670340 10.697002 9.801968 8.808465 30 C 8.406938 9.377491 9.465211 8.596018 7.547945 31 C 12.056276 13.013228 13.096043 12.237110 11.239999 32 H 4.640365 4.686630 4.858619 4.891408 4.800570 33 H 4.056617 5.136475 6.054565 6.014767 5.108566 34 H 1.083202 2.136669 3.404229 3.867431 3.393345 35 H 3.402969 2.142774 1.089188 2.176241 3.389798 36 H 3.991783 4.933201 4.949549 3.989352 2.741014 37 H 7.513070 8.792486 9.487151 9.030449 7.814436 38 H 9.228333 10.433128 10.947650 10.342339 9.152010 39 H 11.324512 12.443825 12.804148 12.098427 10.971617 40 H 10.163818 10.995101 10.888120 9.932575 9.025441 41 H 7.732197 8.627596 8.604205 7.673486 6.670775 42 H 4.038937 4.978547 5.062311 4.154915 2.933763 43 H 4.374985 5.592667 6.074898 5.439834 4.164872 21 22 23 24 25 21 C 0.000000 22 C 1.379994 0.000000 23 C 3.794524 2.431351 0.000000 24 C 3.530175 2.225953 1.403194 0.000000 25 C 4.806590 3.603127 2.544173 1.465265 0.000000 26 C 6.021158 4.725793 3.002748 2.501975 1.402802 27 C 7.222778 5.984561 4.386727 3.770830 2.422760 28 C 7.426861 6.336248 5.206981 4.263360 2.798236 29 C 6.485651 5.554533 4.963110 3.754578 2.422822 30 C 5.119492 4.171715 3.792538 2.478305 1.403421 31 C 8.803331 7.745759 6.605608 5.687969 4.222859 32 H 6.533404 7.740295 9.779289 9.931760 11.266447 33 H 4.651646 5.262121 6.572091 7.190130 8.629276 34 H 3.915686 4.709708 6.421444 6.752860 8.134679 35 H 6.147721 7.326397 9.532163 9.297624 10.397840 36 H 1.085004 2.084933 4.462070 3.870433 4.928632 37 H 4.841757 3.495141 1.081607 2.236787 2.928022 38 H 6.194179 4.833176 2.688824 2.736919 2.166089 39 H 8.155441 6.871931 5.038819 4.647130 3.406687 40 H 6.973147 6.200439 5.911611 4.624640 3.407448 41 H 4.495146 3.786711 4.072024 2.670293 2.149364 42 H 2.683571 3.809012 5.953319 5.780095 6.968079 43 H 2.784218 3.413649 5.048522 5.266261 6.579832 26 27 28 29 30 26 C 0.000000 27 C 1.384632 0.000000 28 C 2.411774 1.403421 0.000000 29 C 2.792104 2.430833 1.404108 0.000000 30 C 2.418482 2.791806 2.411533 1.383823 0.000000 31 C 3.713369 2.448859 1.424624 2.450657 3.713824 32 H 12.393985 13.642940 13.874142 12.881975 11.556235 33 H 9.462355 10.815003 11.394170 10.719383 9.354267 34 H 9.148301 10.440498 10.827247 9.991727 8.636141 35 H 11.666745 12.740464 12.683748 11.530624 10.339875 36 H 6.254728 7.331048 7.328864 6.238337 4.937320 37 H 2.860566 4.190933 5.246844 5.290748 4.308437 38 H 1.085033 2.130528 3.388742 3.877060 3.408455 39 H 2.147277 1.084337 2.158921 3.412528 3.876124 40 H 3.876683 3.412337 2.159240 1.084602 2.147404 41 H 3.397298 3.876127 3.398554 2.145819 1.084402 42 H 8.144666 9.298591 9.439135 8.448732 7.165184 43 H 7.552616 8.810524 9.208709 8.434706 7.113683 31 32 33 34 35 31 C 0.000000 32 H 15.227987 0.000000 33 H 12.807311 4.164199 0.000000 34 H 12.216662 4.936050 3.590081 0.000000 35 H 13.920339 5.387289 6.996816 4.274131 0.000000 36 H 8.643712 6.717253 5.447830 4.528334 5.949325 37 H 6.571993 10.621029 7.175638 7.186381 10.484631 38 H 4.577324 12.383160 9.171259 9.049439 11.911752 39 H 2.671325 14.521290 11.520750 11.255502 13.716042 40 H 2.673226 13.234216 11.362680 10.509876 11.667034 41 H 4.593458 10.819946 8.944211 8.074676 9.457130 42 H 10.759079 4.605907 3.834567 4.500036 6.086884 43 H 10.580476 5.162473 2.767819 4.406894 7.144732 36 37 38 39 40 36 H 0.000000 37 H 5.540798 0.000000 38 H 6.600963 2.178552 0.000000 39 H 8.330481 4.630205 2.454450 0.000000 40 H 6.568336 6.318435 4.961608 4.306599 0.000000 41 H 4.132614 4.798777 4.301533 4.960459 2.479938 42 H 2.718000 6.913929 8.292938 10.216144 8.813379 43 H 3.392757 5.856736 7.479195 9.612420 8.996930 41 42 43 41 H 0.000000 42 H 6.461445 0.000000 43 H 6.643021 1.781782 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): 0.3450078 0.0570260 0.0542942 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 2809.4476704325 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-20331.chk" B after Tr= 0.000010 -0.000008 0.000004 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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1110. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2530 788. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1950 1807. Error on total polarization charges = 0.00977 SCF Done: E(RM06L) = -1754.61756848 A.U. after 6 cycles NFock= 6 Conv=0.54D-08 -V/T= 2.0065 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 -0.000001557 -0.000000254 0.000000997 2 9 0.000002164 0.000000282 -0.000000367 3 9 0.000002895 -0.000000079 0.000000722 4 8 -0.000000208 -0.000000251 -0.000000466 5 1 -0.000000109 0.000000121 0.000000285 6 7 -0.000000386 -0.000001922 0.000001308 7 7 0.000002452 -0.000002855 0.000000559 8 7 -0.000001076 -0.000002108 0.000001715 9 7 -0.000000150 0.000000038 -0.000000751 10 7 -0.000002610 0.000002917 -0.000000883 11 6 0.000002847 -0.000001976 0.000000048 12 6 0.000002512 -0.000002714 0.000001413 13 6 0.000000987 -0.000002044 0.000000677 14 6 0.000000318 -0.000000644 0.000000982 15 6 0.000002014 -0.000001039 0.000000318 16 6 0.000001440 0.000000356 -0.000000782 17 6 0.000001869 -0.000000839 -0.000001245 18 6 0.000002834 0.000000539 -0.000000615 19 6 0.000003495 -0.000000727 -0.000000162 20 6 0.000000785 -0.000000711 -0.000002124 21 6 0.000000104 -0.000000175 -0.000000631 22 6 -0.000000475 0.000001218 0.000000232 23 6 -0.000002019 0.000000675 0.000000211 24 6 -0.000001714 0.000000731 0.000000568 25 6 -0.000001788 0.000001239 0.000000012 26 6 -0.000002368 0.000001270 -0.000000574 27 6 -0.000002874 0.000002072 0.000000130 28 6 -0.000002185 0.000001851 -0.000000631 29 6 -0.000001202 0.000002181 -0.000001017 30 6 -0.000001025 0.000001346 -0.000000702 31 6 -0.000002109 0.000002400 -0.000001004 32 1 0.000002441 -0.000002835 0.000000994 33 1 -0.000000385 -0.000001744 0.000001621 34 1 0.000000677 -0.000000247 0.000000259 35 1 0.000003316 -0.000000197 -0.000001191 36 1 0.000000676 -0.000000170 -0.000000322 37 1 -0.000002904 0.000000924 0.000000230 38 1 -0.000003165 0.000001616 0.000000296 39 1 -0.000003502 0.000002178 -0.000000285 40 1 -0.000000687 0.000001863 -0.000001060 41 1 -0.000000334 0.000001184 -0.000000630 42 1 0.000000907 -0.000001919 0.000000403 43 1 0.000000102 -0.000001552 0.000001462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003502 RMS 0.000001510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001364 RMS 0.000000275 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= -3.31D-10 DEPred=-3.76D-10 R= 8.79D-01 Trust test= 8.79D-01 RLast= 1.73D-04 DXMaxT set to 3.83D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00251 0.00590 0.00848 0.00995 0.01139 Eigenvalues --- 0.01219 0.01524 0.01569 0.01602 0.01793 Eigenvalues --- 0.01806 0.01827 0.01996 0.02041 0.02049 Eigenvalues --- 0.02070 0.02120 0.02127 0.02162 0.02170 Eigenvalues --- 0.02172 0.02186 0.02206 0.02210 0.02217 Eigenvalues --- 0.02241 0.02272 0.02297 0.02374 0.02436 Eigenvalues --- 0.02464 0.02474 0.03043 0.03613 0.04972 Eigenvalues --- 0.05257 0.05548 0.06529 0.07008 0.07466 Eigenvalues --- 0.08526 0.08570 0.09162 0.12610 0.13349 Eigenvalues --- 0.14970 0.15769 0.15848 0.15984 0.16000 Eigenvalues --- 0.16005 0.16007 0.16024 0.16034 0.16167 Eigenvalues --- 0.16375 0.17433 0.20436 0.22042 0.22468 Eigenvalues --- 0.22893 0.23051 0.23402 0.23636 0.23928 Eigenvalues --- 0.24037 0.24139 0.24681 0.24954 0.24983 Eigenvalues --- 0.25020 0.25102 0.25608 0.25968 0.26091 Eigenvalues --- 0.26588 0.30607 0.32284 0.33699 0.34152 Eigenvalues --- 0.34319 0.34715 0.34854 0.35030 0.35083 Eigenvalues --- 0.35144 0.35180 0.35278 0.35464 0.35635 Eigenvalues --- 0.35828 0.36158 0.37152 0.37726 0.39669 Eigenvalues --- 0.40272 0.41257 0.41504 0.41847 0.42289 Eigenvalues --- 0.43187 0.43679 0.44529 0.44918 0.45305 Eigenvalues --- 0.45742 0.46425 0.46649 0.46732 0.48657 Eigenvalues --- 0.48939 0.50769 0.51064 0.51278 0.52211 Eigenvalues --- 0.53161 0.54519 0.54893 0.55007 0.56190 Eigenvalues --- 0.58991 0.65964 1.22428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-7.82116739D-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= 2.50849386D-03 Quartic linear search produced a step of -0.04037. Iteration 1 RMS(Cart)= 0.00002221 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 3.37592 0.00000 -0.00000 0.00000 0.00000 3.37592 R2 3.19162 -0.00000 -0.00000 0.00000 0.00000 3.19162 R3 2.55286 -0.00000 0.00000 -0.00000 -0.00000 2.55286 R4 2.59582 0.00000 -0.00000 0.00001 0.00001 2.59582 R5 1.82747 -0.00000 0.00000 -0.00000 -0.00000 1.82747 R6 2.67647 -0.00000 -0.00000 -0.00000 -0.00000 2.67647 R7 2.57144 0.00000 0.00000 -0.00000 -0.00000 2.57144 R8 2.49920 0.00000 0.00000 -0.00000 -0.00000 2.49920 R9 2.57350 0.00000 0.00000 0.00000 0.00000 2.57350 R10 2.50388 -0.00000 -0.00000 0.00000 0.00000 2.50388 R11 2.55146 -0.00000 -0.00000 0.00000 0.00000 2.55146 R12 2.72711 -0.00000 0.00000 -0.00000 -0.00000 2.72711 R13 2.54033 -0.00000 0.00000 -0.00000 -0.00000 2.54033 R14 2.53719 0.00000 0.00000 0.00000 0.00000 2.53719 R15 2.20885 0.00000 -0.00000 0.00000 0.00000 2.20885 R16 2.04359 0.00000 0.00000 -0.00000 -0.00000 2.04359 R17 2.04127 -0.00000 0.00000 -0.00000 -0.00000 2.04127 R18 2.93083 -0.00000 -0.00000 0.00000 0.00000 2.93083 R19 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R20 2.06502 0.00000 0.00000 -0.00000 -0.00000 2.06501 R21 2.94892 -0.00000 -0.00000 0.00000 0.00000 2.94892 R22 2.79117 0.00000 -0.00000 0.00000 0.00000 2.79117 R23 2.63835 -0.00000 0.00000 -0.00000 -0.00000 2.63835 R24 2.63510 0.00000 -0.00000 0.00000 0.00000 2.63510 R25 2.62337 -0.00000 -0.00000 -0.00000 -0.00000 2.62337 R26 2.04696 0.00000 0.00000 -0.00000 -0.00000 2.04696 R27 2.63840 0.00000 -0.00000 0.00000 0.00000 2.63840 R28 2.60857 0.00000 -0.00000 0.00000 0.00000 2.60857 R29 2.05827 -0.00000 0.00000 -0.00000 -0.00000 2.05827 R30 2.58780 -0.00000 0.00000 -0.00000 -0.00000 2.58780 R31 2.60781 0.00000 0.00000 0.00000 0.00000 2.60781 R32 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R33 2.65165 -0.00000 0.00000 -0.00000 -0.00000 2.65165 R34 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R35 2.76895 0.00000 -0.00000 0.00000 0.00000 2.76895 R36 2.65091 0.00000 0.00000 -0.00000 -0.00000 2.65091 R37 2.65208 -0.00000 -0.00000 0.00000 0.00000 2.65208 R38 2.61657 0.00000 0.00000 0.00000 0.00000 2.61657 R39 2.05041 -0.00000 0.00000 -0.00000 -0.00000 2.05041 R40 2.65208 -0.00000 -0.00000 0.00000 0.00000 2.65208 R41 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R42 2.65338 0.00000 -0.00000 0.00000 0.00000 2.65338 R43 2.69215 -0.00000 0.00000 -0.00000 -0.00000 2.69215 R44 2.61505 -0.00000 0.00000 -0.00000 -0.00000 2.61505 R45 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R46 2.04922 -0.00000 0.00000 -0.00000 -0.00000 2.04922 A1 1.54884 0.00000 0.00000 0.00000 0.00000 1.54884 A2 1.89631 -0.00000 -0.00000 0.00000 0.00000 1.89631 A3 1.78270 0.00000 0.00000 0.00000 0.00000 1.78270 A4 1.77506 0.00000 -0.00000 0.00000 0.00000 1.77507 A5 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10592 0.00000 0.00000 -0.00000 -0.00000 2.10592 A7 2.25373 0.00000 -0.00000 0.00000 0.00000 2.25373 A8 1.95265 0.00000 -0.00000 0.00000 0.00000 1.95265 A9 2.02156 -0.00000 -0.00000 -0.00000 -0.00000 2.02156 A10 2.14703 0.00000 -0.00000 0.00000 0.00000 2.14704 A11 2.11454 0.00000 0.00000 0.00000 0.00000 2.11454 A12 1.92951 -0.00000 -0.00000 0.00000 0.00000 1.92951 A13 2.21875 0.00000 -0.00000 0.00000 0.00000 2.21875 A14 2.13492 -0.00000 0.00000 -0.00000 -0.00000 2.13492 A15 1.94362 -0.00000 -0.00000 -0.00000 -0.00000 1.94362 A16 1.88175 0.00000 -0.00000 -0.00000 -0.00000 1.88175 A17 1.91139 0.00000 -0.00000 0.00001 0.00001 1.91140 A18 1.92822 0.00000 0.00000 -0.00000 -0.00000 1.92821 A19 1.88673 0.00000 0.00000 -0.00000 -0.00000 1.88673 A20 1.91213 -0.00000 0.00000 0.00000 0.00000 1.91213 A21 1.81919 -0.00000 -0.00000 -0.00000 -0.00000 1.81919 A22 1.94315 -0.00000 -0.00000 -0.00000 -0.00000 1.94315 A23 1.95902 0.00000 0.00000 0.00000 0.00000 1.95902 A24 1.89906 -0.00000 -0.00000 -0.00000 -0.00000 1.89905 A25 1.93089 0.00000 -0.00000 0.00000 0.00000 1.93089 A26 1.91032 -0.00000 0.00000 -0.00000 0.00000 1.91032 A27 2.08982 -0.00000 -0.00000 -0.00000 -0.00000 2.08982 A28 2.12206 0.00000 0.00000 0.00000 0.00000 2.12207 A29 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06499 A30 2.07741 0.00000 -0.00000 0.00000 0.00000 2.07741 A31 2.12491 -0.00000 0.00000 -0.00001 -0.00000 2.12491 A32 2.07953 0.00000 -0.00000 0.00000 0.00000 2.07953 A33 2.06653 0.00000 -0.00000 0.00000 0.00000 2.06653 A34 2.08695 0.00000 0.00000 0.00000 0.00000 2.08695 A35 2.12909 -0.00000 0.00000 -0.00000 -0.00000 2.12909 A36 2.06327 -0.00000 -0.00000 -0.00000 -0.00000 2.06327 A37 2.06993 -0.00000 0.00000 -0.00000 -0.00000 2.06993 A38 2.14932 0.00000 -0.00000 0.00000 0.00000 2.14932 A39 2.09897 0.00000 0.00000 -0.00000 -0.00000 2.09897 A40 2.05433 -0.00000 0.00000 -0.00000 -0.00000 2.05433 A41 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A42 2.13073 0.00000 -0.00000 0.00000 0.00000 2.13073 A43 2.23313 0.00000 0.00000 0.00000 0.00000 2.23313 A44 2.04276 -0.00000 0.00000 -0.00000 -0.00000 2.04276 A45 2.00704 -0.00000 -0.00000 0.00000 0.00000 2.00704 A46 1.96753 -0.00000 0.00000 -0.00000 -0.00000 1.96753 A47 2.18605 0.00000 -0.00000 0.00000 0.00000 2.18605 A48 2.12814 0.00000 -0.00000 0.00000 0.00000 2.12814 A49 1.95272 0.00000 -0.00000 0.00000 0.00000 1.95272 A50 2.09823 -0.00000 0.00000 0.00000 0.00000 2.09823 A51 2.23219 0.00000 -0.00000 -0.00000 -0.00000 2.23219 A52 2.00285 -0.00000 -0.00000 -0.00000 -0.00000 2.00284 A53 2.09918 0.00000 -0.00000 0.00000 0.00000 2.09918 A54 2.18114 0.00000 0.00000 -0.00000 -0.00000 2.18114 A55 2.11974 0.00000 -0.00000 0.00000 0.00000 2.11974 A56 2.08572 -0.00000 0.00000 -0.00000 -0.00000 2.08572 A57 2.07773 0.00000 -0.00000 0.00000 0.00000 2.07773 A58 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A59 2.10379 0.00000 -0.00000 0.00000 0.00000 2.10379 A60 2.07235 -0.00000 0.00000 -0.00000 -0.00000 2.07235 A61 2.09043 -0.00000 -0.00000 -0.00000 -0.00000 2.09043 A62 2.10071 0.00000 0.00000 0.00000 0.00000 2.10071 A63 2.09204 0.00000 -0.00000 0.00000 0.00000 2.09204 A64 2.09360 0.00000 -0.00000 0.00000 0.00000 2.09360 A65 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A66 2.09564 0.00000 -0.00000 0.00000 0.00000 2.09564 A67 2.09023 -0.00000 0.00000 -0.00000 -0.00000 2.09023 A68 2.09119 0.00000 -0.00000 0.00000 0.00000 2.09119 A69 2.10176 0.00000 -0.00000 0.00000 0.00000 2.10176 A70 2.10735 0.00000 -0.00000 0.00000 0.00000 2.10735 A71 2.07642 -0.00000 0.00000 -0.00000 -0.00000 2.07642 A72 2.09941 -0.00000 -0.00000 0.00000 0.00000 2.09941 A73 3.14165 -0.00000 0.00000 -0.00000 -0.00000 3.14165 A74 3.14177 -0.00000 -0.00000 0.00000 0.00000 3.14177 D1 -0.01464 0.00000 0.00000 0.00000 0.00000 -0.01464 D2 3.06949 0.00000 0.00000 0.00000 0.00001 3.06950 D3 0.00538 -0.00000 -0.00000 -0.00000 -0.00000 0.00537 D4 3.13758 -0.00000 -0.00000 -0.00001 -0.00001 3.13758 D5 -2.98235 0.00000 -0.00000 -0.00001 -0.00001 -2.98236 D6 -0.93790 -0.00000 -0.00000 -0.00001 -0.00001 -0.93791 D7 1.21051 -0.00000 0.00000 -0.00001 -0.00001 1.21050 D8 0.00319 -0.00000 -0.00000 -0.00002 -0.00002 0.00317 D9 3.13434 -0.00000 -0.00000 -0.00000 -0.00000 3.13434 D10 -0.01169 0.00000 0.00000 0.00003 0.00003 -0.01166 D11 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D12 -0.01326 0.00000 0.00000 0.00001 0.00001 -0.01325 D13 -3.03336 0.00000 0.00000 -0.00000 -0.00000 -3.03336 D14 0.00624 0.00000 0.00000 0.00000 0.00000 0.00625 D15 -3.12512 -0.00000 -0.00000 -0.00001 -0.00001 -3.12513 D16 0.01660 -0.00000 -0.00000 -0.00003 -0.00003 0.01657 D17 -3.12867 0.00000 -0.00000 0.00000 0.00000 -3.12867 D18 3.02339 -0.00000 -0.00000 -0.00001 -0.00001 3.02338 D19 -0.12188 0.00000 -0.00000 0.00002 0.00002 -0.12187 D20 1.72676 0.00000 -0.00000 0.00002 0.00002 1.72678 D21 -0.39122 0.00000 -0.00000 0.00003 0.00003 -0.39120 D22 -2.47059 0.00000 -0.00000 0.00002 0.00002 -2.47057 D23 -1.26727 -0.00000 -0.00000 0.00000 0.00000 -1.26727 D24 2.89793 0.00000 -0.00000 0.00001 0.00001 2.89794 D25 0.81857 -0.00000 -0.00000 0.00000 0.00000 0.81857 D26 0.02003 -0.00000 -0.00000 -0.00000 -0.00000 0.02003 D27 -3.06627 -0.00000 -0.00000 -0.00000 -0.00000 -3.06628 D28 -0.01622 0.00000 0.00000 -0.00000 -0.00000 -0.01622 D29 3.13136 0.00000 0.00000 -0.00000 -0.00000 3.13136 D30 1.18760 -0.00000 -0.00000 -0.00000 -0.00000 1.18760 D31 -0.88714 0.00000 0.00000 0.00000 0.00000 -0.88714 D32 -2.98636 0.00000 -0.00000 0.00000 0.00000 -2.98636 D33 -3.00492 -0.00000 -0.00000 -0.00001 -0.00001 -3.00492 D34 1.20352 0.00000 0.00000 -0.00000 -0.00000 1.20352 D35 -0.89569 0.00000 -0.00000 -0.00000 -0.00000 -0.89570 D36 -0.91282 -0.00000 -0.00000 -0.00001 -0.00001 -0.91283 D37 -2.98757 0.00000 0.00000 -0.00000 -0.00000 -2.98757 D38 1.19640 0.00000 -0.00000 -0.00000 -0.00000 1.19640 D39 -0.08376 0.00000 -0.00000 -0.00000 -0.00000 -0.08376 D40 -3.10291 0.00000 -0.00000 0.00000 0.00000 -3.10290 D41 1.91151 -0.00000 -0.00000 -0.00001 -0.00001 1.91151 D42 -1.10763 -0.00000 -0.00000 -0.00000 -0.00000 -1.10764 D43 -2.25979 -0.00000 -0.00000 -0.00000 -0.00000 -2.25979 D44 1.00425 -0.00000 -0.00000 -0.00000 -0.00000 1.00425 D45 0.20834 0.00000 -0.00000 0.00002 0.00002 0.20836 D46 -2.95885 0.00000 -0.00000 0.00002 0.00002 -2.95883 D47 -1.81561 0.00000 -0.00000 0.00002 0.00002 -1.81559 D48 1.30040 0.00000 -0.00000 0.00001 0.00001 1.30041 D49 2.37511 0.00000 -0.00000 0.00002 0.00002 2.37513 D50 -0.79208 0.00000 -0.00000 0.00002 0.00002 -0.79206 D51 -3.04072 -0.00000 -0.00000 0.00000 0.00000 -3.04071 D52 0.04471 0.00000 -0.00000 0.00001 0.00001 0.04472 D53 -0.01759 -0.00000 -0.00000 -0.00000 -0.00000 -0.01759 D54 3.06784 0.00000 -0.00000 0.00000 0.00000 3.06785 D55 -0.01078 -0.00000 0.00000 -0.00000 -0.00000 -0.01078 D56 3.06895 0.00000 0.00000 -0.00000 -0.00000 3.06894 D57 -3.03161 -0.00000 0.00000 -0.00000 -0.00000 -3.03161 D58 0.04812 0.00000 0.00000 -0.00000 -0.00000 0.04812 D59 -3.13982 0.00000 -0.00000 0.00001 0.00001 -3.13981 D60 -0.03619 -0.00000 0.00000 0.00000 0.00000 -0.03619 D61 0.05645 -0.00000 -0.00000 0.00000 0.00000 0.05646 D62 -3.12310 -0.00000 0.00000 -0.00000 -0.00000 -3.12310 D63 -3.12001 -0.00000 0.00000 -0.00000 -0.00000 -3.12001 D64 0.05941 -0.00000 0.00000 -0.00000 -0.00000 0.05941 D65 0.05997 0.00000 -0.00000 0.00000 0.00000 0.05997 D66 -3.04379 0.00000 -0.00000 0.00000 0.00000 -3.04379 D67 -0.02935 -0.00000 0.00000 -0.00000 -0.00000 -0.02935 D68 3.07257 -0.00000 0.00000 -0.00000 -0.00000 3.07257 D69 3.05395 0.00000 -0.00000 0.00001 0.00000 3.05396 D70 -0.02431 0.00000 -0.00000 0.00000 0.00000 -0.02431 D71 0.03400 -0.00000 0.00000 -0.00001 -0.00001 0.03399 D72 3.11314 -0.00000 0.00000 -0.00001 -0.00000 3.11313 D73 -3.08245 0.00000 0.00000 -0.00000 -0.00000 -3.08245 D74 -0.00331 -0.00000 -0.00000 -0.00000 -0.00000 -0.00331 D75 0.00484 0.00000 -0.00000 0.00000 0.00000 0.00485 D76 3.14013 0.00000 -0.00000 0.00000 0.00000 3.14013 D77 -3.12647 0.00000 -0.00000 0.00001 0.00001 -3.12647 D78 0.00881 0.00000 -0.00000 0.00001 0.00001 0.00882 D79 -3.08502 0.00000 0.00000 0.00002 0.00002 -3.08500 D80 0.05358 0.00000 0.00000 0.00002 0.00002 0.05360 D81 0.06321 0.00000 0.00000 0.00002 0.00002 0.06323 D82 -3.08137 0.00000 0.00000 0.00002 0.00002 -3.08135 D83 3.14026 -0.00000 -0.00000 -0.00000 -0.00000 3.14026 D84 0.00436 -0.00000 0.00000 0.00000 0.00000 0.00436 D85 0.00164 0.00000 -0.00000 0.00000 0.00000 0.00164 D86 -3.13426 0.00000 0.00000 0.00000 0.00000 -3.13426 D87 -3.14041 0.00000 -0.00000 0.00000 0.00000 -3.14041 D88 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D89 -0.00174 -0.00000 -0.00000 -0.00000 -0.00000 -0.00174 D90 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D93 3.13536 -0.00000 -0.00000 -0.00000 -0.00000 3.13536 D94 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D95 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D96 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D97 3.13924 0.00000 -0.00000 -0.00000 -0.00000 3.13924 D98 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D99 0.00020 0.00000 -0.00000 0.00000 0.00000 0.00020 D100 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D101 3.14038 -0.00000 -0.00000 -0.00000 -0.00000 3.14038 D102 -0.00121 -0.00000 -0.00000 -0.00000 -0.00000 -0.00121 D103 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D104 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D105 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D106 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.901776D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175393 5.357455 7.775088 2 9 0 0.039483 7.367935 1.070121 3 9 0 2.828788 10.167544 4.825056 4 8 0 2.568981 5.935572 5.052157 5 1 0 1.619466 5.752287 5.047701 6 7 0 4.946515 6.168238 1.652408 7 7 0 4.799199 8.214834 2.636255 8 7 0 4.641305 7.222426 3.555385 9 7 0 1.772772 7.738473 8.786586 10 7 0 0.083636 9.096947 16.079886 11 6 0 4.982180 7.522217 1.521615 12 6 0 4.720419 6.019705 2.946965 13 6 0 4.279313 7.531845 4.917675 14 6 0 2.759643 7.335084 5.156989 15 6 0 1.972477 8.099965 4.047714 16 6 0 1.290975 7.382817 3.062574 17 6 0 0.697446 8.074195 2.015243 18 6 0 0.724898 9.468050 1.939468 19 6 0 1.427101 10.160484 2.905357 20 6 0 2.045896 9.487012 3.924571 21 6 0 2.370141 7.854614 6.483630 22 6 0 2.086184 7.135507 7.626712 23 6 0 1.806093 5.513090 9.415787 24 6 0 1.626138 6.854439 9.786395 25 6 0 1.295638 7.315351 11.137444 26 6 0 1.202707 6.420556 12.213808 27 6 0 0.890907 6.872819 13.484809 28 6 0 0.665577 8.240914 13.701909 29 6 0 0.757232 9.145053 12.631557 30 6 0 1.069642 8.681527 11.365655 31 6 0 0.345828 8.711094 15.008141 32 1 0 5.157559 8.018529 0.576952 33 1 0 4.610936 5.090801 3.487309 34 1 0 1.257021 6.300154 3.066441 35 1 0 0.163760 9.958136 1.144943 36 1 0 2.317288 8.932575 6.595165 37 1 0 1.725591 4.634464 10.041413 38 1 0 1.379366 5.360236 12.066131 39 1 0 0.821900 6.176154 14.312868 40 1 0 0.582840 10.201902 12.801908 41 1 0 1.143048 9.372315 10.532978 42 1 0 4.564852 8.563921 5.111879 43 1 0 4.818868 6.868762 5.598354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318519 0.000000 3 F 5.680367 5.451383 0.000000 4 O 2.811314 4.930175 4.246017 0.000000 5 H 2.811332 4.574692 4.583287 0.967053 0.000000 6 N 6.769321 5.085006 5.526745 4.155129 4.771822 7 N 6.438678 5.081821 3.533617 4.000686 4.689340 8 N 5.231131 5.232062 3.683885 2.861965 3.676932 9 N 2.618106 7.917413 4.765425 4.222601 4.236473 10 N 9.344994 15.109086 11.634141 11.738059 11.629902 11 C 7.188197 4.965672 4.748428 4.561327 5.183993 12 C 5.497864 5.220289 4.930523 3.011245 3.755065 13 C 4.161642 5.727713 3.009902 2.343375 3.202892 14 C 3.332688 4.909464 2.852681 1.416324 1.953764 15 C 4.632046 3.624693 2.369053 2.459536 2.576079 16 C 5.205005 2.352939 3.636746 2.772410 2.589838 17 C 6.537646 1.350916 4.101193 4.159230 3.929017 18 C 7.283913 2.374035 3.638992 5.056468 4.926282 19 C 6.880647 3.618273 2.376978 4.874681 4.904981 20 C 5.647698 4.082165 1.373651 3.762684 3.923191 21 C 2.818084 5.913958 2.882858 2.402368 2.654276 22 C 1.786461 6.872547 4.194519 2.881192 2.963515 23 C 1.688934 8.729920 6.616998 4.449916 4.378609 24 C 2.566710 8.874378 6.085878 4.913886 4.865183 25 C 3.989080 10.145525 7.094490 6.368352 6.295474 26 C 4.666748 11.244215 8.442613 7.306925 7.209255 27 C 6.045424 12.453696 9.465829 8.648929 8.542317 28 C 6.761737 12.677388 9.337553 9.151817 9.055301 29 C 6.319998 11.719220 8.141148 8.427960 8.352795 30 C 5.016404 10.429994 6.934138 7.046171 6.985648 31 C 8.179930 14.005939 10.582133 10.572017 10.468383 32 H 8.233334 5.182777 5.299795 5.573769 6.135271 33 H 4.938423 5.650337 5.544271 2.707761 3.438209 34 H 4.889115 2.570573 4.529888 2.407743 2.087323 35 H 8.316956 2.594260 4.548567 6.101838 5.919439 36 H 3.767470 6.177589 2.218123 3.380273 3.604973 37 H 2.421005 9.528846 7.683905 5.224640 5.118393 38 H 4.364254 11.257814 8.811594 7.137368 7.033470 39 H 6.726424 13.319267 10.487009 9.427138 9.309086 40 H 7.160573 12.081450 8.287076 9.066695 9.000077 41 H 4.979035 9.735556 6.004538 6.624491 6.589372 42 H 4.804542 6.184267 2.380712 3.300801 4.072432 43 H 3.743018 6.602771 3.929423 2.496230 3.433061 6 7 8 9 10 6 N 0.000000 7 N 2.275568 0.000000 8 N 2.196767 1.361839 0.000000 9 N 7.964596 6.871154 5.988343 0.000000 10 N 15.504098 14.273958 13.459172 7.608604 0.000000 11 C 1.360749 1.324999 2.083817 7.945242 15.440815 12 C 1.322520 2.218408 1.350174 6.763428 14.263337 13 C 3.600910 2.437546 1.443126 4.614534 12.026979 14 C 4.292555 3.359739 2.473556 3.782937 11.383096 15 C 4.279482 3.161609 2.852211 4.756834 12.220264 16 C 4.102042 3.630653 3.390177 5.755253 13.185080 17 C 4.671071 4.150881 4.318746 6.864410 14.115133 18 C 5.365931 4.319259 4.795025 7.139503 14.159815 19 C 5.467557 3.902438 4.402934 6.369810 13.285489 20 C 4.958889 3.295281 3.464217 5.174087 12.318860 21 C 5.729073 4.564250 3.759317 2.382005 9.942818 22 C 6.693984 5.781874 4.807484 1.344286 8.905818 23 C 8.400091 7.887976 6.730867 2.312863 7.760226 24 C 8.812351 7.939994 6.931965 1.342623 6.856835 25 C 10.227936 9.238735 8.287927 2.435820 5.391732 26 C 11.208164 10.386708 9.350681 3.715875 4.833420 27 C 12.527973 11.608914 10.619848 4.858018 3.511817 28 C 12.954262 11.812545 10.945121 5.063469 2.593496 29 C 12.122427 10.821686 10.057804 4.218245 3.513833 30 C 10.756111 9.504200 8.711261 2.834667 4.834125 31 C 14.352981 13.158357 12.322048 6.456772 1.168873 32 H 2.150517 2.099449 3.125918 8.884442 16.347741 33 H 2.154146 3.243349 2.132928 6.568690 13.968488 34 H 3.953386 4.049455 3.541614 5.920712 13.362210 35 H 6.123364 5.172080 5.774318 8.118530 14.959966 36 H 6.243817 4.727368 4.191173 2.554350 9.745571 37 H 9.116042 8.780802 7.567529 3.348386 7.685892 38 H 11.037348 10.429120 9.302730 4.070159 5.634905 39 H 13.315396 12.502737 11.463245 5.821064 3.492623 40 H 12.634218 11.183319 10.528372 4.858727 3.495035 41 H 10.178261 8.778692 8.096087 2.473029 5.653882 42 H 4.225270 2.511075 2.056242 4.688342 11.860126 43 H 4.009678 3.253663 2.080944 4.494432 11.715364 11 12 13 14 15 11 C 0.000000 12 C 2.087507 0.000000 13 C 3.468045 2.522863 0.000000 14 C 4.265048 3.234048 1.550929 0.000000 15 C 3.971559 3.618054 2.530036 1.560501 0.000000 16 C 4.002372 3.692225 3.520479 2.558483 1.396155 17 C 4.348251 4.612303 4.641985 3.830079 2.399439 18 C 4.699501 5.373111 5.025184 4.363733 2.805853 19 C 4.638295 5.290909 4.369700 3.850766 2.418295 20 C 4.272748 4.486758 3.130029 2.580519 1.394437 21 C 5.617368 4.625872 2.490248 1.477024 2.480326 22 C 6.768201 5.484910 3.507960 2.567667 3.708414 23 C 8.743116 7.113059 5.515904 4.729300 5.961192 24 C 8.945140 7.553089 5.585934 4.790329 5.882495 25 C 10.300367 8.971720 6.901791 6.157073 7.165054 26 C 11.393905 9.920149 7.995876 7.284168 8.372458 27 C 12.660105 11.244515 9.236417 8.547424 9.577810 28 C 12.942533 11.706593 9.524948 8.844281 9.743271 29 C 11.996441 10.920896 8.632003 7.947000 8.732204 30 C 10.656316 9.554465 7.293847 6.573929 7.396322 31 C 14.310680 13.109256 10.894055 10.235483 11.097316 32 H 1.081421 3.131030 4.455340 5.214771 4.711429 33 H 3.148581 1.080195 2.848616 3.354389 4.041112 34 H 4.213874 3.476787 3.752116 2.774769 2.171197 35 H 5.412277 6.286625 6.087542 5.451194 3.892343 36 H 5.901836 5.250639 2.936931 2.194540 2.702155 37 H 9.567207 7.824262 6.416307 5.676285 6.927848 38 H 11.350826 9.734306 8.014112 7.317201 8.494286 39 H 13.517987 12.016933 10.102537 9.430169 10.507057 40 H 12.400803 11.477379 9.107923 8.449965 9.109618 41 H 9.968272 9.032450 6.689926 5.972013 6.660741 42 H 3.761556 3.344262 1.088315 2.184228 2.840441 43 H 4.132006 2.785759 1.092759 2.157004 3.467316 16 17 18 19 20 16 C 0.000000 17 C 1.388230 0.000000 18 C 2.435160 1.396183 0.000000 19 C 2.785440 2.382708 1.380396 0.000000 20 C 2.395951 2.731283 2.384540 1.369405 0.000000 21 C 3.618123 4.776254 5.095037 4.360091 3.052644 22 C 4.639491 5.856476 6.295919 5.645889 4.386006 23 C 6.642630 7.909261 8.526783 8.007971 6.782552 24 C 6.752872 7.920927 8.319703 7.636637 6.439535 25 C 8.075153 9.173234 9.463753 8.710873 7.569976 26 C 9.202109 10.344106 10.727422 10.034175 8.878376 27 C 10.442372 11.533936 11.834596 11.091485 9.978284 28 C 10.692189 11.687899 11.826428 10.992279 9.952606 29 C 9.744526 10.670354 10.697015 9.801979 8.808473 30 C 8.406948 9.377504 9.465223 8.596030 7.547953 31 C 12.056292 13.013250 13.096063 12.237126 11.240009 32 H 4.640357 4.686617 4.858605 4.891396 4.800566 33 H 4.056584 5.136440 6.054536 6.014745 5.108551 34 H 1.083202 2.136671 3.404231 3.867431 3.393343 35 H 3.402968 2.142773 1.089188 2.176242 3.389797 36 H 3.991775 4.933193 4.949541 3.989346 2.741008 37 H 7.513090 8.792510 9.487173 9.030464 7.814446 38 H 9.228362 10.433165 10.947682 10.342361 9.152023 39 H 11.324539 12.443859 12.804179 12.098448 10.971630 40 H 10.163824 10.995109 10.888127 9.932583 9.025448 41 H 7.732200 8.627600 8.604209 7.673493 6.670781 42 H 4.038927 4.978535 5.062300 4.154905 2.933758 43 H 4.374981 5.592662 6.074893 5.439829 4.164871 21 22 23 24 25 21 C 0.000000 22 C 1.379994 0.000000 23 C 3.794527 2.431353 0.000000 24 C 3.530177 2.225954 1.403193 0.000000 25 C 4.806594 3.603130 2.544172 1.465265 0.000000 26 C 6.021160 4.725794 3.002747 2.501975 1.402802 27 C 7.222781 5.984563 4.386727 3.770831 2.422760 28 C 7.426865 6.336250 5.206980 4.263360 2.798236 29 C 6.485655 5.554536 4.963108 3.754579 2.422822 30 C 5.119497 4.171717 3.792537 2.478306 1.403421 31 C 8.803334 7.745761 6.605606 5.687969 4.222859 32 H 6.533407 7.740296 9.779292 9.931761 11.266449 33 H 4.651641 5.262115 6.572087 7.190127 8.629275 34 H 3.915682 4.709713 6.421460 6.752871 8.134692 35 H 6.147722 7.326410 9.532185 9.297643 10.397862 36 H 1.085004 2.084934 4.462074 3.870437 4.928638 37 H 4.841759 3.495143 1.081606 2.236786 2.928019 38 H 6.194181 4.833179 2.688825 2.736920 2.166089 39 H 8.155443 6.871932 5.038819 4.647131 3.406687 40 H 6.973152 6.200442 5.911609 4.624640 3.407447 41 H 4.495152 3.786713 4.072022 2.670292 2.149363 42 H 2.683575 3.809009 5.953314 5.780093 6.968078 43 H 2.784220 3.413642 5.048510 5.266253 6.579826 26 27 28 29 30 26 C 0.000000 27 C 1.384632 0.000000 28 C 2.411775 1.403421 0.000000 29 C 2.792104 2.430834 1.404108 0.000000 30 C 2.418483 2.791807 2.411533 1.383823 0.000000 31 C 3.713368 2.448858 1.424623 2.450658 3.713824 32 H 12.393982 13.642937 13.874143 12.881981 11.556242 33 H 9.462350 10.815000 11.394171 10.719388 9.354272 34 H 9.148321 10.440516 10.827259 9.991731 8.636145 35 H 11.666775 12.740495 12.683771 11.530638 10.339889 36 H 6.254732 7.331053 7.328871 6.238345 4.937328 37 H 2.860565 4.190932 5.246841 5.290745 4.308434 38 H 1.085032 2.130528 3.388742 3.877060 3.408455 39 H 2.147277 1.084337 2.158921 3.412528 3.876124 40 H 3.876683 3.412338 2.159240 1.084602 2.147403 41 H 3.397297 3.876127 3.398554 2.145819 1.084402 42 H 8.144656 9.298584 9.439136 8.448742 7.165196 43 H 7.552598 8.810509 9.208704 8.434710 7.113689 31 32 33 34 35 31 C 0.000000 32 H 15.227988 0.000000 33 H 12.807312 4.164201 0.000000 34 H 12.216673 4.936047 3.590043 0.000000 35 H 13.920363 5.387273 6.996784 4.274132 0.000000 36 H 8.643718 6.717255 5.447827 4.528322 5.949317 37 H 6.571990 10.621032 7.175635 7.186398 10.484654 38 H 4.577322 12.383153 9.171250 9.049466 11.911789 39 H 2.671324 14.521283 11.520743 11.255524 13.716077 40 H 2.673227 13.234225 11.362688 10.509875 11.667042 41 H 4.593458 10.819957 8.944219 8.074672 9.457134 42 H 10.759081 4.605900 3.834569 4.500023 6.086873 43 H 10.580471 5.162475 2.767832 4.406887 7.144727 36 37 38 39 40 36 H 0.000000 37 H 5.540802 0.000000 38 H 6.600967 2.178554 0.000000 39 H 8.330485 4.630205 2.454449 0.000000 40 H 6.568345 6.318432 4.961607 4.306599 0.000000 41 H 4.132623 4.798773 4.301532 4.960459 2.479938 42 H 2.718012 6.913923 8.292921 10.216130 8.813396 43 H 3.392766 5.856724 7.479169 9.612399 8.996941 41 42 43 41 H 0.000000 42 H 6.461467 0.000000 43 H 6.643037 1.781782 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): 0.3450092 0.0570259 0.0542941 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 2809.4473242111 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-20331.chk" B after Tr= -0.000018 0.000012 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2491 2432. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3403 607. Error on total polarization charges = 0.00977 SCF Done: E(RM06L) = -1754.61756848 A.U. after 5 cycles NFock= 5 Conv=0.74D-08 -V/T= 2.0065 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 -0.000001944 0.000000129 0.000000509 2 9 0.000002242 0.000000148 -0.000000704 3 9 0.000002011 -0.000001082 -0.000000433 4 8 0.000000476 -0.000000718 0.000000078 5 1 -0.000000749 0.000000123 0.000000397 6 7 0.000003127 -0.000002491 0.000001580 7 7 0.000001919 -0.000002112 0.000000531 8 7 0.000002066 -0.000002445 0.000000572 9 7 -0.000000402 0.000000524 -0.000000509 10 7 -0.000002545 0.000002809 -0.000001198 11 6 0.000000526 -0.000002180 0.000001220 12 6 -0.000001367 -0.000002086 0.000001227 13 6 0.000000297 -0.000001871 0.000001104 14 6 0.000000084 -0.000000209 0.000000239 15 6 0.000001955 -0.000000906 0.000000170 16 6 0.000001523 0.000000202 -0.000000321 17 6 0.000001636 0.000000012 -0.000000612 18 6 0.000003019 -0.000000322 -0.000000687 19 6 0.000002752 -0.000000467 -0.000001048 20 6 0.000002306 -0.000000217 -0.000000038 21 6 0.000000595 -0.000000538 -0.000000654 22 6 -0.000000519 0.000000367 0.000000809 23 6 -0.000001627 0.000000714 -0.000000307 24 6 -0.000001823 0.000000925 0.000000706 25 6 -0.000001721 0.000001531 -0.000000592 26 6 -0.000002471 0.000001576 -0.000000401 27 6 -0.000002893 0.000002389 -0.000000230 28 6 -0.000002075 0.000001807 -0.000001064 29 6 -0.000001232 0.000001792 -0.000000632 30 6 -0.000000927 0.000000890 -0.000000808 31 6 -0.000002256 0.000002697 -0.000000353 32 1 0.000002674 -0.000002841 0.000000842 33 1 -0.000000327 -0.000002176 0.000001567 34 1 0.000000523 -0.000000349 -0.000000160 35 1 0.000003336 0.000000123 -0.000001274 36 1 0.000000707 0.000000100 -0.000000083 37 1 -0.000002787 0.000000663 0.000000454 38 1 -0.000003113 0.000001256 0.000000107 39 1 -0.000003497 0.000002025 -0.000000111 40 1 -0.000000727 0.000002075 -0.000001018 41 1 -0.000000323 0.000001395 -0.000000784 42 1 0.000001147 -0.000001471 0.000000626 43 1 0.000000403 -0.000001793 0.000001283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003497 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000949 RMS 0.000000188 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= -7.96D-11 DEPred=-8.90D-11 R= 8.94D-01 Trust test= 8.94D-01 RLast= 9.77D-05 DXMaxT set to 3.83D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00244 0.00558 0.00733 0.00963 0.01140 Eigenvalues --- 0.01248 0.01532 0.01584 0.01627 0.01793 Eigenvalues --- 0.01807 0.01827 0.01984 0.02041 0.02049 Eigenvalues --- 0.02074 0.02120 0.02127 0.02152 0.02170 Eigenvalues --- 0.02172 0.02190 0.02206 0.02211 0.02212 Eigenvalues --- 0.02238 0.02258 0.02315 0.02402 0.02423 Eigenvalues --- 0.02462 0.02470 0.03593 0.04592 0.05182 Eigenvalues --- 0.05494 0.05689 0.06570 0.07020 0.07467 Eigenvalues --- 0.08487 0.08562 0.09181 0.12615 0.13339 Eigenvalues --- 0.14682 0.15779 0.15851 0.15983 0.16001 Eigenvalues --- 0.16005 0.16008 0.16027 0.16035 0.16186 Eigenvalues --- 0.16453 0.17377 0.20351 0.21972 0.22228 Eigenvalues --- 0.22855 0.23055 0.23362 0.23653 0.23904 Eigenvalues --- 0.24022 0.24043 0.24668 0.24960 0.24994 Eigenvalues --- 0.25042 0.25112 0.25726 0.26081 0.26180 Eigenvalues --- 0.26639 0.30730 0.32305 0.33957 0.34197 Eigenvalues --- 0.34344 0.34686 0.34855 0.35033 0.35083 Eigenvalues --- 0.35143 0.35181 0.35278 0.35465 0.35633 Eigenvalues --- 0.35880 0.36213 0.37370 0.37909 0.39597 Eigenvalues --- 0.40020 0.41377 0.41610 0.41918 0.42296 Eigenvalues --- 0.43228 0.43566 0.44677 0.45133 0.45297 Eigenvalues --- 0.45817 0.46442 0.46659 0.46763 0.48603 Eigenvalues --- 0.49020 0.50734 0.51139 0.51331 0.52124 Eigenvalues --- 0.53142 0.54426 0.54846 0.55141 0.56261 Eigenvalues --- 0.59236 0.65750 1.22462 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-4.25785599D-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= 2.44309573D-03 Quartic linear search produced a step of -0.19699. Iteration 1 RMS(Cart)= 0.00003323 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 3.37592 -0.00000 -0.00000 0.00000 0.00000 3.37592 R2 3.19162 -0.00000 -0.00000 -0.00000 -0.00000 3.19162 R3 2.55286 -0.00000 0.00000 -0.00000 -0.00000 2.55286 R4 2.59582 -0.00000 -0.00000 0.00000 0.00000 2.59583 R5 1.82747 0.00000 0.00000 -0.00000 -0.00000 1.82747 R6 2.67647 -0.00000 0.00000 -0.00000 -0.00000 2.67646 R7 2.57144 0.00000 0.00000 0.00000 0.00000 2.57144 R8 2.49920 0.00000 0.00000 -0.00000 -0.00000 2.49920 R9 2.57350 0.00000 -0.00000 0.00000 0.00000 2.57350 R10 2.50388 -0.00000 -0.00000 -0.00000 -0.00000 2.50388 R11 2.55146 -0.00000 -0.00000 0.00000 0.00000 2.55146 R12 2.72711 0.00000 0.00000 -0.00000 -0.00000 2.72711 R13 2.54033 -0.00000 0.00000 -0.00000 -0.00000 2.54033 R14 2.53719 0.00000 -0.00000 0.00000 0.00000 2.53719 R15 2.20885 -0.00000 -0.00000 0.00000 0.00000 2.20885 R16 2.04359 0.00000 0.00000 -0.00000 0.00000 2.04359 R17 2.04127 0.00000 0.00000 -0.00000 0.00000 2.04127 R18 2.93083 -0.00000 -0.00000 -0.00000 -0.00000 2.93083 R19 2.05662 0.00000 0.00000 -0.00000 -0.00000 2.05662 R20 2.06501 0.00000 0.00000 0.00000 0.00000 2.06502 R21 2.94892 -0.00000 -0.00000 0.00000 0.00000 2.94892 R22 2.79117 -0.00000 -0.00000 -0.00000 -0.00000 2.79117 R23 2.63835 0.00000 0.00000 -0.00000 -0.00000 2.63835 R24 2.63510 -0.00000 -0.00000 -0.00000 -0.00000 2.63510 R25 2.62337 0.00000 0.00000 -0.00000 -0.00000 2.62337 R26 2.04696 0.00000 0.00000 -0.00000 -0.00000 2.04696 R27 2.63840 -0.00000 -0.00000 0.00000 0.00000 2.63840 R28 2.60857 -0.00000 -0.00000 -0.00000 -0.00000 2.60857 R29 2.05827 0.00000 0.00000 -0.00000 -0.00000 2.05827 R30 2.58780 0.00000 0.00000 -0.00000 -0.00000 2.58780 R31 2.60781 0.00000 -0.00000 0.00000 0.00000 2.60781 R32 2.05036 0.00000 0.00000 -0.00000 0.00000 2.05036 R33 2.65165 0.00000 0.00000 -0.00000 -0.00000 2.65165 R34 2.04394 0.00000 0.00000 -0.00000 -0.00000 2.04394 R35 2.76895 -0.00000 -0.00000 -0.00000 -0.00000 2.76895 R36 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R37 2.65208 -0.00000 -0.00000 -0.00000 -0.00000 2.65208 R38 2.61657 0.00000 -0.00000 0.00000 0.00000 2.61658 R39 2.05041 0.00000 0.00000 -0.00000 -0.00000 2.05041 R40 2.65208 -0.00000 -0.00000 -0.00000 -0.00000 2.65208 R41 2.04910 0.00000 0.00000 -0.00000 -0.00000 2.04910 R42 2.65338 -0.00000 -0.00000 0.00000 0.00000 2.65338 R43 2.69215 0.00000 0.00000 -0.00000 0.00000 2.69215 R44 2.61505 0.00000 0.00000 -0.00000 0.00000 2.61505 R45 2.04960 0.00000 0.00000 -0.00000 -0.00000 2.04960 R46 2.04922 0.00000 0.00000 -0.00000 0.00000 2.04922 A1 1.54884 -0.00000 -0.00000 -0.00000 -0.00000 1.54884 A2 1.89631 -0.00000 -0.00000 -0.00000 -0.00000 1.89631 A3 1.78270 0.00000 -0.00000 0.00000 0.00000 1.78270 A4 1.77507 -0.00000 -0.00000 0.00000 0.00000 1.77507 A5 1.91581 0.00000 0.00000 -0.00000 0.00000 1.91581 A6 2.10592 -0.00000 0.00000 -0.00000 -0.00000 2.10592 A7 2.25373 -0.00000 -0.00000 0.00000 0.00000 2.25373 A8 1.95265 -0.00000 -0.00000 0.00000 0.00000 1.95265 A9 2.02156 -0.00000 0.00000 -0.00000 -0.00000 2.02156 A10 2.14704 -0.00000 -0.00000 0.00000 0.00000 2.14704 A11 2.11454 0.00000 -0.00000 0.00000 0.00000 2.11454 A12 1.92951 -0.00000 -0.00000 -0.00000 -0.00000 1.92951 A13 2.21875 0.00000 -0.00000 0.00000 0.00000 2.21876 A14 2.13492 0.00000 0.00000 -0.00000 -0.00000 2.13492 A15 1.94362 -0.00000 0.00000 -0.00000 -0.00000 1.94361 A16 1.88175 0.00000 0.00000 -0.00000 -0.00000 1.88175 A17 1.91140 0.00000 -0.00000 0.00000 0.00000 1.91140 A18 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A19 1.88673 0.00000 0.00000 0.00000 0.00000 1.88673 A20 1.91213 -0.00000 -0.00000 0.00000 0.00000 1.91213 A21 1.81919 -0.00000 0.00000 -0.00000 -0.00000 1.81919 A22 1.94315 0.00000 0.00000 0.00000 0.00000 1.94315 A23 1.95902 0.00000 -0.00000 0.00000 0.00000 1.95902 A24 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89905 A25 1.93089 0.00000 -0.00000 0.00000 0.00000 1.93089 A26 1.91032 0.00000 -0.00000 0.00000 0.00000 1.91033 A27 2.08982 0.00000 0.00000 -0.00000 -0.00000 2.08982 A28 2.12207 -0.00000 -0.00000 0.00000 0.00000 2.12207 A29 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 A30 2.07741 0.00000 -0.00000 0.00000 0.00000 2.07741 A31 2.12491 0.00000 0.00000 -0.00000 -0.00000 2.12490 A32 2.07953 -0.00000 -0.00000 0.00000 0.00000 2.07953 A33 2.06653 -0.00000 -0.00000 0.00000 0.00000 2.06653 A34 2.08695 0.00000 -0.00000 0.00000 0.00000 2.08695 A35 2.12909 0.00000 0.00000 -0.00000 -0.00000 2.12909 A36 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 A37 2.06993 0.00000 0.00000 -0.00000 -0.00000 2.06993 A38 2.14932 0.00000 -0.00000 0.00000 0.00000 2.14932 A39 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A40 2.05433 -0.00000 0.00000 -0.00000 -0.00000 2.05433 A41 2.09647 0.00000 0.00000 -0.00000 -0.00000 2.09647 A42 2.13073 0.00000 -0.00000 0.00000 0.00000 2.13073 A43 2.23313 -0.00000 -0.00000 -0.00000 -0.00000 2.23313 A44 2.04276 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0.00000 2.10071 A63 2.09204 -0.00000 -0.00000 -0.00000 -0.00000 2.09204 A64 2.09360 -0.00000 -0.00000 0.00000 0.00000 2.09360 A65 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A66 2.09564 0.00000 -0.00000 0.00000 0.00000 2.09564 A67 2.09023 0.00000 0.00000 -0.00000 -0.00000 2.09023 A68 2.09119 -0.00000 -0.00000 -0.00000 -0.00000 2.09119 A69 2.10176 0.00000 -0.00000 0.00000 0.00000 2.10176 A70 2.10735 -0.00000 -0.00000 -0.00000 -0.00000 2.10735 A71 2.07642 0.00000 0.00000 -0.00000 0.00000 2.07642 A72 2.09941 -0.00000 -0.00000 0.00000 0.00000 2.09941 A73 3.14165 0.00000 0.00000 -0.00000 -0.00000 3.14164 A74 3.14177 -0.00000 -0.00000 -0.00000 -0.00000 3.14177 D1 -0.01464 -0.00000 -0.00000 -0.00000 -0.00000 -0.01464 D2 3.06950 -0.00000 -0.00000 -0.00000 -0.00000 3.06950 D3 0.00537 0.00000 0.00000 0.00000 0.00000 0.00538 D4 3.13758 0.00000 0.00000 -0.00001 -0.00000 3.13757 D5 -2.98236 -0.00000 0.00000 -0.00002 -0.00002 -2.98237 D6 -0.93791 -0.00000 0.00000 -0.00002 -0.00002 -0.93793 D7 1.21050 -0.00000 0.00000 -0.00002 -0.00002 1.21048 D8 0.00317 0.00000 0.00000 0.00001 0.00002 0.00318 D9 3.13434 0.00000 0.00000 0.00000 0.00000 3.13434 D10 -0.01166 -0.00000 -0.00001 -0.00001 -0.00002 -0.01168 D11 3.13380 -0.00000 0.00000 -0.00001 -0.00001 3.13380 D12 -0.01325 -0.00000 -0.00000 0.00000 -0.00000 -0.01325 D13 -3.03336 -0.00000 0.00000 -0.00001 -0.00001 -3.03337 D14 0.00625 -0.00000 -0.00000 -0.00001 -0.00001 0.00624 D15 -3.12513 0.00000 0.00000 0.00000 0.00000 -3.12513 D16 0.01657 0.00000 0.00001 0.00001 0.00001 0.01658 D17 -3.12867 0.00000 -0.00000 0.00000 0.00000 -3.12867 D18 3.02338 0.00000 0.00000 0.00001 0.00002 3.02339 D19 -0.12187 -0.00000 -0.00000 0.00001 0.00001 -0.12186 D20 1.72678 -0.00000 -0.00000 0.00002 0.00001 1.72679 D21 -0.39120 0.00000 -0.00001 0.00002 0.00002 -0.39118 D22 -2.47057 -0.00000 -0.00000 0.00002 0.00002 -2.47055 D23 -1.26727 0.00000 -0.00000 0.00001 0.00001 -1.26726 D24 2.89794 0.00000 -0.00000 0.00002 0.00001 2.89796 D25 0.81857 0.00000 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0.00000 -0.00000 -0.00000 -2.25980 D44 1.00425 -0.00000 0.00000 -0.00000 -0.00000 1.00425 D45 0.20836 -0.00000 -0.00000 0.00001 0.00001 0.20837 D46 -2.95883 -0.00000 -0.00000 0.00001 0.00001 -2.95882 D47 -1.81559 -0.00000 -0.00000 0.00001 0.00001 -1.81558 D48 1.30041 -0.00000 -0.00000 0.00001 0.00001 1.30042 D49 2.37513 0.00000 -0.00000 0.00002 0.00001 2.37514 D50 -0.79206 0.00000 -0.00000 0.00002 0.00001 -0.79205 D51 -3.04071 -0.00000 -0.00000 0.00000 0.00000 -3.04071 D52 0.04472 0.00000 -0.00000 0.00001 0.00000 0.04472 D53 -0.01759 -0.00000 0.00000 -0.00000 -0.00000 -0.01759 D54 3.06785 0.00000 -0.00000 0.00000 0.00000 3.06785 D55 -0.01078 0.00000 0.00000 -0.00000 -0.00000 -0.01079 D56 3.06894 0.00000 0.00000 -0.00000 -0.00000 3.06894 D57 -3.03161 -0.00000 0.00000 -0.00000 0.00000 -3.03161 D58 0.04812 -0.00000 0.00000 -0.00000 -0.00000 0.04811 D59 -3.13981 -0.00000 -0.00000 0.00000 0.00000 -3.13981 D60 -0.03619 0.00000 -0.00000 0.00000 0.00000 -0.03618 D61 0.05646 -0.00000 -0.00000 -0.00000 -0.00000 0.05646 D62 -3.12310 0.00000 0.00000 -0.00000 -0.00000 -3.12310 D63 -3.12001 0.00000 0.00000 -0.00000 0.00000 -3.12001 D64 0.05941 0.00000 0.00000 -0.00000 -0.00000 0.05941 D65 0.05997 -0.00000 -0.00000 0.00000 -0.00000 0.05997 D66 -3.04379 -0.00000 -0.00000 -0.00000 -0.00000 -3.04379 D67 -0.02935 -0.00000 0.00000 -0.00000 -0.00000 -0.02936 D68 3.07257 0.00000 0.00000 -0.00000 -0.00000 3.07257 D69 3.05396 -0.00000 -0.00000 0.00000 0.00000 3.05396 D70 -0.02431 0.00000 -0.00000 0.00000 0.00000 -0.02431 D71 0.03399 -0.00000 0.00000 -0.00001 -0.00001 0.03398 D72 3.11313 -0.00000 0.00000 -0.00001 -0.00001 3.11313 D73 -3.08245 -0.00000 0.00000 -0.00001 -0.00001 -3.08246 D74 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D75 0.00485 -0.00000 -0.00000 -0.00000 -0.00000 0.00484 D76 3.14013 -0.00000 -0.00000 -0.00000 -0.00000 3.14012 D77 -3.12647 -0.00000 -0.00000 0.00001 0.00001 -3.12646 D78 0.00882 0.00000 -0.00000 0.00001 0.00001 0.00882 D79 -3.08500 0.00000 -0.00000 0.00005 0.00004 -3.08495 D80 0.05360 0.00000 -0.00000 0.00005 0.00004 0.05365 D81 0.06323 0.00000 -0.00000 0.00005 0.00004 0.06327 D82 -3.08135 0.00000 -0.00000 0.00005 0.00004 -3.08131 D83 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14025 D84 0.00436 -0.00000 -0.00000 0.00000 0.00000 0.00436 D85 0.00164 -0.00000 -0.00000 0.00000 0.00000 0.00164 D86 -3.13426 -0.00000 -0.00000 0.00000 0.00000 -3.13425 D87 -3.14041 0.00000 -0.00000 0.00000 0.00000 -3.14041 D88 0.00156 0.00000 -0.00000 0.00000 0.00000 0.00156 D89 -0.00174 0.00000 0.00000 -0.00000 -0.00000 -0.00174 D90 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D93 3.13536 -0.00000 0.00000 -0.00000 -0.00000 3.13536 D94 -0.00416 0.00000 0.00000 -0.00000 -0.00000 -0.00417 D95 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 -3.14048 0.00000 -0.00000 0.00000 0.00000 -3.14048 D97 3.13924 0.00000 0.00000 -0.00000 -0.00000 3.13924 D98 -0.00094 0.00000 -0.00000 0.00000 0.00000 -0.00094 D99 0.00020 -0.00000 -0.00000 -0.00000 -0.00000 0.00020 D100 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D101 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D102 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D103 0.00083 0.00000 -0.00000 0.00000 0.00000 0.00083 D104 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D105 -3.14077 -0.00000 -0.00000 0.00000 0.00000 -3.14077 D106 0.00044 0.00000 -0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.033057D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175381 5.357459 7.775084 2 9 0 0.039503 7.367958 1.070100 3 9 0 2.828794 10.167549 4.825060 4 8 0 2.568964 5.935579 5.052153 5 1 0 1.619448 5.752297 5.047709 6 7 0 4.946513 6.168214 1.652421 7 7 0 4.799207 8.214814 2.636258 8 7 0 4.641294 7.222411 3.555390 9 7 0 1.772765 7.738477 8.786587 10 7 0 0.083648 9.096935 16.079895 11 6 0 4.982186 7.522192 1.521621 12 6 0 4.720393 6.019688 2.946975 13 6 0 4.279303 7.531841 4.917678 14 6 0 2.759632 7.335088 5.156988 15 6 0 1.972478 8.099975 4.047710 16 6 0 1.290980 7.382832 3.062563 17 6 0 0.697463 8.074213 2.015227 18 6 0 0.724924 9.468068 1.939453 19 6 0 1.427124 10.160497 2.905348 20 6 0 2.045905 9.487022 3.924568 21 6 0 2.370127 7.854619 6.483628 22 6 0 2.086175 7.135512 7.626712 23 6 0 1.806092 5.513093 9.415786 24 6 0 1.626135 6.854441 9.786396 25 6 0 1.295638 7.315350 11.137446 26 6 0 1.202763 6.420560 12.213818 27 6 0 0.890965 6.872821 13.484821 28 6 0 0.665582 8.240908 13.701914 29 6 0 0.757182 9.145042 12.631553 30 6 0 1.069589 8.681518 11.365649 31 6 0 0.345837 8.711086 15.008148 32 1 0 5.157581 8.018498 0.576958 33 1 0 4.610890 5.090788 3.487322 34 1 0 1.257019 6.300169 3.066431 35 1 0 0.163796 9.958157 1.144923 36 1 0 2.317270 8.932580 6.595162 37 1 0 1.725588 4.634466 10.041410 38 1 0 1.379466 5.360247 12.066148 39 1 0 0.822002 6.176160 14.312887 40 1 0 0.582747 10.201885 12.801898 41 1 0 1.142953 9.372302 10.532965 42 1 0 4.564843 8.563919 5.111872 43 1 0 4.818855 6.868764 5.598365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318531 0.000000 3 F 5.680366 5.451384 0.000000 4 O 2.811313 4.930175 4.246017 0.000000 5 H 2.811323 4.574708 4.583289 0.967053 0.000000 6 N 6.769306 5.085000 5.526758 4.155122 4.771826 7 N 6.438671 5.081810 3.533632 4.000682 4.689345 8 N 5.231117 5.232048 3.683891 2.861956 3.676928 9 N 2.618106 7.917427 4.765426 4.222602 4.236464 10 N 9.344994 15.109112 11.634146 11.738060 11.629893 11 C 7.188186 4.965659 4.748444 4.561320 5.183997 12 C 5.497842 5.220270 4.930528 3.011229 3.755055 13 C 4.161634 5.727706 3.009902 2.343373 3.202891 14 C 3.332686 4.909464 2.852682 1.416324 1.953763 15 C 4.632050 3.624693 2.369054 2.459536 2.576086 16 C 5.205013 2.352939 3.636746 2.772410 2.589853 17 C 6.537656 1.350916 4.101194 4.159230 3.929032 18 C 7.283922 2.374035 3.638993 5.056468 4.926295 19 C 6.880654 3.618273 2.376978 4.874680 4.904989 20 C 5.647701 4.082164 1.373652 3.762683 3.923197 21 C 2.818084 5.913961 2.882857 2.402368 2.654268 22 C 1.786462 6.872558 4.194518 2.881193 2.963506 23 C 1.688934 8.729938 6.616997 4.449916 4.378601 24 C 2.566710 8.874396 6.085879 4.913887 4.865174 25 C 3.989080 10.145545 7.094492 6.368352 6.295465 26 C 4.666747 11.244251 8.442609 7.306925 7.209253 27 C 6.045423 12.453732 9.465827 8.648930 8.542314 28 C 6.761736 12.677410 9.337556 9.151817 9.055291 29 C 6.319997 11.719227 8.141156 8.427960 8.352779 30 C 5.016403 10.429997 6.934147 7.046172 6.985631 31 C 8.179930 14.005963 10.582137 10.572018 10.468374 32 H 8.233326 5.182771 5.299815 5.573766 6.135280 33 H 4.938393 5.650313 5.544269 2.707736 3.438186 34 H 4.889121 2.570574 4.529888 2.407741 2.087338 35 H 8.316967 2.594259 4.548568 6.101837 5.919452 36 H 3.767471 6.177586 2.218122 3.380272 3.604963 37 H 2.421005 9.528865 7.683904 5.224640 5.118385 38 H 4.364254 11.257862 8.811586 7.137368 7.033475 39 H 6.726424 13.319313 10.487005 9.427139 9.309087 40 H 7.160572 12.081446 8.287089 9.066695 9.000057 41 H 4.979034 9.735543 6.004553 6.624490 6.589348 42 H 4.804541 6.184249 2.380705 3.300799 4.072430 43 H 3.743008 6.602770 3.929418 2.496236 3.433063 6 7 8 9 10 6 N 0.000000 7 N 2.275567 0.000000 8 N 2.196767 1.361839 0.000000 9 N 7.964592 6.871157 5.988338 0.000000 10 N 15.504092 14.273963 13.459167 7.608605 0.000000 11 C 1.360749 1.324999 2.083817 7.945243 15.440817 12 C 1.322520 2.218409 1.350174 6.763417 14.263325 13 C 3.600910 2.437546 1.443125 4.614530 12.026975 14 C 4.292556 3.359742 2.473553 3.782937 11.383096 15 C 4.279485 3.161611 2.852205 4.756840 12.220274 16 C 4.102039 3.630646 3.390165 5.755263 13.185095 17 C 4.671069 4.150873 4.318734 6.864424 14.115155 18 C 5.365933 4.319255 4.795016 7.139517 14.159840 19 C 5.467563 3.902439 4.402929 6.369822 13.285511 20 C 4.958897 3.295288 3.464216 5.174094 12.318872 21 C 5.729074 4.564255 3.759316 2.382006 9.942820 22 C 6.693978 5.781874 4.807477 1.344285 8.905819 23 C 8.400075 7.887968 6.730852 2.312863 7.760225 24 C 8.812341 7.939992 6.931955 1.342623 6.856835 25 C 10.227927 9.238735 8.287920 2.435821 5.391732 26 C 11.208142 10.386695 9.350660 3.715874 4.833420 27 C 12.527954 11.608903 10.619829 4.858017 3.511816 28 C 12.954254 11.812547 10.945115 5.063470 2.593497 29 C 12.122431 10.821701 10.057811 4.218246 3.513833 30 C 10.756116 9.504217 8.711269 2.834668 4.834125 31 C 14.352973 13.158360 12.322043 6.456772 1.168873 32 H 2.150517 2.099449 3.125918 8.884447 16.347748 33 H 2.154147 3.243349 2.132927 6.568670 13.968466 34 H 3.953379 4.049446 3.541600 5.920719 13.362220 35 H 6.123366 5.172075 5.774309 8.118546 14.959997 36 H 6.243823 4.727380 4.191178 2.554352 9.745576 37 H 9.116023 8.780792 7.567513 3.348386 7.685889 38 H 11.037315 10.429094 9.302696 4.070157 5.634905 39 H 13.315369 12.502718 11.463218 5.821063 3.492622 40 H 12.634231 11.183346 10.528388 4.858729 3.495036 41 H 10.178276 8.778722 8.096108 2.473032 5.653883 42 H 4.225267 2.511069 2.056240 4.688345 11.860132 43 H 4.009680 3.253662 2.080946 4.494422 11.715349 11 12 13 14 15 11 C 0.000000 12 C 2.087508 0.000000 13 C 3.468045 2.522863 0.000000 14 C 4.265050 3.234041 1.550929 0.000000 15 C 3.971561 3.618045 2.530032 1.560501 0.000000 16 C 4.002365 3.692207 3.520473 2.558483 1.396155 17 C 4.348244 4.612287 4.641978 3.830079 2.399440 18 C 4.699500 5.373100 5.025177 4.363734 2.805854 19 C 4.638299 5.290902 4.369694 3.850765 2.418295 20 C 4.272757 4.486755 3.130026 2.580520 1.394436 21 C 5.617372 4.625866 2.490248 1.477023 2.480327 22 C 6.768200 5.484898 3.507955 2.567666 3.708419 23 C 8.743105 7.113037 5.515895 4.729298 5.961198 24 C 8.945136 7.553073 5.585927 4.790328 5.882502 25 C 10.300364 8.971705 6.901785 6.157072 7.165062 26 C 11.393889 9.920121 7.995856 7.284165 8.372469 27 C 12.660092 11.244490 9.236400 8.547421 9.577821 28 C 12.942532 11.706580 9.524944 8.844281 9.743279 29 C 11.996453 10.920894 8.632012 7.947003 8.732209 30 C 10.656328 9.554464 7.293857 6.573932 7.396326 31 C 14.310681 13.109243 10.894051 10.235483 11.097325 32 H 1.081421 3.131031 4.455340 5.214776 4.711437 33 H 3.148582 1.080195 2.848615 3.354374 4.041097 34 H 4.213864 3.476766 3.752110 2.774767 2.171196 35 H 5.412274 6.286613 6.087535 5.451195 3.892344 36 H 5.901846 5.250639 2.936936 2.194540 2.702152 37 H 9.567194 7.824238 6.416298 5.676282 6.927853 38 H 11.350799 9.734267 8.014081 7.317195 8.494299 39 H 13.517967 12.016901 10.102513 9.430165 10.507071 40 H 12.400825 11.477386 9.107941 8.449970 9.109621 41 H 9.968296 9.032460 6.689951 5.972019 6.660740 42 H 3.761552 3.344262 1.088315 2.184227 2.840430 43 H 4.132007 2.785766 1.092759 2.157005 3.467315 16 17 18 19 20 16 C 0.000000 17 C 1.388230 0.000000 18 C 2.435160 1.396183 0.000000 19 C 2.785439 2.382708 1.380396 0.000000 20 C 2.395950 2.731283 2.384540 1.369404 0.000000 21 C 3.618125 4.776257 5.095040 4.360093 3.052646 22 C 4.639499 5.856487 6.295929 5.645897 4.386010 23 C 6.642643 7.909277 8.526799 8.007982 6.782558 24 C 6.752885 7.920943 8.319720 7.636651 6.439543 25 C 8.075166 9.173252 9.463772 8.710889 7.569985 26 C 9.202132 10.344136 10.727451 10.034196 8.878387 27 C 10.442394 11.533966 11.834627 11.091508 9.978296 28 C 10.692203 11.687919 11.826450 10.992298 9.952617 29 C 9.744532 10.670361 10.697027 9.801992 8.808482 30 C 8.406952 9.377509 9.465232 8.596040 7.547961 31 C 12.056307 13.013271 13.096087 12.237146 11.240020 32 H 4.640356 4.686616 4.858610 4.891407 4.800580 33 H 4.056561 5.136419 6.054520 6.014732 5.108542 34 H 1.083202 2.136671 3.404231 3.867429 3.393342 35 H 3.402967 2.142773 1.089188 2.176243 3.389798 36 H 3.991772 4.933190 4.949539 3.989344 2.741006 37 H 7.513102 8.792526 9.487188 9.030475 7.814452 38 H 9.228392 10.433204 10.947719 10.342385 9.152034 39 H 11.324566 12.443897 12.804216 12.098474 10.971642 40 H 10.163823 10.995109 10.888131 9.932593 9.025456 41 H 7.732193 8.627592 8.604206 7.673497 6.670787 42 H 4.038912 4.978518 5.062282 4.154887 2.933744 43 H 4.374981 5.592660 6.074890 5.439824 4.164867 21 22 23 24 25 21 C 0.000000 22 C 1.379994 0.000000 23 C 3.794527 2.431353 0.000000 24 C 3.530178 2.225954 1.403193 0.000000 25 C 4.806595 3.603130 2.544171 1.465265 0.000000 26 C 6.021159 4.725793 3.002747 2.501975 1.402802 27 C 7.222781 5.984562 4.386726 3.770831 2.422760 28 C 7.426866 6.336250 5.206979 4.263360 2.798236 29 C 6.485659 5.554536 4.963107 3.754578 2.422822 30 C 5.119501 4.171718 3.792535 2.478305 1.403421 31 C 8.803336 7.745761 6.605605 5.687969 4.222858 32 H 6.533414 7.740298 9.779284 9.931761 11.266451 33 H 4.651627 5.262094 6.572056 7.190102 8.629251 34 H 3.915681 4.709719 6.421470 6.752880 8.134701 35 H 6.147726 7.326421 9.532203 9.297663 10.397885 36 H 1.085004 2.084935 4.462075 3.870440 4.928642 37 H 4.841759 3.495143 1.081606 2.236786 2.928018 38 H 6.194177 4.833177 2.688827 2.736920 2.166089 39 H 8.155441 6.871931 5.038819 4.647131 3.406687 40 H 6.973157 6.200443 5.911607 4.624640 3.407447 41 H 4.495158 3.786714 4.072019 2.670292 2.149363 42 H 2.683579 3.809010 5.953312 5.780094 6.968081 43 H 2.784218 3.413633 5.048494 5.266238 6.579811 26 27 28 29 30 26 C 0.000000 27 C 1.384632 0.000000 28 C 2.411775 1.403421 0.000000 29 C 2.792105 2.430834 1.404109 0.000000 30 C 2.418483 2.791807 2.411533 1.383823 0.000000 31 C 3.713368 2.448858 1.424623 2.450658 3.713824 32 H 12.393971 13.642929 13.874147 12.881998 11.556259 33 H 9.462313 10.814965 11.394147 10.719375 9.354261 34 H 9.148340 10.440535 10.827269 9.991731 8.636143 35 H 11.666811 12.740532 12.683799 11.530652 10.339899 36 H 6.254732 7.331055 7.328875 6.238352 4.937336 37 H 2.860566 4.190932 5.246839 5.290742 4.308430 38 H 1.085032 2.130528 3.388742 3.877061 3.408455 39 H 2.147278 1.084337 2.158921 3.412528 3.876124 40 H 3.876683 3.412338 2.159241 1.084602 2.147403 41 H 3.397297 3.876127 3.398554 2.145819 1.084402 42 H 8.144643 9.298573 9.439141 8.448762 7.165218 43 H 7.552565 8.810479 9.208689 8.434712 7.113694 31 32 33 34 35 31 C 0.000000 32 H 15.227993 0.000000 33 H 12.807289 4.164202 0.000000 34 H 12.216684 4.936043 3.590015 0.000000 35 H 13.920392 5.387276 6.996768 4.274132 0.000000 36 H 8.643723 6.717267 5.447819 4.528317 5.949316 37 H 6.571988 10.621021 7.175602 7.186408 10.484673 38 H 4.577322 12.383130 9.171203 9.049494 11.911834 39 H 2.671323 14.521267 11.520702 11.255549 13.716123 40 H 2.673228 13.234252 11.362683 10.509869 11.667047 41 H 4.593459 10.819986 8.944218 8.074660 9.457130 42 H 10.759086 4.605895 3.834570 4.500010 6.086854 43 H 10.580456 5.162475 2.767842 4.406888 7.144723 36 37 38 39 40 36 H 0.000000 37 H 5.540803 0.000000 38 H 6.600964 2.178559 0.000000 39 H 8.330484 4.630206 2.454449 0.000000 40 H 6.568354 6.318428 4.961607 4.306599 0.000000 41 H 4.132635 4.798769 4.301532 4.960459 2.479939 42 H 2.718022 6.913921 8.292894 10.216111 8.813428 43 H 3.392767 5.856709 7.479120 9.612359 8.996955 41 42 43 41 H 0.000000 42 H 6.461506 0.000000 43 H 6.643059 1.781782 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): 0.3450102 0.0570259 0.0542941 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 2809.4475640466 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-20331.chk" B after Tr= -0.000046 0.000026 -0.000015 Rot= 1.000000 -0.000000 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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1105. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1727 552. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1105. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1100 491. Error on total polarization charges = 0.00977 SCF Done: E(RM06L) = -1754.61756848 A.U. after 6 cycles NFock= 6 Conv=0.21D-08 -V/T= 2.0065 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 -0.000001491 0.000000261 0.000000561 2 9 0.000002138 0.000000034 -0.000000851 3 9 0.000001668 -0.000001286 -0.000000775 4 8 0.000000125 -0.000001061 0.000000362 5 1 -0.000000798 -0.000000030 0.000000161 6 7 0.000000761 -0.000002739 0.000000836 7 7 0.000001544 -0.000001974 0.000000634 8 7 0.000001773 -0.000002393 0.000000321 9 7 -0.000000538 0.000000677 -0.000000520 10 7 -0.000002483 0.000002801 -0.000001241 11 6 0.000002226 -0.000002479 0.000001853 12 6 0.000000606 -0.000001837 0.000001502 13 6 -0.000000075 -0.000001605 0.000001208 14 6 0.000000151 0.000000282 0.000000088 15 6 0.000001713 -0.000000855 0.000000026 16 6 0.000001382 -0.000000065 -0.000000016 17 6 0.000001778 0.000000243 -0.000000465 18 6 0.000003000 -0.000000563 -0.000000842 19 6 0.000002592 -0.000000220 -0.000001007 20 6 0.000002851 -0.000000060 0.000000394 21 6 0.000000526 -0.000000454 -0.000000293 22 6 -0.000000829 0.000000127 0.000000565 23 6 -0.000002074 0.000000608 -0.000000309 24 6 -0.000001432 0.000000967 0.000000535 25 6 -0.000001623 0.000001530 -0.000000605 26 6 -0.000002643 0.000001629 -0.000000154 27 6 -0.000002851 0.000002268 -0.000000409 28 6 -0.000002028 0.000001955 -0.000001072 29 6 -0.000001244 0.000001684 -0.000000572 30 6 -0.000000912 0.000001079 -0.000000700 31 6 -0.000002372 0.000002712 -0.000000371 32 1 0.000002613 -0.000002876 0.000000841 33 1 -0.000000118 -0.000002195 0.000001445 34 1 0.000000521 -0.000000373 -0.000000253 35 1 0.000003364 0.000000227 -0.000001274 36 1 0.000000864 -0.000000010 -0.000000009 37 1 -0.000002742 0.000000607 0.000000570 38 1 -0.000003114 0.000001157 0.000000022 39 1 -0.000003476 0.000002005 -0.000000117 40 1 -0.000000719 0.000002109 -0.000001031 41 1 -0.000000325 0.000001396 -0.000000776 42 1 0.000001319 -0.000001459 0.000000762 43 1 0.000000372 -0.000001822 0.000000976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003476 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000916 RMS 0.000000149 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 19 DE= -2.41D-11 DEPred=-3.03D-11 R= 7.95D-01 Trust test= 7.95D-01 RLast= 1.14D-04 DXMaxT set to 3.83D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00247 0.00562 0.00685 0.00968 0.01138 Eigenvalues --- 0.01241 0.01526 0.01580 0.01647 0.01793 Eigenvalues --- 0.01806 0.01828 0.01986 0.02041 0.02049 Eigenvalues --- 0.02066 0.02120 0.02127 0.02140 0.02170 Eigenvalues --- 0.02172 0.02188 0.02206 0.02211 0.02228 Eigenvalues --- 0.02247 0.02285 0.02320 0.02402 0.02449 Eigenvalues --- 0.02462 0.02490 0.03587 0.04537 0.05224 Eigenvalues --- 0.05513 0.05707 0.06582 0.07036 0.07480 Eigenvalues --- 0.08525 0.08564 0.09319 0.12660 0.13424 Eigenvalues --- 0.15318 0.15725 0.15857 0.15983 0.16001 Eigenvalues --- 0.16005 0.16010 0.16021 0.16035 0.16162 Eigenvalues --- 0.16416 0.17531 0.20371 0.21901 0.22166 Eigenvalues --- 0.22954 0.23227 0.23361 0.23666 0.23942 Eigenvalues --- 0.24039 0.24269 0.24695 0.24965 0.24993 Eigenvalues --- 0.25040 0.25148 0.25711 0.26086 0.26282 Eigenvalues --- 0.26678 0.30662 0.32379 0.34042 0.34241 Eigenvalues --- 0.34346 0.34672 0.34856 0.35033 0.35101 Eigenvalues --- 0.35143 0.35184 0.35279 0.35462 0.35662 Eigenvalues --- 0.35936 0.36261 0.37454 0.37951 0.39680 Eigenvalues --- 0.40644 0.41415 0.41644 0.41871 0.42295 Eigenvalues --- 0.43447 0.43752 0.44709 0.45168 0.45499 Eigenvalues --- 0.45724 0.46445 0.46673 0.46788 0.48663 Eigenvalues --- 0.48899 0.50913 0.51104 0.51830 0.52119 Eigenvalues --- 0.53098 0.54311 0.54734 0.55421 0.56213 Eigenvalues --- 0.59058 0.65834 1.22521 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.69650313D-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= 2.46936011D-03 Quartic linear search produced a step of -0.30448. Iteration 1 RMS(Cart)= 0.00001973 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 3.37592 -0.00000 -0.00000 -0.00000 -0.00000 3.37592 R2 3.19162 -0.00000 0.00000 -0.00000 -0.00000 3.19162 R3 2.55286 0.00000 0.00000 0.00000 0.00000 2.55286 R4 2.59583 -0.00000 -0.00000 -0.00000 -0.00000 2.59582 R5 1.82747 0.00000 0.00000 0.00000 0.00000 1.82747 R6 2.67646 0.00000 0.00000 0.00000 0.00000 2.67647 R7 2.57144 0.00000 -0.00000 0.00000 0.00000 2.57144 R8 2.49920 0.00000 0.00000 0.00000 0.00000 2.49920 R9 2.57350 0.00000 -0.00000 0.00000 0.00000 2.57350 R10 2.50388 -0.00000 0.00000 -0.00000 -0.00000 2.50388 R11 2.55146 -0.00000 -0.00000 -0.00000 -0.00000 2.55146 R12 2.72711 0.00000 0.00000 0.00000 0.00000 2.72711 R13 2.54033 -0.00000 0.00000 -0.00000 -0.00000 2.54033 R14 2.53719 0.00000 -0.00000 0.00000 0.00000 2.53719 R15 2.20885 -0.00000 -0.00000 -0.00000 -0.00000 2.20885 R16 2.04359 0.00000 -0.00000 0.00000 0.00000 2.04359 R17 2.04127 0.00000 -0.00000 0.00000 0.00000 2.04127 R18 2.93083 0.00000 0.00000 -0.00000 -0.00000 2.93083 R19 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R20 2.06502 0.00000 -0.00000 0.00000 0.00000 2.06502 R21 2.94892 -0.00000 -0.00000 -0.00000 -0.00000 2.94892 R22 2.79117 -0.00000 0.00000 -0.00000 -0.00000 2.79117 R23 2.63835 0.00000 0.00000 0.00000 0.00000 2.63835 R24 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R25 2.62337 0.00000 0.00000 0.00000 0.00000 2.62337 R26 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R27 2.63840 -0.00000 -0.00000 -0.00000 -0.00000 2.63840 R28 2.60857 -0.00000 0.00000 -0.00000 0.00000 2.60857 R29 2.05827 0.00000 0.00000 0.00000 0.00000 2.05827 R30 2.58780 0.00000 0.00000 0.00000 0.00000 2.58780 R31 2.60781 0.00000 -0.00000 0.00000 0.00000 2.60781 R32 2.05036 0.00000 -0.00000 0.00000 0.00000 2.05036 R33 2.65165 0.00000 0.00000 0.00000 0.00000 2.65165 R34 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R35 2.76895 -0.00000 0.00000 -0.00000 -0.00000 2.76895 R36 2.65091 -0.00000 0.00000 0.00000 0.00000 2.65091 R37 2.65208 -0.00000 0.00000 -0.00000 -0.00000 2.65208 R38 2.61658 0.00000 -0.00000 0.00000 0.00000 2.61658 R39 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R40 2.65208 -0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R42 2.65338 -0.00000 -0.00000 -0.00000 -0.00000 2.65338 R43 2.69215 0.00000 -0.00000 0.00000 0.00000 2.69215 R44 2.61505 0.00000 -0.00000 0.00000 0.00000 2.61505 R45 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R46 2.04922 0.00000 -0.00000 0.00000 0.00000 2.04922 A1 1.54884 -0.00000 0.00000 -0.00000 0.00000 1.54884 A2 1.89631 -0.00000 0.00000 -0.00000 -0.00000 1.89631 A3 1.78270 -0.00000 -0.00000 -0.00000 -0.00000 1.78270 A4 1.77507 -0.00000 -0.00000 -0.00000 -0.00000 1.77507 A5 1.91581 0.00000 -0.00000 0.00000 0.00000 1.91582 A6 2.10592 -0.00000 0.00000 -0.00000 0.00000 2.10592 A7 2.25373 -0.00000 -0.00000 -0.00000 -0.00000 2.25373 A8 1.95265 -0.00000 -0.00000 -0.00000 -0.00000 1.95265 A9 2.02156 0.00000 0.00000 0.00000 0.00000 2.02156 A10 2.14704 -0.00000 -0.00000 -0.00000 -0.00000 2.14704 A11 2.11454 -0.00000 -0.00000 0.00000 0.00000 2.11454 A12 1.92951 -0.00000 0.00000 -0.00000 0.00000 1.92951 A13 2.21876 0.00000 -0.00000 0.00000 -0.00000 2.21876 A14 2.13492 0.00000 0.00000 0.00000 0.00000 2.13492 A15 1.94361 0.00000 0.00000 0.00000 0.00000 1.94361 A16 1.88175 -0.00000 0.00000 -0.00000 -0.00000 1.88175 A17 1.91140 -0.00000 -0.00000 -0.00000 -0.00000 1.91140 A18 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A19 1.88673 0.00000 -0.00000 0.00000 0.00000 1.88673 A20 1.91213 0.00000 -0.00000 -0.00000 -0.00000 1.91213 A21 1.81919 0.00000 0.00000 0.00000 0.00000 1.81919 A22 1.94315 -0.00000 -0.00000 -0.00000 -0.00000 1.94315 A23 1.95902 0.00000 -0.00000 0.00000 -0.00000 1.95902 A24 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A25 1.93089 -0.00000 -0.00000 -0.00000 -0.00000 1.93089 A26 1.91033 0.00000 -0.00000 0.00000 -0.00000 1.91033 A27 2.08982 0.00000 0.00000 0.00000 0.00000 2.08982 A28 2.12207 -0.00000 -0.00000 -0.00000 -0.00000 2.12207 A29 2.06499 -0.00000 0.00000 -0.00000 0.00000 2.06499 A30 2.07741 0.00000 -0.00000 0.00000 0.00000 2.07741 A31 2.12490 0.00000 0.00000 0.00000 0.00000 2.12491 A32 2.07953 -0.00000 -0.00000 -0.00000 -0.00000 2.07953 A33 2.06653 -0.00000 -0.00000 -0.00000 -0.00000 2.06653 A34 2.08695 0.00000 -0.00000 0.00000 0.00000 2.08695 A35 2.12909 0.00000 0.00000 0.00000 0.00000 2.12909 A36 2.06327 -0.00000 0.00000 -0.00000 0.00000 2.06327 A37 2.06993 0.00000 0.00000 0.00000 0.00000 2.06993 A38 2.14932 -0.00000 -0.00000 -0.00000 -0.00000 2.14932 A39 2.09897 0.00000 -0.00000 0.00000 0.00000 2.09897 A40 2.05433 -0.00000 0.00000 -0.00000 -0.00000 2.05433 A41 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A42 2.13073 -0.00000 -0.00000 -0.00000 -0.00000 2.13073 A43 2.23313 0.00000 0.00000 0.00000 0.00000 2.23313 A44 2.04276 0.00000 -0.00000 0.00000 0.00000 2.04276 A45 2.00704 -0.00000 -0.00000 -0.00000 -0.00000 2.00704 A46 1.96753 0.00000 0.00000 0.00000 0.00000 1.96753 A47 2.18605 -0.00000 0.00000 -0.00000 0.00000 2.18605 A48 2.12814 -0.00000 -0.00000 -0.00000 -0.00000 2.12814 A49 1.95272 -0.00000 -0.00000 0.00000 0.00000 1.95272 A50 2.09823 0.00000 -0.00000 -0.00000 -0.00000 2.09823 A51 2.23219 0.00000 0.00000 0.00000 0.00000 2.23219 A52 2.00284 -0.00000 0.00000 -0.00000 -0.00000 2.00284 A53 2.09918 -0.00000 -0.00000 -0.00000 -0.00000 2.09918 A54 2.18114 0.00000 0.00000 0.00000 0.00000 2.18114 A55 2.11974 -0.00000 0.00000 -0.00000 -0.00000 2.11974 A56 2.08572 0.00000 0.00000 0.00000 0.00000 2.08572 A57 2.07773 0.00000 -0.00000 0.00000 -0.00000 2.07773 A58 2.10703 -0.00000 0.00000 -0.00000 0.00000 2.10703 A59 2.10379 -0.00000 -0.00000 -0.00000 -0.00000 2.10379 A60 2.07235 0.00000 -0.00000 0.00000 0.00000 2.07235 A61 2.09043 0.00000 -0.00000 0.00000 0.00000 2.09043 A62 2.10071 -0.00000 -0.00000 -0.00000 -0.00000 2.10071 A63 2.09204 0.00000 0.00000 0.00000 0.00000 2.09204 A64 2.09360 -0.00000 -0.00000 0.00000 -0.00000 2.09360 A65 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A66 2.09564 -0.00000 -0.00000 -0.00000 -0.00000 2.09564 A67 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A68 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A69 2.10176 0.00000 -0.00000 0.00000 -0.00000 2.10176 A70 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A71 2.07642 0.00000 -0.00000 0.00000 0.00000 2.07642 A72 2.09941 -0.00000 -0.00000 -0.00000 -0.00000 2.09941 A73 3.14164 0.00000 0.00000 0.00000 0.00000 3.14165 A74 3.14177 -0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 -0.01464 0.00000 0.00000 0.00000 0.00000 -0.01464 D2 3.06950 -0.00000 0.00000 -0.00000 0.00000 3.06950 D3 0.00538 -0.00000 -0.00000 -0.00000 -0.00000 0.00537 D4 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D5 -2.98237 -0.00000 0.00000 -0.00000 0.00000 -2.98237 D6 -0.93793 0.00000 0.00001 -0.00000 0.00001 -0.93793 D7 1.21048 0.00000 0.00001 -0.00000 0.00000 1.21049 D8 0.00318 -0.00000 -0.00000 0.00000 -0.00000 0.00318 D9 3.13434 -0.00000 -0.00000 0.00000 -0.00000 3.13434 D10 -0.01168 0.00000 0.00000 -0.00000 0.00000 -0.01168 D11 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D12 -0.01325 -0.00000 0.00000 -0.00000 -0.00000 -0.01326 D13 -3.03337 -0.00000 0.00000 0.00000 0.00000 -3.03337 D14 0.00624 0.00000 0.00000 0.00000 0.00000 0.00624 D15 -3.12513 0.00000 -0.00000 0.00000 0.00000 -3.12512 D16 0.01658 -0.00000 -0.00000 0.00000 0.00000 0.01659 D17 -3.12867 0.00000 -0.00000 0.00000 0.00000 -3.12867 D18 3.02339 -0.00000 -0.00000 -0.00000 -0.00001 3.02339 D19 -0.12186 -0.00000 -0.00000 -0.00000 -0.00001 -0.12186 D20 1.72679 -0.00000 -0.00000 -0.00000 -0.00001 1.72678 D21 -0.39118 -0.00000 -0.00001 -0.00001 -0.00001 -0.39119 D22 -2.47055 0.00000 -0.00000 -0.00000 -0.00001 -2.47056 D23 -1.26726 -0.00000 -0.00000 0.00000 -0.00000 -1.26726 D24 2.89796 -0.00000 -0.00000 0.00000 -0.00000 2.89795 D25 0.81858 0.00000 -0.00000 0.00000 -0.00000 0.81858 D26 0.02003 -0.00000 -0.00000 -0.00000 -0.00000 0.02003 D27 -3.06628 0.00000 0.00000 -0.00000 -0.00000 -3.06628 D28 -0.01622 -0.00000 -0.00000 0.00000 0.00000 -0.01622 D29 3.13136 0.00000 -0.00000 0.00000 0.00000 3.13136 D30 1.18759 -0.00000 0.00000 0.00000 0.00000 1.18760 D31 -0.88714 -0.00000 0.00000 0.00000 0.00000 -0.88714 D32 -2.98636 -0.00000 0.00000 0.00000 0.00000 -2.98636 D33 -3.00494 0.00000 0.00000 0.00000 0.00000 -3.00493 D34 1.20351 0.00000 0.00000 0.00000 0.00000 1.20351 D35 -0.89571 0.00000 0.00000 0.00000 0.00000 -0.89570 D36 -0.91284 0.00000 0.00000 0.00000 0.00000 -0.91284 D37 -2.98758 0.00000 0.00000 0.00000 0.00000 -2.98758 D38 1.19639 0.00000 0.00000 0.00000 0.00000 1.19639 D39 -0.08376 -0.00000 0.00000 0.00000 0.00000 -0.08376 D40 -3.10290 -0.00000 -0.00000 -0.00000 -0.00000 -3.10290 D41 1.91150 0.00000 0.00000 0.00000 0.00000 1.91151 D42 -1.10764 0.00000 0.00000 -0.00000 -0.00000 -1.10764 D43 -2.25980 -0.00000 0.00000 0.00000 0.00000 -2.25979 D44 1.00425 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-3.12310 0.00000 0.00000 -0.00000 -0.00000 -3.12310 D63 -3.12001 0.00000 -0.00000 0.00000 0.00000 -3.12001 D64 0.05941 0.00000 0.00000 0.00000 0.00000 0.05941 D65 0.05997 -0.00000 0.00000 -0.00000 -0.00000 0.05997 D66 -3.04379 -0.00000 0.00000 -0.00000 0.00000 -3.04379 D67 -0.02936 0.00000 0.00000 0.00000 0.00000 -0.02935 D68 3.07257 0.00000 0.00000 0.00000 0.00000 3.07257 D69 3.05396 0.00000 -0.00000 -0.00000 -0.00000 3.05396 D70 -0.02431 -0.00000 -0.00000 -0.00000 -0.00000 -0.02431 D71 0.03398 0.00000 0.00000 0.00000 0.00000 0.03399 D72 3.11313 -0.00000 0.00000 -0.00000 0.00000 3.11313 D73 -3.08246 0.00000 0.00000 0.00000 0.00000 -3.08245 D74 -0.00331 -0.00000 0.00000 -0.00000 0.00000 -0.00331 D75 0.00484 0.00000 0.00000 -0.00000 0.00000 0.00484 D76 3.14012 0.00000 0.00000 -0.00000 0.00000 3.14013 D77 -3.12646 -0.00000 -0.00000 -0.00000 -0.00000 -3.12646 D78 0.00882 -0.00000 -0.00000 -0.00000 -0.00000 0.00882 D79 -3.08495 -0.00000 -0.00001 -0.00001 -0.00003 -3.08498 D80 0.05365 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-0.00000 0.00000 0.00000 -0.00094 D99 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D100 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D101 3.14038 -0.00000 0.00000 -0.00000 0.00000 3.14038 D102 -0.00121 -0.00000 0.00000 0.00000 0.00000 -0.00121 D103 0.00083 -0.00000 -0.00000 -0.00000 -0.00000 0.00083 D104 -3.14115 0.00000 -0.00000 0.00000 -0.00000 -3.14115 D105 -3.14077 -0.00000 -0.00000 -0.00000 -0.00000 -3.14077 D106 0.00044 0.00000 -0.00000 0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.853405D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175386 5.357456 7.775086 2 9 0 0.039497 7.367944 1.070108 3 9 0 2.828787 10.167546 4.825060 4 8 0 2.568973 5.935575 5.052154 5 1 0 1.619457 5.752292 5.047707 6 7 0 4.946520 6.168227 1.652417 7 7 0 4.799201 8.214826 2.636256 8 7 0 4.641300 7.222420 3.555388 9 7 0 1.772770 7.738474 8.786587 10 7 0 0.083643 9.096943 16.079890 11 6 0 4.982184 7.522206 1.521619 12 6 0 4.720406 6.019698 2.946972 13 6 0 4.279307 7.531844 4.917677 14 6 0 2.759637 7.335086 5.156988 15 6 0 1.972477 8.099969 4.047712 16 6 0 1.290977 7.382823 3.062568 17 6 0 0.697454 8.074203 2.015235 18 6 0 0.724908 9.468058 1.939462 19 6 0 1.427108 10.160489 2.905354 20 6 0 2.045898 9.487016 3.924571 21 6 0 2.370133 7.854616 6.483628 22 6 0 2.086179 7.135508 7.626712 23 6 0 1.806093 5.513090 9.415786 24 6 0 1.626137 6.854439 9.786395 25 6 0 1.295639 7.315350 11.137444 26 6 0 1.202729 6.420557 12.213812 27 6 0 0.890931 6.872820 13.484813 28 6 0 0.665581 8.240912 13.701910 29 6 0 0.757214 9.145049 12.631555 30 6 0 1.069622 8.681523 11.365652 31 6 0 0.345834 8.711092 15.008144 32 1 0 5.157573 8.018515 0.576956 33 1 0 4.610913 5.090796 3.487318 34 1 0 1.257020 6.300160 3.066434 35 1 0 0.163775 9.958145 1.144934 36 1 0 2.317277 8.932576 6.595164 37 1 0 1.725592 4.634464 10.041411 38 1 0 1.379405 5.360240 12.066137 39 1 0 0.821941 6.176157 14.312876 40 1 0 0.582805 10.201895 12.801904 41 1 0 1.143011 9.372310 10.532972 42 1 0 4.564844 8.563923 5.111876 43 1 0 4.818862 6.868766 5.598360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318525 0.000000 3 F 5.680365 5.451382 0.000000 4 O 2.811315 4.930174 4.246016 0.000000 5 H 2.811325 4.574702 4.583286 0.967053 0.000000 6 N 6.769314 5.085005 5.526754 4.155126 4.771828 7 N 6.438675 5.081812 3.533625 4.000683 4.689343 8 N 5.231125 5.232054 3.683888 2.861960 3.676931 9 N 2.618106 7.917422 4.765423 4.222603 4.236466 10 N 9.344994 15.109101 11.634139 11.738061 11.629896 11 C 7.188192 4.965664 4.748438 4.561322 5.183997 12 C 5.497852 5.220277 4.930525 3.011234 3.755060 13 C 4.161638 5.727708 3.009902 2.343374 3.202891 14 C 3.332687 4.909464 2.852680 1.416324 1.953763 15 C 4.632048 3.624693 2.369052 2.459535 2.576082 16 C 5.205009 2.352939 3.636745 2.772409 2.589847 17 C 6.537651 1.350916 4.101193 4.159229 3.929026 18 C 7.283917 2.374035 3.638992 5.056467 4.926289 19 C 6.880649 3.618273 2.376978 4.874680 4.904985 20 C 5.647698 4.082165 1.373651 3.762683 3.923194 21 C 2.818083 5.913960 2.882856 2.402369 2.654270 22 C 1.786461 6.872553 4.194517 2.881194 2.963509 23 C 1.688933 8.729930 6.616995 4.449918 4.378603 24 C 2.566710 8.874389 6.085876 4.913888 4.865177 25 C 3.989080 10.145537 7.094488 6.368353 6.295468 26 C 4.666747 11.244233 8.442608 7.306926 7.209251 27 C 6.045423 12.453714 9.465825 8.648931 8.542313 28 C 6.761736 12.677401 9.337551 9.151818 9.055294 29 C 6.319997 11.719227 8.141148 8.427961 8.352785 30 C 5.016403 10.429998 6.934138 7.046172 6.985638 31 C 8.179930 14.005953 10.582131 10.572019 10.468377 32 H 8.233331 5.182774 5.299808 5.573767 6.135278 33 H 4.938406 5.650323 5.544269 2.707745 3.438197 34 H 4.889119 2.570572 4.529888 2.407743 2.087334 35 H 8.316961 2.594260 4.548567 6.101837 5.919447 36 H 3.767470 6.177589 2.218121 3.380274 3.604967 37 H 2.421005 9.528857 7.683902 5.224641 5.118387 38 H 4.364254 11.257836 8.811588 7.137369 7.033469 39 H 6.726424 13.319289 10.487004 9.427140 9.309084 40 H 7.160573 12.081452 8.287077 9.066696 9.000066 41 H 4.979034 9.735555 6.004540 6.624491 6.589360 42 H 4.804542 6.184256 2.380707 3.300800 4.072430 43 H 3.743015 6.602771 3.929420 2.496235 3.433064 6 7 8 9 10 6 N 0.000000 7 N 2.275568 0.000000 8 N 2.196767 1.361839 0.000000 9 N 7.964593 6.871154 5.988340 0.000000 10 N 15.504094 14.273958 13.459168 7.608604 0.000000 11 C 1.360749 1.324998 2.083816 7.945242 15.440814 12 C 1.322521 2.218409 1.350174 6.763420 14.263329 13 C 3.600910 2.437546 1.443126 4.614530 12.026975 14 C 4.292556 3.359740 2.473555 3.782937 11.383095 15 C 4.279485 3.161608 2.852208 4.756837 12.220268 16 C 4.102044 3.630647 3.390172 5.755259 13.185087 17 C 4.671075 4.150876 4.318742 6.864417 14.115143 18 C 5.365937 4.319256 4.795022 7.139510 14.159825 19 C 5.467565 3.902439 4.402934 6.369814 13.285497 20 C 4.958896 3.295284 3.464217 5.174089 12.318863 21 C 5.729073 4.564252 3.759316 2.382005 9.942819 22 C 6.693981 5.781873 4.807481 1.344285 8.905818 23 C 8.400083 7.887971 6.730859 2.312863 7.760226 24 C 8.812346 7.939992 6.931960 1.342623 6.856835 25 C 10.227931 9.238733 8.287922 2.435820 5.391732 26 C 11.208153 10.386701 9.350671 3.715874 4.833420 27 C 12.527964 11.608908 10.619839 4.858017 3.511817 28 C 12.954256 11.812544 10.945117 5.063469 2.593497 29 C 12.122427 10.821690 10.057804 4.218245 3.513833 30 C 10.756111 9.504205 8.711261 2.834666 4.834125 31 C 14.352976 13.158357 12.322044 6.456772 1.168873 32 H 2.150517 2.099449 3.125918 8.884444 16.347744 33 H 2.154147 3.243350 2.132927 6.568676 13.968474 34 H 3.953386 4.049450 3.541609 5.920717 13.362217 35 H 6.123371 5.172077 5.774315 8.118538 14.959980 36 H 6.243821 4.727374 4.191176 2.554349 9.745571 37 H 9.116032 8.780796 7.567520 3.348386 7.685892 38 H 11.037333 10.429109 9.302715 4.070157 5.634906 39 H 13.315383 12.502728 11.463233 5.821063 3.492623 40 H 12.634221 11.183328 10.528376 4.858727 3.495036 41 H 10.178265 8.778702 8.096093 2.473030 5.653882 42 H 4.225268 2.511072 2.056241 4.688342 11.860127 43 H 4.009678 3.253663 2.080945 4.494426 11.715355 11 12 13 14 15 11 C 0.000000 12 C 2.087508 0.000000 13 C 3.468045 2.522862 0.000000 14 C 4.265049 3.234043 1.550929 0.000000 15 C 3.971560 3.618048 2.530033 1.560500 0.000000 16 C 4.002369 3.692215 3.520476 2.558483 1.396155 17 C 4.348249 4.612295 4.641982 3.830079 2.399440 18 C 4.699503 5.373106 5.025181 4.363733 2.805854 19 C 4.638300 5.290907 4.369697 3.850765 2.418295 20 C 4.272754 4.486757 3.130027 2.580519 1.394437 21 C 5.617370 4.625867 2.490247 1.477023 2.480326 22 C 6.768200 5.484902 3.507957 2.567666 3.708416 23 C 8.743110 7.113046 5.515899 4.729299 5.961195 24 C 8.945138 7.553080 5.585929 4.790329 5.882498 25 C 10.300364 8.971710 6.901786 6.157072 7.165057 26 C 11.393897 9.920134 7.995866 7.284166 8.372462 27 C 12.660098 11.244501 9.236408 8.547422 9.577814 28 C 12.942530 11.706584 9.524943 8.844280 9.743274 29 C 11.996444 10.920891 8.632004 7.947000 8.732206 30 C 10.656319 9.554460 7.293848 6.573929 7.396323 31 C 14.310679 13.109247 10.894051 10.235482 11.097320 32 H 1.081421 3.131031 4.455340 5.214774 4.711434 33 H 3.148582 1.080195 2.848615 3.354379 4.041102 34 H 4.213870 3.476776 3.752115 2.774770 2.171197 35 H 5.412278 6.286620 6.087539 5.451194 3.892344 36 H 5.901841 5.250638 2.936933 2.194540 2.702154 37 H 9.567199 7.824248 6.416302 5.676284 6.927850 38 H 11.350813 9.734287 8.014098 7.317198 8.494291 39 H 13.517977 12.016917 10.102526 9.430167 10.507063 40 H 12.400810 11.477378 9.107927 8.449966 9.109619 41 H 9.968280 9.032450 6.689933 5.972015 6.660740 42 H 3.761554 3.344262 1.088315 2.184227 2.840434 43 H 4.132006 2.785762 1.092759 2.157006 3.467316 16 17 18 19 20 16 C 0.000000 17 C 1.388230 0.000000 18 C 2.435160 1.396183 0.000000 19 C 2.785439 2.382708 1.380396 0.000000 20 C 2.395951 2.731283 2.384540 1.369405 0.000000 21 C 3.618124 4.776255 5.095038 4.360091 3.052644 22 C 4.639496 5.856482 6.295924 5.645892 4.386007 23 C 6.642637 7.909269 8.526790 8.007975 6.782554 24 C 6.752879 7.920935 8.319711 7.636643 6.439538 25 C 8.075160 9.173243 9.463761 8.710879 7.569978 26 C 9.202120 10.344120 10.727434 10.034182 8.878379 27 C 10.442382 11.533949 11.834609 11.091493 9.978287 28 C 10.692196 11.687908 11.826437 10.992285 9.952609 29 C 9.744530 10.670358 10.697020 9.801983 8.808475 30 C 8.406951 9.377507 9.465227 8.596032 7.547955 31 C 12.056300 13.013260 13.096074 12.237133 11.240012 32 H 4.640359 4.686620 4.858612 4.891407 4.800577 33 H 4.056572 5.136429 6.054528 6.014739 5.108546 34 H 1.083202 2.136670 3.404230 3.867430 3.393343 35 H 3.402968 2.142773 1.089188 2.176243 3.389798 36 H 3.991774 4.933192 4.949540 3.989345 2.741007 37 H 7.513097 8.792518 9.487180 9.030468 7.814448 38 H 9.228375 10.433182 10.947698 10.342369 9.152026 39 H 11.324551 12.443876 12.804195 12.098458 10.971633 40 H 10.163825 10.995110 10.888129 9.932586 9.025449 41 H 7.732198 8.627598 8.604208 7.673493 6.670782 42 H 4.038919 4.978526 5.062290 4.154895 2.933749 43 H 4.374982 5.592662 6.074892 5.439827 4.164869 21 22 23 24 25 21 C 0.000000 22 C 1.379995 0.000000 23 C 3.794526 2.431352 0.000000 24 C 3.530178 2.225954 1.403193 0.000000 25 C 4.806594 3.603129 2.544172 1.465265 0.000000 26 C 6.021159 4.725793 3.002747 2.501974 1.402802 27 C 7.222780 5.984562 4.386727 3.770830 2.422760 28 C 7.426865 6.336249 5.206980 4.263359 2.798236 29 C 6.485656 5.554535 4.963108 3.754578 2.422822 30 C 5.119498 4.171717 3.792536 2.478305 1.403421 31 C 8.803335 7.745760 6.605606 5.687969 4.222859 32 H 6.533411 7.740298 9.779288 9.931761 11.266449 33 H 4.651631 5.262102 6.572068 7.190112 8.629260 34 H 3.915682 4.709718 6.421466 6.752877 8.134698 35 H 6.147724 7.326415 9.532194 9.297653 10.397872 36 H 1.085004 2.084934 4.462073 3.870437 4.928638 37 H 4.841759 3.495142 1.081606 2.236787 2.928020 38 H 6.194179 4.833177 2.688826 2.736919 2.166089 39 H 8.155442 6.871931 5.038819 4.647130 3.406687 40 H 6.973153 6.200441 5.911609 4.624640 3.407447 41 H 4.495154 3.786713 4.072021 2.670292 2.149364 42 H 2.683576 3.809009 5.953313 5.780093 6.968078 43 H 2.784219 3.413638 5.048502 5.266245 6.579817 26 27 28 29 30 26 C 0.000000 27 C 1.384632 0.000000 28 C 2.411775 1.403420 0.000000 29 C 2.792104 2.430834 1.404108 0.000000 30 C 2.418482 2.791806 2.411533 1.383823 0.000000 31 C 3.713369 2.448858 1.424624 2.450658 3.713824 32 H 12.393977 13.642933 13.874144 12.881987 11.556248 33 H 9.462329 10.814980 11.394156 10.719377 9.354261 34 H 9.148331 10.440526 10.827265 9.991733 8.636146 35 H 11.666791 12.740511 12.683783 11.530645 10.339893 36 H 6.254730 7.331052 7.328870 6.238346 4.937329 37 H 2.860566 4.190933 5.246841 5.290745 4.308433 38 H 1.085033 2.130528 3.388742 3.877061 3.408455 39 H 2.147278 1.084337 2.158921 3.412528 3.876124 40 H 3.876683 3.412338 2.159240 1.084602 2.147404 41 H 3.397297 3.876127 3.398554 2.145819 1.084402 42 H 8.144650 9.298578 9.439136 8.448748 7.165202 43 H 7.552583 8.810494 9.208695 8.434707 7.113687 31 32 33 34 35 31 C 0.000000 32 H 15.227990 0.000000 33 H 12.807297 4.164202 0.000000 34 H 12.216680 4.936047 3.590029 0.000000 35 H 13.920376 5.387280 6.996777 4.274132 0.000000 36 H 8.643718 6.717263 5.447821 4.528321 5.949317 37 H 6.571990 10.621027 7.175616 7.186405 10.484663 38 H 4.577323 12.383144 9.171226 9.049479 11.911808 39 H 2.671324 14.521276 11.520721 11.255537 13.716097 40 H 2.673227 13.234236 11.362680 10.509875 11.667045 41 H 4.593459 10.819968 8.944213 8.074669 9.457133 42 H 10.759081 4.605898 3.834569 4.500017 6.086863 43 H 10.580462 5.162475 2.767837 4.406891 7.144726 36 37 38 39 40 36 H 0.000000 37 H 5.540801 0.000000 38 H 6.600964 2.178557 0.000000 39 H 8.330483 4.630206 2.454449 0.000000 40 H 6.568347 6.318431 4.961608 4.306599 0.000000 41 H 4.132626 4.798772 4.301532 4.960459 2.479938 42 H 2.718016 6.913922 8.292910 10.216122 8.813406 43 H 3.392766 5.856717 7.479148 9.612381 8.996942 41 42 43 41 H 0.000000 42 H 6.461479 0.000000 43 H 6.643042 1.781782 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): 0.3450097 0.0570259 0.0542941 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 2809.4475721772 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-20331.chk" B after Tr= 0.000028 -0.000016 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 469. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2786 1266. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1104. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1100 491. Error on total polarization charges = 0.00977 SCF Done: E(RM06L) = -1754.61756848 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0065 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 -0.000001587 0.000000122 0.000000376 2 9 0.000002028 0.000000107 -0.000000702 3 9 0.000002130 -0.000000825 -0.000000329 4 8 -0.000000137 -0.000000750 0.000000413 5 1 -0.000000466 -0.000000031 0.000000201 6 7 0.000001196 -0.000002592 0.000001199 7 7 0.000002082 -0.000002194 0.000000845 8 7 0.000001033 -0.000002157 0.000000815 9 7 -0.000000583 0.000000506 -0.000000365 10 7 -0.000002487 0.000002838 -0.000001122 11 6 0.000001735 -0.000002534 0.000001197 12 6 0.000000567 -0.000002048 0.000001260 13 6 0.000000527 -0.000001598 0.000000934 14 6 0.000000356 -0.000000322 0.000000235 15 6 0.000001441 -0.000000622 -0.000000076 16 6 0.000001325 -0.000000169 -0.000000260 17 6 0.000002041 -0.000000036 -0.000000634 18 6 0.000002865 -0.000000248 -0.000000846 19 6 0.000002850 -0.000000296 -0.000000785 20 6 0.000002210 -0.000000382 -0.000000331 21 6 0.000000370 -0.000000312 -0.000000029 22 6 -0.000000511 0.000000341 0.000000273 23 6 -0.000002022 0.000000619 0.000000095 24 6 -0.000001491 0.000000923 0.000000081 25 6 -0.000001676 0.000001341 -0.000000360 26 6 -0.000002597 0.000001530 -0.000000069 27 6 -0.000002802 0.000002022 -0.000000360 28 6 -0.000002087 0.000002059 -0.000000803 29 6 -0.000001219 0.000001791 -0.000000751 30 6 -0.000000995 0.000001399 -0.000000605 31 6 -0.000002340 0.000002585 -0.000000694 32 1 0.000002556 -0.000002865 0.000000961 33 1 -0.000000160 -0.000002046 0.000001381 34 1 0.000000645 -0.000000243 -0.000000131 35 1 0.000003413 0.000000100 -0.000001199 36 1 0.000000824 -0.000000148 -0.000000153 37 1 -0.000002778 0.000000763 0.000000453 38 1 -0.000003115 0.000001341 0.000000101 39 1 -0.000003481 0.000002092 -0.000000198 40 1 -0.000000698 0.000002011 -0.000001054 41 1 -0.000000325 0.000001275 -0.000000719 42 1 0.000001192 -0.000001622 0.000000698 43 1 0.000000170 -0.000001723 0.000001060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003481 RMS 0.000001426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000041 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 20 DE= -1.23D-11 DEPred=-1.85D-11 R= 6.62D-01 Trust test= 6.62D-01 RLast= 6.30D-05 DXMaxT set to 3.83D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00246 0.00579 0.00716 0.00964 0.01145 Eigenvalues --- 0.01244 0.01522 0.01583 0.01642 0.01791 Eigenvalues --- 0.01805 0.01828 0.01984 0.02041 0.02048 Eigenvalues --- 0.02065 0.02120 0.02127 0.02137 0.02170 Eigenvalues --- 0.02172 0.02191 0.02206 0.02212 0.02227 Eigenvalues --- 0.02249 0.02277 0.02337 0.02401 0.02443 Eigenvalues --- 0.02460 0.02478 0.03576 0.04536 0.05233 Eigenvalues --- 0.05460 0.05615 0.06597 0.07040 0.07484 Eigenvalues --- 0.08525 0.08567 0.09242 0.12646 0.13433 Eigenvalues --- 0.15249 0.15528 0.15854 0.15983 0.16001 Eigenvalues --- 0.16005 0.16005 0.16021 0.16035 0.16153 Eigenvalues --- 0.16372 0.17493 0.20354 0.21821 0.22135 Eigenvalues --- 0.22932 0.23147 0.23401 0.23651 0.23938 Eigenvalues --- 0.24040 0.24191 0.24701 0.24974 0.24977 Eigenvalues --- 0.25017 0.25132 0.25719 0.26078 0.26163 Eigenvalues --- 0.26731 0.30878 0.32254 0.34063 0.34231 Eigenvalues --- 0.34275 0.34643 0.34856 0.35031 0.35100 Eigenvalues --- 0.35143 0.35185 0.35278 0.35465 0.35657 Eigenvalues --- 0.35916 0.36300 0.37025 0.37761 0.39735 Eigenvalues --- 0.40389 0.41417 0.41613 0.41785 0.42300 Eigenvalues --- 0.43381 0.43697 0.44613 0.45058 0.45360 Eigenvalues --- 0.45685 0.46441 0.46673 0.46755 0.48719 Eigenvalues --- 0.48852 0.50909 0.51110 0.51519 0.52143 Eigenvalues --- 0.53097 0.54270 0.54688 0.55329 0.56153 Eigenvalues --- 0.59009 0.65933 1.22488 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.36093009D-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= 2.45703042D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000285 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 3.37592 0.00000 0.00000 0.00000 0.00000 3.37592 R2 3.19162 -0.00000 0.00000 -0.00000 -0.00000 3.19162 R3 2.55286 -0.00000 0.00000 -0.00000 -0.00000 2.55286 R4 2.59582 -0.00000 0.00000 -0.00000 -0.00000 2.59582 R5 1.82747 0.00000 0.00000 0.00000 0.00000 1.82747 R6 2.67647 0.00000 0.00000 0.00000 0.00000 2.67647 R7 2.57144 0.00000 0.00000 0.00000 0.00000 2.57144 R8 2.49920 0.00000 0.00000 0.00000 0.00000 2.49920 R9 2.57350 0.00000 0.00000 0.00000 0.00000 2.57350 R10 2.50388 -0.00000 0.00000 -0.00000 -0.00000 2.50388 R11 2.55146 -0.00000 0.00000 -0.00000 -0.00000 2.55146 R12 2.72711 0.00000 0.00000 0.00000 0.00000 2.72711 R13 2.54033 -0.00000 0.00000 -0.00000 -0.00000 2.54033 R14 2.53719 0.00000 0.00000 0.00000 0.00000 2.53719 R15 2.20885 -0.00000 0.00000 -0.00000 -0.00000 2.20885 R16 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R17 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R18 2.93083 -0.00000 0.00000 0.00000 0.00000 2.93083 R19 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R20 2.06502 0.00000 0.00000 0.00000 0.00000 2.06502 R21 2.94892 -0.00000 0.00000 -0.00000 -0.00000 2.94892 R22 2.79117 -0.00000 0.00000 -0.00000 -0.00000 2.79117 R23 2.63835 0.00000 0.00000 -0.00000 -0.00000 2.63835 R24 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R25 2.62337 0.00000 0.00000 -0.00000 -0.00000 2.62337 R26 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R27 2.63840 -0.00000 0.00000 -0.00000 -0.00000 2.63840 R28 2.60857 -0.00000 0.00000 -0.00000 -0.00000 2.60857 R29 2.05827 0.00000 0.00000 0.00000 0.00000 2.05827 R30 2.58780 0.00000 0.00000 0.00000 0.00000 2.58780 R31 2.60781 -0.00000 0.00000 -0.00000 -0.00000 2.60781 R32 2.05036 0.00000 0.00000 -0.00000 -0.00000 2.05036 R33 2.65165 0.00000 0.00000 0.00000 0.00000 2.65165 R34 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R35 2.76895 -0.00000 0.00000 -0.00000 -0.00000 2.76895 R36 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R37 2.65208 -0.00000 0.00000 -0.00000 -0.00000 2.65208 R38 2.61658 -0.00000 0.00000 0.00000 0.00000 2.61658 R39 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R40 2.65208 -0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R42 2.65338 -0.00000 0.00000 -0.00000 -0.00000 2.65338 R43 2.69215 0.00000 0.00000 0.00000 0.00000 2.69215 R44 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R45 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R46 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 A1 1.54884 -0.00000 0.00000 -0.00000 -0.00000 1.54884 A2 1.89631 -0.00000 0.00000 -0.00000 -0.00000 1.89631 A3 1.78270 -0.00000 0.00000 -0.00000 -0.00000 1.78270 A4 1.77507 -0.00000 0.00000 -0.00000 -0.00000 1.77507 A5 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A6 2.10592 -0.00000 0.00000 -0.00000 -0.00000 2.10592 A7 2.25373 -0.00000 0.00000 0.00000 0.00000 2.25373 A8 1.95265 -0.00000 0.00000 -0.00000 -0.00000 1.95265 A9 2.02156 0.00000 0.00000 0.00000 0.00000 2.02156 A10 2.14704 -0.00000 0.00000 -0.00000 -0.00000 2.14704 A11 2.11454 0.00000 0.00000 0.00000 0.00000 2.11454 A12 1.92951 0.00000 0.00000 0.00000 0.00000 1.92951 A13 2.21876 -0.00000 0.00000 0.00000 0.00000 2.21876 A14 2.13492 -0.00000 0.00000 -0.00000 -0.00000 2.13492 A15 1.94361 0.00000 0.00000 0.00000 0.00000 1.94361 A16 1.88175 0.00000 0.00000 -0.00000 -0.00000 1.88175 A17 1.91140 -0.00000 0.00000 -0.00000 -0.00000 1.91140 A18 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A19 1.88673 0.00000 0.00000 0.00000 0.00000 1.88673 A20 1.91213 -0.00000 0.00000 -0.00000 -0.00000 1.91213 A21 1.81919 0.00000 0.00000 -0.00000 -0.00000 1.81919 A22 1.94315 -0.00000 0.00000 -0.00000 -0.00000 1.94315 A23 1.95902 -0.00000 0.00000 -0.00000 -0.00000 1.95902 A24 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89905 A25 1.93089 -0.00000 0.00000 -0.00000 -0.00000 1.93089 A26 1.91033 0.00000 0.00000 0.00000 0.00000 1.91033 A27 2.08982 0.00000 0.00000 0.00000 0.00000 2.08982 A28 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A29 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 A30 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A31 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A32 2.07953 -0.00000 0.00000 -0.00000 -0.00000 2.07953 A33 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 A34 2.08695 -0.00000 0.00000 0.00000 0.00000 2.08695 A35 2.12909 0.00000 0.00000 0.00000 0.00000 2.12909 A36 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 A37 2.06993 0.00000 0.00000 0.00000 0.00000 2.06993 A38 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A39 2.09897 -0.00000 0.00000 0.00000 0.00000 2.09897 A40 2.05433 -0.00000 0.00000 -0.00000 -0.00000 2.05433 A41 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A42 2.13073 0.00000 0.00000 0.00000 0.00000 2.13073 A43 2.23313 -0.00000 0.00000 -0.00000 -0.00000 2.23313 A44 2.04276 0.00000 0.00000 0.00000 0.00000 2.04276 A45 2.00704 -0.00000 0.00000 -0.00000 -0.00000 2.00704 A46 1.96753 0.00000 0.00000 0.00000 0.00000 1.96753 A47 2.18605 -0.00000 0.00000 -0.00000 -0.00000 2.18605 A48 2.12814 0.00000 0.00000 0.00000 0.00000 2.12814 A49 1.95272 -0.00000 0.00000 0.00000 0.00000 1.95272 A50 2.09823 0.00000 0.00000 -0.00000 -0.00000 2.09823 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23219 A52 2.00284 -0.00000 0.00000 -0.00000 -0.00000 2.00284 A53 2.09918 -0.00000 0.00000 -0.00000 -0.00000 2.09918 A54 2.18114 0.00000 0.00000 0.00000 0.00000 2.18114 A55 2.11974 -0.00000 0.00000 -0.00000 -0.00000 2.11974 A56 2.08572 0.00000 0.00000 0.00000 0.00000 2.08572 A57 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A58 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A59 2.10379 -0.00000 0.00000 -0.00000 -0.00000 2.10379 A60 2.07235 0.00000 0.00000 0.00000 0.00000 2.07235 A61 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A62 2.10071 -0.00000 0.00000 -0.00000 -0.00000 2.10071 A63 2.09204 0.00000 0.00000 0.00000 0.00000 2.09204 A64 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A65 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A66 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A67 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A68 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A69 2.10176 -0.00000 0.00000 0.00000 0.00000 2.10176 A70 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A71 2.07642 0.00000 0.00000 0.00000 0.00000 2.07642 A72 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A73 3.14165 0.00000 0.00000 0.00000 0.00000 3.14165 A74 3.14176 -0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 -0.01464 -0.00000 0.00000 -0.00000 -0.00000 -0.01464 D2 3.06950 -0.00000 0.00000 -0.00000 -0.00000 3.06950 D3 0.00537 0.00000 0.00000 0.00000 0.00000 0.00538 D4 3.13757 0.00000 0.00000 0.00000 0.00000 3.13758 D5 -2.98237 -0.00000 0.00000 -0.00000 -0.00000 -2.98237 D6 -0.93793 -0.00000 0.00000 -0.00000 -0.00000 -0.93793 D7 1.21049 0.00000 0.00000 -0.00000 -0.00000 1.21049 D8 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13434 -0.00000 0.00000 -0.00000 -0.00000 3.13434 D10 -0.01168 -0.00000 0.00000 -0.00000 -0.00000 -0.01168 D11 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D12 -0.01326 0.00000 0.00000 0.00000 0.00000 -0.01325 D13 -3.03337 0.00000 0.00000 0.00000 0.00000 -3.03336 D14 0.00624 -0.00000 0.00000 -0.00000 -0.00000 0.00624 D15 -3.12512 -0.00000 0.00000 -0.00000 -0.00000 -3.12513 D16 0.01659 -0.00000 0.00000 -0.00000 -0.00000 0.01658 D17 -3.12867 -0.00000 0.00000 -0.00000 -0.00000 -3.12867 D18 3.02339 -0.00000 0.00000 -0.00000 -0.00000 3.02339 D19 -0.12186 -0.00000 0.00000 -0.00000 -0.00000 -0.12186 D20 1.72678 0.00000 0.00000 0.00000 0.00000 1.72678 D21 -0.39119 0.00000 0.00000 0.00000 0.00000 -0.39119 D22 -2.47056 0.00000 0.00000 0.00000 0.00000 -2.47056 D23 -1.26726 -0.00000 0.00000 0.00000 0.00000 -1.26726 D24 2.89795 0.00000 0.00000 0.00000 0.00000 2.89795 D25 0.81858 0.00000 0.00000 0.00000 0.00000 0.81858 D26 0.02003 0.00000 0.00000 0.00000 0.00000 0.02003 D27 -3.06628 0.00000 0.00000 0.00000 0.00000 -3.06627 D28 -0.01622 -0.00000 0.00000 -0.00000 -0.00000 -0.01622 D29 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D30 1.18760 0.00000 0.00000 0.00000 0.00000 1.18760 D31 -0.88714 0.00000 0.00000 0.00000 0.00000 -0.88714 D32 -2.98636 -0.00000 0.00000 0.00000 0.00000 -2.98636 D33 -3.00493 0.00000 0.00000 0.00000 0.00000 -3.00493 D34 1.20351 0.00000 0.00000 0.00000 0.00000 1.20352 D35 -0.89570 -0.00000 0.00000 0.00000 0.00000 -0.89570 D36 -0.91284 0.00000 0.00000 0.00000 0.00000 -0.91283 D37 -2.98758 0.00000 0.00000 0.00000 0.00000 -2.98757 D38 1.19639 -0.00000 0.00000 0.00000 0.00000 1.19639 D39 -0.08376 -0.00000 0.00000 -0.00000 -0.00000 -0.08376 D40 -3.10290 -0.00000 0.00000 -0.00000 -0.00000 -3.10291 D41 1.91151 0.00000 0.00000 -0.00000 -0.00000 1.91151 D42 -1.10764 0.00000 0.00000 -0.00000 -0.00000 -1.10764 D43 -2.25979 -0.00000 0.00000 -0.00000 -0.00000 -2.25979 D44 1.00425 -0.00000 0.00000 -0.00000 -0.00000 1.00425 D45 0.20836 0.00000 0.00000 0.00000 0.00000 0.20836 D46 -2.95883 0.00000 0.00000 0.00000 0.00000 -2.95883 D47 -1.81558 0.00000 0.00000 0.00000 0.00000 -1.81558 D48 1.30041 0.00000 0.00000 0.00000 0.00000 1.30042 D49 2.37513 0.00000 0.00000 0.00000 0.00000 2.37514 D50 -0.79205 0.00000 0.00000 0.00000 0.00000 -0.79205 D51 -3.04071 0.00000 0.00000 0.00000 0.00000 -3.04071 D52 0.04472 0.00000 0.00000 0.00000 0.00000 0.04472 D53 -0.01759 0.00000 0.00000 -0.00000 -0.00000 -0.01759 D54 3.06785 -0.00000 0.00000 0.00000 0.00000 3.06785 D55 -0.01078 0.00000 0.00000 0.00000 0.00000 -0.01078 D56 3.06894 0.00000 0.00000 0.00000 0.00000 3.06894 D57 -3.03161 0.00000 0.00000 0.00000 0.00000 -3.03161 D58 0.04811 0.00000 0.00000 0.00000 0.00000 0.04811 D59 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D60 -0.03618 -0.00000 0.00000 -0.00000 -0.00000 -0.03619 D61 0.05645 -0.00000 0.00000 -0.00000 -0.00000 0.05645 D62 -3.12310 -0.00000 0.00000 -0.00000 -0.00000 -3.12310 D63 -3.12001 0.00000 0.00000 0.00000 0.00000 -3.12001 D64 0.05941 -0.00000 0.00000 -0.00000 -0.00000 0.05941 D65 0.05997 -0.00000 0.00000 0.00000 0.00000 0.05997 D66 -3.04379 -0.00000 0.00000 -0.00000 -0.00000 -3.04379 D67 -0.02935 0.00000 0.00000 0.00000 0.00000 -0.02935 D68 3.07257 0.00000 0.00000 0.00000 0.00000 3.07257 D69 3.05396 -0.00000 0.00000 -0.00000 -0.00000 3.05396 D70 -0.02431 -0.00000 0.00000 -0.00000 -0.00000 -0.02431 D71 0.03399 -0.00000 0.00000 -0.00000 -0.00000 0.03399 D72 3.11313 -0.00000 0.00000 -0.00000 -0.00000 3.11313 D73 -3.08245 -0.00000 0.00000 -0.00000 -0.00000 -3.08245 D74 -0.00331 -0.00000 0.00000 0.00000 0.00000 -0.00331 D75 0.00484 -0.00000 0.00000 -0.00000 -0.00000 0.00484 D76 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D77 -3.12646 -0.00000 0.00000 -0.00000 -0.00000 -3.12646 D78 0.00882 -0.00000 0.00000 -0.00000 -0.00000 0.00882 D79 -3.08498 -0.00000 0.00000 -0.00000 -0.00000 -3.08498 D80 0.05362 -0.00000 0.00000 -0.00000 -0.00000 0.05362 D81 0.06325 -0.00000 0.00000 -0.00000 -0.00000 0.06324 D82 -3.08134 -0.00000 0.00000 -0.00000 -0.00000 -3.08134 D83 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14025 D84 0.00436 -0.00000 0.00000 -0.00000 -0.00000 0.00436 D85 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D86 -3.13426 -0.00000 0.00000 -0.00000 -0.00000 -3.13426 D87 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D88 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D89 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 D90 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D91 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D93 3.13536 0.00000 0.00000 0.00000 0.00000 3.13536 D94 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D95 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D97 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D99 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D100 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D101 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D102 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D103 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D104 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D105 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 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 0.000003 0.000004 YES Predicted change in Energy=-1.492583D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175386 5.357456 7.775086 2 9 0 0.039501 7.367943 1.070103 3 9 0 2.828784 10.167545 4.825059 4 8 0 2.568970 5.935574 5.052154 5 1 0 1.619454 5.752292 5.047709 6 7 0 4.946518 6.168230 1.652417 7 7 0 4.799204 8.214828 2.636261 8 7 0 4.641299 7.222421 3.555390 9 7 0 1.772766 7.738474 8.786586 10 7 0 0.083646 9.096943 16.079891 11 6 0 4.982184 7.522210 1.521622 12 6 0 4.720404 6.019700 2.946972 13 6 0 4.279304 7.531843 4.917679 14 6 0 2.759634 7.335086 5.156988 15 6 0 1.972476 8.099968 4.047711 16 6 0 1.290978 7.382823 3.062566 17 6 0 0.697456 8.074202 2.015231 18 6 0 0.724910 9.468057 1.939458 19 6 0 1.427108 10.160488 2.905351 20 6 0 2.045897 9.487015 3.924569 21 6 0 2.370129 7.854615 6.483628 22 6 0 2.086176 7.135508 7.626712 23 6 0 1.806096 5.513090 9.415786 24 6 0 1.626137 6.854439 9.786396 25 6 0 1.295639 7.315350 11.137444 26 6 0 1.202729 6.420557 12.213812 27 6 0 0.890931 6.872820 13.484814 28 6 0 0.665583 8.240912 13.701911 29 6 0 0.757216 9.145049 12.631556 30 6 0 1.069624 8.681523 11.365652 31 6 0 0.345837 8.711092 15.008145 32 1 0 5.157575 8.018519 0.576960 33 1 0 4.610908 5.090797 3.487316 34 1 0 1.257021 6.300160 3.066432 35 1 0 0.163779 9.958144 1.144929 36 1 0 2.317272 8.932576 6.595164 37 1 0 1.725597 4.634464 10.041412 38 1 0 1.379403 5.360239 12.066136 39 1 0 0.821941 6.176156 14.312876 40 1 0 0.582808 10.201895 12.801905 41 1 0 1.143013 9.372310 10.532973 42 1 0 4.564843 8.563921 5.111879 43 1 0 4.818860 6.868764 5.598362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318528 0.000000 3 F 5.680365 5.451382 0.000000 4 O 2.811314 4.930174 4.246016 0.000000 5 H 2.811324 4.574705 4.583286 0.967053 0.000000 6 N 6.769313 5.084999 5.526751 4.155127 4.771831 7 N 6.438674 5.081814 3.533625 4.000685 4.689347 8 N 5.231123 5.232052 3.683888 2.861962 3.676934 9 N 2.618106 7.917424 4.765423 4.222602 4.236464 10 N 9.344994 15.109107 11.634139 11.738060 11.629894 11 C 7.188191 4.965660 4.748435 4.561324 5.184000 12 C 5.497851 5.220272 4.930524 3.011235 3.755062 13 C 4.161635 5.727707 3.009902 2.343374 3.202892 14 C 3.332686 4.909463 2.852680 1.416325 1.953763 15 C 4.632048 3.624693 2.369052 2.459535 2.576083 16 C 5.205010 2.352939 3.636745 2.772409 2.589849 17 C 6.537653 1.350916 4.101192 4.159229 3.929028 18 C 7.283918 2.374035 3.638992 5.056468 4.926291 19 C 6.880650 3.618273 2.376978 4.874680 4.904986 20 C 5.647699 4.082164 1.373651 3.762683 3.923194 21 C 2.818083 5.913960 2.882856 2.402368 2.654269 22 C 1.786461 6.872555 4.194517 2.881194 2.963507 23 C 1.688933 8.729935 6.616995 4.449917 4.378602 24 C 2.566710 8.874393 6.085876 4.913887 4.865175 25 C 3.989080 10.145541 7.094488 6.368352 6.295466 26 C 4.666748 11.244237 8.442608 7.306926 7.209249 27 C 6.045424 12.453719 9.465825 8.648930 8.542311 28 C 6.761736 12.677406 9.337551 9.151817 9.055292 29 C 6.319997 11.719232 8.141147 8.427960 8.352784 30 C 5.016403 10.430003 6.934137 7.046171 6.985637 31 C 8.179930 14.005959 10.582132 10.572018 10.468375 32 H 8.233330 5.182771 5.299805 5.573769 6.135282 33 H 4.938405 5.650316 5.544267 2.707744 3.438197 34 H 4.889121 2.570572 4.529888 2.407743 2.087337 35 H 8.316963 2.594260 4.548567 6.101837 5.919449 36 H 3.767470 6.177589 2.218121 3.380274 3.604965 37 H 2.421005 9.528862 7.683902 5.224640 5.118387 38 H 4.364254 11.257839 8.811588 7.137368 7.033467 39 H 6.726424 13.319294 10.487005 9.427139 9.309082 40 H 7.160573 12.081458 8.287077 9.066696 9.000065 41 H 4.979035 9.735560 6.004540 6.624491 6.589359 42 H 4.804539 6.184256 2.380709 3.300800 4.072430 43 H 3.743011 6.602770 3.929421 2.496235 3.433063 6 7 8 9 10 6 N 0.000000 7 N 2.275568 0.000000 8 N 2.196767 1.361839 0.000000 9 N 7.964593 6.871153 5.988339 0.000000 10 N 15.504092 14.273955 13.459166 7.608604 0.000000 11 C 1.360749 1.324998 2.083816 7.945240 15.440811 12 C 1.322521 2.218409 1.350174 6.763420 14.263327 13 C 3.600910 2.437547 1.443126 4.614529 12.026972 14 C 4.292556 3.359741 2.473555 3.782937 11.383095 15 C 4.279482 3.161610 2.852207 4.756838 12.220270 16 C 4.102039 3.630650 3.390170 5.755260 13.185090 17 C 4.671069 4.150878 4.318740 6.864419 14.115148 18 C 5.365931 4.319258 4.795020 7.139512 14.159830 19 C 5.467560 3.902440 4.402932 6.369816 13.285500 20 C 4.958892 3.295285 3.464216 5.174090 12.318864 21 C 5.729073 4.564252 3.759316 2.382005 9.942818 22 C 6.693981 5.781873 4.807480 1.344285 8.905818 23 C 8.400082 7.887969 6.730857 2.312863 7.760226 24 C 8.812345 7.939990 6.931958 1.342623 6.856835 25 C 10.227930 9.238731 8.287920 2.435820 5.391732 26 C 11.208153 10.386699 9.350669 3.715874 4.833420 27 C 12.527963 11.608906 10.619837 4.858017 3.511817 28 C 12.954255 11.812541 10.945114 5.063469 2.593497 29 C 12.122425 10.821687 10.057802 4.218245 3.513833 30 C 10.756110 9.504202 8.711259 2.834666 4.834125 31 C 14.352974 13.158354 12.322042 6.456772 1.168873 32 H 2.150517 2.099449 3.125918 8.884443 16.347741 33 H 2.154148 3.243350 2.132927 6.568676 13.968473 34 H 3.953383 4.049453 3.541608 5.920719 13.362220 35 H 6.123364 5.172078 5.774313 8.118541 14.959985 36 H 6.243820 4.727374 4.191176 2.554349 9.745571 37 H 9.116031 8.780794 7.567517 3.348386 7.685893 38 H 11.037333 10.429107 9.302714 4.070157 5.634906 39 H 13.315383 12.502726 11.463231 5.821063 3.492623 40 H 12.634219 11.183325 10.528373 4.858727 3.495036 41 H 10.178263 8.778699 8.096091 2.473030 5.653882 42 H 4.225268 2.511071 2.056241 4.688339 11.860123 43 H 4.009679 3.253662 2.080945 4.494425 11.715352 11 12 13 14 15 11 C 0.000000 12 C 2.087507 0.000000 13 C 3.468045 2.522863 0.000000 14 C 4.265048 3.234043 1.550929 0.000000 15 C 3.971558 3.618045 2.530033 1.560500 0.000000 16 C 4.002367 3.692211 3.520475 2.558483 1.396155 17 C 4.348246 4.612290 4.641981 3.830079 2.399440 18 C 4.699499 5.373101 5.025181 4.363733 2.805854 19 C 4.638296 5.290903 4.369697 3.850765 2.418295 20 C 4.272751 4.486754 3.130028 2.580519 1.394437 21 C 5.617369 4.625867 2.490247 1.477023 2.480326 22 C 6.768199 5.484902 3.507955 2.567666 3.708417 23 C 8.743108 7.113045 5.515895 4.729298 5.961196 24 C 8.945136 7.553079 5.585927 4.790329 5.882499 25 C 10.300362 8.971709 6.901783 6.157071 7.165058 26 C 11.393895 9.920133 7.995863 7.284166 8.372463 27 C 12.660096 11.244501 9.236406 8.547422 9.577815 28 C 12.942528 11.706583 9.524941 8.844279 9.743276 29 C 11.996441 10.920890 8.632001 7.947000 8.732208 30 C 10.656316 9.554459 7.293845 6.573928 7.396325 31 C 14.310676 13.109246 10.894048 10.235482 11.097321 32 H 1.081421 3.131031 4.455340 5.214774 4.711433 33 H 3.148582 1.080195 2.848615 3.354378 4.041099 34 H 4.213869 3.476773 3.752114 2.774770 2.171197 35 H 5.412274 6.286615 6.087539 5.451194 3.892344 36 H 5.901840 5.250638 2.936933 2.194540 2.702154 37 H 9.567197 7.824247 6.416298 5.676283 6.927852 38 H 11.350812 9.734287 8.014096 7.317198 8.494292 39 H 13.517976 12.016916 10.102523 9.430167 10.507064 40 H 12.400807 11.477376 9.107924 8.449965 9.109621 41 H 9.968277 9.032449 6.689930 5.972014 6.660742 42 H 3.761553 3.344262 1.088315 2.184227 2.840435 43 H 4.132006 2.785763 1.092759 2.157006 3.467316 16 17 18 19 20 16 C 0.000000 17 C 1.388230 0.000000 18 C 2.435160 1.396183 0.000000 19 C 2.785439 2.382708 1.380396 0.000000 20 C 2.395950 2.731283 2.384540 1.369405 0.000000 21 C 3.618124 4.776256 5.095039 4.360092 3.052644 22 C 4.639497 5.856484 6.295926 5.645894 4.386008 23 C 6.642640 7.909272 8.526794 8.007977 6.782555 24 C 6.752882 7.920938 8.319714 7.636645 6.439539 25 C 8.075162 9.173246 9.463764 8.710881 7.569979 26 C 9.202122 10.344123 10.727437 10.034184 8.878380 27 C 10.442385 11.533953 11.834613 11.091495 9.978288 28 C 10.692198 11.687912 11.826441 10.992288 9.952610 29 C 9.744533 10.670362 10.697025 9.801986 8.808476 30 C 8.406954 9.377511 9.465231 8.596035 7.547956 31 C 12.056303 13.013265 13.096078 12.237136 11.240013 32 H 4.640357 4.686618 4.858608 4.891403 4.800574 33 H 4.056566 5.136423 6.054523 6.014734 5.108543 34 H 1.083202 2.136670 3.404230 3.867430 3.393343 35 H 3.402968 2.142773 1.089188 2.176243 3.389798 36 H 3.991774 4.933192 4.949540 3.989345 2.741007 37 H 7.513100 8.792522 9.487184 9.030471 7.814449 38 H 9.228377 10.433184 10.947700 10.342371 9.152027 39 H 11.324554 12.443879 12.804198 12.098460 10.971635 40 H 10.163828 10.995115 10.888134 9.932589 9.025451 41 H 7.732201 8.627602 8.604213 7.673496 6.670783 42 H 4.038919 4.978527 5.062291 4.154896 2.933751 43 H 4.374982 5.592662 6.074892 5.439827 4.164870 21 22 23 24 25 21 C 0.000000 22 C 1.379994 0.000000 23 C 3.794526 2.431352 0.000000 24 C 3.530177 2.225954 1.403193 0.000000 25 C 4.806594 3.603129 2.544172 1.465265 0.000000 26 C 6.021159 4.725793 3.002747 2.501974 1.402802 27 C 7.222780 5.984562 4.386727 3.770830 2.422760 28 C 7.426864 6.336249 5.206980 4.263359 2.798236 29 C 6.485655 5.554535 4.963108 3.754578 2.422822 30 C 5.119497 4.171716 3.792536 2.478305 1.403421 31 C 8.803334 7.745760 6.605607 5.687969 4.222859 32 H 6.533410 7.740297 9.779287 9.931760 11.266447 33 H 4.651631 5.262102 6.572067 7.190111 8.629259 34 H 3.915683 4.709720 6.421469 6.752880 8.134700 35 H 6.147725 7.326417 9.532197 9.297657 10.397876 36 H 1.085004 2.084934 4.462073 3.870437 4.928637 37 H 4.841759 3.495142 1.081606 2.236787 2.928020 38 H 6.194179 4.833177 2.688826 2.736919 2.166089 39 H 8.155442 6.871931 5.038819 4.647130 3.406687 40 H 6.973153 6.200441 5.911609 4.624640 3.407448 41 H 4.495153 3.786713 4.072022 2.670292 2.149364 42 H 2.683575 3.809007 5.953308 5.780089 6.968074 43 H 2.784219 3.413636 5.048498 5.266243 6.579814 26 27 28 29 30 26 C 0.000000 27 C 1.384632 0.000000 28 C 2.411775 1.403420 0.000000 29 C 2.792104 2.430834 1.404108 0.000000 30 C 2.418482 2.791806 2.411533 1.383823 0.000000 31 C 3.713369 2.448858 1.424624 2.450658 3.713824 32 H 12.393975 13.642931 13.874142 12.881984 11.556245 33 H 9.462329 10.814980 11.394155 10.719376 9.354261 34 H 9.148333 10.440529 10.827268 9.991737 8.636149 35 H 11.666795 12.740515 12.683788 11.530650 10.339898 36 H 6.254730 7.331052 7.328870 6.238345 4.937329 37 H 2.860566 4.190933 5.246842 5.290745 4.308434 38 H 1.085033 2.130528 3.388742 3.877061 3.408455 39 H 2.147278 1.084337 2.158921 3.412528 3.876124 40 H 3.876683 3.412338 2.159240 1.084602 2.147404 41 H 3.397298 3.876127 3.398554 2.145819 1.084402 42 H 8.144646 9.298574 9.439132 8.448744 7.165198 43 H 7.552580 8.810492 9.208692 8.434705 7.113684 31 32 33 34 35 31 C 0.000000 32 H 15.227987 0.000000 33 H 12.807297 4.164202 0.000000 34 H 12.216683 4.936047 3.590023 0.000000 35 H 13.920382 5.387275 6.996771 4.274132 0.000000 36 H 8.643718 6.717261 5.447821 4.528322 5.949318 37 H 6.571991 10.621025 7.175614 7.186408 10.484668 38 H 4.577323 12.383142 9.171226 9.049481 11.911811 39 H 2.671324 14.521275 11.520721 11.255540 13.716101 40 H 2.673227 13.234232 11.362679 10.509878 11.667051 41 H 4.593459 10.819965 8.944212 8.074673 9.457138 42 H 10.759077 4.605897 3.834569 4.500018 6.086864 43 H 10.580459 5.162474 2.767838 4.406890 7.144726 36 37 38 39 40 36 H 0.000000 37 H 5.540801 0.000000 38 H 6.600964 2.178556 0.000000 39 H 8.330483 4.630206 2.454450 0.000000 40 H 6.568346 6.318432 4.961608 4.306599 0.000000 41 H 4.132625 4.798773 4.301533 4.960459 2.479938 42 H 2.718016 6.913917 8.292906 10.216118 8.813402 43 H 3.392768 5.856712 7.479145 9.612379 8.996940 41 42 43 41 H 0.000000 42 H 6.461475 0.000000 43 H 6.643039 1.781782 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): 0.3450099 0.0570259 0.0542941 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 2809.4476653964 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-20331.chk" B after Tr= 0.000002 -0.000001 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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2300 2121. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2176 1832. Error on total polarization charges = 0.00977 SCF Done: E(RM06L) = -1754.61756848 A.U. after 5 cycles NFock= 5 Conv=0.15D-08 -V/T= 2.0065 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 -0.000001492 0.000000125 0.000000449 2 9 0.000002009 0.000000097 -0.000000726 3 9 0.000002165 -0.000000797 -0.000000270 4 8 -0.000000178 -0.000000665 0.000000395 5 1 -0.000000418 -0.000000044 0.000000155 6 7 0.000001027 -0.000002524 0.000001248 7 7 0.000001605 -0.000002213 0.000000733 8 7 0.000001259 -0.000002062 0.000000953 9 7 -0.000000562 0.000000520 -0.000000170 10 7 -0.000002499 0.000002863 -0.000001050 11 6 0.000002175 -0.000002565 0.000001148 12 6 0.000000436 -0.000002161 0.000001210 13 6 0.000000636 -0.000001590 0.000000880 14 6 0.000000472 -0.000000457 0.000000123 15 6 0.000001394 -0.000000565 -0.000000138 16 6 0.000001306 -0.000000234 -0.000000259 17 6 0.000002042 -0.000000018 -0.000000610 18 6 0.000002858 -0.000000160 -0.000000876 19 6 0.000002837 -0.000000371 -0.000000806 20 6 0.000002226 -0.000000405 -0.000000323 21 6 0.000000326 -0.000000215 0.000000004 22 6 -0.000000585 0.000000219 0.000000146 23 6 -0.000002136 0.000000650 0.000000212 24 6 -0.000001429 0.000000858 0.000000026 25 6 -0.000001684 0.000001289 -0.000000328 26 6 -0.000002588 0.000001544 -0.000000116 27 6 -0.000002794 0.000001943 -0.000000344 28 6 -0.000002107 0.000002094 -0.000000694 29 6 -0.000001214 0.000001833 -0.000000784 30 6 -0.000001004 0.000001394 -0.000000618 31 6 -0.000002317 0.000002533 -0.000000841 32 1 0.000002552 -0.000002859 0.000001005 33 1 -0.000000145 -0.000002021 0.000001363 34 1 0.000000668 -0.000000218 -0.000000102 35 1 0.000003437 0.000000057 -0.000001159 36 1 0.000000839 -0.000000112 -0.000000179 37 1 -0.000002790 0.000000842 0.000000395 38 1 -0.000003121 0.000001389 0.000000123 39 1 -0.000003483 0.000002117 -0.000000219 40 1 -0.000000691 0.000001993 -0.000001061 41 1 -0.000000324 0.000001254 -0.000000699 42 1 0.000001183 -0.000001635 0.000000683 43 1 0.000000107 -0.000001725 0.000001123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003483 RMS 0.000001425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000029 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 21 DE= 4.55D-12 DEPred=-1.49D-12 R=-3.05D+00 Trust test=-3.05D+00 RLast= 1.42D-05 DXMaxT set to 1.91D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00248 0.00571 0.00708 0.00963 0.01142 Eigenvalues --- 0.01240 0.01521 0.01583 0.01656 0.01792 Eigenvalues --- 0.01805 0.01828 0.01983 0.02041 0.02047 Eigenvalues --- 0.02061 0.02120 0.02127 0.02137 0.02170 Eigenvalues --- 0.02172 0.02190 0.02206 0.02211 0.02226 Eigenvalues --- 0.02248 0.02279 0.02328 0.02400 0.02444 Eigenvalues --- 0.02459 0.02482 0.03578 0.04527 0.05234 Eigenvalues --- 0.05458 0.05608 0.06602 0.07034 0.07492 Eigenvalues --- 0.08520 0.08566 0.09232 0.12651 0.13402 Eigenvalues --- 0.15263 0.15498 0.15855 0.15984 0.16001 Eigenvalues --- 0.16004 0.16005 0.16026 0.16036 0.16151 Eigenvalues --- 0.16377 0.17504 0.20351 0.21750 0.22123 Eigenvalues --- 0.22930 0.23137 0.23385 0.23650 0.23939 Eigenvalues --- 0.24041 0.24188 0.24682 0.24964 0.24983 Eigenvalues --- 0.25018 0.25130 0.25761 0.26081 0.26179 Eigenvalues --- 0.26749 0.30924 0.32207 0.34024 0.34180 Eigenvalues --- 0.34264 0.34649 0.34858 0.35031 0.35102 Eigenvalues --- 0.35144 0.35186 0.35278 0.35469 0.35655 Eigenvalues --- 0.35884 0.36304 0.37029 0.37727 0.39691 Eigenvalues --- 0.40382 0.41414 0.41615 0.41776 0.42302 Eigenvalues --- 0.43364 0.43752 0.44549 0.45069 0.45358 Eigenvalues --- 0.45704 0.46442 0.46676 0.46771 0.48735 Eigenvalues --- 0.48855 0.50915 0.51142 0.51625 0.52174 Eigenvalues --- 0.53096 0.54240 0.54688 0.55251 0.56157 Eigenvalues --- 0.59044 0.65795 1.22479 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.40032474D-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= 2.48384197D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000228 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 3.37592 0.00000 0.00000 0.00000 0.00000 3.37592 R2 3.19162 -0.00000 0.00000 0.00000 0.00000 3.19162 R3 2.55286 -0.00000 0.00000 -0.00000 -0.00000 2.55286 R4 2.59582 -0.00000 0.00000 -0.00000 -0.00000 2.59582 R5 1.82747 0.00000 0.00000 0.00000 0.00000 1.82747 R6 2.67647 0.00000 0.00000 0.00000 0.00000 2.67647 R7 2.57144 0.00000 0.00000 -0.00000 -0.00000 2.57144 R8 2.49920 -0.00000 0.00000 -0.00000 -0.00000 2.49920 R9 2.57350 0.00000 0.00000 0.00000 0.00000 2.57350 R10 2.50388 -0.00000 0.00000 -0.00000 -0.00000 2.50388 R11 2.55146 -0.00000 0.00000 0.00000 0.00000 2.55146 R12 2.72711 0.00000 0.00000 0.00000 0.00000 2.72711 R13 2.54033 -0.00000 0.00000 -0.00000 -0.00000 2.54033 R14 2.53719 -0.00000 0.00000 0.00000 0.00000 2.53719 R15 2.20885 -0.00000 0.00000 -0.00000 -0.00000 2.20885 R16 2.04359 0.00000 0.00000 -0.00000 -0.00000 2.04359 R17 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R18 2.93083 -0.00000 0.00000 -0.00000 -0.00000 2.93083 R19 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R20 2.06502 0.00000 0.00000 0.00000 0.00000 2.06502 R21 2.94892 -0.00000 0.00000 -0.00000 -0.00000 2.94892 R22 2.79117 0.00000 0.00000 0.00000 0.00000 2.79117 R23 2.63835 -0.00000 0.00000 -0.00000 -0.00000 2.63835 R24 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R25 2.62337 0.00000 0.00000 0.00000 0.00000 2.62337 R26 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R27 2.63840 -0.00000 0.00000 -0.00000 -0.00000 2.63840 R28 2.60857 -0.00000 0.00000 -0.00000 -0.00000 2.60857 R29 2.05827 -0.00000 0.00000 -0.00000 -0.00000 2.05827 R30 2.58780 0.00000 0.00000 -0.00000 -0.00000 2.58780 R31 2.60781 0.00000 0.00000 0.00000 0.00000 2.60781 R32 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R33 2.65165 0.00000 0.00000 -0.00000 -0.00000 2.65165 R34 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R35 2.76895 -0.00000 0.00000 -0.00000 -0.00000 2.76895 R36 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R37 2.65208 -0.00000 0.00000 -0.00000 -0.00000 2.65208 R38 2.61658 -0.00000 0.00000 -0.00000 -0.00000 2.61658 R39 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R40 2.65208 -0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R42 2.65338 -0.00000 0.00000 -0.00000 -0.00000 2.65338 R43 2.69215 0.00000 0.00000 0.00000 0.00000 2.69215 R44 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R45 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R46 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 A1 1.54884 -0.00000 0.00000 0.00000 0.00000 1.54884 A2 1.89631 -0.00000 0.00000 -0.00000 -0.00000 1.89631 A3 1.78270 0.00000 0.00000 0.00000 0.00000 1.78270 A4 1.77507 -0.00000 0.00000 -0.00000 -0.00000 1.77507 A5 1.91582 0.00000 0.00000 -0.00000 -0.00000 1.91582 A6 2.10592 -0.00000 0.00000 -0.00000 -0.00000 2.10592 A7 2.25373 -0.00000 0.00000 -0.00000 -0.00000 2.25373 A8 1.95265 0.00000 0.00000 0.00000 0.00000 1.95265 A9 2.02156 0.00000 0.00000 0.00000 0.00000 2.02156 A10 2.14704 -0.00000 0.00000 -0.00000 -0.00000 2.14704 A11 2.11454 -0.00000 0.00000 0.00000 0.00000 2.11454 A12 1.92951 -0.00000 0.00000 -0.00000 -0.00000 1.92951 A13 2.21876 0.00000 0.00000 0.00000 0.00000 2.21876 A14 2.13492 0.00000 0.00000 -0.00000 -0.00000 2.13492 A15 1.94361 -0.00000 0.00000 -0.00000 -0.00000 1.94361 A16 1.88175 0.00000 0.00000 -0.00000 -0.00000 1.88175 A17 1.91140 0.00000 0.00000 0.00000 0.00000 1.91140 A18 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A19 1.88673 0.00000 0.00000 0.00000 0.00000 1.88673 A20 1.91213 -0.00000 0.00000 0.00000 0.00000 1.91213 A21 1.81919 0.00000 0.00000 -0.00000 -0.00000 1.81919 A22 1.94315 -0.00000 0.00000 -0.00000 -0.00000 1.94315 A23 1.95902 0.00000 0.00000 0.00000 0.00000 1.95902 A24 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89905 A25 1.93089 -0.00000 0.00000 -0.00000 -0.00000 1.93089 A26 1.91033 0.00000 0.00000 0.00000 0.00000 1.91033 A27 2.08982 0.00000 0.00000 0.00000 0.00000 2.08982 A28 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A29 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 A30 2.07741 -0.00000 0.00000 0.00000 0.00000 2.07741 A31 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A32 2.07953 -0.00000 0.00000 -0.00000 -0.00000 2.07953 A33 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 A34 2.08695 -0.00000 0.00000 0.00000 0.00000 2.08695 A35 2.12909 0.00000 0.00000 0.00000 0.00000 2.12909 A36 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 A37 2.06993 0.00000 0.00000 0.00000 0.00000 2.06993 A38 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A39 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A40 2.05433 -0.00000 0.00000 -0.00000 -0.00000 2.05433 A41 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A42 2.13073 -0.00000 0.00000 -0.00000 -0.00000 2.13073 A43 2.23313 0.00000 0.00000 0.00000 0.00000 2.23313 A44 2.04276 -0.00000 0.00000 -0.00000 -0.00000 2.04276 A45 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0.00000 2.09204 A64 2.09360 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A65 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A66 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A67 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A68 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A69 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A70 2.10735 0.00000 0.00000 0.00000 0.00000 2.10735 A71 2.07642 0.00000 0.00000 0.00000 0.00000 2.07642 A72 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A73 3.14165 0.00000 0.00000 0.00000 0.00000 3.14165 A74 3.14176 -0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 -0.01464 0.00000 0.00000 0.00000 0.00000 -0.01464 D2 3.06950 0.00000 0.00000 0.00000 0.00000 3.06950 D3 0.00538 -0.00000 0.00000 -0.00000 -0.00000 0.00537 D4 3.13758 -0.00000 0.00000 -0.00000 -0.00000 3.13757 D5 -2.98237 -0.00000 0.00000 -0.00000 -0.00000 -2.98237 D6 -0.93793 -0.00000 0.00000 -0.00000 -0.00000 -0.93793 D7 1.21049 0.00000 0.00000 -0.00000 -0.00000 1.21048 D8 0.00318 -0.00000 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0.02003 D27 -3.06627 -0.00000 0.00000 -0.00000 -0.00000 -3.06628 D28 -0.01622 -0.00000 0.00000 -0.00000 -0.00000 -0.01622 D29 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D30 1.18760 -0.00000 0.00000 -0.00000 -0.00000 1.18760 D31 -0.88714 0.00000 0.00000 -0.00000 -0.00000 -0.88714 D32 -2.98636 -0.00000 0.00000 -0.00000 -0.00000 -2.98636 D33 -3.00493 -0.00000 0.00000 -0.00000 -0.00000 -3.00493 D34 1.20352 0.00000 0.00000 -0.00000 -0.00000 1.20351 D35 -0.89570 -0.00000 0.00000 -0.00000 -0.00000 -0.89571 D36 -0.91283 -0.00000 0.00000 -0.00000 -0.00000 -0.91284 D37 -2.98757 0.00000 0.00000 -0.00000 -0.00000 -2.98758 D38 1.19639 -0.00000 0.00000 -0.00000 -0.00000 1.19639 D39 -0.08376 0.00000 0.00000 0.00000 0.00000 -0.08376 D40 -3.10291 0.00000 0.00000 0.00000 0.00000 -3.10290 D41 1.91151 0.00000 0.00000 0.00000 0.00000 1.91151 D42 -1.10764 0.00000 0.00000 0.00000 0.00000 -1.10764 D43 -2.25979 -0.00000 0.00000 0.00000 0.00000 -2.25979 D44 1.00425 -0.00000 0.00000 0.00000 0.00000 1.00425 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0.00000 -0.00000 -0.00000 -3.12001 D64 0.05941 -0.00000 0.00000 -0.00000 -0.00000 0.05941 D65 0.05997 -0.00000 0.00000 -0.00000 -0.00000 0.05997 D66 -3.04379 -0.00000 0.00000 -0.00000 -0.00000 -3.04379 D67 -0.02935 0.00000 0.00000 0.00000 0.00000 -0.02935 D68 3.07257 0.00000 0.00000 0.00000 0.00000 3.07257 D69 3.05396 0.00000 0.00000 0.00000 0.00000 3.05396 D70 -0.02431 -0.00000 0.00000 0.00000 0.00000 -0.02431 D71 0.03399 0.00000 0.00000 -0.00000 -0.00000 0.03399 D72 3.11313 -0.00000 0.00000 -0.00000 -0.00000 3.11313 D73 -3.08245 0.00000 0.00000 0.00000 0.00000 -3.08245 D74 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D75 0.00484 0.00000 0.00000 0.00000 0.00000 0.00484 D76 3.14012 0.00000 0.00000 0.00000 0.00000 3.14013 D77 -3.12646 0.00000 0.00000 0.00000 0.00000 -3.12646 D78 0.00882 -0.00000 0.00000 -0.00000 -0.00000 0.00882 D79 -3.08498 -0.00000 0.00000 -0.00000 -0.00000 -3.08499 D80 0.05362 -0.00000 0.00000 -0.00000 -0.00000 0.05361 D81 0.06324 0.00000 0.00000 -0.00000 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0.00020 D100 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D101 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D102 -0.00121 -0.00000 0.00000 0.00000 0.00000 -0.00121 D103 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D104 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D105 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D106 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 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=-2.107422D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175390 5.357456 7.775087 2 9 0 0.039502 7.367943 1.070102 3 9 0 2.828782 10.167546 4.825060 4 8 0 2.568970 5.935575 5.052153 5 1 0 1.619455 5.752292 5.047708 6 7 0 4.946520 6.168228 1.652419 7 7 0 4.799202 8.214826 2.636259 8 7 0 4.641299 7.222421 3.555391 9 7 0 1.772767 7.738473 8.786586 10 7 0 0.083646 9.096943 16.079891 11 6 0 4.982188 7.522207 1.521623 12 6 0 4.720403 6.019699 2.946974 13 6 0 4.279303 7.531846 4.917679 14 6 0 2.759633 7.335087 5.156988 15 6 0 1.972475 8.099969 4.047710 16 6 0 1.290978 7.382823 3.062565 17 6 0 0.697456 8.074202 2.015230 18 6 0 0.724910 9.468057 1.939457 19 6 0 1.427107 10.160488 2.905351 20 6 0 2.045896 9.487016 3.924569 21 6 0 2.370127 7.854616 6.483628 22 6 0 2.086177 7.135508 7.626712 23 6 0 1.806097 5.513090 9.415787 24 6 0 1.626138 6.854438 9.786396 25 6 0 1.295640 7.315350 11.137445 26 6 0 1.202728 6.420557 12.213811 27 6 0 0.890929 6.872819 13.484813 28 6 0 0.665583 8.240911 13.701911 29 6 0 0.757218 9.145049 12.631556 30 6 0 1.069626 8.681523 11.365653 31 6 0 0.345837 8.711091 15.008144 32 1 0 5.157580 8.018515 0.576960 33 1 0 4.610906 5.090797 3.487320 34 1 0 1.257020 6.300160 3.066431 35 1 0 0.163778 9.958145 1.144928 36 1 0 2.317268 8.932576 6.595163 37 1 0 1.725600 4.634463 10.041413 38 1 0 1.379400 5.360239 12.066136 39 1 0 0.821937 6.176155 14.312875 40 1 0 0.582812 10.201895 12.801905 41 1 0 1.143018 9.372310 10.532974 42 1 0 4.564840 8.563925 5.111877 43 1 0 4.818859 6.868769 5.598363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318531 0.000000 3 F 5.680365 5.451382 0.000000 4 O 2.811316 4.930174 4.246016 0.000000 5 H 2.811326 4.574705 4.583286 0.967053 0.000000 6 N 6.769310 5.085001 5.526754 4.155124 4.771828 7 N 6.438672 5.081812 3.533627 4.000683 4.689345 8 N 5.231121 5.232053 3.683889 2.861960 3.676932 9 N 2.618106 7.917426 4.765423 4.222603 4.236465 10 N 9.344994 15.109108 11.634139 11.738061 11.629895 11 C 7.188190 4.965664 4.748439 4.561323 5.183999 12 C 5.497847 5.220272 4.930524 3.011232 3.755059 13 C 4.161634 5.727707 3.009901 2.343374 3.202892 14 C 3.332687 4.909463 2.852680 1.416325 1.953763 15 C 4.632050 3.624693 2.369052 2.459535 2.576083 16 C 5.205013 2.352939 3.636745 2.772409 2.589850 17 C 6.537656 1.350916 4.101192 4.159229 3.929029 18 C 7.283921 2.374035 3.638992 5.056467 4.926291 19 C 6.880652 3.618273 2.376978 4.874680 4.904986 20 C 5.647700 4.082164 1.373651 3.762683 3.923195 21 C 2.818083 5.913960 2.882856 2.402369 2.654269 22 C 1.786461 6.872557 4.194517 2.881195 2.963508 23 C 1.688933 8.729937 6.616995 4.449918 4.378604 24 C 2.566710 8.874395 6.085876 4.913889 4.865176 25 C 3.989080 10.145543 7.094487 6.368354 6.295467 26 C 4.666748 11.244238 8.442608 7.306927 7.209250 27 C 6.045424 12.453720 9.465824 8.648932 8.542312 28 C 6.761736 12.677407 9.337550 9.151818 9.055293 29 C 6.319997 11.719234 8.141147 8.427961 8.352785 30 C 5.016403 10.430005 6.934137 7.046172 6.985638 31 C 8.179930 14.005960 10.582131 10.572019 10.468376 32 H 8.233330 5.182776 5.299810 5.573768 6.135282 33 H 4.938400 5.650316 5.544267 2.707740 3.438192 34 H 4.889124 2.570572 4.529888 2.407743 2.087337 35 H 8.316966 2.594261 4.548567 6.101837 5.919449 36 H 3.767470 6.177588 2.218121 3.380274 3.604965 37 H 2.421005 9.528864 7.683902 5.224642 5.118388 38 H 4.364254 11.257840 8.811589 7.137370 7.033468 39 H 6.726424 13.319294 10.487004 9.427141 9.309083 40 H 7.160573 12.081460 8.287076 9.066696 9.000066 41 H 4.979035 9.735562 6.004538 6.624491 6.589360 42 H 4.804539 6.184254 2.380706 3.300801 4.072430 43 H 3.743009 6.602771 3.929419 2.496237 3.433064 6 7 8 9 10 6 N 0.000000 7 N 2.275568 0.000000 8 N 2.196767 1.361839 0.000000 9 N 7.964592 6.871153 5.988338 0.000000 10 N 15.504091 14.273956 13.459165 7.608604 0.000000 11 C 1.360749 1.324998 2.083816 7.945241 15.440812 12 C 1.322521 2.218409 1.350174 6.763418 14.263325 13 C 3.600910 2.437547 1.443126 4.614528 12.026971 14 C 4.292555 3.359741 2.473555 3.782937 11.383095 15 C 4.279484 3.161609 2.852207 4.756839 12.220270 16 C 4.102040 3.630648 3.390170 5.755261 13.185091 17 C 4.671072 4.150876 4.318741 6.864421 14.115149 18 C 5.365935 4.319257 4.795021 7.139513 14.159831 19 C 5.467563 3.902440 4.402933 6.369817 13.285500 20 C 4.958895 3.295285 3.464217 5.174091 12.318864 21 C 5.729073 4.564252 3.759316 2.382005 9.942818 22 C 6.693980 5.781873 4.807479 1.344285 8.905817 23 C 8.400079 7.887969 6.730856 2.312863 7.760227 24 C 8.812343 7.939990 6.931957 1.342623 6.856835 25 C 10.227928 9.238731 8.287919 2.435820 5.391732 26 C 11.208151 10.386700 9.350669 3.715874 4.833420 27 C 12.527961 11.608906 10.619836 4.858017 3.511817 28 C 12.954254 11.812542 10.945113 5.063469 2.593497 29 C 12.122424 10.821687 10.057801 4.218244 3.513833 30 C 10.756108 9.504202 8.711258 2.834666 4.834125 31 C 14.352973 13.158354 12.322041 6.456772 1.168873 32 H 2.150517 2.099449 3.125918 8.884444 16.347742 33 H 2.154148 3.243350 2.132927 6.568672 13.968469 34 H 3.953383 4.049450 3.541608 5.920720 13.362221 35 H 6.123368 5.172077 5.774314 8.118542 14.959986 36 H 6.243821 4.727376 4.191177 2.554349 9.745570 37 H 9.116028 8.780793 7.567516 3.348386 7.685893 38 H 11.037331 10.429108 9.302714 4.070158 5.634906 39 H 13.315381 12.502727 11.463231 5.821063 3.492623 40 H 12.634218 11.183325 10.528372 4.858727 3.495036 41 H 10.178262 8.778699 8.096089 2.473029 5.653882 42 H 4.225268 2.511071 2.056241 4.688340 11.860123 43 H 4.009679 3.253662 2.080945 4.494422 11.715349 11 12 13 14 15 11 C 0.000000 12 C 2.087507 0.000000 13 C 3.468045 2.522863 0.000000 14 C 4.265049 3.234041 1.550929 0.000000 15 C 3.971561 3.618044 2.530032 1.560500 0.000000 16 C 4.002370 3.692211 3.520475 2.558483 1.396155 17 C 4.348250 4.612291 4.641981 3.830079 2.399440 18 C 4.699504 5.373102 5.025180 4.363733 2.805854 19 C 4.638301 5.290904 4.369697 3.850765 2.418295 20 C 4.272756 4.486754 3.130027 2.580519 1.394437 21 C 5.617370 4.625865 2.490246 1.477023 2.480326 22 C 6.768200 5.484900 3.507955 2.567666 3.708418 23 C 8.743107 7.113042 5.515895 4.729299 5.961197 24 C 8.945136 7.553076 5.585926 4.790329 5.882500 25 C 10.300362 8.971707 6.901782 6.157071 7.165059 26 C 11.393895 9.920131 7.995863 7.284166 8.372464 27 C 12.660096 11.244498 9.236406 8.547422 9.577816 28 C 12.942528 11.706580 9.524940 8.844279 9.743276 29 C 11.996442 10.920887 8.631999 7.947000 8.732208 30 C 10.656317 9.554456 7.293843 6.573928 7.396325 31 C 14.310677 13.109243 10.894048 10.235482 11.097322 32 H 1.081421 3.131031 4.455340 5.214775 4.711437 33 H 3.148582 1.080195 2.848615 3.354376 4.041097 34 H 4.213871 3.476772 3.752115 2.774770 2.171197 35 H 5.412279 6.286617 6.087538 5.451194 3.892345 36 H 5.901843 5.250638 2.936934 2.194540 2.702154 37 H 9.567197 7.824243 6.416297 5.676284 6.927853 38 H 11.350813 9.734285 8.014097 7.317198 8.494293 39 H 13.517976 12.016914 10.102524 9.430167 10.507065 40 H 12.400807 11.477373 9.107922 8.449965 9.109621 41 H 9.968278 9.032446 6.689927 5.972014 6.660743 42 H 3.761553 3.344262 1.088315 2.184227 2.840433 43 H 4.132006 2.785764 1.092759 2.157006 3.467316 16 17 18 19 20 16 C 0.000000 17 C 1.388230 0.000000 18 C 2.435160 1.396183 0.000000 19 C 2.785439 2.382708 1.380396 0.000000 20 C 2.395950 2.731283 2.384540 1.369405 0.000000 21 C 3.618124 4.776256 5.095039 4.360092 3.052644 22 C 4.639498 5.856485 6.295927 5.645894 4.386009 23 C 6.642641 7.909274 8.526795 8.007978 6.782556 24 C 6.752883 7.920940 8.319715 7.636646 6.439540 25 C 8.075163 9.173248 9.463765 8.710882 7.569980 26 C 9.202123 10.344124 10.727438 10.034185 8.878381 27 C 10.442386 11.533954 11.834613 11.091496 9.978289 28 C 10.692199 11.687913 11.826442 10.992288 9.952611 29 C 9.744534 10.670364 10.697026 9.801986 8.808477 30 C 8.406955 9.377513 9.465233 8.596036 7.547957 31 C 12.056304 13.013266 13.096079 12.237136 11.240014 32 H 4.640361 4.686623 4.858615 4.891409 4.800579 33 H 4.056565 5.136423 6.054523 6.014735 5.108542 34 H 1.083202 2.136670 3.404230 3.867429 3.393343 35 H 3.402968 2.142773 1.089188 2.176243 3.389798 36 H 3.991774 4.933192 4.949540 3.989344 2.741007 37 H 7.513102 8.792524 9.487186 9.030472 7.814450 38 H 9.228378 10.433185 10.947701 10.342372 9.152028 39 H 11.324554 12.443880 12.804199 12.098460 10.971635 40 H 10.163829 10.995116 10.888135 9.932590 9.025451 41 H 7.732203 8.627604 8.604214 7.673497 6.670784 42 H 4.038917 4.978524 5.062289 4.154893 2.933748 43 H 4.374982 5.592662 6.074892 5.439827 4.164869 21 22 23 24 25 21 C 0.000000 22 C 1.379995 0.000000 23 C 3.794526 2.431352 0.000000 24 C 3.530178 2.225954 1.403193 0.000000 25 C 4.806594 3.603129 2.544172 1.465265 0.000000 26 C 6.021159 4.725793 3.002748 2.501974 1.402802 27 C 7.222780 5.984562 4.386727 3.770830 2.422760 28 C 7.426864 6.336249 5.206980 4.263359 2.798236 29 C 6.485655 5.554534 4.963108 3.754578 2.422822 30 C 5.119497 4.171716 3.792536 2.478305 1.403421 31 C 8.803334 7.745760 6.605607 5.687969 4.222859 32 H 6.533412 7.740299 9.779287 9.931761 11.266448 33 H 4.651628 5.262097 6.572063 7.190107 8.629255 34 H 3.915683 4.709721 6.421471 6.752881 8.134702 35 H 6.147725 7.326419 9.532199 9.297659 10.397878 36 H 1.085004 2.084934 4.462073 3.870437 4.928637 37 H 4.841759 3.495142 1.081606 2.236787 2.928020 38 H 6.194179 4.833177 2.688826 2.736919 2.166089 39 H 8.155442 6.871931 5.038819 4.647130 3.406687 40 H 6.973152 6.200441 5.911609 4.624640 3.407448 41 H 4.495153 3.786712 4.072022 2.670292 2.149364 42 H 2.683576 3.809007 5.953309 5.780090 6.968075 43 H 2.784218 3.413634 5.048497 5.266241 6.579812 26 27 28 29 30 26 C 0.000000 27 C 1.384632 0.000000 28 C 2.411775 1.403420 0.000000 29 C 2.792104 2.430834 1.404108 0.000000 30 C 2.418482 2.791806 2.411533 1.383823 0.000000 31 C 3.713369 2.448858 1.424624 2.450658 3.713824 32 H 12.393976 13.642933 13.874143 12.881986 11.556247 33 H 9.462325 10.814976 11.394151 10.719372 9.354256 34 H 9.148334 10.440530 10.827269 9.991738 8.636150 35 H 11.666796 12.740516 12.683790 11.530651 10.339900 36 H 6.254730 7.331052 7.328870 6.238345 4.937328 37 H 2.860566 4.190933 5.246842 5.290745 4.308434 38 H 1.085033 2.130528 3.388742 3.877061 3.408455 39 H 2.147278 1.084337 2.158921 3.412528 3.876124 40 H 3.876683 3.412338 2.159240 1.084602 2.147404 41 H 3.397297 3.876127 3.398554 2.145819 1.084402 42 H 8.144648 9.298576 9.439133 8.448743 7.165198 43 H 7.552579 8.810491 9.208690 8.434701 7.113680 31 32 33 34 35 31 C 0.000000 32 H 15.227988 0.000000 33 H 12.807293 4.164202 0.000000 34 H 12.216684 4.936049 3.590022 0.000000 35 H 13.920383 5.387282 6.996772 4.274132 0.000000 36 H 8.643718 6.717265 5.447819 4.528321 5.949317 37 H 6.571991 10.621024 7.175609 7.186410 10.484670 38 H 4.577323 12.383143 9.171222 9.049482 11.911812 39 H 2.671324 14.521276 11.520718 11.255540 13.716101 40 H 2.673227 13.234234 11.362675 10.509879 11.667053 41 H 4.593459 10.819967 8.944207 8.074674 9.457141 42 H 10.759078 4.605897 3.834569 4.500017 6.086861 43 H 10.580457 5.162474 2.767839 4.406892 7.144726 36 37 38 39 40 36 H 0.000000 37 H 5.540801 0.000000 38 H 6.600965 2.178556 0.000000 39 H 8.330483 4.630206 2.454450 0.000000 40 H 6.568345 6.318432 4.961608 4.306599 0.000000 41 H 4.132624 4.798773 4.301533 4.960459 2.479938 42 H 2.718018 6.913918 8.292909 10.216121 8.813401 43 H 3.392767 5.856711 7.479146 9.612378 8.996935 41 42 43 41 H 0.000000 42 H 6.461474 0.000000 43 H 6.643034 1.781782 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): 0.3450098 0.0570259 0.0542941 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 2809.4476114380 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-20331.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1782. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2839 1233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1782. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2439 1995. Error on total polarization charges = 0.00977 SCF Done: E(RM06L) = -1754.61756848 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0065 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 -0.000001713 0.000000156 0.000000404 2 9 0.000001996 0.000000083 -0.000000744 3 9 0.000002175 -0.000000746 -0.000000261 4 8 -0.000000238 -0.000000615 0.000000505 5 1 -0.000000351 -0.000000033 0.000000177 6 7 0.000001340 -0.000002562 0.000001293 7 7 0.000002481 -0.000002245 0.000000942 8 7 0.000000754 -0.000002036 0.000000872 9 7 -0.000000634 0.000000547 -0.000000174 10 7 -0.000002496 0.000002860 -0.000001060 11 6 0.000001393 -0.000002549 0.000000983 12 6 0.000000675 -0.000002148 0.000001278 13 6 0.000000613 -0.000001571 0.000000806 14 6 0.000000421 -0.000000581 0.000000196 15 6 0.000001375 -0.000000517 -0.000000116 16 6 0.000001284 -0.000000247 -0.000000292 17 6 0.000002050 -0.000000049 -0.000000603 18 6 0.000002825 -0.000000229 -0.000000903 19 6 0.000002891 -0.000000183 -0.000000763 20 6 0.000002168 -0.000000497 -0.000000355 21 6 0.000000322 -0.000000225 0.000000082 22 6 -0.000000404 0.000000192 0.000000096 23 6 -0.000001933 0.000000665 0.000000211 24 6 -0.000001525 0.000000837 -0.000000082 25 6 -0.000001692 0.000001273 -0.000000302 26 6 -0.000002586 0.000001524 -0.000000105 27 6 -0.000002792 0.000001925 -0.000000348 28 6 -0.000002107 0.000002099 -0.000000694 29 6 -0.000001214 0.000001845 -0.000000789 30 6 -0.000001008 0.000001441 -0.000000601 31 6 -0.000002323 0.000002539 -0.000000825 32 1 0.000002541 -0.000002851 0.000001001 33 1 -0.000000143 -0.000002004 0.000001345 34 1 0.000000678 -0.000000207 -0.000000099 35 1 0.000003431 0.000000062 -0.000001175 36 1 0.000000844 -0.000000147 -0.000000190 37 1 -0.000002778 0.000000847 0.000000387 38 1 -0.000003118 0.000001400 0.000000127 39 1 -0.000003483 0.000002124 -0.000000223 40 1 -0.000000689 0.000001981 -0.000001063 41 1 -0.000000326 0.000001249 -0.000000702 42 1 0.000001195 -0.000001685 0.000000695 43 1 0.000000104 -0.000001723 0.000001067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003483 RMS 0.000001426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000040 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 22 DE= -2.77D-11 DEPred=-2.11D-12 R= 1.32D+01 Trust test= 1.32D+01 RLast= 1.64D-05 DXMaxT set to 1.91D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00248 0.00581 0.00685 0.00962 0.01144 Eigenvalues --- 0.01243 0.01522 0.01585 0.01638 0.01791 Eigenvalues --- 0.01804 0.01828 0.01982 0.02041 0.02047 Eigenvalues --- 0.02062 0.02120 0.02127 0.02138 0.02170 Eigenvalues --- 0.02172 0.02191 0.02206 0.02212 0.02230 Eigenvalues --- 0.02249 0.02277 0.02355 0.02407 0.02443 Eigenvalues --- 0.02461 0.02478 0.03575 0.04519 0.05245 Eigenvalues --- 0.05449 0.05600 0.06601 0.07041 0.07498 Eigenvalues --- 0.08516 0.08565 0.09239 0.12663 0.13371 Eigenvalues --- 0.15270 0.15463 0.15855 0.15984 0.16001 Eigenvalues --- 0.16004 0.16005 0.16029 0.16037 0.16151 Eigenvalues --- 0.16390 0.17496 0.20350 0.21700 0.22120 Eigenvalues --- 0.22941 0.23159 0.23378 0.23649 0.23934 Eigenvalues --- 0.24043 0.24192 0.24673 0.24960 0.24982 Eigenvalues --- 0.25024 0.25125 0.25782 0.26083 0.26189 Eigenvalues --- 0.26747 0.30877 0.32192 0.34026 0.34125 Eigenvalues --- 0.34262 0.34652 0.34858 0.35030 0.35104 Eigenvalues --- 0.35144 0.35186 0.35279 0.35471 0.35656 Eigenvalues --- 0.35869 0.36320 0.36906 0.37731 0.39667 Eigenvalues --- 0.40417 0.41426 0.41619 0.41750 0.42306 Eigenvalues --- 0.43370 0.43753 0.44512 0.45049 0.45357 Eigenvalues --- 0.45717 0.46442 0.46677 0.46771 0.48767 Eigenvalues --- 0.48872 0.50916 0.51139 0.51592 0.52152 Eigenvalues --- 0.53093 0.54215 0.54684 0.55207 0.56159 Eigenvalues --- 0.59047 0.65762 1.22477 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.99042691D-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= 2.48064844D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000338 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 3.37592 -0.00000 0.00000 -0.00000 -0.00000 3.37592 R2 3.19162 -0.00000 0.00000 -0.00000 -0.00000 3.19162 R3 2.55286 0.00000 0.00000 0.00000 0.00000 2.55286 R4 2.59582 -0.00000 0.00000 0.00000 0.00000 2.59582 R5 1.82747 0.00000 0.00000 -0.00000 -0.00000 1.82747 R6 2.67647 0.00000 0.00000 0.00000 0.00000 2.67647 R7 2.57144 0.00000 0.00000 0.00000 0.00000 2.57144 R8 2.49920 0.00000 0.00000 -0.00000 -0.00000 2.49920 R9 2.57350 0.00000 0.00000 -0.00000 -0.00000 2.57350 R10 2.50388 -0.00000 0.00000 0.00000 0.00000 2.50388 R11 2.55146 -0.00000 0.00000 0.00000 0.00000 2.55146 R12 2.72711 0.00000 0.00000 0.00000 0.00000 2.72711 R13 2.54033 -0.00000 0.00000 -0.00000 -0.00000 2.54033 R14 2.53719 -0.00000 0.00000 -0.00000 -0.00000 2.53719 R15 2.20885 -0.00000 0.00000 -0.00000 -0.00000 2.20885 R16 2.04359 0.00000 0.00000 -0.00000 -0.00000 2.04359 R17 2.04127 -0.00000 0.00000 -0.00000 -0.00000 2.04127 R18 2.93083 0.00000 0.00000 0.00000 0.00000 2.93083 R19 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R20 2.06502 -0.00000 0.00000 -0.00000 -0.00000 2.06502 R21 2.94892 -0.00000 0.00000 -0.00000 -0.00000 2.94892 R22 2.79117 -0.00000 0.00000 0.00000 0.00000 2.79117 R23 2.63835 0.00000 0.00000 0.00000 0.00000 2.63835 R24 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R25 2.62337 0.00000 0.00000 0.00000 0.00000 2.62337 R26 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R27 2.63840 -0.00000 0.00000 -0.00000 -0.00000 2.63840 R28 2.60857 0.00000 0.00000 0.00000 0.00000 2.60857 R29 2.05827 0.00000 0.00000 -0.00000 -0.00000 2.05827 R30 2.58780 0.00000 0.00000 0.00000 0.00000 2.58780 R31 2.60781 -0.00000 0.00000 -0.00000 -0.00000 2.60781 R32 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R33 2.65165 0.00000 0.00000 0.00000 0.00000 2.65165 R34 2.04394 -0.00000 0.00000 -0.00000 -0.00000 2.04394 R35 2.76895 -0.00000 0.00000 0.00000 0.00000 2.76895 R36 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R37 2.65208 0.00000 0.00000 0.00000 0.00000 2.65208 R38 2.61658 -0.00000 0.00000 -0.00000 -0.00000 2.61658 R39 2.05041 -0.00000 0.00000 -0.00000 -0.00000 2.05041 R40 2.65208 0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04910 0.00000 0.00000 -0.00000 -0.00000 2.04910 R42 2.65338 -0.00000 0.00000 0.00000 0.00000 2.65338 R43 2.69215 0.00000 0.00000 0.00000 0.00000 2.69215 R44 2.61505 0.00000 0.00000 -0.00000 -0.00000 2.61505 R45 2.04960 0.00000 0.00000 -0.00000 -0.00000 2.04960 R46 2.04922 0.00000 0.00000 -0.00000 -0.00000 2.04922 A1 1.54884 -0.00000 0.00000 -0.00000 -0.00000 1.54884 A2 1.89631 -0.00000 0.00000 0.00000 0.00000 1.89631 A3 1.78270 -0.00000 0.00000 -0.00000 -0.00000 1.78270 A4 1.77507 -0.00000 0.00000 -0.00000 -0.00000 1.77507 A5 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A6 2.10592 -0.00000 0.00000 -0.00000 -0.00000 2.10592 A7 2.25373 0.00000 0.00000 0.00000 0.00000 2.25373 A8 1.95265 -0.00000 0.00000 -0.00000 -0.00000 1.95265 A9 2.02156 0.00000 0.00000 0.00000 0.00000 2.02156 A10 2.14704 -0.00000 0.00000 -0.00000 -0.00000 2.14703 A11 2.11454 -0.00000 0.00000 -0.00000 -0.00000 2.11454 A12 1.92951 -0.00000 0.00000 0.00000 0.00000 1.92951 A13 2.21876 -0.00000 0.00000 -0.00000 -0.00000 2.21876 A14 2.13492 0.00000 0.00000 0.00000 0.00000 2.13492 A15 1.94361 0.00000 0.00000 0.00000 0.00000 1.94361 A16 1.88175 -0.00000 0.00000 -0.00000 -0.00000 1.88175 A17 1.91140 -0.00000 0.00000 -0.00000 -0.00000 1.91140 A18 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A19 1.88673 0.00000 0.00000 0.00000 0.00000 1.88673 A20 1.91213 0.00000 0.00000 -0.00000 -0.00000 1.91213 A21 1.81919 0.00000 0.00000 0.00000 0.00000 1.81919 A22 1.94315 0.00000 0.00000 0.00000 0.00000 1.94315 A23 1.95902 -0.00000 0.00000 -0.00000 -0.00000 1.95902 A24 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A25 1.93089 -0.00000 0.00000 -0.00000 -0.00000 1.93089 A26 1.91033 0.00000 0.00000 0.00000 0.00000 1.91033 A27 2.08982 -0.00000 0.00000 -0.00000 -0.00000 2.08982 A28 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A29 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 A30 2.07741 0.00000 0.00000 0.00000 0.00000 2.07741 A31 2.12491 0.00000 0.00000 -0.00000 -0.00000 2.12491 A32 2.07953 -0.00000 0.00000 0.00000 0.00000 2.07953 A33 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 A34 2.08695 -0.00000 0.00000 -0.00000 -0.00000 2.08695 A35 2.12909 0.00000 0.00000 0.00000 0.00000 2.12909 A36 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 A37 2.06993 0.00000 0.00000 -0.00000 -0.00000 2.06993 A38 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A39 2.09897 -0.00000 0.00000 -0.00000 -0.00000 2.09897 A40 2.05433 0.00000 0.00000 0.00000 0.00000 2.05433 A41 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A42 2.13073 0.00000 0.00000 0.00000 0.00000 2.13073 A43 2.23313 -0.00000 0.00000 -0.00000 -0.00000 2.23313 A44 2.04276 0.00000 0.00000 0.00000 0.00000 2.04276 A45 2.00704 0.00000 0.00000 0.00000 0.00000 2.00704 A46 1.96753 0.00000 0.00000 0.00000 0.00000 1.96753 A47 2.18605 -0.00000 0.00000 -0.00000 -0.00000 2.18605 A48 2.12814 0.00000 0.00000 0.00000 0.00000 2.12814 A49 1.95272 0.00000 0.00000 0.00000 0.00000 1.95272 A50 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23219 A52 2.00284 0.00000 0.00000 0.00000 0.00000 2.00284 A53 2.09918 -0.00000 0.00000 0.00000 0.00000 2.09918 A54 2.18114 0.00000 0.00000 -0.00000 -0.00000 2.18114 A55 2.11974 -0.00000 0.00000 -0.00000 -0.00000 2.11974 A56 2.08572 0.00000 0.00000 0.00000 0.00000 2.08572 A57 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A58 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A59 2.10379 -0.00000 0.00000 -0.00000 -0.00000 2.10379 A60 2.07235 0.00000 0.00000 -0.00000 -0.00000 2.07235 A61 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A62 2.10071 -0.00000 0.00000 -0.00000 -0.00000 2.10071 A63 2.09204 -0.00000 0.00000 0.00000 0.00000 2.09204 A64 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A65 2.09394 0.00000 0.00000 0.00000 0.00000 2.09394 A66 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A67 2.09023 0.00000 0.00000 -0.00000 -0.00000 2.09023 A68 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A69 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A70 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A71 2.07642 0.00000 0.00000 -0.00000 -0.00000 2.07642 A72 2.09941 -0.00000 0.00000 -0.00000 -0.00000 2.09941 A73 3.14165 0.00000 0.00000 0.00000 0.00000 3.14165 A74 3.14176 -0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 -0.01464 -0.00000 0.00000 -0.00000 -0.00000 -0.01464 D2 3.06950 -0.00000 0.00000 -0.00000 -0.00000 3.06949 D3 0.00537 0.00000 0.00000 0.00000 0.00000 0.00538 D4 3.13757 0.00000 0.00000 0.00000 0.00000 3.13758 D5 -2.98237 -0.00000 0.00000 -0.00000 -0.00000 -2.98237 D6 -0.93793 -0.00000 0.00000 -0.00000 -0.00000 -0.93793 D7 1.21048 -0.00000 0.00000 -0.00000 -0.00000 1.21048 D8 0.00318 0.00000 0.00000 0.00001 0.00001 0.00319 D9 3.13434 -0.00000 0.00000 -0.00000 -0.00000 3.13434 D10 -0.01168 -0.00000 0.00000 -0.00000 -0.00000 -0.01168 D11 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D12 -0.01326 0.00000 0.00000 0.00001 0.00001 -0.01325 D13 -3.03337 0.00000 0.00000 0.00001 0.00001 -3.03336 D14 0.00625 -0.00000 0.00000 -0.00001 -0.00001 0.00624 D15 -3.12512 -0.00000 0.00000 -0.00000 -0.00000 -3.12513 D16 0.01659 -0.00000 0.00000 -0.00001 -0.00001 0.01658 D17 -3.12867 -0.00000 0.00000 -0.00000 -0.00000 -3.12867 D18 3.02339 -0.00000 0.00000 -0.00000 -0.00000 3.02339 D19 -0.12187 -0.00000 0.00000 -0.00000 -0.00000 -0.12187 D20 1.72678 0.00000 0.00000 0.00000 0.00000 1.72679 D21 -0.39119 0.00000 0.00000 0.00000 0.00000 -0.39118 D22 -2.47056 0.00000 0.00000 0.00000 0.00000 -2.47056 D23 -1.26726 -0.00000 0.00000 -0.00000 -0.00000 -1.26726 D24 2.89796 -0.00000 0.00000 -0.00000 -0.00000 2.89796 D25 0.81858 -0.00000 0.00000 -0.00000 -0.00000 0.81858 D26 0.02003 0.00000 0.00000 0.00000 0.00000 0.02003 D27 -3.06628 0.00000 0.00000 0.00000 0.00000 -3.06627 D28 -0.01622 0.00000 0.00000 0.00000 0.00000 -0.01622 D29 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D30 1.18760 0.00000 0.00000 0.00000 0.00000 1.18760 D31 -0.88714 0.00000 0.00000 0.00000 0.00000 -0.88714 D32 -2.98636 -0.00000 0.00000 0.00000 0.00000 -2.98636 D33 -3.00493 0.00000 0.00000 0.00000 0.00000 -3.00493 D34 1.20351 0.00000 0.00000 0.00000 0.00000 1.20352 D35 -0.89571 -0.00000 0.00000 0.00000 0.00000 -0.89570 D36 -0.91284 0.00000 0.00000 0.00000 0.00000 -0.91283 D37 -2.98758 0.00000 0.00000 0.00000 0.00000 -2.98757 D38 1.19639 -0.00000 0.00000 0.00000 0.00000 1.19639 D39 -0.08376 -0.00000 0.00000 -0.00000 -0.00000 -0.08376 D40 -3.10290 -0.00000 0.00000 -0.00000 -0.00000 -3.10291 D41 1.91151 -0.00000 0.00000 -0.00000 -0.00000 1.91151 D42 -1.10764 -0.00000 0.00000 -0.00000 -0.00000 -1.10764 D43 -2.25979 0.00000 0.00000 -0.00000 -0.00000 -2.25979 D44 1.00425 0.00000 0.00000 -0.00000 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0.00000 -3.12310 D63 -3.12001 0.00000 0.00000 -0.00000 -0.00000 -3.12001 D64 0.05941 -0.00000 0.00000 -0.00000 -0.00000 0.05941 D65 0.05997 -0.00000 0.00000 -0.00000 -0.00000 0.05997 D66 -3.04379 -0.00000 0.00000 -0.00000 -0.00000 -3.04379 D67 -0.02935 0.00000 0.00000 0.00000 0.00000 -0.02935 D68 3.07257 0.00000 0.00000 0.00000 0.00000 3.07257 D69 3.05396 0.00000 0.00000 0.00000 0.00000 3.05396 D70 -0.02431 0.00000 0.00000 0.00000 0.00000 -0.02431 D71 0.03399 -0.00000 0.00000 -0.00000 -0.00000 0.03398 D72 3.11313 0.00000 0.00000 -0.00000 -0.00000 3.11313 D73 -3.08245 -0.00000 0.00000 -0.00000 -0.00000 -3.08245 D74 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D75 0.00484 -0.00000 0.00000 -0.00000 -0.00000 0.00484 D76 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D77 -3.12646 -0.00000 0.00000 -0.00000 -0.00000 -3.12647 D78 0.00882 0.00000 0.00000 0.00000 0.00000 0.00882 D79 -3.08499 0.00000 0.00000 0.00000 0.00000 -3.08499 D80 0.05361 0.00000 0.00000 -0.00000 -0.00000 0.05361 D81 0.06324 -0.00000 0.00000 -0.00000 -0.00000 0.06324 D82 -3.08134 -0.00000 0.00000 -0.00000 -0.00000 -3.08134 D83 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 D84 0.00436 0.00000 0.00000 -0.00000 -0.00000 0.00436 D85 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D86 -3.13426 0.00000 0.00000 0.00000 0.00000 -3.13426 D87 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D88 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D89 -0.00174 -0.00000 0.00000 -0.00000 -0.00000 -0.00174 D90 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14016 0.00000 0.00000 -0.00000 -0.00000 -3.14016 D93 3.13536 -0.00000 0.00000 -0.00000 -0.00000 3.13536 D94 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D95 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 -3.14048 0.00000 0.00000 -0.00000 -0.00000 -3.14048 D97 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D98 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D99 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D100 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D101 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D102 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D103 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D104 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D105 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 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=-6.268051D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175383 5.357456 7.775085 2 9 0 0.039505 7.367940 1.070100 3 9 0 2.828782 10.167545 4.825058 4 8 0 2.568968 5.935574 5.052155 5 1 0 1.619452 5.752291 5.047711 6 7 0 4.946518 6.168234 1.652417 7 7 0 4.799208 8.214830 2.636264 8 7 0 4.641299 7.222422 3.555392 9 7 0 1.772764 7.738474 8.786586 10 7 0 0.083650 9.096943 16.079892 11 6 0 4.982184 7.522213 1.521624 12 6 0 4.720403 6.019701 2.946971 13 6 0 4.279303 7.531843 4.917681 14 6 0 2.759632 7.335085 5.156989 15 6 0 1.972476 8.099967 4.047709 16 6 0 1.290979 7.382821 3.062564 17 6 0 0.697458 8.074199 2.015229 18 6 0 0.724912 9.468054 1.939454 19 6 0 1.427109 10.160486 2.905348 20 6 0 2.045896 9.487014 3.924567 21 6 0 2.370126 7.854616 6.483628 22 6 0 2.086174 7.135509 7.626712 23 6 0 1.806096 5.513091 9.415787 24 6 0 1.626136 6.854439 9.786396 25 6 0 1.295639 7.315350 11.137445 26 6 0 1.202727 6.420557 12.213811 27 6 0 0.890930 6.872820 13.484814 28 6 0 0.665585 8.240912 13.701912 29 6 0 0.757219 9.145049 12.631557 30 6 0 1.069626 8.681523 11.365653 31 6 0 0.345840 8.711092 15.008146 32 1 0 5.157576 8.018524 0.576963 33 1 0 4.610906 5.090798 3.487314 34 1 0 1.257021 6.300158 3.066431 35 1 0 0.163782 9.958141 1.144924 36 1 0 2.317268 8.932576 6.595163 37 1 0 1.725599 4.634464 10.041413 38 1 0 1.379399 5.360239 12.066136 39 1 0 0.821939 6.176156 14.312875 40 1 0 0.582814 10.201896 12.801906 41 1 0 1.143017 9.372311 10.532974 42 1 0 4.564841 8.563921 5.111882 43 1 0 4.818858 6.868763 5.598363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318527 0.000000 3 F 5.680365 5.451382 0.000000 4 O 2.811313 4.930174 4.246017 0.000000 5 H 2.811321 4.574707 4.583287 0.967053 0.000000 6 N 6.769314 5.084994 5.526748 4.155128 4.771833 7 N 6.438674 5.081818 3.533624 4.000688 4.689352 8 N 5.231123 5.232052 3.683887 2.861963 3.676936 9 N 2.618106 7.917426 4.765424 4.222602 4.236462 10 N 9.344994 15.109111 11.634140 11.738059 11.629893 11 C 7.188191 4.965658 4.748431 4.561325 5.184002 12 C 5.497852 5.220268 4.930522 3.011237 3.755064 13 C 4.161634 5.727707 3.009903 2.343375 3.202892 14 C 3.332686 4.909463 2.852681 1.416325 1.953763 15 C 4.632048 3.624693 2.369053 2.459535 2.576084 16 C 5.205010 2.352939 3.636745 2.772409 2.589851 17 C 6.537653 1.350916 4.101192 4.159229 3.929030 18 C 7.283919 2.374035 3.638992 5.056468 4.926292 19 C 6.880650 3.618273 2.376978 4.874680 4.904987 20 C 5.647699 4.082164 1.373651 3.762683 3.923195 21 C 2.818083 5.913961 2.882856 2.402368 2.654267 22 C 1.786461 6.872556 4.194517 2.881193 2.963505 23 C 1.688933 8.729936 6.616995 4.449915 4.378600 24 C 2.566710 8.874395 6.085877 4.913887 4.865173 25 C 3.989080 10.145544 7.094488 6.368351 6.295464 26 C 4.666747 11.244239 8.442609 7.306925 7.209247 27 C 6.045423 12.453722 9.465825 8.648929 8.542309 28 C 6.761736 12.677410 9.337551 9.151816 9.055291 29 C 6.319997 11.719237 8.141148 8.427960 8.352783 30 C 5.016403 10.430008 6.934138 7.046171 6.985636 31 C 8.179930 14.005963 10.582132 10.572017 10.468374 32 H 8.233330 5.182770 5.299801 5.573771 6.135285 33 H 4.938406 5.650310 5.544266 2.707745 3.438198 34 H 4.889121 2.570572 4.529888 2.407743 2.087339 35 H 8.316963 2.594260 4.548567 6.101837 5.919450 36 H 3.767470 6.177589 2.218122 3.380274 3.604964 37 H 2.421005 9.528864 7.683902 5.224639 5.118385 38 H 4.364254 11.257840 8.811589 7.137367 7.033464 39 H 6.726424 13.319296 10.487005 9.427138 9.309080 40 H 7.160573 12.081464 8.287078 9.066695 9.000064 41 H 4.979035 9.735565 6.004540 6.624490 6.589358 42 H 4.804537 6.184257 2.380710 3.300800 4.072431 43 H 3.743010 6.602769 3.929423 2.496235 3.433063 6 7 8 9 10 6 N 0.000000 7 N 2.275568 0.000000 8 N 2.196767 1.361839 0.000000 9 N 7.964593 6.871153 5.988338 0.000000 10 N 15.504091 14.273953 13.459164 7.608604 0.000000 11 C 1.360749 1.324998 2.083816 7.945239 15.440809 12 C 1.322521 2.218409 1.350174 6.763420 14.263327 13 C 3.600910 2.437547 1.443126 4.614528 12.026970 14 C 4.292556 3.359743 2.473555 3.782937 11.383094 15 C 4.279479 3.161612 2.852206 4.756839 12.220272 16 C 4.102036 3.630653 3.390170 5.755262 13.185093 17 C 4.671065 4.150881 4.318739 6.864421 14.115152 18 C 5.365926 4.319260 4.795019 7.139514 14.159835 19 C 5.467555 3.902440 4.402931 6.369818 13.285504 20 C 4.958888 3.295285 3.464215 5.174091 12.318867 21 C 5.729073 4.564252 3.759316 2.382005 9.942818 22 C 6.693981 5.781873 4.807480 1.344285 8.905817 23 C 8.400082 7.887968 6.730855 2.312863 7.760227 24 C 8.812345 7.939989 6.931957 1.342623 6.856835 25 C 10.227929 9.238730 8.287919 2.435820 5.391732 26 C 11.208153 10.386698 9.350668 3.715874 4.833420 27 C 12.527963 11.608904 10.619836 4.858017 3.511817 28 C 12.954254 11.812539 10.945113 5.063469 2.593497 29 C 12.122424 10.821685 10.057800 4.218244 3.513833 30 C 10.756109 9.504200 8.711257 2.834666 4.834125 31 C 14.352974 13.158351 12.322040 6.456772 1.168873 32 H 2.150517 2.099449 3.125918 8.884441 16.347738 33 H 2.154148 3.243350 2.132927 6.568677 13.968474 34 H 3.953382 4.049457 3.541609 5.920720 13.362222 35 H 6.123358 5.172080 5.774312 8.118543 14.959991 36 H 6.243819 4.727374 4.191176 2.554349 9.745571 37 H 9.116031 8.780792 7.567516 3.348386 7.685893 38 H 11.037333 10.429106 9.302713 4.070157 5.634906 39 H 13.315383 12.502724 11.463230 5.821063 3.492623 40 H 12.634218 11.183322 10.528371 4.858727 3.495036 41 H 10.178262 8.778697 8.096089 2.473029 5.653882 42 H 4.225268 2.511070 2.056241 4.688338 11.860119 43 H 4.009680 3.253661 2.080945 4.494424 11.715350 11 12 13 14 15 11 C 0.000000 12 C 2.087507 0.000000 13 C 3.468045 2.522863 0.000000 14 C 4.265047 3.234043 1.550929 0.000000 15 C 3.971555 3.618043 2.530033 1.560500 0.000000 16 C 4.002365 3.692208 3.520475 2.558483 1.396155 17 C 4.348242 4.612287 4.641981 3.830079 2.399440 18 C 4.699494 5.373097 5.025181 4.363733 2.805854 19 C 4.638290 5.290899 4.369698 3.850765 2.418296 20 C 4.272747 4.486751 3.130028 2.580519 1.394437 21 C 5.617368 4.625867 2.490247 1.477023 2.480327 22 C 6.768199 5.484903 3.507954 2.567666 3.708418 23 C 8.743107 7.113045 5.515893 4.729298 5.961197 24 C 8.945135 7.553079 5.585925 4.790328 5.882501 25 C 10.300360 8.971709 6.901781 6.157071 7.165059 26 C 11.393894 9.920134 7.995861 7.284165 8.372464 27 C 12.660094 11.244501 9.236404 8.547421 9.577817 28 C 12.942526 11.706582 9.524939 8.844279 9.743277 29 C 11.996439 10.920889 8.631999 7.947000 8.732210 30 C 10.656314 9.554458 7.293843 6.573928 7.396327 31 C 14.310674 13.109245 10.894046 10.235482 11.097323 32 H 1.081421 3.131031 4.455340 5.214773 4.711431 33 H 3.148582 1.080195 2.848615 3.354378 4.041095 34 H 4.213869 3.476771 3.752114 2.774770 2.171197 35 H 5.412268 6.286611 6.087539 5.451194 3.892345 36 H 5.901839 5.250638 2.936934 2.194541 2.702154 37 H 9.567196 7.824246 6.416295 5.676282 6.927852 38 H 11.350811 9.734287 8.014095 7.317197 8.494293 39 H 13.517974 12.016916 10.102521 9.430166 10.507065 40 H 12.400804 11.477375 9.107921 8.449965 9.109623 41 H 9.968274 9.032448 6.689928 5.972014 6.660745 42 H 3.761553 3.344262 1.088315 2.184227 2.840435 43 H 4.132006 2.785764 1.092759 2.157006 3.467316 16 17 18 19 20 16 C 0.000000 17 C 1.388230 0.000000 18 C 2.435160 1.396183 0.000000 19 C 2.785439 2.382708 1.380396 0.000000 20 C 2.395950 2.731283 2.384540 1.369405 0.000000 21 C 3.618125 4.776256 5.095039 4.360092 3.052645 22 C 4.639498 5.856485 6.295927 5.645895 4.386009 23 C 6.642641 7.909274 8.526796 8.007979 6.782556 24 C 6.752883 7.920940 8.319716 7.636647 6.439541 25 C 8.075164 9.173249 9.463767 8.710884 7.569981 26 C 9.202123 10.344125 10.727440 10.034187 8.878382 27 C 10.442386 11.533955 11.834616 11.091498 9.978290 28 C 10.692201 11.687916 11.826445 10.992291 9.952613 29 C 9.744536 10.670366 10.697030 9.801990 8.808479 30 C 8.406956 9.377515 9.465236 8.596039 7.547959 31 C 12.056306 13.013268 13.096083 12.237140 11.240016 32 H 4.640356 4.686615 4.858603 4.891397 4.800570 33 H 4.056562 5.136418 6.054518 6.014731 5.108540 34 H 1.083202 2.136670 3.404230 3.867430 3.393343 35 H 3.402968 2.142773 1.089188 2.176243 3.389798 36 H 3.991775 4.933193 4.949541 3.989346 2.741008 37 H 7.513101 8.792524 9.487186 9.030472 7.814450 38 H 9.228378 10.433185 10.947702 10.342373 9.152029 39 H 11.324555 12.443881 12.804201 12.098463 10.971636 40 H 10.163832 10.995120 10.888140 9.932594 9.025454 41 H 7.732205 8.627607 8.604218 7.673500 6.670786 42 H 4.038920 4.978527 5.062293 4.154898 2.933752 43 H 4.374981 5.592661 6.074892 5.439828 4.164870 21 22 23 24 25 21 C 0.000000 22 C 1.379994 0.000000 23 C 3.794526 2.431352 0.000000 24 C 3.530177 2.225954 1.403193 0.000000 25 C 4.806594 3.603129 2.544172 1.465265 0.000000 26 C 6.021159 4.725793 3.002747 2.501974 1.402802 27 C 7.222780 5.984561 4.386727 3.770830 2.422760 28 C 7.426864 6.336249 5.206980 4.263359 2.798236 29 C 6.485655 5.554534 4.963108 3.754578 2.422822 30 C 5.119497 4.171716 3.792537 2.478305 1.403421 31 C 8.803334 7.745760 6.605607 5.687969 4.222859 32 H 6.533409 7.740296 9.779286 9.931758 11.266445 33 H 4.651631 5.262102 6.572068 7.190112 8.629260 34 H 3.915683 4.709720 6.421470 6.752881 8.134702 35 H 6.147726 7.326419 9.532200 9.297660 10.397880 36 H 1.085004 2.084934 4.462073 3.870437 4.928638 37 H 4.841758 3.495142 1.081606 2.236787 2.928020 38 H 6.194179 4.833177 2.688826 2.736919 2.166089 39 H 8.155442 6.871931 5.038819 4.647130 3.406687 40 H 6.973153 6.200441 5.911609 4.624640 3.407448 41 H 4.495153 3.786712 4.072022 2.670292 2.149364 42 H 2.683575 3.809005 5.953305 5.780086 6.968071 43 H 2.784220 3.413636 5.048495 5.266241 6.579812 26 27 28 29 30 26 C 0.000000 27 C 1.384632 0.000000 28 C 2.411775 1.403420 0.000000 29 C 2.792104 2.430834 1.404108 0.000000 30 C 2.418482 2.791806 2.411533 1.383823 0.000000 31 C 3.713369 2.448858 1.424624 2.450658 3.713824 32 H 12.393973 13.642930 13.874139 12.881981 11.556243 33 H 9.462330 10.814981 11.394156 10.719376 9.354261 34 H 9.148334 10.440530 10.827270 9.991739 8.636151 35 H 11.666798 12.740519 12.683794 11.530656 10.339904 36 H 6.254730 7.331052 7.328870 6.238345 4.937329 37 H 2.860566 4.190933 5.246842 5.290745 4.308434 38 H 1.085033 2.130528 3.388742 3.877061 3.408455 39 H 2.147278 1.084337 2.158921 3.412528 3.876124 40 H 3.876683 3.412338 2.159240 1.084602 2.147404 41 H 3.397298 3.876127 3.398554 2.145819 1.084402 42 H 8.144644 9.298572 9.439129 8.448740 7.165195 43 H 7.552578 8.810490 9.208690 8.434702 7.113682 31 32 33 34 35 31 C 0.000000 32 H 15.227984 0.000000 33 H 12.807298 4.164202 0.000000 34 H 12.216685 4.936047 3.590019 0.000000 35 H 13.920387 5.387269 6.996766 4.274132 0.000000 36 H 8.643718 6.717259 5.447821 4.528322 5.949318 37 H 6.571991 10.621024 7.175614 7.186409 10.484671 38 H 4.577323 12.383142 9.171227 9.049481 11.911813 39 H 2.671324 14.521273 11.520723 11.255540 13.716105 40 H 2.673227 13.234229 11.362679 10.509881 11.667058 41 H 4.593459 10.819962 8.944212 8.074676 9.457144 42 H 10.759074 4.605897 3.834570 4.500018 6.086865 43 H 10.580457 5.162475 2.767839 4.406889 7.144726 36 37 38 39 40 36 H 0.000000 37 H 5.540801 0.000000 38 H 6.600965 2.178556 0.000000 39 H 8.330483 4.630206 2.454449 0.000000 40 H 6.568346 6.318432 4.961608 4.306599 0.000000 41 H 4.132625 4.798773 4.301533 4.960459 2.479938 42 H 2.718017 6.913913 8.292904 10.216116 8.813398 43 H 3.392769 5.856708 7.479144 9.612377 8.996937 41 42 43 41 H 0.000000 42 H 6.461472 0.000000 43 H 6.643037 1.781782 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): 0.3450101 0.0570259 0.0542941 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 2809.4476993399 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-20331.chk" B after Tr= -0.000002 0.000001 -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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1644. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1906 40. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2679 595. Error on total polarization charges = 0.00977 SCF Done: E(RM06L) = -1754.61756848 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0065 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 -0.000001293 0.000000158 0.000000451 2 9 0.000001991 0.000000091 -0.000000741 3 9 0.000002128 -0.000000877 -0.000000327 4 8 -0.000000195 -0.000000616 0.000000331 5 1 -0.000000393 -0.000000032 0.000000104 6 7 0.000000727 -0.000002477 0.000001197 7 7 0.000000861 -0.000002272 0.000000641 8 7 0.000001621 -0.000002032 0.000001079 9 7 -0.000000510 0.000000606 -0.000000212 10 7 -0.000002499 0.000002867 -0.000001036 11 6 0.000002864 -0.000002608 0.000001183 12 6 0.000000289 -0.000002130 0.000001212 13 6 0.000000710 -0.000001563 0.000000864 14 6 0.000000525 -0.000000577 0.000000245 15 6 0.000001310 -0.000000371 -0.000000228 16 6 0.000001328 -0.000000220 -0.000000226 17 6 0.000002070 -0.000000045 -0.000000606 18 6 0.000002897 -0.000000057 -0.000000840 19 6 0.000002857 -0.000000566 -0.000000759 20 6 0.000002249 -0.000000389 -0.000000290 21 6 0.000000319 -0.000000177 -0.000000023 22 6 -0.000000698 0.000000197 0.000000012 23 6 -0.000002308 0.000000609 0.000000255 24 6 -0.000001343 0.000000856 0.000000044 25 6 -0.000001687 0.000001308 -0.000000266 26 6 -0.000002591 0.000001529 -0.000000098 27 6 -0.000002794 0.000001976 -0.000000329 28 6 -0.000002112 0.000002105 -0.000000667 29 6 -0.000001222 0.000001815 -0.000000767 30 6 -0.000001016 0.000001419 -0.000000611 31 6 -0.000002309 0.000002513 -0.000000899 32 1 0.000002560 -0.000002849 0.000001001 33 1 -0.000000139 -0.000002030 0.000001372 34 1 0.000000671 -0.000000220 -0.000000103 35 1 0.000003419 0.000000049 -0.000001166 36 1 0.000000869 -0.000000140 -0.000000178 37 1 -0.000002806 0.000000781 0.000000432 38 1 -0.000003118 0.000001371 0.000000117 39 1 -0.000003483 0.000002118 -0.000000220 40 1 -0.000000687 0.000001985 -0.000001064 41 1 -0.000000321 0.000001253 -0.000000712 42 1 0.000001192 -0.000001632 0.000000679 43 1 0.000000069 -0.000001725 0.000001149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003483 RMS 0.000001432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000479 RMS 0.000000073 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 23 DE= 3.05D-11 DEPred=-6.27D-12 R=-4.86D+00 Trust test=-4.86D+00 RLast= 2.64D-05 DXMaxT set to 9.57D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 ITU= -1 1 0 Eigenvalues --- 0.00247 0.00556 0.00695 0.00962 0.01139 Eigenvalues --- 0.01237 0.01519 0.01583 0.01671 0.01796 Eigenvalues --- 0.01806 0.01829 0.01982 0.02040 0.02045 Eigenvalues --- 0.02058 0.02120 0.02127 0.02137 0.02170 Eigenvalues --- 0.02172 0.02189 0.02206 0.02211 0.02245 Eigenvalues --- 0.02254 0.02284 0.02357 0.02402 0.02447 Eigenvalues --- 0.02458 0.02501 0.03584 0.04508 0.05252 Eigenvalues --- 0.05460 0.05611 0.06598 0.07052 0.07502 Eigenvalues --- 0.08519 0.08566 0.09218 0.12655 0.13389 Eigenvalues --- 0.15266 0.15432 0.15858 0.15984 0.16000 Eigenvalues --- 0.16003 0.16005 0.16030 0.16037 0.16151 Eigenvalues --- 0.16385 0.17517 0.20340 0.21661 0.22118 Eigenvalues --- 0.22922 0.23134 0.23378 0.23642 0.23938 Eigenvalues --- 0.24043 0.24187 0.24676 0.24956 0.24981 Eigenvalues --- 0.25029 0.25126 0.25810 0.26085 0.26206 Eigenvalues --- 0.26749 0.30972 0.32181 0.34010 0.34137 Eigenvalues --- 0.34259 0.34659 0.34858 0.35031 0.35104 Eigenvalues --- 0.35144 0.35186 0.35280 0.35469 0.35658 Eigenvalues --- 0.35864 0.36331 0.36875 0.37723 0.39679 Eigenvalues --- 0.40381 0.41413 0.41601 0.41778 0.42307 Eigenvalues --- 0.43337 0.43774 0.44485 0.45071 0.45363 Eigenvalues --- 0.45734 0.46449 0.46678 0.46799 0.48751 Eigenvalues --- 0.48890 0.50915 0.51145 0.51679 0.52205 Eigenvalues --- 0.53093 0.54195 0.54660 0.55197 0.56153 Eigenvalues --- 0.59022 0.65779 1.22467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.26487137D-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= 2.47480856D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000600 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 3.37592 0.00000 0.00000 0.00000 0.00000 3.37592 R2 3.19162 0.00000 0.00000 0.00000 0.00000 3.19162 R3 2.55286 0.00000 0.00000 -0.00000 -0.00000 2.55286 R4 2.59582 -0.00000 0.00000 0.00000 0.00000 2.59582 R5 1.82747 0.00000 0.00000 -0.00000 -0.00000 1.82747 R6 2.67647 0.00000 0.00000 0.00000 0.00000 2.67647 R7 2.57144 -0.00000 0.00000 -0.00000 -0.00000 2.57144 R8 2.49920 0.00000 0.00000 -0.00000 -0.00000 2.49920 R9 2.57350 0.00000 0.00000 0.00000 0.00000 2.57350 R10 2.50388 0.00000 0.00000 0.00000 0.00000 2.50388 R11 2.55146 -0.00000 0.00000 0.00000 0.00000 2.55146 R12 2.72711 -0.00000 0.00000 -0.00000 -0.00000 2.72711 R13 2.54033 0.00000 0.00000 -0.00000 -0.00000 2.54033 R14 2.53719 0.00000 0.00000 0.00000 0.00000 2.53719 R15 2.20885 0.00000 0.00000 0.00000 0.00000 2.20885 R16 2.04359 0.00000 0.00000 -0.00000 -0.00000 2.04359 R17 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 R18 2.93083 -0.00000 0.00000 -0.00000 -0.00000 2.93083 R19 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R20 2.06502 0.00000 0.00000 0.00000 0.00000 2.06502 R21 2.94892 -0.00000 0.00000 -0.00000 -0.00000 2.94892 R22 2.79117 0.00000 0.00000 0.00000 0.00000 2.79117 R23 2.63835 -0.00000 0.00000 -0.00000 -0.00000 2.63835 R24 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R25 2.62337 0.00000 0.00000 0.00000 0.00000 2.62337 R26 2.04696 0.00000 0.00000 -0.00000 -0.00000 2.04696 R27 2.63840 -0.00000 0.00000 0.00000 0.00000 2.63840 R28 2.60857 -0.00000 0.00000 -0.00000 -0.00000 2.60857 R29 2.05827 0.00000 0.00000 -0.00000 -0.00000 2.05827 R30 2.58780 -0.00000 0.00000 -0.00000 -0.00000 2.58780 R31 2.60781 0.00000 0.00000 0.00000 0.00000 2.60781 R32 2.05036 0.00000 0.00000 -0.00000 -0.00000 2.05036 R33 2.65165 0.00000 0.00000 -0.00000 -0.00000 2.65165 R34 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R35 2.76895 0.00000 0.00000 0.00000 0.00000 2.76895 R36 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R37 2.65208 -0.00000 0.00000 0.00000 0.00000 2.65208 R38 2.61658 0.00000 0.00000 0.00000 0.00000 2.61658 R39 2.05041 0.00000 0.00000 -0.00000 -0.00000 2.05041 R40 2.65208 -0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04910 0.00000 0.00000 -0.00000 -0.00000 2.04910 R42 2.65338 -0.00000 0.00000 -0.00000 -0.00000 2.65338 R43 2.69215 -0.00000 0.00000 -0.00000 -0.00000 2.69215 R44 2.61505 0.00000 0.00000 -0.00000 -0.00000 2.61505 R45 2.04960 0.00000 0.00000 -0.00000 -0.00000 2.04960 R46 2.04922 0.00000 0.00000 -0.00000 -0.00000 2.04922 A1 1.54884 0.00000 0.00000 0.00000 0.00000 1.54884 A2 1.89631 -0.00000 0.00000 0.00000 0.00000 1.89631 A3 1.78270 0.00000 0.00000 0.00000 0.00000 1.78270 A4 1.77507 0.00000 0.00000 0.00000 0.00000 1.77507 A5 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A6 2.10592 0.00000 0.00000 -0.00000 -0.00000 2.10592 A7 2.25373 -0.00000 0.00000 -0.00000 -0.00000 2.25373 A8 1.95265 0.00000 0.00000 0.00000 0.00000 1.95265 A9 2.02156 -0.00000 0.00000 -0.00000 -0.00000 2.02156 A10 2.14703 0.00000 0.00000 0.00000 0.00000 2.14704 A11 2.11454 0.00000 0.00000 0.00000 0.00000 2.11454 A12 1.92951 -0.00000 0.00000 0.00000 0.00000 1.92951 A13 2.21876 0.00000 0.00000 0.00000 0.00000 2.21876 A14 2.13492 0.00000 0.00000 -0.00000 -0.00000 2.13492 A15 1.94361 -0.00000 0.00000 -0.00000 -0.00000 1.94361 A16 1.88175 0.00000 0.00000 0.00000 0.00000 1.88175 A17 1.91140 0.00000 0.00000 0.00000 0.00000 1.91140 A18 1.92821 0.00000 0.00000 -0.00000 -0.00000 1.92821 A19 1.88673 0.00000 0.00000 -0.00000 -0.00000 1.88673 A20 1.91213 -0.00000 0.00000 0.00000 0.00000 1.91213 A21 1.81919 0.00000 0.00000 -0.00000 -0.00000 1.81919 A22 1.94315 -0.00000 0.00000 -0.00000 -0.00000 1.94315 A23 1.95902 0.00000 0.00000 0.00000 0.00000 1.95902 A24 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89905 A25 1.93089 -0.00000 0.00000 0.00000 0.00000 1.93089 A26 1.91033 0.00000 0.00000 -0.00000 -0.00000 1.91033 A27 2.08982 0.00000 0.00000 0.00000 0.00000 2.08982 A28 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A29 2.06499 0.00000 0.00000 0.00000 0.00000 2.06499 A30 2.07741 -0.00000 0.00000 0.00000 0.00000 2.07741 A31 2.12491 0.00000 0.00000 -0.00000 -0.00000 2.12491 A32 2.07953 -0.00000 0.00000 0.00000 0.00000 2.07953 A33 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 A34 2.08695 0.00000 0.00000 -0.00000 -0.00000 2.08695 A35 2.12909 -0.00000 0.00000 -0.00000 -0.00000 2.12909 A36 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 A37 2.06993 0.00000 0.00000 0.00000 0.00000 2.06993 A38 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A39 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A40 2.05433 -0.00000 0.00000 -0.00000 -0.00000 2.05433 A41 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A42 2.13073 -0.00000 0.00000 -0.00000 -0.00000 2.13073 A43 2.23313 0.00000 0.00000 0.00000 0.00000 2.23313 A44 2.04276 -0.00000 0.00000 -0.00000 -0.00000 2.04276 A45 2.00704 -0.00000 0.00000 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2.09360 0.00000 0.00000 -0.00000 -0.00000 2.09360 A65 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A66 2.09564 -0.00000 0.00000 0.00000 0.00000 2.09564 A67 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A68 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A69 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A70 2.10735 -0.00000 0.00000 0.00000 0.00000 2.10735 A71 2.07642 0.00000 0.00000 -0.00000 -0.00000 2.07642 A72 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A73 3.14165 -0.00000 0.00000 -0.00000 -0.00000 3.14165 A74 3.14176 -0.00000 0.00000 0.00000 0.00000 3.14176 D1 -0.01464 0.00000 0.00000 0.00001 0.00001 -0.01463 D2 3.06949 0.00000 0.00000 0.00000 0.00000 3.06950 D3 0.00538 -0.00000 0.00000 -0.00001 -0.00001 0.00537 D4 3.13758 -0.00000 0.00000 -0.00000 -0.00000 3.13757 D5 -2.98237 0.00000 0.00000 0.00000 0.00000 -2.98237 D6 -0.93793 -0.00000 0.00000 -0.00000 -0.00000 -0.93793 D7 1.21048 0.00000 0.00000 -0.00000 -0.00000 1.21048 D8 0.00319 -0.00000 0.00000 -0.00001 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-3.12001 D64 0.05941 0.00000 0.00000 -0.00000 -0.00000 0.05941 D65 0.05997 -0.00000 0.00000 0.00000 0.00000 0.05997 D66 -3.04379 0.00000 0.00000 0.00000 0.00000 -3.04379 D67 -0.02935 -0.00000 0.00000 -0.00000 -0.00000 -0.02935 D68 3.07257 -0.00000 0.00000 -0.00000 -0.00000 3.07257 D69 3.05396 -0.00000 0.00000 0.00000 0.00000 3.05396 D70 -0.02431 0.00000 0.00000 0.00000 0.00000 -0.02431 D71 0.03398 0.00000 0.00000 0.00000 0.00000 0.03399 D72 3.11313 -0.00000 0.00000 -0.00000 -0.00000 3.11312 D73 -3.08245 0.00000 0.00000 0.00000 0.00000 -3.08245 D74 -0.00331 0.00000 0.00000 -0.00000 -0.00000 -0.00331 D75 0.00484 0.00000 0.00000 0.00001 0.00001 0.00485 D76 3.14012 0.00000 0.00000 0.00000 0.00000 3.14013 D77 -3.12647 0.00000 0.00000 0.00000 0.00000 -3.12646 D78 0.00882 -0.00000 0.00000 -0.00000 -0.00000 0.00882 D79 -3.08499 -0.00000 0.00000 -0.00000 -0.00000 -3.08499 D80 0.05361 -0.00000 0.00000 -0.00000 -0.00000 0.05361 D81 0.06324 0.00000 0.00000 -0.00000 -0.00000 0.06324 D82 -3.08134 0.00000 0.00000 -0.00000 -0.00000 -3.08134 D83 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 D84 0.00436 -0.00000 0.00000 -0.00000 -0.00000 0.00436 D85 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D86 -3.13426 -0.00000 0.00000 -0.00000 -0.00000 -3.13426 D87 -3.14041 -0.00000 0.00000 -0.00000 -0.00000 -3.14041 D88 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D89 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 D90 3.14023 0.00000 0.00000 0.00000 0.00000 3.14023 D91 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14016 0.00000 0.00000 -0.00000 -0.00000 -3.14016 D93 3.13536 0.00000 0.00000 0.00000 0.00000 3.13536 D94 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D95 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D96 -3.14048 0.00000 0.00000 -0.00000 -0.00000 -3.14048 D97 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D99 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D100 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D101 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D102 -0.00121 -0.00000 0.00000 0.00000 0.00000 -0.00121 D103 0.00083 0.00000 0.00000 -0.00000 -0.00000 0.00083 D104 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D105 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.965319D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175398 5.357457 7.775088 2 9 0 0.039502 7.367945 1.070099 3 9 0 2.828779 10.167547 4.825060 4 8 0 2.568968 5.935576 5.052151 5 1 0 1.619453 5.752292 5.047706 6 7 0 4.946522 6.168224 1.652424 7 7 0 4.799201 8.214824 2.636259 8 7 0 4.641297 7.222421 3.555393 9 7 0 1.772765 7.738473 8.786586 10 7 0 0.083646 9.096941 16.079891 11 6 0 4.982195 7.522202 1.521625 12 6 0 4.720399 6.019697 2.946977 13 6 0 4.279300 7.531849 4.917679 14 6 0 2.759630 7.335088 5.156987 15 6 0 1.972473 8.099970 4.047709 16 6 0 1.290977 7.382825 3.062562 17 6 0 0.697456 8.074204 2.015228 18 6 0 0.724910 9.468059 1.939454 19 6 0 1.427107 10.160489 2.905349 20 6 0 2.045894 9.487017 3.924568 21 6 0 2.370123 7.854616 6.483627 22 6 0 2.086176 7.135508 7.626712 23 6 0 1.806102 5.513090 9.415787 24 6 0 1.626140 6.854438 9.786396 25 6 0 1.295641 7.315349 11.137445 26 6 0 1.202728 6.420556 12.213812 27 6 0 0.890930 6.872818 13.484814 28 6 0 0.665584 8.240910 13.701911 29 6 0 0.757219 9.145048 12.631557 30 6 0 1.069628 8.681522 11.365653 31 6 0 0.345837 8.711090 15.008145 32 1 0 5.157591 8.018508 0.576962 33 1 0 4.610900 5.090797 3.487324 34 1 0 1.257019 6.300161 3.066429 35 1 0 0.163780 9.958146 1.144925 36 1 0 2.317260 8.932576 6.595162 37 1 0 1.725606 4.634463 10.041414 38 1 0 1.379401 5.360238 12.066136 39 1 0 0.821937 6.176154 14.312875 40 1 0 0.582813 10.201895 12.801906 41 1 0 1.143020 9.372310 10.532974 42 1 0 4.564835 8.563928 5.111875 43 1 0 4.818856 6.868774 5.598366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318537 0.000000 3 F 5.680365 5.451382 0.000000 4 O 2.811318 4.930174 4.246016 0.000000 5 H 2.811331 4.574706 4.583287 0.967053 0.000000 6 N 6.769305 5.085004 5.526757 4.155121 4.771826 7 N 6.438669 5.081810 3.533629 4.000680 4.689343 8 N 5.231116 5.232053 3.683890 2.861957 3.676930 9 N 2.618106 7.917428 4.765423 4.222604 4.236466 10 N 9.344994 15.109111 11.634138 11.738062 11.629896 11 C 7.188187 4.965670 4.748445 4.561322 5.184000 12 C 5.497840 5.220272 4.930525 3.011227 3.755054 13 C 4.161631 5.727707 3.009900 2.343374 3.202892 14 C 3.332687 4.909463 2.852680 1.416325 1.953763 15 C 4.632053 3.624693 2.369052 2.459535 2.576084 16 C 5.205018 2.352939 3.636745 2.772409 2.589851 17 C 6.537661 1.350916 4.101193 4.159229 3.929030 18 C 7.283926 2.374035 3.638993 5.056468 4.926293 19 C 6.880655 3.618272 2.376978 4.874679 4.904987 20 C 5.647703 4.082164 1.373651 3.762683 3.923195 21 C 2.818084 5.913960 2.882856 2.402369 2.654268 22 C 1.786461 6.872559 4.194517 2.881196 2.963510 23 C 1.688934 8.729942 6.616995 4.449920 4.378606 24 C 2.566710 8.874399 6.085876 4.913890 4.865178 25 C 3.989080 10.145547 7.094487 6.368355 6.295469 26 C 4.666748 11.244242 8.442608 7.306929 7.209252 27 C 6.045424 12.453723 9.465825 8.648933 8.542313 28 C 6.761737 12.677411 9.337550 9.151820 9.055295 29 C 6.319998 11.719238 8.141146 8.427962 8.352786 30 C 5.016403 10.430009 6.934136 7.046173 6.985640 31 C 8.179930 14.005963 10.582131 10.572020 10.468378 32 H 8.233328 5.182783 5.299817 5.573768 6.135284 33 H 4.938390 5.650315 5.544266 2.707733 3.438185 34 H 4.889129 2.570572 4.529888 2.407743 2.087338 35 H 8.316972 2.594260 4.548567 6.101837 5.919451 36 H 3.767470 6.177586 2.218122 3.380274 3.604964 37 H 2.421005 9.528870 7.683902 5.224643 5.118391 38 H 4.364254 11.257844 8.811589 7.137372 7.033469 39 H 6.726424 13.319298 10.487005 9.427142 9.309084 40 H 7.160573 12.081464 8.287075 9.066697 9.000067 41 H 4.979035 9.735566 6.004538 6.624492 6.589362 42 H 4.804537 6.184251 2.380703 3.300801 4.072430 43 H 3.743003 6.602772 3.929416 2.496238 3.433066 6 7 8 9 10 6 N 0.000000 7 N 2.275568 0.000000 8 N 2.196767 1.361839 0.000000 9 N 7.964590 6.871153 5.988336 0.000000 10 N 15.504088 14.273956 13.459163 7.608604 0.000000 11 C 1.360749 1.324998 2.083816 7.945242 15.440812 12 C 1.322521 2.218409 1.350174 6.763414 14.263321 13 C 3.600910 2.437546 1.443126 4.614526 12.026969 14 C 4.292555 3.359740 2.473554 3.782937 11.383095 15 C 4.279486 3.161609 2.852208 4.756840 12.220271 16 C 4.102043 3.630646 3.390171 5.755263 13.185093 17 C 4.671075 4.150875 4.318741 6.864423 14.115152 18 C 5.365939 4.319256 4.795022 7.139516 14.159834 19 C 5.467567 3.902440 4.402933 6.369819 13.285502 20 C 4.958898 3.295287 3.464218 5.174092 12.318866 21 C 5.729072 4.564253 3.759316 2.382005 9.942818 22 C 6.693977 5.781872 4.807477 1.344285 8.905817 23 C 8.400075 7.887967 6.730852 2.312863 7.760227 24 C 8.812340 7.939989 6.931954 1.342623 6.856835 25 C 10.227925 9.238731 8.287917 2.435820 5.391732 26 C 11.208148 10.386700 9.350666 3.715874 4.833420 27 C 12.527958 11.608906 10.619834 4.858017 3.511816 28 C 12.954251 11.812542 10.945111 5.063469 2.593497 29 C 12.122422 10.821687 10.057799 4.218244 3.513833 30 C 10.756106 9.504202 8.711256 2.834666 4.834125 31 C 14.352970 13.158354 12.322039 6.456772 1.168873 32 H 2.150517 2.099449 3.125918 8.884447 16.347744 33 H 2.154148 3.243350 2.132927 6.568666 13.968463 34 H 3.953384 4.049448 3.541608 5.920721 13.362222 35 H 6.123372 5.172076 5.774315 8.118545 14.959991 36 H 6.243823 4.727379 4.191179 2.554349 9.745570 37 H 9.116023 8.780791 7.567512 3.348386 7.685893 38 H 11.037327 10.429107 9.302712 4.070158 5.634906 39 H 13.315378 12.502726 11.463229 5.821064 3.492623 40 H 12.634216 11.183325 10.528370 4.858727 3.495036 41 H 10.178260 8.778699 8.096086 2.473029 5.653882 42 H 4.225268 2.511070 2.056241 4.688340 11.860124 43 H 4.009680 3.253662 2.080946 4.494418 11.715344 11 12 13 14 15 11 C 0.000000 12 C 2.087507 0.000000 13 C 3.468045 2.522863 0.000000 14 C 4.265051 3.234039 1.550929 0.000000 15 C 3.971566 3.618044 2.530032 1.560500 0.000000 16 C 4.002375 3.692210 3.520475 2.558483 1.396155 17 C 4.348257 4.612291 4.641980 3.830079 2.399440 18 C 4.699512 5.373103 5.025179 4.363733 2.805854 19 C 4.638308 5.290904 4.369695 3.850764 2.418295 20 C 4.272762 4.486755 3.130025 2.580518 1.394437 21 C 5.617373 4.625864 2.490246 1.477023 2.480327 22 C 6.768201 5.484896 3.507953 2.567667 3.708420 23 C 8.743106 7.113036 5.515893 4.729299 5.961199 24 C 8.945136 7.553071 5.585924 4.790329 5.882502 25 C 10.300362 8.971702 6.901781 6.157072 7.165061 26 C 11.393895 9.920127 7.995862 7.284167 8.372465 27 C 12.660096 11.244494 9.236404 8.547422 9.577818 28 C 12.942529 11.706576 9.524938 8.844279 9.743278 29 C 11.996443 10.920883 8.631997 7.946999 8.732209 30 C 10.656317 9.554452 7.293841 6.573928 7.396327 31 C 14.310677 13.109239 10.894046 10.235482 11.097323 32 H 1.081421 3.131031 4.455341 5.214778 4.711443 33 H 3.148582 1.080195 2.848615 3.354373 4.041095 34 H 4.213874 3.476770 3.752115 2.774770 2.171197 35 H 5.412287 6.286617 6.087537 5.451194 3.892345 36 H 5.901848 5.250637 2.936935 2.194540 2.702152 37 H 9.567194 7.824237 6.416295 5.676284 6.927855 38 H 11.350812 9.734280 8.014097 7.317199 8.494295 39 H 13.517976 12.016910 10.102523 9.430168 10.507066 40 H 12.400809 11.477370 9.107919 8.449964 9.109622 41 H 9.968279 9.032442 6.689925 5.972013 6.660744 42 H 3.761552 3.344263 1.088315 2.184227 2.840430 43 H 4.132005 2.785765 1.092759 2.157006 3.467316 16 17 18 19 20 16 C 0.000000 17 C 1.388230 0.000000 18 C 2.435160 1.396183 0.000000 19 C 2.785439 2.382707 1.380396 0.000000 20 C 2.395950 2.731283 2.384540 1.369405 0.000000 21 C 3.618124 4.776256 5.095039 4.360092 3.052645 22 C 4.639500 5.856487 6.295930 5.645896 4.386010 23 C 6.642645 7.909278 8.526800 8.007981 6.782558 24 C 6.752886 7.920943 8.319719 7.636648 6.439542 25 C 8.075166 9.173251 9.463769 8.710885 7.569981 26 C 9.202125 10.344127 10.727442 10.034188 8.878382 27 C 10.442388 11.533957 11.834617 11.091498 9.978290 28 C 10.692202 11.687916 11.826446 10.992291 9.952612 29 C 9.744536 10.670367 10.697030 9.801989 8.808478 30 C 8.406957 9.377516 9.465236 8.596039 7.547958 31 C 12.056306 13.013269 13.096082 12.237139 11.240015 32 H 4.640367 4.686631 4.858625 4.891419 4.800587 33 H 4.056563 5.136422 6.054522 6.014733 5.108541 34 H 1.083202 2.136670 3.404230 3.867429 3.393342 35 H 3.402968 2.142773 1.089188 2.176243 3.389798 36 H 3.991772 4.933190 4.949538 3.989343 2.741006 37 H 7.513106 8.792529 9.487190 9.030475 7.814452 38 H 9.228381 10.433188 10.947705 10.342374 9.152030 39 H 11.324557 12.443883 12.804202 12.098463 10.971637 40 H 10.163831 10.995119 10.888139 9.932592 9.025452 41 H 7.732205 8.627608 8.604218 7.673500 6.670785 42 H 4.038915 4.978521 5.062284 4.154888 2.933744 43 H 4.374984 5.592663 6.074892 5.439825 4.164867 21 22 23 24 25 21 C 0.000000 22 C 1.379995 0.000000 23 C 3.794527 2.431353 0.000000 24 C 3.530178 2.225954 1.403193 0.000000 25 C 4.806594 3.603129 2.544172 1.465265 0.000000 26 C 6.021159 4.725794 3.002748 2.501975 1.402802 27 C 7.222781 5.984562 4.386727 3.770831 2.422760 28 C 7.426864 6.336249 5.206980 4.263359 2.798236 29 C 6.485655 5.554534 4.963109 3.754578 2.422822 30 C 5.119497 4.171716 3.792537 2.478305 1.403421 31 C 8.803334 7.745760 6.605607 5.687969 4.222859 32 H 6.533416 7.740300 9.779286 9.931761 11.266450 33 H 4.651624 5.262091 6.572054 7.190099 8.629248 34 H 3.915683 4.709722 6.421474 6.752884 8.134704 35 H 6.147725 7.326422 9.532204 9.297663 10.397882 36 H 1.085004 2.084934 4.462074 3.870437 4.928637 37 H 4.841759 3.495143 1.081606 2.236787 2.928020 38 H 6.194180 4.833178 2.688826 2.736919 2.166090 39 H 8.155443 6.871931 5.038819 4.647130 3.406687 40 H 6.973152 6.200441 5.911609 4.624640 3.407447 41 H 4.495152 3.786712 4.072022 2.670292 2.149364 42 H 2.683577 3.809007 5.953309 5.780090 6.968075 43 H 2.784217 3.413630 5.048492 5.266236 6.579807 26 27 28 29 30 26 C 0.000000 27 C 1.384632 0.000000 28 C 2.411775 1.403420 0.000000 29 C 2.792104 2.430834 1.404108 0.000000 30 C 2.418482 2.791806 2.411533 1.383823 0.000000 31 C 3.713369 2.448858 1.424624 2.450658 3.713824 32 H 12.393977 13.642934 13.874145 12.881988 11.556249 33 H 9.462318 10.814970 11.394144 10.719365 9.354249 34 H 9.148336 10.440532 10.827271 9.991739 8.636152 35 H 11.666800 12.740520 12.683794 11.530656 10.339905 36 H 6.254731 7.331052 7.328870 6.238344 4.937328 37 H 2.860566 4.190933 5.246842 5.290746 4.308434 38 H 1.085033 2.130528 3.388742 3.877061 3.408455 39 H 2.147278 1.084337 2.158921 3.412528 3.876124 40 H 3.876683 3.412338 2.159240 1.084602 2.147404 41 H 3.397297 3.876127 3.398554 2.145819 1.084402 42 H 8.144649 9.298577 9.439133 8.448743 7.165197 43 H 7.552575 8.810487 9.208685 8.434695 7.113675 31 32 33 34 35 31 C 0.000000 32 H 15.227990 0.000000 33 H 12.807286 4.164202 0.000000 34 H 12.216686 4.936053 3.590018 0.000000 35 H 13.920387 5.387292 6.996771 4.274132 0.000000 36 H 8.643717 6.717271 5.447817 4.528319 5.949315 37 H 6.571991 10.621023 7.175601 7.186414 10.484675 38 H 4.577323 12.383143 9.171215 9.049484 11.911816 39 H 2.671324 14.521276 11.520711 11.255542 13.716106 40 H 2.673227 13.234237 11.362668 10.509881 11.667057 41 H 4.593459 10.819969 8.944201 8.074676 9.457145 42 H 10.759078 4.605896 3.834570 4.500015 6.086856 43 H 10.580452 5.162473 2.767842 4.406894 7.144725 36 37 38 39 40 36 H 0.000000 37 H 5.540802 0.000000 38 H 6.600965 2.178556 0.000000 39 H 8.330483 4.630206 2.454449 0.000000 40 H 6.568345 6.318432 4.961608 4.306599 0.000000 41 H 4.132623 4.798773 4.301533 4.960459 2.479938 42 H 2.718021 6.913918 8.292911 10.216122 8.813400 43 H 3.392767 5.856706 7.479143 9.612375 8.996929 41 42 43 41 H 0.000000 42 H 6.461472 0.000000 43 H 6.643028 1.781782 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): 0.3450097 0.0570259 0.0542941 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 2809.4475191810 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-20331.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3067. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2408 2273. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2147. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2497 1696. Error on total polarization charges = 0.00977 SCF Done: E(RM06L) = -1754.61756848 A.U. after 4 cycles NFock= 4 Conv=0.89D-08 -V/T= 2.0065 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 -0.000002037 0.000000205 0.000000395 2 9 0.000001985 0.000000044 -0.000000791 3 9 0.000002100 -0.000000741 -0.000000317 4 8 -0.000000164 -0.000000584 0.000000629 5 1 -0.000000389 -0.000000027 0.000000216 6 7 0.000001764 -0.000002586 0.000001376 7 7 0.000003698 -0.000002170 0.000001044 8 7 0.000000140 -0.000002037 0.000000668 9 7 -0.000000721 0.000000489 -0.000000051 10 7 -0.000002501 0.000002852 -0.000001085 11 6 0.000000287 -0.000002486 0.000000904 12 6 0.000001000 -0.000002228 0.000001342 13 6 0.000000366 -0.000001577 0.000000809 14 6 0.000000332 -0.000000585 0.000000151 15 6 0.000001432 -0.000000599 -0.000000049 16 6 0.000001286 -0.000000241 -0.000000286 17 6 0.000002034 -0.000000029 -0.000000567 18 6 0.000002777 -0.000000439 -0.000000953 19 6 0.000002880 0.000000226 -0.000000811 20 6 0.000002285 -0.000000588 -0.000000201 21 6 0.000000381 -0.000000272 0.000000070 22 6 -0.000000228 0.000000071 0.000000184 23 6 -0.000001649 0.000000742 0.000000138 24 6 -0.000001681 0.000000876 -0.000000106 25 6 -0.000001702 0.000001279 -0.000000368 26 6 -0.000002563 0.000001561 -0.000000172 27 6 -0.000002792 0.000001907 -0.000000377 28 6 -0.000002098 0.000002061 -0.000000758 29 6 -0.000001206 0.000001864 -0.000000812 30 6 -0.000000989 0.000001341 -0.000000638 31 6 -0.000002336 0.000002588 -0.000000690 32 1 0.000002532 -0.000002849 0.000000988 33 1 -0.000000146 -0.000002016 0.000001351 34 1 0.000000657 -0.000000230 -0.000000132 35 1 0.000003417 0.000000095 -0.000001201 36 1 0.000000841 -0.000000112 -0.000000178 37 1 -0.000002755 0.000000889 0.000000349 38 1 -0.000003117 0.000001404 0.000000133 39 1 -0.000003486 0.000002112 -0.000000196 40 1 -0.000000698 0.000002006 -0.000001050 41 1 -0.000000330 0.000001263 -0.000000696 42 1 0.000001227 -0.000001704 0.000000711 43 1 0.000000165 -0.000001775 0.000001030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003698 RMS 0.000001448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000815 RMS 0.000000125 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 24 DE= 1.41D-11 DEPred=-1.97D-11 R=-7.17D-01 Trust test=-7.17D-01 RLast= 4.74D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00244 0.00591 0.00655 0.00962 0.01143 Eigenvalues --- 0.01246 0.01521 0.01585 0.01626 0.01794 Eigenvalues --- 0.01804 0.01829 0.01982 0.02040 0.02046 Eigenvalues --- 0.02062 0.02120 0.02127 0.02137 0.02170 Eigenvalues --- 0.02172 0.02191 0.02206 0.02212 0.02247 Eigenvalues --- 0.02261 0.02278 0.02388 0.02443 0.02451 Eigenvalues --- 0.02471 0.02645 0.03570 0.04527 0.05266 Eigenvalues --- 0.05434 0.05590 0.06597 0.07056 0.07506 Eigenvalues --- 0.08506 0.08562 0.09243 0.12671 0.13332 Eigenvalues --- 0.15259 0.15386 0.15856 0.15984 0.16001 Eigenvalues --- 0.16003 0.16005 0.16032 0.16038 0.16151 Eigenvalues --- 0.16401 0.17484 0.20345 0.21624 0.22117 Eigenvalues --- 0.22951 0.23187 0.23377 0.23647 0.23917 Eigenvalues --- 0.24045 0.24174 0.24664 0.24954 0.24977 Eigenvalues --- 0.25034 0.25124 0.25817 0.26084 0.26199 Eigenvalues --- 0.26735 0.30790 0.32202 0.33989 0.34058 Eigenvalues --- 0.34268 0.34646 0.34859 0.35029 0.35106 Eigenvalues --- 0.35145 0.35187 0.35280 0.35477 0.35660 Eigenvalues --- 0.35852 0.36352 0.36737 0.37749 0.39652 Eigenvalues --- 0.40420 0.41425 0.41626 0.41718 0.42309 Eigenvalues --- 0.43348 0.43678 0.44445 0.45012 0.45364 Eigenvalues --- 0.45738 0.46453 0.46678 0.46777 0.48833 Eigenvalues --- 0.48914 0.50913 0.51144 0.51511 0.52146 Eigenvalues --- 0.53094 0.54184 0.54678 0.55147 0.56153 Eigenvalues --- 0.59042 0.65737 1.22464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-3.62113743D-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= 2.44314069D-03 Quartic linear search produced a step of -0.63153. Iteration 1 RMS(Cart)= 0.00000397 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 3.37592 -0.00000 -0.00000 -0.00000 -0.00000 3.37592 R2 3.19162 -0.00000 -0.00000 -0.00000 -0.00000 3.19162 R3 2.55286 0.00000 0.00000 0.00000 0.00000 2.55286 R4 2.59582 -0.00000 -0.00000 -0.00000 -0.00000 2.59582 R5 1.82747 0.00000 0.00000 0.00000 0.00000 1.82747 R6 2.67647 -0.00000 -0.00000 0.00000 0.00000 2.67647 R7 2.57144 0.00000 0.00000 0.00000 0.00000 2.57144 R8 2.49920 -0.00000 0.00000 0.00000 0.00000 2.49920 R9 2.57350 0.00000 -0.00000 0.00000 0.00000 2.57350 R10 2.50388 -0.00000 -0.00000 -0.00000 -0.00000 2.50388 R11 2.55146 0.00000 -0.00000 -0.00000 -0.00000 2.55146 R12 2.72711 0.00000 0.00000 0.00000 0.00000 2.72711 R13 2.54033 -0.00000 0.00000 0.00000 0.00000 2.54033 R14 2.53719 -0.00000 -0.00000 -0.00000 -0.00000 2.53719 R15 2.20885 -0.00000 -0.00000 -0.00000 -0.00000 2.20885 R16 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R17 2.04127 0.00000 -0.00000 0.00000 0.00000 2.04127 R18 2.93083 0.00000 0.00000 -0.00000 0.00000 2.93083 R19 2.05662 -0.00000 -0.00000 0.00000 0.00000 2.05662 R20 2.06502 0.00000 -0.00000 0.00000 0.00000 2.06502 R21 2.94892 0.00000 0.00000 -0.00000 -0.00000 2.94892 R22 2.79117 -0.00000 -0.00000 -0.00000 -0.00000 2.79117 R23 2.63835 0.00000 0.00000 -0.00000 0.00000 2.63835 R24 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R25 2.62337 0.00000 -0.00000 0.00000 -0.00000 2.62337 R26 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R27 2.63840 -0.00000 -0.00000 -0.00000 -0.00000 2.63840 R28 2.60857 0.00000 0.00000 0.00000 0.00000 2.60857 R29 2.05827 0.00000 0.00000 0.00000 0.00000 2.05827 R30 2.58780 0.00000 0.00000 0.00000 0.00000 2.58780 R31 2.60781 -0.00000 -0.00000 0.00000 -0.00000 2.60781 R32 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R33 2.65165 -0.00000 0.00000 0.00000 0.00000 2.65165 R34 2.04394 -0.00000 -0.00000 0.00000 -0.00000 2.04394 R35 2.76895 -0.00000 -0.00000 -0.00000 -0.00000 2.76895 R36 2.65091 -0.00000 -0.00000 0.00000 -0.00000 2.65091 R37 2.65208 -0.00000 -0.00000 -0.00000 -0.00000 2.65208 R38 2.61658 -0.00000 -0.00000 -0.00000 -0.00000 2.61658 R39 2.05041 -0.00000 0.00000 0.00000 0.00000 2.05041 R40 2.65208 0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R42 2.65338 0.00000 0.00000 -0.00000 -0.00000 2.65338 R43 2.69215 0.00000 0.00000 0.00000 0.00000 2.69215 R44 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R45 2.04960 0.00000 0.00000 0.00000 0.00000 2.04960 R46 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 A1 1.54884 -0.00000 -0.00000 0.00000 -0.00000 1.54884 A2 1.89631 -0.00000 -0.00000 -0.00000 -0.00000 1.89631 A3 1.78270 0.00000 -0.00000 0.00000 -0.00000 1.78270 A4 1.77507 -0.00000 -0.00000 -0.00000 -0.00000 1.77507 A5 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A6 2.10592 -0.00000 0.00000 0.00000 0.00000 2.10592 A7 2.25373 0.00000 0.00000 -0.00000 -0.00000 2.25373 A8 1.95265 -0.00000 -0.00000 -0.00000 -0.00000 1.95265 A9 2.02156 0.00000 0.00000 0.00000 0.00000 2.02156 A10 2.14704 -0.00000 -0.00000 -0.00000 -0.00000 2.14703 A11 2.11454 -0.00000 -0.00000 0.00000 0.00000 2.11454 A12 1.92951 -0.00000 -0.00000 -0.00000 -0.00000 1.92951 A13 2.21876 0.00000 -0.00000 -0.00000 -0.00000 2.21876 A14 2.13492 0.00000 0.00000 0.00000 0.00000 2.13492 A15 1.94361 0.00000 0.00000 0.00000 0.00000 1.94361 A16 1.88175 -0.00000 -0.00000 -0.00000 -0.00000 1.88175 A17 1.91140 -0.00000 -0.00000 -0.00000 -0.00000 1.91140 A18 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A19 1.88673 -0.00000 0.00000 0.00000 0.00000 1.88674 A20 1.91213 0.00000 -0.00000 -0.00000 -0.00000 1.91213 A21 1.81919 0.00000 0.00000 0.00000 0.00000 1.81919 A22 1.94315 0.00000 0.00000 -0.00000 0.00000 1.94315 A23 1.95902 -0.00000 -0.00000 0.00000 -0.00000 1.95902 A24 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A25 1.93089 0.00000 -0.00000 -0.00000 -0.00000 1.93089 A26 1.91033 0.00000 0.00000 0.00000 0.00000 1.91033 A27 2.08982 -0.00000 -0.00000 -0.00000 -0.00000 2.08982 A28 2.12207 0.00000 0.00000 -0.00000 0.00000 2.12207 A29 2.06499 -0.00000 -0.00000 0.00000 -0.00000 2.06499 A30 2.07741 0.00000 -0.00000 -0.00000 -0.00000 2.07741 A31 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A32 2.07953 -0.00000 -0.00000 -0.00000 -0.00000 2.07953 A33 2.06653 -0.00000 -0.00000 -0.00000 -0.00000 2.06653 A34 2.08695 -0.00000 0.00000 0.00000 0.00000 2.08695 A35 2.12909 0.00000 0.00000 0.00000 0.00000 2.12909 A36 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 A37 2.06993 -0.00000 -0.00000 0.00000 0.00000 2.06993 A38 2.14932 -0.00000 -0.00000 -0.00000 -0.00000 2.14932 A39 2.09897 -0.00000 -0.00000 -0.00000 -0.00000 2.09897 A40 2.05433 0.00000 0.00000 0.00000 0.00000 2.05433 A41 2.09647 -0.00000 -0.00000 0.00000 -0.00000 2.09647 A42 2.13073 0.00000 0.00000 -0.00000 0.00000 2.13073 A43 2.23313 -0.00000 -0.00000 0.00000 -0.00000 2.23313 A44 2.04276 0.00000 0.00000 0.00000 0.00000 2.04276 A45 2.00704 0.00000 0.00000 -0.00000 -0.00000 2.00704 A46 1.96753 0.00000 0.00000 0.00000 0.00000 1.96753 A47 2.18605 -0.00000 -0.00000 0.00000 -0.00000 2.18605 A48 2.12814 0.00000 0.00000 -0.00000 0.00000 2.12814 A49 1.95272 0.00000 0.00000 0.00000 0.00000 1.95272 A50 2.09823 -0.00000 -0.00000 0.00000 0.00000 2.09823 A51 2.23219 -0.00000 -0.00000 -0.00000 -0.00000 2.23219 A52 2.00284 -0.00000 -0.00000 -0.00000 -0.00000 2.00284 A53 2.09918 -0.00000 0.00000 -0.00000 -0.00000 2.09918 A54 2.18114 0.00000 0.00000 0.00000 0.00000 2.18114 A55 2.11974 -0.00000 -0.00000 -0.00000 -0.00000 2.11974 A56 2.08572 0.00000 0.00000 0.00000 0.00000 2.08572 A57 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A58 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A59 2.10379 -0.00000 -0.00000 -0.00000 -0.00000 2.10379 A60 2.07235 -0.00000 0.00000 0.00000 0.00000 2.07235 A61 2.09043 -0.00000 -0.00000 -0.00000 -0.00000 2.09043 A62 2.10071 0.00000 0.00000 0.00000 0.00000 2.10071 A63 2.09204 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0.00000 1.21048 D8 0.00317 0.00000 0.00001 -0.00000 0.00001 0.00318 D9 3.13434 -0.00000 -0.00000 -0.00000 -0.00000 3.13434 D10 -0.01167 -0.00000 -0.00000 0.00000 -0.00000 -0.01168 D11 3.13380 -0.00000 -0.00000 0.00000 -0.00000 3.13380 D12 -0.01327 0.00000 0.00001 -0.00000 0.00001 -0.01326 D13 -3.03337 0.00000 0.00001 0.00000 0.00001 -3.03336 D14 0.00626 -0.00000 -0.00001 0.00000 -0.00001 0.00624 D15 -3.12512 -0.00000 -0.00000 0.00000 -0.00000 -3.12512 D16 0.01659 -0.00000 -0.00001 0.00000 -0.00001 0.01659 D17 -3.12866 -0.00000 -0.00000 0.00000 -0.00000 -3.12867 D18 3.02339 -0.00000 -0.00000 -0.00000 -0.00000 3.02339 D19 -0.12186 -0.00000 -0.00000 -0.00000 -0.00000 -0.12187 D20 1.72678 0.00000 0.00000 -0.00000 0.00000 1.72678 D21 -0.39119 0.00000 0.00000 -0.00000 -0.00000 -0.39119 D22 -2.47056 0.00000 0.00000 -0.00000 0.00000 -2.47056 D23 -1.26725 -0.00000 -0.00000 -0.00000 -0.00000 -1.26726 D24 2.89796 -0.00000 -0.00000 -0.00000 -0.00000 2.89796 D25 0.81859 -0.00000 -0.00000 0.00000 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0.00000 0.00000 -3.08499 D80 0.05361 0.00000 0.00000 0.00000 0.00000 0.05362 D81 0.06324 -0.00000 0.00000 0.00000 0.00000 0.06324 D82 -3.08134 -0.00000 0.00000 0.00000 0.00000 -3.08134 D83 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 D84 0.00436 -0.00000 0.00000 0.00000 0.00000 0.00436 D85 0.00164 0.00000 0.00000 -0.00000 0.00000 0.00164 D86 -3.13426 0.00000 0.00000 0.00000 0.00000 -3.13426 D87 -3.14041 0.00000 0.00000 -0.00000 0.00000 -3.14041 D88 0.00156 0.00000 0.00000 -0.00000 0.00000 0.00156 D89 -0.00174 -0.00000 -0.00000 -0.00000 -0.00000 -0.00174 D90 3.14023 -0.00000 -0.00000 -0.00000 -0.00000 3.14023 D91 -0.00064 -0.00000 -0.00000 0.00000 -0.00000 -0.00064 D92 -3.14016 -0.00000 0.00000 0.00000 0.00000 -3.14016 D93 3.13536 -0.00000 -0.00000 -0.00000 -0.00000 3.13536 D94 -0.00416 -0.00000 -0.00000 -0.00000 -0.00000 -0.00416 D95 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D97 3.13924 -0.00000 -0.00000 -0.00000 -0.00000 3.13924 D98 -0.00094 -0.00000 -0.00000 -0.00000 -0.00000 -0.00094 D99 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D100 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D101 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D102 -0.00121 -0.00000 -0.00000 -0.00000 -0.00000 -0.00121 D103 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D104 -3.14115 -0.00000 -0.00000 0.00000 -0.00000 -3.14115 D105 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D106 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.250888D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175388 5.357456 7.775086 2 9 0 0.039504 7.367942 1.070100 3 9 0 2.828781 10.167546 4.825059 4 8 0 2.568968 5.935575 5.052153 5 1 0 1.619453 5.752292 5.047708 6 7 0 4.946519 6.168229 1.652420 7 7 0 4.799205 8.214827 2.636262 8 7 0 4.641299 7.222421 3.555392 9 7 0 1.772765 7.738474 8.786586 10 7 0 0.083649 9.096942 16.079891 11 6 0 4.982187 7.522208 1.521624 12 6 0 4.720402 6.019699 2.946974 13 6 0 4.279302 7.531845 4.917680 14 6 0 2.759632 7.335086 5.156988 15 6 0 1.972475 8.099968 4.047709 16 6 0 1.290979 7.382823 3.062563 17 6 0 0.697458 8.074202 2.015228 18 6 0 0.724912 9.468056 1.939455 19 6 0 1.427108 10.160488 2.905349 20 6 0 2.045896 9.487015 3.924568 21 6 0 2.370126 7.854616 6.483627 22 6 0 2.086175 7.135508 7.626712 23 6 0 1.806097 5.513090 9.415787 24 6 0 1.626137 6.854439 9.786396 25 6 0 1.295640 7.315350 11.137445 26 6 0 1.202729 6.420557 12.213812 27 6 0 0.890932 6.872819 13.484814 28 6 0 0.665584 8.240911 13.701912 29 6 0 0.757218 9.145049 12.631557 30 6 0 1.069625 8.681523 11.365653 31 6 0 0.345839 8.711091 15.008145 32 1 0 5.157580 8.018517 0.576962 33 1 0 4.610904 5.090797 3.487319 34 1 0 1.257021 6.300160 3.066429 35 1 0 0.163782 9.958144 1.144925 36 1 0 2.317266 8.932576 6.595163 37 1 0 1.725600 4.634464 10.041413 38 1 0 1.379403 5.360239 12.066136 39 1 0 0.821941 6.176156 14.312876 40 1 0 0.582811 10.201895 12.801906 41 1 0 1.143015 9.372310 10.532974 42 1 0 4.564839 8.563923 5.111879 43 1 0 4.818857 6.868767 5.598364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318531 0.000000 3 F 5.680365 5.451382 0.000000 4 O 2.811315 4.930174 4.246016 0.000000 5 H 2.811325 4.574706 4.583286 0.967053 0.000000 6 N 6.769310 5.084997 5.526752 4.155125 4.771830 7 N 6.438672 5.081813 3.533626 4.000685 4.689347 8 N 5.231121 5.232052 3.683889 2.861961 3.676934 9 N 2.618106 7.917427 4.765423 4.222603 4.236464 10 N 9.344994 15.109111 11.634139 11.738061 11.629894 11 C 7.188189 4.965661 4.748437 4.561323 5.184000 12 C 5.497848 5.220270 4.930524 3.011233 3.755060 13 C 4.161633 5.727707 3.009902 2.343374 3.202892 14 C 3.332687 4.909463 2.852680 1.416325 1.953763 15 C 4.632050 3.624693 2.369052 2.459535 2.576084 16 C 5.205013 2.352939 3.636744 2.772409 2.589851 17 C 6.537656 1.350916 4.101192 4.159229 3.929030 18 C 7.283921 2.374035 3.638992 5.056467 4.926292 19 C 6.880652 3.618273 2.376978 4.874680 4.904986 20 C 5.647700 4.082164 1.373650 3.762683 3.923195 21 C 2.818083 5.913961 2.882856 2.402369 2.654268 22 C 1.786461 6.872558 4.194517 2.881194 2.963507 23 C 1.688933 8.729938 6.616994 4.449917 4.378603 24 C 2.566710 8.874396 6.085877 4.913888 4.865175 25 C 3.989080 10.145545 7.094487 6.368353 6.295466 26 C 4.666748 11.244241 8.442608 7.306926 7.209249 27 C 6.045423 12.453723 9.465825 8.648931 8.542311 28 C 6.761736 12.677410 9.337550 9.151818 9.055293 29 C 6.319997 11.719237 8.141147 8.427961 8.352784 30 C 5.016403 10.430008 6.934137 7.046172 6.985637 31 C 8.179930 14.005963 10.582131 10.572018 10.468376 32 H 8.233329 5.182772 5.299807 5.573769 6.135283 33 H 4.938400 5.650313 5.544266 2.707741 3.438194 34 H 4.889124 2.570572 4.529888 2.407743 2.087338 35 H 8.316966 2.594261 4.548567 6.101837 5.919450 36 H 3.767470 6.177589 2.218122 3.380274 3.604964 37 H 2.421005 9.528866 7.683902 5.224641 5.118387 38 H 4.364254 11.257843 8.811589 7.137369 7.033467 39 H 6.726424 13.319297 10.487005 9.427140 9.309082 40 H 7.160573 12.081463 8.287077 9.066696 9.000065 41 H 4.979035 9.735564 6.004539 6.624491 6.589360 42 H 4.804537 6.184255 2.380707 3.300800 4.072430 43 H 3.743008 6.602770 3.929420 2.496236 3.433064 6 7 8 9 10 6 N 0.000000 7 N 2.275568 0.000000 8 N 2.196767 1.361839 0.000000 9 N 7.964591 6.871153 5.988338 0.000000 10 N 15.504090 14.273954 13.459164 7.608604 0.000000 11 C 1.360749 1.324998 2.083816 7.945240 15.440810 12 C 1.322521 2.218409 1.350174 6.763418 14.263324 13 C 3.600910 2.437547 1.443126 4.614527 12.026970 14 C 4.292555 3.359741 2.473555 3.782937 11.383095 15 C 4.279481 3.161610 2.852207 4.756839 12.220271 16 C 4.102038 3.630649 3.390170 5.755262 13.185093 17 C 4.671068 4.150878 4.318740 6.864422 14.115152 18 C 5.365931 4.319257 4.795020 7.139515 14.159834 19 C 5.467560 3.902440 4.402932 6.369818 13.285503 20 C 4.958892 3.295285 3.464216 5.174091 12.318866 21 C 5.729072 4.564252 3.759316 2.382005 9.942818 22 C 6.693979 5.781872 4.807479 1.344285 8.905817 23 C 8.400079 7.887968 6.730854 2.312863 7.760227 24 C 8.812343 7.939989 6.931956 1.342623 6.856835 25 C 10.227927 9.238730 8.287918 2.435820 5.391732 26 C 11.208150 10.386698 9.350667 3.715874 4.833420 27 C 12.527960 11.608905 10.619835 4.858017 3.511817 28 C 12.954253 11.812540 10.945112 5.063469 2.593497 29 C 12.122423 10.821686 10.057800 4.218244 3.513833 30 C 10.756107 9.504201 8.711257 2.834666 4.834125 31 C 14.352972 13.158353 12.322040 6.456772 1.168873 32 H 2.150517 2.099449 3.125918 8.884443 16.347740 33 H 2.154148 3.243350 2.132927 6.568673 13.968469 34 H 3.953381 4.049452 3.541608 5.920721 13.362222 35 H 6.123363 5.172077 5.774313 8.118544 14.959991 36 H 6.243820 4.727376 4.191177 2.554349 9.745570 37 H 9.116027 8.780792 7.567515 3.348386 7.685893 38 H 11.037330 10.429106 9.302712 4.070157 5.634906 39 H 13.315380 12.502725 11.463229 5.821063 3.492623 40 H 12.634217 11.183324 10.528371 4.858727 3.495036 41 H 10.178262 8.778698 8.096089 2.473030 5.653882 42 H 4.225268 2.511071 2.056241 4.688338 11.860121 43 H 4.009680 3.253662 2.080945 4.494422 11.715348 11 12 13 14 15 11 C 0.000000 12 C 2.087507 0.000000 13 C 3.468045 2.522863 0.000000 14 C 4.265048 3.234041 1.550929 0.000000 15 C 3.971559 3.618043 2.530032 1.560500 0.000000 16 C 4.002367 3.692209 3.520475 2.558483 1.396155 17 C 4.348246 4.612289 4.641981 3.830079 2.399440 18 C 4.699500 5.373100 5.025180 4.363733 2.805854 19 C 4.638297 5.290902 4.369697 3.850765 2.418295 20 C 4.272752 4.486753 3.130027 2.580519 1.394437 21 C 5.617369 4.625866 2.490246 1.477023 2.480327 22 C 6.768199 5.484900 3.507954 2.567666 3.708419 23 C 8.743106 7.113042 5.515893 4.729299 5.961197 24 C 8.945135 7.553076 5.585925 4.790329 5.882501 25 C 10.300361 8.971706 6.901781 6.157071 7.165060 26 C 11.393894 9.920130 7.995861 7.284166 8.372465 27 C 12.660094 11.244498 9.236404 8.547422 9.577817 28 C 12.942527 11.706580 9.524939 8.844279 9.743277 29 C 11.996440 10.920887 8.631998 7.947000 8.732209 30 C 10.656315 9.554456 7.293842 6.573928 7.396326 31 C 14.310675 13.109243 10.894046 10.235482 11.097323 32 H 1.081421 3.131031 4.455340 5.214774 4.711434 33 H 3.148582 1.080195 2.848615 3.354376 4.041096 34 H 4.213869 3.476771 3.752114 2.774770 2.171197 35 H 5.412275 6.286614 6.087538 5.451194 3.892345 36 H 5.901842 5.250638 2.936934 2.194541 2.702154 37 H 9.567195 7.824243 6.416295 5.676283 6.927853 38 H 11.350811 9.734284 8.014095 7.317198 8.494294 39 H 13.517974 12.016913 10.102521 9.430167 10.507066 40 H 12.400806 11.477373 9.107921 8.449965 9.109622 41 H 9.968277 9.032446 6.689927 5.972014 6.660744 42 H 3.761553 3.344262 1.088315 2.184227 2.840433 43 H 4.132006 2.785764 1.092759 2.157006 3.467316 16 17 18 19 20 16 C 0.000000 17 C 1.388230 0.000000 18 C 2.435160 1.396183 0.000000 19 C 2.785439 2.382708 1.380396 0.000000 20 C 2.395950 2.731283 2.384540 1.369405 0.000000 21 C 3.618125 4.776256 5.095039 4.360092 3.052645 22 C 4.639499 5.856486 6.295928 5.645895 4.386009 23 C 6.642642 7.909275 8.526797 8.007979 6.782556 24 C 6.752884 7.920941 8.319717 7.636647 6.439541 25 C 8.075165 9.173250 9.463768 8.710884 7.569981 26 C 9.202124 10.344126 10.727441 10.034187 8.878382 27 C 10.442387 11.533956 11.834616 11.091498 9.978290 28 C 10.692201 11.687916 11.826445 10.992291 9.952612 29 C 9.744536 10.670366 10.697029 9.801989 8.808478 30 C 8.406956 9.377515 9.465235 8.596038 7.547958 31 C 12.056306 13.013268 13.096082 12.237139 11.240015 32 H 4.640358 4.686619 4.858610 4.891405 4.800576 33 H 4.056563 5.136420 6.054521 6.014733 5.108541 34 H 1.083202 2.136670 3.404230 3.867430 3.393343 35 H 3.402968 2.142773 1.089188 2.176243 3.389798 36 H 3.991774 4.933192 4.949540 3.989345 2.741008 37 H 7.513103 8.792526 9.487187 9.030473 7.814451 38 H 9.228380 10.433187 10.947703 10.342373 9.152029 39 H 11.324556 12.443882 12.804202 12.098463 10.971636 40 H 10.163831 10.995119 10.888138 9.932592 9.025453 41 H 7.732204 8.627606 8.604217 7.673499 6.670785 42 H 4.038918 4.978525 5.062290 4.154894 2.933749 43 H 4.374982 5.592662 6.074892 5.439827 4.164869 21 22 23 24 25 21 C 0.000000 22 C 1.379995 0.000000 23 C 3.794526 2.431352 0.000000 24 C 3.530177 2.225954 1.403194 0.000000 25 C 4.806594 3.603129 2.544172 1.465265 0.000000 26 C 6.021159 4.725793 3.002748 2.501974 1.402802 27 C 7.222780 5.984561 4.386727 3.770830 2.422760 28 C 7.426864 6.336249 5.206980 4.263359 2.798236 29 C 6.485655 5.554534 4.963108 3.754578 2.422822 30 C 5.119497 4.171716 3.792536 2.478305 1.403421 31 C 8.803334 7.745760 6.605607 5.687969 4.222859 32 H 6.533411 7.740297 9.779285 9.931759 11.266447 33 H 4.651628 5.262098 6.572063 7.190107 8.629255 34 H 3.915684 4.709722 6.421472 6.752882 8.134703 35 H 6.147726 7.326420 9.532201 9.297661 10.397881 36 H 1.085004 2.084934 4.462073 3.870437 4.928637 37 H 4.841759 3.495142 1.081606 2.236787 2.928020 38 H 6.194179 4.833177 2.688826 2.736919 2.166089 39 H 8.155442 6.871931 5.038819 4.647130 3.406687 40 H 6.973153 6.200441 5.911609 4.624640 3.407448 41 H 4.495153 3.786712 4.072022 2.670292 2.149364 42 H 2.683575 3.809006 5.953307 5.780088 6.968073 43 H 2.784219 3.413634 5.048494 5.266239 6.579810 26 27 28 29 30 26 C 0.000000 27 C 1.384632 0.000000 28 C 2.411775 1.403420 0.000000 29 C 2.792104 2.430834 1.404108 0.000000 30 C 2.418482 2.791806 2.411533 1.383823 0.000000 31 C 3.713369 2.448858 1.424624 2.450658 3.713824 32 H 12.393974 13.642931 13.874141 12.881984 11.556245 33 H 9.462325 10.814976 11.394151 10.719372 9.354257 34 H 9.148336 10.440531 10.827271 9.991739 8.636152 35 H 11.666799 12.740520 12.683793 11.530655 10.339903 36 H 6.254730 7.331052 7.328870 6.238345 4.937328 37 H 2.860566 4.190933 5.246842 5.290745 4.308434 38 H 1.085033 2.130528 3.388742 3.877061 3.408455 39 H 2.147278 1.084337 2.158921 3.412528 3.876124 40 H 3.876683 3.412338 2.159240 1.084602 2.147404 41 H 3.397298 3.876127 3.398554 2.145819 1.084402 42 H 8.144645 9.298573 9.439130 8.448742 7.165196 43 H 7.552577 8.810488 9.208688 8.434700 7.113680 31 32 33 34 35 31 C 0.000000 32 H 15.227986 0.000000 33 H 12.807293 4.164202 0.000000 34 H 12.216686 4.936047 3.590020 0.000000 35 H 13.920387 5.387277 6.996769 4.274132 0.000000 36 H 8.643718 6.717264 5.447820 4.528322 5.949318 37 H 6.571991 10.621023 7.175609 7.186411 10.484672 38 H 4.577323 12.383141 9.171222 9.049483 11.911814 39 H 2.671324 14.521274 11.520717 11.255542 13.716105 40 H 2.673227 13.234232 11.362675 10.509881 11.667056 41 H 4.593459 10.819965 8.944208 8.074676 9.457143 42 H 10.759075 4.605897 3.834570 4.500017 6.086862 43 H 10.580455 5.162474 2.767840 4.406891 7.144725 36 37 38 39 40 36 H 0.000000 37 H 5.540801 0.000000 38 H 6.600964 2.178556 0.000000 39 H 8.330483 4.630206 2.454450 0.000000 40 H 6.568346 6.318432 4.961608 4.306599 0.000000 41 H 4.132624 4.798773 4.301533 4.960459 2.479938 42 H 2.718018 6.913916 8.292906 10.216118 8.813399 43 H 3.392768 5.856708 7.479143 9.612375 8.996935 41 42 43 41 H 0.000000 42 H 6.461473 0.000000 43 H 6.643035 1.781782 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): 0.3450100 0.0570259 0.0542941 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 2809.4476734772 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-20331.chk" B after Tr= -0.000002 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. 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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 107. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 2300 2121. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 569. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1100 491. Error on total polarization charges = 0.00977 SCF Done: E(RM06L) = -1754.61756848 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0065 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 -0.000001572 0.000000152 0.000000382 2 9 0.000002009 0.000000111 -0.000000718 3 9 0.000002195 -0.000000759 -0.000000245 4 8 -0.000000254 -0.000000579 0.000000460 5 1 -0.000000342 -0.000000043 0.000000153 6 7 0.000001153 -0.000002545 0.000001262 7 7 0.000001974 -0.000002288 0.000000883 8 7 0.000000992 -0.000002006 0.000000953 9 7 -0.000000604 0.000000599 -0.000000189 10 7 -0.000002496 0.000002867 -0.000001040 11 6 0.000001857 -0.000002565 0.000001016 12 6 0.000000569 -0.000002139 0.000001257 13 6 0.000000697 -0.000001563 0.000000774 14 6 0.000000490 -0.000000633 0.000000236 15 6 0.000001317 -0.000000442 -0.000000187 16 6 0.000001283 -0.000000228 -0.000000287 17 6 0.000002063 -0.000000064 -0.000000615 18 6 0.000002873 -0.000000078 -0.000000850 19 6 0.000002870 -0.000000477 -0.000000767 20 6 0.000002138 -0.000000427 -0.000000401 21 6 0.000000309 -0.000000189 0.000000026 22 6 -0.000000496 0.000000175 0.000000057 23 6 -0.000002061 0.000000647 0.000000287 24 6 -0.000001465 0.000000818 -0.000000051 25 6 -0.000001695 0.000001275 -0.000000259 26 6 -0.000002585 0.000001516 -0.000000112 27 6 -0.000002793 0.000001935 -0.000000327 28 6 -0.000002109 0.000002105 -0.000000666 29 6 -0.000001217 0.000001847 -0.000000792 30 6 -0.000001015 0.000001454 -0.000000600 31 6 -0.000002321 0.000002519 -0.000000876 32 1 0.000002544 -0.000002849 0.000001006 33 1 -0.000000144 -0.000002001 0.000001350 34 1 0.000000682 -0.000000203 -0.000000089 35 1 0.000003430 0.000000035 -0.000001157 36 1 0.000000856 -0.000000141 -0.000000193 37 1 -0.000002788 0.000000817 0.000000402 38 1 -0.000003120 0.000001393 0.000000126 39 1 -0.000003483 0.000002128 -0.000000229 40 1 -0.000000686 0.000001976 -0.000001064 41 1 -0.000000323 0.000001244 -0.000000706 42 1 0.000001195 -0.000001676 0.000000696 43 1 0.000000073 -0.000001718 0.000001093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003483 RMS 0.000001424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000013 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 25 DE= -5.46D-11 DEPred=-3.25D-11 R= 1.68D+00 Trust test= 1.68D+00 RLast= 3.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00244 0.00575 0.00678 0.00961 0.01144 Eigenvalues --- 0.01242 0.01520 0.01586 0.01661 0.01795 Eigenvalues --- 0.01805 0.01829 0.01982 0.02040 0.02046 Eigenvalues --- 0.02060 0.02120 0.02127 0.02137 0.02170 Eigenvalues --- 0.02172 0.02191 0.02206 0.02212 0.02248 Eigenvalues --- 0.02269 0.02280 0.02385 0.02441 0.02447 Eigenvalues --- 0.02465 0.02563 0.03580 0.04519 0.05269 Eigenvalues --- 0.05452 0.05598 0.06594 0.07067 0.07505 Eigenvalues --- 0.08513 0.08564 0.09220 0.12658 0.13381 Eigenvalues --- 0.15263 0.15391 0.15859 0.15984 0.16000 Eigenvalues --- 0.16003 0.16005 0.16032 0.16039 0.16154 Eigenvalues --- 0.16391 0.17512 0.20336 0.21598 0.22116 Eigenvalues --- 0.22932 0.23159 0.23376 0.23640 0.23941 Eigenvalues --- 0.24045 0.24191 0.24671 0.24950 0.24979 Eigenvalues --- 0.25037 0.25123 0.25836 0.26087 0.26225 Eigenvalues --- 0.26749 0.30902 0.32184 0.33961 0.34095 Eigenvalues --- 0.34259 0.34659 0.34860 0.35030 0.35108 Eigenvalues --- 0.35145 0.35186 0.35281 0.35474 0.35662 Eigenvalues --- 0.35852 0.36346 0.36810 0.37757 0.39669 Eigenvalues --- 0.40403 0.41425 0.41618 0.41752 0.42311 Eigenvalues --- 0.43336 0.43794 0.44454 0.45058 0.45371 Eigenvalues --- 0.45757 0.46455 0.46679 0.46812 0.48774 Eigenvalues --- 0.48929 0.50918 0.51150 0.51616 0.52210 Eigenvalues --- 0.53092 0.54172 0.54677 0.55167 0.56162 Eigenvalues --- 0.59026 0.65794 1.22463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.54963983D-13. 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= 2.43596740D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37592 0.00000 0.00000 0.00000 0.00000 3.37592 R2 3.19162 0.00000 0.00000 0.00000 0.00000 3.19162 R3 2.55286 -0.00000 0.00000 -0.00000 -0.00000 2.55286 R4 2.59582 -0.00000 0.00000 -0.00000 -0.00000 2.59582 R5 1.82747 -0.00000 0.00000 -0.00000 -0.00000 1.82747 R6 2.67647 0.00000 0.00000 0.00000 0.00000 2.67647 R7 2.57144 0.00000 0.00000 0.00000 0.00000 2.57144 R8 2.49920 0.00000 0.00000 0.00000 0.00000 2.49920 R9 2.57350 -0.00000 0.00000 -0.00000 -0.00000 2.57350 R10 2.50388 0.00000 0.00000 0.00000 0.00000 2.50388 R11 2.55146 -0.00000 0.00000 -0.00000 -0.00000 2.55146 R12 2.72711 -0.00000 0.00000 -0.00000 -0.00000 2.72711 R13 2.54033 0.00000 0.00000 -0.00000 -0.00000 2.54033 R14 2.53719 0.00000 0.00000 0.00000 0.00000 2.53719 R15 2.20885 -0.00000 0.00000 0.00000 0.00000 2.20885 R16 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R17 2.04127 -0.00000 0.00000 -0.00000 -0.00000 2.04127 R18 2.93083 0.00000 0.00000 0.00000 0.00000 2.93083 R19 2.05662 -0.00000 0.00000 0.00000 0.00000 2.05662 R20 2.06502 -0.00000 0.00000 -0.00000 -0.00000 2.06502 R21 2.94892 -0.00000 0.00000 0.00000 0.00000 2.94892 R22 2.79117 0.00000 0.00000 0.00000 0.00000 2.79117 R23 2.63835 -0.00000 0.00000 -0.00000 -0.00000 2.63835 R24 2.63510 -0.00000 0.00000 0.00000 0.00000 2.63510 R25 2.62337 -0.00000 0.00000 -0.00000 -0.00000 2.62337 R26 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R27 2.63840 -0.00000 0.00000 -0.00000 -0.00000 2.63840 R28 2.60857 -0.00000 0.00000 -0.00000 -0.00000 2.60857 R29 2.05827 -0.00000 0.00000 -0.00000 -0.00000 2.05827 R30 2.58780 -0.00000 0.00000 -0.00000 -0.00000 2.58780 R31 2.60781 0.00000 0.00000 0.00000 0.00000 2.60781 R32 2.05036 0.00000 0.00000 0.00000 0.00000 2.05036 R33 2.65165 0.00000 0.00000 -0.00000 -0.00000 2.65165 R34 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R35 2.76895 0.00000 0.00000 0.00000 0.00000 2.76895 R36 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R37 2.65208 0.00000 0.00000 0.00000 0.00000 2.65208 R38 2.61658 -0.00000 0.00000 -0.00000 -0.00000 2.61658 R39 2.05041 0.00000 0.00000 0.00000 0.00000 2.05041 R40 2.65208 0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R42 2.65338 -0.00000 0.00000 -0.00000 -0.00000 2.65338 R43 2.69215 -0.00000 0.00000 -0.00000 -0.00000 2.69215 R44 2.61505 0.00000 0.00000 0.00000 0.00000 2.61505 R45 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R46 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 A1 1.54884 0.00000 0.00000 0.00000 0.00000 1.54884 A2 1.89631 0.00000 0.00000 0.00000 0.00000 1.89631 A3 1.78270 -0.00000 0.00000 -0.00000 -0.00000 1.78270 A4 1.77507 0.00000 0.00000 0.00000 0.00000 1.77507 A5 1.91582 0.00000 0.00000 -0.00000 -0.00000 1.91582 A6 2.10592 -0.00000 0.00000 -0.00000 -0.00000 2.10592 A7 2.25373 0.00000 0.00000 0.00000 0.00000 2.25373 A8 1.95265 0.00000 0.00000 0.00000 0.00000 1.95265 A9 2.02156 -0.00000 0.00000 -0.00000 -0.00000 2.02156 A10 2.14703 0.00000 0.00000 0.00000 0.00000 2.14703 A11 2.11454 0.00000 0.00000 0.00000 0.00000 2.11454 A12 1.92951 0.00000 0.00000 0.00000 0.00000 1.92951 A13 2.21876 -0.00000 0.00000 -0.00000 -0.00000 2.21876 A14 2.13492 0.00000 0.00000 0.00000 0.00000 2.13492 A15 1.94361 0.00000 0.00000 0.00000 0.00000 1.94361 A16 1.88175 -0.00000 0.00000 0.00000 0.00000 1.88175 A17 1.91140 -0.00000 0.00000 0.00000 0.00000 1.91140 A18 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A19 1.88674 -0.00000 0.00000 -0.00000 -0.00000 1.88674 A20 1.91213 0.00000 0.00000 -0.00000 -0.00000 1.91213 A21 1.81919 0.00000 0.00000 -0.00000 -0.00000 1.81919 A22 1.94315 0.00000 0.00000 0.00000 0.00000 1.94315 A23 1.95902 -0.00000 0.00000 -0.00000 -0.00000 1.95902 A24 1.89905 -0.00000 0.00000 0.00000 0.00000 1.89905 A25 1.93089 0.00000 0.00000 0.00000 0.00000 1.93089 A26 1.91033 0.00000 0.00000 0.00000 0.00000 1.91033 A27 2.08982 0.00000 0.00000 0.00000 0.00000 2.08982 A28 2.12207 0.00000 0.00000 -0.00000 -0.00000 2.12207 A29 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 A30 2.07741 -0.00000 0.00000 0.00000 0.00000 2.07741 A31 2.12491 0.00000 0.00000 -0.00000 -0.00000 2.12491 A32 2.07953 0.00000 0.00000 0.00000 0.00000 2.07953 A33 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 A34 2.08695 -0.00000 0.00000 -0.00000 -0.00000 2.08695 A35 2.12909 0.00000 0.00000 -0.00000 -0.00000 2.12909 A36 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 A37 2.06993 0.00000 0.00000 0.00000 0.00000 2.06993 A38 2.14932 0.00000 0.00000 0.00000 0.00000 2.14932 A39 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A40 2.05433 0.00000 0.00000 0.00000 0.00000 2.05433 A41 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A42 2.13073 -0.00000 0.00000 -0.00000 -0.00000 2.13073 A43 2.23313 -0.00000 0.00000 -0.00000 -0.00000 2.23313 A44 2.04276 0.00000 0.00000 0.00000 0.00000 2.04276 A45 2.00704 0.00000 0.00000 -0.00000 -0.00000 2.00704 A46 1.96753 -0.00000 0.00000 -0.00000 -0.00000 1.96753 A47 2.18605 -0.00000 0.00000 -0.00000 -0.00000 2.18605 A48 2.12814 0.00000 0.00000 0.00000 0.00000 2.12814 A49 1.95272 -0.00000 0.00000 -0.00000 -0.00000 1.95272 A50 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A51 2.23219 0.00000 0.00000 0.00000 0.00000 2.23219 A52 2.00284 0.00000 0.00000 0.00000 0.00000 2.00284 A53 2.09918 -0.00000 0.00000 -0.00000 -0.00000 2.09918 A54 2.18114 0.00000 0.00000 -0.00000 -0.00000 2.18114 A55 2.11974 0.00000 0.00000 0.00000 0.00000 2.11974 A56 2.08572 0.00000 0.00000 0.00000 0.00000 2.08572 A57 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A58 2.10703 -0.00000 0.00000 -0.00000 -0.00000 2.10703 A59 2.10379 -0.00000 0.00000 -0.00000 -0.00000 2.10379 A60 2.07235 0.00000 0.00000 0.00000 0.00000 2.07235 A61 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A62 2.10071 -0.00000 0.00000 -0.00000 -0.00000 2.10071 A63 2.09204 0.00000 0.00000 0.00000 0.00000 2.09204 A64 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A65 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A66 2.09564 -0.00000 0.00000 0.00000 0.00000 2.09564 A67 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A68 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A69 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A70 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A71 2.07642 -0.00000 0.00000 -0.00000 -0.00000 2.07642 A72 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A73 3.14165 0.00000 0.00000 0.00000 0.00000 3.14165 A74 3.14176 0.00000 0.00000 0.00000 0.00000 3.14176 D1 -0.01464 -0.00000 0.00000 -0.00000 -0.00000 -0.01464 D2 3.06950 -0.00000 0.00000 -0.00000 -0.00000 3.06950 D3 0.00537 0.00000 0.00000 0.00000 0.00000 0.00537 D4 3.13758 0.00000 0.00000 0.00000 0.00000 3.13758 D5 -2.98237 -0.00000 0.00000 -0.00000 -0.00000 -2.98237 D6 -0.93793 -0.00000 0.00000 -0.00000 -0.00000 -0.93793 D7 1.21048 -0.00000 0.00000 -0.00000 -0.00000 1.21048 D8 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13434 -0.00000 0.00000 -0.00000 -0.00000 3.13434 D10 -0.01168 -0.00000 0.00000 -0.00000 -0.00000 -0.01168 D11 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D12 -0.01326 0.00000 0.00000 0.00000 0.00000 -0.01325 D13 -3.03336 0.00000 0.00000 0.00000 0.00000 -3.03336 D14 0.00624 -0.00000 0.00000 -0.00000 -0.00000 0.00624 D15 -3.12512 -0.00000 0.00000 -0.00000 -0.00000 -3.12512 D16 0.01659 -0.00000 0.00000 -0.00000 -0.00000 0.01659 D17 -3.12867 -0.00000 0.00000 -0.00000 -0.00000 -3.12867 D18 3.02339 -0.00000 0.00000 -0.00000 -0.00000 3.02339 D19 -0.12187 -0.00000 0.00000 -0.00000 -0.00000 -0.12187 D20 1.72678 0.00000 0.00000 0.00000 0.00000 1.72679 D21 -0.39119 0.00000 0.00000 0.00000 0.00000 -0.39119 D22 -2.47056 0.00000 0.00000 0.00000 0.00000 -2.47056 D23 -1.26726 -0.00000 0.00000 0.00000 0.00000 -1.26726 D24 2.89796 -0.00000 0.00000 0.00000 0.00000 2.89796 D25 0.81859 -0.00000 0.00000 0.00000 0.00000 0.81859 D26 0.02003 0.00000 0.00000 0.00000 0.00000 0.02003 D27 -3.06628 0.00000 0.00000 0.00000 0.00000 -3.06628 D28 -0.01622 0.00000 0.00000 0.00000 0.00000 -0.01622 D29 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D30 1.18760 0.00000 0.00000 0.00000 0.00000 1.18760 D31 -0.88714 0.00000 0.00000 0.00000 0.00000 -0.88714 D32 -2.98636 -0.00000 0.00000 0.00000 0.00000 -2.98636 D33 -3.00493 0.00000 0.00000 0.00000 0.00000 -3.00493 D34 1.20351 0.00000 0.00000 0.00000 0.00000 1.20351 D35 -0.89570 -0.00000 0.00000 0.00000 0.00000 -0.89570 D36 -0.91284 0.00000 0.00000 0.00000 0.00000 -0.91284 D37 -2.98758 0.00000 0.00000 0.00000 0.00000 -2.98757 D38 1.19639 -0.00000 0.00000 0.00000 0.00000 1.19639 D39 -0.08376 -0.00000 0.00000 -0.00000 -0.00000 -0.08376 D40 -3.10291 -0.00000 0.00000 -0.00000 -0.00000 -3.10291 D41 1.91151 -0.00000 0.00000 -0.00000 -0.00000 1.91151 D42 -1.10764 -0.00000 0.00000 -0.00000 -0.00000 -1.10764 D43 -2.25979 0.00000 0.00000 0.00000 0.00000 -2.25979 D44 1.00425 0.00000 0.00000 0.00000 0.00000 1.00425 D45 0.20837 -0.00000 0.00000 0.00000 0.00000 0.20837 D46 -2.95882 -0.00000 0.00000 0.00000 0.00000 -2.95882 D47 -1.81558 0.00000 0.00000 0.00000 0.00000 -1.81558 D48 1.30042 0.00000 0.00000 0.00000 0.00000 1.30042 D49 2.37514 -0.00000 0.00000 0.00000 0.00000 2.37514 D50 -0.79205 -0.00000 0.00000 0.00000 0.00000 -0.79205 D51 -3.04071 -0.00000 0.00000 0.00000 0.00000 -3.04071 D52 0.04472 0.00000 0.00000 0.00000 0.00000 0.04472 D53 -0.01759 -0.00000 0.00000 0.00000 0.00000 -0.01759 D54 3.06785 0.00000 0.00000 0.00000 0.00000 3.06785 D55 -0.01078 0.00000 0.00000 0.00000 0.00000 -0.01078 D56 3.06894 -0.00000 0.00000 -0.00000 -0.00000 3.06894 D57 -3.03161 0.00000 0.00000 0.00000 0.00000 -3.03161 D58 0.04811 -0.00000 0.00000 -0.00000 -0.00000 0.04811 D59 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D60 -0.03618 0.00000 0.00000 0.00000 0.00000 -0.03618 D61 0.05645 0.00000 0.00000 0.00000 0.00000 0.05645 D62 -3.12310 0.00000 0.00000 0.00000 0.00000 -3.12310 D63 -3.12001 -0.00000 0.00000 -0.00000 -0.00000 -3.12001 D64 0.05941 -0.00000 0.00000 -0.00000 -0.00000 0.05941 D65 0.05997 -0.00000 0.00000 -0.00000 -0.00000 0.05997 D66 -3.04379 -0.00000 0.00000 -0.00000 -0.00000 -3.04379 D67 -0.02935 -0.00000 0.00000 -0.00000 -0.00000 -0.02935 D68 3.07257 -0.00000 0.00000 -0.00000 -0.00000 3.07257 D69 3.05396 -0.00000 0.00000 -0.00000 -0.00000 3.05396 D70 -0.02431 0.00000 0.00000 0.00000 0.00000 -0.02431 D71 0.03398 -0.00000 0.00000 -0.00000 -0.00000 0.03398 D72 3.11313 0.00000 0.00000 0.00000 0.00000 3.11313 D73 -3.08245 -0.00000 0.00000 -0.00000 -0.00000 -3.08245 D74 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D75 0.00484 -0.00000 0.00000 -0.00000 -0.00000 0.00484 D76 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D77 -3.12646 -0.00000 0.00000 -0.00000 -0.00000 -3.12646 D78 0.00882 0.00000 0.00000 0.00000 0.00000 0.00882 D79 -3.08499 -0.00000 0.00000 -0.00000 -0.00000 -3.08499 D80 0.05362 -0.00000 0.00000 -0.00000 -0.00000 0.05362 D81 0.06324 -0.00000 0.00000 -0.00000 -0.00000 0.06324 D82 -3.08134 -0.00000 0.00000 -0.00000 -0.00000 -3.08134 D83 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 D84 0.00436 -0.00000 0.00000 -0.00000 -0.00000 0.00436 D85 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D86 -3.13426 -0.00000 0.00000 -0.00000 -0.00000 -3.13426 D87 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D88 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D89 -0.00174 0.00000 0.00000 0.00000 0.00000 -0.00174 D90 3.14023 -0.00000 0.00000 -0.00000 -0.00000 3.14023 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D93 3.13536 0.00000 0.00000 0.00000 0.00000 3.13536 D94 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D95 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D97 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D99 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D100 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D101 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D102 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D103 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D104 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D105 -3.14077 -0.00000 0.00000 -0.00000 -0.00000 -3.14077 D106 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000002 0.000006 YES RMS Displacement 0.000000 0.000004 YES Predicted change in Energy=-1.548650D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7865 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6889 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3509 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3737 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9671 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4163 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3607 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3225 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3618 -DE/DX = 0.0 ! ! R10 R(7,11) 1.325 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3502 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4431 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3443 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3426 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1689 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0814 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0802 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5509 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0883 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0928 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5605 -DE/DX = 0.0 ! ! R22 R(14,21) 1.477 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3962 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3944 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3882 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0832 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3962 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3804 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0892 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3694 -DE/DX = 0.0 ! ! R31 R(21,22) 1.38 -DE/DX = 0.0 ! ! R32 R(21,36) 1.085 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4032 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0816 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4653 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4028 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4034 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3846 -DE/DX = 0.0 ! ! R39 R(26,38) 1.085 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4034 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0843 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4041 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4246 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3838 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0846 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0844 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.7422 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.6505 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.141 -DE/DX = 0.0 ! ! A4 A(8,7,11) 101.7038 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7681 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.6605 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.1293 -DE/DX = 0.0 ! ! A8 A(22,9,24) 111.8785 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.8267 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.016 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.1545 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.5526 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.1253 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.3217 -DE/DX = 0.0 ! ! A15 A(8,13,14) 111.3609 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.8162 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.515 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.4784 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.102 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.5568 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.2317 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.3345 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.2437 -DE/DX = 0.0 ! ! A24 A(13,14,15) 108.8077 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.6318 -DE/DX = 0.0 ! ! A26 A(15,14,21) 109.4537 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.7381 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.5854 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.3154 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.0267 -DE/DX = 0.0 ! ! A31 A(15,16,34) 121.7481 -DE/DX = 0.0 ! ! A32 A(17,16,34) 119.1482 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.4037 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.5732 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.9877 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.2168 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.5983 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.147 -DE/DX = 0.0 ! ! A39 A(18,19,20) 120.2619 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.7044 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.1188 -DE/DX = 0.0 ! ! A42 A(15,20,19) 122.0817 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.949 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0415 -DE/DX = 0.0 ! ! A45 A(22,21,36) 114.9949 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7313 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.2512 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.9335 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.8826 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.22 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.8949 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.7545 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.2741 -DE/DX = 0.0 ! ! A54 A(23,24,25) 124.9704 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.4519 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.5029 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.045 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.7238 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.5385 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.737 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7729 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.362 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.865 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.9545 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9739 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.0716 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.7614 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.8164 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4222 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7424 -DE/DX = 0.0 ! ! A71 A(25,30,41) 118.9701 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2875 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.003 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 180.0098 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.8387 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 175.8692 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.3079 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7698 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -170.8774 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -53.7397 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 69.3556 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1823 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.5844 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.669 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.5534 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.7595 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -173.799 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3578 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.0564 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.9503 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.2595 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 173.2274 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -6.9824 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 98.9375 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -22.4133 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -141.5525 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -72.6085 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 166.0407 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 46.9015 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 1.1477 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -175.6846 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.9296 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.4135 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 68.0444 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -50.8294 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -171.1058 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -172.1699 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 68.9563 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -51.3201 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -52.3017 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -171.1754 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 68.5482 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -4.7991 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -177.7834 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 109.5213 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.463 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -129.4767 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.539 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 11.9385 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -169.5281 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -104.0249 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 74.5084 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 136.0855 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -45.3811 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -174.2201 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) 2.5624 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.0077 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.7748 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) -0.6179 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 175.8375 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.6986 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 2.7567 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.8983 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.0732 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.2344 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -178.9405 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.7635 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 3.404 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 3.4362 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -174.3963 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.6818 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 176.0452 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.979 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.3928 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 1.9471 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) 178.3689 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.6116 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) -0.1898 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2775 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.9159 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.1332 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.5052 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -176.7567 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 3.0719 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.6235 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.5479 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) 179.9233 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.2497 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.094 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.5797 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) -179.9323 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.0894 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.0996 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9221 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0365 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.918 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.643 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2385 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0169 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.9362 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8652 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.0541 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0114 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9884 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9306 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0692 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0475 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) -179.9745 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9527 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0253 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175388 5.357456 7.775086 2 9 0 0.039504 7.367942 1.070100 3 9 0 2.828781 10.167546 4.825059 4 8 0 2.568968 5.935575 5.052153 5 1 0 1.619453 5.752292 5.047708 6 7 0 4.946519 6.168229 1.652420 7 7 0 4.799205 8.214827 2.636262 8 7 0 4.641299 7.222421 3.555392 9 7 0 1.772765 7.738474 8.786586 10 7 0 0.083649 9.096942 16.079891 11 6 0 4.982187 7.522208 1.521624 12 6 0 4.720402 6.019699 2.946974 13 6 0 4.279302 7.531845 4.917680 14 6 0 2.759632 7.335086 5.156988 15 6 0 1.972475 8.099968 4.047709 16 6 0 1.290979 7.382823 3.062563 17 6 0 0.697458 8.074202 2.015228 18 6 0 0.724912 9.468056 1.939455 19 6 0 1.427108 10.160488 2.905349 20 6 0 2.045896 9.487015 3.924568 21 6 0 2.370126 7.854616 6.483627 22 6 0 2.086175 7.135508 7.626712 23 6 0 1.806097 5.513090 9.415787 24 6 0 1.626137 6.854439 9.786396 25 6 0 1.295640 7.315350 11.137445 26 6 0 1.202729 6.420557 12.213812 27 6 0 0.890932 6.872819 13.484814 28 6 0 0.665584 8.240911 13.701912 29 6 0 0.757218 9.145049 12.631557 30 6 0 1.069625 8.681523 11.365653 31 6 0 0.345839 8.711091 15.008145 32 1 0 5.157580 8.018517 0.576962 33 1 0 4.610904 5.090797 3.487319 34 1 0 1.257021 6.300160 3.066429 35 1 0 0.163782 9.958144 1.144925 36 1 0 2.317266 8.932576 6.595163 37 1 0 1.725600 4.634464 10.041413 38 1 0 1.379403 5.360239 12.066136 39 1 0 0.821941 6.176156 14.312876 40 1 0 0.582811 10.201895 12.801906 41 1 0 1.143015 9.372310 10.532974 42 1 0 4.564839 8.563923 5.111879 43 1 0 4.818857 6.868767 5.598364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318531 0.000000 3 F 5.680365 5.451382 0.000000 4 O 2.811315 4.930174 4.246016 0.000000 5 H 2.811325 4.574706 4.583286 0.967053 0.000000 6 N 6.769310 5.084997 5.526752 4.155125 4.771830 7 N 6.438672 5.081813 3.533626 4.000685 4.689347 8 N 5.231121 5.232052 3.683889 2.861961 3.676934 9 N 2.618106 7.917427 4.765423 4.222603 4.236464 10 N 9.344994 15.109111 11.634139 11.738061 11.629894 11 C 7.188189 4.965661 4.748437 4.561323 5.184000 12 C 5.497848 5.220270 4.930524 3.011233 3.755060 13 C 4.161633 5.727707 3.009902 2.343374 3.202892 14 C 3.332687 4.909463 2.852680 1.416325 1.953763 15 C 4.632050 3.624693 2.369052 2.459535 2.576084 16 C 5.205013 2.352939 3.636744 2.772409 2.589851 17 C 6.537656 1.350916 4.101192 4.159229 3.929030 18 C 7.283921 2.374035 3.638992 5.056467 4.926292 19 C 6.880652 3.618273 2.376978 4.874680 4.904986 20 C 5.647700 4.082164 1.373650 3.762683 3.923195 21 C 2.818083 5.913961 2.882856 2.402369 2.654268 22 C 1.786461 6.872558 4.194517 2.881194 2.963507 23 C 1.688933 8.729938 6.616994 4.449917 4.378603 24 C 2.566710 8.874396 6.085877 4.913888 4.865175 25 C 3.989080 10.145545 7.094487 6.368353 6.295466 26 C 4.666748 11.244241 8.442608 7.306926 7.209249 27 C 6.045423 12.453723 9.465825 8.648931 8.542311 28 C 6.761736 12.677410 9.337550 9.151818 9.055293 29 C 6.319997 11.719237 8.141147 8.427961 8.352784 30 C 5.016403 10.430008 6.934137 7.046172 6.985637 31 C 8.179930 14.005963 10.582131 10.572018 10.468376 32 H 8.233329 5.182772 5.299807 5.573769 6.135283 33 H 4.938400 5.650313 5.544266 2.707741 3.438194 34 H 4.889124 2.570572 4.529888 2.407743 2.087338 35 H 8.316966 2.594261 4.548567 6.101837 5.919450 36 H 3.767470 6.177589 2.218122 3.380274 3.604964 37 H 2.421005 9.528866 7.683902 5.224641 5.118387 38 H 4.364254 11.257843 8.811589 7.137369 7.033467 39 H 6.726424 13.319297 10.487005 9.427140 9.309082 40 H 7.160573 12.081463 8.287077 9.066696 9.000065 41 H 4.979035 9.735564 6.004539 6.624491 6.589360 42 H 4.804537 6.184255 2.380707 3.300800 4.072430 43 H 3.743008 6.602770 3.929420 2.496236 3.433064 6 7 8 9 10 6 N 0.000000 7 N 2.275568 0.000000 8 N 2.196767 1.361839 0.000000 9 N 7.964591 6.871153 5.988338 0.000000 10 N 15.504090 14.273954 13.459164 7.608604 0.000000 11 C 1.360749 1.324998 2.083816 7.945240 15.440810 12 C 1.322521 2.218409 1.350174 6.763418 14.263324 13 C 3.600910 2.437547 1.443126 4.614527 12.026970 14 C 4.292555 3.359741 2.473555 3.782937 11.383095 15 C 4.279481 3.161610 2.852207 4.756839 12.220271 16 C 4.102038 3.630649 3.390170 5.755262 13.185093 17 C 4.671068 4.150878 4.318740 6.864422 14.115152 18 C 5.365931 4.319257 4.795020 7.139515 14.159834 19 C 5.467560 3.902440 4.402932 6.369818 13.285503 20 C 4.958892 3.295285 3.464216 5.174091 12.318866 21 C 5.729072 4.564252 3.759316 2.382005 9.942818 22 C 6.693979 5.781872 4.807479 1.344285 8.905817 23 C 8.400079 7.887968 6.730854 2.312863 7.760227 24 C 8.812343 7.939989 6.931956 1.342623 6.856835 25 C 10.227927 9.238730 8.287918 2.435820 5.391732 26 C 11.208150 10.386698 9.350667 3.715874 4.833420 27 C 12.527960 11.608905 10.619835 4.858017 3.511817 28 C 12.954253 11.812540 10.945112 5.063469 2.593497 29 C 12.122423 10.821686 10.057800 4.218244 3.513833 30 C 10.756107 9.504201 8.711257 2.834666 4.834125 31 C 14.352972 13.158353 12.322040 6.456772 1.168873 32 H 2.150517 2.099449 3.125918 8.884443 16.347740 33 H 2.154148 3.243350 2.132927 6.568673 13.968469 34 H 3.953381 4.049452 3.541608 5.920721 13.362222 35 H 6.123363 5.172077 5.774313 8.118544 14.959991 36 H 6.243820 4.727376 4.191177 2.554349 9.745570 37 H 9.116027 8.780792 7.567515 3.348386 7.685893 38 H 11.037330 10.429106 9.302712 4.070157 5.634906 39 H 13.315380 12.502725 11.463229 5.821063 3.492623 40 H 12.634217 11.183324 10.528371 4.858727 3.495036 41 H 10.178262 8.778698 8.096089 2.473030 5.653882 42 H 4.225268 2.511071 2.056241 4.688338 11.860121 43 H 4.009680 3.253662 2.080945 4.494422 11.715348 11 12 13 14 15 11 C 0.000000 12 C 2.087507 0.000000 13 C 3.468045 2.522863 0.000000 14 C 4.265048 3.234041 1.550929 0.000000 15 C 3.971559 3.618043 2.530032 1.560500 0.000000 16 C 4.002367 3.692209 3.520475 2.558483 1.396155 17 C 4.348246 4.612289 4.641981 3.830079 2.399440 18 C 4.699500 5.373100 5.025180 4.363733 2.805854 19 C 4.638297 5.290902 4.369697 3.850765 2.418295 20 C 4.272752 4.486753 3.130027 2.580519 1.394437 21 C 5.617369 4.625866 2.490246 1.477023 2.480327 22 C 6.768199 5.484900 3.507954 2.567666 3.708419 23 C 8.743106 7.113042 5.515893 4.729299 5.961197 24 C 8.945135 7.553076 5.585925 4.790329 5.882501 25 C 10.300361 8.971706 6.901781 6.157071 7.165060 26 C 11.393894 9.920130 7.995861 7.284166 8.372465 27 C 12.660094 11.244498 9.236404 8.547422 9.577817 28 C 12.942527 11.706580 9.524939 8.844279 9.743277 29 C 11.996440 10.920887 8.631998 7.947000 8.732209 30 C 10.656315 9.554456 7.293842 6.573928 7.396326 31 C 14.310675 13.109243 10.894046 10.235482 11.097323 32 H 1.081421 3.131031 4.455340 5.214774 4.711434 33 H 3.148582 1.080195 2.848615 3.354376 4.041096 34 H 4.213869 3.476771 3.752114 2.774770 2.171197 35 H 5.412275 6.286614 6.087538 5.451194 3.892345 36 H 5.901842 5.250638 2.936934 2.194541 2.702154 37 H 9.567195 7.824243 6.416295 5.676283 6.927853 38 H 11.350811 9.734284 8.014095 7.317198 8.494294 39 H 13.517974 12.016913 10.102521 9.430167 10.507066 40 H 12.400806 11.477373 9.107921 8.449965 9.109622 41 H 9.968277 9.032446 6.689927 5.972014 6.660744 42 H 3.761553 3.344262 1.088315 2.184227 2.840433 43 H 4.132006 2.785764 1.092759 2.157006 3.467316 16 17 18 19 20 16 C 0.000000 17 C 1.388230 0.000000 18 C 2.435160 1.396183 0.000000 19 C 2.785439 2.382708 1.380396 0.000000 20 C 2.395950 2.731283 2.384540 1.369405 0.000000 21 C 3.618125 4.776256 5.095039 4.360092 3.052645 22 C 4.639499 5.856486 6.295928 5.645895 4.386009 23 C 6.642642 7.909275 8.526797 8.007979 6.782556 24 C 6.752884 7.920941 8.319717 7.636647 6.439541 25 C 8.075165 9.173250 9.463768 8.710884 7.569981 26 C 9.202124 10.344126 10.727441 10.034187 8.878382 27 C 10.442387 11.533956 11.834616 11.091498 9.978290 28 C 10.692201 11.687916 11.826445 10.992291 9.952612 29 C 9.744536 10.670366 10.697029 9.801989 8.808478 30 C 8.406956 9.377515 9.465235 8.596038 7.547958 31 C 12.056306 13.013268 13.096082 12.237139 11.240015 32 H 4.640358 4.686619 4.858610 4.891405 4.800576 33 H 4.056563 5.136420 6.054521 6.014733 5.108541 34 H 1.083202 2.136670 3.404230 3.867430 3.393343 35 H 3.402968 2.142773 1.089188 2.176243 3.389798 36 H 3.991774 4.933192 4.949540 3.989345 2.741008 37 H 7.513103 8.792526 9.487187 9.030473 7.814451 38 H 9.228380 10.433187 10.947703 10.342373 9.152029 39 H 11.324556 12.443882 12.804202 12.098463 10.971636 40 H 10.163831 10.995119 10.888138 9.932592 9.025453 41 H 7.732204 8.627606 8.604217 7.673499 6.670785 42 H 4.038918 4.978525 5.062290 4.154894 2.933749 43 H 4.374982 5.592662 6.074892 5.439827 4.164869 21 22 23 24 25 21 C 0.000000 22 C 1.379995 0.000000 23 C 3.794526 2.431352 0.000000 24 C 3.530177 2.225954 1.403194 0.000000 25 C 4.806594 3.603129 2.544172 1.465265 0.000000 26 C 6.021159 4.725793 3.002748 2.501974 1.402802 27 C 7.222780 5.984561 4.386727 3.770830 2.422760 28 C 7.426864 6.336249 5.206980 4.263359 2.798236 29 C 6.485655 5.554534 4.963108 3.754578 2.422822 30 C 5.119497 4.171716 3.792536 2.478305 1.403421 31 C 8.803334 7.745760 6.605607 5.687969 4.222859 32 H 6.533411 7.740297 9.779285 9.931759 11.266447 33 H 4.651628 5.262098 6.572063 7.190107 8.629255 34 H 3.915684 4.709722 6.421472 6.752882 8.134703 35 H 6.147726 7.326420 9.532201 9.297661 10.397881 36 H 1.085004 2.084934 4.462073 3.870437 4.928637 37 H 4.841759 3.495142 1.081606 2.236787 2.928020 38 H 6.194179 4.833177 2.688826 2.736919 2.166089 39 H 8.155442 6.871931 5.038819 4.647130 3.406687 40 H 6.973153 6.200441 5.911609 4.624640 3.407448 41 H 4.495153 3.786712 4.072022 2.670292 2.149364 42 H 2.683575 3.809006 5.953307 5.780088 6.968073 43 H 2.784219 3.413634 5.048494 5.266239 6.579810 26 27 28 29 30 26 C 0.000000 27 C 1.384632 0.000000 28 C 2.411775 1.403420 0.000000 29 C 2.792104 2.430834 1.404108 0.000000 30 C 2.418482 2.791806 2.411533 1.383823 0.000000 31 C 3.713369 2.448858 1.424624 2.450658 3.713824 32 H 12.393974 13.642931 13.874141 12.881984 11.556245 33 H 9.462325 10.814976 11.394151 10.719372 9.354257 34 H 9.148336 10.440531 10.827271 9.991739 8.636152 35 H 11.666799 12.740520 12.683793 11.530655 10.339903 36 H 6.254730 7.331052 7.328870 6.238345 4.937328 37 H 2.860566 4.190933 5.246842 5.290745 4.308434 38 H 1.085033 2.130528 3.388742 3.877061 3.408455 39 H 2.147278 1.084337 2.158921 3.412528 3.876124 40 H 3.876683 3.412338 2.159240 1.084602 2.147404 41 H 3.397298 3.876127 3.398554 2.145819 1.084402 42 H 8.144645 9.298573 9.439130 8.448742 7.165196 43 H 7.552577 8.810488 9.208688 8.434700 7.113680 31 32 33 34 35 31 C 0.000000 32 H 15.227986 0.000000 33 H 12.807293 4.164202 0.000000 34 H 12.216686 4.936047 3.590020 0.000000 35 H 13.920387 5.387277 6.996769 4.274132 0.000000 36 H 8.643718 6.717264 5.447820 4.528322 5.949318 37 H 6.571991 10.621023 7.175609 7.186411 10.484672 38 H 4.577323 12.383141 9.171222 9.049483 11.911814 39 H 2.671324 14.521274 11.520717 11.255542 13.716105 40 H 2.673227 13.234232 11.362675 10.509881 11.667056 41 H 4.593459 10.819965 8.944208 8.074676 9.457143 42 H 10.759075 4.605897 3.834570 4.500017 6.086862 43 H 10.580455 5.162474 2.767840 4.406891 7.144725 36 37 38 39 40 36 H 0.000000 37 H 5.540801 0.000000 38 H 6.600964 2.178556 0.000000 39 H 8.330483 4.630206 2.454450 0.000000 40 H 6.568346 6.318432 4.961608 4.306599 0.000000 41 H 4.132624 4.798773 4.301533 4.960459 2.479938 42 H 2.718018 6.913916 8.292906 10.216118 8.813399 43 H 3.392768 5.856708 7.479143 9.612375 8.996935 41 42 43 41 H 0.000000 42 H 6.461473 0.000000 43 H 6.643035 1.781782 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): 0.3450100 0.0570259 0.0542941 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.60619 -24.52934 -24.52603 -19.02718 -14.28600 Alpha occ. eigenvalues -- -14.22077 -14.21947 -14.20165 -14.18989 -10.17486 Alpha occ. eigenvalues -- -10.15774 -10.15103 -10.14362 -10.13914 -10.13216 Alpha occ. eigenvalues -- -10.13158 -10.12808 -10.12083 -10.11776 -10.11729 Alpha occ. eigenvalues -- -10.11242 -10.10780 -10.09883 -10.09807 -10.09742 Alpha occ. eigenvalues -- -10.09388 -10.08921 -10.07874 -10.07417 -10.05437 Alpha occ. eigenvalues -- -7.95926 -5.87059 -5.86644 -5.86309 -1.20178 Alpha occ. eigenvalues -- -1.19341 -1.05136 -1.04093 -0.95899 -0.88076 Alpha occ. eigenvalues -- -0.87750 -0.85092 -0.83709 -0.81718 -0.79985 Alpha occ. eigenvalues -- -0.79787 -0.77356 -0.74137 -0.74016 -0.71594 Alpha occ. eigenvalues -- -0.70861 -0.68457 -0.63875 -0.62580 -0.60015 Alpha occ. eigenvalues -- -0.59716 -0.58281 -0.57675 -0.56715 -0.55816 Alpha occ. eigenvalues -- -0.54449 -0.53227 -0.51451 -0.50955 -0.49869 Alpha occ. eigenvalues -- -0.49129 -0.47843 -0.46694 -0.46137 -0.45815 Alpha occ. eigenvalues -- -0.44470 -0.43474 -0.42578 -0.42455 -0.41936 Alpha occ. eigenvalues -- -0.41697 -0.40818 -0.40639 -0.40153 -0.39625 Alpha occ. eigenvalues -- -0.39084 -0.38992 -0.38526 -0.38159 -0.37935 Alpha occ. eigenvalues -- -0.37223 -0.35534 -0.35115 -0.33976 -0.33848 Alpha occ. eigenvalues -- -0.33607 -0.33524 -0.32507 -0.31820 -0.31252 Alpha occ. eigenvalues -- -0.30595 -0.29921 -0.29409 -0.28394 -0.27536 Alpha occ. eigenvalues -- -0.27270 -0.25873 -0.25390 -0.24985 -0.24007 Alpha occ. eigenvalues -- -0.23764 -0.21390 -0.17854 Alpha virt. eigenvalues -- -0.16811 -0.09751 -0.05190 -0.04174 -0.03078 Alpha virt. eigenvalues -- -0.02462 -0.01481 -0.01318 -0.00242 0.00541 Alpha virt. eigenvalues -- 0.01756 0.04876 0.06891 0.07191 0.08330 Alpha virt. eigenvalues -- 0.08899 0.10288 0.10665 0.10881 0.11842 Alpha virt. eigenvalues -- 0.12988 0.13249 0.13412 0.13665 0.14195 Alpha virt. eigenvalues -- 0.14905 0.15536 0.15760 0.16571 0.16792 Alpha virt. eigenvalues -- 0.17857 0.18328 0.19150 0.19631 0.20414 Alpha virt. eigenvalues -- 0.21238 0.21699 0.23064 0.23765 0.23985 Alpha virt. eigenvalues -- 0.25204 0.27297 0.27646 0.28150 0.28361 Alpha virt. eigenvalues -- 0.30678 0.31246 0.32361 0.33644 0.34386 Alpha virt. eigenvalues -- 0.35282 0.36506 0.36809 0.37842 0.38639 Alpha virt. eigenvalues -- 0.39030 0.39946 0.42762 0.44165 0.44999 Alpha virt. eigenvalues -- 0.46050 0.47185 0.47682 0.48554 0.48886 Alpha virt. eigenvalues -- 0.49292 0.50371 0.51039 0.51861 0.52057 Alpha virt. eigenvalues -- 0.52721 0.53202 0.53266 0.53620 0.54244 Alpha virt. eigenvalues -- 0.54656 0.55094 0.55536 0.56527 0.56650 Alpha virt. eigenvalues -- 0.57287 0.57714 0.57859 0.58370 0.58952 Alpha virt. eigenvalues -- 0.59351 0.59588 0.60098 0.60592 0.61106 Alpha virt. eigenvalues -- 0.62165 0.62608 0.63224 0.63935 0.64289 Alpha virt. eigenvalues -- 0.64624 0.64725 0.65359 0.65547 0.65862 Alpha virt. eigenvalues -- 0.69004 0.69056 0.69322 0.69658 0.70861 Alpha virt. eigenvalues -- 0.71003 0.71317 0.72321 0.73339 0.74182 Alpha virt. eigenvalues -- 0.74537 0.75076 0.75516 0.75963 0.76468 Alpha virt. eigenvalues -- 0.76920 0.77424 0.77797 0.77971 0.79195 Alpha virt. eigenvalues -- 0.80015 0.80634 0.81110 0.81471 0.82235 Alpha virt. eigenvalues -- 0.82690 0.82811 0.83739 0.84169 0.84550 Alpha virt. eigenvalues -- 0.85036 0.85745 0.86316 0.86588 0.86894 Alpha virt. eigenvalues -- 0.87736 0.88668 0.89149 0.89735 0.90930 Alpha virt. eigenvalues -- 0.91259 0.91742 0.92675 0.93967 0.95359 Alpha virt. eigenvalues -- 0.96782 0.97088 0.98389 0.99039 1.00626 Alpha virt. eigenvalues -- 1.01077 1.01995 1.03407 1.04566 1.05828 Alpha virt. eigenvalues -- 1.06893 1.08429 1.09803 1.10240 1.12216 Alpha virt. eigenvalues -- 1.12910 1.14331 1.15223 1.16039 1.16908 Alpha virt. eigenvalues -- 1.18376 1.19443 1.19582 1.20614 1.21279 Alpha virt. eigenvalues -- 1.21704 1.22816 1.23319 1.24188 1.25834 Alpha virt. eigenvalues -- 1.26924 1.27275 1.27752 1.28306 1.29635 Alpha virt. eigenvalues -- 1.30091 1.31763 1.32583 1.32874 1.33010 Alpha virt. eigenvalues -- 1.33277 1.33656 1.35476 1.35660 1.36120 Alpha virt. eigenvalues -- 1.36644 1.37697 1.38858 1.39567 1.40000 Alpha virt. eigenvalues -- 1.40877 1.43245 1.43901 1.44661 1.45259 Alpha virt. eigenvalues -- 1.46700 1.46958 1.47546 1.48841 1.49573 Alpha virt. eigenvalues -- 1.50381 1.51438 1.53154 1.53588 1.55649 Alpha virt. eigenvalues -- 1.56572 1.58095 1.60851 1.61504 1.63541 Alpha virt. eigenvalues -- 1.65649 1.66997 1.67869 1.68141 1.71186 Alpha virt. eigenvalues -- 1.71589 1.72460 1.74001 1.74647 1.74874 Alpha virt. eigenvalues -- 1.75598 1.76822 1.77552 1.78237 1.79058 Alpha virt. eigenvalues -- 1.79498 1.80876 1.81519 1.82351 1.83039 Alpha virt. eigenvalues -- 1.83502 1.85469 1.85609 1.85821 1.86738 Alpha virt. eigenvalues -- 1.87590 1.87954 1.89263 1.90294 1.90698 Alpha virt. eigenvalues -- 1.91214 1.91349 1.91804 1.93121 1.93828 Alpha virt. eigenvalues -- 1.94922 1.95806 1.96111 1.96523 1.96999 Alpha virt. eigenvalues -- 1.99212 1.99400 2.00674 2.01193 2.01752 Alpha virt. eigenvalues -- 2.03062 2.04346 2.05193 2.05219 2.06488 Alpha virt. eigenvalues -- 2.07093 2.07395 2.09047 2.10036 2.10667 Alpha virt. eigenvalues -- 2.11598 2.13157 2.13558 2.15233 2.16270 Alpha virt. eigenvalues -- 2.17663 2.19707 2.21874 2.23125 2.23679 Alpha virt. eigenvalues -- 2.24163 2.25677 2.25849 2.27576 2.28238 Alpha virt. eigenvalues -- 2.28816 2.30039 2.30489 2.31227 2.31763 Alpha virt. eigenvalues -- 2.32400 2.33227 2.35141 2.36503 2.37616 Alpha virt. eigenvalues -- 2.38033 2.39193 2.40127 2.40421 2.40902 Alpha virt. eigenvalues -- 2.41766 2.44371 2.45148 2.45689 2.46822 Alpha virt. eigenvalues -- 2.47807 2.48216 2.48969 2.49483 2.51244 Alpha virt. eigenvalues -- 2.51845 2.52902 2.53625 2.54198 2.55205 Alpha virt. eigenvalues -- 2.56424 2.57631 2.57873 2.61178 2.61449 Alpha virt. eigenvalues -- 2.61672 2.62816 2.63224 2.64083 2.64679 Alpha virt. eigenvalues -- 2.65353 2.65932 2.66137 2.67895 2.68341 Alpha virt. eigenvalues -- 2.69337 2.69648 2.71404 2.72813 2.73460 Alpha virt. eigenvalues -- 2.74254 2.77100 2.78580 2.80283 2.81122 Alpha virt. eigenvalues -- 2.83081 2.83324 2.85045 2.85634 2.86627 Alpha virt. eigenvalues -- 2.88110 2.91015 2.92499 2.93863 2.96777 Alpha virt. eigenvalues -- 2.97934 2.99819 3.01492 3.02692 3.07373 Alpha virt. eigenvalues -- 3.10197 3.10693 3.11577 3.12406 3.16977 Alpha virt. eigenvalues -- 3.18968 3.21223 3.22107 3.24427 3.26580 Alpha virt. eigenvalues -- 3.30384 3.30757 3.35441 3.37940 3.40359 Alpha virt. eigenvalues -- 3.45042 3.45253 3.46001 3.47745 3.48714 Alpha virt. eigenvalues -- 3.49171 3.54113 3.55220 3.57067 3.70928 Alpha virt. eigenvalues -- 3.85688 3.89213 4.01457 4.11797 4.12846 Alpha virt. eigenvalues -- 4.13747 4.17056 4.18692 4.20355 4.22415 Alpha virt. eigenvalues -- 4.23141 4.25854 4.26676 4.30215 4.32656 Alpha virt. eigenvalues -- 4.36613 4.39784 4.42105 4.46238 4.49839 Alpha virt. eigenvalues -- 4.50693 4.51191 4.55570 4.61171 4.71119 Alpha virt. eigenvalues -- 4.73619 4.78730 4.87426 4.99473 5.25482 Alpha virt. eigenvalues -- 5.53302 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.269686 -0.000000 -0.000004 0.018395 -0.003641 0.000000 2 F -0.000000 9.160507 0.000000 0.000000 0.000001 0.000000 3 F -0.000004 0.000000 9.191736 0.000010 0.000002 -0.000000 4 O 0.018395 0.000000 0.000010 8.254568 0.287180 -0.000067 5 H -0.003641 0.000001 0.000002 0.287180 0.368707 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000067 0.000004 6.797143 7 N 0.000000 0.000000 -0.000061 0.000113 -0.000001 -0.069427 8 N -0.000033 -0.000000 -0.000417 -0.000809 -0.000181 -0.082183 9 N -0.069331 -0.000000 -0.000005 0.000212 -0.000000 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000003 0.000011 0.000001 0.000002 0.443265 12 C 0.000008 -0.000000 -0.000011 0.003183 -0.000262 0.499673 13 C -0.000361 0.000000 -0.001472 -0.068492 0.007859 0.005590 14 C -0.001069 -0.000022 -0.002660 0.184738 -0.017549 -0.000030 15 C 0.000633 0.003915 -0.054998 -0.036638 -0.005097 -0.000084 16 C 0.000007 -0.036488 0.002214 -0.001901 0.001858 -0.000372 17 C -0.000004 0.244993 0.000107 0.000906 0.000042 -0.000042 18 C 0.000000 -0.039224 0.002021 -0.000004 -0.000024 -0.000001 19 C -0.000001 0.003964 -0.036579 -0.000096 0.000017 0.000004 20 C -0.000043 0.000034 0.221712 0.002177 0.000244 0.000021 21 C -0.070316 0.000000 -0.001298 -0.050975 -0.004369 -0.000001 22 C 0.245751 0.000000 0.000808 -0.006678 0.001216 0.000000 23 C 0.303085 0.000000 0.000000 0.000571 -0.000113 0.000000 24 C -0.074158 0.000000 -0.000000 0.000022 -0.000001 -0.000000 25 C 0.001578 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000130 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000001 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 0.000013 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000102 -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 -0.039317 33 H 0.000031 0.000000 0.000000 0.003148 -0.000116 -0.027318 34 H -0.000003 -0.001154 -0.000018 0.008621 -0.001436 0.000044 35 H -0.000000 -0.000057 -0.000013 -0.000000 0.000000 0.000000 36 H 0.003968 -0.000000 0.015060 0.002598 0.000016 -0.000000 37 H -0.028154 0.000000 0.000000 -0.000000 -0.000000 0.000000 38 H 0.000020 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 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-0.007988 -0.000144 -0.000129 -0.008773 0.000000 25 C -0.003278 -0.034690 0.001436 0.001543 -0.036087 0.000000 26 C 0.001466 0.372032 -0.023957 0.000414 0.003504 0.000000 27 C 0.000081 -0.025453 0.376364 0.003216 0.000464 -0.000000 28 C -0.000000 0.002353 -0.035546 -0.036203 0.002460 0.000000 29 C 0.000000 0.000536 0.003112 0.376730 -0.029854 -0.000000 30 C -0.000162 0.003580 0.000491 -0.024040 0.376405 0.000000 31 C 0.000000 -0.000168 -0.003417 -0.003581 -0.000148 0.000000 32 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000019 33 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000096 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000003 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000058 -0.000056 37 H 0.432765 0.000604 0.000001 0.000000 -0.000005 0.000000 38 H 0.000604 0.521772 -0.003606 0.000016 -0.000137 0.000000 39 H 0.000001 -0.003606 0.492055 -0.000131 0.000016 0.000000 40 H 0.000000 0.000016 -0.000131 0.493660 -0.003440 0.000000 41 H -0.000005 -0.000137 0.000016 -0.003440 0.502058 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.490989 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018232 43 1 S 0.000665 2 F -0.000000 3 F 0.000139 4 O -0.001497 5 H -0.000190 6 N 0.000078 7 N 0.002460 8 N -0.035583 9 N -0.000021 10 N 0.000000 11 C -0.000242 12 C -0.001476 13 C 0.390628 14 C -0.038941 15 C 0.005308 16 C 0.000020 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000031 21 C -0.002824 22 C 0.001088 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 0.000005 33 H 0.000523 34 H -0.000009 35 H -0.000000 36 H 0.000126 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018232 43 H 0.504489 Mulliken charges: 1 1 S 0.402990 2 F -0.336467 3 F -0.346098 4 O -0.602002 5 H 0.366011 6 N -0.526803 7 N -0.302799 8 N -0.272845 9 N -0.512439 10 N -0.527862 11 C 0.189055 12 C 0.264386 13 C -0.083759 14 C 0.234510 15 C -0.012790 16 C -0.248756 17 C 0.412450 18 C -0.249563 19 C -0.198301 20 C 0.352191 21 C -0.118756 22 C 0.076821 23 C -0.375750 24 C 0.319112 25 C 0.065909 26 C -0.158952 27 C -0.137041 28 C 0.063017 29 C -0.131261 30 C -0.145907 31 C 0.279706 32 H 0.174108 33 H 0.202240 34 H 0.161689 35 H 0.160805 36 H 0.208748 37 H 0.235930 38 H 0.167571 39 H 0.192615 40 H 0.191249 41 H 0.180117 42 H 0.193461 43 H 0.193461 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.402990 2 F -0.336467 3 F -0.346098 4 O -0.235990 6 N -0.526803 7 N -0.302799 8 N -0.272845 9 N -0.512439 10 N -0.527862 11 C 0.363163 12 C 0.466626 13 C 0.303162 14 C 0.234510 15 C -0.012790 16 C -0.087067 17 C 0.412450 18 C -0.088758 19 C -0.198301 20 C 0.352191 21 C 0.089992 22 C 0.076821 23 C -0.139820 24 C 0.319112 25 C 0.065909 26 C 0.008619 27 C 0.055574 28 C 0.063017 29 C 0.059988 30 C 0.034210 31 C 0.279706 Electronic spatial extent (au): = 102079.2128 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0070 Y= -9.2897 Z= 6.2008 Tot= 11.1691 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.5572 YY= -314.5185 ZZ= -188.5498 XY= -13.0787 XZ= 36.1540 YZ= -37.2205 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 45.9846 YY= -85.9766 ZZ= 39.9920 XY= -13.0787 XZ= 36.1540 YZ= -37.2205 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1150.5960 YYY= -5633.7731 ZZZ= -5329.3355 XYY= -580.1767 XXY= -1404.7142 XXZ= -1148.5424 XZZ= 43.3722 YZZ= -2361.6354 YYZ= -2041.8535 XYZ= 164.7615 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7396.0789 YYYY= -80667.6718 ZZZZ= -114830.1096 XXXY= -8432.1775 XXXZ= -5569.5587 YYYX= -10793.9828 YYYZ= -37844.7841 ZZZX= -1430.0028 ZZZY= -53099.5117 XXYY= -12433.9805 XXZZ= -12377.5990 YYZZ= -36175.1586 XXYZ= -8994.8379 YYXZ= -1346.3330 ZZXY= -370.2802 N-N= 2.809447673477D+03 E-N=-9.726439423459D+03 KE= 1.743364051306D+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=dmso)\\gaussian input\\0,1\S,2.1753875533,5 .3574563477,7.7750860687\F,0.0395043693,7.3679422745,1.0700995528\F,2. 8287810174,10.1675457553,4.8250592479\O,2.5689681518,5.9355747709,5.05 21531748\H,1.6194525996,5.752292017,5.0477083136\N,4.9465186549,6.1682 293807,1.6524196957\N,4.7992046471,8.2148272975,2.6362618628\N,4.64129 87058,7.2224209704,3.5553922685\N,1.7727650581,7.7384735654,8.78658638 76\N,0.0836485223,9.0969422628,16.0798914668\C,4.9821872817,7.52220848 17,1.5216241518\C,4.7204016958,6.019699416,2.9469739844\C,4.2793021406 ,7.5318448945,4.9176802519\C,2.7596316513,7.3350864743,5.1569879422\C, 1.9724752994,8.099968375,4.0477092369\C,1.2909787822,7.3828226986,3.06 25632863\C,0.6974579018,8.0742015642,2.0152283642\C,0.7249118893,9.468 0564606,1.9394545365\C,1.4271084051,10.1604879208,2.9053490908\C,2.045 8956723,9.4870154298,3.9245678921\C,2.3701257199,7.8546157033,6.483627 4007\C,2.0861749452,7.1355084567,7.6267116523\C,1.8060970399,5.5130903 148,9.4157866579\C,1.6261372669,6.8544386106,9.7863959508\C,1.29564002 26,7.3153499925,11.1374447481\C,1.2027292274,6.4205567543,12.213811769 \C,0.8909315,6.8728192494,13.4848139945\C,0.6655841347,8.2409112556,13 .7019116216\C,0.757217792,9.1450485049,12.631556777\C,1.0696251821,8.6 815226765,11.3656529109\C,0.3458387741,8.7110910673,15.0081453153\H,5. 1575797882,8.018517322,0.5769618989\H,4.6109043804,5.0907971793,3.4873 187628\H,1.2570208066,6.3001595768,3.0664294885\H,0.1637816638,9.95814 39094,1.1449247386\H,2.3172659972,8.9325762761,6.5951629003\H,1.725600 0123,4.634463734,10.0414126753\H,1.3794026866,5.3602388159,12.06613613 24\H,0.8219409837,6.1761555129,14.3128757499\H,0.5828106451,10.2018950 226,12.8019057975\H,1.1430152308,9.3723100876,10.5329736011\H,4.564838 9716,8.563923369,5.1118792163\H,4.81885723,6.8687672508,5.5983644639\\ Version=ES64L-G16RevA.03\HF=-1754.6175685\RMSD=5.915e-09\RMSF=1.424e-0 6\Dipole=-0.0027729,-3.6548485,2.4395705\Quadrupole=34.1884491,-63.921 5187,29.7330696,-9.7236764,26.8796113,-27.672502\PG=C01 [X(C21H13F2N5O 1S1)]\\@ OF ALL THE WONDERS OF THE UNIVERSE, THE GREATEST IS MAN. -- ARISTOTLE Job cpu time: 0 days 6 hours 11 minutes 7.5 seconds. Elapsed time: 0 days 1 hours 32 minutes 55.4 seconds. File lengths (MBytes): RWF= 269 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Fri Feb 24 17:04:43 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-20331.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.1753875533,5.3574563477,7.7750860687 F,0,0.0395043693,7.3679422745,1.0700995528 F,0,2.8287810174,10.1675457553,4.8250592479 O,0,2.5689681518,5.9355747709,5.0521531748 H,0,1.6194525996,5.752292017,5.0477083136 N,0,4.9465186549,6.1682293807,1.6524196957 N,0,4.7992046471,8.2148272975,2.6362618628 N,0,4.6412987058,7.2224209704,3.5553922685 N,0,1.7727650581,7.7384735654,8.7865863876 N,0,0.0836485223,9.0969422628,16.0798914668 C,0,4.9821872817,7.5222084817,1.5216241518 C,0,4.7204016958,6.019699416,2.9469739844 C,0,4.2793021406,7.5318448945,4.9176802519 C,0,2.7596316513,7.3350864743,5.1569879422 C,0,1.9724752994,8.099968375,4.0477092369 C,0,1.2909787822,7.3828226986,3.0625632863 C,0,0.6974579018,8.0742015642,2.0152283642 C,0,0.7249118893,9.4680564606,1.9394545365 C,0,1.4271084051,10.1604879208,2.9053490908 C,0,2.0458956723,9.4870154298,3.9245678921 C,0,2.3701257199,7.8546157033,6.4836274007 C,0,2.0861749452,7.1355084567,7.6267116523 C,0,1.8060970399,5.5130903148,9.4157866579 C,0,1.6261372669,6.8544386106,9.7863959508 C,0,1.2956400226,7.3153499925,11.1374447481 C,0,1.2027292274,6.4205567543,12.213811769 C,0,0.8909315,6.8728192494,13.4848139945 C,0,0.6655841347,8.2409112556,13.7019116216 C,0,0.757217792,9.1450485049,12.631556777 C,0,1.0696251821,8.6815226765,11.3656529109 C,0,0.3458387741,8.7110910673,15.0081453153 H,0,5.1575797882,8.018517322,0.5769618989 H,0,4.6109043804,5.0907971793,3.4873187628 H,0,1.2570208066,6.3001595768,3.0664294885 H,0,0.1637816638,9.9581439094,1.1449247386 H,0,2.3172659972,8.9325762761,6.5951629003 H,0,1.7256000123,4.634463734,10.0414126753 H,0,1.3794026866,5.3602388159,12.0661361324 H,0,0.8219409837,6.1761555129,14.3128757499 H,0,0.5828106451,10.2018950226,12.8019057975 H,0,1.1430152308,9.3723100876,10.5329736011 H,0,4.5648389716,8.563923369,5.1118792163 H,0,4.81885723,6.8687672508,5.5983644639 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7865 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6889 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3509 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3737 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9671 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4163 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3607 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3225 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3618 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.325 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3502 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4431 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3443 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3426 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1689 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0814 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0802 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5509 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0883 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0928 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5605 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.477 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.3962 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3944 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3882 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0832 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3962 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3804 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0892 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3694 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.38 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.085 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.4032 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0816 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4653 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.4028 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4034 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3846 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.085 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4034 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0843 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4041 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4246 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3838 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0846 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0844 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 88.7422 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 108.6505 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.141 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 101.7038 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.7681 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 120.6605 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.1293 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 111.8785 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.8267 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.016 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.1545 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.5526 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 127.1253 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.3217 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 111.3609 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.8162 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.515 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.4784 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 108.102 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.5568 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 104.2317 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 111.3345 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.2437 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 108.8077 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 110.6318 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 109.4537 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 119.7381 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 121.5854 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 118.3154 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 119.0267 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 121.7481 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 119.1482 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.4037 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.5732 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 121.9877 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 118.2168 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.5983 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 123.147 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 120.2619 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 117.7044 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 120.1188 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 122.0817 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 127.949 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 117.0415 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 114.9949 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.7313 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.2512 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.9335 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.8826 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.22 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.8949 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.7545 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 120.2741 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 124.9704 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.4519 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.5029 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.045 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.7238 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.5385 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.737 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.7729 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.362 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 119.865 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 119.9545 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.9739 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 120.0716 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.7614 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.8164 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.4222 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.7424 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 118.9701 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.2875 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 180.003 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 180.0098 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.8387 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 175.8692 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.3079 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.7698 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -170.8774 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -53.7397 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 69.3556 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1823 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.5844 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.669 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.5534 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.7595 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -173.799 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.3578 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.0564 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.9503 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.2595 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 173.2274 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -6.9824 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 98.9375 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -22.4133 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -141.5525 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -72.6085 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 166.0407 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 46.9015 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 1.1477 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -175.6846 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.9296 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) 179.4135 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 68.0444 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -50.8294 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -171.1058 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -172.1699 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 68.9563 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -51.3201 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -52.3017 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -171.1754 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 68.5482 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -4.7991 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -177.7834 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 109.5213 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -63.463 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -129.4767 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 57.539 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 11.9385 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -169.5281 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -104.0249 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 74.5084 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 136.0855 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -45.3811 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -174.2201 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) 2.5624 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.0077 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 175.7748 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) -0.6179 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) 175.8375 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -173.6986 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 2.7567 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) -179.8983 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -2.0732 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 3.2344 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -178.9405 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.7635 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 3.404 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 3.4362 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -174.3963 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -1.6818 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 176.0452 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 174.979 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -1.3928 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 1.9471 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) 178.3689 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -176.6116 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) -0.1898 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.2775 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.9159 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -179.1332 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.5052 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -176.7567 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 3.0719 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 3.6235 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -176.5479 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) 179.9233 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.2497 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.094 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.5797 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) -179.9323 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) 0.0894 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.0996 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.9221 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.0365 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.918 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.643 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.2385 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0169 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) -179.9362 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.8652 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.0541 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0114 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9884 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) 179.9306 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.0692 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0475 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) -179.9745 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.9527 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) 0.0253 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 2.175388 5.357456 7.775086 2 9 0 0.039504 7.367942 1.070100 3 9 0 2.828781 10.167546 4.825059 4 8 0 2.568968 5.935575 5.052153 5 1 0 1.619453 5.752292 5.047708 6 7 0 4.946519 6.168229 1.652420 7 7 0 4.799205 8.214827 2.636262 8 7 0 4.641299 7.222421 3.555392 9 7 0 1.772765 7.738474 8.786586 10 7 0 0.083649 9.096942 16.079891 11 6 0 4.982187 7.522208 1.521624 12 6 0 4.720402 6.019699 2.946974 13 6 0 4.279302 7.531845 4.917680 14 6 0 2.759632 7.335086 5.156988 15 6 0 1.972475 8.099968 4.047709 16 6 0 1.290979 7.382823 3.062563 17 6 0 0.697458 8.074202 2.015228 18 6 0 0.724912 9.468056 1.939455 19 6 0 1.427108 10.160488 2.905349 20 6 0 2.045896 9.487015 3.924568 21 6 0 2.370126 7.854616 6.483627 22 6 0 2.086175 7.135508 7.626712 23 6 0 1.806097 5.513090 9.415787 24 6 0 1.626137 6.854439 9.786396 25 6 0 1.295640 7.315350 11.137445 26 6 0 1.202729 6.420557 12.213812 27 6 0 0.890932 6.872819 13.484814 28 6 0 0.665584 8.240911 13.701912 29 6 0 0.757218 9.145049 12.631557 30 6 0 1.069625 8.681523 11.365653 31 6 0 0.345839 8.711091 15.008145 32 1 0 5.157580 8.018517 0.576962 33 1 0 4.610904 5.090797 3.487319 34 1 0 1.257021 6.300160 3.066429 35 1 0 0.163782 9.958144 1.144925 36 1 0 2.317266 8.932576 6.595163 37 1 0 1.725600 4.634464 10.041413 38 1 0 1.379403 5.360239 12.066136 39 1 0 0.821941 6.176156 14.312876 40 1 0 0.582811 10.201895 12.801906 41 1 0 1.143015 9.372310 10.532974 42 1 0 4.564839 8.563923 5.111879 43 1 0 4.818857 6.868767 5.598364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318531 0.000000 3 F 5.680365 5.451382 0.000000 4 O 2.811315 4.930174 4.246016 0.000000 5 H 2.811325 4.574706 4.583286 0.967053 0.000000 6 N 6.769310 5.084997 5.526752 4.155125 4.771830 7 N 6.438672 5.081813 3.533626 4.000685 4.689347 8 N 5.231121 5.232052 3.683889 2.861961 3.676934 9 N 2.618106 7.917427 4.765423 4.222603 4.236464 10 N 9.344994 15.109111 11.634139 11.738061 11.629894 11 C 7.188189 4.965661 4.748437 4.561323 5.184000 12 C 5.497848 5.220270 4.930524 3.011233 3.755060 13 C 4.161633 5.727707 3.009902 2.343374 3.202892 14 C 3.332687 4.909463 2.852680 1.416325 1.953763 15 C 4.632050 3.624693 2.369052 2.459535 2.576084 16 C 5.205013 2.352939 3.636744 2.772409 2.589851 17 C 6.537656 1.350916 4.101192 4.159229 3.929030 18 C 7.283921 2.374035 3.638992 5.056467 4.926292 19 C 6.880652 3.618273 2.376978 4.874680 4.904986 20 C 5.647700 4.082164 1.373650 3.762683 3.923195 21 C 2.818083 5.913961 2.882856 2.402369 2.654268 22 C 1.786461 6.872558 4.194517 2.881194 2.963507 23 C 1.688933 8.729938 6.616994 4.449917 4.378603 24 C 2.566710 8.874396 6.085877 4.913888 4.865175 25 C 3.989080 10.145545 7.094487 6.368353 6.295466 26 C 4.666748 11.244241 8.442608 7.306926 7.209249 27 C 6.045423 12.453723 9.465825 8.648931 8.542311 28 C 6.761736 12.677410 9.337550 9.151818 9.055293 29 C 6.319997 11.719237 8.141147 8.427961 8.352784 30 C 5.016403 10.430008 6.934137 7.046172 6.985637 31 C 8.179930 14.005963 10.582131 10.572018 10.468376 32 H 8.233329 5.182772 5.299807 5.573769 6.135283 33 H 4.938400 5.650313 5.544266 2.707741 3.438194 34 H 4.889124 2.570572 4.529888 2.407743 2.087338 35 H 8.316966 2.594261 4.548567 6.101837 5.919450 36 H 3.767470 6.177589 2.218122 3.380274 3.604964 37 H 2.421005 9.528866 7.683902 5.224641 5.118387 38 H 4.364254 11.257843 8.811589 7.137369 7.033467 39 H 6.726424 13.319297 10.487005 9.427140 9.309082 40 H 7.160573 12.081463 8.287077 9.066696 9.000065 41 H 4.979035 9.735564 6.004539 6.624491 6.589360 42 H 4.804537 6.184255 2.380707 3.300800 4.072430 43 H 3.743008 6.602770 3.929420 2.496236 3.433064 6 7 8 9 10 6 N 0.000000 7 N 2.275568 0.000000 8 N 2.196767 1.361839 0.000000 9 N 7.964591 6.871153 5.988338 0.000000 10 N 15.504090 14.273954 13.459164 7.608604 0.000000 11 C 1.360749 1.324998 2.083816 7.945240 15.440810 12 C 1.322521 2.218409 1.350174 6.763418 14.263324 13 C 3.600910 2.437547 1.443126 4.614527 12.026970 14 C 4.292555 3.359741 2.473555 3.782937 11.383095 15 C 4.279481 3.161610 2.852207 4.756839 12.220271 16 C 4.102038 3.630649 3.390170 5.755262 13.185093 17 C 4.671068 4.150878 4.318740 6.864422 14.115152 18 C 5.365931 4.319257 4.795020 7.139515 14.159834 19 C 5.467560 3.902440 4.402932 6.369818 13.285503 20 C 4.958892 3.295285 3.464216 5.174091 12.318866 21 C 5.729072 4.564252 3.759316 2.382005 9.942818 22 C 6.693979 5.781872 4.807479 1.344285 8.905817 23 C 8.400079 7.887968 6.730854 2.312863 7.760227 24 C 8.812343 7.939989 6.931956 1.342623 6.856835 25 C 10.227927 9.238730 8.287918 2.435820 5.391732 26 C 11.208150 10.386698 9.350667 3.715874 4.833420 27 C 12.527960 11.608905 10.619835 4.858017 3.511817 28 C 12.954253 11.812540 10.945112 5.063469 2.593497 29 C 12.122423 10.821686 10.057800 4.218244 3.513833 30 C 10.756107 9.504201 8.711257 2.834666 4.834125 31 C 14.352972 13.158353 12.322040 6.456772 1.168873 32 H 2.150517 2.099449 3.125918 8.884443 16.347740 33 H 2.154148 3.243350 2.132927 6.568673 13.968469 34 H 3.953381 4.049452 3.541608 5.920721 13.362222 35 H 6.123363 5.172077 5.774313 8.118544 14.959991 36 H 6.243820 4.727376 4.191177 2.554349 9.745570 37 H 9.116027 8.780792 7.567515 3.348386 7.685893 38 H 11.037330 10.429106 9.302712 4.070157 5.634906 39 H 13.315380 12.502725 11.463229 5.821063 3.492623 40 H 12.634217 11.183324 10.528371 4.858727 3.495036 41 H 10.178262 8.778698 8.096089 2.473030 5.653882 42 H 4.225268 2.511071 2.056241 4.688338 11.860121 43 H 4.009680 3.253662 2.080945 4.494422 11.715348 11 12 13 14 15 11 C 0.000000 12 C 2.087507 0.000000 13 C 3.468045 2.522863 0.000000 14 C 4.265048 3.234041 1.550929 0.000000 15 C 3.971559 3.618043 2.530032 1.560500 0.000000 16 C 4.002367 3.692209 3.520475 2.558483 1.396155 17 C 4.348246 4.612289 4.641981 3.830079 2.399440 18 C 4.699500 5.373100 5.025180 4.363733 2.805854 19 C 4.638297 5.290902 4.369697 3.850765 2.418295 20 C 4.272752 4.486753 3.130027 2.580519 1.394437 21 C 5.617369 4.625866 2.490246 1.477023 2.480327 22 C 6.768199 5.484900 3.507954 2.567666 3.708419 23 C 8.743106 7.113042 5.515893 4.729299 5.961197 24 C 8.945135 7.553076 5.585925 4.790329 5.882501 25 C 10.300361 8.971706 6.901781 6.157071 7.165060 26 C 11.393894 9.920130 7.995861 7.284166 8.372465 27 C 12.660094 11.244498 9.236404 8.547422 9.577817 28 C 12.942527 11.706580 9.524939 8.844279 9.743277 29 C 11.996440 10.920887 8.631998 7.947000 8.732209 30 C 10.656315 9.554456 7.293842 6.573928 7.396326 31 C 14.310675 13.109243 10.894046 10.235482 11.097323 32 H 1.081421 3.131031 4.455340 5.214774 4.711434 33 H 3.148582 1.080195 2.848615 3.354376 4.041096 34 H 4.213869 3.476771 3.752114 2.774770 2.171197 35 H 5.412275 6.286614 6.087538 5.451194 3.892345 36 H 5.901842 5.250638 2.936934 2.194541 2.702154 37 H 9.567195 7.824243 6.416295 5.676283 6.927853 38 H 11.350811 9.734284 8.014095 7.317198 8.494294 39 H 13.517974 12.016913 10.102521 9.430167 10.507066 40 H 12.400806 11.477373 9.107921 8.449965 9.109622 41 H 9.968277 9.032446 6.689927 5.972014 6.660744 42 H 3.761553 3.344262 1.088315 2.184227 2.840433 43 H 4.132006 2.785764 1.092759 2.157006 3.467316 16 17 18 19 20 16 C 0.000000 17 C 1.388230 0.000000 18 C 2.435160 1.396183 0.000000 19 C 2.785439 2.382708 1.380396 0.000000 20 C 2.395950 2.731283 2.384540 1.369405 0.000000 21 C 3.618125 4.776256 5.095039 4.360092 3.052645 22 C 4.639499 5.856486 6.295928 5.645895 4.386009 23 C 6.642642 7.909275 8.526797 8.007979 6.782556 24 C 6.752884 7.920941 8.319717 7.636647 6.439541 25 C 8.075165 9.173250 9.463768 8.710884 7.569981 26 C 9.202124 10.344126 10.727441 10.034187 8.878382 27 C 10.442387 11.533956 11.834616 11.091498 9.978290 28 C 10.692201 11.687916 11.826445 10.992291 9.952612 29 C 9.744536 10.670366 10.697029 9.801989 8.808478 30 C 8.406956 9.377515 9.465235 8.596038 7.547958 31 C 12.056306 13.013268 13.096082 12.237139 11.240015 32 H 4.640358 4.686619 4.858610 4.891405 4.800576 33 H 4.056563 5.136420 6.054521 6.014733 5.108541 34 H 1.083202 2.136670 3.404230 3.867430 3.393343 35 H 3.402968 2.142773 1.089188 2.176243 3.389798 36 H 3.991774 4.933192 4.949540 3.989345 2.741008 37 H 7.513103 8.792526 9.487187 9.030473 7.814451 38 H 9.228380 10.433187 10.947703 10.342373 9.152029 39 H 11.324556 12.443882 12.804202 12.098463 10.971636 40 H 10.163831 10.995119 10.888138 9.932592 9.025453 41 H 7.732204 8.627606 8.604217 7.673499 6.670785 42 H 4.038918 4.978525 5.062290 4.154894 2.933749 43 H 4.374982 5.592662 6.074892 5.439827 4.164869 21 22 23 24 25 21 C 0.000000 22 C 1.379995 0.000000 23 C 3.794526 2.431352 0.000000 24 C 3.530177 2.225954 1.403194 0.000000 25 C 4.806594 3.603129 2.544172 1.465265 0.000000 26 C 6.021159 4.725793 3.002748 2.501974 1.402802 27 C 7.222780 5.984561 4.386727 3.770830 2.422760 28 C 7.426864 6.336249 5.206980 4.263359 2.798236 29 C 6.485655 5.554534 4.963108 3.754578 2.422822 30 C 5.119497 4.171716 3.792536 2.478305 1.403421 31 C 8.803334 7.745760 6.605607 5.687969 4.222859 32 H 6.533411 7.740297 9.779285 9.931759 11.266447 33 H 4.651628 5.262098 6.572063 7.190107 8.629255 34 H 3.915684 4.709722 6.421472 6.752882 8.134703 35 H 6.147726 7.326420 9.532201 9.297661 10.397881 36 H 1.085004 2.084934 4.462073 3.870437 4.928637 37 H 4.841759 3.495142 1.081606 2.236787 2.928020 38 H 6.194179 4.833177 2.688826 2.736919 2.166089 39 H 8.155442 6.871931 5.038819 4.647130 3.406687 40 H 6.973153 6.200441 5.911609 4.624640 3.407448 41 H 4.495153 3.786712 4.072022 2.670292 2.149364 42 H 2.683575 3.809006 5.953307 5.780088 6.968073 43 H 2.784219 3.413634 5.048494 5.266239 6.579810 26 27 28 29 30 26 C 0.000000 27 C 1.384632 0.000000 28 C 2.411775 1.403420 0.000000 29 C 2.792104 2.430834 1.404108 0.000000 30 C 2.418482 2.791806 2.411533 1.383823 0.000000 31 C 3.713369 2.448858 1.424624 2.450658 3.713824 32 H 12.393974 13.642931 13.874141 12.881984 11.556245 33 H 9.462325 10.814976 11.394151 10.719372 9.354257 34 H 9.148336 10.440531 10.827271 9.991739 8.636152 35 H 11.666799 12.740520 12.683793 11.530655 10.339903 36 H 6.254730 7.331052 7.328870 6.238345 4.937328 37 H 2.860566 4.190933 5.246842 5.290745 4.308434 38 H 1.085033 2.130528 3.388742 3.877061 3.408455 39 H 2.147278 1.084337 2.158921 3.412528 3.876124 40 H 3.876683 3.412338 2.159240 1.084602 2.147404 41 H 3.397298 3.876127 3.398554 2.145819 1.084402 42 H 8.144645 9.298573 9.439130 8.448742 7.165196 43 H 7.552577 8.810488 9.208688 8.434700 7.113680 31 32 33 34 35 31 C 0.000000 32 H 15.227986 0.000000 33 H 12.807293 4.164202 0.000000 34 H 12.216686 4.936047 3.590020 0.000000 35 H 13.920387 5.387277 6.996769 4.274132 0.000000 36 H 8.643718 6.717264 5.447820 4.528322 5.949318 37 H 6.571991 10.621023 7.175609 7.186411 10.484672 38 H 4.577323 12.383141 9.171222 9.049483 11.911814 39 H 2.671324 14.521274 11.520717 11.255542 13.716105 40 H 2.673227 13.234232 11.362675 10.509881 11.667056 41 H 4.593459 10.819965 8.944208 8.074676 9.457143 42 H 10.759075 4.605897 3.834570 4.500017 6.086862 43 H 10.580455 5.162474 2.767840 4.406891 7.144725 36 37 38 39 40 36 H 0.000000 37 H 5.540801 0.000000 38 H 6.600964 2.178556 0.000000 39 H 8.330483 4.630206 2.454450 0.000000 40 H 6.568346 6.318432 4.961608 4.306599 0.000000 41 H 4.132624 4.798773 4.301533 4.960459 2.479938 42 H 2.718018 6.913916 8.292906 10.216118 8.813399 43 H 3.392768 5.856708 7.479143 9.612375 8.996935 41 42 43 41 H 0.000000 42 H 6.461473 0.000000 43 H 6.643035 1.781782 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): 0.3450100 0.0570259 0.0542941 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 2809.4476734772 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-20331.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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 107. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 2300 2121. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 569. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1100 491. Error on total polarization charges = 0.00977 SCF Done: E(RM06L) = -1754.61756848 A.U. after 3 cycles NFock= 3 Conv=0.97D-09 -V/T= 2.0065 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 smallest alpha delta epsilon is 0.10434244D-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= 46.8260, EpsInf= 2.0079) 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= 46.8260, EpsInf= 2.0079) 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= 5.30D+03 5.49D+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= 2.40D+03 9.17D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 1.62D+01 3.88D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 1.09D-01 3.22D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 2.45D-04 1.43D-03. 115 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 3.18D-07 4.40D-05. 24 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 2.28D-10 8.48D-07. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 2.12D-13 3.78D-08. 1 vectors produced by pass 8 Test12= 4.44D-14 1.00D-09 XBig12= 2.52D-16 1.18D-09. InvSVY: IOpt=1 It= 1 EMax= 3.41D-13 Solved reduced A of dimension 788 with 132 vectors. Isotropic polarizability for W= 0.000000 640.50 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 -- -88.60619 -24.52934 -24.52603 -19.02718 -14.28600 Alpha occ. eigenvalues -- -14.22077 -14.21947 -14.20165 -14.18989 -10.17486 Alpha occ. eigenvalues -- -10.15774 -10.15103 -10.14362 -10.13914 -10.13216 Alpha occ. eigenvalues -- -10.13158 -10.12808 -10.12083 -10.11776 -10.11729 Alpha occ. eigenvalues -- -10.11242 -10.10780 -10.09883 -10.09807 -10.09742 Alpha occ. eigenvalues -- -10.09388 -10.08921 -10.07874 -10.07417 -10.05437 Alpha occ. eigenvalues -- -7.95926 -5.87059 -5.86644 -5.86309 -1.20178 Alpha occ. eigenvalues -- -1.19341 -1.05136 -1.04093 -0.95899 -0.88076 Alpha occ. eigenvalues -- -0.87750 -0.85092 -0.83709 -0.81718 -0.79985 Alpha occ. eigenvalues -- -0.79787 -0.77356 -0.74137 -0.74016 -0.71594 Alpha occ. eigenvalues -- -0.70861 -0.68457 -0.63875 -0.62580 -0.60015 Alpha occ. eigenvalues -- -0.59716 -0.58281 -0.57675 -0.56715 -0.55816 Alpha occ. eigenvalues -- -0.54449 -0.53227 -0.51451 -0.50955 -0.49869 Alpha occ. eigenvalues -- -0.49129 -0.47843 -0.46694 -0.46137 -0.45815 Alpha occ. eigenvalues -- -0.44470 -0.43474 -0.42578 -0.42455 -0.41936 Alpha occ. eigenvalues -- -0.41697 -0.40818 -0.40639 -0.40153 -0.39625 Alpha occ. eigenvalues -- -0.39084 -0.38992 -0.38526 -0.38159 -0.37935 Alpha occ. eigenvalues -- -0.37223 -0.35534 -0.35115 -0.33976 -0.33848 Alpha occ. eigenvalues -- -0.33607 -0.33524 -0.32507 -0.31820 -0.31252 Alpha occ. eigenvalues -- -0.30595 -0.29921 -0.29409 -0.28394 -0.27536 Alpha occ. eigenvalues -- -0.27270 -0.25873 -0.25390 -0.24985 -0.24007 Alpha occ. eigenvalues -- -0.23764 -0.21390 -0.17854 Alpha virt. eigenvalues -- -0.16811 -0.09751 -0.05190 -0.04174 -0.03078 Alpha virt. eigenvalues -- -0.02462 -0.01481 -0.01318 -0.00242 0.00541 Alpha virt. eigenvalues -- 0.01756 0.04876 0.06891 0.07191 0.08330 Alpha virt. eigenvalues -- 0.08899 0.10288 0.10665 0.10881 0.11842 Alpha virt. eigenvalues -- 0.12988 0.13249 0.13412 0.13665 0.14195 Alpha virt. eigenvalues -- 0.14905 0.15536 0.15760 0.16571 0.16792 Alpha virt. eigenvalues -- 0.17857 0.18328 0.19150 0.19631 0.20414 Alpha virt. eigenvalues -- 0.21238 0.21699 0.23064 0.23765 0.23985 Alpha virt. eigenvalues -- 0.25204 0.27297 0.27646 0.28150 0.28361 Alpha virt. eigenvalues -- 0.30678 0.31246 0.32361 0.33644 0.34386 Alpha virt. eigenvalues -- 0.35282 0.36506 0.36809 0.37842 0.38639 Alpha virt. eigenvalues -- 0.39030 0.39946 0.42762 0.44165 0.44999 Alpha virt. eigenvalues -- 0.46050 0.47185 0.47682 0.48554 0.48886 Alpha virt. eigenvalues -- 0.49292 0.50371 0.51039 0.51861 0.52057 Alpha virt. eigenvalues -- 0.52721 0.53202 0.53266 0.53620 0.54244 Alpha virt. eigenvalues -- 0.54656 0.55094 0.55536 0.56527 0.56650 Alpha virt. eigenvalues -- 0.57287 0.57714 0.57859 0.58370 0.58952 Alpha virt. eigenvalues -- 0.59351 0.59588 0.60098 0.60592 0.61106 Alpha virt. eigenvalues -- 0.62165 0.62608 0.63224 0.63935 0.64289 Alpha virt. eigenvalues -- 0.64624 0.64725 0.65359 0.65547 0.65862 Alpha virt. eigenvalues -- 0.69004 0.69056 0.69322 0.69658 0.70861 Alpha virt. eigenvalues -- 0.71003 0.71317 0.72321 0.73339 0.74182 Alpha virt. eigenvalues -- 0.74537 0.75076 0.75516 0.75963 0.76468 Alpha virt. eigenvalues -- 0.76920 0.77424 0.77797 0.77971 0.79195 Alpha virt. eigenvalues -- 0.80015 0.80634 0.81110 0.81471 0.82235 Alpha virt. eigenvalues -- 0.82690 0.82811 0.83739 0.84169 0.84550 Alpha virt. eigenvalues -- 0.85036 0.85745 0.86316 0.86588 0.86894 Alpha virt. eigenvalues -- 0.87736 0.88668 0.89149 0.89735 0.90930 Alpha virt. eigenvalues -- 0.91259 0.91742 0.92675 0.93967 0.95359 Alpha virt. eigenvalues -- 0.96782 0.97088 0.98389 0.99039 1.00626 Alpha virt. eigenvalues -- 1.01077 1.01995 1.03407 1.04566 1.05828 Alpha virt. eigenvalues -- 1.06893 1.08429 1.09803 1.10240 1.12216 Alpha virt. eigenvalues -- 1.12910 1.14331 1.15223 1.16039 1.16908 Alpha virt. eigenvalues -- 1.18376 1.19443 1.19582 1.20614 1.21279 Alpha virt. eigenvalues -- 1.21704 1.22816 1.23319 1.24188 1.25834 Alpha virt. eigenvalues -- 1.26924 1.27275 1.27752 1.28306 1.29635 Alpha virt. eigenvalues -- 1.30091 1.31763 1.32583 1.32874 1.33010 Alpha virt. eigenvalues -- 1.33277 1.33656 1.35476 1.35660 1.36120 Alpha virt. eigenvalues -- 1.36644 1.37697 1.38858 1.39567 1.40000 Alpha virt. eigenvalues -- 1.40877 1.43245 1.43901 1.44661 1.45259 Alpha virt. eigenvalues -- 1.46700 1.46958 1.47546 1.48841 1.49573 Alpha virt. eigenvalues -- 1.50381 1.51438 1.53154 1.53588 1.55649 Alpha virt. eigenvalues -- 1.56572 1.58095 1.60851 1.61504 1.63541 Alpha virt. eigenvalues -- 1.65649 1.66997 1.67869 1.68141 1.71186 Alpha virt. eigenvalues -- 1.71589 1.72460 1.74001 1.74647 1.74874 Alpha virt. eigenvalues -- 1.75598 1.76822 1.77552 1.78237 1.79058 Alpha virt. eigenvalues -- 1.79498 1.80876 1.81519 1.82351 1.83039 Alpha virt. eigenvalues -- 1.83502 1.85469 1.85609 1.85821 1.86738 Alpha virt. eigenvalues -- 1.87590 1.87954 1.89263 1.90294 1.90698 Alpha virt. eigenvalues -- 1.91214 1.91349 1.91804 1.93121 1.93828 Alpha virt. eigenvalues -- 1.94922 1.95806 1.96111 1.96523 1.96999 Alpha virt. eigenvalues -- 1.99212 1.99400 2.00674 2.01193 2.01752 Alpha virt. eigenvalues -- 2.03062 2.04346 2.05193 2.05219 2.06488 Alpha virt. eigenvalues -- 2.07093 2.07395 2.09047 2.10036 2.10667 Alpha virt. eigenvalues -- 2.11598 2.13157 2.13558 2.15233 2.16270 Alpha virt. eigenvalues -- 2.17663 2.19707 2.21874 2.23125 2.23679 Alpha virt. eigenvalues -- 2.24163 2.25677 2.25849 2.27576 2.28238 Alpha virt. eigenvalues -- 2.28816 2.30039 2.30489 2.31227 2.31763 Alpha virt. eigenvalues -- 2.32400 2.33227 2.35141 2.36503 2.37616 Alpha virt. eigenvalues -- 2.38033 2.39193 2.40127 2.40421 2.40902 Alpha virt. eigenvalues -- 2.41766 2.44371 2.45148 2.45689 2.46822 Alpha virt. eigenvalues -- 2.47807 2.48216 2.48969 2.49483 2.51244 Alpha virt. eigenvalues -- 2.51845 2.52902 2.53625 2.54198 2.55205 Alpha virt. eigenvalues -- 2.56424 2.57631 2.57873 2.61178 2.61449 Alpha virt. eigenvalues -- 2.61672 2.62816 2.63224 2.64083 2.64679 Alpha virt. eigenvalues -- 2.65353 2.65932 2.66137 2.67895 2.68341 Alpha virt. eigenvalues -- 2.69337 2.69648 2.71404 2.72813 2.73460 Alpha virt. eigenvalues -- 2.74254 2.77100 2.78580 2.80283 2.81122 Alpha virt. eigenvalues -- 2.83081 2.83324 2.85045 2.85634 2.86627 Alpha virt. eigenvalues -- 2.88110 2.91015 2.92499 2.93863 2.96777 Alpha virt. eigenvalues -- 2.97934 2.99819 3.01492 3.02692 3.07373 Alpha virt. eigenvalues -- 3.10197 3.10693 3.11577 3.12406 3.16977 Alpha virt. eigenvalues -- 3.18968 3.21223 3.22107 3.24427 3.26580 Alpha virt. eigenvalues -- 3.30384 3.30757 3.35441 3.37940 3.40359 Alpha virt. eigenvalues -- 3.45042 3.45253 3.46001 3.47745 3.48714 Alpha virt. eigenvalues -- 3.49171 3.54113 3.55220 3.57067 3.70928 Alpha virt. eigenvalues -- 3.85688 3.89213 4.01457 4.11797 4.12846 Alpha virt. eigenvalues -- 4.13747 4.17056 4.18692 4.20355 4.22415 Alpha virt. eigenvalues -- 4.23141 4.25854 4.26676 4.30215 4.32656 Alpha virt. eigenvalues -- 4.36613 4.39784 4.42105 4.46238 4.49839 Alpha virt. eigenvalues -- 4.50693 4.51191 4.55570 4.61171 4.71119 Alpha virt. eigenvalues -- 4.73619 4.78730 4.87426 4.99473 5.25482 Alpha virt. eigenvalues -- 5.53302 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.269686 -0.000000 -0.000004 0.018395 -0.003641 0.000000 2 F -0.000000 9.160507 0.000000 0.000000 0.000001 0.000000 3 F -0.000004 0.000000 9.191736 0.000010 0.000002 -0.000000 4 O 0.018395 0.000000 0.000010 8.254568 0.287180 -0.000067 5 H -0.003641 0.000001 0.000002 0.287180 0.368707 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000067 0.000004 6.797143 7 N 0.000000 0.000000 -0.000061 0.000113 -0.000001 -0.069427 8 N -0.000033 -0.000000 -0.000417 -0.000809 -0.000181 -0.082183 9 N -0.069331 -0.000000 -0.000005 0.000212 -0.000000 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000003 0.000011 0.000001 0.000002 0.443265 12 C 0.000008 -0.000000 -0.000011 0.003183 -0.000262 0.499673 13 C -0.000361 0.000000 -0.001472 -0.068492 0.007859 0.005590 14 C -0.001069 -0.000022 -0.002660 0.184738 -0.017549 -0.000030 15 C 0.000633 0.003915 -0.054998 -0.036638 -0.005097 -0.000084 16 C 0.000007 -0.036488 0.002214 -0.001901 0.001858 -0.000372 17 C -0.000004 0.244993 0.000107 0.000906 0.000042 -0.000042 18 C 0.000000 -0.039224 0.002021 -0.000004 -0.000024 -0.000001 19 C -0.000001 0.003964 -0.036579 -0.000096 0.000017 0.000004 20 C -0.000043 0.000034 0.221712 0.002177 0.000244 0.000021 21 C -0.070316 0.000000 -0.001298 -0.050975 -0.004369 -0.000001 22 C 0.245751 0.000000 0.000808 -0.006678 0.001216 0.000000 23 C 0.303085 0.000000 0.000000 0.000571 -0.000113 0.000000 24 C -0.074158 0.000000 -0.000000 0.000022 -0.000001 -0.000000 25 C 0.001578 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000130 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000001 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 0.000013 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000102 -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 -0.039317 33 H 0.000031 0.000000 0.000000 0.003148 -0.000116 -0.027318 34 H -0.000003 -0.001154 -0.000018 0.008621 -0.001436 0.000044 35 H -0.000000 -0.000057 -0.000013 -0.000000 0.000000 0.000000 36 H 0.003968 -0.000000 0.015060 0.002598 0.000016 -0.000000 37 H -0.028154 0.000000 0.000000 -0.000000 -0.000000 0.000000 38 H 0.000020 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 0.000060 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000006 -0.000000 0.009811 0.002713 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0.000286 0.000240 16 C -0.001052 0.003720 0.000000 0.000000 0.000176 0.002043 17 C 0.000194 -0.000209 -0.000000 0.000000 0.000405 -0.000030 18 C -0.000141 0.000066 0.000000 0.000000 0.000043 0.000001 19 C 0.000133 -0.000296 -0.000000 0.000000 0.000006 -0.000027 20 C 0.002881 -0.001440 -0.000010 0.000000 -0.000044 0.000003 21 C -0.000111 0.004407 -0.049360 0.000000 -0.000003 0.000267 22 C -0.000001 0.000004 0.364897 0.000000 -0.000000 -0.000002 23 C -0.000000 -0.000000 -0.113138 -0.000000 0.000000 -0.000000 24 C -0.000000 -0.000000 0.456903 -0.000000 -0.000000 0.000000 25 C -0.000000 0.000000 -0.061816 0.000009 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.004388 -0.000097 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000125 0.000284 0.000000 0.000000 28 C -0.000000 -0.000000 0.000002 -0.091541 -0.000000 0.000000 29 C -0.000000 0.000000 0.000528 0.000337 0.000000 -0.000000 30 C -0.000000 0.000000 -0.008499 -0.000094 0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.878587 0.000000 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0.000000 26 C 0.001466 0.372032 -0.023957 0.000414 0.003504 0.000000 27 C 0.000081 -0.025453 0.376364 0.003216 0.000464 -0.000000 28 C -0.000000 0.002353 -0.035546 -0.036203 0.002460 0.000000 29 C 0.000000 0.000536 0.003112 0.376730 -0.029854 -0.000000 30 C -0.000162 0.003580 0.000491 -0.024040 0.376405 0.000000 31 C 0.000000 -0.000168 -0.003417 -0.003581 -0.000148 0.000000 32 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000019 33 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000096 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000003 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000058 -0.000056 37 H 0.432765 0.000604 0.000001 0.000000 -0.000005 0.000000 38 H 0.000604 0.521772 -0.003606 0.000016 -0.000137 0.000000 39 H 0.000001 -0.003606 0.492055 -0.000131 0.000016 0.000000 40 H 0.000000 0.000016 -0.000131 0.493660 -0.003440 0.000000 41 H -0.000005 -0.000137 0.000016 -0.003440 0.502058 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.490989 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018232 43 1 S 0.000665 2 F -0.000000 3 F 0.000139 4 O -0.001497 5 H -0.000190 6 N 0.000078 7 N 0.002460 8 N -0.035583 9 N -0.000021 10 N 0.000000 11 C -0.000242 12 C -0.001476 13 C 0.390628 14 C -0.038941 15 C 0.005308 16 C 0.000020 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000031 21 C -0.002824 22 C 0.001088 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 0.000005 33 H 0.000523 34 H -0.000009 35 H -0.000000 36 H 0.000126 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018232 43 H 0.504489 Mulliken charges: 1 1 S 0.402990 2 F -0.336467 3 F -0.346098 4 O -0.602002 5 H 0.366011 6 N -0.526803 7 N -0.302799 8 N -0.272845 9 N -0.512439 10 N -0.527862 11 C 0.189055 12 C 0.264386 13 C -0.083759 14 C 0.234510 15 C -0.012790 16 C -0.248756 17 C 0.412450 18 C -0.249563 19 C -0.198301 20 C 0.352191 21 C -0.118755 22 C 0.076821 23 C -0.375750 24 C 0.319112 25 C 0.065909 26 C -0.158952 27 C -0.137041 28 C 0.063016 29 C -0.131261 30 C -0.145907 31 C 0.279706 32 H 0.174108 33 H 0.202240 34 H 0.161689 35 H 0.160805 36 H 0.208748 37 H 0.235930 38 H 0.167571 39 H 0.192615 40 H 0.191249 41 H 0.180117 42 H 0.193461 43 H 0.193461 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.402990 2 F -0.336467 3 F -0.346098 4 O -0.235990 6 N -0.526803 7 N -0.302799 8 N -0.272845 9 N -0.512439 10 N -0.527862 11 C 0.363163 12 C 0.466626 13 C 0.303162 14 C 0.234510 15 C -0.012790 16 C -0.087067 17 C 0.412450 18 C -0.088758 19 C -0.198301 20 C 0.352191 21 C 0.089992 22 C 0.076821 23 C -0.139820 24 C 0.319112 25 C 0.065909 26 C 0.008619 27 C 0.055574 28 C 0.063016 29 C 0.059988 30 C 0.034210 31 C 0.279706 APT charges: 1 1 S 0.390124 2 F -0.855934 3 F -0.402248 4 O -0.589190 5 H 0.264219 6 N -0.644681 7 N -0.311891 8 N -0.404467 9 N -0.157162 10 N -0.662079 11 C 0.315684 12 C 0.452915 13 C 0.587248 14 C 0.101736 15 C 0.456277 16 C -0.293543 17 C 0.816610 18 C 0.610896 19 C -0.823876 20 C 0.087980 21 C 0.451445 22 C 0.140826 23 C -0.639992 24 C 0.009879 25 C 0.221318 26 C -0.171890 27 C 0.106532 28 C -0.159481 29 C 0.018995 30 C -0.212271 31 C 0.588275 32 H 0.052695 33 H 0.108214 34 H 0.117939 35 H -0.069749 36 H 0.071886 37 H 0.151204 38 H 0.071805 39 H 0.035577 40 H 0.041843 41 H 0.101078 42 H 0.049283 43 H -0.024027 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.390124 2 F -0.855934 3 F -0.402248 4 O -0.324970 6 N -0.644681 7 N -0.311891 8 N -0.404467 9 N -0.157162 10 N -0.662079 11 C 0.368378 12 C 0.561129 13 C 0.612504 14 C 0.101736 15 C 0.456277 16 C -0.175604 17 C 0.816610 18 C 0.541147 19 C -0.823876 20 C 0.087980 21 C 0.523331 22 C 0.140826 23 C -0.488788 24 C 0.009879 25 C 0.221318 26 C -0.100085 27 C 0.142109 28 C -0.159481 29 C 0.060837 30 C -0.111193 31 C 0.588275 Electronic spatial extent (au): = 102079.2128 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0070 Y= -9.2897 Z= 6.2008 Tot= 11.1691 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.5572 YY= -314.5187 ZZ= -188.5496 XY= -13.0787 XZ= 36.1541 YZ= -37.2203 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 45.9846 YY= -85.9769 ZZ= 39.9923 XY= -13.0787 XZ= 36.1541 YZ= -37.2203 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1150.5959 YYY= -5633.7765 ZZZ= -5329.3329 XYY= -580.1769 XXY= -1404.7142 XXZ= -1148.5423 XZZ= 43.3727 YZZ= -2361.6337 YYZ= -2041.8532 XYZ= 164.7618 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7396.0788 YYYY= -80667.7117 ZZZZ= -114830.0846 XXXY= -8432.1773 XXXZ= -5569.5583 YYYX= -10793.9863 YYYZ= -37844.7860 ZZZX= -1429.9979 ZZZY= -53099.4948 XXYY= -12433.9806 XXZZ= -12377.5977 YYZZ= -36175.1486 XXYZ= -8994.8371 YYXZ= -1346.3315 ZZXY= -370.2768 N-N= 2.809447673477D+03 E-N=-9.726439419675D+03 KE= 1.743364051145D+03 Exact polarizability: 209.096 -51.394 507.216 -11.338-257.4591205.174 Approx polarizability: 400.732-626.3803543.115 857.931********7851.240 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 --- -2.7033 0.0009 0.0017 0.0019 3.9015 8.0763 Low frequencies --- 16.9724 25.3520 33.3089 Diagonal vibrational polarizability: 226.5948892 176.8770644 273.5529464 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 -- 16.9161 25.2830 33.3052 Red. masses -- 9.9460 4.5629 6.6445 Frc consts -- 0.0017 0.0017 0.0043 IR Inten -- 1.3488 0.4167 2.3589 Atom AN X Y Z X Y Z X Y Z 1 16 -0.11 0.01 -0.02 0.07 0.03 0.01 -0.05 -0.09 0.03 2 9 0.21 -0.05 -0.22 -0.00 0.07 -0.03 0.03 0.02 0.00 3 9 -0.16 0.02 0.00 0.03 0.01 -0.01 0.06 -0.09 0.05 4 8 -0.09 0.02 -0.01 -0.06 0.02 -0.01 -0.00 -0.08 -0.01 5 1 -0.09 0.01 -0.05 -0.06 0.03 0.01 -0.00 -0.07 -0.01 6 7 0.11 0.02 0.14 -0.04 -0.10 0.04 -0.09 0.22 -0.14 7 7 0.02 0.02 0.11 -0.01 -0.08 -0.02 0.05 0.12 0.09 8 7 -0.02 0.03 0.11 -0.03 -0.05 0.01 0.00 0.03 -0.01 9 7 -0.14 0.00 -0.01 -0.01 0.02 0.00 -0.03 -0.07 -0.01 10 7 0.30 -0.03 0.10 -0.08 -0.05 0.00 0.08 0.17 -0.04 11 6 0.10 0.01 0.12 -0.01 -0.11 0.00 -0.01 0.23 0.01 12 6 0.03 0.03 0.12 -0.04 -0.07 0.04 -0.08 0.09 -0.15 13 6 -0.10 0.04 0.08 -0.03 -0.01 -0.00 0.02 -0.10 0.02 14 6 -0.12 0.02 -0.00 -0.03 0.02 -0.01 0.01 -0.09 0.01 15 6 -0.05 0.00 -0.06 -0.01 0.03 -0.01 0.02 -0.06 0.02 16 6 0.04 -0.02 -0.11 -0.02 0.04 -0.02 0.02 -0.03 0.01 17 6 0.11 -0.03 -0.16 0.01 0.06 -0.02 0.03 -0.00 0.02 18 6 0.10 -0.03 -0.17 0.04 0.05 -0.03 0.05 -0.00 0.04 19 6 0.00 -0.02 -0.11 0.05 0.04 -0.02 0.06 -0.03 0.05 20 6 -0.07 0.00 -0.06 0.02 0.03 -0.01 0.05 -0.06 0.04 21 6 -0.18 0.02 -0.02 -0.03 0.02 -0.01 0.01 -0.10 0.01 22 6 -0.15 0.01 -0.02 -0.00 0.02 -0.00 -0.02 -0.09 0.01 23 6 -0.07 0.00 -0.01 0.09 0.02 0.02 -0.06 -0.06 0.02 24 6 -0.09 0.00 -0.00 0.04 0.02 0.01 -0.04 -0.05 0.00 25 6 -0.03 -0.01 0.01 0.03 0.01 0.01 -0.04 -0.02 -0.01 26 6 0.05 -0.01 0.02 0.23 0.03 0.04 0.09 0.03 0.05 27 6 0.12 -0.01 0.04 0.21 0.01 0.04 0.12 0.07 0.04 28 6 0.13 -0.02 0.05 -0.02 -0.02 0.01 0.01 0.07 -0.03 29 6 0.04 -0.01 0.05 -0.22 -0.04 -0.03 -0.13 0.01 -0.08 30 6 -0.03 -0.01 0.03 -0.20 -0.02 -0.02 -0.15 -0.03 -0.07 31 6 0.22 -0.02 0.08 -0.05 -0.04 0.00 0.05 0.12 -0.03 32 1 0.15 0.01 0.13 0.00 -0.13 -0.01 0.01 0.33 0.07 33 1 0.02 0.03 0.13 -0.06 -0.05 0.06 -0.13 0.04 -0.25 34 1 0.06 -0.02 -0.11 -0.04 0.04 -0.01 -0.00 -0.03 -0.01 35 1 0.16 -0.05 -0.23 0.06 0.07 -0.03 0.06 0.02 0.05 36 1 -0.21 0.01 -0.02 -0.06 0.02 -0.01 0.02 -0.10 0.01 37 1 -0.04 0.00 -0.01 0.13 0.03 0.02 -0.08 -0.05 0.04 38 1 0.05 -0.01 0.00 0.42 0.05 0.07 0.18 0.04 0.09 39 1 0.19 -0.02 0.04 0.37 0.03 0.07 0.22 0.11 0.08 40 1 0.04 -0.02 0.06 -0.41 -0.06 -0.05 -0.22 0.01 -0.13 41 1 -0.09 -0.01 0.02 -0.35 -0.04 -0.05 -0.25 -0.07 -0.11 42 1 -0.13 0.05 0.09 -0.01 -0.01 -0.02 0.04 -0.12 0.11 43 1 -0.13 0.06 0.12 -0.04 -0.01 0.02 0.01 -0.17 -0.04 4 5 6 A A A Frequencies -- 36.3401 44.1799 50.8580 Red. masses -- 8.4820 9.1100 7.2242 Frc consts -- 0.0066 0.0105 0.0110 IR Inten -- 0.8405 2.2579 0.7156 Atom AN X Y Z X Y Z X Y Z 1 16 -0.10 -0.01 -0.06 0.14 -0.10 0.02 -0.08 -0.02 -0.02 2 9 -0.24 0.02 0.16 0.01 0.18 -0.10 0.22 -0.01 -0.05 3 9 0.06 0.00 -0.05 -0.13 -0.02 0.15 -0.12 0.06 0.14 4 8 0.07 0.01 -0.03 -0.07 -0.04 -0.08 0.12 0.03 0.01 5 1 0.07 -0.01 -0.05 -0.07 -0.05 -0.04 0.12 0.01 -0.02 6 7 0.29 -0.05 0.09 0.16 -0.05 0.08 -0.05 -0.11 -0.02 7 7 0.07 -0.02 -0.00 -0.03 -0.03 0.03 -0.17 -0.04 -0.16 8 7 0.10 0.01 0.03 -0.02 -0.02 0.04 0.01 0.01 -0.07 9 7 -0.05 -0.00 -0.05 -0.04 -0.12 -0.02 0.06 -0.01 0.01 10 7 0.18 0.02 -0.00 -0.05 0.23 -0.14 0.09 0.05 -0.01 11 6 0.18 -0.05 0.04 0.08 -0.05 0.05 -0.20 -0.11 -0.12 12 6 0.23 -0.01 0.09 0.09 -0.03 0.07 0.08 -0.03 0.01 13 6 0.05 0.04 0.01 -0.08 -0.02 0.02 0.08 0.07 -0.06 14 6 0.05 0.01 -0.02 -0.08 -0.04 -0.03 0.10 0.03 0.02 15 6 0.02 0.00 -0.01 -0.06 0.01 -0.01 0.04 0.03 0.06 16 6 -0.05 0.01 0.04 -0.02 0.06 -0.07 0.12 0.01 0.01 17 6 -0.15 0.01 0.10 -0.03 0.13 -0.03 0.10 0.01 0.02 18 6 -0.17 0.02 0.11 -0.07 0.13 0.08 -0.03 0.01 0.10 19 6 -0.08 0.01 0.06 -0.11 0.08 0.14 -0.12 0.03 0.15 20 6 0.01 0.01 -0.00 -0.10 0.02 0.09 -0.07 0.04 0.12 21 6 0.02 -0.00 -0.03 -0.11 -0.09 -0.02 0.13 0.00 0.04 22 6 -0.04 -0.00 -0.04 -0.02 -0.11 -0.01 0.06 -0.01 0.01 23 6 -0.13 -0.01 -0.07 0.18 -0.09 0.04 -0.14 -0.03 -0.03 24 6 -0.10 -0.01 -0.06 0.06 -0.10 0.00 -0.04 -0.02 -0.01 25 6 -0.08 -0.01 -0.06 0.05 -0.06 -0.01 -0.05 -0.01 -0.02 26 6 0.03 0.00 -0.04 -0.03 -0.02 0.02 0.00 0.00 0.00 27 6 0.08 0.01 -0.02 -0.05 0.04 -0.01 0.03 0.01 0.00 28 6 0.02 0.00 -0.04 0.01 0.06 -0.07 -0.01 0.01 -0.02 29 6 -0.10 -0.01 -0.06 0.09 0.02 -0.10 -0.08 -0.01 -0.04 30 6 -0.15 -0.02 -0.07 0.11 -0.04 -0.07 -0.10 -0.02 -0.04 31 6 0.11 0.01 -0.02 -0.02 0.14 -0.10 0.04 0.03 -0.01 32 1 0.19 -0.08 0.02 0.10 -0.06 0.05 -0.33 -0.17 -0.17 33 1 0.28 0.01 0.12 0.13 -0.03 0.09 0.22 0.00 0.09 34 1 -0.05 0.01 0.04 0.01 0.06 -0.14 0.23 0.01 -0.04 35 1 -0.25 0.02 0.18 -0.08 0.17 0.11 -0.06 0.00 0.11 36 1 0.04 0.00 -0.02 -0.20 -0.10 -0.00 0.19 0.00 0.07 37 1 -0.18 -0.01 -0.08 0.29 -0.08 0.06 -0.24 -0.03 -0.05 38 1 0.09 0.01 -0.03 -0.08 -0.03 0.06 0.05 0.01 0.01 39 1 0.18 0.02 -0.01 -0.11 0.08 0.01 0.08 0.03 0.02 40 1 -0.15 -0.02 -0.07 0.14 0.04 -0.14 -0.12 -0.01 -0.05 41 1 -0.24 -0.03 -0.09 0.17 -0.08 -0.09 -0.15 -0.03 -0.05 42 1 0.02 0.05 -0.00 -0.10 -0.01 0.03 0.05 0.09 -0.13 43 1 0.04 0.06 0.04 -0.09 -0.01 0.04 0.14 0.12 -0.06 7 8 9 A A A Frequencies -- 61.0902 76.0491 87.8306 Red. masses -- 10.2036 5.7028 8.3303 Frc consts -- 0.0224 0.0194 0.0379 IR Inten -- 0.7434 0.8728 0.5931 Atom AN X Y Z X Y Z X Y Z 1 16 0.28 0.02 0.05 0.03 0.03 -0.01 -0.04 -0.03 -0.10 2 9 -0.02 0.01 0.04 0.05 -0.02 -0.02 -0.04 -0.09 0.11 3 9 0.07 0.01 -0.02 -0.10 0.03 0.05 -0.02 0.12 -0.05 4 8 0.05 0.02 0.02 0.01 0.01 0.01 0.07 0.11 0.04 5 1 0.06 0.00 0.07 0.00 0.02 -0.02 0.08 0.07 -0.01 6 7 -0.13 -0.04 0.01 -0.11 -0.04 -0.05 -0.22 -0.05 0.13 7 7 -0.04 -0.01 -0.02 0.33 -0.05 0.04 0.11 0.01 0.06 8 7 -0.00 0.01 0.01 0.01 -0.05 -0.02 0.03 0.07 0.11 9 7 -0.19 -0.02 -0.04 0.02 0.03 -0.01 0.02 -0.08 0.03 10 7 0.38 0.05 0.07 0.05 -0.04 0.02 -0.05 0.24 -0.18 11 6 -0.12 -0.04 -0.02 0.24 -0.04 0.02 -0.05 -0.06 0.08 12 6 -0.06 -0.01 0.03 -0.25 -0.04 -0.07 -0.17 0.04 0.15 13 6 0.02 0.04 0.01 0.02 -0.02 -0.02 0.02 0.16 0.08 14 6 0.03 0.03 0.02 0.03 0.01 -0.01 0.02 0.11 0.05 15 6 0.02 0.02 0.01 0.02 0.00 -0.01 0.02 0.08 0.02 16 6 -0.00 0.01 0.03 0.07 -0.01 -0.04 0.00 0.03 0.07 17 6 0.02 0.01 0.02 -0.01 -0.01 0.01 0.00 -0.03 0.03 18 6 0.07 0.01 -0.02 -0.15 -0.00 0.09 0.05 -0.04 -0.07 19 6 0.09 0.01 -0.04 -0.18 0.01 0.10 0.06 0.01 -0.11 20 6 0.06 0.01 -0.02 -0.08 0.01 0.04 0.02 0.07 -0.05 21 6 -0.03 0.02 0.00 0.04 0.02 -0.01 -0.01 0.06 0.05 22 6 -0.01 0.00 -0.00 0.03 0.03 -0.01 -0.01 -0.02 -0.00 23 6 0.14 -0.00 0.02 0.00 0.03 -0.01 -0.02 -0.11 -0.08 24 6 -0.12 -0.02 -0.03 -0.00 0.03 -0.02 0.02 -0.13 -0.01 25 6 -0.22 -0.04 -0.05 -0.02 0.02 -0.02 0.04 -0.14 -0.01 26 6 -0.27 -0.04 -0.05 -0.03 0.01 -0.03 0.05 -0.10 0.02 27 6 -0.20 -0.03 -0.04 -0.02 0.00 -0.02 0.05 -0.05 0.01 28 6 -0.09 -0.02 -0.02 -0.02 -0.00 -0.01 0.04 -0.04 -0.05 29 6 -0.12 -0.02 -0.03 -0.03 0.01 -0.00 0.05 -0.08 -0.08 30 6 -0.19 -0.03 -0.04 -0.03 0.02 -0.01 0.05 -0.13 -0.06 31 6 0.14 0.01 0.02 0.02 -0.02 0.01 0.00 0.07 -0.10 32 1 -0.16 -0.06 -0.04 0.44 -0.04 0.06 -0.03 -0.12 0.05 33 1 -0.05 0.01 0.05 -0.53 -0.04 -0.12 -0.28 0.08 0.20 34 1 -0.04 0.02 0.06 0.15 -0.01 -0.08 -0.01 0.03 0.13 35 1 0.08 0.00 -0.03 -0.22 -0.01 0.14 0.07 -0.08 -0.11 36 1 -0.15 0.02 -0.02 0.04 0.02 -0.01 -0.01 0.06 0.10 37 1 0.27 -0.00 0.03 -0.01 0.03 -0.01 -0.04 -0.14 -0.12 38 1 -0.33 -0.05 -0.06 -0.02 0.01 -0.04 0.05 -0.11 0.05 39 1 -0.19 -0.03 -0.04 -0.02 -0.01 -0.03 0.05 -0.02 0.03 40 1 -0.06 -0.01 -0.02 -0.03 0.01 0.01 0.05 -0.08 -0.12 41 1 -0.18 -0.03 -0.04 -0.04 0.03 -0.00 0.05 -0.17 -0.09 42 1 0.02 0.04 -0.02 0.04 -0.01 -0.06 -0.02 0.18 0.02 43 1 0.03 0.05 0.01 0.02 0.00 0.00 0.03 0.22 0.14 10 11 12 A A A Frequencies -- 104.9709 129.2851 139.2345 Red. masses -- 6.8729 7.8225 9.7323 Frc consts -- 0.0446 0.0770 0.1112 IR Inten -- 3.1691 1.8978 2.2660 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.02 0.03 -0.01 0.07 -0.05 -0.04 -0.05 -0.01 2 9 -0.04 -0.02 0.02 0.10 -0.03 -0.08 -0.15 0.04 0.03 3 9 -0.11 0.06 0.04 0.14 0.01 -0.17 -0.19 -0.01 0.13 4 8 -0.06 0.03 0.01 -0.19 0.02 0.04 -0.01 -0.03 -0.03 5 1 -0.06 0.04 0.10 -0.21 0.13 -0.01 -0.01 -0.03 -0.07 6 7 0.19 -0.02 -0.08 0.03 0.05 0.00 -0.10 0.02 0.09 7 7 0.04 -0.00 -0.13 -0.08 -0.02 0.12 0.01 0.01 0.12 8 7 -0.12 0.01 -0.14 0.01 -0.08 0.07 0.09 0.01 0.13 9 7 0.16 -0.02 0.10 0.21 0.05 0.08 0.32 0.00 0.02 10 7 0.09 0.14 0.02 0.14 0.21 -0.04 0.20 -0.25 0.07 11 6 0.22 -0.02 -0.09 -0.06 0.06 0.08 -0.10 0.02 0.10 12 6 -0.01 0.01 -0.11 0.07 -0.04 -0.00 0.01 0.01 0.11 13 6 -0.07 0.04 -0.13 -0.02 -0.14 0.07 -0.00 -0.01 0.09 14 6 -0.05 0.03 0.01 -0.05 0.01 0.00 -0.02 -0.03 -0.02 15 6 -0.10 0.05 0.05 0.02 0.01 -0.03 0.01 -0.03 -0.04 16 6 -0.11 0.03 0.07 0.04 0.00 -0.05 -0.00 -0.01 -0.05 17 6 -0.01 -0.00 -0.01 -0.02 -0.01 -0.02 -0.01 0.01 -0.03 18 6 0.14 -0.01 -0.13 -0.18 0.00 0.06 0.10 -0.00 -0.09 19 6 0.11 0.00 -0.13 -0.16 0.01 0.04 0.08 -0.01 -0.06 20 6 -0.03 0.04 -0.01 -0.00 0.01 -0.05 -0.03 -0.02 -0.01 21 6 0.09 0.01 0.07 0.04 0.08 0.01 0.05 -0.04 -0.01 22 6 0.12 -0.01 0.08 0.11 0.08 0.04 0.17 -0.04 0.00 23 6 -0.04 -0.05 0.03 0.05 0.01 -0.04 0.01 -0.00 -0.00 24 6 0.05 -0.04 0.07 0.14 0.00 0.03 0.19 0.02 0.00 25 6 -0.02 -0.06 0.06 0.05 -0.05 0.03 0.09 0.07 -0.05 26 6 -0.05 -0.05 0.07 -0.02 -0.08 0.01 -0.01 0.08 -0.06 27 6 -0.07 -0.03 0.06 -0.11 -0.10 -0.00 -0.13 0.09 -0.10 28 6 -0.08 -0.03 0.04 -0.12 -0.10 0.00 -0.15 0.09 -0.14 29 6 -0.09 -0.05 0.03 -0.12 -0.09 0.01 -0.12 0.08 -0.14 30 6 -0.06 -0.06 0.04 -0.03 -0.07 0.03 0.00 0.06 -0.11 31 6 -0.01 0.03 0.04 -0.02 -0.01 -0.01 -0.03 -0.00 -0.07 32 1 0.36 -0.03 -0.07 -0.12 0.12 0.10 -0.17 0.02 0.09 33 1 -0.09 0.01 -0.11 0.15 -0.08 -0.05 0.04 0.01 0.11 34 1 -0.18 0.03 0.13 0.10 0.00 -0.08 -0.04 -0.01 -0.04 35 1 0.27 -0.02 -0.24 -0.27 -0.01 0.12 0.18 0.01 -0.14 36 1 0.15 0.01 0.10 0.13 0.08 -0.00 0.09 -0.05 0.01 37 1 -0.13 -0.06 0.00 -0.01 -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 -0.01 -0.17 0.11 -0.09 40 1 -0.10 -0.05 0.01 -0.15 -0.10 0.01 -0.16 0.08 -0.18 41 1 -0.05 -0.07 0.03 -0.01 -0.06 0.04 0.04 0.04 -0.12 42 1 -0.07 0.05 -0.18 0.08 -0.18 0.15 -0.04 0.00 0.12 43 1 -0.00 0.07 -0.15 -0.12 -0.25 0.04 -0.05 0.00 0.13 13 14 15 A A A Frequencies -- 157.7172 162.6638 179.2215 Red. masses -- 7.8888 9.3106 8.8662 Frc consts -- 0.1156 0.1451 0.1678 IR Inten -- 5.9437 10.4411 2.5719 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 -0.09 0.08 -0.00 0.10 -0.01 0.06 -0.10 0.09 2 9 -0.01 0.11 -0.17 -0.20 0.11 0.00 -0.10 -0.04 0.05 3 9 0.14 -0.09 -0.17 -0.19 -0.11 0.18 -0.12 0.26 -0.10 4 8 0.20 -0.03 -0.11 0.11 -0.07 -0.03 -0.08 0.02 -0.15 5 1 0.23 -0.17 -0.11 0.12 -0.11 -0.10 -0.09 0.11 -0.04 6 7 -0.09 -0.05 0.08 -0.07 0.00 -0.02 -0.04 0.02 -0.07 7 7 0.08 0.06 -0.10 0.05 -0.01 0.02 0.03 -0.05 0.07 8 7 0.05 0.14 -0.01 0.12 -0.02 0.02 0.14 -0.10 0.03 9 7 0.09 -0.05 0.04 -0.00 0.12 -0.03 0.01 -0.08 0.01 10 7 0.04 0.04 0.11 -0.02 0.33 -0.08 -0.11 0.00 0.08 11 6 0.00 -0.06 -0.04 -0.06 0.00 -0.01 -0.08 0.03 0.01 12 6 -0.05 0.09 0.09 0.05 -0.01 -0.00 0.10 -0.07 -0.05 13 6 0.00 0.20 -0.03 0.06 -0.02 0.01 0.08 -0.13 0.02 14 6 0.02 -0.01 -0.05 0.05 -0.06 -0.05 0.04 0.00 -0.06 15 6 -0.02 -0.04 -0.09 0.07 -0.10 -0.10 0.14 0.11 -0.11 16 6 -0.04 -0.00 -0.11 0.07 -0.06 -0.14 0.17 0.09 -0.12 17 6 -0.06 0.04 -0.09 0.01 0.01 -0.07 0.01 0.03 -0.07 18 6 -0.11 0.05 -0.00 0.09 0.00 -0.05 -0.08 0.03 -0.10 19 6 -0.06 0.00 -0.01 0.08 -0.03 -0.01 -0.07 0.05 -0.13 20 6 0.01 -0.04 -0.09 -0.01 -0.09 0.00 0.02 0.13 -0.12 21 6 -0.04 -0.10 -0.02 -0.01 0.00 -0.08 0.08 -0.07 0.00 22 6 0.03 -0.09 0.02 0.00 0.09 -0.03 0.07 -0.08 0.02 23 6 -0.02 -0.04 0.09 -0.01 0.11 -0.03 -0.10 -0.06 0.05 24 6 0.06 -0.02 0.07 -0.00 0.11 -0.02 -0.10 -0.05 0.02 25 6 0.03 0.00 0.07 -0.00 0.03 0.01 -0.10 -0.02 0.04 26 6 -0.01 0.02 0.09 0.02 -0.05 -0.04 -0.05 0.01 0.07 27 6 -0.07 0.01 0.08 0.01 -0.17 0.01 0.05 0.04 0.09 28 6 -0.08 0.01 0.08 -0.01 -0.19 0.11 0.08 0.05 0.10 29 6 -0.06 -0.00 0.07 -0.02 -0.12 0.17 0.04 0.02 0.07 30 6 -0.01 -0.00 0.08 -0.02 0.01 0.13 -0.06 -0.01 0.05 31 6 -0.04 0.03 0.09 -0.01 -0.08 0.07 0.03 0.04 0.10 32 1 0.01 -0.16 -0.09 -0.14 0.01 -0.02 -0.19 0.09 0.02 33 1 -0.12 0.15 0.18 0.08 -0.02 -0.01 0.18 -0.11 -0.11 34 1 -0.04 -0.01 -0.15 0.05 -0.07 -0.17 0.23 0.09 -0.12 35 1 -0.16 0.08 0.05 0.11 0.04 -0.04 -0.15 0.00 -0.07 36 1 -0.08 -0.10 -0.00 -0.04 0.00 -0.15 0.08 -0.07 0.03 37 1 -0.07 -0.02 0.10 -0.02 0.11 -0.03 -0.16 -0.05 0.06 38 1 0.01 0.01 0.11 0.04 -0.03 -0.12 -0.09 0.00 0.09 39 1 -0.08 0.01 0.07 0.03 -0.25 -0.06 0.08 0.05 0.10 40 1 -0.08 -0.00 0.05 -0.04 -0.14 0.27 0.07 0.03 0.05 41 1 0.01 0.01 0.09 -0.04 0.09 0.19 -0.09 -0.01 0.05 42 1 -0.13 0.24 -0.09 0.03 -0.01 0.01 0.15 -0.15 0.07 43 1 0.08 0.30 0.02 0.05 -0.00 0.04 -0.01 -0.19 0.03 16 17 18 A A A Frequencies -- 192.3085 226.2994 252.8100 Red. masses -- 7.6134 7.4649 6.9307 Frc consts -- 0.1659 0.2252 0.2610 IR Inten -- 2.1629 14.0769 1.4049 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 0.00 -0.08 0.12 0.12 -0.07 0.02 -0.09 -0.02 0.10 3 9 -0.02 0.13 0.02 0.03 0.11 -0.04 0.05 -0.01 0.03 4 8 0.02 0.01 -0.06 -0.01 -0.05 -0.14 -0.11 0.01 0.10 5 1 0.02 0.03 -0.09 -0.00 -0.08 0.06 -0.12 0.08 -0.01 6 7 0.01 -0.01 -0.06 -0.02 0.00 0.04 0.07 -0.01 0.08 7 7 0.01 -0.02 -0.05 0.01 0.00 0.04 -0.12 0.06 -0.08 8 7 0.01 -0.02 -0.05 0.01 0.01 0.04 -0.22 0.10 -0.05 9 7 -0.18 -0.03 -0.05 0.05 0.03 -0.10 0.06 0.00 0.01 10 7 0.16 0.04 0.06 0.03 0.11 -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 0.07 0.09 0.15 -0.01 -0.09 16 6 0.12 0.04 0.01 -0.16 0.07 0.15 0.33 -0.03 -0.18 17 6 0.05 -0.01 0.03 -0.04 0.02 0.07 0.12 -0.02 -0.05 18 6 0.01 -0.01 0.01 0.01 0.01 -0.01 -0.03 -0.01 0.06 19 6 0.01 0.02 -0.01 -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 -0.11 -0.04 -0.04 0.02 -0.12 -0.03 -0.07 -0.00 0.02 22 6 -0.25 -0.05 -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 0.01 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 -0.00 0.00 -0.08 27 6 -0.12 -0.01 0.00 0.03 -0.13 -0.15 0.02 -0.05 -0.07 28 6 -0.20 -0.02 -0.01 0.01 -0.16 -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 0.01 0.05 -0.00 0.14 0.01 -0.02 0.04 -0.03 31 6 -0.11 -0.01 0.01 0.01 -0.15 -0.05 0.03 -0.06 -0.06 32 1 -0.00 0.00 -0.05 -0.01 -0.00 0.04 0.19 -0.08 -0.02 33 1 0.03 -0.03 -0.07 -0.02 0.01 0.05 -0.19 0.11 0.11 34 1 0.15 0.04 0.02 -0.19 0.07 0.19 0.42 -0.03 -0.22 35 1 -0.06 -0.02 0.05 0.09 -0.00 -0.07 -0.19 -0.00 0.17 36 1 -0.11 -0.04 -0.02 0.03 -0.12 -0.01 -0.14 -0.01 0.05 37 1 0.52 0.04 0.15 -0.14 0.14 0.16 -0.13 0.03 0.09 38 1 0.13 0.02 0.06 0.09 0.07 -0.31 0.01 0.01 -0.13 39 1 -0.20 -0.03 -0.02 0.06 -0.22 -0.22 0.03 -0.06 -0.08 40 1 -0.15 -0.02 -0.00 -0.03 -0.06 0.21 0.00 -0.01 0.05 41 1 0.17 0.03 0.07 -0.02 0.23 0.08 -0.03 0.06 -0.02 42 1 0.06 -0.02 -0.04 -0.08 0.01 0.03 -0.12 0.06 0.01 43 1 0.06 -0.03 -0.04 -0.04 0.02 0.04 0.01 0.05 -0.08 19 20 21 A A A Frequencies -- 276.8821 284.1017 292.6341 Red. masses -- 9.9280 5.8804 6.7098 Frc consts -- 0.4484 0.2796 0.3385 IR Inten -- 0.7982 3.9502 2.6111 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.01 0.17 -0.13 -0.04 0.04 -0.06 0.05 -0.02 2 9 -0.09 0.18 -0.15 -0.01 0.02 -0.04 -0.00 0.04 0.00 3 9 -0.08 0.07 -0.12 -0.01 -0.04 -0.00 -0.01 0.13 -0.06 4 8 0.15 0.04 0.37 -0.12 0.04 0.10 0.32 -0.10 -0.05 5 1 0.16 -0.02 0.29 -0.15 0.17 -0.00 0.37 -0.36 -0.10 6 7 0.02 0.02 -0.09 -0.04 -0.01 -0.01 0.08 0.03 -0.01 7 7 0.00 -0.06 0.05 0.09 0.03 -0.06 -0.15 -0.07 0.12 8 7 0.03 -0.11 0.00 0.13 0.05 -0.01 -0.21 -0.13 0.02 9 7 -0.15 -0.00 0.05 0.02 -0.00 0.01 0.10 0.04 0.04 10 7 0.11 -0.05 -0.14 -0.11 -0.02 -0.07 -0.08 -0.02 -0.03 11 6 -0.01 0.03 0.00 -0.02 -0.02 -0.05 0.03 0.04 0.09 12 6 0.05 -0.07 -0.09 0.06 0.04 0.02 -0.10 -0.09 -0.05 13 6 0.09 -0.01 0.01 0.04 0.01 -0.01 -0.03 -0.01 0.03 14 6 0.08 0.07 0.12 0.02 0.03 0.02 0.01 -0.05 0.02 15 6 -0.01 -0.03 -0.00 -0.01 -0.01 -0.00 0.02 -0.00 0.02 16 6 -0.03 -0.02 -0.04 -0.03 -0.01 -0.00 0.01 0.02 0.01 17 6 -0.03 0.01 -0.06 -0.02 -0.01 -0.01 0.01 0.02 0.00 18 6 -0.03 0.01 -0.07 -0.00 -0.01 -0.01 0.00 0.02 -0.01 19 6 -0.05 -0.01 -0.06 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 20 6 -0.04 -0.02 -0.06 -0.02 -0.01 -0.01 0.01 0.02 0.01 21 6 0.07 0.08 0.12 0.10 0.02 0.05 -0.10 -0.04 -0.03 22 6 -0.06 0.01 0.08 -0.04 -0.02 0.00 0.00 0.03 0.02 23 6 -0.09 -0.00 0.12 0.30 0.03 0.12 0.13 0.03 0.02 24 6 -0.08 0.00 0.05 0.12 0.02 0.04 0.10 0.02 0.03 25 6 0.06 -0.00 0.02 -0.09 0.01 -0.02 -0.05 -0.02 -0.00 26 6 0.11 -0.04 -0.02 -0.16 -0.02 -0.06 -0.12 -0.03 -0.02 27 6 0.01 -0.05 -0.06 0.01 -0.02 -0.03 -0.01 -0.00 -0.00 28 6 -0.08 -0.06 -0.15 0.19 -0.00 0.01 0.13 0.02 0.01 29 6 0.02 -0.01 -0.09 0.00 -0.00 -0.01 -0.00 -0.00 -0.02 30 6 0.12 0.00 -0.05 -0.17 -0.00 -0.05 -0.12 -0.03 -0.03 31 6 -0.06 -0.06 -0.17 0.17 -0.01 -0.00 0.12 0.02 0.00 32 1 -0.04 0.10 0.03 -0.08 -0.06 -0.08 0.12 0.13 0.16 33 1 0.09 -0.12 -0.16 0.09 0.06 0.06 -0.14 -0.14 -0.15 34 1 -0.06 -0.02 -0.01 -0.03 -0.01 -0.00 0.01 0.02 0.00 35 1 -0.02 -0.01 -0.08 0.01 -0.01 -0.03 -0.00 0.01 -0.00 36 1 0.05 0.08 0.17 0.25 0.02 0.13 -0.15 -0.03 -0.12 37 1 -0.09 0.02 0.15 0.50 0.05 0.18 0.17 0.02 0.02 38 1 0.18 -0.02 -0.04 -0.28 -0.03 -0.10 -0.20 -0.04 -0.03 39 1 -0.01 -0.02 -0.03 0.00 -0.03 -0.03 -0.02 0.01 0.01 40 1 0.01 -0.02 -0.05 0.00 -0.01 0.02 -0.01 -0.00 -0.02 41 1 0.18 -0.04 -0.08 -0.25 -0.01 -0.06 -0.18 -0.05 -0.06 42 1 0.15 -0.01 -0.10 0.03 0.00 0.04 -0.03 0.02 -0.14 43 1 0.08 0.01 0.04 0.03 -0.01 -0.02 0.01 0.07 0.06 22 23 24 A A A Frequencies -- 316.2957 342.0409 356.1448 Red. masses -- 10.0136 7.8139 4.6459 Frc consts -- 0.5902 0.5386 0.3472 IR Inten -- 2.7933 12.7195 14.2742 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.20 -0.18 0.01 0.05 -0.07 -0.02 0.02 0.01 2 9 -0.02 0.07 -0.05 -0.04 0.15 -0.07 -0.03 -0.01 -0.02 3 9 -0.02 -0.00 -0.03 -0.05 0.30 -0.12 0.00 -0.11 0.01 4 8 0.04 0.07 0.30 -0.10 -0.25 0.06 0.02 0.07 -0.21 5 1 0.04 0.11 0.01 -0.11 -0.17 0.07 0.02 0.10 -0.14 6 7 0.05 0.02 0.02 -0.02 -0.02 0.10 0.04 0.01 0.07 7 7 -0.09 -0.02 0.07 0.00 0.09 -0.08 -0.10 0.00 0.06 8 7 -0.12 -0.05 0.02 -0.02 0.15 -0.02 -0.13 -0.00 0.02 9 7 0.02 -0.13 -0.18 -0.06 0.03 -0.02 -0.12 0.00 -0.01 10 7 -0.04 0.12 0.16 0.01 0.00 0.03 0.03 -0.00 -0.01 11 6 0.02 0.03 0.06 0.02 -0.04 -0.02 0.03 0.01 0.08 12 6 -0.06 -0.04 -0.01 -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 0.04 -0.02 0.02 14 6 0.05 0.09 0.05 0.02 -0.25 0.03 0.08 0.03 0.01 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 -0.00 -0.03 17 6 -0.00 -0.01 0.00 0.02 -0.04 0.02 -0.00 -0.01 -0.03 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 0.05 -0.04 0.01 -0.02 20 6 -0.02 -0.00 -0.02 0.04 -0.05 0.06 -0.05 -0.00 -0.02 21 6 0.10 0.06 0.01 0.18 -0.10 -0.01 0.33 -0.01 0.10 22 6 0.05 -0.14 -0.15 -0.01 0.02 0.00 -0.01 0.01 0.02 23 6 0.07 -0.06 -0.13 0.04 0.02 -0.05 0.08 0.01 0.03 24 6 0.03 -0.03 -0.12 -0.03 0.00 -0.03 -0.06 0.00 0.00 25 6 0.00 0.14 -0.11 -0.00 -0.02 -0.00 -0.02 -0.00 0.01 26 6 0.00 0.16 -0.10 0.02 -0.00 0.02 0.03 -0.00 0.01 27 6 0.01 0.03 -0.03 0.01 0.01 0.01 0.02 -0.00 0.00 28 6 -0.04 -0.00 0.15 -0.03 0.01 0.01 -0.03 -0.01 -0.02 29 6 -0.04 0.02 0.16 0.01 -0.00 -0.00 0.02 0.00 -0.00 30 6 -0.03 0.14 0.08 0.02 -0.02 0.01 0.03 0.00 0.00 31 6 -0.04 -0.03 0.20 -0.03 0.02 0.01 -0.04 -0.01 -0.03 32 1 0.07 0.07 0.10 0.06 -0.14 -0.06 0.10 0.02 0.09 33 1 -0.08 -0.06 -0.05 -0.09 0.18 0.21 -0.15 0.01 0.05 34 1 -0.01 -0.03 0.02 0.00 -0.06 0.05 0.04 0.00 -0.06 35 1 0.01 -0.04 -0.03 0.06 -0.05 0.03 0.02 -0.01 -0.07 36 1 0.14 0.04 0.18 0.44 -0.08 -0.12 0.70 0.00 0.18 37 1 0.12 -0.05 -0.09 0.10 0.01 -0.05 0.22 0.02 0.06 38 1 0.01 0.17 -0.14 0.02 -0.01 0.03 0.05 -0.00 0.01 39 1 0.05 -0.09 -0.14 0.01 0.02 0.02 0.04 0.01 0.01 40 1 -0.04 0.02 0.19 0.02 0.00 -0.02 0.03 0.01 0.00 41 1 -0.06 0.28 0.19 0.04 -0.02 0.01 0.06 -0.00 0.00 42 1 0.09 0.01 -0.06 -0.18 -0.09 0.20 0.13 -0.05 0.05 43 1 0.01 0.02 0.02 0.10 -0.12 -0.11 0.01 -0.10 -0.04 25 26 27 A A A Frequencies -- 376.6935 398.3618 404.3691 Red. masses -- 8.1358 4.0541 2.9565 Frc consts -- 0.6802 0.3790 0.2848 IR Inten -- 1.7605 17.4413 0.0154 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 2 9 0.10 -0.03 -0.16 0.07 -0.12 0.09 0.00 -0.01 0.00 3 9 -0.10 0.05 0.18 -0.05 -0.08 -0.00 0.00 0.00 0.00 4 8 -0.00 0.01 0.00 0.09 -0.09 0.15 -0.00 -0.01 0.01 5 1 -0.01 0.03 0.04 0.10 -0.15 -0.14 -0.00 -0.01 0.00 6 7 0.02 0.00 0.01 0.00 -0.02 0.05 -0.00 0.00 -0.00 7 7 -0.04 0.00 0.00 -0.01 0.05 -0.06 0.00 -0.00 0.00 8 7 -0.04 0.00 -0.00 -0.03 0.08 -0.02 0.00 -0.00 0.00 9 7 -0.01 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 0.00 0.01 0.02 -0.03 -0.02 -0.00 0.00 0.00 12 6 -0.02 0.00 0.01 -0.03 0.06 0.05 0.00 -0.00 -0.00 13 6 0.01 0.00 0.01 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 -0.01 -0.00 15 6 0.11 0.02 -0.09 0.02 0.00 -0.04 -0.00 -0.00 -0.00 16 6 -0.10 0.02 0.04 -0.06 0.13 -0.03 0.00 0.00 -0.00 17 6 -0.25 -0.02 0.09 -0.04 0.15 -0.03 0.00 0.00 -0.00 18 6 -0.30 -0.02 0.19 -0.04 0.16 -0.10 -0.00 0.01 -0.00 19 6 0.32 -0.07 -0.20 -0.04 0.10 -0.04 0.00 0.00 0.00 20 6 0.31 -0.01 -0.16 -0.02 0.01 -0.08 0.00 -0.00 -0.00 21 6 0.04 0.00 0.00 0.01 -0.02 -0.02 0.00 -0.00 0.00 22 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 0.00 23 6 0.01 0.01 0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.00 24 6 -0.01 0.00 -0.00 -0.00 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 -0.03 -0.04 27 6 0.00 0.00 0.00 0.00 0.00 0.01 0.20 0.03 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 -0.01 -0.01 -0.20 -0.03 -0.04 30 6 0.01 -0.01 0.00 0.01 -0.02 0.00 0.21 0.03 0.04 31 6 -0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 32 1 0.02 0.00 0.01 0.05 -0.09 -0.04 -0.01 0.00 0.00 33 1 -0.03 0.00 0.01 -0.06 0.11 0.12 0.01 -0.01 -0.01 34 1 -0.09 0.01 0.08 -0.16 0.13 -0.11 0.00 0.00 -0.01 35 1 -0.49 0.06 0.37 0.00 0.19 -0.12 -0.00 0.01 0.00 36 1 0.08 -0.00 0.02 0.01 -0.02 -0.04 0.01 -0.00 -0.00 37 1 0.03 0.01 0.01 0.00 0.01 -0.00 0.03 -0.00 0.00 38 1 0.00 -0.01 0.01 -0.00 -0.01 0.02 -0.46 -0.06 -0.09 39 1 0.01 0.01 0.01 0.00 0.01 0.01 0.42 0.05 0.08 40 1 0.01 -0.00 -0.01 0.00 -0.00 -0.02 -0.45 -0.06 -0.09 41 1 0.01 -0.01 -0.00 0.01 -0.02 -0.00 0.43 0.06 0.08 42 1 0.01 0.01 -0.00 0.26 -0.28 0.37 -0.03 0.02 -0.03 43 1 0.03 0.00 -0.01 -0.08 -0.49 -0.17 0.01 0.04 0.01 28 29 30 A A A Frequencies -- 409.2250 448.7704 450.0571 Red. masses -- 2.6009 6.6911 7.7939 Frc consts -- 0.2566 0.7940 0.9301 IR Inten -- 1.5431 81.5957 127.8153 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 -0.02 0.06 -0.08 0.01 -0.04 0.04 2 9 0.02 -0.08 0.06 -0.09 -0.11 -0.10 -0.15 -0.18 -0.17 3 9 0.01 -0.01 0.00 0.10 0.07 0.09 0.18 0.10 0.19 4 8 -0.03 -0.10 0.08 0.07 -0.01 -0.02 0.03 0.02 0.07 5 1 -0.03 -0.10 -0.01 0.09 -0.14 -0.12 0.03 -0.03 0.47 6 7 -0.01 0.02 -0.02 -0.02 -0.01 -0.02 0.00 0.00 0.02 7 7 0.02 -0.03 0.05 0.05 0.00 -0.03 -0.02 0.00 0.02 8 7 0.03 -0.05 0.02 0.03 0.01 -0.01 -0.01 0.00 0.00 9 7 -0.03 0.01 -0.01 0.02 -0.11 0.17 -0.02 0.06 -0.12 10 7 0.01 0.00 0.01 0.06 0.03 -0.05 -0.05 -0.01 0.04 11 6 -0.02 0.02 0.02 -0.01 -0.01 -0.04 0.00 0.00 0.02 12 6 0.03 -0.04 -0.02 0.04 0.01 -0.01 -0.02 0.00 0.02 13 6 -0.10 0.14 -0.05 -0.02 -0.05 0.02 0.00 -0.01 -0.01 14 6 -0.04 -0.08 -0.01 -0.06 0.00 0.06 0.02 0.02 -0.03 15 6 -0.03 -0.02 -0.00 -0.06 0.04 0.04 -0.01 0.09 -0.04 16 6 0.02 0.06 -0.07 0.02 0.09 -0.09 -0.07 0.12 -0.08 17 6 -0.01 0.08 -0.04 -0.06 -0.01 -0.13 -0.09 -0.06 -0.22 18 6 -0.03 0.09 -0.02 -0.03 0.00 -0.03 0.04 -0.02 -0.07 19 6 0.02 0.02 -0.00 0.02 -0.11 0.03 -0.08 -0.12 0.13 20 6 0.01 -0.01 -0.01 0.02 0.05 0.13 0.06 0.10 0.19 21 6 0.10 -0.04 0.01 -0.06 -0.00 0.10 0.06 0.02 -0.06 22 6 0.01 0.00 0.00 0.03 0.01 0.13 -0.02 0.00 -0.09 23 6 0.03 0.01 -0.01 0.10 -0.15 0.02 -0.07 0.09 -0.00 24 6 -0.03 0.00 -0.01 -0.05 -0.15 0.09 0.04 0.08 -0.06 25 6 -0.03 -0.01 -0.00 -0.16 0.11 -0.03 0.13 -0.06 0.01 26 6 0.02 -0.00 0.01 0.00 0.11 -0.07 -0.00 -0.06 0.03 27 6 0.00 0.00 0.00 0.09 0.01 -0.04 -0.07 -0.01 0.01 28 6 -0.02 0.00 -0.00 -0.05 -0.03 -0.03 0.04 0.02 0.03 29 6 0.03 0.00 0.00 0.06 0.08 0.07 -0.05 -0.06 -0.04 30 6 -0.00 -0.01 -0.00 -0.02 0.17 0.00 0.01 -0.10 -0.01 31 6 -0.03 0.00 -0.00 -0.12 -0.13 -0.03 0.09 0.09 0.03 32 1 -0.05 0.06 0.03 -0.03 -0.02 -0.05 0.02 0.00 0.02 33 1 0.06 -0.07 -0.07 0.06 0.01 0.00 -0.03 0.01 0.02 34 1 -0.00 0.06 -0.13 0.08 0.08 -0.07 -0.05 0.12 0.09 35 1 -0.03 0.14 0.01 0.02 0.15 0.02 0.17 0.19 -0.04 36 1 0.26 -0.03 0.00 -0.09 0.00 0.08 0.12 0.02 -0.01 37 1 0.08 0.01 0.00 0.19 -0.24 -0.10 -0.13 0.15 0.07 38 1 0.05 0.00 0.02 0.11 0.14 -0.16 -0.08 -0.08 0.09 39 1 0.01 0.01 0.01 0.23 -0.01 -0.04 -0.18 -0.00 0.01 40 1 0.07 0.01 0.00 0.17 0.08 0.20 -0.14 -0.06 -0.14 41 1 0.00 -0.01 -0.00 0.06 0.22 0.06 -0.06 -0.13 -0.04 42 1 -0.42 0.28 -0.37 0.09 -0.11 0.15 0.05 -0.03 0.02 43 1 0.10 0.53 0.17 -0.11 -0.19 -0.04 -0.04 -0.05 -0.02 31 32 33 A A A Frequencies -- 458.8394 483.7169 496.3465 Red. masses -- 5.5158 5.0650 1.1583 Frc consts -- 0.6842 0.6983 0.1681 IR Inten -- 0.8351 15.3605 32.1675 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.04 -0.04 0.00 -0.03 0.01 -0.01 0.00 -0.00 2 9 0.00 -0.00 0.01 -0.02 0.01 -0.00 0.00 0.01 0.02 3 9 -0.01 -0.02 -0.02 0.04 -0.00 -0.03 -0.01 -0.03 0.00 4 8 0.00 -0.03 -0.03 0.06 -0.00 0.03 0.02 -0.01 -0.02 5 1 0.00 -0.05 0.05 0.09 -0.11 -0.33 0.03 -0.13 0.97 6 7 -0.01 -0.00 -0.01 -0.02 -0.01 -0.00 -0.01 -0.00 0.00 7 7 0.02 -0.00 -0.01 0.04 0.01 -0.00 0.01 0.01 -0.00 8 7 0.01 0.00 -0.00 0.03 0.01 0.00 0.00 0.01 -0.00 9 7 -0.09 -0.07 0.08 0.01 0.05 -0.06 0.00 -0.01 -0.00 10 7 -0.10 -0.00 -0.06 -0.00 -0.00 0.03 0.00 0.01 0.01 11 6 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 12 6 0.02 0.00 -0.00 0.03 0.01 0.01 0.01 0.01 0.01 13 6 -0.01 -0.00 0.00 -0.05 -0.06 -0.01 -0.02 -0.02 -0.00 14 6 -0.00 -0.03 0.05 -0.06 0.02 -0.01 -0.01 -0.01 0.00 15 6 -0.05 -0.01 0.05 -0.25 0.05 0.16 -0.02 0.02 -0.00 16 6 0.04 0.02 -0.04 0.16 -0.01 -0.08 0.02 -0.00 -0.00 17 6 0.01 0.03 -0.02 0.01 -0.02 0.00 0.04 0.00 -0.01 18 6 -0.05 0.03 -0.00 -0.10 -0.02 0.09 -0.03 0.00 0.00 19 6 0.05 -0.01 -0.05 0.25 0.01 -0.18 0.00 0.02 -0.03 20 6 -0.03 -0.01 -0.00 -0.21 0.06 0.13 -0.01 0.02 -0.02 21 6 0.05 -0.02 0.09 0.02 -0.00 0.00 0.01 0.00 -0.01 22 6 -0.12 -0.01 0.05 0.00 -0.01 -0.03 0.00 0.01 -0.00 23 6 -0.13 -0.10 -0.04 0.00 0.07 -0.01 0.01 -0.01 0.00 24 6 0.06 -0.08 0.08 0.00 0.07 -0.05 0.01 -0.01 -0.01 25 6 0.27 0.11 0.06 -0.00 -0.04 -0.01 -0.01 -0.00 -0.02 26 6 0.02 0.06 -0.03 -0.00 -0.03 0.01 -0.00 0.01 -0.01 27 6 -0.16 -0.02 -0.06 0.01 0.00 0.01 0.01 0.00 -0.01 28 6 0.10 -0.00 0.01 -0.01 0.01 0.01 -0.00 0.00 0.01 29 6 -0.17 0.03 -0.00 0.01 -0.03 -0.02 0.01 -0.00 -0.00 30 6 -0.00 0.10 0.01 0.01 -0.06 -0.00 -0.00 -0.00 -0.01 31 6 0.26 -0.04 0.04 -0.02 0.05 0.01 -0.02 -0.00 0.01 32 1 -0.01 -0.00 -0.01 -0.03 -0.02 -0.02 -0.00 -0.01 -0.00 33 1 0.03 0.00 -0.00 0.06 0.01 0.02 0.01 0.01 0.01 34 1 0.06 0.02 -0.08 0.44 -0.02 -0.22 0.00 0.00 0.10 35 1 -0.10 0.05 0.04 -0.22 -0.02 0.17 -0.10 -0.02 0.04 36 1 0.18 -0.01 0.09 0.07 -0.00 0.04 0.00 0.01 -0.03 37 1 -0.19 -0.17 -0.14 -0.01 0.12 0.05 0.03 -0.02 -0.00 38 1 -0.14 0.05 -0.13 0.00 -0.04 0.05 0.00 0.01 -0.01 39 1 -0.40 -0.07 -0.12 0.02 0.01 0.02 0.02 -0.00 -0.01 40 1 -0.43 -0.02 0.02 0.03 -0.02 -0.06 0.02 -0.00 -0.00 41 1 -0.20 0.10 -0.01 0.02 -0.07 -0.01 0.00 0.01 -0.00 42 1 -0.04 0.01 -0.01 0.10 -0.13 0.15 -0.02 -0.02 0.02 43 1 0.03 0.02 0.00 -0.20 -0.23 -0.06 -0.03 -0.03 -0.01 34 35 36 A A A Frequencies -- 537.7870 542.8753 556.7655 Red. masses -- 5.8655 7.1068 6.7884 Frc consts -- 0.9995 1.2340 1.2398 IR Inten -- 475.2649 37.3837 6.0884 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.02 -0.05 -0.03 0.15 0.12 -0.08 -0.03 -0.01 2 9 -0.04 0.03 -0.05 -0.02 0.02 -0.02 0.02 -0.00 0.03 3 9 0.06 -0.04 0.10 0.03 -0.02 0.05 -0.01 0.03 -0.00 4 8 0.06 -0.09 0.08 0.02 -0.04 0.04 0.05 0.02 -0.01 5 1 0.10 -0.26 -0.22 0.03 -0.09 -0.44 0.09 -0.15 -0.06 6 7 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 7 7 0.04 0.00 -0.00 0.02 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 0.01 -0.06 0.03 -0.17 -0.01 -0.03 10 7 0.03 -0.04 -0.11 -0.06 0.10 0.23 -0.10 -0.01 -0.01 11 6 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 12 6 0.03 0.00 0.01 0.02 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 -0.11 -0.03 -0.06 -0.05 -0.02 -0.02 -0.11 0.04 -0.05 15 6 -0.01 0.16 -0.08 -0.00 0.08 -0.03 -0.03 -0.02 -0.03 16 6 0.02 -0.06 0.08 0.00 -0.03 0.05 -0.00 -0.04 -0.02 17 6 0.08 -0.14 0.02 0.03 -0.07 0.01 0.00 -0.00 0.02 18 6 0.04 -0.14 0.04 0.02 -0.07 0.01 0.03 -0.00 0.04 19 6 -0.13 0.27 -0.06 -0.07 0.12 -0.03 -0.01 0.00 0.06 20 6 0.05 0.20 -0.14 0.03 0.09 -0.07 0.07 -0.03 -0.03 21 6 0.05 -0.06 -0.01 0.02 -0.04 0.01 0.01 0.08 -0.00 22 6 -0.05 -0.03 -0.01 -0.04 -0.02 0.02 0.43 0.06 0.09 23 6 -0.01 0.03 -0.04 -0.01 -0.13 0.06 0.11 0.00 0.03 24 6 -0.02 0.04 0.04 0.01 -0.11 -0.06 -0.17 -0.01 -0.04 25 6 -0.02 0.03 0.10 0.05 -0.06 -0.20 -0.02 -0.01 -0.01 26 6 -0.01 -0.01 0.09 0.04 0.03 -0.20 0.11 0.01 0.02 27 6 -0.02 -0.02 0.08 0.02 0.05 -0.19 -0.10 -0.01 -0.02 28 6 0.01 -0.01 -0.03 -0.02 0.03 0.07 -0.13 -0.02 -0.02 29 6 -0.02 0.06 0.05 0.03 -0.11 -0.11 -0.09 -0.02 -0.02 30 6 -0.02 0.05 0.07 0.05 -0.10 -0.15 0.11 0.01 0.02 31 6 0.02 -0.02 -0.10 -0.03 0.01 0.23 0.28 0.05 0.06 32 1 -0.03 -0.01 -0.01 -0.01 -0.00 -0.01 -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 0.30 0.03 -0.03 0.12 -0.03 -0.04 -0.01 35 1 -0.07 -0.37 -0.03 -0.03 -0.18 -0.02 0.07 -0.00 0.02 36 1 0.31 -0.06 0.05 0.16 -0.04 0.05 -0.31 0.07 -0.08 37 1 0.06 0.03 -0.03 0.02 -0.16 0.01 0.24 0.02 0.07 38 1 -0.02 -0.01 0.05 0.03 0.02 -0.13 0.28 0.04 0.06 39 1 -0.04 0.04 0.13 0.06 -0.09 -0.30 -0.01 -0.00 -0.01 40 1 -0.04 0.04 0.12 0.05 -0.08 -0.27 0.01 -0.00 -0.00 41 1 -0.02 0.03 0.04 0.03 -0.04 -0.10 0.27 0.03 0.05 42 1 -0.14 -0.04 0.04 -0.06 -0.01 0.01 -0.02 -0.09 0.10 43 1 -0.19 -0.06 -0.01 -0.07 -0.01 -0.00 -0.28 -0.16 -0.03 37 38 39 A A A Frequencies -- 563.9756 573.4327 578.5241 Red. masses -- 3.9826 7.1661 3.6827 Frc consts -- 0.7463 1.3883 0.7262 IR Inten -- 53.4259 5.9564 38.2449 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.06 0.01 -0.00 0.04 -0.00 0.02 0.01 -0.00 2 9 -0.01 -0.01 0.06 -0.01 0.01 -0.00 -0.02 0.00 -0.00 3 9 -0.06 0.04 -0.01 -0.00 -0.01 0.00 -0.01 -0.02 0.01 4 8 0.07 0.06 -0.04 -0.01 -0.00 0.00 -0.03 -0.00 0.00 5 1 0.11 -0.12 -0.22 -0.01 0.02 -0.02 -0.04 0.08 -0.02 6 7 -0.02 -0.01 -0.02 0.00 -0.00 -0.00 0.01 0.00 0.00 7 7 0.05 -0.00 -0.01 -0.00 -0.00 -0.00 -0.02 -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 0.02 0.04 0.01 0.02 -0.04 0.00 0.11 0.02 0.01 10 7 0.02 0.01 0.02 -0.01 -0.14 0.06 -0.09 -0.00 -0.03 11 6 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 0.01 0.00 0.00 12 6 0.05 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 13 6 -0.13 -0.03 -0.00 0.02 0.01 0.01 0.07 0.01 0.02 14 6 -0.11 0.06 0.01 0.01 -0.00 0.02 0.06 -0.02 0.03 15 6 -0.09 -0.06 0.04 -0.00 0.01 0.02 -0.01 0.01 0.04 16 6 -0.08 -0.01 -0.00 -0.01 0.01 0.01 -0.03 0.03 0.03 17 6 0.22 0.02 -0.14 0.03 -0.00 -0.02 0.10 -0.00 -0.08 18 6 -0.01 0.04 0.06 -0.02 -0.00 -0.01 -0.04 0.01 -0.01 19 6 -0.02 -0.07 0.09 -0.01 -0.01 -0.01 0.01 -0.01 -0.03 20 6 0.18 -0.09 -0.08 0.01 0.00 -0.01 -0.01 0.01 -0.00 21 6 0.04 0.09 0.06 -0.01 -0.03 0.01 -0.02 -0.04 -0.00 22 6 -0.10 0.04 -0.01 -0.01 -0.04 0.00 -0.16 -0.03 -0.03 23 6 -0.02 0.03 -0.01 0.00 -0.03 0.02 0.00 0.02 -0.00 24 6 0.02 0.03 -0.01 -0.00 -0.02 0.00 0.02 0.01 0.00 25 6 0.02 -0.01 -0.01 -0.03 0.12 -0.06 -0.16 -0.03 -0.02 26 6 -0.02 -0.01 -0.02 -0.00 0.13 -0.02 0.04 -0.01 0.01 27 6 0.02 0.00 -0.01 -0.00 -0.21 0.12 -0.02 0.02 -0.01 28 6 0.03 0.01 0.01 -0.02 -0.17 0.06 -0.22 -0.01 -0.05 29 6 0.02 -0.01 -0.01 0.02 -0.26 0.03 -0.03 0.02 -0.00 30 6 -0.02 -0.02 -0.01 0.01 0.10 -0.08 0.05 -0.00 0.02 31 6 -0.06 0.01 0.00 0.01 0.52 -0.18 0.25 -0.01 0.06 32 1 -0.04 -0.01 -0.02 0.00 0.00 -0.00 0.01 0.00 0.00 33 1 0.10 0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.00 -0.01 34 1 -0.38 -0.00 0.08 -0.04 0.02 0.03 -0.12 0.03 0.08 35 1 -0.34 0.10 0.33 -0.07 -0.00 0.03 -0.22 0.01 0.12 36 1 0.28 0.09 0.14 -0.02 -0.03 0.03 0.10 -0.04 0.03 37 1 -0.03 0.06 0.03 0.01 -0.07 -0.03 -0.06 0.02 -0.01 38 1 -0.07 -0.02 -0.02 0.08 0.17 -0.21 0.42 0.04 0.11 39 1 -0.01 -0.01 -0.03 0.09 -0.36 0.01 0.35 0.08 0.08 40 1 -0.02 -0.01 -0.03 0.03 -0.29 0.23 0.33 0.07 0.05 41 1 -0.07 -0.02 -0.02 0.01 0.27 0.06 0.42 0.03 0.08 42 1 0.03 -0.10 0.13 0.01 0.01 -0.01 0.03 0.04 -0.04 43 1 -0.28 -0.18 -0.03 0.04 0.02 0.01 0.14 0.07 0.02 40 41 42 A A A Frequencies -- 586.7773 599.0532 632.6755 Red. masses -- 3.7276 7.7907 8.8501 Frc consts -- 0.7562 1.6472 2.0872 IR Inten -- 52.6336 53.1427 574.8267 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.06 -0.01 -0.01 0.11 0.09 0.01 -0.20 -0.02 2 9 -0.05 0.00 -0.01 0.00 -0.10 0.02 -0.07 -0.13 -0.09 3 9 -0.00 -0.02 0.02 -0.03 0.09 -0.07 -0.02 0.02 -0.04 4 8 -0.06 -0.03 0.03 0.01 0.06 0.06 -0.04 -0.10 -0.05 5 1 -0.09 0.17 -0.18 0.01 0.05 0.14 -0.07 0.03 0.01 6 7 0.02 0.01 0.02 0.01 0.01 0.05 0.05 -0.00 -0.00 7 7 -0.05 0.00 0.01 -0.05 0.01 0.04 -0.08 0.00 -0.03 8 7 0.01 -0.00 -0.00 0.04 -0.00 -0.00 0.07 0.00 0.02 9 7 -0.06 -0.04 -0.05 0.06 -0.19 -0.06 -0.07 0.16 0.20 10 7 0.03 0.00 -0.02 0.01 -0.02 -0.07 -0.01 0.01 0.07 11 6 0.01 0.01 0.02 0.00 0.01 0.05 0.02 -0.00 -0.01 12 6 -0.04 -0.00 0.01 -0.05 -0.01 0.03 -0.08 0.01 -0.02 13 6 0.12 0.02 -0.00 0.00 -0.02 -0.10 0.14 0.01 0.06 14 6 0.10 -0.03 -0.00 0.01 0.05 -0.21 0.07 -0.08 0.04 15 6 -0.04 0.03 0.08 -0.06 -0.08 -0.16 0.03 -0.04 -0.07 16 6 -0.08 0.05 0.07 -0.11 -0.15 -0.10 -0.08 -0.09 -0.03 17 6 0.23 -0.03 -0.17 0.02 -0.01 -0.03 0.02 -0.05 -0.07 18 6 -0.08 -0.01 0.02 0.12 0.05 0.21 0.08 0.04 0.19 19 6 0.02 0.01 -0.06 0.17 0.16 0.11 0.12 0.34 0.03 20 6 -0.02 0.04 -0.01 -0.08 -0.04 0.09 -0.11 0.05 0.02 21 6 -0.03 -0.07 -0.05 0.08 0.08 -0.19 -0.04 0.11 0.04 22 6 0.19 -0.05 0.02 -0.05 -0.01 -0.19 -0.02 0.28 0.16 23 6 0.02 -0.00 0.02 -0.02 -0.14 0.07 0.02 -0.00 -0.07 24 6 -0.03 -0.01 -0.00 0.01 -0.11 0.03 0.00 0.01 0.05 25 6 0.05 0.00 0.03 -0.02 0.03 0.03 0.01 0.01 -0.03 26 6 -0.00 -0.01 0.02 -0.02 0.04 0.07 0.01 0.01 -0.08 27 6 -0.01 0.01 0.01 -0.01 -0.01 0.09 0.02 -0.01 -0.07 28 6 0.07 0.02 0.01 -0.01 -0.02 -0.01 0.00 -0.01 0.01 29 6 -0.01 0.02 0.01 -0.01 0.03 0.03 0.01 -0.04 -0.04 30 6 -0.01 -0.00 0.01 -0.01 0.05 0.02 0.01 0.01 -0.06 31 6 -0.06 -0.04 -0.02 0.03 -0.06 -0.04 -0.02 0.06 0.04 32 1 0.03 0.01 0.02 0.03 0.01 0.05 0.03 -0.00 -0.01 33 1 -0.10 0.00 0.00 -0.12 0.01 0.04 -0.22 0.01 -0.05 34 1 -0.27 0.05 0.18 -0.16 -0.15 -0.10 -0.15 -0.09 0.03 35 1 -0.46 -0.02 0.28 0.07 0.13 0.29 0.02 0.03 0.22 36 1 -0.35 -0.08 -0.11 0.28 0.08 -0.11 -0.03 0.14 -0.22 37 1 0.01 -0.02 -0.01 0.04 -0.23 -0.04 -0.04 0.06 0.01 38 1 -0.13 -0.02 0.01 0.01 0.05 0.05 0.02 0.02 -0.11 39 1 -0.14 0.01 0.01 0.01 0.03 0.11 0.03 -0.07 -0.12 40 1 -0.12 0.01 -0.01 0.01 0.02 0.10 0.01 -0.04 -0.05 41 1 -0.12 -0.03 -0.02 0.01 0.06 0.03 0.00 0.03 -0.04 42 1 0.04 0.06 -0.09 0.09 -0.06 -0.02 -0.03 0.08 -0.06 43 1 0.22 0.11 0.01 -0.15 -0.12 -0.08 0.31 0.17 0.09 43 44 45 A A A Frequencies -- 649.0903 660.3617 663.0723 Red. masses -- 6.6088 4.2912 6.2618 Frc consts -- 1.6405 1.1025 1.6221 IR Inten -- 554.3084 62.1427 39.5622 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.09 0.05 0.00 0.01 0.00 -0.00 -0.02 0.03 2 9 0.05 0.11 0.07 0.02 0.03 0.03 0.01 0.02 0.02 3 9 0.06 -0.03 0.08 0.01 0.00 0.01 0.02 -0.01 0.02 4 8 0.01 -0.08 0.01 0.01 0.01 0.01 -0.00 -0.03 -0.00 5 1 0.01 -0.09 -0.29 0.03 -0.08 0.03 -0.01 0.02 -0.12 6 7 0.02 0.01 0.03 0.12 -0.01 -0.01 -0.08 0.01 0.02 7 7 -0.05 0.01 0.01 -0.15 -0.01 -0.06 0.08 0.01 0.05 8 7 0.07 -0.00 0.00 0.26 0.00 0.07 -0.15 -0.00 -0.05 9 7 -0.02 -0.01 0.04 0.10 -0.01 0.02 -0.05 -0.05 0.03 10 7 0.00 0.01 -0.02 0.00 -0.02 0.01 0.00 -0.05 0.01 11 6 0.00 0.01 0.02 0.02 -0.01 -0.03 -0.01 0.01 0.03 12 6 -0.05 0.00 0.01 -0.17 0.01 -0.06 0.10 -0.00 0.05 13 6 -0.05 -0.03 -0.07 -0.02 0.01 0.06 -0.01 -0.02 -0.07 14 6 0.00 -0.04 -0.10 -0.06 0.02 -0.02 0.04 -0.02 -0.04 15 6 0.08 0.04 -0.03 -0.01 0.01 -0.01 0.07 0.00 -0.05 16 6 -0.01 0.07 0.07 0.01 0.01 -0.00 -0.03 0.01 0.03 17 6 0.07 0.00 0.01 0.00 0.01 0.01 0.04 -0.00 -0.01 18 6 -0.12 -0.06 -0.13 -0.02 -0.01 -0.03 -0.04 -0.01 -0.02 19 6 -0.04 -0.20 -0.12 -0.01 -0.06 -0.01 0.01 -0.04 -0.04 20 6 -0.09 0.05 0.07 0.01 -0.00 0.01 -0.07 0.02 0.05 21 6 0.04 0.24 -0.16 -0.01 0.00 -0.00 0.02 0.10 -0.07 22 6 -0.02 0.27 -0.08 -0.04 -0.01 -0.01 0.01 0.10 -0.03 23 6 -0.01 -0.09 0.03 0.02 -0.02 0.01 -0.00 -0.09 0.01 24 6 0.03 -0.08 0.02 -0.16 -0.02 -0.03 0.08 -0.05 0.03 25 6 -0.01 0.04 -0.01 0.01 -0.02 0.01 0.00 -0.05 0.01 26 6 -0.04 0.12 0.07 0.07 -0.09 -0.06 0.03 -0.19 -0.16 27 6 -0.02 -0.01 0.11 -0.01 0.01 -0.11 0.06 0.02 -0.23 28 6 -0.00 -0.03 0.01 0.04 0.03 0.00 -0.02 0.04 -0.02 29 6 0.02 -0.07 -0.06 -0.05 0.07 0.07 -0.05 0.17 0.18 30 6 0.01 0.05 -0.11 0.02 -0.02 0.12 -0.06 -0.05 0.26 31 6 0.01 -0.10 0.02 -0.01 0.10 -0.04 -0.01 0.22 -0.09 32 1 0.01 -0.00 0.02 -0.02 -0.00 -0.03 0.02 -0.00 0.03 33 1 -0.17 0.02 0.02 -0.61 0.00 -0.16 0.36 0.01 0.12 34 1 -0.03 0.07 0.09 0.00 0.01 0.01 -0.07 0.02 0.05 35 1 -0.19 -0.13 -0.11 -0.01 -0.02 -0.04 -0.07 -0.03 -0.01 36 1 0.19 0.27 -0.37 0.17 0.01 0.06 0.00 0.11 -0.17 37 1 -0.09 -0.09 0.03 0.37 -0.01 0.06 -0.19 -0.14 -0.08 38 1 -0.01 0.13 0.03 -0.04 -0.10 -0.05 0.08 -0.19 -0.10 39 1 0.01 -0.04 0.10 -0.14 0.01 -0.12 0.10 0.06 -0.20 40 1 0.03 -0.07 -0.00 -0.17 0.06 0.03 0.01 0.18 0.16 41 1 0.02 0.09 -0.08 -0.07 -0.05 0.10 -0.02 -0.06 0.25 42 1 -0.13 -0.01 -0.07 -0.03 0.00 0.12 -0.03 -0.01 -0.11 43 1 -0.05 0.04 -0.01 -0.13 0.00 0.13 0.06 0.01 -0.10 46 47 48 A A A Frequencies -- 664.8948 691.6037 694.5636 Red. masses -- 3.4768 3.7311 5.6416 Frc consts -- 0.9056 1.0515 1.6035 IR Inten -- 1.2872 37.0994 21.0766 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.01 0.02 -0.03 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 0.01 0.00 -0.00 -0.00 0.03 0.01 -0.02 4 8 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.03 0.05 0.01 5 1 0.01 -0.03 -0.03 -0.00 0.00 0.01 0.05 -0.08 -0.03 6 7 0.06 -0.00 0.01 0.26 -0.00 0.05 -0.01 -0.02 -0.06 7 7 -0.07 0.00 -0.02 0.23 0.00 0.04 -0.02 -0.02 -0.05 8 7 0.13 -0.00 0.03 -0.08 -0.00 -0.02 0.02 0.01 0.04 9 7 -0.17 -0.03 -0.04 -0.00 0.00 -0.00 -0.07 0.01 -0.02 10 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 11 6 0.00 -0.00 -0.01 -0.27 0.00 -0.05 0.03 -0.02 -0.04 12 6 -0.09 0.00 -0.02 -0.11 0.00 -0.01 0.02 0.01 -0.04 13 6 -0.03 -0.00 -0.00 -0.01 -0.01 -0.01 -0.13 0.01 0.12 14 6 -0.02 0.01 -0.02 0.00 0.00 0.01 -0.09 0.04 0.02 15 6 -0.07 0.01 0.04 0.03 -0.00 -0.02 0.29 -0.02 -0.26 16 6 0.03 -0.01 -0.02 -0.01 -0.00 0.00 -0.10 -0.02 0.03 17 6 -0.03 -0.00 0.02 0.01 -0.00 -0.01 0.09 0.00 -0.05 18 6 0.02 -0.00 -0.01 -0.01 0.00 0.01 -0.08 -0.01 0.05 19 6 -0.03 0.01 0.02 0.01 -0.00 -0.01 0.10 -0.06 -0.06 20 6 0.07 -0.01 -0.05 -0.03 0.00 0.02 -0.24 0.03 0.18 21 6 0.05 0.00 0.02 -0.00 -0.00 0.00 0.01 -0.08 0.10 22 6 0.07 -0.01 0.01 0.00 -0.01 0.00 0.04 -0.11 0.06 23 6 -0.03 -0.01 -0.01 -0.00 0.00 -0.00 -0.02 0.06 -0.01 24 6 0.29 0.02 0.06 0.00 0.00 0.00 0.07 0.05 0.02 25 6 -0.01 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 26 6 -0.08 -0.03 -0.03 -0.00 -0.00 0.00 -0.03 -0.01 -0.00 27 6 0.06 0.01 -0.01 0.00 -0.00 0.00 0.02 -0.00 0.01 28 6 -0.07 -0.01 -0.02 -0.00 -0.00 -0.00 -0.02 -0.00 -0.01 29 6 0.04 0.02 0.02 0.00 -0.00 -0.00 0.02 -0.01 -0.02 30 6 -0.07 -0.01 0.01 -0.00 -0.00 -0.00 -0.02 -0.01 -0.03 31 6 0.00 0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.01 0.02 32 1 -0.02 -0.00 -0.01 -0.79 0.00 -0.14 0.07 -0.00 -0.03 33 1 -0.32 0.01 -0.06 -0.35 0.02 -0.03 0.04 -0.01 -0.08 34 1 0.09 -0.01 -0.05 -0.05 0.00 0.02 -0.51 -0.01 0.22 35 1 0.03 -0.01 -0.02 0.00 0.00 0.00 0.03 -0.01 -0.03 36 1 -0.15 -0.01 -0.01 0.00 -0.00 0.01 0.18 -0.09 0.29 37 1 -0.65 -0.05 -0.15 -0.00 0.00 -0.00 -0.13 0.06 -0.02 38 1 0.11 -0.00 0.01 0.00 0.00 -0.00 0.02 0.00 -0.00 39 1 0.28 0.04 0.04 0.00 -0.00 0.00 0.08 0.00 0.02 40 1 0.27 0.05 0.07 0.00 -0.00 -0.00 0.09 -0.00 -0.02 41 1 0.09 0.01 0.04 0.00 -0.00 -0.00 0.02 -0.01 -0.03 42 1 -0.02 -0.02 0.04 0.00 -0.01 -0.03 -0.12 0.00 0.17 43 1 -0.09 -0.02 0.04 0.01 -0.01 -0.01 -0.19 -0.02 0.13 49 50 51 A A A Frequencies -- 739.9146 741.2142 770.7013 Red. masses -- 4.9120 3.0282 6.3238 Frc consts -- 1.5844 0.9802 2.2131 IR Inten -- 134.5554 32.4058 28.0058 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.02 0.05 0.01 -0.01 -0.02 0.00 -0.00 -0.01 2 9 -0.04 -0.04 -0.07 0.02 0.02 0.03 -0.07 -0.05 -0.12 3 9 -0.04 -0.04 -0.04 0.02 0.02 0.02 -0.15 -0.15 -0.18 4 8 -0.01 -0.06 -0.06 -0.00 0.03 0.02 0.03 0.02 0.01 5 1 -0.00 -0.10 -0.06 -0.00 0.05 0.01 0.04 -0.07 -0.05 6 7 0.01 -0.03 -0.09 -0.01 0.01 0.04 -0.01 0.02 0.06 7 7 0.03 -0.03 -0.06 -0.01 0.01 0.03 -0.03 0.03 0.03 8 7 -0.06 0.02 0.07 0.02 -0.01 -0.03 0.09 -0.01 -0.04 9 7 0.02 -0.09 -0.11 -0.00 0.04 0.05 0.02 0.00 0.01 10 7 0.00 -0.02 -0.05 -0.02 0.00 0.01 -0.00 0.00 0.01 11 6 0.01 -0.03 -0.08 -0.00 0.01 0.03 -0.01 0.02 0.05 12 6 0.02 0.04 -0.06 -0.01 -0.02 0.03 -0.00 -0.02 0.04 13 6 -0.03 0.03 0.28 0.03 -0.01 -0.11 -0.14 -0.07 -0.22 14 6 -0.01 -0.05 0.12 0.01 0.02 -0.05 -0.01 0.01 -0.03 15 6 0.05 0.01 0.09 -0.03 -0.01 -0.03 0.20 0.12 0.08 16 6 0.04 0.07 0.06 -0.01 -0.03 -0.02 0.11 0.28 0.15 17 6 -0.01 -0.01 -0.00 0.01 0.00 0.00 -0.01 -0.03 -0.01 18 6 0.03 0.01 0.02 -0.01 -0.01 -0.01 0.07 -0.02 0.13 19 6 0.01 0.05 0.02 -0.01 -0.02 -0.01 0.07 -0.05 0.09 20 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.06 21 6 -0.02 0.18 -0.02 -0.01 -0.07 -0.01 0.01 0.00 0.02 22 6 0.07 0.03 -0.10 0.01 -0.00 0.05 -0.03 -0.01 -0.00 23 6 -0.06 -0.04 -0.01 -0.10 0.00 -0.02 0.01 0.01 0.01 24 6 0.00 -0.02 -0.07 -0.04 0.00 0.02 -0.03 0.00 0.00 25 6 0.13 0.00 -0.01 0.18 0.03 0.05 0.01 0.01 0.01 26 6 -0.07 0.03 0.02 -0.09 -0.02 -0.03 -0.00 -0.01 -0.00 27 6 0.06 0.04 0.05 0.11 0.00 0.00 0.01 -0.01 -0.00 28 6 -0.13 -0.01 -0.01 -0.19 -0.03 -0.04 -0.01 -0.00 -0.01 29 6 0.06 0.00 0.06 0.11 0.01 0.01 0.01 0.01 -0.01 30 6 -0.08 -0.04 0.04 -0.10 -0.00 -0.04 -0.00 0.01 -0.01 31 6 0.04 -0.01 -0.03 0.05 0.01 0.02 0.00 0.00 0.01 32 1 -0.02 -0.00 -0.08 0.01 0.00 0.03 0.02 -0.02 0.04 33 1 0.11 -0.02 -0.13 -0.04 0.01 0.06 -0.19 0.03 0.08 34 1 0.12 0.07 0.06 -0.03 -0.03 -0.04 0.14 0.28 0.42 35 1 -0.00 0.04 0.06 -0.01 -0.02 -0.02 0.17 0.14 0.16 36 1 0.22 0.19 -0.02 -0.03 -0.07 0.01 -0.23 -0.01 0.02 37 1 0.42 -0.03 0.08 0.69 0.06 0.15 -0.04 0.00 -0.01 38 1 -0.22 -0.00 0.05 -0.30 -0.05 -0.09 -0.04 -0.02 -0.02 39 1 0.13 0.06 0.06 0.20 0.01 0.02 -0.00 -0.01 0.00 40 1 0.15 0.02 0.07 0.22 0.03 0.03 -0.01 0.00 -0.00 41 1 -0.20 -0.01 0.05 -0.27 -0.04 -0.08 -0.04 -0.01 -0.03 42 1 -0.16 0.08 0.22 0.08 -0.03 -0.10 -0.15 -0.08 -0.20 43 1 0.08 0.12 0.28 -0.01 -0.05 -0.12 -0.14 -0.03 -0.18 52 53 54 A A A Frequencies -- 781.0111 789.4194 810.6737 Red. masses -- 1.8795 6.7371 3.2353 Frc consts -- 0.6755 2.4737 1.2527 IR Inten -- 66.1042 20.7769 165.4155 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.00 0.00 -0.01 -0.00 0.03 -0.00 0.02 0.01 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 3 9 -0.01 -0.01 -0.01 0.00 0.00 -0.00 0.04 0.04 0.04 4 8 -0.00 0.00 0.00 0.00 0.04 0.01 -0.00 -0.07 -0.07 5 1 0.00 0.00 -0.01 0.01 0.03 -0.01 0.01 -0.12 -0.06 6 7 -0.00 0.00 0.00 -0.00 0.01 0.02 -0.02 0.01 0.04 7 7 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 0.03 0.01 8 7 0.00 -0.00 -0.00 0.02 -0.00 -0.02 0.05 -0.01 -0.04 9 7 -0.04 0.00 -0.00 -0.02 0.14 0.03 0.04 -0.08 -0.06 10 7 0.01 0.00 0.00 0.04 -0.07 -0.19 0.00 -0.00 -0.01 11 6 -0.00 0.00 0.00 -0.00 0.01 0.02 -0.00 0.02 0.03 12 6 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.03 -0.01 0.04 13 6 0.00 0.00 -0.01 -0.00 -0.00 -0.06 -0.01 -0.08 -0.13 14 6 -0.00 0.00 -0.01 -0.01 0.01 0.00 -0.00 -0.01 0.13 15 6 0.00 0.01 0.01 0.01 0.00 -0.03 0.04 -0.07 0.02 16 6 0.00 0.02 0.01 0.00 -0.01 -0.01 0.03 -0.08 -0.03 17 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.01 0.01 0.00 18 6 0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.07 0.03 -0.02 19 6 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.01 0.08 -0.04 20 6 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.04 -0.01 -0.02 21 6 -0.02 -0.01 -0.01 -0.00 -0.10 0.04 0.02 0.20 0.16 22 6 0.04 0.01 0.01 -0.02 0.03 0.08 -0.02 -0.08 -0.04 23 6 -0.17 -0.01 -0.03 0.02 -0.10 -0.04 -0.03 0.05 0.00 24 6 0.14 0.01 0.03 0.04 -0.05 -0.14 0.00 0.03 -0.02 25 6 -0.09 -0.01 -0.02 0.04 -0.07 -0.19 -0.01 -0.00 -0.01 26 6 0.02 0.00 0.00 -0.04 0.31 0.01 0.00 0.01 0.01 27 6 -0.05 -0.01 -0.01 -0.03 0.24 -0.01 -0.01 0.01 0.00 28 6 0.09 0.01 0.02 -0.03 0.04 0.11 0.00 0.00 0.01 29 6 -0.05 -0.01 -0.01 -0.00 -0.19 0.15 -0.00 -0.01 0.00 30 6 0.01 0.00 0.00 -0.01 -0.21 0.20 0.00 -0.02 0.01 31 6 -0.03 -0.00 -0.01 0.04 -0.05 -0.13 -0.00 -0.01 -0.00 32 1 0.00 0.00 0.00 0.01 -0.00 0.01 0.01 -0.02 0.02 33 1 -0.00 -0.00 0.00 -0.05 0.00 0.02 -0.29 0.04 0.05 34 1 0.03 0.01 0.01 -0.10 -0.01 0.03 -0.38 -0.06 0.07 35 1 -0.00 0.01 0.02 0.07 -0.00 -0.05 0.15 -0.05 -0.22 36 1 0.10 -0.01 0.01 -0.09 -0.11 0.04 -0.53 0.17 0.17 37 1 0.85 0.05 0.19 -0.06 -0.01 0.07 0.17 0.07 0.05 38 1 0.25 0.04 0.05 -0.12 0.26 0.29 0.00 0.00 0.03 39 1 0.04 0.00 0.00 -0.00 0.11 -0.13 -0.00 0.01 0.01 40 1 0.06 0.01 0.01 0.02 -0.17 -0.03 0.02 -0.01 -0.01 41 1 0.27 0.04 0.06 -0.11 0.07 0.43 0.03 -0.01 0.02 42 1 0.01 -0.00 -0.01 0.04 -0.02 -0.05 -0.10 -0.03 -0.22 43 1 0.00 -0.00 -0.01 -0.03 -0.04 -0.08 0.14 0.05 -0.13 55 56 57 A A A Frequencies -- 834.4887 841.4547 842.2897 Red. masses -- 1.4366 1.5204 1.3492 Frc consts -- 0.5894 0.6343 0.5640 IR Inten -- 28.8778 53.9158 11.4088 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 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 -0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.00 -0.00 -0.00 5 1 0.00 -0.01 -0.01 -0.00 0.01 -0.01 0.00 -0.01 -0.00 6 7 0.04 0.00 0.02 -0.01 -0.00 -0.01 -0.00 0.00 0.00 7 7 0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 8 7 0.04 0.00 0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 9 7 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 10 7 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 11 6 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 -0.17 -0.00 -0.03 0.05 -0.00 0.00 -0.00 -0.00 0.00 13 6 0.00 0.00 -0.01 0.03 0.03 0.03 0.01 0.00 -0.00 14 6 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 0.00 0.00 15 6 -0.00 -0.00 0.01 -0.03 0.01 0.03 -0.00 0.00 0.00 16 6 0.03 0.00 -0.01 0.06 0.02 -0.02 0.01 0.00 -0.00 17 6 0.01 0.00 -0.00 0.05 -0.00 -0.03 -0.00 -0.00 0.00 18 6 -0.03 -0.00 0.02 -0.12 -0.01 0.09 -0.00 -0.00 0.00 19 6 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 20 6 0.00 -0.00 -0.00 0.03 -0.01 -0.01 0.00 0.00 0.00 21 6 0.02 0.01 0.01 -0.00 -0.04 -0.04 -0.01 0.00 -0.00 22 6 -0.01 0.00 -0.01 0.00 0.03 -0.01 0.01 -0.00 0.00 23 6 -0.00 -0.00 -0.00 0.01 -0.02 -0.02 0.01 0.00 0.01 24 6 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.04 -0.00 -0.01 25 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.06 0.01 0.01 26 6 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.11 -0.01 -0.02 27 6 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.09 -0.01 -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 0.00 -0.00 -0.00 0.02 -0.00 0.04 0.00 0.01 30 6 -0.00 0.00 -0.00 -0.00 0.02 -0.01 0.03 0.00 0.01 31 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.00 -0.00 32 1 0.07 -0.01 0.01 -0.03 0.01 -0.00 0.00 -0.00 0.00 33 1 0.91 -0.04 0.11 -0.24 0.00 -0.05 0.00 -0.00 0.00 34 1 -0.17 0.01 0.10 -0.32 0.03 0.19 -0.04 0.00 0.02 35 1 0.18 -0.02 -0.14 0.68 -0.04 -0.50 0.02 -0.00 -0.01 36 1 -0.12 0.00 -0.02 0.09 -0.03 -0.08 0.06 0.00 0.01 37 1 0.03 -0.00 -0.00 -0.01 -0.04 -0.04 -0.02 0.01 0.01 38 1 -0.01 -0.00 -0.00 -0.02 -0.01 -0.02 0.64 0.09 0.13 39 1 -0.01 -0.00 0.00 -0.03 -0.01 0.01 0.61 0.08 0.12 40 1 0.00 0.00 0.00 0.00 0.02 0.02 -0.26 -0.04 -0.05 41 1 0.01 0.00 -0.00 0.01 0.01 -0.01 -0.26 -0.03 -0.05 42 1 0.01 -0.00 -0.00 0.08 0.01 0.05 0.02 0.00 -0.01 43 1 -0.02 -0.01 -0.00 -0.02 -0.03 0.01 0.01 -0.00 -0.01 58 59 60 A A A Frequencies -- 847.4653 854.0381 860.5022 Red. masses -- 1.4930 1.8250 1.6270 Frc consts -- 0.6317 0.7843 0.7098 IR Inten -- 21.8736 97.3851 27.1653 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 -0.02 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 3 9 0.00 0.01 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 4 8 0.01 0.01 0.00 -0.01 -0.05 -0.01 0.00 0.00 0.00 5 1 -0.00 0.05 0.04 0.01 -0.16 0.03 -0.00 0.01 0.00 6 7 0.00 -0.00 -0.01 0.00 0.01 0.03 -0.00 -0.00 -0.00 7 7 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 8 7 0.00 0.00 0.01 0.02 -0.01 -0.03 -0.00 0.00 0.00 9 7 0.01 0.01 0.01 -0.02 -0.04 -0.02 0.02 0.00 0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 11 6 -0.00 -0.00 -0.01 -0.00 0.01 0.02 0.00 -0.00 -0.00 12 6 -0.00 0.01 -0.00 -0.03 -0.02 0.01 0.00 0.00 -0.00 13 6 -0.05 -0.01 0.02 0.10 0.01 -0.07 -0.00 0.00 0.00 14 6 0.03 -0.01 -0.01 -0.07 0.02 0.05 0.00 -0.00 -0.00 15 6 0.02 -0.01 -0.01 0.00 0.02 -0.03 -0.00 0.00 0.00 16 6 -0.11 -0.01 0.07 -0.06 0.01 0.03 0.00 -0.00 -0.00 17 6 0.08 0.00 -0.05 0.03 -0.00 -0.02 -0.00 -0.00 0.00 18 6 -0.07 0.02 0.03 -0.03 -0.00 0.03 0.00 -0.00 -0.00 19 6 0.01 0.01 -0.01 0.01 -0.02 0.01 -0.00 -0.00 0.00 20 6 0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 21 6 0.06 -0.00 0.02 -0.15 0.05 0.01 0.01 -0.00 -0.00 22 6 -0.03 -0.00 -0.01 0.06 -0.03 0.02 -0.01 0.00 -0.00 23 6 -0.00 -0.00 -0.01 0.01 0.04 0.03 0.03 -0.00 0.01 24 6 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.08 -0.01 -0.02 25 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.12 0.02 0.02 26 6 -0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.04 -0.00 -0.01 27 6 -0.01 -0.00 -0.00 0.01 0.01 -0.01 -0.02 -0.00 -0.00 28 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.08 0.01 0.02 29 6 0.00 0.00 0.00 -0.00 -0.02 -0.00 -0.11 -0.02 -0.02 30 6 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.10 -0.01 -0.02 31 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 -0.01 -0.01 32 1 0.00 -0.00 -0.00 0.02 -0.01 0.01 -0.00 0.00 -0.00 33 1 0.02 0.00 -0.01 0.08 -0.01 0.05 -0.00 0.00 -0.00 34 1 0.72 -0.04 -0.39 0.37 -0.00 -0.16 -0.01 0.00 0.00 35 1 0.28 0.00 -0.23 0.18 0.00 -0.11 -0.00 0.00 0.00 36 1 -0.35 -0.01 -0.07 0.72 0.07 0.26 -0.04 -0.00 -0.01 37 1 0.07 -0.00 0.00 -0.15 0.04 0.01 -0.08 -0.01 -0.01 38 1 0.04 0.01 0.01 -0.05 0.00 0.00 0.14 0.02 0.03 39 1 0.04 0.01 0.01 -0.04 -0.00 -0.03 0.16 0.02 0.03 40 1 -0.02 -0.00 -0.00 0.05 -0.01 -0.01 0.72 0.09 0.14 41 1 -0.02 -0.00 -0.00 0.04 -0.01 0.02 0.57 0.07 0.11 42 1 -0.09 -0.01 0.03 0.16 0.00 -0.13 -0.00 0.00 0.01 43 1 -0.05 0.01 0.03 0.12 -0.00 -0.09 -0.01 -0.00 0.00 61 62 63 A A A Frequencies -- 881.4908 883.3139 907.9187 Red. masses -- 1.6505 2.9307 4.7161 Frc consts -- 0.7556 1.3473 2.2905 IR Inten -- 140.0240 361.3469 68.2291 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 -0.01 -0.11 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 -0.03 -0.03 -0.04 0.01 0.00 0.01 4 8 0.01 0.06 0.00 -0.03 -0.14 -0.00 0.03 0.11 0.02 5 1 0.01 0.05 0.00 -0.04 -0.10 -0.01 0.02 0.17 -0.01 6 7 0.03 -0.01 0.01 0.02 -0.00 -0.02 0.00 -0.01 -0.01 7 7 0.03 0.01 0.00 0.02 -0.03 0.01 0.00 0.02 -0.01 8 7 0.02 -0.00 -0.00 -0.03 0.01 0.01 -0.01 -0.00 0.01 9 7 -0.00 0.01 -0.01 0.01 -0.03 0.01 0.00 -0.14 0.05 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 11 6 -0.17 0.00 -0.02 -0.12 -0.00 -0.03 -0.00 -0.01 -0.01 12 6 0.01 -0.00 0.00 0.02 -0.00 -0.01 0.00 0.03 -0.00 13 6 -0.04 -0.03 -0.01 0.09 0.09 0.05 -0.09 -0.10 0.04 14 6 0.02 -0.02 0.03 -0.03 0.06 -0.06 0.10 -0.07 -0.03 15 6 0.03 -0.04 0.04 -0.07 0.09 -0.09 -0.01 -0.02 0.06 16 6 0.01 -0.02 0.02 -0.02 0.05 -0.06 0.04 -0.02 0.01 17 6 0.01 0.01 0.01 -0.02 -0.02 -0.02 0.01 0.00 0.01 18 6 -0.02 0.03 -0.03 0.04 -0.07 0.07 -0.03 0.03 -0.01 19 6 -0.00 0.03 -0.01 0.01 -0.07 0.03 -0.00 0.04 -0.01 20 6 -0.01 -0.02 -0.01 0.03 0.06 0.02 0.01 -0.01 -0.01 21 6 -0.04 -0.03 -0.02 0.09 0.06 0.04 -0.02 0.00 -0.11 22 6 0.01 0.01 0.00 -0.03 -0.02 -0.01 0.01 0.01 -0.02 23 6 0.01 -0.02 -0.04 -0.03 0.04 0.09 -0.06 0.13 0.25 24 6 0.00 -0.01 -0.02 -0.01 0.01 0.05 -0.05 0.05 0.19 25 6 0.00 -0.00 -0.01 -0.01 0.01 0.01 -0.02 0.03 0.07 26 6 -0.00 -0.01 0.01 0.00 0.02 -0.01 -0.00 0.07 -0.04 27 6 -0.00 -0.01 0.01 0.00 0.03 -0.03 0.02 0.09 -0.12 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 -0.04 -0.00 0.02 -0.15 -0.02 30 6 -0.00 0.01 -0.00 0.00 -0.03 0.01 0.01 -0.10 0.02 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 32 1 0.92 -0.02 0.16 0.68 0.02 0.13 0.01 -0.03 -0.01 33 1 -0.07 0.01 0.00 -0.09 -0.01 -0.04 -0.01 0.03 0.00 34 1 -0.00 -0.02 -0.01 -0.01 0.06 0.03 -0.12 -0.02 0.06 35 1 -0.04 0.01 -0.03 0.09 -0.02 0.07 0.13 0.01 -0.14 36 1 0.18 -0.02 -0.01 -0.43 0.04 0.02 0.21 0.03 -0.25 37 1 -0.01 -0.04 -0.07 0.02 0.09 0.16 -0.12 0.24 0.41 38 1 0.01 -0.01 -0.00 -0.01 0.02 0.01 -0.02 0.07 0.02 39 1 -0.00 -0.00 0.03 0.00 0.00 -0.06 0.00 0.00 -0.21 40 1 -0.00 0.02 0.02 0.00 -0.04 -0.04 0.04 -0.13 -0.14 41 1 0.00 0.02 -0.00 -0.00 -0.04 0.01 0.01 -0.11 0.02 42 1 -0.10 -0.01 -0.03 0.26 0.03 0.12 -0.36 -0.01 -0.05 43 1 0.01 0.02 -0.01 -0.03 -0.06 -0.00 0.06 0.12 0.13 64 65 66 A A A Frequencies -- 930.8897 940.5554 963.7317 Red. masses -- 3.3566 4.4411 6.4371 Frc consts -- 1.7137 2.3148 3.5225 IR Inten -- 444.6205 98.6304 17.7645 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.01 0.02 0.02 0.01 -0.09 -0.00 -0.00 0.00 2 9 -0.04 -0.03 -0.06 -0.03 -0.03 -0.04 0.00 0.00 0.00 3 9 0.02 0.03 0.03 0.01 0.01 0.01 0.00 0.00 0.00 4 8 -0.03 -0.09 0.00 -0.02 -0.06 -0.01 0.00 0.01 0.00 5 1 -0.06 0.05 0.07 -0.03 -0.00 -0.01 0.01 -0.02 -0.00 6 7 0.00 0.01 -0.01 -0.00 0.01 0.00 -0.05 0.36 0.29 7 7 -0.00 -0.08 0.03 -0.00 -0.04 0.01 0.03 -0.13 -0.19 8 7 -0.00 0.02 0.00 0.01 0.01 -0.00 -0.01 -0.14 0.02 9 7 -0.01 -0.09 0.05 -0.00 0.17 -0.06 0.00 -0.01 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 0.05 0.13 -0.29 12 6 0.01 -0.03 -0.01 0.00 -0.03 -0.00 -0.02 -0.15 0.16 13 6 -0.02 0.20 -0.04 -0.02 0.11 -0.04 0.00 -0.03 0.05 14 6 -0.01 0.07 -0.09 -0.01 0.04 0.01 -0.01 -0.00 -0.01 15 6 0.09 -0.09 0.10 0.06 -0.05 0.05 -0.00 -0.00 0.00 16 6 0.05 -0.03 0.10 0.03 -0.07 0.07 0.00 0.00 -0.00 17 6 0.03 0.02 0.04 0.02 0.01 0.03 0.00 0.00 0.00 18 6 -0.03 0.08 -0.08 -0.03 0.08 -0.05 -0.00 -0.00 0.00 19 6 0.00 0.05 -0.01 0.00 0.05 -0.01 0.00 0.00 -0.00 20 6 -0.03 -0.07 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 0.00 21 6 0.01 -0.01 -0.02 -0.00 0.01 0.00 0.02 -0.01 -0.01 22 6 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.01 -0.00 23 6 0.02 0.10 -0.10 -0.06 -0.21 0.33 -0.00 0.01 -0.00 24 6 -0.02 0.02 0.09 0.03 -0.02 -0.10 -0.00 0.00 0.01 25 6 -0.01 0.01 0.04 0.01 -0.01 -0.05 -0.00 0.00 0.00 26 6 -0.00 0.03 -0.02 -0.00 -0.05 0.02 0.00 0.00 -0.00 27 6 0.00 0.05 -0.05 0.01 -0.05 0.05 -0.00 0.00 -0.00 28 6 -0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 29 6 0.01 -0.06 -0.01 -0.01 0.07 0.00 0.00 -0.00 -0.00 30 6 0.00 -0.03 0.01 -0.00 0.03 -0.01 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 32 1 -0.04 0.08 0.04 -0.02 0.04 0.01 0.13 -0.14 -0.43 33 1 -0.01 -0.06 -0.07 -0.00 -0.05 -0.04 -0.01 -0.45 -0.34 34 1 0.05 -0.03 0.09 0.03 -0.07 0.06 -0.01 0.00 0.00 35 1 -0.14 0.04 -0.03 -0.05 0.08 -0.04 -0.00 -0.01 -0.00 36 1 0.06 -0.01 -0.03 0.03 0.01 0.04 -0.04 -0.01 -0.05 37 1 0.04 0.02 -0.22 -0.15 0.01 0.65 0.01 0.00 -0.01 38 1 -0.00 0.04 -0.04 0.01 -0.06 0.10 -0.00 0.00 -0.00 39 1 0.03 0.01 -0.07 -0.08 -0.03 0.07 0.01 0.00 -0.01 40 1 0.02 -0.06 -0.05 -0.03 0.06 0.05 0.00 -0.00 -0.00 41 1 0.00 -0.03 0.01 0.00 0.03 -0.02 0.00 -0.00 -0.00 42 1 0.45 -0.00 0.35 0.25 -0.01 0.19 -0.00 -0.01 -0.02 43 1 -0.44 -0.32 -0.21 -0.24 -0.18 -0.15 -0.03 0.01 0.12 67 68 69 A A A Frequencies -- 970.2315 986.4775 995.9878 Red. masses -- 1.3218 1.3185 3.5069 Frc consts -- 0.7331 0.7560 2.0496 IR Inten -- 1.0910 0.1652 207.8356 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 0.01 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 -0.07 -0.02 5 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.12 0.60 0.05 6 7 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.00 7 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.09 0.03 8 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.03 -0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.01 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 -0.01 12 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.21 0.06 -0.06 14 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.30 -0.03 0.13 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.05 0.04 -0.04 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 0.01 -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 -0.06 0.05 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 0.06 0.00 21 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.10 0.03 0.01 22 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.01 0.02 23 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.01 -0.02 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 0.00 0.00 -0.01 -0.02 26 6 0.11 0.01 0.02 0.01 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 0.11 0.02 0.02 -0.00 0.02 0.00 30 6 -0.01 -0.00 -0.00 -0.12 -0.02 -0.02 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 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.09 0.03 33 1 0.00 0.00 0.00 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 -0.11 0.01 -0.15 35 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.12 -0.04 -0.01 36 1 0.01 0.00 0.00 0.00 -0.00 -0.00 0.25 0.04 0.07 37 1 -0.02 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.02 38 1 -0.64 -0.09 -0.12 -0.00 0.00 -0.00 0.00 -0.00 -0.00 39 1 0.71 0.09 0.14 -0.00 -0.00 -0.00 -0.00 -0.01 0.02 40 1 0.02 0.00 0.01 -0.63 -0.08 -0.13 0.01 0.02 0.01 41 1 -0.01 -0.00 -0.01 0.73 0.09 0.14 -0.01 0.00 -0.00 42 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.07 0.31 43 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.26 -0.18 -0.25 70 71 72 A A A Frequencies -- 1022.0085 1032.3468 1035.6385 Red. masses -- 3.5574 3.8742 3.0772 Frc consts -- 2.1892 2.4327 1.9445 IR Inten -- 130.5107 887.6614 57.2110 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 0.02 0.02 0.02 0.02 0.02 0.03 0.00 0.00 0.00 3 9 0.01 0.01 0.01 0.04 0.04 0.04 0.00 0.00 0.00 4 8 -0.00 0.14 0.00 0.00 -0.02 -0.00 -0.00 0.01 -0.00 5 1 0.08 -0.23 -0.01 -0.02 0.08 0.13 -0.00 0.02 -0.00 6 7 0.00 0.02 -0.00 -0.00 -0.03 0.01 -0.00 -0.03 0.01 7 7 -0.01 -0.16 0.05 0.01 0.17 -0.04 0.01 0.16 -0.03 8 7 0.03 0.06 -0.01 -0.01 -0.03 -0.01 0.00 -0.02 -0.01 9 7 0.01 -0.06 -0.04 -0.01 0.04 0.01 0.00 -0.04 0.00 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 0.01 0.04 -0.01 0.01 0.05 12 6 -0.01 0.04 0.00 0.01 -0.11 -0.02 0.01 -0.13 -0.02 13 6 0.05 0.09 -0.07 -0.01 0.02 0.03 -0.01 0.05 0.01 14 6 -0.15 -0.18 0.18 0.03 0.04 -0.10 -0.01 -0.03 0.05 15 6 0.04 -0.05 -0.01 0.05 -0.14 0.09 0.01 -0.01 -0.00 16 6 -0.04 0.11 -0.04 -0.04 0.22 -0.07 -0.01 0.02 -0.01 17 6 -0.02 -0.00 -0.03 -0.03 -0.01 -0.04 -0.00 -0.00 -0.01 18 6 0.04 -0.11 0.04 0.03 -0.18 0.06 0.01 -0.02 0.01 19 6 -0.01 0.05 -0.02 -0.01 0.10 -0.03 -0.00 0.01 -0.00 20 6 -0.03 -0.03 -0.02 -0.05 -0.12 -0.05 -0.00 -0.00 -0.00 21 6 0.05 -0.04 -0.02 -0.02 0.03 0.02 0.02 -0.02 -0.01 22 6 -0.01 0.06 -0.01 0.00 -0.04 -0.01 -0.00 0.02 0.00 23 6 -0.01 0.02 0.03 -0.00 -0.05 0.03 -0.00 0.04 0.01 24 6 0.00 -0.00 -0.00 -0.00 0.02 -0.00 -0.00 -0.01 0.00 25 6 0.00 0.00 -0.01 -0.00 0.01 0.01 0.01 -0.01 -0.02 26 6 0.00 -0.01 0.00 0.01 -0.06 0.01 -0.02 0.17 -0.04 27 6 -0.00 0.00 0.00 -0.00 0.06 -0.03 0.01 -0.16 0.08 28 6 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 -0.01 -0.03 29 6 -0.00 -0.00 0.00 0.01 -0.07 0.01 -0.02 0.17 -0.04 30 6 0.00 0.00 -0.00 -0.00 0.05 -0.03 0.01 -0.15 0.08 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 -0.03 0.20 0.09 0.01 -0.20 -0.06 0.00 -0.18 -0.05 33 1 -0.02 0.06 0.04 0.00 -0.18 -0.12 0.00 -0.20 -0.13 34 1 -0.02 0.11 -0.25 -0.13 0.23 -0.36 -0.01 0.01 -0.05 35 1 -0.09 -0.26 0.04 -0.08 -0.51 -0.06 -0.01 -0.04 0.01 36 1 -0.10 -0.01 -0.50 0.06 0.02 0.19 -0.01 -0.01 -0.17 37 1 -0.02 0.08 0.11 -0.01 -0.06 0.02 -0.01 0.07 0.05 38 1 -0.01 -0.02 0.04 -0.01 -0.08 0.11 0.03 0.22 -0.31 39 1 0.00 0.01 0.01 -0.02 0.14 0.03 0.07 -0.39 -0.10 40 1 -0.00 -0.00 0.01 -0.01 -0.08 0.08 0.04 0.23 -0.30 41 1 -0.00 0.01 0.00 -0.02 0.14 0.05 0.07 -0.41 -0.13 42 1 0.16 0.01 0.18 0.02 0.01 0.05 0.10 0.01 0.11 43 1 0.07 -0.19 -0.36 -0.17 -0.01 0.12 -0.11 -0.05 -0.01 73 74 75 A A A Frequencies -- 1036.7896 1091.6923 1138.8518 Red. masses -- 3.6651 2.0703 1.3361 Frc consts -- 2.3212 1.4538 1.0210 IR Inten -- 280.7032 21.8029 18.0189 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.01 -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 -0.02 -0.02 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.00 0.02 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 5 1 -0.00 0.02 -0.07 -0.01 0.04 0.02 0.00 -0.01 -0.00 6 7 -0.00 -0.04 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 7 7 0.01 0.22 -0.04 0.00 -0.00 -0.00 0.00 -0.00 0.00 8 7 0.02 -0.03 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.00 9 7 0.01 -0.04 -0.03 -0.00 -0.12 0.05 -0.00 0.03 -0.01 10 7 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 11 6 -0.01 0.02 0.07 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 0.01 -0.19 -0.03 0.00 0.02 0.00 -0.00 -0.00 -0.00 13 6 -0.02 0.09 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 14 6 -0.02 -0.06 0.18 0.01 0.02 -0.07 -0.00 -0.00 0.01 15 6 -0.02 0.07 -0.07 0.00 -0.01 0.01 0.00 0.00 0.00 16 6 0.00 -0.10 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 0.06 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 -0.04 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.00 20 6 0.02 0.07 0.02 -0.00 -0.01 -0.00 0.00 0.00 0.00 21 6 0.03 -0.05 -0.03 -0.01 -0.02 0.02 0.00 0.01 -0.01 22 6 -0.00 0.06 -0.00 -0.02 0.05 0.06 0.01 -0.02 -0.02 23 6 -0.00 0.02 -0.01 0.00 0.11 -0.04 0.00 -0.02 -0.01 24 6 0.00 -0.02 -0.00 0.02 -0.07 -0.08 -0.00 -0.01 0.01 25 6 -0.00 0.00 0.00 0.04 -0.06 -0.13 -0.01 -0.03 0.05 26 6 0.01 -0.11 0.03 0.00 -0.02 0.01 -0.02 0.06 0.04 27 6 -0.00 0.09 -0.05 -0.00 -0.03 0.04 0.01 0.03 -0.08 28 6 -0.00 0.01 0.02 -0.00 -0.01 0.01 0.00 -0.04 0.02 29 6 0.01 -0.10 0.03 -0.02 0.07 0.04 -0.01 0.03 0.05 30 6 -0.00 0.10 -0.05 0.00 0.04 -0.04 0.01 0.01 -0.07 31 6 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.01 32 1 -0.00 -0.25 -0.07 0.00 -0.00 -0.00 -0.00 0.00 0.00 33 1 0.00 -0.30 -0.19 -0.00 0.02 0.02 0.00 -0.00 -0.00 34 1 0.05 -0.10 0.10 -0.00 0.01 0.01 -0.01 -0.00 -0.01 35 1 0.03 0.21 0.06 -0.01 -0.03 -0.02 -0.00 -0.00 -0.00 36 1 -0.06 -0.03 -0.37 0.01 -0.02 0.03 -0.01 0.00 0.02 37 1 0.00 0.05 0.02 -0.16 0.59 0.58 0.00 -0.02 -0.02 38 1 -0.02 -0.14 0.21 -0.07 -0.08 0.31 -0.06 0.02 0.32 39 1 -0.04 0.24 0.07 0.01 -0.05 0.02 0.09 -0.24 -0.31 40 1 -0.03 -0.14 0.21 -0.05 0.05 0.22 -0.10 -0.06 0.53 41 1 -0.04 0.26 0.08 -0.02 0.13 0.02 0.14 -0.44 -0.44 42 1 0.18 0.00 0.18 -0.01 0.00 -0.04 -0.00 -0.00 0.01 43 1 -0.12 -0.09 -0.08 -0.03 0.02 0.07 0.01 -0.00 -0.01 76 77 78 A A A Frequencies -- 1156.4630 1162.7805 1176.5114 Red. masses -- 1.9225 1.8859 1.9068 Frc consts -- 1.5149 1.5023 1.5551 IR Inten -- 63.0730 34.1211 241.0387 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 0.01 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 -0.01 -0.00 5 1 0.04 -0.12 -0.02 0.00 -0.02 -0.00 -0.01 0.06 -0.04 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 0.10 -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 -0.02 0.03 0.02 0.17 -0.08 0.00 -0.00 -0.00 12 6 0.00 -0.10 -0.03 -0.02 -0.14 0.07 0.00 0.01 0.00 13 6 0.03 0.02 0.02 -0.01 0.01 0.06 -0.00 -0.01 -0.01 14 6 0.02 -0.12 -0.12 0.00 -0.01 -0.01 0.01 0.03 0.03 15 6 -0.03 0.00 -0.02 -0.00 0.00 -0.00 -0.02 -0.02 -0.03 16 6 0.01 -0.00 0.01 0.00 -0.00 0.00 0.02 0.04 0.02 17 6 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.05 -0.06 -0.08 18 6 -0.01 0.02 -0.01 -0.00 0.00 0.00 0.03 -0.00 0.04 19 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.03 20 6 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.12 -0.10 -0.15 21 6 -0.02 0.07 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 -0.01 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 -0.02 0.00 0.05 -0.01 0.56 0.10 0.00 -0.01 -0.00 33 1 0.02 -0.25 -0.26 -0.08 0.23 0.72 -0.00 0.02 0.01 34 1 0.11 -0.00 0.24 0.01 -0.00 0.02 0.29 0.04 0.54 35 1 0.02 0.08 0.00 0.01 0.02 0.01 0.23 0.60 0.28 36 1 -0.04 0.05 0.32 -0.00 0.00 0.02 0.04 0.02 -0.18 37 1 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 38 1 -0.00 -0.01 0.02 -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 0.00 -0.02 -0.01 40 1 -0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 41 1 -0.01 0.03 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 42 1 -0.43 0.06 0.49 -0.08 0.02 0.12 0.01 -0.00 -0.05 43 1 0.29 -0.06 -0.27 -0.00 0.01 0.06 -0.04 -0.02 0.02 79 80 81 A A A Frequencies -- 1201.4823 1205.6421 1222.8334 Red. masses -- 1.2163 1.4719 1.4904 Frc consts -- 1.0345 1.2605 1.3131 IR Inten -- 7.0013 9.8190 22.1499 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.01 0.01 0.02 -0.00 -0.00 -0.00 3 9 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.01 0.01 -0.00 0.00 -0.02 -0.00 5 1 -0.00 0.02 -0.00 -0.02 0.14 -0.05 -0.01 0.02 -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 -0.02 0.00 0.00 0.00 -0.01 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 0.05 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 0.01 0.00 0.01 -0.04 -0.04 14 6 0.00 -0.00 -0.01 0.01 -0.04 0.01 -0.00 0.05 0.02 15 6 -0.00 -0.00 -0.00 -0.05 -0.02 -0.07 -0.01 0.00 -0.01 16 6 0.00 0.00 -0.00 0.00 0.03 -0.01 -0.00 0.01 -0.00 17 6 -0.00 -0.00 -0.00 -0.03 -0.00 -0.04 0.00 0.01 0.00 18 6 -0.00 0.00 -0.00 -0.04 0.03 -0.06 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 0.04 0.06 0.05 0.01 0.00 0.01 20 6 0.00 -0.01 0.00 0.04 -0.07 0.07 -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 0.01 -0.00 -0.01 0.01 -0.00 0.01 -0.00 23 6 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 6 0.01 -0.00 -0.03 -0.00 0.00 0.00 0.00 -0.00 0.00 25 6 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 26 6 0.01 0.02 -0.05 -0.00 -0.00 0.00 -0.00 0.00 0.00 27 6 -0.01 0.03 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 28 6 0.02 -0.02 -0.08 -0.00 0.00 0.01 0.00 -0.00 -0.01 29 6 -0.00 -0.02 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 30 6 0.00 -0.04 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 0.00 -0.00 -0.00 0.01 -0.06 -0.04 -0.05 0.67 0.32 33 1 -0.00 0.00 0.00 -0.01 0.07 0.08 0.06 -0.30 -0.53 34 1 0.03 0.00 0.05 0.34 0.03 0.64 0.04 0.01 0.06 35 1 -0.01 -0.02 -0.01 -0.23 -0.49 -0.25 -0.04 -0.11 -0.04 36 1 -0.00 -0.01 0.01 -0.00 0.02 -0.04 -0.00 -0.02 -0.01 37 1 -0.01 0.04 0.05 0.01 -0.03 -0.04 -0.01 0.02 0.03 38 1 0.06 0.08 -0.41 -0.00 -0.01 0.03 -0.00 0.00 -0.01 39 1 -0.15 0.51 0.42 0.01 -0.04 -0.03 0.00 0.00 -0.00 40 1 -0.07 -0.11 0.45 0.00 0.01 -0.02 0.00 -0.00 -0.01 41 1 0.07 -0.29 -0.18 -0.00 0.01 0.00 -0.00 -0.00 0.00 42 1 0.00 0.00 -0.00 0.13 -0.02 -0.07 -0.04 -0.02 -0.05 43 1 -0.01 0.00 0.01 -0.06 0.00 0.04 0.06 0.03 -0.03 82 83 84 A A A Frequencies -- 1237.4531 1240.6266 1244.3476 Red. masses -- 3.5890 3.8161 2.8672 Frc consts -- 3.2380 3.4606 2.6157 IR Inten -- 130.3487 82.4569 20.5269 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 0.00 0.01 2 9 0.01 0.01 0.01 0.05 0.06 0.07 0.03 0.03 0.04 3 9 -0.01 -0.01 -0.01 -0.03 -0.03 -0.04 -0.01 -0.01 -0.02 4 8 0.00 0.03 0.01 -0.00 0.05 0.00 -0.00 -0.02 -0.00 5 1 0.00 0.05 0.02 0.02 -0.03 0.02 0.00 -0.07 -0.01 6 7 -0.00 -0.03 0.00 0.00 -0.03 -0.01 -0.00 0.02 0.01 7 7 0.01 0.02 -0.03 0.01 0.03 -0.04 -0.00 -0.02 0.02 8 7 -0.02 -0.04 0.05 -0.02 -0.07 0.07 0.02 0.04 -0.04 9 7 -0.00 -0.01 0.02 -0.01 0.03 0.02 0.02 -0.06 -0.06 10 7 0.02 -0.04 -0.10 -0.01 0.02 0.05 0.01 -0.02 -0.05 11 6 0.00 0.01 -0.01 0.00 0.02 -0.01 -0.00 -0.01 0.01 12 6 -0.00 0.04 0.02 -0.00 0.05 0.02 0.00 -0.03 -0.01 13 6 0.01 0.02 -0.02 0.01 0.04 -0.03 -0.01 -0.02 0.01 14 6 -0.00 -0.09 -0.07 -0.01 -0.15 -0.06 -0.01 0.10 0.04 15 6 0.02 -0.02 0.03 0.07 -0.06 0.11 0.04 -0.03 0.05 16 6 0.00 -0.01 0.00 -0.02 -0.05 -0.02 -0.02 -0.02 -0.03 17 6 -0.02 -0.03 -0.02 -0.10 -0.15 -0.14 -0.06 -0.08 -0.09 18 6 -0.01 -0.01 -0.01 -0.06 -0.04 -0.08 -0.03 -0.01 -0.04 19 6 -0.01 0.02 -0.02 -0.02 0.11 -0.04 0.00 0.07 -0.01 20 6 0.02 0.04 0.03 0.11 0.10 0.14 0.05 -0.00 0.07 21 6 -0.01 0.04 0.03 -0.01 0.05 0.00 0.00 -0.10 -0.00 22 6 -0.01 -0.04 0.04 0.01 -0.03 -0.03 -0.00 0.16 -0.02 23 6 -0.03 0.08 0.09 0.01 0.00 -0.02 0.01 -0.07 -0.05 24 6 -0.01 0.03 0.02 0.00 -0.02 0.00 0.01 0.01 -0.04 25 6 0.03 -0.04 -0.14 -0.00 -0.01 0.02 -0.03 0.08 0.11 26 6 0.03 -0.09 -0.08 -0.01 0.05 0.03 0.01 -0.05 -0.02 27 6 -0.02 0.01 0.10 0.01 -0.01 -0.03 -0.00 0.02 -0.01 28 6 -0.07 0.10 0.27 0.03 -0.05 -0.13 -0.03 0.05 0.13 29 6 -0.02 0.05 0.08 0.01 -0.00 -0.03 0.00 -0.04 0.01 30 6 0.02 0.01 -0.12 -0.01 -0.01 0.04 -0.00 0.02 -0.01 31 6 0.01 -0.01 -0.04 -0.00 0.01 0.02 0.00 -0.01 -0.02 32 1 -0.00 0.14 0.05 -0.00 0.14 0.04 0.00 -0.07 -0.02 33 1 0.00 -0.01 -0.07 0.00 0.01 -0.05 0.00 -0.01 0.02 34 1 -0.04 -0.02 -0.07 -0.01 -0.06 -0.02 0.06 -0.02 0.09 35 1 0.07 0.20 0.06 0.14 0.55 0.14 0.01 0.13 0.01 36 1 0.04 0.06 -0.10 -0.05 0.02 0.26 -0.10 -0.15 0.41 37 1 0.12 -0.32 -0.44 -0.02 0.06 0.05 -0.08 0.21 0.34 38 1 0.07 -0.07 -0.31 -0.04 0.02 0.19 0.05 -0.00 -0.28 39 1 -0.02 -0.01 0.10 0.01 0.00 -0.03 0.01 -0.03 -0.04 40 1 -0.02 0.07 0.05 -0.01 -0.03 0.07 0.07 0.02 -0.34 41 1 0.09 -0.22 -0.33 -0.06 0.18 0.20 0.09 -0.31 -0.27 42 1 0.17 -0.01 -0.09 0.32 -0.02 -0.15 -0.15 0.01 0.07 43 1 -0.17 -0.02 0.08 -0.24 -0.03 0.09 0.14 0.03 -0.06 85 86 87 A A A Frequencies -- 1259.1936 1272.7927 1303.9831 Red. masses -- 2.5754 3.3328 1.9470 Frc consts -- 2.4059 3.1811 1.9506 IR Inten -- 30.7839 212.3265 114.0745 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.02 0.00 -0.00 -0.01 0.00 -0.01 -0.00 2 9 -0.02 -0.02 -0.03 -0.02 -0.02 -0.03 -0.00 -0.00 -0.00 3 9 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 4 8 0.00 0.04 0.00 0.02 0.03 0.01 -0.04 0.02 -0.00 5 1 0.01 0.03 0.01 -0.03 0.24 0.02 0.07 -0.50 -0.05 6 7 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.07 -0.01 7 7 0.00 0.03 -0.02 0.00 0.03 -0.02 -0.01 0.02 0.05 8 7 -0.02 -0.06 0.06 -0.02 -0.06 0.05 -0.01 -0.03 0.09 9 7 -0.01 0.07 0.04 0.03 -0.12 -0.11 -0.01 0.02 0.03 10 7 0.01 -0.01 -0.03 -0.00 0.01 0.02 0.00 -0.00 -0.00 11 6 0.00 0.01 -0.02 0.00 0.01 -0.01 0.02 0.07 -0.08 12 6 -0.00 0.04 0.02 -0.00 0.04 0.02 0.00 0.03 0.00 13 6 0.01 0.04 -0.02 0.02 0.03 -0.02 -0.01 0.02 -0.04 14 6 0.02 -0.15 -0.02 0.01 -0.16 -0.09 0.07 0.01 0.07 15 6 -0.03 0.01 -0.04 -0.04 0.00 -0.05 -0.01 0.00 -0.01 16 6 0.02 0.01 0.02 0.02 0.02 0.03 -0.00 0.01 -0.00 17 6 0.04 0.05 0.06 0.05 0.06 0.07 0.00 0.01 0.00 18 6 0.02 0.01 0.03 0.02 0.00 0.03 0.01 0.01 0.02 19 6 -0.01 -0.05 -0.00 -0.01 -0.05 -0.01 -0.00 -0.00 -0.01 20 6 -0.03 0.01 -0.05 -0.04 0.01 -0.06 -0.02 -0.03 -0.03 21 6 -0.01 0.08 -0.00 -0.04 -0.05 0.11 0.01 -0.04 -0.08 22 6 0.01 -0.11 -0.03 -0.02 0.21 0.06 0.02 0.05 -0.08 23 6 0.03 -0.05 -0.11 -0.00 -0.05 0.03 -0.01 0.05 0.03 24 6 0.01 -0.08 -0.03 0.00 0.13 -0.05 -0.01 -0.05 0.05 25 6 -0.03 0.04 0.13 -0.01 0.08 -0.00 0.01 -0.06 -0.02 26 6 0.01 -0.01 -0.03 -0.01 -0.01 0.04 0.00 0.01 -0.01 27 6 -0.00 0.02 -0.02 0.01 -0.01 -0.02 -0.00 0.01 0.02 28 6 -0.02 0.01 0.08 0.01 -0.01 -0.05 -0.00 0.01 0.01 29 6 0.01 -0.04 -0.01 0.00 -0.02 -0.00 -0.00 0.02 -0.00 30 6 -0.01 0.04 0.01 -0.00 -0.02 0.03 0.00 -0.00 -0.02 31 6 0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 32 1 0.00 0.03 -0.01 0.00 0.04 0.00 0.03 -0.20 -0.24 33 1 -0.01 0.04 0.02 -0.01 0.03 -0.00 0.01 0.00 -0.04 34 1 -0.01 0.01 -0.01 0.01 0.02 0.03 0.04 0.01 0.06 35 1 0.02 -0.02 0.02 0.03 0.03 0.05 -0.00 -0.05 -0.01 36 1 -0.01 0.07 0.08 -0.13 -0.11 0.66 -0.16 -0.12 0.61 37 1 -0.14 0.44 0.54 0.05 -0.22 -0.17 0.01 -0.02 -0.07 38 1 0.05 0.05 -0.36 -0.05 -0.05 0.30 0.03 0.03 -0.16 39 1 0.00 0.03 -0.01 0.01 -0.03 -0.04 0.01 -0.05 -0.03 40 1 0.05 0.01 -0.28 0.02 -0.01 -0.07 -0.03 -0.01 0.18 41 1 0.04 -0.14 -0.14 0.03 -0.14 -0.06 -0.04 0.16 0.11 42 1 0.22 -0.01 -0.08 0.16 -0.00 -0.06 -0.00 -0.01 0.06 43 1 -0.16 -0.05 0.03 -0.16 -0.07 0.03 0.05 -0.04 -0.15 88 89 90 A A A Frequencies -- 1309.5572 1324.9151 1333.9036 Red. masses -- 2.5398 1.3981 1.7549 Frc consts -- 2.5662 1.4460 1.8397 IR Inten -- 10.0088 83.1178 69.6429 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 0.01 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 -0.37 -0.04 -0.08 0.56 0.04 -0.07 0.50 0.04 6 7 0.01 0.15 -0.04 -0.00 -0.00 0.01 0.00 0.02 -0.01 7 7 0.03 -0.01 -0.16 -0.00 -0.01 0.01 0.00 0.00 -0.02 8 7 0.01 -0.04 -0.06 0.01 0.02 -0.03 0.02 -0.00 -0.01 9 7 -0.00 0.02 0.01 0.01 0.01 -0.04 -0.02 0.02 0.09 10 7 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 11 6 -0.03 -0.14 0.18 -0.00 0.00 0.00 -0.00 -0.02 0.02 12 6 -0.00 -0.02 0.02 0.00 -0.01 -0.01 -0.00 -0.01 0.01 13 6 0.00 0.02 0.02 0.00 -0.01 0.02 -0.05 -0.00 0.04 14 6 0.05 -0.02 0.05 -0.08 -0.02 -0.00 -0.09 -0.02 0.04 15 6 -0.01 -0.00 -0.01 -0.00 -0.02 -0.00 -0.01 -0.02 -0.01 16 6 -0.00 0.00 -0.00 0.01 0.01 0.01 0.01 0.01 0.01 17 6 0.00 0.01 0.00 0.01 0.01 0.01 0.01 0.01 0.01 18 6 0.01 0.01 0.01 -0.00 -0.01 -0.00 0.00 -0.01 0.00 19 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 20 6 -0.01 -0.01 -0.02 -0.00 0.01 -0.00 -0.01 0.00 -0.01 21 6 0.01 -0.02 -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 -0.01 0.03 -0.01 -0.12 23 6 -0.01 0.03 0.02 -0.00 0.02 0.01 -0.00 0.01 0.01 24 6 -0.00 -0.04 0.03 0.00 -0.04 0.01 -0.01 0.00 0.04 25 6 0.01 -0.04 -0.00 0.00 -0.07 0.05 0.01 -0.00 -0.06 26 6 0.00 0.00 -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 0.01 0.00 -0.00 0.00 28 6 -0.00 0.01 0.00 -0.01 0.07 -0.01 0.00 -0.07 0.03 29 6 -0.00 0.01 -0.00 0.00 0.00 -0.02 -0.01 0.02 0.01 30 6 0.00 -0.00 -0.01 0.01 -0.02 -0.02 -0.00 0.02 0.01 31 6 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 32 1 -0.07 0.36 0.46 -0.00 0.01 0.01 -0.01 0.04 0.05 33 1 -0.03 0.12 0.25 -0.00 -0.01 -0.01 -0.01 0.01 0.05 34 1 0.03 0.01 0.05 -0.00 0.01 -0.01 0.01 0.01 0.01 35 1 0.00 -0.04 -0.00 0.01 0.05 0.03 0.01 0.05 0.03 36 1 -0.09 -0.06 0.35 -0.03 -0.02 0.13 -0.09 -0.06 0.35 37 1 0.01 -0.00 -0.03 -0.01 0.03 0.03 0.00 -0.01 -0.02 38 1 0.02 0.03 -0.13 0.08 0.08 -0.46 -0.05 -0.05 0.30 39 1 0.01 -0.05 -0.04 0.08 -0.27 -0.22 -0.07 0.23 0.19 40 1 -0.02 -0.01 0.12 -0.06 -0.07 0.36 0.03 0.07 -0.21 41 1 -0.03 0.11 0.08 -0.07 0.26 0.20 0.03 -0.11 -0.10 42 1 -0.00 0.01 0.05 0.04 -0.00 -0.08 0.23 -0.04 -0.13 43 1 -0.26 0.01 0.22 0.08 0.01 -0.02 0.37 0.02 -0.26 91 92 93 A A A Frequencies -- 1346.1909 1359.4753 1368.4248 Red. masses -- 1.5690 2.1343 4.9458 Frc consts -- 1.6752 2.3240 5.4567 IR Inten -- 119.6823 35.5144 195.0913 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 0.01 -0.01 -0.01 5 1 0.03 -0.22 -0.00 0.05 -0.33 -0.03 -0.02 0.12 0.01 6 7 0.01 0.03 -0.06 -0.02 -0.04 0.10 0.00 0.00 -0.01 7 7 0.01 0.03 -0.05 -0.01 -0.03 0.06 0.00 -0.00 -0.01 8 7 0.01 -0.06 0.07 0.04 0.07 -0.17 -0.01 -0.00 0.02 9 7 0.00 -0.02 0.00 -0.01 -0.01 0.03 -0.05 -0.06 0.25 10 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 11 6 -0.00 -0.02 0.02 0.00 0.02 0.00 0.00 0.00 -0.00 12 6 -0.01 -0.00 0.05 0.01 0.01 -0.06 0.00 0.00 -0.00 13 6 -0.10 0.02 0.03 -0.10 -0.00 0.12 0.07 -0.00 -0.06 14 6 0.03 0.03 -0.06 0.06 -0.04 -0.01 -0.03 0.01 0.08 15 6 0.00 0.02 0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.00 16 6 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.03 0.00 17 6 0.00 -0.02 0.01 0.01 0.01 0.01 -0.01 0.05 -0.03 18 6 -0.00 0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.02 -0.00 19 6 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.01 -0.02 0.02 20 6 0.00 -0.02 0.01 -0.00 0.00 -0.00 0.00 0.05 -0.01 21 6 -0.01 0.00 0.03 -0.00 0.00 0.00 0.01 0.00 -0.06 22 6 -0.01 -0.01 0.03 0.01 -0.00 -0.02 0.04 -0.07 -0.16 23 6 0.00 -0.03 -0.01 0.00 -0.02 -0.01 0.02 -0.12 -0.05 24 6 0.00 0.05 -0.03 -0.00 0.04 -0.01 -0.00 0.24 -0.06 25 6 -0.00 0.02 0.01 -0.00 0.02 -0.01 -0.00 0.17 -0.10 26 6 -0.00 -0.02 0.02 0.00 -0.01 0.01 0.00 -0.08 0.04 27 6 -0.00 -0.01 0.01 -0.00 -0.01 0.01 0.00 -0.09 0.04 28 6 -0.00 0.06 -0.02 -0.00 0.03 -0.01 -0.02 0.24 -0.07 29 6 0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.06 0.03 30 6 0.00 -0.02 -0.00 0.00 -0.01 -0.00 0.02 -0.11 -0.02 31 6 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.03 0.01 32 1 -0.01 0.04 0.05 -0.00 0.05 0.02 0.01 -0.03 -0.02 33 1 -0.01 0.01 0.09 0.03 -0.08 -0.22 -0.01 0.02 0.04 34 1 -0.02 0.00 -0.02 0.02 0.01 0.04 0.03 -0.03 0.05 35 1 -0.00 0.01 -0.01 0.01 0.02 0.01 -0.02 -0.04 0.00 36 1 0.05 0.03 -0.19 -0.02 -0.01 0.05 -0.01 -0.01 0.05 37 1 -0.01 0.00 0.04 -0.01 0.00 0.03 -0.05 0.06 0.21 38 1 0.02 0.00 -0.10 0.00 -0.01 -0.01 -0.01 -0.10 0.10 39 1 0.04 -0.13 -0.09 0.01 -0.06 -0.03 0.07 -0.32 -0.13 40 1 -0.02 -0.04 0.14 -0.01 -0.02 0.07 -0.06 -0.14 0.42 41 1 -0.01 0.04 0.05 -0.00 0.00 0.02 -0.00 -0.04 0.05 42 1 0.29 -0.08 -0.01 0.65 -0.10 -0.47 -0.31 0.06 0.16 43 1 0.63 0.03 -0.54 0.00 0.15 0.20 -0.27 -0.06 0.16 94 95 96 A A A Frequencies -- 1388.0817 1399.0047 1407.7724 Red. masses -- 6.8485 8.5444 4.7865 Frc consts -- 7.7746 9.8530 5.5890 IR Inten -- 10.5201 441.8398 25.6990 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 0.03 -0.20 -0.03 0.01 -0.06 0.01 0.00 -0.03 -0.00 6 7 0.00 0.01 -0.03 -0.00 -0.01 0.01 0.04 0.09 -0.22 7 7 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.03 0.11 0.17 8 7 -0.00 0.01 0.02 -0.00 -0.01 -0.00 0.01 0.14 0.01 9 7 0.00 -0.01 -0.01 -0.02 -0.13 0.15 -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 -0.02 -0.01 0.00 0.00 -0.00 0.03 -0.22 -0.21 12 6 -0.00 -0.01 0.03 0.00 0.01 -0.00 -0.05 -0.11 0.30 13 6 -0.02 -0.01 0.00 0.03 0.01 -0.02 0.01 -0.04 -0.01 14 6 0.02 0.05 -0.03 0.02 -0.01 0.01 0.01 -0.01 0.02 15 6 0.02 -0.29 0.07 0.00 0.10 -0.00 -0.00 0.01 -0.01 16 6 0.05 -0.11 0.09 -0.03 -0.00 -0.04 -0.00 0.01 -0.01 17 6 -0.11 0.36 -0.20 0.02 -0.06 0.03 0.01 -0.02 0.01 18 6 0.02 -0.18 0.04 -0.00 0.04 -0.01 0.00 0.01 0.00 19 6 0.05 -0.09 0.09 -0.00 -0.00 -0.01 -0.01 0.00 -0.01 20 6 -0.03 0.37 -0.12 0.01 -0.06 0.03 0.00 -0.02 0.00 21 6 -0.01 -0.02 0.03 -0.02 -0.02 0.06 -0.00 -0.00 -0.00 22 6 -0.00 0.01 0.00 0.02 0.01 -0.10 0.00 0.00 -0.01 23 6 -0.00 -0.00 0.01 0.01 -0.15 0.00 0.00 -0.00 -0.00 24 6 0.00 0.02 -0.01 -0.00 0.37 -0.13 -0.00 0.00 0.00 25 6 0.00 -0.07 0.03 0.02 -0.31 0.11 0.00 0.00 -0.00 26 6 0.00 0.02 -0.03 0.03 0.05 -0.19 0.00 -0.00 -0.00 27 6 -0.01 0.05 0.01 -0.06 0.23 0.15 -0.00 -0.00 0.00 28 6 0.00 -0.07 0.03 0.01 -0.28 0.11 -0.00 0.00 -0.00 29 6 0.01 0.02 -0.04 0.04 0.09 -0.26 -0.00 -0.00 0.00 30 6 -0.01 0.03 0.01 -0.04 0.14 0.09 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 0.00 0.00 -0.00 -0.01 -0.00 0.40 0.08 33 1 0.00 -0.04 -0.00 0.00 0.00 -0.02 0.02 -0.45 -0.21 34 1 0.26 -0.13 0.47 -0.04 -0.00 -0.07 -0.00 0.01 -0.01 35 1 0.03 -0.22 0.02 -0.04 0.00 -0.02 0.00 0.01 0.00 36 1 0.07 0.00 -0.16 0.04 0.00 -0.18 -0.01 -0.01 0.04 37 1 0.01 -0.02 -0.01 -0.02 -0.08 0.13 -0.00 0.00 0.00 38 1 0.01 0.03 -0.07 0.03 0.05 -0.19 -0.00 -0.00 0.00 39 1 0.00 0.02 -0.02 0.05 -0.14 -0.16 -0.00 -0.00 0.00 40 1 -0.00 0.02 -0.01 -0.05 -0.00 0.27 -0.00 -0.00 0.00 41 1 -0.01 0.05 0.02 -0.05 0.18 0.12 -0.00 0.00 0.00 42 1 0.04 -0.03 0.02 -0.10 0.02 0.07 0.12 0.01 -0.42 43 1 0.13 0.04 -0.08 -0.13 -0.02 0.08 -0.23 -0.05 0.15 97 98 99 A A A Frequencies -- 1422.2845 1442.0592 1459.3374 Red. masses -- 3.9113 1.3643 3.6811 Frc consts -- 4.6617 1.6716 4.6189 IR Inten -- 140.0556 54.9454 241.5998 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 0.02 0.01 0.04 -0.00 -0.00 -0.00 0.02 0.03 0.03 3 9 0.01 -0.01 0.01 0.00 -0.00 0.00 0.01 0.01 0.01 4 8 0.01 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 5 1 -0.01 0.12 0.01 -0.00 0.04 0.00 -0.00 0.02 0.04 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 -0.00 0.00 8 7 0.01 -0.02 -0.02 -0.02 0.05 0.05 -0.01 0.02 0.01 9 7 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.00 0.01 0.00 0.00 -0.04 -0.01 0.00 -0.02 -0.00 13 6 0.00 0.03 0.04 -0.02 -0.04 -0.09 -0.02 -0.02 -0.03 14 6 -0.04 -0.05 -0.04 -0.02 -0.01 -0.00 -0.01 -0.04 -0.01 15 6 0.14 0.14 0.19 0.02 -0.00 0.03 -0.01 0.11 -0.03 16 6 -0.08 -0.12 -0.11 -0.02 -0.01 -0.04 0.10 -0.02 0.17 17 6 -0.09 -0.04 -0.14 0.01 0.01 0.01 -0.10 -0.11 -0.15 18 6 0.11 0.21 0.15 0.03 0.03 0.04 -0.06 0.02 -0.09 19 6 -0.05 -0.12 -0.05 -0.04 -0.02 -0.05 0.16 -0.01 0.25 20 6 -0.06 0.01 -0.09 0.01 0.00 0.01 -0.10 -0.02 -0.15 21 6 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.01 22 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 0.02 23 6 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 24 6 0.00 -0.02 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.03 25 6 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 26 6 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.02 27 6 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 28 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 29 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 30 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 32 1 -0.00 0.02 0.01 0.01 -0.05 -0.03 0.00 -0.01 -0.01 33 1 0.00 -0.00 -0.03 -0.01 -0.00 0.07 -0.00 -0.01 0.02 34 1 0.07 -0.15 0.14 0.06 -0.01 0.11 -0.32 -0.03 -0.56 35 1 -0.14 -0.66 -0.23 0.01 -0.05 0.00 -0.15 -0.20 -0.18 36 1 -0.01 0.00 0.07 0.00 -0.00 0.00 -0.03 -0.00 0.13 37 1 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.01 0.01 0.03 38 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.03 39 1 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.02 40 1 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.01 -0.01 0.04 41 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 42 1 -0.06 0.10 -0.26 0.38 -0.25 0.47 0.25 -0.13 0.19 43 1 -0.07 -0.24 -0.16 0.14 0.58 0.39 0.07 0.28 0.19 100 101 102 A A A Frequencies -- 1462.5593 1474.1067 1477.7491 Red. masses -- 3.6960 3.1740 4.4497 Frc consts -- 4.6581 4.0636 5.7251 IR Inten -- 56.9360 34.7420 476.9594 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 0.01 0.01 2 9 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 5 1 -0.00 0.01 -0.00 0.01 -0.05 -0.01 0.00 -0.00 0.00 6 7 0.00 0.00 -0.00 0.01 0.03 -0.05 0.00 0.00 -0.00 7 7 0.00 -0.01 -0.01 0.02 -0.09 -0.10 0.00 -0.00 -0.00 8 7 -0.00 0.02 0.01 -0.04 0.23 0.19 -0.00 0.01 0.00 9 7 0.01 0.04 -0.06 -0.00 -0.01 0.01 0.03 0.04 -0.17 10 7 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.02 11 6 -0.00 0.01 0.01 -0.01 0.09 0.08 -0.00 0.00 0.00 12 6 0.00 -0.02 -0.01 0.01 -0.18 -0.07 0.00 -0.00 -0.00 13 6 -0.00 -0.00 0.00 0.01 -0.05 -0.01 -0.00 0.00 0.00 14 6 -0.00 0.00 0.00 0.03 -0.02 -0.01 -0.00 -0.01 -0.00 15 6 0.00 -0.01 0.00 -0.01 0.01 -0.00 0.01 0.01 0.02 16 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.01 -0.03 17 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.01 18 6 0.01 0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.01 0.01 19 6 -0.01 0.00 -0.01 0.00 -0.00 0.01 -0.02 -0.00 -0.03 20 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.02 21 6 0.01 0.01 -0.03 0.00 0.01 -0.01 0.01 0.02 -0.02 22 6 -0.01 -0.01 0.05 -0.00 -0.01 0.02 -0.02 -0.00 0.06 23 6 -0.00 0.04 -0.00 0.00 -0.00 0.00 0.05 -0.19 -0.15 24 6 -0.00 -0.13 0.06 0.00 0.02 -0.02 -0.09 0.13 0.36 25 6 -0.00 0.08 -0.05 -0.00 -0.01 0.01 0.02 -0.03 -0.07 26 6 0.05 -0.07 -0.20 -0.00 0.00 0.02 0.02 0.04 -0.10 27 6 -0.05 0.06 0.20 0.00 0.00 -0.01 0.01 -0.07 0.01 28 6 -0.00 0.09 -0.05 0.00 -0.01 0.00 -0.02 0.02 0.10 29 6 0.05 -0.09 -0.18 -0.00 0.01 0.01 -0.00 0.07 -0.04 30 6 -0.05 0.09 0.22 0.00 -0.00 -0.01 0.03 -0.10 -0.07 31 6 0.00 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.01 32 1 -0.00 -0.02 -0.01 0.01 -0.30 -0.10 0.00 -0.01 -0.00 33 1 -0.01 0.00 0.03 -0.05 -0.00 0.29 -0.00 -0.00 0.01 34 1 0.01 0.00 0.02 -0.00 -0.00 -0.00 0.04 -0.01 0.08 35 1 0.01 -0.01 0.00 0.00 0.01 -0.00 0.02 0.02 0.02 36 1 -0.02 0.00 0.06 -0.01 0.01 0.03 -0.01 0.02 0.03 37 1 0.01 0.02 -0.04 0.00 -0.01 -0.01 -0.11 0.21 0.43 38 1 -0.05 -0.20 0.41 0.01 0.02 -0.04 -0.06 -0.02 0.29 39 1 0.08 -0.40 -0.14 -0.00 0.02 -0.00 -0.08 0.23 0.27 40 1 -0.03 -0.21 0.30 0.00 0.01 -0.03 -0.07 0.01 0.35 41 1 0.09 -0.41 -0.17 -0.00 0.02 0.01 -0.07 0.23 0.21 42 1 0.01 0.01 -0.07 0.09 0.06 -0.72 0.02 -0.00 -0.02 43 1 0.00 -0.03 -0.02 -0.18 -0.24 -0.05 -0.01 -0.00 0.00 103 104 105 A A A Frequencies -- 1553.0375 1555.1678 1569.0481 Red. masses -- 3.8749 3.8002 6.2508 Frc consts -- 5.5065 5.4152 9.0668 IR Inten -- 52.4834 143.7251 275.6723 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 0.01 2 9 0.00 0.00 -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 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 5 1 0.00 -0.02 0.00 -0.00 0.02 0.00 0.01 -0.05 0.00 6 7 0.02 -0.04 -0.12 0.02 -0.04 -0.14 -0.00 0.01 0.03 7 7 0.01 -0.07 -0.06 0.01 -0.08 -0.07 -0.00 0.01 0.01 8 7 0.01 -0.00 -0.07 0.02 -0.01 -0.10 -0.01 0.01 0.04 9 7 -0.01 0.02 0.02 0.00 -0.01 -0.02 0.00 0.04 -0.02 10 7 0.01 -0.01 -0.02 -0.01 0.01 0.02 -0.00 0.01 0.02 11 6 -0.02 0.14 0.12 -0.02 0.17 0.13 0.00 -0.03 -0.02 12 6 -0.03 0.04 0.19 -0.04 0.06 0.23 0.01 -0.02 -0.05 13 6 0.01 -0.01 0.01 -0.00 -0.01 0.02 0.01 -0.00 -0.01 14 6 0.01 0.01 -0.02 -0.01 -0.00 0.02 0.03 0.02 -0.04 15 6 -0.02 -0.04 -0.02 0.01 0.02 0.01 -0.07 -0.22 -0.08 16 6 0.01 0.03 0.01 -0.00 -0.01 -0.00 0.03 0.12 0.04 17 6 0.00 -0.06 0.01 -0.00 0.03 -0.01 0.01 -0.24 0.05 18 6 0.00 0.04 0.00 -0.00 -0.02 -0.00 0.03 0.20 0.04 19 6 0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.01 -0.07 -0.00 20 6 -0.00 0.04 -0.01 0.00 -0.02 0.01 0.00 0.17 -0.03 21 6 -0.04 -0.05 0.15 0.02 0.03 -0.08 -0.07 -0.08 0.25 22 6 0.03 0.05 -0.14 -0.02 -0.02 0.07 0.06 0.07 -0.25 23 6 -0.01 0.05 0.03 0.01 -0.04 -0.03 0.01 -0.04 -0.03 24 6 0.02 -0.09 -0.06 -0.02 0.06 0.08 -0.04 0.01 0.18 25 6 -0.03 0.06 0.13 0.03 -0.06 -0.12 0.04 -0.09 -0.13 26 6 0.01 0.04 -0.09 -0.01 -0.04 0.08 -0.00 -0.02 0.03 27 6 0.02 -0.10 -0.04 -0.02 0.08 0.04 -0.02 0.05 0.05 28 6 -0.03 0.05 0.11 0.03 -0.03 -0.11 0.02 0.01 -0.11 29 6 0.01 0.04 -0.10 -0.01 -0.04 0.10 -0.02 -0.05 0.12 30 6 0.02 -0.08 -0.02 -0.01 0.08 0.02 -0.01 0.09 0.01 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 32 1 0.02 -0.36 -0.13 0.02 -0.41 -0.15 -0.00 0.07 0.02 33 1 0.03 -0.22 -0.24 0.04 -0.26 -0.30 -0.01 0.05 0.07 34 1 -0.01 0.03 -0.03 0.01 -0.02 0.01 -0.04 0.14 -0.10 35 1 -0.02 -0.03 -0.03 0.01 0.01 0.02 -0.06 -0.14 -0.13 36 1 0.06 -0.02 -0.21 -0.03 0.01 0.11 0.11 -0.03 -0.37 37 1 0.02 -0.02 -0.08 -0.02 0.03 0.08 -0.03 0.09 0.16 38 1 -0.07 -0.03 0.37 0.06 0.03 -0.33 0.04 0.02 -0.22 39 1 -0.07 0.21 0.22 0.07 -0.19 -0.20 0.05 -0.17 -0.13 40 1 -0.06 -0.03 0.32 0.06 0.03 -0.30 0.06 0.02 -0.29 41 1 -0.06 0.18 0.21 0.06 -0.17 -0.20 0.06 -0.15 -0.19 42 1 -0.02 -0.00 0.02 0.01 -0.02 0.05 -0.06 0.02 -0.03 43 1 -0.05 0.02 0.08 -0.03 0.05 0.09 -0.02 -0.05 -0.03 106 107 108 A A A Frequencies -- 1575.1913 1615.7219 1639.9713 Red. masses -- 8.1794 6.9621 8.1518 Frc consts -- 11.9575 10.7084 12.9174 IR Inten -- 955.0553 1.0271 199.1552 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 0.00 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 0.02 0.00 -0.00 0.00 0.00 -0.03 0.02 6 7 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 -0.01 0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 -0.00 0.06 -0.01 -0.00 0.04 0.00 -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 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 0.00 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.01 13 6 0.01 0.00 -0.02 0.00 0.00 -0.00 0.01 -0.00 0.00 14 6 0.02 -0.04 -0.09 0.00 -0.00 -0.01 0.02 0.00 -0.02 15 6 0.09 0.32 0.09 0.00 0.01 0.00 -0.12 0.04 -0.17 16 6 -0.07 -0.15 -0.09 -0.01 -0.00 -0.01 0.23 -0.06 0.37 17 6 0.02 0.26 -0.01 0.00 0.00 0.01 -0.16 0.16 -0.28 18 6 -0.07 -0.26 -0.09 -0.01 -0.01 -0.01 0.12 0.05 0.17 19 6 0.06 0.08 0.08 0.01 0.00 0.01 -0.19 0.03 -0.30 20 6 -0.02 -0.20 0.01 -0.00 -0.00 -0.01 0.11 -0.21 0.21 21 6 -0.09 -0.09 0.31 -0.02 -0.02 0.06 -0.02 -0.01 0.06 22 6 0.08 0.10 -0.31 0.02 0.01 -0.07 0.01 0.01 -0.05 23 6 -0.01 0.02 0.02 0.00 0.01 -0.01 0.00 -0.01 -0.01 24 6 -0.02 -0.09 0.12 -0.00 -0.09 0.06 -0.00 0.00 0.02 25 6 0.02 -0.06 -0.05 -0.02 0.36 -0.16 0.00 0.00 -0.01 26 6 0.00 0.01 -0.02 -0.01 -0.19 0.17 -0.00 -0.00 0.00 27 6 -0.01 -0.00 0.03 -0.05 0.27 0.05 -0.00 0.01 0.00 28 6 0.01 0.05 -0.07 0.03 -0.33 0.09 0.00 -0.01 -0.00 29 6 -0.01 -0.04 0.09 0.01 0.16 -0.14 -0.00 0.00 0.00 30 6 -0.01 0.06 0.00 0.04 -0.24 -0.02 0.00 -0.00 -0.00 31 6 -0.00 -0.01 0.00 -0.00 0.03 -0.01 0.00 0.00 -0.00 32 1 -0.00 0.03 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 33 1 -0.01 0.02 0.03 -0.00 0.00 0.00 0.00 0.00 0.01 34 1 0.05 -0.17 0.14 0.01 -0.00 0.01 -0.27 -0.07 -0.44 35 1 0.05 0.22 0.16 0.00 0.01 0.00 0.01 -0.24 0.06 36 1 0.10 -0.03 -0.36 0.02 -0.01 -0.07 0.01 0.00 -0.11 37 1 -0.01 0.05 0.07 -0.01 0.07 0.06 -0.01 0.01 0.02 38 1 0.01 0.00 -0.03 0.08 -0.12 -0.36 0.00 -0.00 -0.01 39 1 0.02 -0.08 -0.03 0.09 -0.18 -0.34 0.00 -0.01 -0.01 40 1 0.03 -0.00 -0.17 -0.06 0.11 0.23 -0.00 0.00 -0.00 41 1 0.04 -0.08 -0.12 -0.06 0.06 0.24 -0.00 0.00 0.00 42 1 0.03 -0.01 -0.01 -0.00 0.00 -0.00 -0.04 0.02 -0.01 43 1 -0.05 0.01 0.04 -0.01 -0.00 0.00 -0.00 -0.02 -0.01 109 110 111 A A A Frequencies -- 1669.9005 2316.0453 3102.1214 Red. masses -- 6.0520 12.6690 1.0642 Frc consts -- 9.9432 40.0394 6.0336 IR Inten -- 53.3573 286.4856 21.0623 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 -0.00 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 -0.01 -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 -0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.01 0.00 -0.03 -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 0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.05 -0.05 -0.20 0.00 -0.00 -0.01 -0.00 0.00 -0.00 26 6 -0.06 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 0.06 -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 -0.18 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 0.00 -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 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 37 1 -0.01 0.02 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 38 1 0.05 0.14 -0.38 -0.00 0.00 0.00 -0.00 0.00 -0.00 39 1 -0.07 0.31 0.13 -0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 -0.04 -0.15 0.33 0.00 -0.01 0.00 0.00 -0.00 -0.00 41 1 0.07 -0.32 -0.13 -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 0.43 0.08 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.44 -0.54 0.55 112 113 114 A A A Frequencies -- 3154.6224 3200.9283 3207.0077 Red. masses -- 1.0882 1.1033 1.0877 Frc consts -- 6.3805 6.6602 6.5912 IR Inten -- 306.5775 0.1268 10.1825 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 -0.06 -0.01 27 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.04 -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 0.00 -0.01 -0.00 30 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 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 -0.01 0.00 0.00 0.00 0.00 35 1 0.51 -0.46 0.72 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 -0.01 -0.00 0.00 -0.02 -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 -0.12 0.75 0.11 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.40 0.47 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.15 0.02 41 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.06 0.07 42 1 -0.00 -0.00 -0.00 0.23 0.85 0.16 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.22 0.27 -0.27 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3210.5109 3222.0622 3226.2137 Red. masses -- 1.0890 1.0962 1.0956 Frc consts -- 6.6134 6.7050 6.7185 IR Inten -- 3.8924 29.4036 6.1752 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 0.01 0.00 0.01 -0.05 -0.01 0.00 -0.01 -0.00 27 6 -0.00 -0.01 0.01 -0.00 -0.04 0.05 -0.00 -0.01 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 -0.01 -0.00 -0.01 0.04 0.01 30 6 0.00 0.03 -0.03 -0.00 -0.01 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 0.01 -0.00 -0.00 -0.03 0.02 -0.00 -0.01 0.01 38 1 0.02 -0.13 -0.02 -0.10 0.60 0.09 -0.02 0.12 0.02 39 1 0.01 0.08 -0.10 0.05 0.49 -0.58 0.01 0.10 -0.11 40 1 -0.14 0.83 0.13 -0.01 0.08 0.01 0.08 -0.47 -0.08 41 1 -0.03 -0.31 0.37 0.01 0.11 -0.13 -0.06 -0.54 0.65 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 -- 3230.4171 3233.9610 3250.7822 Red. masses -- 1.0876 1.0911 1.0959 Frc consts -- 6.6872 6.7234 6.8234 IR Inten -- 7.2654 10.8907 18.3168 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 -0.16 -0.45 0.87 33 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.08 0.05 34 1 -0.00 -0.02 0.00 0.03 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 -0.05 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 0.01 0.02 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 -- 3264.7349 3271.8655 3812.6488 Red. masses -- 1.0937 1.0991 1.0663 Frc consts -- 6.8679 6.9326 9.1327 IR Inten -- 14.5371 0.3061 62.5089 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 0.20 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 -0.01 -0.04 0.08 -0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.10 0.86 -0.49 -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 0.80 -0.58 -0.00 -0.00 0.00 -0.00 0.00 0.00 38 1 -0.01 0.06 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 0.00 0.00 -0.01 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 -- 5230.98228******************** X -0.18681 -0.58935 0.78598 Y 0.00771 0.79916 0.60106 Z 0.98237 -0.11834 0.14474 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01656 0.00274 0.00261 Rotational constants (GHZ): 0.34501 0.05703 0.05429 Zero-point vibrational energy 795749.2 (Joules/Mol) 190.18863 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.34 36.38 47.92 52.29 63.57 (Kelvin) 73.17 87.90 109.42 126.37 151.03 186.01 200.33 226.92 234.04 257.86 276.69 325.59 363.74 398.37 408.76 421.04 455.08 492.12 512.41 541.98 573.15 581.80 588.78 645.68 647.53 660.17 695.96 714.13 773.76 781.08 801.06 811.44 825.04 832.37 844.24 861.90 910.28 933.90 950.11 954.01 956.64 995.06 999.32 1064.57 1066.44 1108.87 1123.70 1135.80 1166.38 1200.64 1210.67 1211.87 1219.31 1228.77 1238.07 1268.27 1270.89 1306.29 1339.34 1353.25 1386.59 1395.95 1419.32 1433.00 1470.44 1485.32 1490.05 1491.71 1570.70 1638.55 1663.89 1672.98 1692.74 1728.67 1734.65 1759.38 1780.42 1784.98 1790.34 1811.70 1831.26 1876.14 1884.16 1906.26 1919.19 1936.87 1955.98 1968.86 1997.14 2012.86 2025.47 2046.35 2074.80 2099.66 2104.30 2120.91 2126.15 2234.47 2237.54 2257.51 2266.35 2324.66 2359.55 2402.61 3332.27 4463.26 4538.80 4605.42 4614.17 4619.21 4635.83 4641.80 4647.85 4652.95 4677.15 4697.23 4707.48 5485.55 Zero-point correction= 0.303085 (Hartree/Particle) Thermal correction to Energy= 0.328079 Thermal correction to Enthalpy= 0.329023 Thermal correction to Gibbs Free Energy= 0.245100 Sum of electronic and zero-point Energies= -1754.314484 Sum of electronic and thermal Energies= -1754.289490 Sum of electronic and thermal Enthalpies= -1754.288546 Sum of electronic and thermal Free Energies= -1754.372469 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 205.873 96.024 176.631 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 36.951 Vibrational 204.095 90.062 95.676 Vibration 1 0.593 1.986 6.967 Vibration 2 0.593 1.985 6.169 Vibration 3 0.594 1.983 5.622 Vibration 4 0.594 1.982 5.449 Vibration 5 0.595 1.980 5.062 Vibration 6 0.595 1.977 4.784 Vibration 7 0.597 1.973 4.422 Vibration 8 0.599 1.965 3.990 Vibration 9 0.601 1.958 3.708 Vibration 10 0.605 1.945 3.360 Vibration 11 0.612 1.924 2.957 Vibration 12 0.615 1.914 2.814 Vibration 13 0.621 1.894 2.577 Vibration 14 0.623 1.888 2.519 Vibration 15 0.629 1.868 2.337 Vibration 16 0.634 1.851 2.205 Vibration 17 0.650 1.801 1.908 Vibration 18 0.664 1.758 1.711 Vibration 19 0.678 1.716 1.553 Vibration 20 0.683 1.703 1.509 Vibration 21 0.688 1.687 1.459 Vibration 22 0.703 1.643 1.329 Vibration 23 0.721 1.591 1.203 Vibration 24 0.732 1.563 1.139 Vibration 25 0.747 1.520 1.052 Vibration 26 0.765 1.474 0.969 Vibration 27 0.770 1.461 0.947 Vibration 28 0.774 1.450 0.929 Vibration 29 0.808 1.364 0.800 Vibration 30 0.809 1.361 0.796 Vibration 31 0.817 1.341 0.769 Vibration 32 0.840 1.286 0.700 Vibration 33 0.852 1.258 0.667 Vibration 34 0.893 1.166 0.570 Vibration 35 0.898 1.155 0.559 Vibration 36 0.912 1.125 0.530 Vibration 37 0.920 1.109 0.516 Vibration 38 0.930 1.089 0.498 Vibration 39 0.935 1.078 0.488 Vibration 40 0.944 1.060 0.473 Vibration 41 0.957 1.034 0.451 Q Log10(Q) Ln(Q) Total Bot 0.182805-112 -112.738012 -259.588866 Total V=0 0.469063D+27 26.671231 61.412780 Vib (Bot) 0.202696-128 -128.693154 -296.326937 Vib (Bot) 1 0.122468D+02 1.088022 2.505263 Vib (Bot) 2 0.819112D+01 0.913344 2.103051 Vib (Bot) 3 0.621529D+01 0.793461 1.827012 Vib (Bot) 4 0.569507D+01 0.755499 1.739601 Vib (Bot) 5 0.468160D+01 0.670394 1.543639 Vib (Bot) 6 0.406436D+01 0.608992 1.402257 Vib (Bot) 7 0.337986D+01 0.528899 1.217834 Vib (Bot) 8 0.270965D+01 0.432913 0.996819 Vib (Bot) 9 0.234180D+01 0.369550 0.850920 Vib (Bot) 10 0.195317D+01 0.290739 0.669452 Vib (Bot) 11 0.157715D+01 0.197872 0.455617 Vib (Bot) 12 0.146068D+01 0.164556 0.378904 Vib (Bot) 13 0.128272D+01 0.108130 0.248980 Vib (Bot) 14 0.124182D+01 0.094057 0.216575 Vib (Bot) 15 0.112098D+01 0.049599 0.114207 Vib (Bot) 16 0.103985D+01 0.016969 0.039072 Vib (Bot) 17 0.871742D+00 -0.059612 -0.137261 Vib (Bot) 18 0.770976D+00 -0.112959 -0.260098 Vib (Bot) 19 0.695518D+00 -0.157692 -0.363099 Vib (Bot) 20 0.675262D+00 -0.170528 -0.392654 Vib (Bot) 21 0.652547D+00 -0.185388 -0.426872 Vib (Bot) 22 0.595634D+00 -0.225020 -0.518128 Vib (Bot) 23 0.542171D+00 -0.265863 -0.612173 Vib (Bot) 24 0.515968D+00 -0.287378 -0.661711 Vib (Bot) 25 0.481086D+00 -0.317777 -0.731708 Vib (Bot) 26 0.447958D+00 -0.348762 -0.803055 Vib (Bot) 27 0.439362D+00 -0.357178 -0.822433 Vib (Bot) 28 0.432585D+00 -0.363929 -0.837977 Vib (Bot) 29 0.382507D+00 -0.417360 -0.961007 Vib (Bot) 30 0.381016D+00 -0.419056 -0.964913 Vib (Bot) 31 0.371047D+00 -0.430571 -0.991427 Vib (Bot) 32 0.344649D+00 -0.462624 -1.065230 Vib (Bot) 33 0.332197D+00 -0.478604 -1.102026 Vib (Bot) 34 0.295221D+00 -0.529853 -1.220031 Vib (Bot) 35 0.291049D+00 -0.536033 -1.234262 Vib (Bot) 36 0.280031D+00 -0.552795 -1.272856 Vib (Bot) 37 0.274515D+00 -0.561434 -1.292749 Vib (Bot) 38 0.267482D+00 -0.572706 -1.318703 Vib (Bot) 39 0.263787D+00 -0.578747 -1.332614 Vib (Bot) 40 0.257928D+00 -0.588501 -1.355075 Vib (Bot) 41 0.249502D+00 -0.602926 -1.388289 Vib (V=0) 0.520103D+11 10.716089 24.674708 Vib (V=0) 1 0.127570D+02 1.105748 2.546078 Vib (V=0) 2 0.870637D+01 0.939837 2.164055 Vib (V=0) 3 0.673537D+01 0.828361 1.907373 Vib (V=0) 4 0.621698D+01 0.793579 1.827284 Vib (V=0) 5 0.520822D+01 0.716690 1.650239 Vib (V=0) 6 0.459500D+01 0.662286 1.524969 Vib (V=0) 7 0.391664D+01 0.592914 1.365235 Vib (V=0) 8 0.325539D+01 0.512604 1.180313 Vib (V=0) 9 0.289458D+01 0.461586 1.062841 Vib (V=0) 10 0.251615D+01 0.400736 0.922730 Vib (V=0) 11 0.215451D+01 0.333348 0.767562 Vib (V=0) 12 0.204389D+01 0.310457 0.714854 Vib (V=0) 13 0.187672D+01 0.273400 0.629526 Vib (V=0) 14 0.183870D+01 0.264510 0.609057 Vib (V=0) 15 0.172744D+01 0.237403 0.546640 Vib (V=0) 16 0.165381D+01 0.218486 0.503082 Vib (V=0) 17 0.150496D+01 0.177524 0.408763 Vib (V=0) 18 0.141891D+01 0.151956 0.349892 Vib (V=0) 19 0.135659D+01 0.132448 0.304973 Vib (V=0) 20 0.134023D+01 0.127178 0.292838 Vib (V=0) 21 0.132208D+01 0.121258 0.279207 Vib (V=0) 22 0.127768D+01 0.106421 0.245043 Vib (V=0) 23 0.123753D+01 0.092556 0.213117 Vib (V=0) 24 0.121849D+01 0.085821 0.197609 Vib (V=0) 25 0.119386D+01 0.076954 0.177193 Vib (V=0) 26 0.117132D+01 0.068675 0.158129 Vib (V=0) 27 0.116561D+01 0.066554 0.153246 Vib (V=0) 28 0.116116D+01 0.064891 0.149417 Vib (V=0) 29 0.112953D+01 0.052899 0.121804 Vib (V=0) 30 0.112863D+01 0.052551 0.121003 Vib (V=0) 31 0.112264D+01 0.050239 0.115680 Vib (V=0) 32 0.110727D+01 0.044255 0.101902 Vib (V=0) 33 0.110030D+01 0.041509 0.095579 Vib (V=0) 34 0.108065D+01 0.033685 0.077564 Vib (V=0) 35 0.107854D+01 0.032837 0.075609 Vib (V=0) 36 0.107308D+01 0.030631 0.070530 Vib (V=0) 37 0.107040D+01 0.029547 0.068034 Vib (V=0) 38 0.106705D+01 0.028185 0.064899 Vib (V=0) 39 0.106532D+01 0.027479 0.063273 Vib (V=0) 40 0.106261D+01 0.026373 0.060726 Vib (V=0) 41 0.105879D+01 0.024812 0.057131 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.265546D+08 7.424140 17.094713 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001580 0.000000151 0.000000411 2 9 0.000001999 0.000000096 -0.000000734 3 9 0.000002197 -0.000000755 -0.000000239 4 8 -0.000000255 -0.000000583 0.000000465 5 1 -0.000000341 -0.000000043 0.000000149 6 7 0.000001149 -0.000002543 0.000001279 7 7 0.000001976 -0.000002272 0.000000857 8 7 0.000000989 -0.000002012 0.000000965 9 7 -0.000000603 0.000000566 -0.000000174 10 7 -0.000002496 0.000002867 -0.000001040 11 6 0.000001857 -0.000002562 0.000001029 12 6 0.000000572 -0.000002157 0.000001231 13 6 0.000000694 -0.000001553 0.000000783 14 6 0.000000478 -0.000000629 0.000000244 15 6 0.000001333 -0.000000453 -0.000000167 16 6 0.000001287 -0.000000231 -0.000000281 17 6 0.000002057 -0.000000079 -0.000000613 18 6 0.000002849 -0.000000136 -0.000000880 19 6 0.000002890 -0.000000322 -0.000000753 20 6 0.000002145 -0.000000491 -0.000000388 21 6 0.000000304 -0.000000197 0.000000044 22 6 -0.000000492 0.000000185 0.000000051 23 6 -0.000002053 0.000000656 0.000000256 24 6 -0.000001465 0.000000843 -0.000000066 25 6 -0.000001693 0.000001271 -0.000000265 26 6 -0.000002584 0.000001521 -0.000000122 27 6 -0.000002793 0.000001930 -0.000000330 28 6 -0.000002109 0.000002102 -0.000000665 29 6 -0.000001215 0.000001850 -0.000000799 30 6 -0.000001013 0.000001446 -0.000000601 31 6 -0.000002321 0.000002521 -0.000000872 32 1 0.000002545 -0.000002850 0.000001008 33 1 -0.000000145 -0.000001999 0.000001351 34 1 0.000000681 -0.000000204 -0.000000090 35 1 0.000003426 0.000000044 -0.000001167 36 1 0.000000858 -0.000000150 -0.000000195 37 1 -0.000002787 0.000000828 0.000000393 38 1 -0.000003121 0.000001398 0.000000129 39 1 -0.000003483 0.000002128 -0.000000228 40 1 -0.000000687 0.000001977 -0.000001063 41 1 -0.000000324 0.000001243 -0.000000702 42 1 0.000001196 -0.000001680 0.000000694 43 1 0.000000076 -0.000001721 0.000001093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003483 RMS 0.000001424 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000033 RMS 0.000000006 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 --- 0.00257 0.00451 0.00476 0.00630 0.00770 Eigenvalues --- 0.00897 0.01252 0.01296 0.01450 0.01521 Eigenvalues --- 0.01529 0.01713 0.01755 0.01800 0.01874 Eigenvalues --- 0.02018 0.02057 0.02223 0.02253 0.02293 Eigenvalues --- 0.02377 0.02518 0.02571 0.02656 0.02681 Eigenvalues --- 0.02757 0.02833 0.02964 0.03185 0.03438 Eigenvalues --- 0.03651 0.04125 0.04388 0.04560 0.05238 Eigenvalues --- 0.05738 0.05760 0.06158 0.06595 0.07106 Eigenvalues --- 0.07728 0.07947 0.08081 0.09621 0.10565 Eigenvalues --- 0.10601 0.10835 0.10957 0.11188 0.11484 Eigenvalues --- 0.11615 0.11735 0.11797 0.12585 0.12853 Eigenvalues --- 0.12990 0.15033 0.15298 0.15688 0.16609 Eigenvalues --- 0.17364 0.17701 0.17780 0.17995 0.19175 Eigenvalues --- 0.19357 0.19644 0.20262 0.20889 0.21737 Eigenvalues --- 0.22429 0.23178 0.23352 0.23607 0.25901 Eigenvalues --- 0.26255 0.28126 0.28510 0.29397 0.29767 Eigenvalues --- 0.30580 0.31429 0.32555 0.34399 0.34551 Eigenvalues --- 0.34998 0.35222 0.35580 0.36237 0.36366 Eigenvalues --- 0.36388 0.36634 0.36836 0.36996 0.37102 Eigenvalues --- 0.37195 0.37456 0.37545 0.37874 0.38332 Eigenvalues --- 0.38960 0.39002 0.40015 0.41142 0.41654 Eigenvalues --- 0.43044 0.43304 0.44468 0.45917 0.46070 Eigenvalues --- 0.46622 0.46969 0.47779 0.49010 0.50903 Eigenvalues --- 0.51534 0.51799 0.52345 0.52544 0.53230 Eigenvalues --- 0.57357 0.60607 1.20435 Angle between quadratic step and forces= 90.00 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 3.37592 0.00000 0.00000 0.00000 0.00000 3.37592 R2 3.19162 0.00000 0.00000 -0.00000 -0.00000 3.19162 R3 2.55286 0.00000 0.00000 0.00000 0.00000 2.55286 R4 2.59582 0.00000 0.00000 0.00000 0.00000 2.59582 R5 1.82747 -0.00000 0.00000 -0.00000 -0.00000 1.82747 R6 2.67647 0.00000 0.00000 0.00000 0.00000 2.67647 R7 2.57144 0.00000 0.00000 0.00000 0.00000 2.57144 R8 2.49920 0.00000 0.00000 0.00000 0.00000 2.49920 R9 2.57350 -0.00000 0.00000 -0.00000 -0.00000 2.57350 R10 2.50388 -0.00000 0.00000 -0.00000 -0.00000 2.50388 R11 2.55146 -0.00000 0.00000 -0.00000 -0.00000 2.55146 R12 2.72711 -0.00000 0.00000 -0.00000 -0.00000 2.72711 R13 2.54033 -0.00000 0.00000 0.00000 0.00000 2.54033 R14 2.53719 0.00000 0.00000 -0.00000 -0.00000 2.53719 R15 2.20885 -0.00000 0.00000 -0.00000 -0.00000 2.20885 R16 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R17 2.04127 -0.00000 0.00000 -0.00000 -0.00000 2.04127 R18 2.93083 0.00000 0.00000 0.00000 0.00000 2.93083 R19 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R20 2.06502 -0.00000 0.00000 -0.00000 -0.00000 2.06502 R21 2.94892 -0.00000 0.00000 -0.00000 -0.00000 2.94892 R22 2.79117 0.00000 0.00000 0.00000 0.00000 2.79117 R23 2.63835 -0.00000 0.00000 -0.00000 -0.00000 2.63835 R24 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R25 2.62337 -0.00000 0.00000 -0.00000 -0.00000 2.62337 R26 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R27 2.63840 -0.00000 0.00000 -0.00000 -0.00000 2.63840 R28 2.60857 0.00000 0.00000 0.00000 0.00000 2.60857 R29 2.05827 -0.00000 0.00000 -0.00000 -0.00000 2.05827 R30 2.58780 0.00000 0.00000 0.00000 0.00000 2.58780 R31 2.60781 -0.00000 0.00000 -0.00000 -0.00000 2.60781 R32 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R33 2.65165 0.00000 0.00000 0.00000 0.00000 2.65165 R34 2.04394 0.00000 0.00000 0.00000 0.00000 2.04394 R35 2.76895 0.00000 0.00000 0.00000 0.00000 2.76895 R36 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R37 2.65208 0.00000 0.00000 0.00000 0.00000 2.65208 R38 2.61658 -0.00000 0.00000 -0.00000 -0.00000 2.61658 R39 2.05041 -0.00000 0.00000 -0.00000 -0.00000 2.05041 R40 2.65208 0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R42 2.65338 -0.00000 0.00000 -0.00000 -0.00000 2.65338 R43 2.69215 -0.00000 0.00000 -0.00000 -0.00000 2.69215 R44 2.61505 -0.00000 0.00000 -0.00000 -0.00000 2.61505 R45 2.04960 -0.00000 0.00000 -0.00000 -0.00000 2.04960 R46 2.04922 -0.00000 0.00000 -0.00000 -0.00000 2.04922 A1 1.54884 -0.00000 0.00000 -0.00000 -0.00000 1.54884 A2 1.89631 0.00000 0.00000 -0.00000 -0.00000 1.89631 A3 1.78270 -0.00000 0.00000 -0.00000 -0.00000 1.78270 A4 1.77507 0.00000 0.00000 0.00000 0.00000 1.77507 A5 1.91582 0.00000 0.00000 -0.00000 -0.00000 1.91582 A6 2.10592 -0.00000 0.00000 -0.00000 -0.00000 2.10592 A7 2.25373 0.00000 0.00000 0.00000 0.00000 2.25373 A8 1.95265 -0.00000 0.00000 0.00000 0.00000 1.95265 A9 2.02156 -0.00000 0.00000 -0.00000 -0.00000 2.02156 A10 2.14703 -0.00000 0.00000 -0.00000 -0.00000 2.14703 A11 2.11454 0.00000 0.00000 0.00000 0.00000 2.11454 A12 1.92951 0.00000 0.00000 0.00000 0.00000 1.92951 A13 2.21876 -0.00000 0.00000 -0.00000 -0.00000 2.21876 A14 2.13492 0.00000 0.00000 0.00000 0.00000 2.13492 A15 1.94361 0.00000 0.00000 0.00000 0.00000 1.94361 A16 1.88175 -0.00000 0.00000 -0.00000 -0.00000 1.88175 A17 1.91140 -0.00000 0.00000 0.00000 0.00000 1.91140 A18 1.92821 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A19 1.88674 -0.00000 0.00000 0.00000 0.00000 1.88674 A20 1.91213 0.00000 0.00000 0.00000 0.00000 1.91213 A21 1.81919 0.00000 0.00000 -0.00000 -0.00000 1.81919 A22 1.94315 0.00000 0.00000 0.00000 0.00000 1.94315 A23 1.95902 -0.00000 0.00000 -0.00000 -0.00000 1.95902 A24 1.89905 -0.00000 0.00000 0.00000 0.00000 1.89905 A25 1.93089 -0.00000 0.00000 -0.00000 -0.00000 1.93089 A26 1.91033 0.00000 0.00000 0.00000 0.00000 1.91033 A27 2.08982 0.00000 0.00000 0.00000 0.00000 2.08982 A28 2.12207 0.00000 0.00000 -0.00000 -0.00000 2.12207 A29 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 A30 2.07741 0.00000 0.00000 -0.00000 -0.00000 2.07741 A31 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A32 2.07953 0.00000 0.00000 0.00000 0.00000 2.07953 A33 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 A34 2.08695 -0.00000 0.00000 -0.00000 -0.00000 2.08695 A35 2.12909 0.00000 0.00000 0.00000 0.00000 2.12909 A36 2.06327 0.00000 0.00000 -0.00000 -0.00000 2.06327 A37 2.06993 0.00000 0.00000 0.00000 0.00000 2.06993 A38 2.14932 -0.00000 0.00000 -0.00000 -0.00000 2.14932 A39 2.09897 -0.00000 0.00000 -0.00000 -0.00000 2.09897 A40 2.05433 0.00000 0.00000 -0.00000 -0.00000 2.05433 A41 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A42 2.13073 0.00000 0.00000 0.00000 0.00000 2.13073 A43 2.23313 -0.00000 0.00000 -0.00000 -0.00000 2.23313 A44 2.04276 0.00000 0.00000 0.00000 0.00000 2.04276 A45 2.00704 0.00000 0.00000 0.00000 0.00000 2.00704 A46 1.96753 0.00000 0.00000 -0.00000 -0.00000 1.96753 A47 2.18605 -0.00000 0.00000 0.00000 0.00000 2.18605 A48 2.12814 0.00000 0.00000 -0.00000 -0.00000 2.12814 A49 1.95272 -0.00000 0.00000 -0.00000 -0.00000 1.95272 A50 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A51 2.23219 -0.00000 0.00000 -0.00000 -0.00000 2.23219 A52 2.00284 -0.00000 0.00000 -0.00000 -0.00000 2.00284 A53 2.09918 0.00000 0.00000 0.00000 0.00000 2.09918 A54 2.18114 -0.00000 0.00000 -0.00000 -0.00000 2.18114 A55 2.11974 0.00000 0.00000 0.00000 0.00000 2.11974 A56 2.08572 0.00000 0.00000 -0.00000 -0.00000 2.08572 A57 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A58 2.10703 0.00000 0.00000 0.00000 0.00000 2.10703 A59 2.10379 -0.00000 0.00000 -0.00000 -0.00000 2.10379 A60 2.07235 0.00000 0.00000 0.00000 0.00000 2.07235 A61 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A62 2.10071 -0.00000 0.00000 -0.00000 -0.00000 2.10071 A63 2.09204 0.00000 0.00000 0.00000 0.00000 2.09204 A64 2.09360 0.00000 0.00000 0.00000 0.00000 2.09360 A65 2.09394 -0.00000 0.00000 -0.00000 -0.00000 2.09394 A66 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A67 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A68 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A69 2.10176 -0.00000 0.00000 -0.00000 -0.00000 2.10176 A70 2.10735 -0.00000 0.00000 -0.00000 -0.00000 2.10735 A71 2.07642 0.00000 0.00000 0.00000 0.00000 2.07642 A72 2.09941 0.00000 0.00000 0.00000 0.00000 2.09941 A73 3.14165 0.00000 0.00000 0.00000 0.00000 3.14165 A74 3.14176 -0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 -0.01464 -0.00000 0.00000 -0.00000 -0.00000 -0.01464 D2 3.06950 -0.00000 0.00000 -0.00000 -0.00000 3.06950 D3 0.00537 0.00000 0.00000 0.00000 0.00000 0.00537 D4 3.13758 0.00000 0.00000 0.00000 0.00000 3.13758 D5 -2.98237 -0.00000 0.00000 -0.00000 -0.00000 -2.98237 D6 -0.93793 -0.00000 0.00000 -0.00000 -0.00000 -0.93793 D7 1.21048 0.00000 0.00000 -0.00000 -0.00000 1.21048 D8 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D9 3.13434 -0.00000 0.00000 -0.00000 -0.00000 3.13434 D10 -0.01168 -0.00000 0.00000 -0.00000 -0.00000 -0.01168 D11 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D12 -0.01326 0.00000 0.00000 0.00000 0.00000 -0.01326 D13 -3.03336 0.00000 0.00000 0.00000 0.00000 -3.03336 D14 0.00624 -0.00000 0.00000 -0.00000 -0.00000 0.00624 D15 -3.12512 -0.00000 0.00000 -0.00000 -0.00000 -3.12512 D16 0.01659 -0.00000 0.00000 -0.00000 -0.00000 0.01659 D17 -3.12867 -0.00000 0.00000 -0.00000 -0.00000 -3.12867 D18 3.02339 -0.00000 0.00000 -0.00000 -0.00000 3.02339 D19 -0.12187 -0.00000 0.00000 -0.00000 -0.00000 -0.12187 D20 1.72678 0.00000 0.00000 0.00000 0.00000 1.72679 D21 -0.39119 0.00000 0.00000 0.00000 0.00000 -0.39119 D22 -2.47056 0.00000 0.00000 0.00000 0.00000 -2.47056 D23 -1.26726 -0.00000 0.00000 0.00000 0.00000 -1.26726 D24 2.89796 -0.00000 0.00000 0.00000 0.00000 2.89796 D25 0.81859 0.00000 0.00000 0.00000 0.00000 0.81859 D26 0.02003 0.00000 0.00000 0.00000 0.00000 0.02003 D27 -3.06628 0.00000 0.00000 -0.00000 -0.00000 -3.06628 D28 -0.01622 0.00000 0.00000 -0.00000 -0.00000 -0.01622 D29 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D30 1.18760 0.00000 0.00000 0.00000 0.00000 1.18760 D31 -0.88714 0.00000 0.00000 0.00000 0.00000 -0.88714 D32 -2.98636 -0.00000 0.00000 0.00000 0.00000 -2.98636 D33 -3.00493 0.00000 0.00000 0.00000 0.00000 -3.00493 D34 1.20351 0.00000 0.00000 0.00000 0.00000 1.20351 D35 -0.89570 -0.00000 0.00000 0.00000 0.00000 -0.89570 D36 -0.91284 0.00000 0.00000 0.00000 0.00000 -0.91284 D37 -2.98758 0.00000 0.00000 0.00000 0.00000 -2.98757 D38 1.19639 -0.00000 0.00000 0.00000 0.00000 1.19639 D39 -0.08376 -0.00000 0.00000 -0.00000 -0.00000 -0.08376 D40 -3.10291 -0.00000 0.00000 -0.00000 -0.00000 -3.10291 D41 1.91151 0.00000 0.00000 -0.00000 -0.00000 1.91151 D42 -1.10764 0.00000 0.00000 -0.00000 -0.00000 -1.10764 D43 -2.25979 0.00000 0.00000 -0.00000 -0.00000 -2.25979 D44 1.00425 0.00000 0.00000 -0.00000 -0.00000 1.00425 D45 0.20837 -0.00000 0.00000 0.00000 0.00000 0.20837 D46 -2.95882 -0.00000 0.00000 0.00000 0.00000 -2.95882 D47 -1.81558 0.00000 0.00000 0.00000 0.00000 -1.81558 D48 1.30042 0.00000 0.00000 0.00000 0.00000 1.30042 D49 2.37514 -0.00000 0.00000 0.00000 0.00000 2.37514 D50 -0.79205 -0.00000 0.00000 0.00000 0.00000 -0.79205 D51 -3.04071 -0.00000 0.00000 0.00000 0.00000 -3.04071 D52 0.04472 -0.00000 0.00000 0.00000 0.00000 0.04472 D53 -0.01759 0.00000 0.00000 0.00000 0.00000 -0.01759 D54 3.06785 0.00000 0.00000 0.00000 0.00000 3.06785 D55 -0.01078 0.00000 0.00000 -0.00000 -0.00000 -0.01078 D56 3.06894 -0.00000 0.00000 -0.00000 -0.00000 3.06894 D57 -3.03161 0.00000 0.00000 -0.00000 -0.00000 -3.03161 D58 0.04811 -0.00000 0.00000 -0.00000 -0.00000 0.04811 D59 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D60 -0.03618 0.00000 0.00000 0.00000 0.00000 -0.03618 D61 0.05645 0.00000 0.00000 -0.00000 -0.00000 0.05645 D62 -3.12310 0.00000 0.00000 0.00000 0.00000 -3.12310 D63 -3.12001 -0.00000 0.00000 -0.00000 -0.00000 -3.12001 D64 0.05941 -0.00000 0.00000 -0.00000 -0.00000 0.05941 D65 0.05997 -0.00000 0.00000 -0.00000 -0.00000 0.05997 D66 -3.04379 -0.00000 0.00000 -0.00000 -0.00000 -3.04379 D67 -0.02935 0.00000 0.00000 0.00000 0.00000 -0.02935 D68 3.07257 0.00000 0.00000 0.00000 0.00000 3.07257 D69 3.05396 -0.00000 0.00000 0.00000 0.00000 3.05396 D70 -0.02431 0.00000 0.00000 0.00000 0.00000 -0.02431 D71 0.03398 -0.00000 0.00000 -0.00000 -0.00000 0.03398 D72 3.11313 -0.00000 0.00000 -0.00000 -0.00000 3.11312 D73 -3.08245 -0.00000 0.00000 -0.00000 -0.00000 -3.08245 D74 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00331 D75 0.00484 -0.00000 0.00000 -0.00000 -0.00000 0.00484 D76 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D77 -3.12646 -0.00000 0.00000 -0.00000 -0.00000 -3.12646 D78 0.00882 0.00000 0.00000 0.00000 0.00000 0.00882 D79 -3.08499 0.00000 0.00000 -0.00000 -0.00000 -3.08499 D80 0.05362 0.00000 0.00000 -0.00000 -0.00000 0.05361 D81 0.06324 -0.00000 0.00000 -0.00000 -0.00000 0.06324 D82 -3.08134 -0.00000 0.00000 -0.00000 -0.00000 -3.08134 D83 3.14025 0.00000 0.00000 -0.00000 -0.00000 3.14025 D84 0.00436 -0.00000 0.00000 -0.00000 -0.00000 0.00436 D85 0.00164 0.00000 0.00000 -0.00000 -0.00000 0.00164 D86 -3.13426 -0.00000 0.00000 -0.00000 -0.00000 -3.13426 D87 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D88 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D89 -0.00174 -0.00000 0.00000 0.00000 0.00000 -0.00174 D90 3.14023 -0.00000 0.00000 0.00000 0.00000 3.14023 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D93 3.13536 0.00000 0.00000 0.00000 0.00000 3.13536 D94 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D95 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D97 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D99 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D100 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D101 3.14038 0.00000 0.00000 0.00000 0.00000 3.14038 D102 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D103 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D104 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D105 -3.14077 0.00000 0.00000 -0.00000 -0.00000 -3.14077 D106 0.00044 0.00000 0.00000 -0.00000 -0.00000 0.00044 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=-5.733341D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7865 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6889 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3509 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3737 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9671 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4163 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3607 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3225 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3618 -DE/DX = 0.0 ! ! R10 R(7,11) 1.325 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3502 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4431 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3443 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3426 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1689 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0814 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0802 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5509 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0883 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0928 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5605 -DE/DX = 0.0 ! ! R22 R(14,21) 1.477 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3962 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3944 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3882 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0832 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3962 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3804 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0892 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3694 -DE/DX = 0.0 ! ! R31 R(21,22) 1.38 -DE/DX = 0.0 ! ! R32 R(21,36) 1.085 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4032 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0816 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4653 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4028 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4034 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3846 -DE/DX = 0.0 ! ! R39 R(26,38) 1.085 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4034 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0843 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4041 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4246 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3838 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0846 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0844 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.7422 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.6505 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.141 -DE/DX = 0.0 ! ! A4 A(8,7,11) 101.7038 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7681 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.6605 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.1293 -DE/DX = 0.0 ! ! A8 A(22,9,24) 111.8785 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.8267 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.016 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.1545 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.5526 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.1253 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.3217 -DE/DX = 0.0 ! ! A15 A(8,13,14) 111.3609 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.8162 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.515 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.4784 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.102 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.5568 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.2317 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.3345 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.2437 -DE/DX = 0.0 ! ! A24 A(13,14,15) 108.8077 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.6318 -DE/DX = 0.0 ! ! A26 A(15,14,21) 109.4537 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.7381 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.5854 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.3154 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.0267 -DE/DX = 0.0 ! ! A31 A(15,16,34) 121.7481 -DE/DX = 0.0 ! ! A32 A(17,16,34) 119.1482 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.4037 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.5732 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.9877 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.2168 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.5983 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.147 -DE/DX = 0.0 ! ! A39 A(18,19,20) 120.2619 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.7044 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.1188 -DE/DX = 0.0 ! ! A42 A(15,20,19) 122.0817 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.949 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0415 -DE/DX = 0.0 ! ! A45 A(22,21,36) 114.9949 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7313 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.2512 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.9335 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.8826 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.22 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.8949 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.7545 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.2741 -DE/DX = 0.0 ! ! A54 A(23,24,25) 124.9704 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.4519 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.5029 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.045 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.7238 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.5385 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.737 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7729 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.362 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.865 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.9545 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9739 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.0716 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.7614 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.8164 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4222 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7424 -DE/DX = 0.0 ! ! A71 A(25,30,41) 118.9701 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2875 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.003 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 180.0098 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.8387 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 175.8692 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.3079 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7698 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -170.8774 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -53.7397 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 69.3556 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1823 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.5844 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.669 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.5534 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.7595 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -173.799 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3578 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.0564 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.9503 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.2595 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 173.2274 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -6.9824 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 98.9375 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -22.4133 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -141.5525 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -72.6085 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 166.0407 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 46.9015 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 1.1477 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -175.6846 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.9296 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.4135 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 68.0444 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -50.8294 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -171.1058 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -172.1699 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 68.9563 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -51.3201 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -52.3017 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -171.1754 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 68.5482 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -4.7991 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -177.7834 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 109.5213 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.463 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -129.4767 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.539 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 11.9385 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -169.5281 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -104.0249 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 74.5084 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 136.0855 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -45.3811 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -174.2201 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) 2.5624 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.0077 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.7748 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) -0.6179 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 175.8375 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.6986 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 2.7567 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.8983 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.0732 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.2344 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -178.9405 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.7635 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 3.404 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 3.4362 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -174.3963 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.6818 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 176.0452 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.979 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.3928 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 1.9471 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) 178.3689 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.6116 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) -0.1898 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2775 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.9159 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.1332 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.5052 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -176.7567 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 3.0719 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.6235 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.5479 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) 179.9233 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.2497 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.094 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.5797 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) -179.9323 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.0894 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.0996 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9221 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0365 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.918 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.643 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2385 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0169 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.9362 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8652 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.0541 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0114 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9884 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9306 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0692 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0475 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) -179.9745 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9527 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0253 -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 0.439426D+01 0.111691D+02 0.372561D+02 x -0.277139D-02 -0.704418D-02 -0.234968D-01 y -0.365485D+01 -0.928971D+01 -0.309871D+02 z 0.243958D+01 0.620079D+01 0.206836D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.640495D+03 0.949116D+02 0.105603D+03 aniso 0.995622D+03 0.147536D+03 0.164156D+03 xx 0.209096D+03 0.309848D+02 0.344752D+02 yx -0.513944D+02 -0.761586D+01 -0.847379D+01 yy 0.507216D+03 0.751617D+02 0.836286D+02 zx -0.113376D+02 -0.168005D+01 -0.186931D+01 zy -0.257459D+03 -0.381515D+02 -0.424493D+02 zz 0.120517D+04 0.178588D+03 0.198706D+03 ---------------------------------------------------------------------- Dipole orientation: 16 4.11673728 17.83975442 -0.26611554 9 0.07123141 9.41181546 -10.45793356 9 5.34488977 18.24903395 -10.92210177 8 4.85688288 14.16625613 -4.03194485 1 3.06267052 13.96758813 -3.74740191 7 9.34560086 9.06529682 -7.96720619 7 9.06708585 12.75888645 -10.15159355 7 8.77041495 13.16246855 -7.62730679 7 3.35557907 21.92782702 -2.94680495 7 0.17143867 34.81735699 2.57164123 6 9.41198586 10.28019333 -10.23258538 6 8.91993939 10.94432866 -6.37533267 6 8.08776713 15.62849950 -6.68399870 6 5.21641747 15.79917509 -6.12186842 6 3.72709832 14.85862777 -8.48690727 6 2.43853988 12.55828243 -8.39246540 6 1.31525932 11.63785770 -10.57721978 6 1.36616107 12.98107457 -12.84753915 6 2.69382964 15.22521999 -12.92335832 6 3.86481181 16.12022320 -10.79627576 6 4.48160809 18.42962034 -5.54616023 6 3.94683974 19.47200769 -3.21632476 6 3.42073574 20.58203949 1.21101073 6 3.08024786 22.57190474 -0.50822154 6 2.45701517 25.17918012 0.18515738 6 2.28329244 25.93226591 2.72090461 6 1.69530681 28.40464245 3.34387609 6 1.26884883 30.18131237 1.42161023 6 1.44015932 29.44748009 -1.12251437 6 2.02931030 26.97129982 -1.72243461 6 0.66587492 32.72786657 2.05339195 1 9.74198735 9.31600079 -12.00393833 1 8.71425559 10.81914781 -4.34831043 1 2.37506332 11.42852887 -6.68669394 1 0.30451957 12.24679503 -14.45072778 1 4.38116355 19.73587820 -7.12336592 1 3.26992412 20.64362645 3.24844856 1 2.61765665 24.58763528 4.23231734 1 1.56636462 28.97530255 5.30768110 1 1.11010705 30.82410418 -2.60468634 1 2.16656464 26.38721427 -3.68185317 1 8.62692700 17.01633170 -8.10276806 1 9.10861212 16.00236728 -4.92832567 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.439426D+01 0.111691D+02 0.372561D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.439426D+01 0.111691D+02 0.372561D+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 0.640495D+03 0.949116D+02 0.105603D+03 aniso 0.995622D+03 0.147536D+03 0.164156D+03 xx 0.209117D+03 0.309879D+02 0.344787D+02 yx -0.375139D+02 -0.555899D+01 -0.618521D+01 yy 0.752309D+03 0.111481D+03 0.124039D+03 zx 0.370678D+02 0.549288D+01 0.611165D+01 zy 0.421051D+03 0.623933D+02 0.694219D+02 zz 0.960061D+03 0.142266D+03 0.158293D+03 ---------------------------------------------------------------------- 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,2.1753875533,5.357456347 7,7.7750860687\F,0.0395043693,7.3679422745,1.0700995528\F,2.8287810174 ,10.1675457553,4.8250592479\O,2.5689681518,5.9355747709,5.0521531748\H ,1.6194525996,5.752292017,5.0477083136\N,4.9465186549,6.1682293807,1.6 524196957\N,4.7992046471,8.2148272975,2.6362618628\N,4.6412987058,7.22 24209704,3.5553922685\N,1.7727650581,7.7384735654,8.7865863876\N,0.083 6485223,9.0969422628,16.0798914668\C,4.9821872817,7.5222084817,1.52162 41518\C,4.7204016958,6.019699416,2.9469739844\C,4.2793021406,7.5318448 945,4.9176802519\C,2.7596316513,7.3350864743,5.1569879422\C,1.97247529 94,8.099968375,4.0477092369\C,1.2909787822,7.3828226986,3.0625632863\C ,0.6974579018,8.0742015642,2.0152283642\C,0.7249118893,9.4680564606,1. 9394545365\C,1.4271084051,10.1604879208,2.9053490908\C,2.0458956723,9. 4870154298,3.9245678921\C,2.3701257199,7.8546157033,6.4836274007\C,2.0 861749452,7.1355084567,7.6267116523\C,1.8060970399,5.5130903148,9.4157 866579\C,1.6261372669,6.8544386106,9.7863959508\C,1.2956400226,7.31534 99925,11.1374447481\C,1.2027292274,6.4205567543,12.213811769\C,0.89093 15,6.8728192494,13.4848139945\C,0.6655841347,8.2409112556,13.701911621 6\C,0.757217792,9.1450485049,12.631556777\C,1.0696251821,8.6815226765, 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Elapsed time: 0 days 0 hours 48 minutes 4.4 seconds. File lengths (MBytes): RWF= 1416 Int= 0 D2E= 0 Chk= 38 Scr= 1 Normal termination of Gaussian 16 at Fri Feb 24 17:52:48 2023.