Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_M06L_methanol.com Output=isavuconazole_2113413_M06L_methanol.log Initial command: /opt/g16/l1.exe "/tmp/Gau-23565.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= 23567. 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=methanol) ---------------------------------------------------------------------- 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=3,74=-53,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=3/2; 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=3,74=-53,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=3/2; 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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 1 forward-backward iterations Restarting incremental Fock formation. Error on total polarization charges = 0.00972 SCF Done: E(RM06L) = -1754.61626649 A.U. after 24 cycles NFock= 24 Conv=0.36D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.60260 -24.53275 -24.53240 -19.02620 -14.28572 Alpha occ. eigenvalues -- -14.22109 -14.21639 -14.20128 -14.19021 -10.17394 Alpha occ. eigenvalues -- -10.15624 -10.15395 -10.14755 -10.13631 -10.13230 Alpha occ. eigenvalues -- -10.12899 -10.12813 -10.12007 -10.11702 -10.11469 Alpha occ. eigenvalues -- -10.11256 -10.10672 -10.10066 -10.09770 -10.09699 Alpha occ. eigenvalues -- -10.09325 -10.08834 -10.07990 -10.07701 -10.05903 Alpha occ. eigenvalues -- -7.95543 -5.86685 -5.86271 -5.85914 -1.20736 Alpha occ. eigenvalues -- -1.20260 -1.05074 -1.03883 -0.95556 -0.88226 Alpha occ. eigenvalues -- -0.87716 -0.85016 -0.83943 -0.81751 -0.79787 Alpha occ. eigenvalues -- -0.79275 -0.77299 -0.74062 -0.73928 -0.71683 Alpha occ. eigenvalues -- -0.71166 -0.68395 -0.63814 -0.62455 -0.59949 Alpha occ. eigenvalues -- -0.59720 -0.58427 -0.57888 -0.56622 -0.55708 Alpha occ. eigenvalues -- -0.54167 -0.53111 -0.51544 -0.50744 -0.50364 Alpha occ. eigenvalues -- -0.49261 -0.47973 -0.46665 -0.46388 -0.45711 Alpha occ. eigenvalues -- -0.44349 -0.43522 -0.42777 -0.42485 -0.41990 Alpha occ. eigenvalues -- -0.41674 -0.40902 -0.40655 -0.40169 -0.39743 Alpha occ. eigenvalues -- -0.39319 -0.39019 -0.38547 -0.38091 -0.37917 Alpha occ. eigenvalues -- -0.37168 -0.35437 -0.35198 -0.33985 -0.33816 Alpha occ. eigenvalues -- -0.33611 -0.33485 -0.32785 -0.32084 -0.31204 Alpha occ. eigenvalues -- -0.30643 -0.29610 -0.29295 -0.28234 -0.27466 Alpha occ. eigenvalues -- -0.27093 -0.25784 -0.25524 -0.25005 -0.24191 Alpha occ. eigenvalues -- -0.23700 -0.21595 -0.17743 Alpha virt. eigenvalues -- -0.16656 -0.09636 -0.05118 -0.04209 -0.03120 Alpha virt. eigenvalues -- 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-0.000101 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000016 -0.000010 0.013846 4 O 0.000000 0.000000 0.002828 0.009049 -0.000000 0.002622 5 H 0.000000 0.000000 -0.000099 -0.001647 0.000000 0.000024 6 N 0.000000 -0.039696 -0.027774 0.000065 0.000000 -0.000000 7 N 0.000000 -0.046380 0.002754 -0.000051 -0.000002 -0.000005 8 N 0.000000 0.005024 -0.040052 0.000094 -0.000000 -0.000009 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000762 10 N 0.879195 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.404307 0.005890 -0.000028 0.000001 -0.000000 12 C 0.000000 0.006174 0.390111 0.000658 -0.000000 -0.000005 13 C 0.000000 -0.000125 0.002063 -0.000650 0.000001 -0.000518 14 C 0.000000 0.000001 -0.000146 -0.007208 0.000012 -0.025063 15 C -0.000000 -0.000006 0.000079 -0.039554 0.000611 -0.006799 16 C 0.000000 -0.000001 0.000024 0.364059 0.003822 -0.000191 17 C 0.000000 0.000005 -0.000001 -0.019717 -0.041469 0.000001 18 C 0.000000 0.000011 0.000000 0.004884 0.366903 -0.000010 19 C -0.000000 0.000003 0.000000 0.000173 -0.026655 0.000142 20 C 0.000000 0.000001 -0.000004 0.002548 0.001757 -0.000053 21 C -0.000000 -0.000000 0.000027 0.000415 0.000001 0.358807 22 C -0.000000 -0.000000 -0.000000 -0.000011 -0.000000 -0.030503 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 0.004678 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.039684 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.269921 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.039749 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004174 -0.000000 -0.000000 0.000000 -0.000000 -0.000004 31 C 4.649339 0.000000 -0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.497802 -0.000095 0.000000 0.000000 0.000000 33 H -0.000000 -0.000095 0.462160 0.000043 0.000000 -0.000001 34 H -0.000000 0.000000 0.000043 0.524338 -0.000138 -0.000023 35 H 0.000000 0.000000 0.000000 -0.000138 0.526626 0.000000 36 H 0.000000 0.000000 -0.000001 -0.000023 0.000000 0.477953 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 -0.003621 -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 -0.000100 -0.000004 -0.000000 -0.000001 43 H 0.000000 0.000005 0.000524 -0.000011 -0.000000 0.000102 37 38 39 40 41 42 1 S -0.027336 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 0.008868 4 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.002716 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 0.003162 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.031549 9 N 0.003459 -0.000009 0.000001 -0.000004 0.013955 0.000002 10 N 0.000000 -0.000000 0.000716 0.000692 -0.000000 0.000000 11 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000115 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 -0.032032 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.005403 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 0.000556 21 C -0.000073 0.000000 0.000000 -0.000000 -0.000020 -0.001362 22 C 0.002731 -0.000001 -0.000000 0.000000 -0.000277 0.000257 23 C 0.362706 0.003624 0.000003 0.000002 0.000497 0.000000 24 C -0.008965 -0.008004 -0.000142 -0.000128 -0.009044 0.000000 25 C -0.003277 -0.034726 0.001400 0.001547 -0.036250 0.000000 26 C 0.001510 0.371263 -0.023836 0.000430 0.003603 0.000000 27 C 0.000077 -0.025636 0.375761 0.003283 0.000458 -0.000000 28 C -0.000000 0.002333 -0.035861 -0.036623 0.002417 0.000000 29 C 0.000001 0.000542 0.003173 0.376202 -0.029865 -0.000000 30 C -0.000169 0.003676 0.000505 -0.024067 0.375679 0.000000 31 C 0.000000 -0.000168 -0.003416 -0.003621 -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 -0.000100 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 -0.000001 37 H 0.437399 0.000627 0.000001 0.000000 -0.000005 0.000000 38 H 0.000627 0.524929 -0.003640 0.000016 -0.000141 0.000000 39 H 0.000001 -0.003640 0.494735 -0.000135 0.000016 0.000000 40 H 0.000000 0.000016 -0.000135 0.496853 -0.003449 0.000000 41 H -0.000005 -0.000141 0.000016 -0.003449 0.503677 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.493538 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.017993 43 1 S 0.000665 2 F -0.000000 3 F 0.000123 4 O -0.001602 5 H -0.000182 6 N 0.000070 7 N 0.002555 8 N -0.035688 9 N -0.000019 10 N 0.000000 11 C -0.000255 12 C -0.001328 13 C 0.390492 14 C -0.039169 15 C 0.005308 16 C 0.000026 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000027 21 C -0.002766 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 0.000524 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 -0.017993 43 H 0.506217 Mulliken charges: 1 1 S 0.382981 2 F -0.329314 3 F -0.336747 4 O -0.601334 5 H 0.364751 6 N -0.523073 7 N -0.301552 8 N -0.273408 9 N -0.516407 10 N -0.527255 11 C 0.189155 12 C 0.264577 13 C -0.083746 14 C 0.234334 15 C -0.018026 16 C -0.246318 17 C 0.411923 18 C -0.245191 19 C -0.182431 20 C 0.363563 21 C -0.126967 22 C 0.079408 23 C -0.381852 24 C 0.320806 25 C 0.065003 26 C -0.159748 27 C -0.137632 28 C 0.063634 29 C -0.132160 30 C -0.146461 31 C 0.278860 32 H 0.172988 33 H 0.201743 34 H 0.163697 35 H 0.168639 36 H 0.204446 37 H 0.231316 38 H 0.165306 39 H 0.190724 40 H 0.189002 41 H 0.178760 42 H 0.192193 43 H 0.191817 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.382981 2 F -0.329314 3 F -0.336747 4 O -0.236582 6 N -0.523073 7 N -0.301552 8 N -0.273408 9 N -0.516407 10 N -0.527255 11 C 0.362143 12 C 0.466319 13 C 0.300263 14 C 0.234334 15 C -0.018026 16 C -0.082621 17 C 0.411923 18 C -0.076552 19 C -0.182431 20 C 0.363563 21 C 0.077479 22 C 0.079408 23 C -0.150536 24 C 0.320806 25 C 0.065003 26 C 0.005558 27 C 0.053092 28 C 0.063634 29 C 0.056842 30 C 0.032298 31 C 0.278860 Electronic spatial extent (au): = 102104.1802 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0841 Y= -8.3976 Z= 4.6654 Tot= 9.6070 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.9158 YY= -299.9787 ZZ= -206.5741 XY= -10.9562 XZ= 35.1242 YZ= -44.9997 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 47.5738 YY= -70.4892 ZZ= 22.9154 XY= -10.9562 XZ= 35.1242 YZ= -44.9997 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1147.0077 YYY= -5447.7860 ZZZ= -5510.6197 XYY= -550.2882 XXY= -1398.9281 XXZ= -1152.4720 XZZ= 32.9216 YZZ= -2479.1066 YYZ= -2076.6294 XYZ= 168.2694 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7363.5050 YYYY= -78472.0082 ZZZZ= -116596.2451 XXXY= -8410.6772 XXXZ= -5557.6669 YYYX= -10424.9749 YYYZ= -37931.5241 ZZZX= -1409.3276 ZZZY= -54405.4468 XXYY= -12370.5689 XXZZ= -12458.9645 YYZZ= -37020.9703 XXYZ= -9010.2221 YYXZ= -1225.7924 ZZXY= -334.1459 N-N= 2.810349274074D+03 E-N=-9.728360635053D+03 KE= 1.743350085094D+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 -0.001403339 0.001855993 0.004089701 2 9 -0.001470409 -0.002721714 -0.002925731 3 9 0.002316065 0.002584565 0.002475693 4 8 -0.003661864 0.002113507 -0.000098832 5 1 0.003897097 -0.000656994 -0.000131374 6 7 0.000189017 0.001444852 -0.002372806 7 7 0.000414161 -0.002115022 -0.000348853 8 7 -0.000688937 -0.001649859 -0.001986536 9 7 -0.000282922 0.000757352 0.001333424 10 7 -0.000245512 0.000387245 0.000920556 11 6 0.000835562 0.002421592 -0.004366935 12 6 -0.001016098 -0.001188908 0.006415406 13 6 0.001639354 0.000682848 0.004401542 14 6 -0.001525066 -0.004715455 -0.000995406 15 6 0.001813730 0.000654566 0.002258772 16 6 0.000727420 -0.002315886 -0.001367111 17 6 0.000893337 0.003380124 0.003157924 18 6 -0.001731142 -0.004610604 -0.001012154 19 6 0.002678308 0.011578074 0.002070012 20 6 -0.005401520 -0.007886960 -0.005927128 21 6 0.000346708 0.001539528 0.001596704 22 6 0.000408000 -0.003190501 -0.001239136 23 6 0.001463417 -0.003884356 -0.003938705 24 6 -0.000302306 0.003755773 -0.000572970 25 6 -0.000254997 0.000300990 0.000652618 26 6 0.000503809 -0.003116054 -0.000489714 27 6 -0.000335326 -0.001623504 0.002411196 28 6 0.000265584 -0.000581272 -0.000899331 29 6 -0.000461706 0.003469481 0.000239520 30 6 0.000097292 0.001066819 -0.000989827 31 6 0.000473858 -0.000606679 -0.001843409 32 1 -0.000079455 -0.000488905 0.000987549 33 1 0.000234572 0.001832188 -0.000320444 34 1 -0.000471733 0.001370284 0.000963356 35 1 0.000707993 -0.000537213 0.000436592 36 1 0.000286421 -0.001053341 -0.000168116 37 1 0.000271155 0.001045466 -0.001193370 38 1 -0.000383814 0.001995420 0.000621517 39 1 0.000283752 0.000698270 -0.001712059 40 1 0.000332985 -0.001534613 -0.000689942 41 1 -0.000343400 -0.000467056 0.001739079 42 1 -0.000200852 -0.001530946 0.000157782 43 1 -0.000819199 0.001540906 -0.001339054 ------------------------------------------------------------------- Cartesian Forces: Max 0.011578074 RMS 0.002339100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006854338 RMS 0.001226131 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=-1.23638437D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03546308 RMS(Int)= 0.00031720 Iteration 2 RMS(Cart)= 0.00059176 RMS(Int)= 0.00001432 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00001432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38953 -0.00179 0.00000 -0.00679 -0.00679 3.38274 R2 3.21401 -0.00465 0.00000 -0.01309 -0.01310 3.20091 R3 2.53881 0.00419 0.00000 0.00740 0.00740 2.54621 R4 2.57162 0.00423 0.00000 0.00799 0.00799 2.57962 R5 1.83514 -0.00374 0.00000 -0.00702 -0.00702 1.82812 R6 2.68801 -0.00146 0.00000 -0.00345 -0.00345 2.68456 R7 2.57122 0.00025 0.00000 0.00091 0.00091 2.57213 R8 2.49092 0.00442 0.00000 0.00724 0.00724 2.49816 R9 2.57491 0.00112 0.00000 0.00173 0.00173 2.57664 R10 2.50203 0.00040 0.00000 0.00074 0.00074 2.50277 R11 2.55822 -0.00282 0.00000 -0.00547 -0.00547 2.55275 R12 2.72082 0.00182 0.00000 0.00457 0.00457 2.72539 R13 2.53329 0.00087 0.00000 0.00160 0.00160 2.53489 R14 2.54507 -0.00159 0.00000 -0.00274 -0.00274 2.54233 R15 2.20801 0.00103 0.00000 0.00084 0.00084 2.20885 R16 2.04697 -0.00110 0.00000 -0.00308 -0.00308 2.04389 R17 2.04639 -0.00177 0.00000 -0.00495 -0.00495 2.04144 R18 2.92688 0.00038 0.00000 0.00135 0.00135 2.92823 R19 2.06152 -0.00147 0.00000 -0.00423 -0.00423 2.05729 R20 2.07163 -0.00218 0.00000 -0.00636 -0.00636 2.06526 R21 2.95316 0.00062 0.00000 0.00232 0.00232 2.95548 R22 2.78811 -0.00004 0.00000 -0.00011 -0.00011 2.78800 R23 2.63833 -0.00075 0.00000 -0.00190 -0.00192 2.63641 R24 2.63674 0.00070 0.00000 0.00153 0.00153 2.63827 R25 2.62482 -0.00024 0.00000 -0.00082 -0.00083 2.62399 R26 2.05098 -0.00137 0.00000 -0.00386 -0.00386 2.04712 R27 2.64303 0.00050 0.00000 0.00106 0.00106 2.64409 R28 2.58854 0.00459 0.00000 0.00924 0.00925 2.59780 R29 2.05984 -0.00093 0.00000 -0.00266 -0.00266 2.05718 R30 2.57893 0.00175 0.00000 0.00364 0.00365 2.58258 R31 2.61369 -0.00147 0.00000 -0.00302 -0.00302 2.61066 R32 2.05330 -0.00108 0.00000 -0.00306 -0.00306 2.05024 R33 2.63832 0.00286 0.00000 0.00616 0.00616 2.64449 R34 2.04806 -0.00156 0.00000 -0.00437 -0.00437 2.04369 R35 2.76975 -0.00003 0.00000 -0.00009 -0.00009 2.76966 R36 2.65009 0.00049 0.00000 0.00108 0.00108 2.65117 R37 2.65117 0.00087 0.00000 0.00190 0.00190 2.65306 R38 2.61643 -0.00054 0.00000 -0.00110 -0.00110 2.61533 R39 2.05659 -0.00209 0.00000 -0.00595 -0.00595 2.05064 R40 2.65179 0.00056 0.00000 0.00126 0.00126 2.65305 R41 2.05433 -0.00178 0.00000 -0.00505 -0.00505 2.04929 R42 2.65217 0.00051 0.00000 0.00114 0.00114 2.65331 R43 2.69363 -0.00097 0.00000 -0.00232 -0.00232 2.69130 R44 2.61608 -0.00090 0.00000 -0.00188 -0.00188 2.61420 R45 2.05461 -0.00166 0.00000 -0.00470 -0.00470 2.04991 R46 2.05373 -0.00167 0.00000 -0.00473 -0.00473 2.04900 A1 1.54605 0.00014 0.00000 -0.00015 -0.00018 1.54587 A2 1.87845 0.00235 0.00000 0.01457 0.01457 1.89302 A3 1.78035 0.00103 0.00000 0.00618 0.00618 1.78653 A4 1.77152 0.00225 0.00000 0.00814 0.00815 1.77967 A5 1.91379 -0.00023 0.00000 -0.00159 -0.00161 1.91218 A6 2.09627 0.00186 0.00000 0.00847 0.00846 2.10473 A7 2.26261 -0.00161 0.00000 -0.00542 -0.00544 2.25717 A8 1.95764 -0.00149 0.00000 -0.00544 -0.00545 1.95220 A9 2.02695 -0.00250 0.00000 -0.01017 -0.01016 2.01679 A10 2.14359 0.00129 0.00000 0.00531 0.00531 2.14890 A11 2.11260 0.00121 0.00000 0.00486 0.00486 2.11745 A12 1.93195 -0.00055 0.00000 -0.00249 -0.00249 1.92946 A13 2.21437 0.00089 0.00000 0.00505 0.00505 2.21942 A14 2.13686 -0.00034 0.00000 -0.00256 -0.00256 2.13430 A15 1.95107 -0.00091 0.00000 -0.00366 -0.00367 1.94740 A16 1.87751 0.00054 0.00000 0.00575 0.00575 1.88326 A17 1.91409 0.00005 0.00000 -0.00277 -0.00278 1.91130 A18 1.92528 0.00037 0.00000 0.00407 0.00407 1.92934 A19 1.88291 0.00029 0.00000 -0.00050 -0.00051 1.88240 A20 1.91303 -0.00035 0.00000 -0.00299 -0.00298 1.91004 A21 1.81719 -0.00022 0.00000 -0.00107 -0.00105 1.81614 A22 1.93543 0.00008 0.00000 0.00545 0.00544 1.94087 A23 1.95086 0.00084 0.00000 0.00750 0.00748 1.95834 A24 1.89793 0.00061 0.00000 0.00088 0.00085 1.89878 A25 1.94987 -0.00114 0.00000 -0.01093 -0.01093 1.93893 A26 1.91063 -0.00018 0.00000 -0.00188 -0.00192 1.90871 A27 2.09077 -0.00076 0.00000 -0.00241 -0.00241 2.08836 A28 2.10990 0.00158 0.00000 0.00693 0.00692 2.11683 A29 2.07533 -0.00081 0.00000 -0.00379 -0.00379 2.07153 A30 2.08697 -0.00066 0.00000 -0.00433 -0.00440 2.08257 A31 2.12180 -0.00022 0.00000 -0.00072 -0.00077 2.12103 A32 2.07158 0.00092 0.00000 0.00639 0.00635 2.07792 A33 2.07308 -0.00125 0.00000 -0.00432 -0.00435 2.06873 A34 2.08829 0.00019 0.00000 0.00141 0.00138 2.08967 A35 2.12067 0.00107 0.00000 0.00356 0.00353 2.12420 A36 2.03930 0.00237 0.00000 0.01112 0.01112 2.05042 A37 2.08332 -0.00129 0.00000 -0.00598 -0.00601 2.07731 A38 2.15922 -0.00106 0.00000 -0.00455 -0.00458 2.15464 A39 2.15486 -0.00685 0.00000 -0.02608 -0.02602 2.12884 A40 2.07313 -0.00175 0.00000 -0.00712 -0.00714 2.06599 A41 2.12134 -0.00313 0.00000 -0.01263 -0.01265 2.10869 A42 2.08675 0.00489 0.00000 0.01980 0.01983 2.10658 A43 2.23435 0.00009 0.00000 0.00038 0.00037 2.23473 A44 2.04667 -0.00016 0.00000 -0.00094 -0.00095 2.04572 A45 2.00205 0.00007 0.00000 0.00048 0.00047 2.00252 A46 1.96447 0.00110 0.00000 0.00434 0.00433 1.96879 A47 2.18343 0.00015 0.00000 0.00052 0.00052 2.18395 A48 2.13406 -0.00126 0.00000 -0.00515 -0.00515 2.12891 A49 1.95067 0.00049 0.00000 0.00189 0.00187 1.95254 A50 2.10044 -0.00064 0.00000 -0.00345 -0.00345 2.09699 A51 2.23205 0.00016 0.00000 0.00152 0.00152 2.23357 A52 2.00580 -0.00023 0.00000 -0.00075 -0.00076 2.00504 A53 2.09083 0.00102 0.00000 0.00397 0.00397 2.09480 A54 2.18653 -0.00078 0.00000 -0.00319 -0.00319 2.18334 A55 2.12509 -0.00129 0.00000 -0.00520 -0.00520 2.11989 A56 2.08500 0.00046 0.00000 0.00174 0.00174 2.08674 A57 2.07309 0.00083 0.00000 0.00346 0.00346 2.07656 A58 2.11007 -0.00055 0.00000 -0.00226 -0.00226 2.10781 A59 2.09953 0.00065 0.00000 0.00342 0.00342 2.10295 A60 2.07359 -0.00009 0.00000 -0.00116 -0.00116 2.07243 A61 2.09340 -0.00064 0.00000 -0.00259 -0.00259 2.09081 A62 2.10315 -0.00027 0.00000 -0.00236 -0.00236 2.10079 A63 2.08663 0.00091 0.00000 0.00495 0.00495 2.09158 A64 2.08653 0.00146 0.00000 0.00603 0.00603 2.09255 A65 2.09630 -0.00054 0.00000 -0.00225 -0.00225 2.09405 A66 2.10036 -0.00092 0.00000 -0.00378 -0.00378 2.09658 A67 2.09547 -0.00105 0.00000 -0.00454 -0.00454 2.09093 A68 2.08555 0.00099 0.00000 0.00516 0.00516 2.09071 A69 2.10216 0.00006 0.00000 -0.00062 -0.00062 2.10155 A70 2.10781 -0.00005 0.00000 -0.00010 -0.00010 2.10771 A71 2.07015 0.00081 0.00000 0.00489 0.00489 2.07504 A72 2.10522 -0.00075 0.00000 -0.00479 -0.00479 2.10043 A73 3.13989 0.00009 0.00000 0.00502 0.00502 3.14491 A74 3.14150 0.00001 0.00000 0.00058 0.00058 3.14208 D1 -0.01264 -0.00016 0.00000 -0.01034 -0.01035 -0.02299 D2 3.07643 -0.00030 0.00000 -0.01652 -0.01655 3.05987 D3 0.00398 0.00014 0.00000 0.01030 0.01029 0.01427 D4 3.13707 0.00010 0.00000 0.00558 0.00558 -3.14054 D5 -2.98737 -0.00059 0.00000 -0.00572 -0.00572 -2.99309 D6 -0.94907 0.00005 0.00000 -0.00270 -0.00272 -0.95179 D7 1.18823 0.00047 0.00000 0.00408 0.00410 1.19234 D8 0.00477 -0.00013 0.00000 -0.00373 -0.00372 0.00106 D9 3.13619 -0.00009 0.00000 -0.00377 -0.00377 3.13242 D10 -0.01520 0.00011 0.00000 0.00450 0.00451 -0.01069 D11 3.12956 0.00021 0.00000 0.00708 0.00709 3.13665 D12 -0.01632 -0.00001 0.00000 0.00156 0.00157 -0.01475 D13 -3.01711 0.00001 0.00000 -0.00758 -0.00762 -3.02472 D14 0.00720 0.00007 0.00000 0.00135 0.00134 0.00853 D15 -3.12442 0.00004 0.00000 0.00138 0.00138 -3.12303 D16 0.02103 -0.00010 0.00000 -0.00420 -0.00419 0.01685 D17 -3.12357 -0.00019 0.00000 -0.00662 -0.00660 -3.13016 D18 3.00431 0.00026 0.00000 0.00760 0.00756 3.01188 D19 -0.14028 0.00016 0.00000 0.00517 0.00515 -0.13514 D20 1.70015 0.00036 0.00000 0.01902 0.01902 1.71916 D21 -0.41598 0.00010 0.00000 0.01243 0.01243 -0.40355 D22 -2.49548 0.00018 0.00000 0.01421 0.01422 -2.48125 D23 -1.26897 0.00017 0.00000 0.00710 0.00709 -1.26188 D24 2.89809 -0.00009 0.00000 0.00052 0.00051 2.89859 D25 0.81859 -0.00001 0.00000 0.00230 0.00230 0.82090 D26 0.01800 0.00011 0.00000 0.00735 0.00733 0.02534 D27 -3.07276 0.00021 0.00000 0.01315 0.01313 -3.05963 D28 -0.01531 0.00001 0.00000 0.00071 0.00071 -0.01460 D29 3.13377 -0.00006 0.00000 -0.00444 -0.00445 3.12931 D30 1.19647 -0.00027 0.00000 -0.01825 -0.01825 1.17822 D31 -0.86776 -0.00054 0.00000 -0.02439 -0.02439 -0.89215 D32 -2.97847 -0.00000 0.00000 -0.01570 -0.01570 -2.99417 D33 -2.99848 0.00007 0.00000 -0.01067 -0.01068 -3.00915 D34 1.22048 -0.00020 0.00000 -0.01682 -0.01681 1.20367 D35 -0.89023 0.00034 0.00000 -0.00813 -0.00812 -0.89835 D36 -0.90935 0.00004 0.00000 -0.01224 -0.01225 -0.92160 D37 -2.97358 -0.00023 0.00000 -0.01839 -0.01838 -2.99197 D38 1.19889 0.00031 0.00000 -0.00970 -0.00969 1.18920 D39 -0.10129 0.00048 0.00000 0.05279 0.05279 -0.04850 D40 -3.11299 0.00042 0.00000 0.04648 0.04647 -3.06652 D41 1.88673 0.00061 0.00000 0.05495 0.05496 1.94169 D42 -1.12497 0.00055 0.00000 0.04865 0.04865 -1.07632 D43 -2.26180 -0.00051 0.00000 0.04087 0.04088 -2.22092 D44 1.00969 -0.00057 0.00000 0.03457 0.03456 1.04425 D45 0.22583 -0.00039 0.00000 -0.01045 -0.01047 0.21537 D46 -2.93210 -0.00051 0.00000 -0.01766 -0.01768 -2.94978 D47 -1.80263 0.00008 0.00000 -0.00690 -0.00688 -1.80951 D48 1.32263 -0.00004 0.00000 -0.01412 -0.01409 1.30854 D49 2.37725 0.00016 0.00000 0.00030 0.00029 2.37754 D50 -0.78068 0.00004 0.00000 -0.00691 -0.00692 -0.78760 D51 -3.03128 -0.00023 0.00000 -0.00899 -0.00898 -3.04026 D52 0.02824 0.00024 0.00000 0.01053 0.01052 0.03876 D53 -0.01701 0.00000 0.00000 -0.00201 -0.00203 -0.01905 D54 3.04251 0.00048 0.00000 0.01751 0.01747 3.05998 D55 -0.00890 0.00006 0.00000 0.00382 0.00381 -0.00509 D56 3.06647 0.00006 0.00000 0.00401 0.00398 3.07046 D57 -3.02173 -0.00000 0.00000 -0.00252 -0.00254 -3.02427 D58 0.05365 -0.00000 0.00000 -0.00233 -0.00236 0.05128 D59 -3.13461 -0.00022 0.00000 -0.00956 -0.00952 3.13906 D60 -0.04456 0.00016 0.00000 0.00542 0.00543 -0.03912 D61 0.08669 -0.00063 0.00000 -0.02820 -0.02821 0.05848 D62 -3.10644 -0.00026 0.00000 -0.01322 -0.01326 -3.11970 D63 -3.12644 0.00031 0.00000 0.01200 0.01202 -3.11442 D64 0.06886 0.00000 0.00000 0.00030 0.00032 0.06918 D65 0.06713 -0.00002 0.00000 -0.00295 -0.00294 0.06419 D66 -3.02076 -0.00033 0.00000 -0.01465 -0.01464 -3.03540 D67 -0.02965 -0.00005 0.00000 -0.00193 -0.00192 -0.03157 D68 3.05567 0.00027 0.00000 0.01030 0.01033 3.06600 D69 3.04315 0.00016 0.00000 0.00511 0.00509 3.04824 D70 -0.03034 0.00009 0.00000 0.00466 0.00465 -0.02569 D71 0.04143 -0.00016 0.00000 -0.00618 -0.00618 0.03525 D72 3.12565 -0.00025 0.00000 -0.01264 -0.01264 3.11301 D73 -3.08417 -0.00004 0.00000 0.00089 0.00089 -3.08328 D74 0.00004 -0.00013 0.00000 -0.00557 -0.00556 -0.00552 D75 0.00539 -0.00011 0.00000 -0.00874 -0.00874 -0.00335 D76 3.13902 -0.00002 0.00000 -0.00323 -0.00323 3.13579 D77 -3.12691 -0.00006 0.00000 -0.00355 -0.00354 -3.13045 D78 0.00673 0.00003 0.00000 0.00197 0.00196 0.00869 D79 -3.11724 0.00007 0.00000 0.00451 0.00451 -3.11273 D80 0.02362 0.00003 0.00000 0.00257 0.00258 0.02620 D81 0.03267 -0.00002 0.00000 -0.00123 -0.00124 0.03143 D82 -3.10966 -0.00005 0.00000 -0.00317 -0.00317 -3.11283 D83 -3.14087 -0.00004 0.00000 -0.00213 -0.00212 3.14019 D84 0.00376 -0.00003 0.00000 -0.00164 -0.00163 0.00212 D85 0.00145 -0.00001 0.00000 -0.00020 -0.00020 0.00125 D86 -3.13711 0.00001 0.00000 0.00029 0.00029 -3.13682 D87 3.14098 0.00005 0.00000 0.00222 0.00223 -3.13997 D88 -0.00063 0.00004 0.00000 0.00175 0.00176 0.00113 D89 -0.00132 0.00001 0.00000 0.00034 0.00034 -0.00098 D90 3.14025 -0.00000 0.00000 -0.00013 -0.00013 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 -3.14072 D93 3.13803 -0.00001 0.00000 -0.00066 -0.00066 3.13737 D94 -0.00241 -0.00000 0.00000 -0.00017 -0.00017 -0.00259 D95 -0.00046 0.00001 0.00000 0.00044 0.00044 -0.00002 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 0.00015 0.00015 -3.14085 D101 3.14138 -0.00001 0.00000 -0.00065 -0.00065 3.14074 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 -3.14087 D105 -3.14128 -0.00001 0.00000 -0.00055 -0.00055 3.14135 D106 0.00033 -0.00000 0.00000 -0.00007 -0.00007 0.00026 Item Value Threshold Converged? Maximum Force 0.006854 0.000002 NO RMS Force 0.001226 0.000001 NO Maximum Displacement 0.155713 0.000006 NO RMS Displacement 0.035672 0.000004 NO Predicted change in Energy=-6.332987D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.193613 5.354775 7.773062 2 9 0 -0.014073 7.356702 1.113187 3 9 0 2.891542 10.174945 4.766795 4 8 0 2.579423 5.940578 5.048973 5 1 0 1.629725 5.756488 5.055488 6 7 0 4.948258 6.170339 1.655756 7 7 0 4.799560 8.216186 2.632614 8 7 0 4.650553 7.226697 3.558807 9 7 0 1.764336 7.733698 8.783728 10 7 0 0.067218 9.098751 16.071881 11 6 0 4.980197 7.524084 1.517973 12 6 0 4.730564 6.022805 2.951306 13 6 0 4.284091 7.542276 4.917520 14 6 0 2.766291 7.344541 5.158977 15 6 0 1.975461 8.109275 4.047318 16 6 0 1.264693 7.389382 3.086617 17 6 0 0.665919 8.068057 2.033547 18 6 0 0.716860 9.462756 1.933750 19 6 0 1.450546 10.139964 2.878672 20 6 0 2.081179 9.494060 3.904743 21 6 0 2.368072 7.857929 6.483553 22 6 0 2.086242 7.135640 7.626979 23 6 0 1.830835 5.510451 9.420267 24 6 0 1.630129 6.846247 9.785908 25 6 0 1.294785 7.309259 11.135452 26 6 0 1.181210 6.413967 12.209599 27 6 0 0.865440 6.867085 13.478599 28 6 0 0.656457 8.237943 13.697919 29 6 0 0.768594 9.142576 12.629985 30 6 0 1.084407 8.678108 11.365764 31 6 0 0.332670 8.708702 15.002460 32 1 0 5.150300 8.017905 0.570863 33 1 0 4.629293 5.094512 3.494473 34 1 0 1.216403 6.307434 3.110516 35 1 0 0.149481 9.957007 1.147066 36 1 0 2.302157 8.934697 6.598982 37 1 0 1.766585 4.631932 10.047691 38 1 0 1.343074 5.351409 12.060205 39 1 0 0.780102 6.169370 14.304379 40 1 0 0.607446 10.201502 12.801523 41 1 0 1.173897 9.368963 10.534869 42 1 0 4.570224 8.574871 5.110090 43 1 0 4.821241 6.882127 5.603145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.296268 0.000000 3 F 5.723529 5.452885 0.000000 4 O 2.812949 4.921589 4.255221 0.000000 5 H 2.804381 4.561195 4.604160 0.967398 0.000000 6 N 6.758303 5.130943 5.472250 4.144646 4.768870 7 N 6.434504 5.120394 3.468717 3.993268 4.687034 8 N 5.224996 5.268462 3.639439 2.857319 3.677903 9 N 2.620114 7.883024 4.833843 4.222327 4.222234 10 N 9.349294 15.060009 11.702135 11.738387 11.617791 11 C 7.183112 5.013443 4.684484 4.554027 5.183056 12 C 5.489237 5.260185 4.890631 3.005724 3.756822 13 C 4.160454 5.742961 2.982089 2.342778 3.202145 14 C 3.334752 4.909072 2.860189 1.420610 1.955609 15 C 4.638537 3.624050 2.371465 2.464006 2.582934 16 C 5.192811 2.351752 3.637169 2.770990 2.583804 17 C 6.529762 1.347397 4.106461 4.156977 3.924844 18 C 7.290671 2.375511 3.641786 5.057617 4.931024 19 C 6.885146 3.606743 2.375437 4.859980 4.897499 20 C 5.666587 4.092819 1.365074 3.766263 3.936682 21 C 2.821178 5.896327 2.930844 2.403939 2.645861 22 C 1.790069 6.847604 4.250475 2.884010 2.953478 23 C 1.693850 8.707463 6.673635 4.455739 4.376332 24 C 2.567790 8.841949 6.153283 4.915277 4.854323 25 C 3.991686 10.107480 7.163908 6.369365 6.284047 26 C 4.672227 11.200348 8.512668 7.311201 7.198246 27 C 6.050146 12.406316 9.536380 8.651864 8.530319 28 C 6.766050 12.633356 9.408111 9.153140 9.044141 29 C 6.322010 11.680691 8.209900 8.426366 8.341471 30 C 5.018205 10.395581 7.003759 7.044927 6.975157 31 C 8.183894 13.959228 10.652067 10.572716 10.456585 32 H 8.228362 5.234697 5.230742 5.565803 6.133540 33 H 4.930173 5.687608 5.518096 2.708185 3.445634 34 H 4.858173 2.569894 4.528465 2.397920 2.063321 35 H 8.322430 2.605663 4.546299 6.104195 5.925474 36 H 3.769096 6.160271 2.289650 3.382921 3.596603 37 H 2.424622 9.508969 7.738113 5.230722 5.119126 38 H 4.370700 11.211612 8.880207 7.143742 7.022273 39 H 6.731989 13.268309 10.557856 9.431461 9.297006 40 H 7.161850 12.045596 8.353123 9.063455 8.989119 41 H 4.978062 9.707140 6.072116 6.619999 6.578858 42 H 4.807153 6.202818 2.344368 3.302503 4.073426 43 H 3.734404 6.615528 3.907157 2.493866 3.428231 6 7 8 9 10 6 N 0.000000 7 N 2.271972 0.000000 8 N 2.196845 1.363498 0.000000 9 N 7.961749 6.876161 5.990584 0.000000 10 N 15.499188 14.275429 13.456914 7.606625 0.000000 11 C 1.361114 1.324409 2.088566 7.948390 15.441281 12 C 1.321971 2.217487 1.350858 6.763343 14.260355 13 C 3.600339 2.437347 1.442215 4.618806 12.025988 14 C 4.290955 3.358044 2.474848 3.780764 11.377773 15 C 4.279786 3.160436 2.858969 4.755966 12.215177 16 C 4.135467 3.658553 3.422495 5.729334 13.151918 17 C 4.699201 4.179451 4.348748 6.847136 14.088846 18 C 5.368615 4.325596 4.807776 7.142063 14.157729 19 C 5.430235 3.870060 4.380611 6.384220 13.306332 20 C 4.932060 3.262034 3.444167 5.196514 12.339025 21 C 5.728259 4.568393 3.763284 2.381331 9.938289 22 C 6.691670 5.785616 4.809781 1.341405 8.902058 23 C 8.392939 7.887115 6.727037 2.313532 7.760812 24 C 8.807168 7.943025 6.931413 1.345342 6.857836 25 C 10.222996 9.241440 8.286950 2.435412 5.392359 26 C 11.208640 10.395148 9.355910 3.717299 4.833866 27 C 12.527349 11.616056 10.623495 4.858069 3.513204 28 C 12.950222 11.815531 10.944268 5.062700 2.593046 29 C 12.113526 10.819165 10.051192 4.215463 3.512904 30 C 10.747210 9.501771 8.704743 2.832158 4.833130 31 C 14.348570 13.160880 12.320618 6.455457 1.168873 32 H 2.152049 2.100750 3.131065 8.888008 16.348930 33 H 2.154071 3.242937 2.133262 6.568828 13.965588 34 H 4.007726 4.087876 3.583210 5.875356 13.308233 35 H 6.133994 5.182715 5.790572 8.116001 14.949698 36 H 6.251321 4.741873 4.204151 2.550445 9.734355 37 H 9.105731 8.776628 7.560138 3.349412 7.689680 38 H 11.041764 10.441921 9.312888 4.072844 5.635950 39 H 13.317703 12.513018 11.470207 5.821806 3.494788 40 H 12.622245 11.176852 10.517793 4.855011 3.493299 41 H 10.164431 8.770403 8.083432 2.467631 5.652986 42 H 4.225768 2.513790 2.056819 4.698531 11.862224 43 H 4.013061 3.256415 2.080187 4.492878 11.709338 11 12 13 14 15 11 C 0.000000 12 C 2.090598 0.000000 13 C 3.470132 2.524704 0.000000 14 C 4.265035 3.237154 1.549554 0.000000 15 C 3.970954 3.625630 2.531504 1.563974 0.000000 16 C 4.035314 3.728017 3.534451 2.559586 1.395128 17 C 4.378895 4.641840 4.656706 3.834495 2.402472 18 C 4.701847 5.383169 5.031527 4.369106 2.807696 19 C 4.599214 5.264485 4.351305 3.839969 2.401035 20 C 4.240493 4.469664 3.112554 2.581261 1.396114 21 C 5.620644 4.628803 2.494639 1.475346 2.480435 22 C 6.770954 5.485686 3.512415 2.568490 3.711362 23 C 8.741822 7.107630 5.515570 4.732606 5.970208 24 C 8.946573 7.550003 5.588307 4.790371 5.886077 25 C 10.301665 8.968823 6.903110 6.155065 7.165541 26 C 11.400681 9.923049 8.004709 7.286269 8.374230 27 C 12.665679 11.246150 9.243112 8.547356 9.577277 28 C 12.944320 11.704481 9.525707 8.840990 9.741172 29 C 11.993079 10.913616 8.625648 7.939754 8.728483 30 C 10.653072 9.547157 7.287519 6.567445 7.394403 31 C 14.312030 13.106709 10.894048 10.231207 11.093836 32 H 1.081578 3.134184 4.457574 5.214183 4.708895 33 H 3.151588 1.080284 2.852329 3.362140 4.054289 34 H 4.264103 3.529262 3.768396 2.770187 2.168040 35 H 5.421485 6.302345 6.094443 5.456015 3.893556 36 H 5.914252 5.261351 2.948595 2.194910 2.701674 37 H 9.562842 7.815266 6.413003 5.679542 6.938301 38 H 11.361683 9.741555 8.029161 7.322914 8.497770 39 H 13.526575 12.021643 10.113157 9.432092 10.507113 40 H 12.393871 11.466839 9.096522 8.439867 9.104119 41 H 9.959715 9.019816 6.675680 5.961059 6.657149 42 H 3.765042 3.346506 1.088672 2.184096 2.842369 43 H 4.138358 2.789069 1.092891 2.152657 3.467702 16 17 18 19 20 16 C 0.000000 17 C 1.388556 0.000000 18 C 2.434770 1.399192 0.000000 19 C 2.764685 2.371218 1.374694 0.000000 20 C 2.401176 2.745509 2.397324 1.366643 0.000000 21 C 3.602243 4.769070 5.099282 4.364024 3.067490 22 C 4.621062 5.845785 6.301074 5.654776 4.406496 23 C 6.630688 7.903292 8.538712 8.023059 6.808290 24 C 6.731199 7.907062 8.326859 7.654458 6.465482 25 C 8.049290 9.155103 9.467992 8.729923 7.594400 26 C 9.175358 10.322479 10.728644 10.050959 8.903232 27 C 10.412755 11.509620 11.833982 11.109119 10.001886 28 C 10.662539 11.665613 11.827912 11.013826 9.975668 29 C 9.715744 10.651274 10.701152 9.825881 8.830417 30 C 8.380787 9.361494 9.471729 8.619849 7.571404 31 C 12.024832 12.989003 13.096083 12.259053 11.262033 32 H 4.671402 4.717163 4.858029 4.849464 4.765847 33 H 4.093081 5.165715 6.068323 5.995018 5.100709 34 H 1.083289 2.136045 3.404464 3.846669 3.396059 35 H 3.405620 2.149578 1.088611 2.173638 3.398612 36 H 3.975052 4.926615 4.955442 4.002326 2.760550 37 H 7.504131 8.788910 9.501307 9.046167 7.840604 38 H 9.202432 10.410215 10.947165 10.355788 9.177031 39 H 11.294310 12.417382 12.801675 12.114532 10.995399 40 H 10.135057 10.977446 10.893403 9.958794 9.045720 41 H 7.707363 8.615270 8.613764 7.699891 6.693084 42 H 4.052945 4.996557 5.072070 4.142600 2.914295 43 H 4.386258 5.604923 6.080300 5.421978 4.149061 21 22 23 24 25 21 C 0.000000 22 C 1.381503 0.000000 23 C 3.797837 2.433589 0.000000 24 C 3.531799 2.225481 1.399402 0.000000 25 C 4.805533 3.600824 2.542620 1.465641 0.000000 26 C 6.023393 4.726553 3.003119 2.502533 1.402939 27 C 7.222903 5.983639 4.386627 3.771094 2.422848 28 C 7.424360 6.333694 5.207368 4.264820 2.799314 29 C 6.479759 5.549240 4.962154 3.755549 2.423130 30 C 5.114340 4.166701 3.791591 2.479813 1.403941 31 C 8.799912 7.742562 6.605617 5.688985 4.223489 32 H 6.536535 7.743101 9.778453 9.933853 11.268439 33 H 4.656629 5.264116 6.566538 7.186495 8.626043 34 H 3.886870 4.673434 6.389497 6.709870 8.087608 35 H 6.148688 7.328057 9.541733 9.300470 10.396641 36 H 1.084942 2.083268 4.461755 3.869076 4.923048 37 H 4.844783 3.497225 1.081474 2.233907 2.928122 38 H 6.199379 4.836246 2.689326 2.736671 2.165797 39 H 8.157095 6.872217 5.039123 4.647289 3.406809 40 H 6.964832 6.193728 5.910628 4.625749 3.407829 41 H 4.485804 3.778351 4.069646 2.670803 2.148882 42 H 2.692561 3.817890 5.955884 5.787536 6.973898 43 H 2.783047 3.411802 5.039291 5.261178 6.574554 26 27 28 29 30 26 C 0.000000 27 C 1.383975 0.000000 28 C 2.411919 1.403933 0.000000 29 C 2.791466 2.430511 1.404072 0.000000 30 C 2.418215 2.791384 2.411605 1.383374 0.000000 31 C 3.712937 2.448990 1.424176 2.450900 3.713705 32 H 12.401067 13.648958 13.876695 12.879700 11.554101 33 H 9.464865 10.816255 11.391879 10.712115 9.346957 34 H 9.099775 10.389106 10.776526 9.942779 8.589915 35 H 11.661785 12.732907 12.678175 11.528401 10.340767 36 H 6.252169 7.325865 7.320431 6.226398 4.926557 37 H 2.862195 4.192743 5.249749 5.292461 4.309783 38 H 1.085149 2.130082 3.389046 3.876548 3.408238 39 H 2.146817 1.084437 2.159185 3.412284 3.875801 40 H 3.876209 3.412232 2.159048 1.084766 2.147004 41 H 3.396582 3.875575 3.398799 2.145934 1.084285 42 H 8.158305 9.309881 9.443617 8.445324 7.162055 43 H 7.557396 8.813136 9.203751 8.420812 7.099103 31 32 33 34 35 31 C 0.000000 32 H 15.230159 0.000000 33 H 12.804574 4.167154 0.000000 34 H 12.164104 4.985086 3.642310 0.000000 35 H 13.912720 5.394470 7.015903 4.279350 0.000000 36 H 8.634141 6.729833 5.458989 4.500086 5.950002 37 H 6.574641 10.617185 7.166153 7.157822 10.497266 38 H 4.577030 12.393956 9.178071 9.001498 11.905158 39 H 2.671277 14.530148 11.525002 11.203214 13.706158 40 H 2.673588 13.228555 11.352435 10.461846 11.666014 41 H 4.593797 10.812889 8.931846 8.030927 9.461822 42 H 10.762609 4.609912 3.837526 4.515272 6.095804 43 H 10.575007 5.169346 2.771084 4.420218 7.151005 36 37 38 39 40 36 H 0.000000 37 H 5.540237 0.000000 38 H 6.601875 2.178811 0.000000 39 H 8.326874 4.632090 2.454041 0.000000 40 H 6.553500 6.320388 4.961260 4.306562 0.000000 41 H 4.117374 4.798759 4.300699 4.960008 2.480264 42 H 2.736860 6.912819 8.313200 10.231638 8.803845 43 H 3.398606 5.843654 7.492287 9.620307 8.977248 41 42 43 41 H 0.000000 42 H 6.449329 0.000000 43 H 6.618866 1.780869 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): 0.3427682 0.0570250 0.0543452 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 2808.8802126213 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-23567.chk" B after Tr= -0.052715 0.019458 -0.011042 Rot= 0.999999 -0.000281 -0.000226 0.001560 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 4.33D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3270 342. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2495 1732. Restarting incremental Fock formation. Error on total polarization charges = 0.00969 SCF Done: E(RM06L) = -1754.61690491 A.U. after 21 cycles NFock= 21 Conv=0.50D-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 0.000211020 0.001443288 0.001780749 2 9 -0.001030656 -0.000891442 -0.001135931 3 9 0.001119922 0.001350582 0.002552800 4 8 -0.000273746 0.002169792 0.000530104 5 1 0.000391026 -0.000060168 0.000160911 6 7 0.000572785 -0.001028278 -0.000999113 7 7 0.000022839 0.001384266 0.001224459 8 7 -0.000110560 0.000702818 -0.002896874 9 7 -0.000232350 -0.000469573 0.001617567 10 7 -0.000029016 -0.000099701 0.000123802 11 6 -0.000551941 -0.001405310 0.002027071 12 6 -0.000143367 0.000525782 0.000199804 13 6 0.000684032 0.000024207 0.001401559 14 6 -0.000547905 -0.002343118 -0.001575140 15 6 0.001472951 0.000609548 0.001916760 16 6 -0.000166022 -0.000402887 -0.000738535 17 6 0.001067332 0.002472314 0.000913388 18 6 -0.000691009 -0.004140654 -0.000124508 19 6 0.001207764 0.005723325 0.000607008 20 6 -0.003100287 -0.005182537 -0.002931816 21 6 0.000025212 0.000206596 0.000141300 22 6 0.000160840 -0.001367248 -0.001848471 23 6 -0.000140716 -0.001558805 -0.002069522 24 6 0.000113515 0.002476874 0.000222083 25 6 -0.000015713 0.000066699 0.000249406 26 6 0.000147174 -0.000235955 -0.000528222 27 6 -0.000153393 0.000418640 0.000563860 28 6 0.000119130 -0.000640339 -0.000291656 29 6 -0.000147224 0.000367486 0.000439672 30 6 0.000181968 -0.000686535 -0.000550431 31 6 -0.000021962 0.000365163 0.000004326 32 1 -0.000102754 -0.000061116 0.000224008 33 1 -0.000079975 -0.000000420 -0.000175312 34 1 -0.000224566 0.000169558 -0.000195005 35 1 -0.000055553 -0.000023174 -0.000181768 36 1 0.000326463 0.000522630 -0.000385752 37 1 -0.000060879 -0.000057917 0.000017805 38 1 -0.000027077 0.000067776 0.000052730 39 1 -0.000004968 0.000030478 -0.000029828 40 1 0.000002774 -0.000080365 -0.000019870 41 1 -0.000024723 0.000123721 -0.000000045 42 1 -0.000080052 -0.000444883 -0.000146518 43 1 0.000189667 -0.000041122 -0.000146852 ------------------------------------------------------------------- Cartesian Forces: Max 0.005723325 RMS 0.001222561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003326894 RMS 0.000623585 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= -6.38D-04 DEPred=-6.33D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 5.0454D-01 4.6911D-01 Trust test= 1.01D+00 RLast= 1.56D-01 DXMaxT set to 4.69D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00334 0.01084 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 0.02099 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 0.02383 0.02432 0.02451 Eigenvalues --- 0.02476 0.02539 0.04410 0.05506 0.05543 Eigenvalues --- 0.06995 0.07341 0.09311 0.12720 0.13666 Eigenvalues --- 0.15977 0.15989 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16104 Eigenvalues --- 0.16663 0.17278 0.18330 0.22001 0.22004 Eigenvalues --- 0.22087 0.22969 0.23477 0.23482 0.23648 Eigenvalues --- 0.23741 0.24072 0.24480 0.24759 0.24895 Eigenvalues --- 0.24966 0.24979 0.24985 0.24998 0.24999 Eigenvalues --- 0.25000 0.26377 0.26509 0.27743 0.27893 Eigenvalues --- 0.33891 0.34219 0.34728 0.34828 0.35030 Eigenvalues --- 0.35100 0.35136 0.35157 0.35192 0.35337 Eigenvalues --- 0.35428 0.35593 0.35608 0.35810 0.36265 Eigenvalues --- 0.39529 0.41409 0.41592 0.42048 0.42280 Eigenvalues --- 0.42675 0.43569 0.44180 0.45133 0.45190 Eigenvalues --- 0.46109 0.46534 0.46668 0.46990 0.48264 Eigenvalues --- 0.48452 0.48916 0.50525 0.51270 0.51853 Eigenvalues --- 0.53131 0.53457 0.53712 0.55106 0.56119 Eigenvalues --- 0.58528 0.62384 1.22426 RFO step: Lambda=-1.46018216D-03 EMin= 2.28369681D-03 Quartic linear search produced a step of 0.03653. Iteration 1 RMS(Cart)= 0.10325871 RMS(Int)= 0.00560941 Iteration 2 RMS(Cart)= 0.00983595 RMS(Int)= 0.00005817 Iteration 3 RMS(Cart)= 0.00008114 RMS(Int)= 0.00004464 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38274 -0.00108 -0.00025 -0.01251 -0.01275 3.36999 R2 3.20091 -0.00149 -0.00048 -0.02046 -0.02095 3.17997 R3 2.54621 0.00177 0.00027 0.01234 0.01261 2.55882 R4 2.57962 0.00295 0.00029 0.01571 0.01600 2.59561 R5 1.82812 -0.00037 -0.00026 -0.00925 -0.00950 1.81861 R6 2.68456 -0.00216 -0.00013 -0.00969 -0.00982 2.67475 R7 2.57213 -0.00001 0.00003 0.00114 0.00117 2.57330 R8 2.49816 -0.00060 0.00026 0.00776 0.00802 2.50619 R9 2.57664 -0.00150 0.00006 -0.00106 -0.00099 2.57565 R10 2.50277 0.00022 0.00003 0.00128 0.00131 2.50408 R11 2.55275 0.00004 -0.00020 -0.00658 -0.00677 2.54598 R12 2.72539 0.00025 0.00017 0.00621 0.00638 2.73177 R13 2.53489 0.00135 0.00006 0.00458 0.00465 2.53954 R14 2.54233 -0.00077 -0.00010 -0.00476 -0.00485 2.53748 R15 2.20885 0.00009 0.00003 0.00109 0.00112 2.20997 R16 2.04389 -0.00024 -0.00011 -0.00444 -0.00455 2.03934 R17 2.04144 -0.00008 -0.00018 -0.00624 -0.00642 2.03502 R18 2.92823 0.00023 0.00005 0.00251 0.00256 2.93079 R19 2.05729 -0.00047 -0.00015 -0.00656 -0.00671 2.05058 R20 2.06526 0.00002 -0.00023 -0.00761 -0.00785 2.05742 R21 2.95548 -0.00042 0.00008 0.00110 0.00118 2.95666 R22 2.78800 -0.00029 -0.00000 -0.00101 -0.00102 2.78698 R23 2.63641 0.00056 -0.00007 -0.00115 -0.00126 2.63515 R24 2.63827 -0.00106 0.00006 -0.00061 -0.00051 2.63776 R25 2.62399 -0.00009 -0.00003 -0.00133 -0.00145 2.62254 R26 2.04712 -0.00017 -0.00014 -0.00517 -0.00531 2.04181 R27 2.64409 -0.00130 0.00004 -0.00176 -0.00176 2.64233 R28 2.59780 0.00241 0.00034 0.01643 0.01681 2.61460 R29 2.05718 0.00015 -0.00010 -0.00275 -0.00285 2.05433 R30 2.58258 0.00131 0.00013 0.00724 0.00746 2.59004 R31 2.61066 -0.00030 -0.00011 -0.00432 -0.00443 2.60623 R32 2.05024 0.00046 -0.00011 -0.00230 -0.00241 2.04784 R33 2.64449 0.00136 0.00023 0.01055 0.01077 2.65526 R34 2.04369 0.00006 -0.00016 -0.00510 -0.00526 2.03843 R35 2.76966 -0.00010 -0.00000 -0.00041 -0.00041 2.76925 R36 2.65117 -0.00000 0.00004 0.00131 0.00135 2.65252 R37 2.65306 -0.00040 0.00007 0.00132 0.00139 2.65445 R38 2.61533 0.00048 -0.00004 -0.00026 -0.00030 2.61504 R39 2.05064 -0.00007 -0.00022 -0.00742 -0.00764 2.04299 R40 2.65305 -0.00032 0.00005 0.00077 0.00081 2.65386 R41 2.04929 -0.00004 -0.00018 -0.00622 -0.00640 2.04289 R42 2.65331 -0.00000 0.00004 0.00138 0.00142 2.65473 R43 2.69130 0.00021 -0.00008 -0.00225 -0.00234 2.68896 R44 2.61420 0.00041 -0.00007 -0.00136 -0.00142 2.61277 R45 2.04991 -0.00009 -0.00017 -0.00594 -0.00611 2.04380 R46 2.04900 0.00007 -0.00017 -0.00549 -0.00566 2.04334 A1 1.54587 0.00059 -0.00001 0.00212 0.00209 1.54796 A2 1.89302 0.00022 0.00053 0.01897 0.01950 1.91252 A3 1.78653 -0.00148 0.00023 0.00102 0.00124 1.78778 A4 1.77967 -0.00168 0.00030 0.00211 0.00242 1.78209 A5 1.91218 0.00112 -0.00006 0.00263 0.00255 1.91473 A6 2.10473 -0.00039 0.00031 0.00882 0.00909 2.11382 A7 2.25717 -0.00073 -0.00020 -0.00941 -0.00966 2.24751 A8 1.95220 0.00011 -0.00020 -0.00555 -0.00575 1.94645 A9 2.01679 0.00179 -0.00037 -0.00367 -0.00404 2.01274 A10 2.14890 -0.00083 0.00019 0.00249 0.00268 2.15158 A11 2.11745 -0.00095 0.00018 0.00115 0.00132 2.11878 A12 1.92946 0.00025 -0.00009 -0.00205 -0.00214 1.92732 A13 2.21942 -0.00027 0.00018 0.00463 0.00481 2.22422 A14 2.13430 0.00002 -0.00009 -0.00261 -0.00272 2.13158 A15 1.94740 -0.00073 -0.00013 -0.00841 -0.00854 1.93886 A16 1.88326 0.00012 0.00021 0.00566 0.00589 1.88915 A17 1.91130 0.00012 -0.00010 -0.00298 -0.00309 1.90821 A18 1.92934 0.00023 0.00015 0.00571 0.00587 1.93521 A19 1.88240 0.00037 -0.00002 0.00260 0.00255 1.88495 A20 1.91004 -0.00010 -0.00011 -0.00269 -0.00281 1.90724 A21 1.81614 -0.00031 -0.00004 -0.00096 -0.00098 1.81516 A22 1.94087 0.00030 0.00020 0.01133 0.01152 1.95239 A23 1.95834 0.00044 0.00027 0.01177 0.01205 1.97039 A24 1.89878 0.00069 0.00003 0.00490 0.00479 1.90357 A25 1.93893 -0.00029 -0.00040 -0.01740 -0.01781 1.92112 A26 1.90871 -0.00078 -0.00007 -0.00939 -0.00954 1.89917 A27 2.08836 0.00123 -0.00009 0.00306 0.00289 2.09124 A28 2.11683 -0.00064 0.00025 0.00621 0.00637 2.12320 A29 2.07153 -0.00056 -0.00014 -0.00698 -0.00715 2.06438 A30 2.08257 -0.00035 -0.00016 -0.00787 -0.00819 2.07438 A31 2.12103 0.00047 -0.00003 0.00221 0.00215 2.12318 A32 2.07792 -0.00012 0.00023 0.00679 0.00700 2.08493 A33 2.06873 -0.00025 -0.00016 -0.00622 -0.00636 2.06238 A34 2.08967 -0.00034 0.00005 0.00029 0.00037 2.09004 A35 2.12420 0.00059 0.00013 0.00632 0.00632 2.13052 A36 2.05042 0.00125 0.00041 0.01964 0.02006 2.07048 A37 2.07731 -0.00073 -0.00022 -0.01118 -0.01143 2.06588 A38 2.15464 -0.00053 -0.00017 -0.00813 -0.00832 2.14632 A39 2.12884 -0.00333 -0.00095 -0.04520 -0.04593 2.08291 A40 2.06599 -0.00155 -0.00026 -0.01479 -0.01528 2.05071 A41 2.10869 -0.00081 -0.00046 -0.01821 -0.01890 2.08979 A42 2.10658 0.00241 0.00072 0.03482 0.03556 2.14215 A43 2.23473 0.00010 0.00001 0.00091 0.00091 2.23564 A44 2.04572 -0.00058 -0.00003 -0.00495 -0.00500 2.04072 A45 2.00252 0.00048 0.00002 0.00384 0.00384 2.00637 A46 1.96879 -0.00034 0.00016 0.00401 0.00414 1.97293 A47 2.18395 0.00005 0.00002 0.00060 0.00060 2.18455 A48 2.12891 0.00028 -0.00019 -0.00518 -0.00538 2.12353 A49 1.95254 0.00006 0.00007 0.00230 0.00233 1.95486 A50 2.09699 -0.00004 -0.00013 -0.00413 -0.00426 2.09272 A51 2.23357 -0.00002 0.00006 0.00198 0.00202 2.23559 A52 2.00504 -0.00040 -0.00003 -0.00262 -0.00265 2.00238 A53 2.09480 0.00058 0.00015 0.00725 0.00740 2.10221 A54 2.18334 -0.00018 -0.00012 -0.00464 -0.00475 2.17860 A55 2.11989 0.00005 -0.00019 -0.00605 -0.00624 2.11365 A56 2.08674 -0.00013 0.00006 0.00152 0.00158 2.08832 A57 2.07656 0.00008 0.00013 0.00453 0.00465 2.08120 A58 2.10781 -0.00005 -0.00008 -0.00292 -0.00301 2.10480 A59 2.10295 0.00007 0.00012 0.00452 0.00464 2.10759 A60 2.07243 -0.00002 -0.00004 -0.00159 -0.00164 2.07079 A61 2.09081 -0.00006 -0.00009 -0.00335 -0.00344 2.08737 A62 2.10079 0.00003 -0.00009 -0.00271 -0.00280 2.09799 A63 2.09158 0.00003 0.00018 0.00606 0.00624 2.09782 A64 2.09255 0.00008 0.00022 0.00766 0.00788 2.10043 A65 2.09405 0.00006 -0.00008 -0.00246 -0.00255 2.09150 A66 2.09658 -0.00014 -0.00014 -0.00519 -0.00533 2.09125 A67 2.09093 -0.00005 -0.00017 -0.00572 -0.00588 2.08505 A68 2.09071 0.00003 0.00019 0.00635 0.00653 2.09724 A69 2.10155 0.00002 -0.00002 -0.00063 -0.00065 2.10089 A70 2.10771 -0.00001 -0.00000 -0.00019 -0.00020 2.10751 A71 2.07504 0.00011 0.00018 0.00659 0.00677 2.08181 A72 2.10043 -0.00010 -0.00017 -0.00640 -0.00657 2.09386 A73 3.14491 -0.00031 0.00018 -0.01229 -0.01211 3.13280 A74 3.14208 -0.00002 0.00002 -0.00047 -0.00045 3.14163 D1 -0.02299 0.00034 -0.00038 0.01041 0.01006 -0.01293 D2 3.05987 0.00024 -0.00060 -0.00066 -0.00127 3.05860 D3 0.01427 -0.00035 0.00038 -0.01171 -0.01134 0.00293 D4 -3.14054 -0.00009 0.00020 -0.00052 -0.00035 -3.14088 D5 -2.99309 -0.00047 -0.00021 -0.01726 -0.01746 -3.01055 D6 -0.95179 0.00032 -0.00010 -0.00662 -0.00680 -0.95859 D7 1.19234 -0.00015 0.00015 -0.00196 -0.00175 1.19059 D8 0.00106 0.00017 -0.00014 0.00294 0.00283 0.00388 D9 3.13242 0.00009 -0.00014 -0.00078 -0.00092 3.13150 D10 -0.01069 -0.00015 0.00016 -0.00079 -0.00064 -0.01133 D11 3.13665 -0.00007 0.00026 0.00532 0.00557 -3.14096 D12 -0.01475 0.00000 0.00006 0.00293 0.00301 -0.01174 D13 -3.02472 0.00003 -0.00028 -0.01092 -0.01132 -3.03605 D14 0.00853 -0.00011 0.00005 -0.00374 -0.00371 0.00482 D15 -3.12303 -0.00003 0.00005 -0.00009 -0.00004 -3.12308 D16 0.01685 0.00012 -0.00015 -0.00142 -0.00158 0.01527 D17 -3.13016 0.00004 -0.00024 -0.00715 -0.00737 -3.13753 D18 3.01188 0.00015 0.00028 0.01593 0.01613 3.02801 D19 -0.13514 0.00007 0.00019 0.01020 0.01035 -0.12479 D20 1.71916 0.00003 0.00069 0.02395 0.02463 1.74379 D21 -0.40355 0.00012 0.00045 0.01833 0.01878 -0.38477 D22 -2.48125 0.00011 0.00052 0.01995 0.02048 -2.46077 D23 -1.26188 -0.00011 0.00026 0.00561 0.00585 -1.25603 D24 2.89859 -0.00001 0.00002 -0.00001 0.00000 2.89860 D25 0.82090 -0.00003 0.00008 0.00161 0.00170 0.82260 D26 0.02534 -0.00021 0.00027 -0.00612 -0.00583 0.01950 D27 -3.05963 -0.00011 0.00048 0.00434 0.00484 -3.05480 D28 -0.01460 -0.00007 0.00003 -0.00300 -0.00296 -0.01756 D29 3.12931 0.00002 -0.00016 -0.00252 -0.00268 3.12664 D30 1.17822 0.00021 -0.00067 0.00688 0.00620 1.18442 D31 -0.89215 -0.00030 -0.00089 -0.00802 -0.00892 -0.90106 D32 -2.99417 0.00040 -0.00057 0.01125 0.01070 -2.98347 D33 -3.00915 0.00003 -0.00039 0.01232 0.01190 -2.99725 D34 1.20367 -0.00048 -0.00061 -0.00259 -0.00321 1.20045 D35 -0.89835 0.00022 -0.00030 0.01668 0.01640 -0.88195 D36 -0.92160 0.00027 -0.00045 0.01397 0.01351 -0.90810 D37 -2.99197 -0.00024 -0.00067 -0.00094 -0.00161 -2.99358 D38 1.18920 0.00045 -0.00035 0.01833 0.01801 1.20720 D39 -0.04850 -0.00061 0.00193 -0.15710 -0.15517 -0.20367 D40 -3.06652 -0.00079 0.00170 -0.17838 -0.17676 3.03991 D41 1.94169 -0.00042 0.00201 -0.14924 -0.14716 1.79453 D42 -1.07632 -0.00060 0.00178 -0.17052 -0.16875 -1.24507 D43 -2.22092 -0.00083 0.00149 -0.17329 -0.17175 -2.39267 D44 1.04425 -0.00101 0.00126 -0.19457 -0.19334 0.85092 D45 0.21537 -0.00017 -0.00038 -0.01565 -0.01607 0.19930 D46 -2.94978 -0.00021 -0.00065 -0.02646 -0.02712 -2.97689 D47 -1.80951 0.00013 -0.00025 -0.01068 -0.01084 -1.82034 D48 1.30854 0.00009 -0.00051 -0.02148 -0.02189 1.28665 D49 2.37754 -0.00004 0.00001 0.00029 0.00021 2.37775 D50 -0.78760 -0.00008 -0.00025 -0.01052 -0.01084 -0.79844 D51 -3.04026 0.00002 -0.00033 -0.01367 -0.01402 -3.05429 D52 0.03876 -0.00000 0.00038 0.00777 0.00813 0.04689 D53 -0.01905 0.00019 -0.00007 0.00797 0.00777 -0.01127 D54 3.05998 0.00017 0.00064 0.02942 0.02993 3.08990 D55 -0.00509 -0.00055 0.00014 -0.01955 -0.01949 -0.02459 D56 3.07046 0.00018 0.00015 0.01097 0.01103 3.08149 D57 -3.02427 -0.00085 -0.00009 -0.04132 -0.04143 -3.06570 D58 0.05128 -0.00013 -0.00009 -0.01079 -0.01091 0.04038 D59 3.13906 0.00005 -0.00035 -0.00966 -0.01001 3.12905 D60 -0.03912 -0.00003 0.00020 0.00247 0.00261 -0.03651 D61 0.05848 0.00005 -0.00103 -0.03042 -0.03150 0.02697 D62 -3.11970 -0.00004 -0.00048 -0.01829 -0.01889 -3.13859 D63 -3.11442 -0.00016 0.00044 0.00423 0.00463 -3.10979 D64 0.06918 -0.00009 0.00001 -0.00414 -0.00414 0.06503 D65 0.06419 -0.00008 -0.00011 -0.00791 -0.00805 0.05614 D66 -3.03540 -0.00001 -0.00053 -0.01628 -0.01682 -3.05222 D67 -0.03157 0.00012 -0.00007 0.00472 0.00466 -0.02691 D68 3.06600 0.00004 0.00038 0.01346 0.01382 3.07982 D69 3.04824 0.00069 0.00019 0.03611 0.03620 3.08444 D70 -0.02569 -0.00002 0.00017 0.00464 0.00482 -0.02087 D71 0.03525 0.00011 -0.00023 -0.00268 -0.00293 0.03232 D72 3.11301 -0.00001 -0.00046 -0.01440 -0.01486 3.09815 D73 -3.08328 0.00017 0.00003 0.00800 0.00803 -3.07525 D74 -0.00552 0.00004 -0.00020 -0.00372 -0.00389 -0.00942 D75 -0.00335 0.00034 -0.00032 0.01131 0.01099 0.00764 D76 3.13579 0.00024 -0.00012 0.01082 0.01071 -3.13669 D77 -3.13045 0.00005 -0.00013 -0.00092 -0.00106 -3.13152 D78 0.00869 -0.00004 0.00007 -0.00140 -0.00134 0.00735 D79 -3.11273 -0.00001 0.00016 0.00450 0.00467 -3.10806 D80 0.02620 -0.00001 0.00009 0.00271 0.00281 0.02901 D81 0.03143 0.00009 -0.00005 0.00503 0.00497 0.03641 D82 -3.11283 0.00009 -0.00012 0.00323 0.00312 -3.10971 D83 3.14019 -0.00000 -0.00008 -0.00242 -0.00249 3.13770 D84 0.00212 0.00000 -0.00006 -0.00169 -0.00174 0.00038 D85 0.00125 -0.00001 -0.00001 -0.00063 -0.00064 0.00061 D86 -3.13682 -0.00000 0.00001 0.00010 0.00011 -3.13671 D87 -3.13997 -0.00001 0.00008 0.00214 0.00223 -3.13774 D88 0.00113 0.00000 0.00006 0.00206 0.00213 0.00326 D89 -0.00098 -0.00000 0.00001 0.00038 0.00039 -0.00059 D90 3.14012 0.00001 -0.00000 0.00029 0.00029 3.14041 D91 -0.00076 0.00001 -0.00001 0.00023 0.00022 -0.00054 D92 -3.14072 0.00000 0.00001 0.00049 0.00050 -3.14022 D93 3.13737 0.00001 -0.00002 -0.00048 -0.00050 3.13687 D94 -0.00259 -0.00000 -0.00001 -0.00021 -0.00022 -0.00281 D95 -0.00002 -0.00000 0.00002 0.00043 0.00045 0.00043 D96 -3.14047 -0.00000 0.00003 0.00079 0.00082 -3.13965 D97 3.13995 0.00000 -0.00000 0.00016 0.00016 3.14011 D98 -0.00050 0.00000 0.00001 0.00052 0.00053 0.00003 D99 0.00028 -0.00001 -0.00001 -0.00068 -0.00069 -0.00041 D100 -3.14085 -0.00001 0.00001 -0.00011 -0.00011 -3.14095 D101 3.14074 -0.00001 -0.00002 -0.00103 -0.00106 3.13968 D102 -0.00039 -0.00001 -0.00001 -0.00047 -0.00048 -0.00087 D103 0.00022 0.00001 -0.00000 0.00027 0.00026 0.00049 D104 -3.14087 -0.00000 0.00001 0.00035 0.00036 -3.14051 D105 3.14135 0.00001 -0.00002 -0.00030 -0.00032 3.14103 D106 0.00026 -0.00000 -0.00000 -0.00022 -0.00022 0.00004 Item Value Threshold Converged? Maximum Force 0.003327 0.000002 NO RMS Force 0.000624 0.000001 NO Maximum Displacement 0.728460 0.000006 NO RMS Displacement 0.107286 0.000004 NO Predicted change in Energy=-8.756563D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.136915 5.352611 7.774729 2 9 0 0.279112 7.407586 0.898048 3 9 0 2.506058 10.152219 5.047196 4 8 0 2.564880 5.909533 5.040026 5 1 0 1.625827 5.699133 5.048125 6 7 0 4.957799 6.144970 1.672629 7 7 0 4.814238 8.192303 2.642957 8 7 0 4.634121 7.206796 3.567096 9 7 0 1.748956 7.744620 8.769681 10 7 0 0.166075 9.105435 16.086875 11 6 0 5.006922 7.498389 1.530640 12 6 0 4.712107 6.002533 2.968083 13 6 0 4.258973 7.518383 4.927943 14 6 0 2.738126 7.310060 5.149167 15 6 0 1.949787 8.082832 4.040423 16 6 0 1.399520 7.384288 2.966286 17 6 0 0.795736 8.099058 1.941343 18 6 0 0.684521 9.492518 1.973394 19 6 0 1.254021 10.178865 3.031180 20 6 0 1.879558 9.476857 4.028376 21 6 0 2.341851 7.836110 6.468749 22 6 0 2.051245 7.126715 7.615217 23 6 0 1.779423 5.521033 9.410435 24 6 0 1.607571 6.866836 9.775936 25 6 0 1.294799 7.332988 11.129575 26 6 0 1.183390 6.431137 12.199383 27 6 0 0.892135 6.883330 13.474391 28 6 0 0.707410 8.257472 13.697659 29 6 0 0.816418 9.170101 12.635231 30 6 0 1.107833 8.704900 11.366254 31 6 0 0.410075 8.728209 15.007145 32 1 0 5.201206 7.988292 0.588909 33 1 0 4.594691 5.082220 3.514822 34 1 0 1.465033 6.308052 2.896614 35 1 0 0.126416 9.984473 1.180743 36 1 0 2.297281 8.913713 6.574206 37 1 0 1.706220 4.646554 10.037734 38 1 0 1.326952 5.370677 12.045743 39 1 0 0.809045 6.183310 14.293984 40 1 0 0.674165 10.227793 12.810630 41 1 0 1.194616 9.400245 10.542753 42 1 0 4.542230 8.545898 5.131561 43 1 0 4.791744 6.856951 5.609128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.413710 0.000000 3 F 5.532806 5.450480 0.000000 4 O 2.823459 4.962346 4.243100 0.000000 5 H 2.795650 4.685680 4.539249 0.962368 0.000000 6 N 6.769110 4.907575 5.784184 4.137735 4.763904 7 N 6.447248 4.922181 3.866437 4.002074 4.708152 8 N 5.232420 5.111775 3.923629 2.852048 3.676456 9 N 2.619571 8.014777 4.497402 4.235990 4.248430 10 N 9.330577 15.283846 11.333392 11.747380 11.644216 11 C 7.199303 4.770808 5.065896 4.561121 5.200176 12 C 5.491618 5.090252 5.138993 2.985328 3.734133 13 C 4.159073 5.664947 3.166074 2.338998 3.202744 14 C 3.329660 4.912055 2.853440 1.415416 1.960231 15 C 4.629705 3.622379 2.367571 2.469975 2.608148 16 C 5.271868 2.352332 3.635389 2.798815 2.687939 17 C 6.585600 1.354068 4.097194 4.186374 4.012579 18 C 7.273498 2.380687 3.633382 5.077181 4.972907 19 C 6.824478 3.630523 2.373316 4.897041 4.926897 20 C 5.577706 4.079494 1.373539 3.770797 3.921156 21 C 2.813423 5.955774 2.722524 2.408878 2.664120 22 C 1.783320 6.952677 3.994404 2.894299 2.967985 23 C 1.682765 8.847076 6.404196 4.457393 4.368645 24 C 2.564743 8.993003 5.827692 4.925618 4.869913 25 C 3.985730 10.282088 6.812528 6.381375 6.305799 26 C 4.652955 11.379427 8.170048 7.310060 7.202227 27 C 6.031477 12.602184 9.181938 8.653605 8.540643 28 C 6.750022 12.834944 9.036355 9.160657 9.066589 29 C 6.319923 11.880936 7.835669 8.448407 8.382538 30 C 5.019552 10.580791 6.631761 7.068113 7.015818 31 C 8.166056 14.171373 10.277233 10.579773 10.480240 32 H 8.244556 4.965863 5.641163 5.575293 6.156962 33 H 4.925503 5.556893 5.693456 2.670360 3.397903 34 H 5.016004 2.570924 4.526186 2.441863 2.241793 35 H 8.305234 2.596841 4.543159 6.119257 5.963977 36 H 3.761439 6.209686 1.977181 3.383847 3.621229 37 H 2.409399 9.653694 7.473791 5.225850 5.100057 38 H 4.347174 11.380601 8.557633 7.134627 7.011695 39 H 6.704773 13.462199 10.204665 9.423039 9.294486 40 H 7.160122 12.248235 7.976995 9.088700 9.037196 41 H 4.993318 9.890864 5.699692 6.659032 6.638909 42 H 4.792595 6.114946 2.594875 3.296773 4.076326 43 H 3.741789 6.546857 4.049558 2.486042 3.417352 6 7 8 9 10 6 N 0.000000 7 N 2.270180 0.000000 8 N 2.195734 1.362974 0.000000 9 N 7.951333 6.865357 5.973301 0.000000 10 N 15.475640 14.254058 13.428072 7.609116 0.000000 11 C 1.361733 1.325101 2.090732 7.942210 15.424019 12 C 1.326217 2.216129 1.347274 6.743417 14.226634 13 C 3.601623 2.446150 1.445589 4.594597 11.991343 14 C 4.286105 3.371896 2.471520 3.778283 11.378588 15 C 4.290675 3.189040 2.863063 4.745588 12.220653 16 C 3.983818 3.523880 3.294711 5.825062 13.290357 17 C 4.605805 4.080358 4.262911 6.903656 14.195257 18 C 5.436676 4.381032 4.833607 7.097725 14.128304 19 C 5.642335 4.095399 4.532712 6.253072 13.144848 20 C 5.111417 3.490245 3.599107 5.049523 12.185293 21 C 5.718908 4.569055 3.751018 2.377852 9.942511 22 C 6.687768 5.787312 4.802598 1.343865 8.901583 23 C 8.388385 7.883181 6.718312 2.314268 7.747624 24 C 8.798221 7.932148 6.915582 1.342774 6.849612 25 C 10.210915 9.227544 8.267895 2.438196 5.384274 26 C 11.186626 10.373526 9.328750 3.715906 4.826945 27 C 12.504254 11.593803 10.595357 4.859038 3.505708 28 C 12.927870 11.793080 10.915644 5.062885 2.592380 29 C 12.102938 10.806674 10.032971 4.224228 3.512971 30 C 10.739732 9.491897 8.689412 2.841719 4.830279 31 C 14.323555 13.136095 12.289507 6.454921 1.169466 32 H 2.152100 2.100113 3.130801 8.882704 16.333630 33 H 2.157536 3.237432 2.125585 6.542180 13.923196 34 H 3.704612 3.851223 3.361608 6.052872 13.546056 35 H 6.190800 5.227391 5.807717 8.077225 14.932081 36 H 6.226536 4.723370 4.173380 2.547067 9.750367 37 H 9.099066 8.770111 7.549610 3.347805 7.671099 38 H 11.017444 10.418019 9.284189 4.067711 5.623771 39 H 13.285791 12.482951 11.434372 5.817134 3.488077 40 H 12.612456 11.165349 10.500029 4.863187 3.500231 41 H 10.170421 8.773116 8.080916 2.488407 5.646423 42 H 4.231000 2.528274 2.061356 4.656216 11.810280 43 H 4.003812 3.252975 2.077771 4.476116 11.672004 11 12 13 14 15 11 C 0.000000 12 C 2.095409 0.000000 13 C 3.478720 2.518766 0.000000 14 C 4.275119 3.219216 1.550907 0.000000 15 C 3.998332 3.620493 2.537447 1.564599 0.000000 16 C 3.884257 3.589217 3.470238 2.561708 1.394463 17 C 4.273590 4.559339 4.609878 3.832171 2.395461 18 C 4.780768 5.421333 5.040167 4.366459 2.803698 19 C 4.849829 5.422553 4.439100 3.862445 2.428171 20 C 4.464687 4.606352 3.210367 2.586179 1.395845 21 C 5.621529 4.608122 2.479998 1.474809 2.472116 22 C 6.774677 5.471730 3.499844 2.566481 3.701839 23 C 8.741731 7.094814 5.498210 4.719972 5.952216 24 C 8.940881 7.532066 5.563945 4.783470 5.872978 25 C 10.293045 8.947517 6.876114 6.152154 7.158726 26 C 11.383343 9.892040 7.969640 7.272912 8.359671 27 C 12.647646 11.213853 9.207641 8.538099 9.568552 28 C 12.926654 11.672453 9.490405 8.837314 9.738389 29 C 11.986113 10.893284 8.601259 7.949458 8.737129 30 C 10.648844 9.530102 7.265628 6.576899 7.400247 31 C 14.291944 13.071947 10.856704 10.227937 11.093071 32 H 1.079170 3.137343 4.464956 5.227113 4.742743 33 H 3.153535 1.076888 2.836283 3.328841 4.034284 34 H 3.978412 3.262198 3.660231 2.774668 2.166363 35 H 5.488386 6.330797 6.099273 5.451780 3.888275 36 H 5.897700 5.225943 2.916396 2.190156 2.689085 37 H 9.560243 7.800898 6.393271 5.661906 6.916291 38 H 11.341813 9.708884 7.992025 7.301738 8.475191 39 H 13.500169 11.980927 10.070112 9.413745 10.490234 40 H 12.387922 11.446988 9.073506 8.454059 9.118367 41 H 9.968396 9.016253 6.667667 5.986825 6.677287 42 H 3.778868 3.343381 1.085119 2.186869 2.850574 43 H 4.134224 2.776957 1.088738 2.152723 3.469920 16 17 18 19 20 16 C 0.000000 17 C 1.387790 0.000000 18 C 2.437559 1.398259 0.000000 19 C 2.799115 2.392356 1.383588 0.000000 20 C 2.395270 2.725566 2.377249 1.370588 0.000000 21 C 3.655049 4.791349 5.069384 4.299856 2.976775 22 C 4.701452 5.891910 6.268583 5.564583 4.291629 23 C 6.718861 7.962486 8.501829 7.916208 6.680204 24 C 6.832450 7.972345 8.284074 7.522384 6.318277 25 C 8.164122 9.233609 9.427177 8.583978 7.440776 26 C 9.284680 10.399982 10.686056 9.904868 8.747938 27 C 10.532268 11.597348 11.795080 10.956832 9.845232 28 C 10.789061 11.757715 11.789159 10.851927 9.816103 29 C 9.849753 10.747409 10.667527 9.666794 8.677691 30 C 8.508146 9.449518 9.435325 8.465660 7.418621 31 C 12.155962 13.086625 13.059026 12.092989 11.101947 32 H 4.524330 4.609719 4.957816 5.132598 5.007904 33 H 3.976119 5.099922 6.092304 6.113082 5.191196 34 H 1.080477 2.137336 3.406224 3.878896 3.390287 35 H 3.401459 2.140395 1.087104 2.175638 3.382336 36 H 4.020225 4.937785 4.909530 3.904105 2.640620 37 H 7.589113 8.848746 9.463658 8.938834 7.711956 38 H 9.300346 10.479749 10.902042 10.216963 9.024648 39 H 11.406479 12.500321 12.757873 11.958814 10.834028 40 H 10.272428 11.076448 10.862156 9.796748 8.896340 41 H 7.842763 8.708413 8.585024 7.552053 6.550735 42 H 3.989283 4.940989 5.074646 4.229716 3.028782 43 H 4.332423 5.564491 6.085562 5.495127 4.224159 21 22 23 24 25 21 C 0.000000 22 C 1.379160 0.000000 23 C 3.785422 2.423821 0.000000 24 C 3.523654 2.221055 1.405101 0.000000 25 C 4.803410 3.600759 2.544304 1.465423 0.000000 26 C 6.012998 4.717158 2.993623 2.498572 1.403651 27 C 7.217235 5.977682 4.377085 3.767053 2.421258 28 C 7.423347 6.330924 5.197846 4.257238 2.791908 29 C 6.490915 5.558846 4.964110 3.755866 2.422981 30 C 5.124758 4.177436 3.796481 2.481397 1.404676 31 C 8.799534 7.739432 6.594260 5.680164 4.214846 32 H 6.539999 7.748134 9.778307 9.928410 11.260332 33 H 4.624379 5.240450 6.548018 7.163049 8.598820 34 H 3.982954 4.824839 6.568721 6.903450 8.298260 35 H 6.122632 7.298918 9.506974 9.262333 10.362179 36 H 1.083668 2.082691 4.452263 3.862186 4.924941 37 H 4.828555 3.484082 1.078692 2.237838 2.928875 38 H 6.181524 4.820563 2.678094 2.732995 2.165886 39 H 8.143436 6.858498 5.022878 4.638708 3.401647 40 H 6.980027 6.205268 5.910712 4.623489 3.404560 41 H 4.512225 3.804368 4.083189 2.678937 2.151267 42 H 2.670869 3.793104 5.923823 5.744710 6.927708 43 H 2.774830 3.406979 5.030774 5.244172 6.552143 26 27 28 29 30 26 C 0.000000 27 C 1.383818 0.000000 28 C 2.409749 1.404364 0.000000 29 C 2.797599 2.437057 1.404823 0.000000 30 C 2.422770 2.794438 2.407484 1.382620 0.000000 31 C 3.709189 2.446486 1.422939 2.446703 3.707222 32 H 12.384291 13.631752 13.860230 12.873885 11.550774 33 H 9.427520 10.777102 11.352680 10.684942 9.323463 34 H 9.307845 10.608889 11.001673 10.171170 8.809499 35 H 11.625568 12.701858 12.648845 11.504113 10.312377 36 H 6.248724 7.328672 7.328160 6.244575 4.941873 37 H 2.851458 4.180491 5.237499 5.291618 4.311983 38 H 1.081106 2.125611 3.383230 3.878630 3.409804 39 H 2.142173 1.081048 2.160575 3.416495 3.875474 40 H 3.879115 3.416654 2.161039 1.081533 2.143244 41 H 3.400023 3.875675 3.390683 2.138800 1.081291 42 H 8.106055 9.256897 9.389733 8.400975 7.119815 43 H 7.525490 8.778952 9.168838 8.397620 7.080298 31 32 33 34 35 31 C 0.000000 32 H 15.211441 0.000000 33 H 12.762356 4.168223 0.000000 34 H 12.394961 4.701882 3.417543 0.000000 35 H 13.886254 5.485298 7.031749 4.272257 0.000000 36 H 8.643519 6.716618 5.414634 4.583317 5.911737 37 H 6.560102 10.614256 7.147129 7.335826 10.461140 38 H 4.569857 12.374198 9.139909 9.198059 11.864932 39 H 2.672880 14.504417 11.477537 11.416914 13.670111 40 H 2.672671 13.224217 11.325171 10.690068 11.645321 41 H 4.582350 10.822448 8.921752 8.252165 9.440848 42 H 10.706779 4.623944 3.822782 4.412718 6.097366 43 H 10.536762 5.162382 2.752202 4.327358 7.152432 36 37 38 39 40 36 H 0.000000 37 H 5.527569 0.000000 38 H 6.590323 2.168016 0.000000 39 H 8.322555 4.613264 2.446056 0.000000 40 H 6.576800 6.316986 4.960117 4.310032 0.000000 41 H 4.147523 4.807740 4.302780 4.956720 2.469610 42 H 2.693754 6.878835 8.259901 10.171947 8.761211 43 H 3.374017 5.832570 7.459478 9.578226 8.954255 41 42 43 41 H 0.000000 42 H 6.420080 0.000000 43 H 6.614252 1.772815 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): 0.3497570 0.0572732 0.0542295 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 2810.3996266595 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-23567.chk" B after Tr= 0.035602 -0.008360 0.003917 Rot= 0.999998 -0.000176 0.000031 -0.001781 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= 36897147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 565. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2295 2120. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 565. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2655 628. Restarting incremental Fock formation. Error on total polarization charges = 0.00966 SCF Done: E(RM06L) = -1754.61470435 A.U. after 25 cycles NFock= 25 Conv=0.50D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000431514 -0.000621964 -0.002303322 2 9 -0.000262851 0.001515195 0.001578912 3 9 0.003627504 0.005270310 -0.003555041 4 8 0.004477375 0.000861780 -0.000375674 5 1 -0.004976867 0.000554391 -0.001060249 6 7 -0.000262717 -0.001700112 0.001268791 7 7 -0.000855581 0.003186520 0.001834967 8 7 0.000901465 0.002900897 -0.000767902 9 7 -0.000361113 -0.001749095 0.001738886 10 7 0.000251366 -0.000031803 -0.001262645 11 6 -0.000909046 -0.004172597 0.006241265 12 6 0.001794154 0.001715016 -0.006057526 13 6 -0.001906179 -0.000640924 -0.004585592 14 6 -0.002394538 0.002544880 0.000146515 15 6 0.000603541 0.001580835 0.001528564 16 6 -0.000544194 0.000926639 0.000292454 17 6 0.000537277 0.000788850 -0.001722022 18 6 0.001266239 -0.001798165 0.000664404 19 6 -0.001044300 -0.002893413 -0.001288220 20 6 -0.000312795 -0.001523811 -0.000251758 21 6 -0.000485409 -0.003620761 0.004449972 22 6 0.001755694 0.001072890 -0.002656656 23 6 -0.000398646 0.001840006 0.001743156 24 6 -0.000325310 0.000059957 0.000382717 25 6 0.000125839 -0.000354927 -0.000426376 26 6 -0.000340904 0.003618899 -0.000096638 27 6 0.000136278 0.002631864 -0.002105018 28 6 -0.000130277 0.000521379 0.000349025 29 6 0.000399666 -0.003896041 0.000171140 30 6 0.000112139 -0.002226860 0.000432538 31 6 -0.000593567 0.000001215 0.002878974 32 1 0.000109553 0.000608208 -0.001188423 33 1 -0.000413435 -0.002339810 0.000368916 34 1 0.000453553 -0.002358945 0.000208354 35 1 -0.000777828 0.000701612 -0.001100326 36 1 -0.000742434 -0.002368076 0.001401582 37 1 -0.000370112 -0.001353983 0.001651061 38 1 0.000409110 -0.002450927 -0.000712513 39 1 -0.000308556 -0.000893900 0.002106519 40 1 -0.000371007 0.001832726 0.000837685 41 1 0.000323357 0.000816691 -0.002160272 42 1 0.000065302 0.003038008 -0.000311484 43 1 0.001306739 -0.001592653 0.001711257 ------------------------------------------------------------------- Cartesian Forces: Max 0.006241265 RMS 0.001942885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014274642 RMS 0.002364631 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= 2.20D-03 DEPred=-8.76D-04 R=-2.51D+00 Trust test=-2.51D+00 RLast= 4.42D-01 DXMaxT set to 2.35D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00953 0.01096 0.01164 0.01219 Eigenvalues --- 0.01390 0.01436 0.01489 0.01570 0.01681 Eigenvalues --- 0.01753 0.01766 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 --- 0.02197 0.02208 0.02209 0.02212 0.02262 Eigenvalues --- 0.02283 0.02322 0.02420 0.02439 0.02474 Eigenvalues --- 0.02517 0.03072 0.04454 0.05504 0.06576 Eigenvalues --- 0.06967 0.07354 0.09245 0.12547 0.12904 Eigenvalues --- 0.15990 0.15994 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16104 Eigenvalues --- 0.16455 0.17414 0.18910 0.22003 0.22035 Eigenvalues --- 0.22122 0.22972 0.23478 0.23518 0.23648 Eigenvalues --- 0.23735 0.24071 0.24649 0.24857 0.24956 Eigenvalues --- 0.24961 0.24992 0.24998 0.25000 0.25000 Eigenvalues --- 0.26377 0.26415 0.26853 0.27746 0.32817 Eigenvalues --- 0.34190 0.34338 0.34758 0.34839 0.35040 Eigenvalues --- 0.35136 0.35148 0.35171 0.35304 0.35407 Eigenvalues --- 0.35589 0.35606 0.35763 0.36263 0.37760 Eigenvalues --- 0.39533 0.41383 0.41458 0.41793 0.42313 Eigenvalues --- 0.43450 0.43968 0.44229 0.45131 0.45338 Eigenvalues --- 0.46113 0.46459 0.46666 0.46971 0.48102 Eigenvalues --- 0.48461 0.48729 0.50443 0.51238 0.51769 Eigenvalues --- 0.53136 0.53612 0.53813 0.55021 0.56190 Eigenvalues --- 0.58522 0.62394 1.22448 RFO step: Lambda=-4.13901835D-04 EMin= 2.31014319D-03 Quartic linear search produced a step of -0.78612. Iteration 1 RMS(Cart)= 0.09018803 RMS(Int)= 0.00397694 Iteration 2 RMS(Cart)= 0.00665018 RMS(Int)= 0.00002965 Iteration 3 RMS(Cart)= 0.00003312 RMS(Int)= 0.00002488 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36999 0.00107 0.01003 -0.00612 0.00390 3.37389 R2 3.17997 0.00341 0.01647 -0.00744 0.00903 3.18899 R3 2.55882 -0.00189 -0.00991 0.00546 -0.00445 2.55437 R4 2.59561 0.00161 -0.01258 0.00991 -0.00267 2.59295 R5 1.81861 0.00472 0.00747 -0.00130 0.00617 1.82479 R6 2.67475 -0.00123 0.00772 -0.00779 -0.00008 2.67467 R7 2.57330 -0.00069 -0.00092 0.00000 -0.00091 2.57240 R8 2.50619 -0.00465 -0.00631 -0.00025 -0.00656 2.49962 R9 2.57565 -0.00272 0.00078 -0.00388 -0.00311 2.57254 R10 2.50408 0.00002 -0.00103 0.00066 -0.00036 2.50371 R11 2.54598 0.00299 0.00532 -0.00057 0.00474 2.55072 R12 2.73177 -0.00155 -0.00501 0.00145 -0.00356 2.72821 R13 2.53954 0.00141 -0.00365 0.00394 0.00029 2.53982 R14 2.53748 0.00003 0.00381 -0.00249 0.00132 2.53880 R15 2.20997 -0.00123 -0.00088 0.00015 -0.00073 2.20924 R16 2.03934 0.00133 0.00358 -0.00103 0.00255 2.04189 R17 2.03502 0.00223 0.00505 -0.00062 0.00442 2.03945 R18 2.93079 0.00019 -0.00201 0.00156 -0.00045 2.93034 R19 2.05058 0.00284 0.00528 -0.00127 0.00401 2.05459 R20 2.05742 0.00268 0.00617 -0.00040 0.00577 2.06318 R21 2.95666 0.00189 -0.00093 0.00044 -0.00049 2.95618 R22 2.78698 0.00331 0.00080 0.00101 0.00181 2.78879 R23 2.63515 0.00174 0.00099 0.00150 0.00252 2.63767 R24 2.63776 0.00345 0.00040 -0.00034 0.00003 2.63780 R25 2.62254 -0.00018 0.00114 -0.00088 0.00031 2.62285 R26 2.04181 0.00236 0.00418 -0.00043 0.00375 2.04555 R27 2.64233 -0.00377 0.00139 -0.00494 -0.00353 2.63879 R28 2.61460 -0.00184 -0.01321 0.00799 -0.00525 2.60935 R29 2.05433 0.00152 0.00224 0.00054 0.00278 2.05711 R30 2.59004 0.00080 -0.00586 0.00477 -0.00114 2.58890 R31 2.60623 0.00093 0.00348 -0.00133 0.00215 2.60838 R32 2.04784 -0.00219 0.00189 -0.00084 0.00106 2.04889 R33 2.65526 -0.00082 -0.00847 0.00506 -0.00341 2.65185 R34 2.03843 0.00208 0.00413 -0.00003 0.00410 2.04254 R35 2.76925 -0.00013 0.00032 -0.00044 -0.00011 2.76913 R36 2.65252 -0.00064 -0.00106 0.00006 -0.00099 2.65152 R37 2.65445 -0.00157 -0.00109 -0.00116 -0.00225 2.65220 R38 2.61504 0.00130 0.00023 0.00136 0.00160 2.61663 R39 2.04299 0.00256 0.00601 -0.00071 0.00530 2.04830 R40 2.65386 -0.00115 -0.00064 -0.00094 -0.00158 2.65228 R41 2.04289 0.00220 0.00503 -0.00051 0.00453 2.04741 R42 2.65473 -0.00063 -0.00112 0.00009 -0.00103 2.65370 R43 2.68896 0.00155 0.00184 0.00061 0.00245 2.69141 R44 2.61277 0.00162 0.00112 0.00108 0.00220 2.61497 R45 2.04380 0.00198 0.00480 -0.00068 0.00413 2.04793 R46 2.04334 0.00220 0.00445 -0.00002 0.00442 2.04777 A1 1.54796 0.00074 -0.00164 0.00314 0.00147 1.54943 A2 1.91252 -0.00278 -0.01533 0.00284 -0.01249 1.90003 A3 1.78778 -0.00214 -0.00098 -0.00715 -0.00813 1.77965 A4 1.78209 -0.00354 -0.00190 -0.00868 -0.01059 1.77151 A5 1.91473 0.00118 -0.00201 0.00563 0.00364 1.91837 A6 2.11382 -0.00255 -0.00715 -0.00084 -0.00796 2.10586 A7 2.24751 0.00137 0.00760 -0.00378 0.00386 2.25137 A8 1.94645 0.00213 0.00452 0.00099 0.00549 1.95193 A9 2.01274 0.00391 0.00318 0.00942 0.01261 2.02535 A10 2.15158 -0.00195 -0.00211 -0.00421 -0.00632 2.14526 A11 2.11878 -0.00196 -0.00104 -0.00524 -0.00628 2.11250 A12 1.92732 0.00060 0.00168 0.00074 0.00240 1.92972 A13 2.22422 -0.00116 -0.00378 -0.00128 -0.00504 2.21918 A14 2.13158 0.00056 0.00214 0.00050 0.00265 2.13423 A15 1.93886 0.00252 0.00672 -0.00320 0.00350 1.94236 A16 1.88915 -0.00116 -0.00463 -0.00200 -0.00665 1.88250 A17 1.90821 -0.00046 0.00243 0.00046 0.00288 1.91109 A18 1.93521 -0.00129 -0.00462 -0.00034 -0.00496 1.93025 A19 1.88495 -0.00027 -0.00200 0.00445 0.00245 1.88740 A20 1.90724 0.00066 0.00221 0.00071 0.00293 1.91017 A21 1.81516 0.00441 0.00077 0.00078 0.00155 1.81670 A22 1.95239 -0.00408 -0.00906 -0.00229 -0.01131 1.94108 A23 1.97039 -0.00495 -0.00947 -0.00304 -0.01247 1.95792 A24 1.90357 -0.00456 -0.00376 0.00142 -0.00236 1.90121 A25 1.92112 -0.00062 0.01400 -0.00523 0.00874 1.92986 A26 1.89917 0.00928 0.00750 0.00790 0.01541 1.91458 A27 2.09124 -0.01193 -0.00227 -0.00537 -0.00762 2.08362 A28 2.12320 0.01427 -0.00501 0.01140 0.00640 2.12960 A29 2.06438 -0.00246 0.00562 -0.00597 -0.00032 2.06406 A30 2.07438 0.00251 0.00644 -0.00184 0.00472 2.07910 A31 2.12318 -0.00172 -0.00169 0.00146 -0.00021 2.12297 A32 2.08493 -0.00077 -0.00551 0.00078 -0.00471 2.08021 A33 2.06238 0.00098 0.00500 -0.00139 0.00355 2.06593 A34 2.09004 -0.00083 -0.00029 -0.00142 -0.00176 2.08828 A35 2.13052 -0.00016 -0.00497 0.00271 -0.00221 2.12831 A36 2.07048 -0.00094 -0.01577 0.00913 -0.00664 2.06384 A37 2.06588 0.00050 0.00898 -0.00546 0.00353 2.06941 A38 2.14632 0.00046 0.00654 -0.00357 0.00298 2.14930 A39 2.08291 0.00390 0.03611 -0.02026 0.01572 2.09863 A40 2.05071 0.00785 0.01201 -0.00345 0.00863 2.05934 A41 2.08979 -0.00509 0.01486 -0.01284 0.00209 2.09187 A42 2.14215 -0.00289 -0.02796 0.01630 -0.01172 2.13043 A43 2.23564 -0.00317 -0.00072 -0.00244 -0.00315 2.23249 A44 2.04072 0.00343 0.00393 -0.00051 0.00343 2.04415 A45 2.00637 -0.00026 -0.00302 0.00283 -0.00019 2.00618 A46 1.97293 -0.00207 -0.00326 -0.00159 -0.00485 1.96808 A47 2.18455 0.00073 -0.00048 0.00082 0.00036 2.18491 A48 2.12353 0.00137 0.00423 0.00061 0.00486 2.12839 A49 1.95486 -0.00062 -0.00183 -0.00001 -0.00185 1.95301 A50 2.09272 0.00091 0.00335 -0.00010 0.00327 2.09600 A51 2.23559 -0.00029 -0.00159 0.00014 -0.00143 2.23416 A52 2.00238 -0.00017 0.00209 -0.00233 -0.00026 2.00212 A53 2.10221 -0.00060 -0.00582 0.00356 -0.00226 2.09995 A54 2.17860 0.00077 0.00373 -0.00125 0.00249 2.18108 A55 2.11365 0.00171 0.00491 -0.00004 0.00486 2.11851 A56 2.08832 -0.00085 -0.00125 -0.00074 -0.00199 2.08633 A57 2.08120 -0.00086 -0.00366 0.00078 -0.00287 2.07833 A58 2.10480 0.00059 0.00236 -0.00046 0.00190 2.10670 A59 2.10759 -0.00067 -0.00365 0.00085 -0.00280 2.10479 A60 2.07079 0.00007 0.00129 -0.00039 0.00090 2.07169 A61 2.08737 0.00068 0.00270 -0.00052 0.00218 2.08955 A62 2.09799 0.00037 0.00220 -0.00002 0.00218 2.10017 A63 2.09782 -0.00106 -0.00490 0.00054 -0.00436 2.09346 A64 2.10043 -0.00164 -0.00619 0.00102 -0.00518 2.09526 A65 2.09150 0.00047 0.00200 -0.00006 0.00194 2.09344 A66 2.09125 0.00117 0.00419 -0.00095 0.00324 2.09449 A67 2.08505 0.00121 0.00462 -0.00068 0.00395 2.08900 A68 2.09724 -0.00116 -0.00514 0.00061 -0.00453 2.09271 A69 2.10089 -0.00006 0.00051 0.00007 0.00059 2.10148 A70 2.10751 0.00001 0.00016 -0.00013 0.00002 2.10753 A71 2.08181 -0.00081 -0.00532 0.00139 -0.00394 2.07788 A72 2.09386 0.00079 0.00517 -0.00125 0.00392 2.09778 A73 3.13280 0.00085 0.00952 -0.00907 0.00045 3.13325 A74 3.14163 0.00001 0.00036 -0.00097 -0.00061 3.14102 D1 -0.01293 -0.00002 -0.00790 0.02236 0.01443 0.00149 D2 3.05860 0.00043 0.00100 0.01991 0.02089 3.07949 D3 0.00293 0.00008 0.00891 -0.02336 -0.01447 -0.01154 D4 -3.14088 -0.00009 0.00027 -0.00712 -0.00683 3.13548 D5 -3.01055 0.00212 0.01373 -0.00125 0.01249 -2.99807 D6 -0.95859 -0.00270 0.00534 -0.00024 0.00509 -0.95350 D7 1.19059 0.00270 0.00137 0.00615 0.00753 1.19812 D8 0.00388 -0.00005 -0.00222 0.00630 0.00408 0.00796 D9 3.13150 0.00015 0.00073 0.00389 0.00461 3.13611 D10 -0.01133 -0.00000 0.00050 -0.00513 -0.00460 -0.01592 D11 -3.14096 -0.00018 -0.00438 -0.00170 -0.00605 3.13617 D12 -0.01174 -0.00008 -0.00237 0.00114 -0.00124 -0.01298 D13 -3.03605 -0.00023 0.00890 -0.00690 0.00209 -3.03395 D14 0.00482 0.00010 0.00292 -0.00472 -0.00180 0.00302 D15 -3.12308 -0.00010 0.00003 -0.00236 -0.00232 -3.12540 D16 0.01527 0.00010 0.00124 0.00278 0.00404 0.01931 D17 -3.13753 0.00025 0.00579 -0.00045 0.00535 -3.13218 D18 3.02801 -0.00008 -0.01268 0.01195 -0.00068 3.02733 D19 -0.12479 0.00007 -0.00813 0.00873 0.00062 -0.12417 D20 1.74379 -0.00069 -0.01936 0.00523 -0.01413 1.72966 D21 -0.38477 0.00009 -0.01477 0.00899 -0.00578 -0.39055 D22 -2.46077 0.00024 -0.01610 0.00904 -0.00706 -2.46783 D23 -1.25603 -0.00077 -0.00460 -0.00523 -0.00982 -1.26585 D24 2.89860 0.00001 -0.00000 -0.00147 -0.00148 2.89712 D25 0.82260 0.00016 -0.00134 -0.00142 -0.00276 0.81984 D26 0.01950 -0.00001 0.00458 -0.01462 -0.01007 0.00944 D27 -3.05480 -0.00042 -0.00380 -0.01228 -0.01610 -3.07090 D28 -0.01756 0.00006 0.00233 -0.00352 -0.00120 -0.01875 D29 3.12664 0.00012 0.00211 0.00285 0.00494 3.13157 D30 1.18442 0.00019 -0.00487 0.03041 0.02555 1.20996 D31 -0.90106 0.00475 0.00701 0.03197 0.03898 -0.86209 D32 -2.98347 -0.00343 -0.00841 0.02459 0.01617 -2.96729 D33 -2.99725 -0.00046 -0.00936 0.02551 0.01617 -2.98109 D34 1.20045 0.00411 0.00253 0.02707 0.02960 1.23005 D35 -0.88195 -0.00407 -0.01289 0.01969 0.00680 -0.87516 D36 -0.90810 -0.00058 -0.01062 0.02895 0.01834 -0.88976 D37 -2.99358 0.00398 0.00127 0.03051 0.03177 -2.96181 D38 1.20720 -0.00420 -0.01415 0.02313 0.00896 1.21617 D39 -0.20367 0.00242 0.12198 -0.00119 0.12076 -0.08291 D40 3.03991 0.00387 0.13895 -0.00149 0.13749 -3.10578 D41 1.79453 0.00277 0.11569 -0.00069 0.11495 1.90948 D42 -1.24507 0.00422 0.13266 -0.00099 0.13168 -1.11339 D43 -2.39267 0.00485 0.13502 -0.00147 0.13353 -2.25914 D44 0.85092 0.00630 0.15199 -0.00178 0.15026 1.00118 D45 0.19930 0.00154 0.01263 -0.00280 0.00986 0.20916 D46 -2.97689 0.00161 0.02132 -0.00745 0.01388 -2.96301 D47 -1.82034 -0.00054 0.00852 0.00145 0.00997 -1.81037 D48 1.28665 -0.00047 0.01720 -0.00319 0.01400 1.30065 D49 2.37775 -0.00029 -0.00017 -0.00198 -0.00216 2.37560 D50 -0.79844 -0.00022 0.00852 -0.00663 0.00187 -0.79657 D51 -3.05429 -0.00052 0.01102 -0.00301 0.00796 -3.04633 D52 0.04689 0.00013 -0.00639 0.00882 0.00239 0.04928 D53 -0.01127 -0.00092 -0.00611 -0.00171 -0.00773 -0.01901 D54 3.08990 -0.00027 -0.02352 0.01012 -0.01330 3.07660 D55 -0.02459 0.00286 0.01532 0.00026 0.01560 -0.00898 D56 3.08149 -0.00130 -0.00867 0.00017 -0.00852 3.07297 D57 -3.06570 0.00485 0.03257 -0.00006 0.03257 -3.03313 D58 0.04038 0.00069 0.00857 -0.00014 0.00845 0.04882 D59 3.12905 0.00095 0.00787 0.00804 0.01591 -3.13822 D60 -0.03651 0.00026 -0.00205 0.00269 0.00065 -0.03586 D61 0.02697 0.00034 0.02477 -0.00355 0.02124 0.04821 D62 -3.13859 -0.00035 0.01485 -0.00890 0.00598 -3.13261 D63 -3.10979 -0.00018 -0.00364 -0.00639 -0.01000 -3.11980 D64 0.06503 -0.00051 0.00326 -0.00959 -0.00631 0.05872 D65 0.05614 0.00050 0.00633 -0.00096 0.00538 0.06152 D66 -3.05222 0.00017 0.01322 -0.00416 0.00907 -3.04315 D67 -0.02691 -0.00068 -0.00366 -0.00106 -0.00471 -0.03162 D68 3.07982 -0.00034 -0.01087 0.00227 -0.00858 3.07124 D69 3.08444 -0.00395 -0.02846 0.00167 -0.02672 3.05772 D70 -0.02087 0.00004 -0.00379 0.00155 -0.00228 -0.02315 D71 0.03232 0.00009 0.00230 0.00287 0.00519 0.03751 D72 3.09815 0.00045 0.01168 0.00014 0.01183 3.10998 D73 -3.07525 -0.00004 -0.00632 0.00750 0.00117 -3.07407 D74 -0.00942 0.00032 0.00306 0.00476 0.00781 -0.00160 D75 0.00764 -0.00011 -0.00864 0.02103 0.01240 0.02003 D76 -3.13669 -0.00018 -0.00842 0.01436 0.00593 -3.13076 D77 -3.13152 0.00008 0.00084 0.00314 0.00400 -3.12752 D78 0.00735 0.00001 0.00106 -0.00353 -0.00247 0.00488 D79 -3.10806 0.00001 -0.00367 0.00160 -0.00207 -3.11013 D80 0.02901 0.00006 -0.00221 0.00194 -0.00027 0.02873 D81 0.03641 0.00008 -0.00391 0.00864 0.00474 0.04114 D82 -3.10971 0.00013 -0.00245 0.00898 0.00653 -3.10318 D83 3.13770 0.00006 0.00196 -0.00008 0.00188 3.13958 D84 0.00038 0.00005 0.00137 0.00012 0.00149 0.00188 D85 0.00061 0.00002 0.00050 -0.00041 0.00009 0.00070 D86 -3.13671 -0.00000 -0.00009 -0.00020 -0.00029 -3.13700 D87 -3.13774 -0.00008 -0.00175 -0.00039 -0.00215 -3.13989 D88 0.00326 -0.00004 -0.00167 0.00032 -0.00136 0.00190 D89 -0.00059 -0.00002 -0.00031 -0.00007 -0.00037 -0.00096 D90 3.14041 0.00002 -0.00023 0.00064 0.00042 3.14083 D91 -0.00054 0.00001 -0.00017 0.00051 0.00034 -0.00020 D92 -3.14022 -0.00001 -0.00039 0.00015 -0.00025 -3.14046 D93 3.13687 0.00002 0.00039 0.00031 0.00071 3.13758 D94 -0.00281 0.00000 0.00017 -0.00005 0.00012 -0.00269 D95 0.00043 -0.00002 -0.00035 -0.00014 -0.00049 -0.00006 D96 -3.13965 -0.00004 -0.00064 -0.00019 -0.00083 -3.14049 D97 3.14011 -0.00000 -0.00012 0.00023 0.00010 3.14021 D98 0.00003 -0.00001 -0.00042 0.00018 -0.00024 -0.00022 D99 -0.00041 0.00002 0.00054 -0.00033 0.00021 -0.00019 D100 -3.14095 -0.00001 0.00008 -0.00040 -0.00032 -3.14128 D101 3.13968 0.00003 0.00083 -0.00028 0.00055 3.14023 D102 -0.00087 -0.00000 0.00037 -0.00035 0.00002 -0.00085 D103 0.00049 0.00000 -0.00021 0.00043 0.00022 0.00071 D104 -3.14051 -0.00003 -0.00029 -0.00028 -0.00057 -3.14108 D105 3.14103 0.00003 0.00025 0.00051 0.00076 -3.14140 D106 0.00004 -0.00000 0.00017 -0.00021 -0.00004 0.00000 Item Value Threshold Converged? Maximum Force 0.014275 0.000002 NO RMS Force 0.002365 0.000001 NO Maximum Displacement 0.583329 0.000006 NO RMS Displacement 0.091960 0.000004 NO Predicted change in Energy=-5.208557D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181217 5.362043 7.779938 2 9 0 0.046051 7.321793 1.071526 3 9 0 2.814743 10.181645 4.797194 4 8 0 2.568110 5.935065 5.059970 5 1 0 1.620598 5.748984 5.066751 6 7 0 4.939586 6.208404 1.638444 7 7 0 4.808947 8.242467 2.657091 8 7 0 4.640583 7.235258 3.557314 9 7 0 1.776731 7.743097 8.788816 10 7 0 0.095418 9.086665 16.088921 11 6 0 4.985067 7.564753 1.532338 12 6 0 4.707691 6.041977 2.930023 13 6 0 4.281536 7.523324 4.925667 14 6 0 2.760529 7.333691 5.160497 15 6 0 1.975483 8.094979 4.041878 16 6 0 1.299013 7.365770 3.062649 17 6 0 0.700505 8.042726 2.009116 18 6 0 0.718465 9.436216 1.920994 19 6 0 1.417589 10.142729 2.879480 20 6 0 2.040697 9.482638 3.905579 21 6 0 2.371178 7.855892 6.484732 22 6 0 2.086820 7.138544 7.629186 23 6 0 1.792156 5.516325 9.414755 24 6 0 1.623653 6.858464 9.788274 25 6 0 1.295058 7.319095 11.139988 26 6 0 1.166902 6.418114 12.207963 27 6 0 0.858276 6.869025 13.480252 28 6 0 0.671547 8.241666 13.705811 29 6 0 0.797714 9.152274 12.644268 30 6 0 1.106766 8.689494 11.377313 31 6 0 0.355288 8.710802 15.012844 32 1 0 5.165707 8.074792 0.597055 33 1 0 4.591424 5.106866 3.456127 34 1 0 1.265521 6.284003 3.082024 35 1 0 0.153590 9.914677 1.122881 36 1 0 2.322853 8.933260 6.596506 37 1 0 1.706506 4.636561 10.036804 38 1 0 1.311307 5.355060 12.053272 39 1 0 0.761798 6.168063 14.300737 40 1 0 0.653326 10.211662 12.821152 41 1 0 1.206550 9.385016 10.552359 42 1 0 4.576707 8.547699 5.139265 43 1 0 4.815797 6.844421 5.593245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.307691 0.000000 3 F 5.703217 5.452064 0.000000 4 O 2.806469 4.918483 4.261845 0.000000 5 H 2.797392 4.573264 4.598601 0.965635 0.000000 6 N 6.785490 5.050516 5.502664 4.171985 4.793750 7 N 6.437807 5.103610 3.509601 4.014882 4.710572 8 N 5.233352 5.224591 3.681330 2.871171 3.688864 9 N 2.617416 7.920184 4.791350 4.218952 4.225475 10 N 9.341443 15.120825 11.666053 11.733905 11.616993 11 C 7.193470 4.966412 4.713567 4.576216 5.206606 12 C 5.510631 5.179076 4.920004 3.020913 3.765846 13 C 4.150824 5.730126 3.038858 2.340178 3.201372 14 C 3.329335 4.907975 2.871545 1.415375 1.954362 15 C 4.635123 3.625398 2.372559 2.460273 2.584570 16 C 5.200579 2.352960 3.638026 2.765288 2.594964 17 C 6.533067 1.351713 4.101019 4.151855 3.931534 18 C 7.284625 2.375820 3.636285 5.052961 4.930042 19 C 6.888583 3.620427 2.373011 4.876748 4.912266 20 C 5.657713 4.084081 1.372128 3.767766 3.932554 21 C 2.816546 5.915596 2.907518 2.399647 2.648227 22 C 1.785384 6.870314 4.220250 2.877650 2.952002 23 C 1.687542 8.713097 6.643249 4.443152 4.357603 24 C 2.565847 8.870467 6.113355 4.909330 4.850128 25 C 3.988141 10.145637 7.122828 6.364183 6.281357 26 C 4.663853 11.229121 8.473431 7.300035 7.186827 27 C 6.042744 12.443520 9.497195 8.642740 8.521891 28 C 6.759238 12.683161 9.365910 9.147017 9.041434 29 C 6.319940 11.740699 8.167287 8.426524 8.347352 30 C 5.016720 10.450118 6.960005 7.044943 6.980961 31 C 8.176988 14.013754 10.609986 10.566976 10.454575 32 H 8.237718 5.196442 5.254239 5.589594 6.160793 33 H 4.956769 5.590405 5.541520 2.711462 3.439801 34 H 4.874311 2.570257 4.531392 2.393901 2.086016 35 H 8.315898 2.595621 4.544621 6.096547 5.921083 36 H 3.764859 6.189188 2.244537 3.377908 3.601795 37 H 2.417668 9.504935 7.709063 5.215108 5.093751 38 H 4.360983 11.227985 8.843467 7.128971 7.004450 39 H 6.721997 13.298700 10.518591 9.418536 9.283301 40 H 7.160105 12.115025 8.310026 9.065960 8.998992 41 H 4.982028 9.771890 6.028501 6.627393 6.594245 42 H 4.781206 6.210973 2.427202 3.296454 4.071443 43 H 3.730963 6.589712 3.971773 2.482621 3.418549 6 7 8 9 10 6 N 0.000000 7 N 2.278622 0.000000 8 N 2.196792 1.361329 0.000000 9 N 7.967858 6.858699 5.985663 0.000000 10 N 15.510211 14.259876 13.458358 7.610750 0.000000 11 C 1.361253 1.324909 2.080328 7.936101 15.431104 12 C 1.322743 2.219662 1.349785 6.768294 14.272343 13 C 3.601095 2.437573 1.443706 4.609368 12.024386 14 C 4.291785 3.359900 2.472749 3.781557 11.384471 15 C 4.256943 3.157198 2.841950 4.764111 12.233124 16 C 4.076963 3.640426 3.380505 5.758436 13.194464 17 C 4.633783 4.164020 4.309656 6.871126 14.131413 18 C 5.321322 4.324224 4.785893 7.152172 14.185927 19 C 5.424347 3.893811 4.393237 6.388073 13.317385 20 C 4.925857 3.280237 3.454188 5.190539 12.344016 21 C 5.726905 4.554447 3.755684 2.382204 9.946574 22 C 6.700181 5.774975 4.807410 1.344017 8.906625 23 C 8.417619 7.886627 6.736310 2.313126 7.756980 24 C 8.822569 7.931918 6.933160 1.343475 6.855547 25 C 10.236971 9.228194 8.288336 2.437170 5.390303 26 C 11.224609 10.383251 9.357772 3.717262 4.830225 27 C 12.542804 11.603230 10.625661 4.859746 3.507853 28 C 12.960388 11.797978 10.943404 5.064271 2.593291 29 C 12.122279 10.800992 10.050638 4.220043 3.516128 30 C 10.756017 9.484105 8.703738 2.836342 4.835268 31 C 14.358007 13.142261 12.319502 6.457203 1.169080 32 H 2.149192 2.097413 3.121491 8.871310 16.331859 33 H 2.153735 3.243111 2.131363 6.581018 13.987150 34 H 3.948214 4.070874 3.538620 5.912509 13.356774 35 H 6.075197 5.179038 5.765315 8.131230 14.989040 36 H 6.233339 4.709230 4.182316 2.553617 9.751458 37 H 9.135423 8.779969 7.572703 3.348577 7.682912 38 H 11.061702 10.433542 9.316680 4.071364 5.629362 39 H 13.333762 12.500282 11.471923 5.821692 3.487105 40 H 12.627393 11.155942 10.515507 4.859587 3.500742 41 H 10.172723 8.753167 8.083606 2.476103 5.654834 42 H 4.226078 2.511631 2.056490 4.669740 11.843454 43 H 4.007530 3.252011 2.080497 4.500580 11.724711 11 12 13 14 15 11 C 0.000000 12 C 2.085500 0.000000 13 C 3.465740 2.521625 0.000000 14 C 4.262100 3.230322 1.550667 0.000000 15 C 3.954304 3.593884 2.534907 1.564342 0.000000 16 C 3.996052 3.659112 3.520099 2.556956 1.395795 17 C 4.337424 4.572594 4.647562 3.831140 2.400088 18 C 4.675181 5.334129 5.038124 4.368640 2.806628 19 C 4.603004 5.257708 4.387523 3.859692 2.419854 20 C 4.240267 4.461246 3.146562 2.590551 1.395862 21 C 5.607439 4.624450 2.488122 1.475766 2.486217 22 C 6.764099 5.491225 3.503405 2.566396 3.714289 23 C 8.747756 7.129404 5.511530 4.726444 5.962455 24 C 8.941947 7.563964 5.581338 4.789013 5.888448 25 C 10.294826 8.982240 6.897721 6.156471 7.172737 26 C 11.395706 9.937748 7.997141 7.283179 8.375597 27 C 12.659664 11.260965 9.237302 8.547093 9.583007 28 C 12.932830 11.715234 9.520450 8.843679 9.752609 29 C 11.980364 10.923755 8.623647 7.947749 8.746778 30 C 10.640949 9.556815 7.284426 6.574339 7.410583 31 C 14.299381 13.117187 10.889291 10.234762 11.107041 32 H 1.080521 3.128075 4.452276 5.211441 4.695183 33 H 3.145970 1.079229 2.845145 3.349001 4.014358 34 H 4.228105 3.454015 3.745835 2.767118 2.169101 35 H 5.388224 6.245271 6.100794 5.455269 3.892446 36 H 5.882685 5.243097 2.935313 2.193696 2.710998 37 H 9.573359 7.841470 6.409985 5.671318 6.926193 38 H 11.360867 9.759147 8.020373 7.316117 8.492981 39 H 13.521049 12.036574 10.105307 9.428553 10.508579 40 H 12.377698 11.474258 9.095590 8.450364 9.127108 41 H 9.947428 9.029613 6.676908 5.974526 6.681453 42 H 3.760699 3.343135 1.087241 2.184666 2.859297 43 H 4.127771 2.783587 1.091789 2.156567 3.469585 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.434576 1.396389 0.000000 19 C 2.785517 2.383643 1.380807 0.000000 20 C 2.396196 2.732404 2.385168 1.369986 0.000000 21 C 3.619449 4.780920 5.104566 4.374563 3.067174 22 C 4.639561 5.858720 6.303582 5.659744 4.400245 23 C 6.634221 7.900499 8.524952 8.015842 6.792970 24 C 6.752539 7.922751 8.328161 7.652470 6.454946 25 C 8.077475 9.178778 9.476525 8.730631 7.587726 26 C 9.195231 10.337958 10.729947 10.047696 8.892942 27 C 10.438748 11.532105 11.841726 11.108841 9.995173 28 C 10.697561 11.698423 11.845297 11.017262 9.972920 29 C 9.759627 10.693316 10.727325 9.834446 8.832827 30 C 8.421570 9.399281 9.493701 8.626800 7.571534 31 C 12.062623 13.025453 13.116961 12.263663 11.260892 32 H 4.640386 4.683266 4.835727 4.851208 4.763827 33 H 4.012161 5.084522 6.008304 5.980440 5.084840 34 H 1.082460 2.136232 3.403486 3.867029 3.392699 35 H 3.401708 2.142131 1.088573 2.176083 3.389872 36 H 3.999177 4.946637 4.968646 4.012306 2.760891 37 H 7.500232 8.778256 9.480469 9.034857 7.822281 38 H 9.212731 10.415455 10.939395 10.348503 9.162632 39 H 11.314492 12.433909 12.803935 12.110869 10.985505 40 H 10.185499 11.027540 10.927900 9.971243 9.052277 41 H 7.757684 8.662842 8.645306 7.713089 6.699628 42 H 4.056176 5.007771 5.102231 4.198902 2.971101 43 H 4.363884 5.587267 6.082019 5.458129 4.184446 21 22 23 24 25 21 C 0.000000 22 C 1.380298 0.000000 23 C 3.793926 2.430366 0.000000 24 C 3.530871 2.225900 1.403299 0.000000 25 C 4.808076 3.603501 2.544310 1.465362 0.000000 26 C 6.022695 4.725513 3.001029 2.501484 1.403125 27 C 7.224963 5.984726 4.385225 3.770493 2.422845 28 C 7.428429 6.336028 5.205421 4.262259 2.797025 29 C 6.488165 5.555894 4.963748 3.755055 2.422964 30 C 5.121619 4.173058 3.793467 2.478888 1.403485 31 C 8.804736 7.745231 6.603626 5.686478 4.221259 32 H 6.520893 7.733497 9.781535 9.924924 11.256396 33 H 4.653932 5.274010 6.596121 7.209151 8.648798 34 H 3.907906 4.699090 6.400793 6.740330 8.124227 35 H 6.156763 7.333232 9.528146 9.305404 10.410688 36 H 1.084228 2.084021 4.460897 3.870535 4.930022 37 H 4.839742 3.493019 1.080864 2.237294 2.929555 38 H 6.195654 4.832678 2.686819 2.736421 2.166052 39 H 8.156520 6.870744 5.035794 4.645619 3.405815 40 H 6.975019 6.201248 5.911571 4.624264 3.406623 41 H 4.498907 3.790310 4.074782 2.672315 2.149692 42 H 2.674553 3.792751 5.934877 5.760844 6.948911 43 H 2.791771 3.417438 5.050761 5.271457 6.586902 26 27 28 29 30 26 C 0.000000 27 C 1.384663 0.000000 28 C 2.411279 1.403527 0.000000 29 C 2.793259 2.432235 1.404279 0.000000 30 C 2.419248 2.792527 2.410781 1.383782 0.000000 31 C 3.712478 2.448260 1.424234 2.449651 3.712446 32 H 12.391457 13.637618 13.858745 12.859847 11.535460 33 H 9.489012 10.840881 11.412644 10.732171 9.366070 34 H 9.127456 10.422631 10.818969 9.994114 8.638484 35 H 11.667553 12.746654 12.704226 11.564536 10.371258 36 H 6.257046 7.334304 7.331257 6.240948 4.939069 37 H 2.859901 4.190552 5.246859 5.293055 4.310790 38 H 1.083912 2.129225 3.387133 3.877098 3.408402 39 H 2.146239 1.083444 2.159146 3.413312 3.875955 40 H 3.876954 3.413158 2.159593 1.083716 2.146457 41 H 3.397809 3.876089 3.396725 2.144155 1.083632 42 H 8.131936 9.285297 9.419641 8.424450 7.139597 43 H 7.566417 8.824254 9.216335 8.437304 7.114538 31 32 33 34 35 31 C 0.000000 32 H 15.210510 0.000000 33 H 12.825401 4.160851 0.000000 34 H 12.209108 4.959178 3.547849 0.000000 35 H 13.943495 5.364978 6.946470 4.272754 0.000000 36 H 8.646128 6.694192 5.445153 4.526378 5.969041 37 H 6.571620 10.625270 7.200643 7.160831 10.475117 38 H 4.575373 12.389441 9.204981 9.019330 11.899741 39 H 2.671679 14.519674 11.549795 11.230614 13.713604 40 H 2.672999 13.204406 11.369752 10.519121 11.712706 41 H 4.590767 10.793502 8.950779 8.088613 9.502858 42 H 10.739392 4.604589 3.830471 4.507828 6.128942 43 H 10.588124 5.157341 2.763461 4.384605 7.151699 36 37 38 39 40 36 H 0.000000 37 H 5.538696 0.000000 38 H 6.603259 2.176825 0.000000 39 H 8.332970 4.628077 2.452353 0.000000 40 H 6.570224 6.320090 4.960762 4.307161 0.000000 41 H 4.135092 4.802455 4.301657 4.959530 2.477261 42 H 2.711469 6.893543 8.286089 10.205331 8.784821 43 H 3.403608 5.855558 7.498773 9.628748 8.994839 41 42 43 41 H 0.000000 42 H 6.431224 0.000000 43 H 6.638833 1.778881 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): 0.3462110 0.0568970 0.0543006 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 2809.4793628165 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-23567.chk" B after Tr= 0.049793 -0.022264 0.012715 Rot= 0.999998 0.000344 -0.000149 -0.001937 Ang= 0.23 deg. B after Tr= 0.011734 -0.013031 0.008573 Rot= 1.000000 0.000516 -0.000163 -0.000057 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 3.77D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1773 1290. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2548 376. Error on total polarization charges = 0.00967 SCF Done: E(RM06L) = -1754.61708319 A.U. after 18 cycles NFock= 18 Conv=0.67D-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 -0.001178958 -0.000509031 -0.000962782 2 9 0.000233542 0.000490134 0.000358031 3 9 0.000669477 -0.001049266 0.001040660 4 8 0.001478777 -0.000687274 -0.000246371 5 1 -0.001377055 0.000045680 -0.000158201 6 7 -0.000791299 0.001186633 0.000634064 7 7 -0.000228675 -0.001332494 -0.000409887 8 7 -0.000025580 -0.000031121 0.001880465 9 7 -0.000359204 -0.000408702 0.000620636 10 7 0.000113961 0.000184851 -0.000530769 11 6 0.000683744 0.000136500 -0.001266766 12 6 0.000762549 0.000293569 -0.000230339 13 6 -0.000499170 0.000214194 -0.001254466 14 6 -0.000355978 0.000701597 -0.000577498 15 6 0.000405904 0.000628131 0.000822855 16 6 -0.000490581 0.000228786 0.000167575 17 6 -0.000140173 -0.000036703 -0.000241719 18 6 0.000322532 -0.000070973 0.000080220 19 6 -0.000448441 -0.001282233 -0.000303034 20 6 -0.000010512 -0.000274147 0.000112458 21 6 0.000047604 0.000010961 0.000280281 22 6 0.001014176 0.000451919 -0.000091689 23 6 0.001182440 0.000603052 0.000737616 24 6 -0.000762826 0.000163790 -0.000493013 25 6 -0.000044380 -0.000224958 -0.000167486 26 6 -0.000101798 0.001039244 0.000141329 27 6 0.000077933 0.000539256 -0.000772373 28 6 -0.000041117 0.000554263 -0.000006617 29 6 0.000196410 -0.001167736 -0.000161022 30 6 -0.000067813 -0.000246977 0.000322916 31 6 -0.000227848 -0.000464931 0.001007961 32 1 0.000151261 0.000286173 -0.000648281 33 1 -0.000168922 -0.000627349 0.000306152 34 1 0.000158301 -0.000442721 -0.000325508 35 1 -0.000176449 0.000230796 -0.000295971 36 1 -0.000155057 0.000801271 -0.000210304 37 1 -0.000038057 -0.000314742 0.000477945 38 1 0.000146786 -0.000681343 -0.000186159 39 1 -0.000082410 -0.000261317 0.000552322 40 1 -0.000105188 0.000525940 0.000220564 41 1 0.000093037 0.000181605 -0.000543279 42 1 0.000044231 0.001023821 -0.000168224 43 1 0.000094827 -0.000408149 0.000487710 ------------------------------------------------------------------- Cartesian Forces: Max 0.001880465 RMS 0.000584453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003227182 RMS 0.000540773 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= -1.78D-04 DEPred=-5.21D-04 R= 3.42D-01 Trust test= 3.42D-01 RLast= 1.61D-01 DXMaxT set to 2.35D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.00973 0.01090 0.01162 0.01214 Eigenvalues --- 0.01389 0.01459 0.01561 0.01589 0.01664 Eigenvalues --- 0.01753 0.01799 0.01801 0.01828 0.01985 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 0.02232 0.02261 Eigenvalues --- 0.02293 0.02324 0.02441 0.02446 0.02478 Eigenvalues --- 0.02539 0.03097 0.04443 0.05495 0.06272 Eigenvalues --- 0.07153 0.07466 0.09292 0.12282 0.12812 Eigenvalues --- 0.15988 0.15993 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16009 0.16159 Eigenvalues --- 0.16324 0.17329 0.19030 0.22003 0.22080 Eigenvalues --- 0.22178 0.22986 0.23474 0.23533 0.23660 Eigenvalues --- 0.23765 0.24101 0.24729 0.24876 0.24935 Eigenvalues --- 0.24983 0.24994 0.24998 0.24999 0.25268 Eigenvalues --- 0.26362 0.26728 0.26944 0.27753 0.34173 Eigenvalues --- 0.34209 0.34746 0.34833 0.34880 0.35039 Eigenvalues --- 0.35136 0.35156 0.35198 0.35314 0.35446 Eigenvalues --- 0.35588 0.35634 0.36240 0.36495 0.39477 Eigenvalues --- 0.39530 0.41327 0.41406 0.41737 0.42290 Eigenvalues --- 0.43371 0.44170 0.44894 0.45135 0.45407 Eigenvalues --- 0.46020 0.46667 0.46686 0.47624 0.48447 Eigenvalues --- 0.48654 0.50101 0.51201 0.51548 0.51683 Eigenvalues --- 0.53145 0.53752 0.54138 0.54965 0.56486 Eigenvalues --- 0.58458 0.62517 1.22488 RFO step: Lambda=-1.61649031D-04 EMin= 2.48724390D-03 Quartic linear search produced a step of -0.33480. Iteration 1 RMS(Cart)= 0.02976871 RMS(Int)= 0.00024430 Iteration 2 RMS(Cart)= 0.00051328 RMS(Int)= 0.00000848 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37389 0.00042 0.00296 -0.00271 0.00025 3.37414 R2 3.18899 0.00093 0.00399 -0.00308 0.00091 3.18990 R3 2.55437 -0.00062 -0.00273 0.00266 -0.00007 2.55430 R4 2.59295 0.00052 -0.00446 0.00629 0.00182 2.59477 R5 1.82479 0.00134 0.00112 0.00043 0.00154 1.82633 R6 2.67467 0.00065 0.00331 -0.00350 -0.00019 2.67448 R7 2.57240 -0.00054 -0.00009 -0.00057 -0.00065 2.57174 R8 2.49962 0.00045 -0.00049 0.00057 0.00008 2.49971 R9 2.57254 0.00065 0.00137 -0.00130 0.00007 2.57261 R10 2.50371 0.00021 -0.00032 0.00059 0.00028 2.50399 R11 2.55072 0.00000 0.00068 -0.00054 0.00014 2.55086 R12 2.72821 -0.00014 -0.00094 0.00079 -0.00015 2.72806 R13 2.53982 0.00022 -0.00165 0.00240 0.00075 2.54058 R14 2.53880 -0.00056 0.00118 -0.00208 -0.00089 2.53791 R15 2.20924 -0.00045 -0.00013 -0.00009 -0.00022 2.20902 R16 2.04189 0.00072 0.00067 0.00047 0.00114 2.04303 R17 2.03945 0.00071 0.00067 0.00059 0.00125 2.04070 R18 2.93034 0.00020 -0.00070 0.00132 0.00062 2.93095 R19 2.05459 0.00094 0.00091 0.00066 0.00157 2.05616 R20 2.06318 0.00060 0.00070 0.00051 0.00120 2.06439 R21 2.95618 -0.00203 -0.00023 -0.00411 -0.00434 2.95183 R22 2.78879 0.00055 -0.00027 0.00140 0.00114 2.78993 R23 2.63767 0.00033 -0.00042 0.00116 0.00074 2.63841 R24 2.63780 -0.00229 0.00016 -0.00310 -0.00294 2.63485 R25 2.62285 0.00022 0.00038 -0.00016 0.00023 2.62309 R26 2.04555 0.00043 0.00052 0.00028 0.00081 2.04636 R27 2.63879 -0.00019 0.00177 -0.00278 -0.00100 2.63779 R28 2.60935 -0.00032 -0.00387 0.00438 0.00050 2.60985 R29 2.05711 0.00041 0.00002 0.00085 0.00087 2.05798 R30 2.58890 -0.00013 -0.00212 0.00252 0.00039 2.58929 R31 2.60838 0.00020 0.00076 -0.00061 0.00015 2.60854 R32 2.04889 0.00078 0.00045 0.00074 0.00119 2.05009 R33 2.65185 -0.00018 -0.00247 0.00280 0.00034 2.65219 R34 2.04254 0.00053 0.00039 0.00065 0.00104 2.04358 R35 2.76913 -0.00012 0.00018 -0.00043 -0.00025 2.76888 R36 2.65152 -0.00024 -0.00012 -0.00022 -0.00034 2.65119 R37 2.65220 -0.00020 0.00029 -0.00080 -0.00051 2.65170 R38 2.61663 0.00008 -0.00044 0.00078 0.00035 2.61698 R39 2.04830 0.00072 0.00078 0.00053 0.00131 2.04961 R40 2.65228 -0.00018 0.00026 -0.00069 -0.00043 2.65185 R41 2.04741 0.00060 0.00063 0.00048 0.00110 2.04852 R42 2.65370 -0.00017 -0.00013 -0.00012 -0.00026 2.65345 R43 2.69141 0.00037 -0.00004 0.00074 0.00070 2.69211 R44 2.61497 0.00018 -0.00026 0.00073 0.00047 2.61544 R45 2.04793 0.00056 0.00066 0.00034 0.00101 2.04893 R46 2.04777 0.00054 0.00041 0.00066 0.00107 2.04884 A1 1.54943 -0.00012 -0.00119 0.00159 0.00034 1.54978 A2 1.90003 -0.00054 -0.00235 0.00023 -0.00212 1.89792 A3 1.77965 0.00109 0.00231 -0.00113 0.00117 1.78082 A4 1.77151 0.00133 0.00273 -0.00109 0.00165 1.77315 A5 1.91837 -0.00095 -0.00207 0.00092 -0.00115 1.91722 A6 2.10586 0.00054 -0.00038 0.00102 0.00065 2.10652 A7 2.25137 0.00040 0.00194 -0.00150 0.00045 2.25182 A8 1.95193 0.00040 0.00009 0.00098 0.00104 1.95297 A9 2.02535 -0.00137 -0.00287 0.00122 -0.00165 2.02370 A10 2.14526 0.00062 0.00122 -0.00051 0.00070 2.14596 A11 2.11250 0.00075 0.00166 -0.00065 0.00100 2.11350 A12 1.92972 -0.00009 -0.00009 0.00015 0.00005 1.92977 A13 2.21918 0.00002 0.00008 -0.00048 -0.00040 2.21878 A14 2.13423 0.00008 0.00002 0.00038 0.00040 2.13463 A15 1.94236 0.00067 0.00169 -0.00033 0.00136 1.94372 A16 1.88250 -0.00019 0.00025 -0.00106 -0.00080 1.88170 A17 1.91109 -0.00017 0.00007 -0.00037 -0.00030 1.91079 A18 1.93025 -0.00024 -0.00030 -0.00070 -0.00100 1.92925 A19 1.88740 -0.00031 -0.00167 0.00114 -0.00053 1.88687 A20 1.91017 0.00025 -0.00004 0.00134 0.00130 1.91147 A21 1.81670 0.00008 -0.00019 0.00301 0.00282 1.81953 A22 1.94108 0.00041 -0.00007 0.00186 0.00179 1.94287 A23 1.95792 0.00047 0.00014 0.00309 0.00324 1.96116 A24 1.90121 -0.00033 -0.00081 -0.00247 -0.00330 1.89792 A25 1.92986 0.00016 0.00304 -0.00420 -0.00118 1.92868 A26 1.91458 -0.00076 -0.00196 -0.00133 -0.00331 1.91127 A27 2.08362 0.00248 0.00159 0.00293 0.00452 2.08813 A28 2.12960 -0.00323 -0.00428 -0.00135 -0.00562 2.12397 A29 2.06406 0.00074 0.00250 -0.00178 0.00072 2.06478 A30 2.07910 -0.00062 0.00116 -0.00259 -0.00140 2.07770 A31 2.12297 0.00050 -0.00065 0.00211 0.00146 2.12443 A32 2.08021 0.00010 -0.00077 0.00053 -0.00023 2.07998 A33 2.06593 0.00024 0.00094 -0.00058 0.00035 2.06629 A34 2.08828 -0.00023 0.00047 -0.00144 -0.00098 2.08730 A35 2.12831 -0.00001 -0.00138 0.00198 0.00062 2.12893 A36 2.06384 -0.00026 -0.00449 0.00498 0.00048 2.06432 A37 2.06941 0.00019 0.00264 -0.00279 -0.00014 2.06927 A38 2.14930 0.00007 0.00179 -0.00213 -0.00034 2.14896 A39 2.09863 0.00031 0.01012 -0.01160 -0.00151 2.09712 A40 2.05934 -0.00192 0.00223 -0.00665 -0.00442 2.05493 A41 2.09187 0.00207 0.00563 -0.00255 0.00309 2.09496 A42 2.13043 -0.00015 -0.00798 0.00914 0.00114 2.13157 A43 2.23249 0.00090 0.00075 0.00113 0.00188 2.23437 A44 2.04415 -0.00071 0.00053 -0.00249 -0.00196 2.04219 A45 2.00618 -0.00019 -0.00122 0.00137 0.00015 2.00633 A46 1.96808 -0.00029 0.00024 -0.00125 -0.00106 1.96703 A47 2.18491 0.00062 -0.00032 0.00209 0.00178 2.18669 A48 2.12839 -0.00031 0.00017 -0.00044 -0.00026 2.12813 A49 1.95301 -0.00010 -0.00016 -0.00007 -0.00029 1.95272 A50 2.09600 0.00026 0.00033 0.00063 0.00094 2.09694 A51 2.23416 -0.00015 -0.00020 -0.00050 -0.00071 2.23345 A52 2.00212 0.00011 0.00098 -0.00108 -0.00013 2.00199 A53 2.09995 -0.00031 -0.00172 0.00143 -0.00029 2.09966 A54 2.18108 0.00020 0.00076 -0.00031 0.00045 2.18153 A55 2.11851 0.00035 0.00046 0.00057 0.00103 2.11955 A56 2.08633 -0.00018 0.00014 -0.00072 -0.00058 2.08575 A57 2.07833 -0.00018 -0.00060 0.00015 -0.00045 2.07788 A58 2.10670 0.00012 0.00037 -0.00007 0.00030 2.10701 A59 2.10479 -0.00016 -0.00062 0.00012 -0.00050 2.10429 A60 2.07169 0.00003 0.00025 -0.00005 0.00019 2.07188 A61 2.08955 0.00019 0.00042 0.00005 0.00048 2.09003 A62 2.10017 0.00007 0.00021 0.00025 0.00046 2.10063 A63 2.09346 -0.00026 -0.00063 -0.00031 -0.00094 2.09252 A64 2.09526 -0.00040 -0.00090 -0.00015 -0.00105 2.09420 A65 2.09344 0.00001 0.00020 -0.00010 0.00011 2.09355 A66 2.09449 0.00040 0.00070 0.00024 0.00094 2.09543 A67 2.08900 0.00029 0.00065 0.00018 0.00083 2.08983 A68 2.09271 -0.00029 -0.00067 -0.00032 -0.00099 2.09172 A69 2.10148 -0.00001 0.00002 0.00014 0.00016 2.10164 A70 2.10753 -0.00003 0.00006 -0.00017 -0.00011 2.10742 A71 2.07788 -0.00021 -0.00095 0.00021 -0.00074 2.07714 A72 2.09778 0.00024 0.00089 -0.00004 0.00084 2.09862 A73 3.13325 0.00076 0.00390 0.02006 0.02397 3.15722 A74 3.14102 0.00005 0.00036 0.00105 0.00141 3.14242 D1 0.00149 -0.00070 -0.00820 -0.01390 -0.02209 -0.02060 D2 3.07949 -0.00037 -0.00657 -0.00677 -0.01334 3.06615 D3 -0.01154 0.00074 0.00864 0.01440 0.02306 0.01152 D4 3.13548 0.00018 0.00240 0.00342 0.00583 3.14131 D5 -2.99807 0.00032 0.00167 0.00473 0.00640 -2.99166 D6 -0.95350 0.00017 0.00057 0.00442 0.00499 -0.94850 D7 1.19812 -0.00016 -0.00194 0.00633 0.00439 1.20251 D8 0.00796 -0.00032 -0.00231 -0.00429 -0.00660 0.00136 D9 3.13611 -0.00008 -0.00124 0.00004 -0.00119 3.13492 D10 -0.01592 0.00030 0.00175 0.00422 0.00597 -0.00995 D11 3.13617 -0.00001 0.00016 -0.00115 -0.00099 3.13518 D12 -0.01298 0.00000 -0.00059 0.00036 -0.00023 -0.01321 D13 -3.03395 -0.00001 0.00309 -0.00302 0.00009 -3.03387 D14 0.00302 0.00021 0.00184 0.00249 0.00434 0.00736 D15 -3.12540 -0.00003 0.00079 -0.00175 -0.00096 -3.12636 D16 0.01931 -0.00022 -0.00082 -0.00308 -0.00390 0.01541 D17 -3.13218 0.00007 0.00068 0.00198 0.00266 -3.12952 D18 3.02733 -0.00021 -0.00517 0.00092 -0.00425 3.02308 D19 -0.12417 0.00008 -0.00367 0.00598 0.00231 -0.12185 D20 1.72966 -0.00003 -0.00352 0.00221 -0.00130 1.72836 D21 -0.39055 -0.00002 -0.00435 0.00397 -0.00038 -0.39093 D22 -2.46783 -0.00011 -0.00449 0.00319 -0.00130 -2.46913 D23 -1.26585 0.00005 0.00133 -0.00213 -0.00080 -1.26665 D24 2.89712 0.00006 0.00049 -0.00037 0.00012 2.89724 D25 0.81984 -0.00003 0.00035 -0.00115 -0.00080 0.81904 D26 0.00944 0.00045 0.00532 0.00931 0.01462 0.02406 D27 -3.07090 0.00010 0.00377 0.00234 0.00611 -3.06479 D28 -0.01875 0.00012 0.00139 0.00188 0.00326 -0.01549 D29 3.13157 -0.00005 -0.00076 -0.00196 -0.00272 3.12885 D30 1.20996 -0.00029 -0.01063 -0.02632 -0.03694 1.17302 D31 -0.86209 -0.00065 -0.01006 -0.02889 -0.03895 -0.90103 D32 -2.96729 0.00039 -0.00900 -0.02305 -0.03205 -2.99934 D33 -2.98109 -0.00025 -0.00940 -0.02833 -0.03773 -3.01881 D34 1.23005 -0.00061 -0.00883 -0.03090 -0.03973 1.19032 D35 -0.87516 0.00044 -0.00777 -0.02506 -0.03283 -0.90799 D36 -0.88976 -0.00028 -0.01066 -0.02640 -0.03706 -0.92682 D37 -2.96181 -0.00064 -0.01010 -0.02897 -0.03907 -3.00088 D38 1.21617 0.00040 -0.00903 -0.02314 -0.03217 1.18400 D39 -0.08291 0.00000 0.01152 -0.00432 0.00720 -0.07571 D40 -3.10578 0.00002 0.01315 -0.00225 0.01090 -3.09488 D41 1.90948 0.00013 0.01078 -0.00110 0.00968 1.91915 D42 -1.11339 0.00014 0.01241 0.00097 0.01338 -1.10001 D43 -2.25914 -0.00035 0.01280 -0.00864 0.00416 -2.25498 D44 1.00118 -0.00033 0.01442 -0.00656 0.00786 1.00904 D45 0.20916 0.00001 0.00208 -0.00251 -0.00043 0.20872 D46 -2.96301 0.00010 0.00443 -0.00206 0.00237 -2.96064 D47 -1.81037 -0.00047 0.00029 -0.00548 -0.00519 -1.81556 D48 1.30065 -0.00038 0.00264 -0.00503 -0.00239 1.29826 D49 2.37560 0.00032 0.00065 0.00110 0.00175 2.37734 D50 -0.79657 0.00041 0.00300 0.00155 0.00454 -0.79203 D51 -3.04633 0.00031 0.00203 0.00230 0.00434 -3.04199 D52 0.04928 0.00007 -0.00352 0.00354 0.00002 0.04929 D53 -0.01901 0.00002 -0.00001 0.00032 0.00032 -0.01869 D54 3.07660 -0.00023 -0.00557 0.00156 -0.00401 3.07259 D55 -0.00898 0.00005 0.00130 -0.00161 -0.00030 -0.00928 D56 3.07297 0.00005 -0.00084 -0.00304 -0.00388 3.06909 D57 -3.03313 -0.00005 0.00297 0.00013 0.00310 -3.03003 D58 0.04882 -0.00005 0.00082 -0.00130 -0.00048 0.04835 D59 -3.13822 -0.00005 -0.00198 0.00247 0.00049 -3.13773 D60 -0.03586 0.00002 -0.00109 0.00144 0.00036 -0.03551 D61 0.04821 0.00017 0.00344 0.00122 0.00466 0.05287 D62 -3.13261 0.00025 0.00432 0.00019 0.00452 -3.12809 D63 -3.11980 0.00002 0.00180 -0.00275 -0.00095 -3.12075 D64 0.05872 0.00003 0.00350 -0.00437 -0.00087 0.05785 D65 0.06152 -0.00006 0.00089 -0.00174 -0.00084 0.06068 D66 -3.04315 -0.00005 0.00260 -0.00335 -0.00076 -3.04391 D67 -0.03162 0.00002 0.00002 0.00066 0.00067 -0.03095 D68 3.07124 0.00001 -0.00176 0.00235 0.00059 3.07183 D69 3.05772 -0.00010 -0.00318 -0.00076 -0.00393 3.05380 D70 -0.02315 0.00004 -0.00085 0.00083 -0.00002 -0.02316 D71 0.03751 -0.00022 -0.00076 -0.00379 -0.00454 0.03297 D72 3.10998 0.00014 0.00101 0.00395 0.00496 3.11494 D73 -3.07407 -0.00030 -0.00308 -0.00417 -0.00726 -3.08133 D74 -0.00160 0.00006 -0.00131 0.00356 0.00225 0.00064 D75 0.02003 -0.00067 -0.00783 -0.01278 -0.02060 -0.00056 D76 -3.13076 -0.00049 -0.00557 -0.00873 -0.01430 3.13813 D77 -3.12752 -0.00005 -0.00098 -0.00072 -0.00169 -3.12921 D78 0.00488 0.00013 0.00128 0.00333 0.00461 0.00948 D79 -3.11013 0.00014 -0.00087 0.00697 0.00609 -3.10404 D80 0.02873 0.00013 -0.00085 0.00671 0.00586 0.03460 D81 0.04114 -0.00005 -0.00325 0.00272 -0.00053 0.04061 D82 -3.10318 -0.00006 -0.00323 0.00246 -0.00077 -3.10395 D83 3.13958 0.00001 0.00021 0.00015 0.00035 3.13993 D84 0.00188 0.00001 0.00008 0.00036 0.00044 0.00232 D85 0.00070 0.00002 0.00018 0.00040 0.00059 0.00129 D86 -3.13700 0.00003 0.00006 0.00061 0.00067 -3.13633 D87 -3.13989 0.00000 -0.00003 -0.00011 -0.00014 -3.14003 D88 0.00190 0.00000 -0.00026 0.00029 0.00003 0.00193 D89 -0.00096 -0.00001 -0.00001 -0.00036 -0.00037 -0.00133 D90 3.14083 -0.00001 -0.00024 0.00005 -0.00019 3.14064 D91 -0.00020 -0.00001 -0.00019 -0.00008 -0.00027 -0.00047 D92 -3.14046 -0.00001 -0.00008 -0.00007 -0.00015 -3.14062 D93 3.13758 -0.00002 -0.00007 -0.00029 -0.00036 3.13722 D94 -0.00269 -0.00001 0.00003 -0.00027 -0.00024 -0.00293 D95 -0.00006 -0.00001 0.00001 -0.00028 -0.00027 -0.00033 D96 -3.14049 -0.00001 0.00000 -0.00022 -0.00022 -3.14071 D97 3.14021 -0.00001 -0.00009 -0.00030 -0.00039 3.13983 D98 -0.00022 -0.00001 -0.00010 -0.00024 -0.00034 -0.00055 D99 -0.00019 0.00002 0.00016 0.00033 0.00049 0.00029 D100 -3.14128 0.00000 0.00014 -0.00009 0.00005 -3.14122 D101 3.14023 0.00002 0.00017 0.00027 0.00043 3.14067 D102 -0.00085 0.00000 0.00015 -0.00015 0.00000 -0.00085 D103 0.00071 -0.00001 -0.00016 -0.00000 -0.00016 0.00055 D104 -3.14108 -0.00001 0.00007 -0.00041 -0.00034 -3.14142 D105 -3.14140 0.00001 -0.00015 0.00042 0.00027 -3.14112 D106 0.00000 0.00000 0.00009 0.00001 0.00009 0.00010 Item Value Threshold Converged? Maximum Force 0.003227 0.000002 NO RMS Force 0.000541 0.000001 NO Maximum Displacement 0.162249 0.000006 NO RMS Displacement 0.029779 0.000004 NO Predicted change in Energy=-1.387779D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179800 5.359762 7.772837 2 9 0 0.026568 7.365982 1.072852 3 9 0 2.824684 10.176982 4.812952 4 8 0 2.572706 5.942856 5.044361 5 1 0 1.625123 5.752829 5.046439 6 7 0 4.962137 6.150106 1.670440 7 7 0 4.799588 8.208831 2.630234 8 7 0 4.644160 7.225994 3.559312 9 7 0 1.767104 7.737844 8.784187 10 7 0 0.086195 9.104140 16.075487 11 6 0 4.991212 7.502945 1.525348 12 6 0 4.732989 6.016595 2.966370 13 6 0 4.275178 7.547477 4.917457 14 6 0 2.756195 7.341887 5.154104 15 6 0 1.967222 8.106914 4.044044 16 6 0 1.284504 7.387175 3.061592 17 6 0 0.687955 8.075538 2.014193 18 6 0 0.714214 9.468917 1.935281 19 6 0 1.418927 10.165544 2.897287 20 6 0 2.039770 9.493548 3.917288 21 6 0 2.365096 7.857411 6.481107 22 6 0 2.084656 7.136554 7.624419 23 6 0 1.817263 5.513120 9.414322 24 6 0 1.626760 6.853302 9.784959 25 6 0 1.296280 7.312484 11.136564 26 6 0 1.187890 6.414038 12.208621 27 6 0 0.876668 6.864592 13.480605 28 6 0 0.667511 8.234382 13.702352 29 6 0 0.774496 9.142260 12.636551 30 6 0 1.086111 8.680142 11.369712 31 6 0 0.348203 8.702702 15.009341 32 1 0 5.166282 7.988933 0.575614 33 1 0 4.627629 5.094239 3.518026 34 1 0 1.247626 6.304956 3.070914 35 1 0 0.150760 9.956124 1.140832 36 1 0 2.309485 8.934921 6.594240 37 1 0 1.745983 4.633438 10.039250 38 1 0 1.350153 5.352394 12.057119 39 1 0 0.795296 6.165261 14.304881 40 1 0 0.612761 10.200164 12.810554 41 1 0 1.170932 9.373954 10.540909 42 1 0 4.553490 8.583085 5.101741 43 1 0 4.817437 6.895678 5.606303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317863 0.000000 3 F 5.690555 5.451561 0.000000 4 O 2.817615 4.927574 4.247925 0.000000 5 H 2.809879 4.576792 4.589836 0.966451 0.000000 6 N 6.753170 5.118135 5.537130 4.139526 4.763493 7 N 6.436370 5.090929 3.540921 3.990195 4.684786 8 N 5.225867 5.246355 3.686521 2.853548 3.673737 9 N 2.616949 7.914065 4.778973 4.225787 4.234526 10 N 9.345456 15.103106 11.640233 11.741473 11.629252 11 C 7.178329 4.987104 4.759481 4.546043 5.176055 12 C 5.482001 5.249443 4.935616 2.998385 3.749012 13 C 4.162920 5.732767 3.004854 2.342931 3.203154 14 C 3.334489 4.909996 2.856369 1.415273 1.953464 15 C 4.636371 3.625342 2.368890 2.459755 2.581384 16 C 5.206514 2.353282 3.636267 2.770721 2.593593 17 C 6.539344 1.351675 4.100577 4.157227 3.932909 18 C 7.287672 2.374652 3.638191 5.055045 4.931366 19 C 6.888067 3.620051 2.376143 4.875677 4.912578 20 C 5.654472 4.082932 1.373094 3.763207 3.929363 21 C 2.818005 5.912650 2.893852 2.402678 2.652376 22 C 1.785517 6.871054 4.206685 2.884407 2.961730 23 C 1.688024 8.730395 6.628659 4.455550 4.378674 24 C 2.566155 8.872669 6.099404 4.919044 4.864630 25 C 3.988532 10.143634 7.108406 6.373388 6.295259 26 C 4.666000 11.236556 8.457823 7.312068 7.205916 27 C 6.044938 12.446943 9.481292 8.654268 8.539986 28 C 6.760888 12.675535 9.351392 9.156510 9.055383 29 C 6.319643 11.723212 8.153689 8.432740 8.355933 30 C 5.015834 10.434317 6.946530 7.050728 6.988811 31 C 8.179057 14.004142 10.595887 10.576671 10.468605 32 H 8.223846 5.201151 5.312783 5.557227 6.126030 33 H 4.915871 5.684140 5.546325 2.696768 3.432904 34 H 4.885737 2.570799 4.529282 2.404464 2.085677 35 H 8.320279 2.594008 4.547869 6.099974 5.924120 36 H 3.766652 6.177297 2.231846 3.379920 3.604130 37 H 2.419167 9.529925 7.694717 5.229432 5.118184 38 H 4.363879 11.245467 8.827732 7.142973 7.027489 39 H 6.725568 13.308616 10.502811 9.432172 9.304701 40 H 7.159866 12.089245 8.297878 9.070821 9.004729 41 H 4.979335 9.746057 6.015750 6.629438 6.596063 42 H 4.812377 6.181125 2.369109 3.301152 4.072928 43 H 3.742999 6.612548 3.920131 2.502492 3.436630 6 7 8 9 10 6 N 0.000000 7 N 2.277274 0.000000 8 N 2.196926 1.361364 0.000000 9 N 7.958300 6.876694 5.986548 0.000000 10 N 15.492144 14.275590 13.452030 7.606266 0.000000 11 C 1.360908 1.325054 2.081865 7.946119 15.437927 12 C 1.322788 2.218855 1.349858 6.753234 14.246915 13 C 3.601067 2.437988 1.443626 4.612838 12.019668 14 C 4.292137 3.361096 2.474107 3.783198 11.380292 15 C 4.293322 3.167261 2.859543 4.758698 12.218361 16 C 4.121969 3.635520 3.400147 5.753604 13.181251 17 C 4.700434 4.159664 4.331360 6.863776 14.111702 18 C 5.397175 4.331404 4.807563 7.142318 14.158846 19 C 5.493927 3.915215 4.413770 6.377346 13.287879 20 C 4.976661 3.305087 3.471713 5.181076 12.320305 21 C 5.727306 4.569406 3.758950 2.382450 9.939811 22 C 6.686018 5.784679 4.804597 1.344415 8.904258 23 C 8.382344 7.885745 6.723572 2.312787 7.762934 24 C 8.801401 7.943197 6.928368 1.343003 6.856410 25 C 10.217491 9.243065 8.284354 2.436449 5.391410 26 C 11.196779 10.392840 9.349631 3.716813 4.837669 27 C 12.517250 11.615800 10.618693 4.859196 3.517647 28 C 12.944301 11.818059 10.941291 5.063991 2.593488 29 C 12.113832 10.825850 10.051997 4.218811 3.507348 30 C 10.747118 9.507393 8.704976 2.834893 4.829485 31 C 14.343305 13.164384 12.318241 6.457304 1.168961 32 H 2.149792 2.098639 3.123643 8.888089 16.349221 33 H 2.154142 3.243213 2.132219 6.550092 13.942516 34 H 3.972769 4.054056 3.552927 5.913080 13.353025 35 H 6.157564 5.184877 5.787340 8.121220 14.959077 36 H 6.247845 4.737210 4.193081 2.554023 9.739902 37 H 9.092905 8.775047 7.557140 3.348577 7.692739 38 H 11.025692 10.436666 9.304493 4.071401 5.640963 39 H 13.303830 12.510312 11.463252 5.821983 3.503553 40 H 12.626249 11.186323 10.520614 4.858719 3.484011 41 H 10.171119 8.780856 8.088247 2.473530 5.646327 42 H 4.226134 2.511768 2.056454 4.694548 11.859651 43 H 4.008471 3.252948 2.080698 4.484721 11.698964 11 12 13 14 15 11 C 0.000000 12 C 2.086255 0.000000 13 C 3.467145 2.521891 0.000000 14 C 4.264870 3.232692 1.550993 0.000000 15 C 3.981599 3.630466 2.530312 1.562043 0.000000 16 C 4.014117 3.712089 3.523360 2.558619 1.396188 17 C 4.368622 4.637692 4.644993 3.830783 2.399543 18 C 4.725019 5.397427 5.026507 4.365177 2.805702 19 C 4.661853 5.310513 4.369614 3.854160 2.419429 20 C 4.288926 4.499652 3.128031 2.583142 1.394304 21 C 5.619759 4.620487 2.487865 1.476367 2.481901 22 C 6.766164 5.474066 3.506406 2.568186 3.711397 23 C 8.733228 7.094437 5.513778 4.730268 5.965747 24 C 8.942190 7.539357 5.584673 4.791572 5.886048 25 C 10.298751 8.957810 6.899735 6.158087 7.168341 26 C 11.392247 9.906810 7.998568 7.286061 8.374574 27 C 12.659587 11.231182 9.238165 8.549330 9.580258 28 C 12.942520 11.692220 9.521632 8.844868 9.746199 29 C 11.996954 10.906506 8.624530 7.947043 8.736459 30 C 10.655849 9.539935 7.285923 6.573727 7.400699 31 C 14.311360 13.094834 10.890445 10.236011 11.100176 32 H 1.081123 3.129468 4.454274 5.214380 4.719948 33 H 3.147193 1.079892 2.846227 3.351259 4.053477 34 H 4.223552 3.498834 3.757612 2.773208 2.170680 35 H 5.440213 6.312630 6.088949 5.452419 3.892011 36 H 5.910659 5.248946 2.932669 2.193467 2.703005 37 H 9.552598 7.801344 6.412583 5.676343 6.932278 38 H 11.349026 9.722473 8.021779 7.320290 8.495736 39 H 13.517085 12.003723 10.106622 9.432194 10.508482 40 H 12.401681 11.462394 9.096758 8.448981 9.114161 41 H 9.968730 9.018523 6.677992 5.971602 6.666987 42 H 3.761501 3.343486 1.088072 2.184853 2.834474 43 H 4.129548 2.783733 1.092426 2.156920 3.468641 16 17 18 19 20 16 C 0.000000 17 C 1.388077 0.000000 18 C 2.434637 1.395859 0.000000 19 C 2.786467 2.383758 1.381074 0.000000 20 C 2.395714 2.731287 2.384546 1.370192 0.000000 21 C 3.616889 4.776369 5.097735 4.366518 3.058750 22 C 4.639228 5.857226 6.299549 5.653649 4.393206 23 C 6.644779 7.912220 8.532356 8.017198 6.790486 24 C 6.753209 7.922122 8.324160 7.645533 6.447561 25 C 8.075326 9.174419 9.468506 8.720131 7.578111 26 C 9.199155 10.341028 10.728381 10.041320 8.885679 27 C 10.440079 11.531721 11.836528 11.099412 9.986053 28 C 10.692250 11.689256 11.831747 11.001975 9.960727 29 C 9.747834 10.676136 10.706425 9.814055 8.817589 30 C 8.410468 9.383486 9.474649 8.608088 7.557098 31 C 12.056366 13.014708 13.101607 12.246967 11.248132 32 H 4.648699 4.704511 4.884665 4.916347 4.817232 33 H 4.079507 5.164367 6.079285 6.033177 5.119603 34 H 1.082887 2.136551 3.403650 3.868285 3.392780 35 H 3.402086 2.141948 1.089036 2.176520 3.389844 36 H 3.990702 4.934038 4.953377 3.996873 2.747888 37 H 7.515567 8.795966 9.493194 9.039845 7.822110 38 H 9.223023 10.426619 10.945400 10.347641 9.158689 39 H 11.320068 12.438717 12.803426 12.104726 10.978538 40 H 10.168893 11.003685 10.900302 9.946053 9.034702 41 H 7.739533 8.638521 8.618263 7.688503 6.681433 42 H 4.034684 4.973220 5.054820 4.145996 2.924151 43 H 4.381637 5.598924 6.077368 5.438811 4.161386 21 22 23 24 25 21 C 0.000000 22 C 1.380378 0.000000 23 C 3.794676 2.431212 0.000000 24 C 3.531121 2.226620 1.403479 0.000000 25 C 4.807555 3.603838 2.544651 1.465230 0.000000 26 C 6.022753 4.726640 3.002643 2.501938 1.402947 27 C 7.224546 5.985659 4.387009 3.771016 2.423058 28 C 7.427670 6.336782 5.207149 4.263039 2.797949 29 C 6.486165 5.555254 4.963948 3.754631 2.422871 30 C 5.119682 4.172167 3.793173 2.478121 1.403217 31 C 8.804155 7.746300 6.605740 5.687631 4.222553 32 H 6.537491 7.740066 9.770790 9.931259 11.268015 33 H 4.640477 5.244065 6.545221 7.167564 8.605847 34 H 3.910022 4.703890 6.417969 6.747061 8.128480 35 H 6.150319 7.329858 9.537723 9.301990 10.402678 36 H 1.084859 2.084692 4.461375 3.870392 4.928650 37 H 4.841248 3.494524 1.081414 2.237560 2.929781 38 H 6.196542 4.834414 2.688569 2.737142 2.166166 39 H 8.157149 6.872731 5.038578 4.646980 3.406661 40 H 6.972880 6.200659 5.912156 4.624272 3.407071 41 H 4.495323 3.787713 4.073448 2.670753 2.149459 42 H 2.686693 3.814642 5.959025 5.787091 6.974448 43 H 2.775642 3.405716 5.041182 5.257697 6.569327 26 27 28 29 30 26 C 0.000000 27 C 1.384847 0.000000 28 C 2.411572 1.403297 0.000000 29 C 2.792349 2.431180 1.404144 0.000000 30 C 2.418544 2.792124 2.411460 1.384030 0.000000 31 C 3.713097 2.448460 1.424605 2.450524 3.713747 32 H 12.394948 13.645648 13.878416 12.887364 11.560195 33 H 9.439285 10.791517 11.369412 10.694887 9.330060 34 H 9.138553 10.431321 10.820661 9.988772 8.633519 35 H 11.666960 12.741841 12.689492 11.541360 10.350507 36 H 6.255725 7.332206 7.328853 6.237684 4.936263 37 H 2.861498 4.192455 5.248639 5.293320 4.310611 38 H 1.084605 2.130080 3.388015 3.876881 3.408247 39 H 2.147167 1.084028 2.158850 3.412665 3.876134 40 H 3.876576 3.412426 2.159306 1.084249 2.147219 41 H 3.397448 3.876248 3.398055 2.145358 1.084197 42 H 8.157191 9.310080 9.444201 8.447889 7.163770 43 H 7.549582 8.805410 9.195653 8.415277 7.093940 31 32 33 34 35 31 C 0.000000 32 H 15.233378 0.000000 33 H 12.782206 4.162594 0.000000 34 H 12.210003 4.941474 3.618033 0.000000 35 H 13.926435 5.417081 7.023626 4.273096 0.000000 36 H 8.643753 6.729045 5.439459 4.523061 5.953370 37 H 6.573773 10.607460 7.144409 7.183317 10.490833 38 H 4.576469 12.383018 9.150115 9.037133 11.907905 39 H 2.671098 14.523225 11.497395 11.243937 13.714162 40 H 2.673396 13.240764 11.337579 10.508867 11.681413 41 H 4.592858 10.825351 8.921076 8.076228 9.473179 42 H 10.763795 4.605905 3.832192 4.499207 6.079315 43 H 10.566764 5.159916 2.764437 4.418224 7.147351 36 37 38 39 40 36 H 0.000000 37 H 5.539709 0.000000 38 H 6.602868 2.178388 0.000000 39 H 8.331732 4.630970 2.453782 0.000000 40 H 6.566754 6.320818 4.961076 4.306597 0.000000 41 H 4.131011 4.801545 4.301622 4.960272 2.479004 42 H 2.717885 6.918150 8.311198 10.230722 8.807387 43 H 3.379993 5.848297 7.484438 9.611263 8.972187 41 42 43 41 H 0.000000 42 H 6.453815 0.000000 43 H 6.617340 1.780896 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): 0.3433433 0.0570418 0.0542909 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 2808.5984089700 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-23567.chk" B after Tr= -0.051501 0.025205 -0.013312 Rot= 0.999998 -0.000435 0.000101 0.001846 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= 36960300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2879 545. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3261 364. Error on total polarization charges = 0.00968 SCF Done: E(RM06L) = -1754.61718362 A.U. after 18 cycles NFock= 18 Conv=0.76D-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 0.000671114 -0.000355581 -0.000611459 2 9 0.000313866 0.000374752 0.000359244 3 9 0.000009662 -0.000042442 0.000478526 4 8 0.000436388 -0.000332406 0.000438783 5 1 -0.000546251 0.000005615 -0.000017852 6 7 0.000165866 0.000574024 0.000638100 7 7 0.000080455 -0.000543661 -0.000344790 8 7 -0.000307860 -0.000050975 0.001224470 9 7 0.000205323 -0.000033597 0.000240160 10 7 0.000047601 -0.000657943 0.000025850 11 6 -0.000119699 0.000294454 -0.000863188 12 6 -0.000038700 -0.000119988 -0.000377290 13 6 0.000178724 -0.000264102 -0.000410161 14 6 0.000298936 0.000770876 -0.000568101 15 6 0.000029427 -0.000460893 -0.000031610 16 6 -0.000214363 0.000145997 0.000263020 17 6 -0.000258929 -0.000447167 -0.000176187 18 6 0.000204139 0.000603891 0.000099762 19 6 -0.000178004 -0.001185084 -0.000042225 20 6 0.000046716 0.000565365 -0.000322090 21 6 -0.000243071 0.000012620 0.000241011 22 6 -0.000518306 0.000370916 -0.000062693 23 6 -0.000621184 0.000271188 0.000334604 24 6 0.000385459 -0.000084042 -0.000377682 25 6 0.000050462 -0.000232514 -0.000026394 26 6 -0.000081027 0.000354884 0.000195673 27 6 0.000103293 0.000089442 -0.000634465 28 6 -0.000020127 -0.000576906 0.000399842 29 6 0.000048492 -0.000359244 -0.000133021 30 6 -0.000134378 0.000158110 0.000338905 31 6 -0.000078673 0.001384883 -0.000212857 32 1 0.000078979 0.000101759 -0.000219114 33 1 -0.000057865 -0.000173646 0.000079888 34 1 0.000116417 -0.000180685 -0.000174706 35 1 -0.000021971 0.000089745 -0.000061377 36 1 -0.000035731 0.000230711 -0.000043797 37 1 -0.000061290 -0.000068378 0.000146935 38 1 0.000064629 -0.000248848 -0.000090106 39 1 -0.000024586 -0.000101620 0.000171185 40 1 -0.000043363 0.000213911 0.000087085 41 1 0.000041500 0.000030849 -0.000152637 42 1 -0.000082150 0.000097567 0.000073796 43 1 0.000110082 -0.000221837 0.000116964 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384883 RMS 0.000355007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001387245 RMS 0.000226688 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= -1.00D-04 DEPred=-1.39D-04 R= 7.24D-01 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 3.9447D-01 3.7961D-01 Trust test= 7.24D-01 RLast= 1.27D-01 DXMaxT set to 3.80D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00279 0.00933 0.01092 0.01164 0.01198 Eigenvalues --- 0.01378 0.01437 0.01528 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 0.02179 0.02199 Eigenvalues --- 0.02209 0.02212 0.02224 0.02258 0.02278 Eigenvalues --- 0.02317 0.02367 0.02442 0.02460 0.02497 Eigenvalues --- 0.02657 0.04132 0.04492 0.05490 0.06588 Eigenvalues --- 0.07094 0.07540 0.09305 0.12451 0.13058 Eigenvalues --- 0.15986 0.15993 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16135 Eigenvalues --- 0.16266 0.17179 0.18939 0.22003 0.22116 Eigenvalues --- 0.22433 0.22976 0.23475 0.23538 0.23661 Eigenvalues --- 0.23756 0.24041 0.24802 0.24877 0.24932 Eigenvalues --- 0.24986 0.24995 0.24999 0.25030 0.25619 Eigenvalues --- 0.26362 0.26591 0.27264 0.27748 0.34106 Eigenvalues --- 0.34231 0.34685 0.34777 0.34837 0.35038 Eigenvalues --- 0.35137 0.35151 0.35176 0.35297 0.35412 Eigenvalues --- 0.35586 0.35626 0.35901 0.36261 0.38260 Eigenvalues --- 0.39534 0.41363 0.41408 0.41687 0.42286 Eigenvalues --- 0.43379 0.44158 0.44747 0.45151 0.45368 Eigenvalues --- 0.46029 0.46445 0.46667 0.46705 0.48435 Eigenvalues --- 0.48848 0.49065 0.50725 0.51219 0.51587 Eigenvalues --- 0.53181 0.53374 0.53769 0.54965 0.56336 Eigenvalues --- 0.58420 0.62337 1.22450 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-9.01300988D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.67717 0.32283 Iteration 1 RMS(Cart)= 0.01344322 RMS(Int)= 0.00008744 Iteration 2 RMS(Cart)= 0.00012284 RMS(Int)= 0.00000387 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37414 0.00027 -0.00008 0.00072 0.00064 3.37477 R2 3.18990 0.00052 -0.00029 0.00128 0.00099 3.19089 R3 2.55430 -0.00060 0.00002 -0.00055 -0.00053 2.55377 R4 2.59477 0.00030 -0.00059 0.00161 0.00102 2.59579 R5 1.82633 0.00053 -0.00050 0.00149 0.00099 1.82732 R6 2.67448 0.00030 0.00006 0.00024 0.00030 2.67478 R7 2.57174 -0.00016 0.00021 -0.00060 -0.00039 2.57136 R8 2.49971 0.00012 -0.00003 0.00024 0.00021 2.49992 R9 2.57261 0.00057 -0.00002 0.00070 0.00068 2.57329 R10 2.50399 -0.00002 -0.00009 0.00017 0.00008 2.50407 R11 2.55086 0.00011 -0.00004 0.00015 0.00011 2.55097 R12 2.72806 -0.00020 0.00005 -0.00032 -0.00028 2.72778 R13 2.54058 -0.00017 -0.00024 0.00034 0.00009 2.54067 R14 2.53791 -0.00032 0.00029 -0.00095 -0.00067 2.53724 R15 2.20902 -0.00021 0.00007 -0.00023 -0.00016 2.20886 R16 2.04303 0.00025 -0.00037 0.00110 0.00073 2.04376 R17 2.04070 0.00019 -0.00040 0.00105 0.00065 2.04135 R18 2.93095 -0.00003 -0.00020 0.00037 0.00017 2.93112 R19 2.05616 0.00009 -0.00051 0.00116 0.00065 2.05681 R20 2.06439 0.00026 -0.00039 0.00113 0.00074 2.06513 R21 2.95183 -0.00056 0.00140 -0.00368 -0.00228 2.94955 R22 2.78993 0.00004 -0.00037 0.00094 0.00057 2.79050 R23 2.63841 -0.00001 -0.00024 0.00046 0.00022 2.63863 R24 2.63485 -0.00014 0.00095 -0.00182 -0.00087 2.63398 R25 2.62309 0.00006 -0.00008 0.00022 0.00015 2.62323 R26 2.04636 0.00018 -0.00026 0.00079 0.00053 2.04689 R27 2.63779 0.00015 0.00032 -0.00047 -0.00015 2.63764 R28 2.60985 -0.00057 -0.00016 -0.00023 -0.00039 2.60946 R29 2.05798 0.00010 -0.00028 0.00069 0.00041 2.05839 R30 2.58929 -0.00049 -0.00013 -0.00024 -0.00036 2.58892 R31 2.60854 -0.00037 -0.00005 -0.00038 -0.00043 2.60811 R32 2.05009 0.00023 -0.00039 0.00090 0.00052 2.05060 R33 2.65219 -0.00016 -0.00011 0.00009 -0.00002 2.65217 R34 2.04358 0.00014 -0.00034 0.00085 0.00051 2.04409 R35 2.76888 -0.00001 0.00008 -0.00018 -0.00010 2.76879 R36 2.65119 -0.00015 0.00011 -0.00038 -0.00027 2.65091 R37 2.65170 0.00014 0.00016 -0.00013 0.00004 2.65173 R38 2.61698 -0.00015 -0.00011 0.00003 -0.00008 2.61690 R39 2.04961 0.00027 -0.00042 0.00121 0.00078 2.05039 R40 2.65185 0.00011 0.00014 -0.00013 0.00001 2.65186 R41 2.04852 0.00020 -0.00036 0.00097 0.00061 2.04913 R42 2.65345 -0.00011 0.00008 -0.00029 -0.00021 2.65324 R43 2.69211 0.00007 -0.00023 0.00052 0.00030 2.69241 R44 2.61544 -0.00013 -0.00015 0.00013 -0.00002 2.61541 R45 2.04893 0.00023 -0.00033 0.00096 0.00063 2.04956 R46 2.04884 0.00014 -0.00034 0.00085 0.00051 2.04935 A1 1.54978 -0.00031 -0.00011 -0.00032 -0.00040 1.54938 A2 1.89792 -0.00020 0.00068 -0.00193 -0.00125 1.89667 A3 1.78082 0.00069 -0.00038 0.00233 0.00195 1.78277 A4 1.77315 0.00070 -0.00053 0.00288 0.00235 1.77550 A5 1.91722 -0.00052 0.00037 -0.00183 -0.00146 1.91576 A6 2.10652 -0.00005 -0.00021 0.00032 0.00011 2.10663 A7 2.25182 0.00057 -0.00015 0.00148 0.00133 2.25316 A8 1.95297 -0.00010 -0.00034 0.00031 -0.00001 1.95297 A9 2.02370 -0.00076 0.00053 -0.00311 -0.00257 2.02112 A10 2.14596 0.00037 -0.00023 0.00143 0.00120 2.14717 A11 2.11350 0.00039 -0.00032 0.00169 0.00136 2.11486 A12 1.92977 -0.00011 -0.00002 -0.00027 -0.00028 1.92949 A13 2.21878 0.00004 0.00013 -0.00013 0.00000 2.21878 A14 2.13463 0.00007 -0.00013 0.00040 0.00028 2.13491 A15 1.94372 -0.00007 -0.00044 0.00075 0.00031 1.94403 A16 1.88170 -0.00001 0.00026 -0.00126 -0.00100 1.88069 A17 1.91079 0.00010 0.00010 0.00090 0.00099 1.91179 A18 1.92925 -0.00011 0.00032 -0.00182 -0.00150 1.92775 A19 1.88687 0.00006 0.00017 0.00037 0.00054 1.88741 A20 1.91147 0.00003 -0.00042 0.00111 0.00069 1.91216 A21 1.81953 -0.00004 -0.00091 0.00221 0.00130 1.82083 A22 1.94287 0.00021 -0.00058 0.00123 0.00064 1.94352 A23 1.96116 -0.00013 -0.00105 0.00074 -0.00031 1.96086 A24 1.89792 -0.00000 0.00106 -0.00204 -0.00098 1.89694 A25 1.92868 0.00027 0.00038 0.00016 0.00054 1.92922 A26 1.91127 -0.00028 0.00107 -0.00218 -0.00111 1.91016 A27 2.08813 0.00055 -0.00146 0.00313 0.00167 2.08980 A28 2.12397 -0.00070 0.00182 -0.00400 -0.00218 2.12179 A29 2.06478 0.00016 -0.00023 0.00065 0.00042 2.06520 A30 2.07770 -0.00019 0.00045 -0.00113 -0.00068 2.07702 A31 2.12443 0.00018 -0.00047 0.00111 0.00063 2.12506 A32 2.07998 0.00001 0.00008 -0.00020 -0.00013 2.07985 A33 2.06629 0.00008 -0.00011 0.00032 0.00021 2.06650 A34 2.08730 -0.00010 0.00031 -0.00088 -0.00056 2.08674 A35 2.12893 0.00002 -0.00020 0.00061 0.00041 2.12934 A36 2.06432 -0.00023 -0.00016 -0.00017 -0.00033 2.06399 A37 2.06927 0.00017 0.00005 0.00033 0.00037 2.06964 A38 2.14896 0.00006 0.00011 -0.00015 -0.00004 2.14892 A39 2.09712 0.00050 0.00049 -0.00018 0.00031 2.09743 A40 2.05493 -0.00020 0.00143 -0.00275 -0.00132 2.05360 A41 2.09496 0.00046 -0.00100 0.00242 0.00142 2.09638 A42 2.13157 -0.00024 -0.00037 0.00031 -0.00006 2.13151 A43 2.23437 -0.00037 -0.00061 0.00001 -0.00060 2.23377 A44 2.04219 0.00013 0.00063 -0.00062 0.00001 2.04220 A45 2.00633 0.00025 -0.00005 0.00067 0.00062 2.00695 A46 1.96703 0.00022 0.00034 -0.00018 0.00018 1.96720 A47 2.18669 -0.00031 -0.00057 0.00039 -0.00019 2.18650 A48 2.12813 0.00009 0.00008 -0.00009 -0.00001 2.12812 A49 1.95272 -0.00002 0.00009 -0.00021 -0.00008 1.95264 A50 2.09694 0.00010 -0.00030 0.00090 0.00060 2.09754 A51 2.23345 -0.00008 0.00023 -0.00074 -0.00051 2.23294 A52 2.00199 0.00021 0.00004 0.00030 0.00036 2.00235 A53 2.09966 -0.00021 0.00009 -0.00059 -0.00050 2.09916 A54 2.18153 -0.00000 -0.00015 0.00029 0.00014 2.18167 A55 2.11955 0.00008 -0.00033 0.00080 0.00047 2.12001 A56 2.08575 -0.00003 0.00019 -0.00043 -0.00024 2.08551 A57 2.07788 -0.00005 0.00015 -0.00037 -0.00023 2.07766 A58 2.10701 -0.00002 -0.00010 0.00010 0.00001 2.10701 A59 2.10429 -0.00005 0.00016 -0.00046 -0.00030 2.10399 A60 2.07188 0.00007 -0.00006 0.00035 0.00029 2.07217 A61 2.09003 0.00013 -0.00015 0.00058 0.00043 2.09046 A62 2.10063 -0.00003 -0.00015 0.00023 0.00008 2.10072 A63 2.09252 -0.00010 0.00030 -0.00081 -0.00051 2.09201 A64 2.09420 -0.00014 0.00034 -0.00094 -0.00060 2.09361 A65 2.09355 0.00037 -0.00003 0.00088 0.00084 2.09439 A66 2.09543 -0.00023 -0.00030 0.00006 -0.00024 2.09519 A67 2.08983 0.00005 -0.00027 0.00061 0.00034 2.09017 A68 2.09172 -0.00008 0.00032 -0.00083 -0.00051 2.09121 A69 2.10164 0.00003 -0.00005 0.00022 0.00017 2.10181 A70 2.10742 0.00003 0.00004 0.00001 0.00005 2.10747 A71 2.07714 -0.00010 0.00024 -0.00074 -0.00051 2.07663 A72 2.09862 0.00007 -0.00027 0.00073 0.00046 2.09908 A73 3.15722 -0.00139 -0.00774 -0.02789 -0.03563 3.12159 A74 3.14242 -0.00004 -0.00045 -0.00040 -0.00086 3.14157 D1 -0.02060 0.00027 0.00713 -0.00482 0.00231 -0.01829 D2 3.06615 0.00014 0.00431 -0.00254 0.00177 3.06792 D3 0.01152 -0.00027 -0.00744 0.00549 -0.00196 0.00956 D4 3.14131 -0.00009 -0.00188 0.00068 -0.00120 3.14011 D5 -2.99166 0.00007 -0.00207 0.00567 0.00360 -2.98806 D6 -0.94850 0.00014 -0.00161 0.00511 0.00350 -0.94500 D7 1.20251 -0.00016 -0.00142 0.00372 0.00231 1.20481 D8 0.00136 0.00014 0.00213 -0.00147 0.00066 0.00202 D9 3.13492 -0.00001 0.00038 -0.00096 -0.00058 3.13434 D10 -0.00995 -0.00012 -0.00193 0.00123 -0.00070 -0.01065 D11 3.13518 -0.00006 0.00032 -0.00155 -0.00123 3.13395 D12 -0.01321 0.00001 0.00007 -0.00022 -0.00014 -0.01335 D13 -3.03387 -0.00004 -0.00003 -0.00013 -0.00015 -3.03402 D14 0.00736 -0.00009 -0.00140 0.00107 -0.00033 0.00704 D15 -3.12636 0.00005 0.00031 0.00058 0.00089 -3.12547 D16 0.01541 0.00007 0.00126 -0.00071 0.00054 0.01595 D17 -3.12952 0.00001 -0.00086 0.00190 0.00104 -3.12848 D18 3.02308 0.00006 0.00137 -0.00095 0.00042 3.02350 D19 -0.12185 -0.00000 -0.00075 0.00167 0.00092 -0.12093 D20 1.72836 -0.00013 0.00042 -0.00295 -0.00253 1.72583 D21 -0.39093 0.00005 0.00012 -0.00034 -0.00022 -0.39114 D22 -2.46913 -0.00003 0.00042 -0.00144 -0.00102 -2.47015 D23 -1.26665 -0.00010 0.00026 -0.00257 -0.00231 -1.26896 D24 2.89724 0.00009 -0.00004 0.00005 0.00001 2.89725 D25 0.81904 -0.00000 0.00026 -0.00105 -0.00080 0.81824 D26 0.02406 -0.00019 -0.00472 0.00271 -0.00201 0.02205 D27 -3.06479 -0.00005 -0.00197 0.00050 -0.00147 -3.06626 D28 -0.01549 -0.00001 -0.00105 0.00156 0.00051 -0.01498 D29 3.12885 0.00006 0.00088 0.00059 0.00147 3.13032 D30 1.17302 0.00028 0.01193 0.00296 0.01488 1.18791 D31 -0.90103 0.00006 0.01257 0.00135 0.01392 -0.88711 D32 -2.99934 0.00024 0.01035 0.00522 0.01557 -2.98377 D33 -3.01881 0.00014 0.01218 0.00065 0.01283 -3.00598 D34 1.19032 -0.00008 0.01283 -0.00096 0.01186 1.20218 D35 -0.90799 0.00010 0.01060 0.00291 0.01351 -0.89447 D36 -0.92682 0.00015 0.01197 0.00116 0.01312 -0.91370 D37 -3.00088 -0.00007 0.01261 -0.00045 0.01216 -2.98872 D38 1.18400 0.00011 0.01039 0.00342 0.01381 1.19781 D39 -0.07571 -0.00023 -0.00232 0.00174 -0.00059 -0.07630 D40 -3.09488 -0.00029 -0.00352 0.00383 0.00031 -3.09457 D41 1.91915 -0.00017 -0.00312 0.00389 0.00077 1.91992 D42 -1.10001 -0.00022 -0.00432 0.00598 0.00166 -1.09835 D43 -2.25498 -0.00001 -0.00134 0.00150 0.00015 -2.25482 D44 1.00904 -0.00007 -0.00254 0.00359 0.00105 1.01009 D45 0.20872 0.00001 0.00014 0.00000 0.00014 0.20887 D46 -2.96064 0.00004 -0.00076 0.00267 0.00191 -2.95874 D47 -1.81556 -0.00003 0.00167 -0.00331 -0.00163 -1.81719 D48 1.29826 0.00000 0.00077 -0.00064 0.00013 1.29839 D49 2.37734 -0.00002 -0.00056 0.00050 -0.00006 2.37728 D50 -0.79203 0.00001 -0.00147 0.00317 0.00170 -0.79032 D51 -3.04199 0.00007 -0.00140 0.00331 0.00191 -3.04008 D52 0.04929 -0.00008 -0.00001 -0.00199 -0.00200 0.04729 D53 -0.01869 0.00006 -0.00010 0.00096 0.00086 -0.01784 D54 3.07259 -0.00009 0.00129 -0.00435 -0.00305 3.06954 D55 -0.00928 -0.00018 0.00010 -0.00223 -0.00214 -0.01142 D56 3.06909 0.00004 0.00125 -0.00270 -0.00145 3.06764 D57 -3.03003 -0.00026 -0.00100 -0.00035 -0.00134 -3.03137 D58 0.04835 -0.00004 0.00015 -0.00081 -0.00066 0.04769 D59 -3.13773 -0.00008 -0.00016 -0.00147 -0.00163 -3.13936 D60 -0.03551 -0.00002 -0.00011 0.00008 -0.00003 -0.03554 D61 0.05287 0.00006 -0.00150 0.00366 0.00216 0.05503 D62 -3.12809 0.00012 -0.00146 0.00521 0.00375 -3.12434 D63 -3.12075 0.00002 0.00031 0.00029 0.00060 -3.12015 D64 0.05785 0.00005 0.00028 0.00033 0.00061 0.05847 D65 0.06068 -0.00005 0.00027 -0.00130 -0.00103 0.05964 D66 -3.04391 -0.00002 0.00024 -0.00126 -0.00102 -3.04492 D67 -0.03095 0.00007 -0.00022 0.00146 0.00124 -0.02970 D68 3.07183 0.00004 -0.00019 0.00142 0.00123 3.07306 D69 3.05380 0.00018 0.00127 -0.00107 0.00020 3.05399 D70 -0.02316 -0.00002 0.00001 -0.00041 -0.00041 -0.02357 D71 0.03297 0.00009 0.00147 -0.00065 0.00082 0.03378 D72 3.11494 -0.00005 -0.00160 0.00183 0.00023 3.11517 D73 -3.08133 0.00006 0.00234 -0.00325 -0.00091 -3.08224 D74 0.00064 -0.00008 -0.00073 -0.00077 -0.00150 -0.00085 D75 -0.00056 0.00023 0.00665 -0.00535 0.00130 0.00074 D76 3.13813 0.00015 0.00462 -0.00433 0.00029 3.13842 D77 -3.12921 0.00002 0.00055 -0.00008 0.00046 -3.12875 D78 0.00948 -0.00006 -0.00149 0.00094 -0.00055 0.00893 D79 -3.10404 -0.00001 -0.00197 0.00404 0.00207 -3.10196 D80 0.03460 0.00000 -0.00189 0.00421 0.00231 0.03691 D81 0.04061 0.00008 0.00017 0.00296 0.00314 0.04374 D82 -3.10395 0.00009 0.00025 0.00313 0.00338 -3.10057 D83 3.13993 0.00001 -0.00011 0.00045 0.00033 3.14027 D84 0.00232 0.00002 -0.00014 0.00072 0.00058 0.00290 D85 0.00129 -0.00000 -0.00019 0.00029 0.00010 0.00138 D86 -3.13633 0.00001 -0.00022 0.00056 0.00034 -3.13599 D87 -3.14003 -0.00001 0.00005 -0.00038 -0.00033 -3.14036 D88 0.00193 -0.00001 -0.00001 -0.00034 -0.00035 0.00159 D89 -0.00133 -0.00000 0.00012 -0.00022 -0.00010 -0.00142 D90 3.14064 -0.00000 0.00006 -0.00017 -0.00011 3.14052 D91 -0.00047 0.00000 0.00009 -0.00013 -0.00005 -0.00052 D92 -3.14062 0.00000 0.00005 0.00003 0.00008 -3.14054 D93 3.13722 -0.00001 0.00012 -0.00041 -0.00029 3.13693 D94 -0.00293 -0.00000 0.00008 -0.00024 -0.00017 -0.00310 D95 -0.00033 0.00000 0.00009 -0.00009 -0.00000 -0.00033 D96 -3.14071 0.00000 0.00007 -0.00007 0.00000 -3.14070 D97 3.13983 -0.00000 0.00012 -0.00025 -0.00012 3.13970 D98 -0.00055 -0.00000 0.00011 -0.00023 -0.00012 -0.00067 D99 0.00029 -0.00001 -0.00016 0.00015 -0.00000 0.00029 D100 -3.14122 -0.00000 -0.00002 0.00002 0.00000 -3.14122 D101 3.14067 -0.00001 -0.00014 0.00013 -0.00001 3.14066 D102 -0.00085 0.00000 -0.00000 0.00000 0.00000 -0.00085 D103 0.00055 0.00000 0.00005 -0.00000 0.00005 0.00060 D104 -3.14142 0.00001 0.00011 -0.00004 0.00007 -3.14135 D105 -3.14112 -0.00000 -0.00009 0.00013 0.00005 -3.14108 D106 0.00010 0.00000 -0.00003 0.00009 0.00006 0.00015 Item Value Threshold Converged? Maximum Force 0.001387 0.000002 NO RMS Force 0.000227 0.000001 NO Maximum Displacement 0.078912 0.000006 NO RMS Displacement 0.013437 0.000004 NO Predicted change in Energy=-4.520627D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179670 5.354924 7.778441 2 9 0 0.027971 7.363187 1.075878 3 9 0 2.837224 10.160663 4.817601 4 8 0 2.571305 5.932029 5.050284 5 1 0 1.622447 5.745720 5.051022 6 7 0 4.952164 6.178274 1.650264 7 7 0 4.794385 8.222718 2.636339 8 7 0 4.641183 7.228779 3.554440 9 7 0 1.771012 7.735762 8.786193 10 7 0 0.081504 9.083405 16.084832 11 6 0 4.981733 7.532485 1.520831 12 6 0 4.726856 6.027284 2.945062 13 6 0 4.277476 7.534254 4.917540 14 6 0 2.758485 7.330988 5.156710 15 6 0 1.970811 8.095850 4.047312 16 6 0 1.284473 7.378392 3.065549 17 6 0 0.691368 8.069460 2.017872 18 6 0 0.724467 9.462557 1.937968 19 6 0 1.431646 10.155968 2.900194 20 6 0 2.049374 9.481669 3.920308 21 6 0 2.368857 7.850333 6.482991 22 6 0 2.087174 7.131964 7.627291 23 6 0 1.814079 5.511815 9.419453 24 6 0 1.627277 6.853158 9.787722 25 6 0 1.295827 7.315628 11.137910 26 6 0 1.186017 6.420334 12.212268 27 6 0 0.873472 6.874535 13.482583 28 6 0 0.664341 8.244897 13.700823 29 6 0 0.772850 9.149497 12.632536 30 6 0 1.085779 8.683962 11.367287 31 6 0 0.343610 8.717580 15.006062 32 1 0 5.154749 8.030692 0.576628 33 1 0 4.621748 5.097293 3.484486 34 1 0 1.245014 6.295972 3.073342 35 1 0 0.164146 9.952367 1.142609 36 1 0 2.314180 8.928445 6.593442 37 1 0 1.739091 4.633446 10.046262 38 1 0 1.348539 5.357903 12.063630 39 1 0 0.791025 6.177418 14.309053 40 1 0 0.611105 10.208190 12.803793 41 1 0 1.171896 9.375360 10.536252 42 1 0 4.558223 8.567634 5.112362 43 1 0 4.820449 6.873205 5.597572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.320333 0.000000 3 F 5.682788 5.451446 0.000000 4 O 2.815895 4.930788 4.243371 0.000000 5 H 2.811055 4.578245 4.584963 0.966976 0.000000 6 N 6.776369 5.097216 5.510391 4.158036 4.779045 7 N 6.442219 5.088471 3.513404 4.002059 4.693336 8 N 5.235700 5.238613 3.666849 2.864176 3.681302 9 N 2.617433 7.913657 4.771444 4.225037 4.234836 10 N 9.343447 15.107306 11.649248 11.742722 11.630116 11 C 7.193818 4.976586 4.730215 4.563844 5.190335 12 C 5.504704 5.230489 4.915479 3.014537 3.761875 13 C 4.163535 5.731137 2.997055 2.344305 3.204036 14 C 3.333666 4.910187 2.851009 1.415433 1.953158 15 C 4.634395 3.625030 2.368009 2.459404 2.579128 16 C 5.206453 2.353257 3.636172 2.772558 2.592672 17 C 6.539717 1.351395 4.100769 4.159123 3.932769 18 C 7.287070 2.373954 3.639145 5.055883 4.930755 19 C 6.885263 3.619123 2.377419 4.874769 4.910473 20 C 5.650858 4.082256 1.373635 3.761543 3.926588 21 C 2.817986 5.912185 2.886263 2.402816 2.652745 22 C 1.785854 6.871303 4.198803 2.883608 2.962230 23 C 1.688548 8.731152 6.620850 4.454167 4.378884 24 C 2.566526 8.872099 6.091442 4.917620 4.864439 25 C 3.988932 10.141707 7.100454 6.371843 6.294561 26 C 4.667041 11.236068 8.449713 7.311051 7.206179 27 C 6.045876 12.445079 9.472955 8.653012 8.539696 28 C 6.761862 12.671686 9.343619 9.155200 9.054441 29 C 6.319824 11.717598 8.146000 8.430723 8.353854 30 C 5.015866 10.429598 6.938775 7.048720 6.986879 31 C 8.180287 13.999430 10.587981 10.575416 10.467578 32 H 8.238746 5.194099 5.281434 5.576035 6.141535 33 H 4.946530 5.660253 5.531676 2.711609 3.445330 34 H 4.888467 2.570993 4.529173 2.408278 2.087212 35 H 8.320642 2.593617 4.549099 6.101431 5.924375 36 H 3.767276 6.174164 2.223859 3.380231 3.603788 37 H 2.420259 9.531380 7.687322 5.228641 5.118904 38 H 4.365047 11.247034 8.819730 7.142254 7.028663 39 H 6.727089 13.308088 10.494800 9.431564 9.305308 40 H 7.160221 12.082139 8.290786 9.068894 9.002328 41 H 4.978458 9.739409 6.007744 6.626516 6.592801 42 H 4.804893 6.186040 2.363570 3.301230 4.072560 43 H 3.746342 6.607091 3.917769 2.498798 3.434699 6 7 8 9 10 6 N 0.000000 7 N 2.275300 0.000000 8 N 2.196851 1.361725 0.000000 9 N 7.966616 6.870124 5.988835 0.000000 10 N 15.508702 14.276343 13.462578 7.611879 0.000000 11 C 1.360703 1.325097 2.084174 7.945788 15.444343 12 C 1.322900 2.218063 1.349916 6.765702 14.267891 13 C 3.601246 2.438248 1.443481 4.614049 12.029732 14 C 4.293732 3.360407 2.474321 3.783132 11.386880 15 C 4.279182 3.159036 2.850547 4.756740 12.224837 16 C 4.110386 3.635463 3.395423 5.752408 13.185444 17 C 4.676120 4.152197 4.320744 6.862008 14.116635 18 C 5.361222 4.311513 4.789927 7.139696 14.166542 19 C 5.456960 3.887812 4.392903 6.373190 13.296915 20 C 4.948909 3.281557 3.453526 5.177115 12.329103 21 C 5.729267 4.562739 3.758484 2.382285 9.947250 22 C 6.696457 5.781724 4.808372 1.344464 8.908469 23 C 8.405477 7.889351 6.733413 2.312751 7.757922 24 C 8.816380 7.940311 6.933867 1.342650 6.856895 25 C 10.231217 9.237934 8.289027 2.435752 5.391813 26 C 11.215987 10.390732 9.356801 3.716256 4.827903 27 C 12.534922 11.611725 10.624931 4.858330 3.504000 28 C 12.956555 11.810189 10.945174 5.063351 2.593510 29 C 12.120442 10.814602 10.053108 4.217740 3.521459 30 C 10.753973 9.497155 8.706264 2.833844 4.839767 31 C 14.354936 13.155391 12.321741 6.456641 1.168876 32 H 2.150624 2.099797 3.126368 8.884459 16.350853 33 H 2.154545 3.243060 2.132722 6.572390 13.973962 34 H 3.972651 4.062186 3.554651 5.914925 13.357485 35 H 6.117729 5.163529 5.768771 8.119097 14.967697 36 H 6.241587 4.723148 4.187999 2.554541 9.751683 37 H 9.121574 8.782064 7.569784 3.348605 7.682060 38 H 11.049765 10.438143 9.313860 4.071154 5.626260 39 H 13.325164 12.508492 11.471302 5.821580 3.478732 40 H 12.628785 11.172245 10.519931 4.857921 3.508679 41 H 10.172146 8.766962 8.086374 2.471827 5.662237 42 H 4.224968 2.511062 2.055854 4.685893 11.861792 43 H 4.010177 3.254345 2.081576 4.495595 11.718583 11 12 13 14 15 11 C 0.000000 12 C 2.087829 0.000000 13 C 3.468950 2.522611 0.000000 14 C 4.266504 3.235045 1.551081 0.000000 15 C 3.970660 3.617970 2.528515 1.560836 0.000000 16 C 4.009942 3.700002 3.523100 2.558890 1.396304 17 C 4.352313 4.616853 4.642703 3.830225 2.399229 18 C 4.692919 5.369772 5.021959 4.363612 2.805458 19 C 4.624762 5.282656 4.363693 3.851348 2.418815 20 C 4.260932 4.478034 3.122713 2.580108 1.393842 21 C 5.617045 4.626080 2.488649 1.476669 2.480172 22 C 6.769620 5.487395 3.507423 2.567886 3.709295 23 C 8.746735 7.118126 5.515960 4.729934 5.963364 24 C 8.947366 7.557212 5.586244 4.791057 5.883418 25 C 10.301512 8.975219 6.901525 6.157464 7.165259 26 C 11.399613 9.928400 8.000687 7.285797 8.371963 27 C 12.664685 11.251922 9.240262 8.548789 9.577062 28 C 12.942164 11.709322 9.523961 8.844350 9.742657 29 C 11.991640 10.919228 8.626273 7.945923 8.732203 30 C 10.651623 9.552448 7.287524 6.572652 7.396702 31 C 14.309721 13.111760 10.892835 10.235428 11.096330 32 H 1.081509 3.131488 4.456408 5.216207 4.710345 33 H 3.148919 1.080236 2.847972 3.355216 4.041730 34 H 4.231114 3.494549 3.759021 2.775298 2.171396 35 H 5.404446 6.282790 6.084149 5.451168 3.892043 36 H 5.898808 5.248659 2.933761 2.193963 2.700721 37 H 9.570900 7.829212 6.415752 5.676585 6.930320 38 H 11.361317 9.747276 8.023826 7.320284 8.493818 39 H 13.525415 12.027202 10.109246 9.432232 10.505979 40 H 12.392217 11.472313 9.098638 8.447924 9.109706 41 H 9.959361 9.026268 6.678640 5.969606 6.661963 42 H 3.761648 3.343502 1.088416 2.184106 2.837537 43 H 4.132854 2.785705 1.092817 2.157689 3.466786 16 17 18 19 20 16 C 0.000000 17 C 1.388155 0.000000 18 C 2.434910 1.395779 0.000000 19 C 2.786382 2.383279 1.380869 0.000000 20 C 2.395717 2.730893 2.384411 1.370000 0.000000 21 C 3.616287 4.774859 5.095147 4.362425 3.054615 22 C 4.638378 5.856002 6.297383 5.649758 4.389108 23 C 6.643545 7.911096 8.530430 8.013436 6.786436 24 C 6.751370 7.919968 8.321218 7.640999 6.443119 25 C 8.072614 9.171082 9.464391 8.714697 7.573200 26 C 9.197284 10.338762 10.725175 10.036434 8.881090 27 C 10.437308 11.528253 11.832083 11.093526 9.980832 28 C 10.688520 11.684300 11.825864 10.995205 9.955220 29 C 9.742988 10.669781 10.699259 9.806400 8.811514 30 C 8.406120 9.377886 9.468306 8.601052 7.551315 31 C 12.052158 13.009000 13.094851 12.239478 11.242216 32 H 4.647500 4.690464 4.850863 4.876192 4.788411 33 H 4.064029 5.141267 6.052771 6.009021 5.101941 34 H 1.083167 2.136773 3.404012 3.868382 3.393083 35 H 3.402672 2.142286 1.089253 2.176492 3.389875 36 H 3.988608 4.930235 4.948323 3.990709 2.742595 37 H 7.514770 8.795395 9.491797 9.036540 7.818495 38 H 9.222362 10.426010 10.943797 10.343931 9.154798 39 H 11.318225 12.436353 12.800012 12.099641 10.973948 40 H 10.163394 10.996213 10.891969 9.937671 9.028442 41 H 7.733819 8.631285 8.610359 7.680247 6.674728 42 H 4.039949 4.977612 5.057208 4.146321 2.924171 43 H 4.378297 5.594157 6.072439 5.434737 4.158865 21 22 23 24 25 21 C 0.000000 22 C 1.380153 0.000000 23 C 3.794635 2.431318 0.000000 24 C 3.530657 2.226364 1.403467 0.000000 25 C 4.806826 3.603389 2.544686 1.465178 0.000000 26 C 6.022343 4.726575 3.003279 2.502093 1.402802 27 C 7.223756 5.985298 4.387570 3.771032 2.422899 28 C 7.426853 6.336471 5.207856 4.263396 2.798363 29 C 6.484749 5.554310 4.963950 3.754489 2.422909 30 C 5.118356 4.171218 3.793019 2.477920 1.403236 31 C 8.803208 7.745996 6.606770 5.688141 4.223125 32 H 6.532905 7.741419 9.782657 9.933473 11.266911 33 H 4.652503 5.265623 6.578652 7.195881 8.634678 34 H 3.912132 4.706015 6.419647 6.748295 8.128933 35 H 6.148088 7.328289 9.536610 9.299668 10.398997 36 H 1.085133 2.085119 4.462040 3.870668 4.928531 37 H 4.841680 3.495021 1.081686 2.237514 2.929553 38 H 6.196514 4.834664 2.689254 2.737379 2.166201 39 H 8.156926 6.872925 5.039628 4.647405 3.406830 40 H 6.971493 6.199848 5.912431 4.624449 3.407480 41 H 4.493033 3.785844 4.072668 2.670051 2.149383 42 H 2.680759 3.806849 5.951419 5.778310 6.965485 43 H 2.783712 3.414309 5.049596 5.268217 6.581341 26 27 28 29 30 26 C 0.000000 27 C 1.384805 0.000000 28 C 2.411840 1.403302 0.000000 29 C 2.792072 2.430670 1.404034 0.000000 30 C 2.418274 2.791698 2.411592 1.384017 0.000000 31 C 3.713795 2.449195 1.424762 2.450393 3.713843 32 H 12.398879 13.646601 13.872784 12.876245 11.550827 33 H 9.472532 10.824514 11.399211 10.720130 9.354455 34 H 9.139963 10.431926 10.820298 9.987179 8.632345 35 H 11.664340 12.737785 12.683627 11.534017 10.344192 36 H 6.255763 7.331743 7.328306 6.236603 4.935417 37 H 2.861894 4.192860 5.249141 5.293123 4.310290 38 H 1.085019 2.130561 3.388696 3.877017 3.408314 39 H 2.147448 1.084353 2.158810 3.412374 3.876032 40 H 3.876632 3.412162 2.159170 1.084583 2.147589 41 H 3.397265 3.876087 3.398540 2.145847 1.084467 42 H 8.148088 9.300784 9.435472 8.439232 7.155102 43 H 7.560978 8.817711 9.209639 8.429430 7.107476 31 32 33 34 35 31 C 0.000000 32 H 15.225880 0.000000 33 H 12.812324 4.164680 0.000000 34 H 12.209281 4.952661 3.606689 0.000000 35 H 13.919492 5.377666 6.994738 4.273784 0.000000 36 H 8.642904 6.713929 5.446853 4.523730 5.948331 37 H 6.574735 10.624592 7.182045 7.185383 10.490301 38 H 4.577687 12.392831 9.186051 9.039689 11.907166 39 H 2.671784 14.527773 11.533098 11.245504 13.711253 40 H 2.672725 13.224589 11.360282 10.506616 11.672551 41 H 4.593249 10.810428 8.940399 8.073599 9.465148 42 H 10.755033 4.606195 3.833704 4.505043 6.081476 43 H 10.581280 5.163469 2.767396 4.414598 7.142066 36 37 38 39 40 36 H 0.000000 37 H 5.540732 0.000000 38 H 6.603347 2.178794 0.000000 39 H 8.331794 4.631853 2.454455 0.000000 40 H 6.565567 6.320925 4.961546 4.306425 0.000000 41 H 4.129200 4.800787 4.301634 4.960436 2.479886 42 H 2.712843 6.911491 8.302083 10.221743 8.799391 43 H 3.390746 5.856802 7.494012 9.623423 8.987231 41 42 43 41 H 0.000000 42 H 6.445014 0.000000 43 H 6.630481 1.781932 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): 0.3449430 0.0569962 0.0542999 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 2809.4302979849 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-23567.chk" B after Tr= 0.006893 -0.003149 0.001595 Rot= 1.000000 0.000009 0.000015 -0.000206 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= 36939243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1661. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2528 789. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1661. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2930 1791. EnCoef did 9 forward-backward iterations EnCoef did 14 forward-backward iterations Error on total polarization charges = 0.00968 SCF Done: E(RM06L) = -1754.61719445 A.U. after 12 cycles NFock= 12 Conv=0.31D-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 0.000421670 -0.000209214 -0.000309027 2 9 0.000177996 0.000199428 0.000263371 3 9 -0.000198638 0.000146458 0.000029808 4 8 0.000050498 -0.000329016 0.000175489 5 1 -0.000040797 0.000014721 -0.000029719 6 7 0.000104425 -0.000169273 0.000324117 7 7 0.000133021 0.000239458 -0.000007167 8 7 -0.000002268 -0.000077537 0.000165359 9 7 0.000138783 0.000032865 -0.000096217 10 7 -0.000030919 0.000762382 -0.000296484 11 6 -0.000212309 -0.000088733 0.000237182 12 6 -0.000060992 -0.000128662 -0.000510530 13 6 0.000204869 0.000021242 -0.000210385 14 6 0.000391794 0.000631617 -0.000257419 15 6 -0.000297029 -0.000558580 -0.000174696 16 6 -0.000032278 0.000092067 0.000194706 17 6 -0.000132933 -0.000481978 -0.000216982 18 6 0.000140677 0.000683428 0.000057719 19 6 -0.000049068 -0.000824539 0.000079764 20 6 -0.000012385 0.000794344 -0.000143698 21 6 -0.000172269 0.000062034 0.000152821 22 6 -0.000371137 0.000275463 0.000089338 23 6 -0.000447165 0.000127393 0.000278144 24 6 0.000290964 -0.000259249 -0.000175152 25 6 0.000023258 -0.000062595 -0.000000644 26 6 -0.000044477 0.000110159 0.000174937 27 6 0.000011897 -0.000181271 0.000028486 28 6 -0.000064468 0.001096368 -0.000266255 29 6 0.000069990 -0.000228056 -0.000267358 30 6 -0.000096416 0.000307209 0.000096303 31 6 0.000075245 -0.001702270 0.000579178 32 1 -0.000005244 -0.000021078 0.000083166 33 1 0.000016664 0.000000184 -0.000045706 34 1 0.000056808 -0.000002698 -0.000062318 35 1 0.000019375 -0.000009225 0.000057125 36 1 0.000009529 -0.000052177 0.000000720 37 1 -0.000025330 0.000060158 0.000002429 38 1 0.000004879 0.000013576 0.000012267 39 1 -0.000004108 0.000009852 0.000001840 40 1 0.000002446 0.000004401 -0.000013551 41 1 0.000013756 -0.000065457 0.000005244 42 1 -0.000027001 -0.000182918 0.000067403 43 1 -0.000031316 -0.000050278 -0.000073609 ------------------------------------------------------------------- Cartesian Forces: Max 0.001702270 RMS 0.000291926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001798372 RMS 0.000181209 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= -1.08D-05 DEPred=-4.52D-05 R= 2.39D-01 Trust test= 2.39D-01 RLast= 5.63D-02 DXMaxT set to 3.80D-01 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00279 0.00965 0.01086 0.01143 0.01168 Eigenvalues --- 0.01355 0.01444 0.01568 0.01674 0.01690 Eigenvalues --- 0.01753 0.01800 0.01828 0.02003 0.02044 Eigenvalues --- 0.02049 0.02118 0.02121 0.02132 0.02149 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 0.02431 0.02448 0.02479 0.02560 Eigenvalues --- 0.03546 0.04196 0.05467 0.06229 0.07011 Eigenvalues --- 0.07454 0.07569 0.09296 0.12289 0.13096 Eigenvalues --- 0.15831 0.15984 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16015 0.16034 Eigenvalues --- 0.16261 0.17142 0.19508 0.21837 0.22041 Eigenvalues --- 0.22436 0.22928 0.23412 0.23486 0.23662 Eigenvalues --- 0.23709 0.23865 0.24477 0.24877 0.24912 Eigenvalues --- 0.24963 0.24992 0.24999 0.25565 0.25742 Eigenvalues --- 0.26303 0.26470 0.27541 0.27885 0.33016 Eigenvalues --- 0.34186 0.34374 0.34815 0.34857 0.35023 Eigenvalues --- 0.35057 0.35138 0.35161 0.35273 0.35363 Eigenvalues --- 0.35583 0.35598 0.35685 0.36267 0.37331 Eigenvalues --- 0.39588 0.41407 0.41502 0.41663 0.42291 Eigenvalues --- 0.43359 0.44083 0.44172 0.45127 0.45272 Eigenvalues --- 0.45424 0.46177 0.46669 0.46697 0.48364 Eigenvalues --- 0.48670 0.49108 0.50556 0.51171 0.52066 Eigenvalues --- 0.53060 0.53270 0.53804 0.55043 0.56216 Eigenvalues --- 0.58438 0.62574 1.22389 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-5.97147427D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.58908 0.21896 0.19196 Iteration 1 RMS(Cart)= 0.00504678 RMS(Int)= 0.00004282 Iteration 2 RMS(Cart)= 0.00004369 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37477 0.00017 -0.00031 0.00097 0.00066 3.37544 R2 3.19089 0.00026 -0.00058 0.00143 0.00085 3.19174 R3 2.55377 -0.00037 0.00023 -0.00081 -0.00058 2.55319 R4 2.59579 -0.00002 -0.00077 0.00105 0.00028 2.59608 R5 1.82732 0.00004 -0.00070 0.00119 0.00049 1.82780 R6 2.67478 0.00030 -0.00009 0.00062 0.00053 2.67531 R7 2.57136 0.00005 0.00028 -0.00043 -0.00014 2.57121 R8 2.49992 -0.00046 -0.00010 -0.00009 -0.00020 2.49972 R9 2.57329 -0.00006 -0.00029 0.00062 0.00033 2.57361 R10 2.50407 -0.00009 -0.00009 0.00005 -0.00004 2.50403 R11 2.55097 0.00025 -0.00007 0.00032 0.00025 2.55122 R12 2.72778 -0.00019 0.00014 -0.00047 -0.00033 2.72745 R13 2.54067 -0.00019 -0.00018 0.00003 -0.00015 2.54051 R14 2.53724 0.00001 0.00044 -0.00069 -0.00024 2.53700 R15 2.20886 -0.00003 0.00011 -0.00019 -0.00008 2.20877 R16 2.04376 -0.00008 -0.00052 0.00076 0.00024 2.04400 R17 2.04135 -0.00003 -0.00051 0.00077 0.00026 2.04161 R18 2.93112 0.00005 -0.00019 0.00030 0.00011 2.93123 R19 2.05681 -0.00017 -0.00057 0.00071 0.00015 2.05695 R20 2.06513 -0.00003 -0.00053 0.00082 0.00029 2.06541 R21 2.94955 0.00013 0.00177 -0.00239 -0.00062 2.94893 R22 2.79050 0.00007 -0.00045 0.00084 0.00039 2.79089 R23 2.63863 -0.00011 -0.00023 0.00022 -0.00002 2.63861 R24 2.63398 0.00052 0.00092 -0.00069 0.00024 2.63422 R25 2.62323 0.00000 -0.00011 0.00018 0.00008 2.62331 R26 2.04689 -0.00000 -0.00037 0.00063 0.00026 2.04715 R27 2.63764 0.00025 0.00025 -0.00005 0.00020 2.63784 R28 2.60946 -0.00045 0.00006 -0.00073 -0.00067 2.60880 R29 2.05839 -0.00005 -0.00034 0.00044 0.00011 2.05850 R30 2.58892 -0.00046 0.00007 -0.00066 -0.00058 2.58834 R31 2.60811 -0.00016 0.00015 -0.00044 -0.00030 2.60781 R32 2.05060 -0.00005 -0.00044 0.00050 0.00005 2.05066 R33 2.65217 -0.00019 -0.00006 -0.00020 -0.00026 2.65191 R34 2.04409 -0.00005 -0.00041 0.00058 0.00017 2.04426 R35 2.76879 0.00007 0.00009 -0.00004 0.00004 2.76883 R36 2.65091 0.00004 0.00018 -0.00026 -0.00009 2.65083 R37 2.65173 0.00011 0.00008 0.00005 0.00013 2.65186 R38 2.61690 -0.00017 -0.00003 -0.00017 -0.00020 2.61670 R39 2.05039 -0.00001 -0.00057 0.00091 0.00034 2.05073 R40 2.65186 0.00002 0.00008 -0.00004 0.00004 2.65190 R41 2.04913 -0.00000 -0.00046 0.00073 0.00027 2.04940 R42 2.65324 0.00009 0.00013 -0.00015 -0.00001 2.65323 R43 2.69241 -0.00006 -0.00026 0.00031 0.00006 2.69247 R44 2.61541 -0.00014 -0.00008 -0.00006 -0.00014 2.61527 R45 2.04956 -0.00000 -0.00045 0.00074 0.00028 2.04985 R46 2.04935 -0.00005 -0.00041 0.00058 0.00017 2.04951 A1 1.54938 -0.00015 0.00010 -0.00050 -0.00039 1.54899 A2 1.89667 -0.00004 0.00092 -0.00161 -0.00069 1.89598 A3 1.78277 -0.00007 -0.00103 0.00182 0.00079 1.78356 A4 1.77550 -0.00025 -0.00128 0.00208 0.00080 1.77630 A5 1.91576 0.00008 0.00082 -0.00138 -0.00056 1.91520 A6 2.10663 -0.00012 -0.00017 -0.00000 -0.00018 2.10645 A7 2.25316 0.00005 -0.00064 0.00136 0.00073 2.25389 A8 1.95297 -0.00008 -0.00020 0.00004 -0.00015 1.95282 A9 2.02112 0.00023 0.00138 -0.00227 -0.00089 2.02023 A10 2.14717 -0.00009 -0.00063 0.00108 0.00045 2.14762 A11 2.11486 -0.00014 -0.00075 0.00118 0.00042 2.11529 A12 1.92949 0.00001 0.00011 -0.00024 -0.00014 1.92935 A13 2.21878 -0.00005 0.00008 -0.00016 -0.00008 2.21870 A14 2.13491 0.00004 -0.00019 0.00041 0.00022 2.13512 A15 1.94403 -0.00006 -0.00039 0.00056 0.00018 1.94421 A16 1.88069 0.00011 0.00057 -0.00029 0.00028 1.88097 A17 1.91179 -0.00006 -0.00035 0.00018 -0.00017 1.91162 A18 1.92775 0.00005 0.00081 -0.00110 -0.00029 1.92746 A19 1.88741 -0.00003 -0.00012 -0.00014 -0.00026 1.88715 A20 1.91216 -0.00001 -0.00053 0.00081 0.00027 1.91243 A21 1.82083 -0.00034 -0.00108 0.00063 -0.00044 1.82038 A22 1.94352 0.00004 -0.00061 0.00026 -0.00035 1.94317 A23 1.96086 0.00000 -0.00050 -0.00074 -0.00123 1.95962 A24 1.89694 0.00041 0.00103 -0.00006 0.00097 1.89791 A25 1.92922 0.00018 0.00000 0.00115 0.00116 1.93038 A26 1.91016 -0.00027 0.00109 -0.00111 -0.00002 1.91014 A27 2.08980 -0.00013 -0.00155 0.00153 -0.00002 2.08978 A28 2.12179 0.00020 0.00198 -0.00202 -0.00004 2.12174 A29 2.06520 -0.00006 -0.00031 0.00045 0.00014 2.06534 A30 2.07702 0.00002 0.00055 -0.00061 -0.00006 2.07696 A31 2.12506 0.00001 -0.00054 0.00063 0.00009 2.12515 A32 2.07985 -0.00004 0.00010 -0.00025 -0.00015 2.07971 A33 2.06650 0.00002 -0.00015 0.00029 0.00013 2.06663 A34 2.08674 0.00001 0.00042 -0.00063 -0.00021 2.08653 A35 2.12934 -0.00003 -0.00029 0.00038 0.00009 2.12943 A36 2.06399 -0.00014 0.00004 -0.00064 -0.00060 2.06339 A37 2.06964 0.00009 -0.00013 0.00056 0.00044 2.07008 A38 2.14892 0.00006 0.00008 0.00006 0.00014 2.14906 A39 2.09743 0.00041 0.00016 0.00097 0.00113 2.09856 A40 2.05360 0.00031 0.00139 -0.00101 0.00038 2.05398 A41 2.09638 -0.00010 -0.00118 0.00152 0.00035 2.09673 A42 2.13151 -0.00020 -0.00019 -0.00048 -0.00067 2.13084 A43 2.23377 -0.00029 -0.00012 -0.00080 -0.00091 2.23286 A44 2.04220 0.00015 0.00037 0.00016 0.00053 2.04274 A45 2.00695 0.00014 -0.00028 0.00068 0.00040 2.00735 A46 1.96720 0.00012 0.00013 0.00014 0.00028 1.96749 A47 2.18650 -0.00024 -0.00026 -0.00025 -0.00052 2.18598 A48 2.12812 0.00012 0.00006 0.00008 0.00013 2.12825 A49 1.95264 -0.00001 0.00009 -0.00014 -0.00004 1.95260 A50 2.09754 0.00005 -0.00043 0.00080 0.00038 2.09792 A51 2.23294 -0.00004 0.00034 -0.00066 -0.00031 2.23263 A52 2.00235 0.00012 -0.00012 0.00049 0.00037 2.00272 A53 2.09916 -0.00004 0.00026 -0.00060 -0.00034 2.09882 A54 2.18167 -0.00008 -0.00014 0.00011 -0.00004 2.18163 A55 2.12001 -0.00003 -0.00039 0.00054 0.00015 2.12016 A56 2.08551 0.00004 0.00021 -0.00024 -0.00003 2.08548 A57 2.07766 -0.00001 0.00018 -0.00030 -0.00012 2.07753 A58 2.10701 0.00007 -0.00006 0.00019 0.00013 2.10714 A59 2.10399 -0.00003 0.00022 -0.00040 -0.00018 2.10382 A60 2.07217 -0.00004 -0.00016 0.00021 0.00005 2.07222 A61 2.09046 -0.00004 -0.00027 0.00038 0.00011 2.09057 A62 2.10072 0.00003 -0.00012 0.00021 0.00009 2.10081 A63 2.09201 0.00001 0.00039 -0.00060 -0.00021 2.09180 A64 2.09361 -0.00001 0.00045 -0.00074 -0.00029 2.09332 A65 2.09439 -0.00043 -0.00037 0.00007 -0.00030 2.09409 A66 2.09519 0.00043 -0.00008 0.00067 0.00059 2.09578 A67 2.09017 0.00006 -0.00030 0.00056 0.00026 2.09043 A68 2.09121 -0.00001 0.00040 -0.00065 -0.00025 2.09096 A69 2.10181 -0.00004 -0.00010 0.00009 -0.00001 2.10179 A70 2.10747 -0.00007 0.00000 -0.00009 -0.00009 2.10738 A71 2.07663 -0.00002 0.00035 -0.00066 -0.00031 2.07632 A72 2.09908 0.00009 -0.00035 0.00075 0.00040 2.09948 A73 3.12159 0.00180 0.01004 0.01474 0.02478 3.14637 A74 3.14157 0.00001 0.00008 -0.00029 -0.00021 3.14136 D1 -0.01829 0.00017 0.00329 0.00161 0.00490 -0.01339 D2 3.06792 0.00007 0.00183 0.00108 0.00291 3.07083 D3 0.00956 -0.00018 -0.00362 -0.00128 -0.00490 0.00466 D4 3.14011 -0.00005 -0.00063 -0.00106 -0.00168 3.13842 D5 -2.98806 -0.00008 -0.00271 0.00495 0.00224 -2.98582 D6 -0.94500 0.00023 -0.00240 0.00536 0.00297 -0.94204 D7 1.20481 -0.00009 -0.00179 0.00356 0.00177 1.20658 D8 0.00202 0.00009 0.00100 0.00055 0.00155 0.00357 D9 3.13434 0.00000 0.00047 -0.00075 -0.00028 3.13406 D10 -0.01065 -0.00007 -0.00086 -0.00038 -0.00124 -0.01190 D11 3.13395 -0.00002 0.00070 -0.00140 -0.00071 3.13324 D12 -0.01335 0.00002 0.00010 0.00020 0.00031 -0.01304 D13 -3.03402 0.00002 0.00005 0.00028 0.00033 -3.03369 D14 0.00704 -0.00007 -0.00070 -0.00048 -0.00117 0.00587 D15 -3.12547 0.00001 -0.00018 0.00080 0.00062 -3.12485 D16 0.01595 0.00003 0.00052 0.00010 0.00063 0.01658 D17 -3.12848 -0.00001 -0.00094 0.00106 0.00012 -3.12836 D18 3.02350 0.00002 0.00064 -0.00014 0.00051 3.02401 D19 -0.12093 -0.00002 -0.00082 0.00082 0.00000 -0.12093 D20 1.72583 0.00010 0.00129 -0.00105 0.00024 1.72607 D21 -0.39114 0.00000 0.00016 0.00015 0.00031 -0.39083 D22 -2.47015 -0.00002 0.00067 -0.00076 -0.00009 -2.47024 D23 -1.26896 0.00009 0.00110 -0.00072 0.00038 -1.26858 D24 2.89725 -0.00000 -0.00003 0.00048 0.00045 2.89770 D25 0.81824 -0.00002 0.00048 -0.00042 0.00006 0.81830 D26 0.02205 -0.00011 -0.00198 -0.00147 -0.00346 0.01859 D27 -3.06626 -0.00000 -0.00057 -0.00095 -0.00152 -3.06779 D28 -0.01498 -0.00003 -0.00084 0.00050 -0.00034 -0.01532 D29 3.13032 0.00002 -0.00008 0.00140 0.00132 3.13164 D30 1.18791 -0.00004 0.00098 0.00286 0.00384 1.19174 D31 -0.88711 -0.00011 0.00176 0.00225 0.00401 -0.88311 D32 -2.98377 -0.00015 -0.00025 0.00296 0.00271 -2.98106 D33 -3.00598 0.00009 0.00197 0.00214 0.00411 -3.00187 D34 1.20218 0.00002 0.00275 0.00153 0.00428 1.20647 D35 -0.89447 -0.00001 0.00075 0.00224 0.00299 -0.89149 D36 -0.91370 0.00009 0.00172 0.00238 0.00411 -0.90959 D37 -2.98872 0.00002 0.00250 0.00178 0.00428 -2.98444 D38 1.19781 -0.00001 0.00050 0.00248 0.00298 1.20079 D39 -0.07630 -0.00013 -0.00114 -0.00453 -0.00568 -0.08198 D40 -3.09457 -0.00020 -0.00222 -0.00419 -0.00641 -3.10098 D41 1.91992 -0.00028 -0.00217 -0.00366 -0.00584 1.91408 D42 -1.09835 -0.00035 -0.00325 -0.00332 -0.00657 -1.10493 D43 -2.25482 0.00003 -0.00086 -0.00297 -0.00383 -2.25865 D44 1.01009 -0.00004 -0.00194 -0.00263 -0.00457 1.00552 D45 0.20887 -0.00006 0.00002 0.00003 0.00005 0.20892 D46 -2.95874 -0.00006 -0.00124 0.00212 0.00089 -2.95785 D47 -1.81719 0.00025 0.00167 -0.00104 0.00063 -1.81656 D48 1.29839 0.00025 0.00041 0.00105 0.00146 1.29985 D49 2.37728 -0.00020 -0.00031 -0.00097 -0.00128 2.37600 D50 -0.79032 -0.00020 -0.00157 0.00112 -0.00045 -0.79078 D51 -3.04008 -0.00003 -0.00162 0.00194 0.00032 -3.03976 D52 0.04729 -0.00009 0.00082 -0.00298 -0.00217 0.04513 D53 -0.01784 0.00006 -0.00041 0.00143 0.00102 -0.01681 D54 3.06954 -0.00000 0.00202 -0.00349 -0.00147 3.06808 D55 -0.01142 -0.00012 0.00094 -0.00186 -0.00093 -0.01235 D56 3.06764 0.00003 0.00134 -0.00126 0.00008 3.06772 D57 -3.03137 -0.00018 -0.00004 -0.00160 -0.00164 -3.03302 D58 0.04769 -0.00003 0.00036 -0.00100 -0.00064 0.04705 D59 -3.13936 -0.00003 0.00057 -0.00161 -0.00104 -3.14039 D60 -0.03554 -0.00004 -0.00006 -0.00039 -0.00045 -0.03599 D61 0.05503 0.00003 -0.00178 0.00316 0.00138 0.05640 D62 -3.12434 0.00002 -0.00241 0.00437 0.00196 -3.12238 D63 -3.12015 -0.00003 -0.00006 0.00008 0.00002 -3.12014 D64 0.05847 0.00002 -0.00009 0.00065 0.00057 0.05903 D65 0.05964 -0.00002 0.00059 -0.00117 -0.00058 0.05906 D66 -3.04492 0.00003 0.00056 -0.00060 -0.00003 -3.04495 D67 -0.02970 0.00005 -0.00064 0.00163 0.00100 -0.02871 D68 3.07306 0.00000 -0.00062 0.00104 0.00042 3.07349 D69 3.05399 0.00014 0.00067 -0.00004 0.00064 3.05463 D70 -0.02357 -0.00003 0.00017 -0.00056 -0.00039 -0.02396 D71 0.03378 0.00005 0.00054 0.00077 0.00131 0.03509 D72 3.11517 -0.00005 -0.00105 0.00020 -0.00085 3.11432 D73 -3.08224 0.00005 0.00177 -0.00128 0.00049 -3.08175 D74 -0.00085 -0.00005 0.00018 -0.00185 -0.00167 -0.00252 D75 0.00074 0.00016 0.00342 0.00076 0.00418 0.00491 D76 3.13842 0.00011 0.00263 -0.00020 0.00243 3.14084 D77 -3.12875 0.00002 0.00013 0.00051 0.00065 -3.12810 D78 0.00893 -0.00003 -0.00066 -0.00045 -0.00110 0.00783 D79 -3.10196 0.00001 -0.00202 0.00326 0.00124 -3.10073 D80 0.03691 0.00001 -0.00208 0.00352 0.00144 0.03835 D81 0.04374 0.00006 -0.00119 0.00426 0.00308 0.04682 D82 -3.10057 0.00007 -0.00124 0.00452 0.00328 -3.09729 D83 3.14027 0.00000 -0.00021 0.00040 0.00019 3.14046 D84 0.00290 0.00001 -0.00032 0.00074 0.00042 0.00332 D85 0.00138 -0.00000 -0.00015 0.00014 -0.00001 0.00137 D86 -3.13599 0.00000 -0.00027 0.00049 0.00022 -3.13577 D87 -3.14036 -0.00000 0.00016 -0.00039 -0.00023 -3.14059 D88 0.00159 -0.00001 0.00014 -0.00041 -0.00027 0.00131 D89 -0.00142 0.00000 0.00011 -0.00014 -0.00003 -0.00145 D90 3.14052 -0.00000 0.00008 -0.00016 -0.00007 3.14045 D91 -0.00052 0.00000 0.00007 -0.00005 0.00002 -0.00050 D92 -3.14054 0.00000 -0.00000 0.00009 0.00009 -3.14045 D93 3.13693 -0.00000 0.00019 -0.00040 -0.00021 3.13672 D94 -0.00310 -0.00000 0.00011 -0.00025 -0.00014 -0.00323 D95 -0.00033 0.00000 0.00005 -0.00004 0.00001 -0.00032 D96 -3.14070 -0.00000 0.00004 -0.00008 -0.00004 -3.14074 D97 3.13970 -0.00000 0.00012 -0.00018 -0.00006 3.13964 D98 -0.00067 -0.00000 0.00011 -0.00022 -0.00011 -0.00078 D99 0.00029 -0.00000 -0.00009 0.00004 -0.00005 0.00024 D100 -3.14122 0.00000 -0.00001 0.00002 0.00000 -3.14122 D101 3.14066 -0.00000 -0.00008 0.00008 0.00000 3.14066 D102 -0.00085 0.00000 -0.00000 0.00006 0.00006 -0.00079 D103 0.00060 0.00000 0.00001 0.00005 0.00006 0.00066 D104 -3.14135 0.00000 0.00004 0.00007 0.00010 -3.14125 D105 -3.14108 -0.00000 -0.00007 0.00007 0.00000 -3.14108 D106 0.00015 0.00000 -0.00004 0.00009 0.00005 0.00020 Item Value Threshold Converged? Maximum Force 0.001798 0.000002 NO RMS Force 0.000181 0.000001 NO Maximum Displacement 0.043958 0.000006 NO RMS Displacement 0.005046 0.000004 NO Predicted change in Energy=-2.963355D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182457 5.355372 7.778165 2 9 0 0.036068 7.360718 1.073378 3 9 0 2.828941 10.162206 4.824474 4 8 0 2.570730 5.932066 5.053765 5 1 0 1.621198 5.747867 5.053547 6 7 0 4.947442 6.182654 1.645662 7 7 0 4.795285 8.224034 2.637294 8 7 0 4.640546 7.228074 3.553202 9 7 0 1.774632 7.736092 8.787785 10 7 0 0.078551 9.106667 16.075953 11 6 0 4.979240 7.537023 1.519256 12 6 0 4.722505 6.028120 2.940000 13 6 0 4.279229 7.531288 4.917257 14 6 0 2.760012 7.331191 5.158042 15 6 0 1.971662 8.094998 4.048858 16 6 0 1.288614 7.376768 3.065380 17 6 0 0.695134 8.067466 2.017615 18 6 0 0.724149 9.460860 1.939472 19 6 0 1.427112 10.154362 2.904211 20 6 0 2.045746 9.481407 3.924251 21 6 0 2.371084 7.851485 6.484388 22 6 0 2.089149 7.132826 7.628254 23 6 0 1.811174 5.511238 9.418460 24 6 0 1.628523 6.852647 9.788054 25 6 0 1.296676 7.314584 11.138353 26 6 0 1.185695 6.418952 12.212248 27 6 0 0.872595 6.872617 13.482502 28 6 0 0.663967 8.242960 13.701474 29 6 0 0.773630 9.147864 12.633572 30 6 0 1.087152 8.682972 11.368314 31 6 0 0.342615 8.714579 15.006978 32 1 0 5.152895 8.037544 0.576249 33 1 0 4.615593 5.096516 3.476554 34 1 0 1.253881 6.294033 3.070610 35 1 0 0.163773 9.950402 1.143908 36 1 0 2.316565 8.929640 6.594786 37 1 0 1.733027 4.632562 10.044609 38 1 0 1.348019 5.356376 12.063125 39 1 0 0.789318 6.175105 14.308743 40 1 0 0.612262 10.206679 12.805377 41 1 0 1.174295 9.374566 10.537432 42 1 0 4.562536 8.563616 5.114368 43 1 0 4.821322 6.867000 5.595077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.320011 0.000000 3 F 5.678722 5.451531 0.000000 4 O 2.811705 4.930419 4.244212 0.000000 5 H 2.809378 4.577737 4.582304 0.967233 0.000000 6 N 6.777694 5.083005 5.516315 4.162539 4.781906 7 N 6.440857 5.083432 3.522325 4.005133 4.695158 8 N 5.234456 5.231475 3.675211 2.866264 3.682188 9 N 2.617916 7.916791 4.765022 4.222699 4.233334 10 N 9.346225 15.103887 11.630761 11.737874 11.625607 11 C 7.194132 4.966370 4.737070 4.568322 5.193143 12 C 5.505659 5.217546 4.922144 3.017842 3.763473 13 C 4.161232 5.727906 3.005607 2.344166 3.203794 14 C 3.332038 4.909706 2.851433 1.415716 1.953134 15 C 4.632247 3.624799 2.368514 2.459064 2.577062 16 C 5.205319 2.353125 3.636713 2.772122 2.591668 17 C 6.538464 1.351089 4.101161 4.158845 3.931287 18 C 7.285055 2.373640 3.639406 5.055796 4.928335 19 C 6.881589 3.618203 2.377519 4.874036 4.906579 20 C 5.647611 4.082107 1.373784 3.761546 3.923630 21 C 2.817804 5.913727 2.881732 2.402230 2.652328 22 C 1.786203 6.872661 4.193521 2.881273 2.960777 23 C 1.688998 8.729946 6.616046 4.450234 4.375448 24 C 2.566775 8.873535 6.085336 4.914134 4.861702 25 C 3.989234 10.143716 7.093790 6.368420 6.291644 26 C 4.667529 11.237570 8.443425 7.307479 7.203264 27 C 6.046257 12.446861 9.466263 8.649387 8.536553 28 C 6.762364 12.674439 9.336581 9.151986 9.051432 29 C 6.320030 11.720750 8.138502 8.427598 8.350757 30 C 5.016153 10.432585 6.931364 7.045709 6.984005 31 C 8.180772 14.002575 10.581155 10.572290 10.464556 32 H 8.239244 5.185282 5.287946 5.581109 6.145056 33 H 4.948840 5.645698 5.538071 2.714260 3.446384 34 H 4.889214 2.570957 4.529859 2.407907 2.089320 35 H 8.318819 2.593790 4.549126 6.101430 5.922050 36 H 3.767461 6.176416 2.217150 3.380058 3.603142 37 H 2.420994 9.529191 7.682956 5.224843 5.115380 38 H 4.365452 11.247806 8.814035 7.138457 7.025815 39 H 6.727648 13.309693 10.488489 9.427996 9.302322 40 H 7.160556 12.085995 8.283143 9.066167 8.999435 41 H 4.978339 9.742661 5.999676 6.623551 6.589814 42 H 4.801398 6.185909 2.375895 3.300912 4.072298 43 H 3.743595 6.602134 3.927059 2.496455 3.433149 6 7 8 9 10 6 N 0.000000 7 N 2.274581 0.000000 8 N 2.196771 1.361898 0.000000 9 N 7.968050 6.869568 5.989357 0.000000 10 N 15.507717 14.269695 13.459577 7.607402 0.000000 11 C 1.360627 1.325078 2.084970 7.946109 15.439494 12 C 1.322796 2.217874 1.350047 6.767845 14.268744 13 C 3.601203 2.438123 1.443307 4.614752 12.026804 14 C 4.294275 3.360606 2.474379 3.782850 11.381711 15 C 4.276410 3.159432 2.849592 4.756581 12.217134 16 C 4.102260 3.632885 3.390506 5.754238 13.180737 17 C 4.666154 4.149669 4.316119 6.863696 14.110173 18 C 5.354360 4.311710 4.788280 7.139869 14.155648 19 C 5.454461 3.891272 4.394372 6.370654 13.281983 20 C 4.949099 3.285911 3.456613 5.174320 12.315606 21 C 5.730261 4.562419 3.759115 2.382165 9.941294 22 C 6.698065 5.781313 4.808819 1.344383 8.905178 23 C 8.408530 7.889765 6.734547 2.312804 7.762172 24 C 8.818315 7.939928 6.934451 1.342521 6.857164 25 C 10.233306 9.237714 8.289962 2.435422 5.392150 26 C 11.218704 10.390727 9.357871 3.716000 4.835059 27 C 12.537592 11.611733 10.626137 4.857944 3.513898 28 C 12.958998 11.810344 10.946716 5.063085 2.593618 29 C 12.122185 10.814470 10.054440 4.217249 3.512096 30 C 10.755622 9.496925 8.707428 2.833433 4.833080 31 C 14.357571 13.155835 12.323591 6.456506 1.168833 32 H 2.150924 2.100136 3.127299 8.884417 16.344199 33 H 2.154526 3.243148 2.133082 6.576291 13.978946 34 H 3.960465 4.056379 3.546101 5.919190 13.357817 35 H 6.109925 5.163473 5.766911 8.119538 14.956107 36 H 6.241897 4.722676 4.188967 2.554896 9.743335 37 H 9.125654 8.783189 7.571573 3.348617 7.689735 38 H 11.052698 10.438074 9.314654 4.070983 5.637288 39 H 13.328304 12.508741 11.472679 5.821383 3.496037 40 H 12.630353 11.172219 10.521497 4.857566 3.491640 41 H 10.172930 8.766269 8.087137 2.471085 5.652225 42 H 4.224815 2.511053 2.055966 4.685210 11.855690 43 H 4.010251 3.254335 2.081419 4.497892 11.720016 11 12 13 14 15 11 C 0.000000 12 C 2.088352 0.000000 13 C 3.469361 2.523005 0.000000 14 C 4.267095 3.235596 1.551140 0.000000 15 C 3.969351 3.615065 2.529180 1.560508 0.000000 16 C 4.004610 3.691366 3.520952 2.558579 1.396295 17 C 4.345491 4.607542 4.641244 3.829896 2.399214 18 C 4.688660 5.363918 5.022853 4.363419 2.805598 19 C 4.624519 5.280793 4.366628 3.850542 2.418208 20 C 4.262630 4.478726 3.126895 2.579893 1.393967 21 C 5.617285 4.627799 2.489867 1.476877 2.480048 22 C 6.770218 5.489505 3.507808 2.567363 3.708322 23 C 8.748593 7.121339 5.516586 4.729026 5.961057 24 C 8.948112 7.559658 5.586722 4.790228 5.882138 25 C 10.302319 8.977989 6.902508 6.156765 7.164188 26 C 11.400927 9.931584 8.001508 7.285086 8.370651 27 C 12.665908 11.255191 9.241342 8.548056 9.575792 28 C 12.943198 11.712668 9.525705 8.843922 9.741917 29 C 11.992081 10.922077 8.628097 7.945412 8.731616 30 C 10.652018 9.555131 7.289161 6.572158 7.396114 31 C 14.310960 13.115352 10.894933 10.235190 11.095858 32 H 1.081638 3.132146 4.456899 5.217054 4.709837 33 H 3.149496 1.080373 2.849014 3.356240 4.038415 34 H 4.222561 3.481254 3.754149 2.775158 2.171556 35 H 5.399445 6.276328 6.085003 5.451055 3.892265 36 H 5.898323 5.250222 2.936246 2.194520 2.701357 37 H 9.573685 7.833265 6.416813 5.675900 6.927802 38 H 11.362841 9.750375 8.024067 7.319412 8.492200 39 H 13.527056 12.030789 10.110327 9.431622 10.504721 40 H 12.392501 11.475196 9.100923 8.447662 9.109543 41 H 9.958999 9.028259 6.680168 5.968896 6.661431 42 H 3.761963 3.343981 1.088493 2.184003 2.840342 43 H 4.133544 2.786202 1.092970 2.157654 3.466892 16 17 18 19 20 16 C 0.000000 17 C 1.388197 0.000000 18 C 2.435103 1.395886 0.000000 19 C 2.785710 2.382641 1.380516 0.000000 20 C 2.395916 2.731052 2.384616 1.369693 0.000000 21 C 3.617556 4.775721 5.094973 4.360274 3.052342 22 C 4.638985 5.856286 6.296444 5.646640 4.386040 23 C 6.641905 7.909004 8.527392 8.008841 6.782595 24 C 6.751637 7.920020 8.319911 7.637354 6.439615 25 C 8.073217 9.171507 9.463282 8.711053 7.569643 26 C 9.197457 10.338703 10.723626 10.032503 8.877455 27 C 10.437608 11.528346 11.830578 11.089525 9.977085 28 C 10.689573 11.685218 11.825041 10.991666 9.951741 29 C 9.744347 10.671081 10.698794 9.803089 8.808053 30 C 8.407465 9.379131 9.467837 8.597767 7.547879 31 C 12.053482 13.010249 13.094358 12.236261 11.239017 32 H 4.643821 4.685090 4.847474 4.876658 4.790432 33 H 4.054307 5.130793 6.045945 6.006312 5.102138 34 H 1.083305 2.136834 3.404245 3.867795 3.393392 35 H 3.403074 2.142699 1.089309 2.176303 3.389998 36 H 3.990589 4.931822 4.948730 3.988911 2.740355 37 H 7.512511 8.792520 9.488074 9.031563 7.814594 38 H 9.221981 10.425379 10.941863 10.339856 9.151173 39 H 11.318415 12.436306 12.798410 12.095644 10.970319 40 H 10.165303 10.998131 10.892045 9.934777 9.025258 41 H 7.735362 8.632808 8.610168 7.677112 6.671206 42 H 4.040486 4.979241 5.061445 4.152848 2.931373 43 H 4.374844 5.591492 6.072758 5.437662 4.163004 21 22 23 24 25 21 C 0.000000 22 C 1.379995 0.000000 23 C 3.794606 2.431390 0.000000 24 C 3.530338 2.226076 1.403332 0.000000 25 C 4.806455 3.603033 2.544563 1.465201 0.000000 26 C 6.022100 4.726399 3.003402 2.502180 1.402756 27 C 7.223382 5.984976 4.387564 3.771043 2.422852 28 C 7.426563 6.336209 5.207936 4.263589 2.798534 29 C 6.484207 5.553754 4.963718 3.754442 2.422844 30 C 5.117870 4.170732 3.792893 2.477982 1.403306 31 C 8.803077 7.745831 6.606784 5.688366 4.223325 32 H 6.532932 7.741823 9.784377 9.933909 11.267260 33 H 4.655613 5.269353 6.583541 7.200113 8.639341 34 H 3.915058 4.708860 6.420167 6.751034 8.132148 35 H 6.148040 7.327520 9.533537 9.298540 10.398074 36 H 1.085162 2.085261 4.462514 3.870951 4.928750 37 H 4.841876 3.495271 1.081777 2.237302 2.929150 38 H 6.196333 4.834577 2.689377 2.737418 2.166199 39 H 8.156762 6.872825 5.039819 4.647575 3.406934 40 H 6.971033 6.199385 5.912340 4.624560 3.407580 41 H 4.492131 3.784927 4.072225 2.669824 2.149327 42 H 2.680773 3.805840 5.950816 5.777473 6.965222 43 H 2.786351 3.416027 5.051469 5.270222 6.584176 26 27 28 29 30 26 C 0.000000 27 C 1.384698 0.000000 28 C 2.411846 1.403323 0.000000 29 C 2.791823 2.430478 1.404027 0.000000 30 C 2.418207 2.791632 2.411707 1.383943 0.000000 31 C 3.713651 2.449026 1.424792 2.450829 3.714190 32 H 12.399799 13.647322 13.873147 12.875940 11.550564 33 H 9.477626 10.829753 11.404580 10.724975 9.359084 34 H 9.142746 10.434923 10.824120 9.991258 8.636360 35 H 11.662917 12.736408 12.682981 11.533793 10.343959 36 H 6.256061 7.331918 7.328549 6.236603 4.935471 37 H 2.861716 4.192528 5.248859 5.292554 4.309892 38 H 1.085197 2.130644 3.388876 3.876946 3.408380 39 H 2.147526 1.084496 2.158822 3.412292 3.876109 40 H 3.876533 3.412073 2.159134 1.084733 2.147639 41 H 3.397174 3.876107 3.398842 2.146097 1.084556 42 H 8.147548 9.300581 9.436103 8.440118 7.155724 43 H 7.563431 8.820655 9.213607 8.433657 7.111403 31 32 33 34 35 31 C 0.000000 32 H 15.226396 0.000000 33 H 12.817933 4.165346 0.000000 34 H 12.213367 4.946108 3.591649 0.000000 35 H 13.919194 5.373324 6.987141 4.274290 0.000000 36 H 8.643362 6.712927 5.449930 4.527199 5.948827 37 H 6.574284 10.627288 7.187753 7.185174 10.486394 38 H 4.577623 12.394115 9.190962 9.041758 11.905328 39 H 2.671329 14.528967 11.538633 11.248359 13.709743 40 H 2.673223 13.223996 11.365182 10.511240 11.672903 41 H 4.593922 10.809350 8.944285 8.077712 9.465254 42 H 10.756126 4.606496 3.834845 4.502794 6.085790 43 H 10.585663 5.164179 2.768588 4.407705 7.142341 36 37 38 39 40 36 H 0.000000 37 H 5.541360 0.000000 38 H 6.603713 2.178657 0.000000 39 H 8.332171 4.631724 2.454641 0.000000 40 H 6.565586 6.320501 4.961624 4.306396 0.000000 41 H 4.128825 4.800172 4.301600 4.960599 2.480296 42 H 2.714773 6.911337 8.300887 10.221482 8.800905 43 H 3.395248 5.859063 7.495430 9.626202 8.992112 41 42 43 41 H 0.000000 42 H 6.445730 0.000000 43 H 6.634423 1.782290 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): 0.3452001 0.0570095 0.0543082 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 2809.6274382137 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-23567.chk" B after Tr= 0.007452 -0.004053 0.003407 Rot= 1.000000 0.000110 0.000008 -0.000249 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 4.22D-15 for 2687. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2557 372. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2687. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2557 372. EnCoef did 3 forward-backward iterations Error on total polarization charges = 0.00968 SCF Done: E(RM06L) = -1754.61721938 A.U. after 11 cycles NFock= 11 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 -0.000066456 -0.000110728 -0.000045774 2 9 0.000061711 0.000058446 0.000140860 3 9 -0.000107432 0.000031724 -0.000163581 4 8 -0.000138294 -0.000327872 -0.000014443 5 1 0.000194658 0.000014111 -0.000048322 6 7 -0.000063991 -0.000413629 0.000062508 7 7 -0.000013462 0.000503509 0.000128143 8 7 0.000075192 -0.000001247 -0.000303693 9 7 0.000003597 0.000030300 -0.000221756 10 7 0.000006152 -0.000154813 0.000118656 11 6 -0.000040831 -0.000209645 0.000618433 12 6 0.000025470 -0.000101160 -0.000387430 13 6 0.000079885 0.000102254 -0.000073533 14 6 0.000221931 0.000420499 -0.000084844 15 6 -0.000243487 -0.000350932 -0.000094121 16 6 0.000064226 0.000039392 0.000057417 17 6 -0.000049179 -0.000332051 -0.000193291 18 6 0.000039175 0.000478155 0.000008861 19 6 0.000027716 -0.000402912 0.000087049 20 6 0.000000337 0.000567011 0.000015555 21 6 -0.000025320 0.000089348 0.000061752 22 6 0.000014572 0.000158744 0.000138961 23 6 -0.000013884 0.000037822 0.000193853 24 6 0.000023733 -0.000256665 -0.000020352 25 6 -0.000011594 -0.000036484 0.000032380 26 6 0.000018944 -0.000146018 0.000067327 27 6 0.000010183 -0.000150546 0.000020712 28 6 0.000000184 -0.000175623 0.000155187 29 6 -0.000006122 0.000168995 -0.000053515 30 6 -0.000057877 0.000183703 0.000051025 31 6 -0.000006546 0.000330098 -0.000306241 32 1 -0.000043141 -0.000068819 0.000179396 33 1 0.000042522 0.000086222 -0.000084588 34 1 0.000015859 0.000084374 0.000005613 35 1 0.000030971 -0.000054302 0.000083519 36 1 0.000002775 -0.000133710 0.000006630 37 1 0.000002388 0.000100809 -0.000051984 38 1 -0.000009758 0.000122313 0.000019543 39 1 0.000008636 0.000053354 -0.000092748 40 1 0.000015187 -0.000082974 -0.000030975 41 1 -0.000011156 -0.000063143 0.000091029 42 1 0.000002131 -0.000152960 0.000019916 43 1 -0.000079607 0.000065049 -0.000093134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000618433 RMS 0.000165750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000554808 RMS 0.000117501 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= -2.49D-05 DEPred=-2.96D-05 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 3.36D-02 DXNew= 6.3842D-01 1.0072D-01 Trust test= 8.42D-01 RLast= 3.36D-02 DXMaxT set to 3.80D-01 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00314 0.00886 0.01078 0.01123 0.01174 Eigenvalues --- 0.01348 0.01465 0.01568 0.01683 0.01713 Eigenvalues --- 0.01758 0.01801 0.01827 0.02006 0.02044 Eigenvalues --- 0.02049 0.02120 0.02125 0.02130 0.02155 Eigenvalues --- 0.02166 0.02172 0.02174 0.02177 0.02184 Eigenvalues --- 0.02209 0.02212 0.02220 0.02267 0.02293 Eigenvalues --- 0.02323 0.02430 0.02449 0.02480 0.02594 Eigenvalues --- 0.03586 0.04636 0.05480 0.06601 0.07129 Eigenvalues --- 0.07427 0.08375 0.09286 0.12596 0.13639 Eigenvalues --- 0.15693 0.15983 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16013 0.16087 Eigenvalues --- 0.16304 0.17244 0.18798 0.22036 0.22123 Eigenvalues --- 0.22319 0.22956 0.23394 0.23513 0.23663 Eigenvalues --- 0.23730 0.24000 0.24555 0.24904 0.24943 Eigenvalues --- 0.24989 0.24997 0.25165 0.25345 0.26027 Eigenvalues --- 0.26258 0.26459 0.27758 0.30955 0.32613 Eigenvalues --- 0.34173 0.34290 0.34811 0.34877 0.34961 Eigenvalues --- 0.35048 0.35140 0.35169 0.35277 0.35404 Eigenvalues --- 0.35588 0.35670 0.35949 0.36276 0.37159 Eigenvalues --- 0.39763 0.41407 0.41543 0.41874 0.42283 Eigenvalues --- 0.43385 0.43689 0.44139 0.45130 0.45221 Eigenvalues --- 0.46029 0.46215 0.46682 0.46720 0.48165 Eigenvalues --- 0.48707 0.49234 0.50705 0.51019 0.51797 Eigenvalues --- 0.53084 0.53644 0.53886 0.55133 0.56005 Eigenvalues --- 0.58700 0.64666 1.22399 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.43918183D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.98928 0.04821 0.12219 -0.15968 Iteration 1 RMS(Cart)= 0.00812391 RMS(Int)= 0.00001508 Iteration 2 RMS(Cart)= 0.00003068 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37544 0.00011 0.00006 0.00056 0.00062 3.37605 R2 3.19174 0.00007 0.00017 0.00044 0.00061 3.19236 R3 2.55319 -0.00016 -0.00003 -0.00049 -0.00052 2.55267 R4 2.59608 -0.00015 0.00033 -0.00097 -0.00064 2.59543 R5 1.82780 -0.00019 0.00028 -0.00034 -0.00006 1.82774 R6 2.67531 0.00031 -0.00003 0.00083 0.00081 2.67612 R7 2.57121 0.00012 -0.00012 0.00023 0.00011 2.57132 R8 2.49972 -0.00053 0.00002 -0.00059 -0.00057 2.49915 R9 2.57361 -0.00029 0.00003 -0.00015 -0.00012 2.57350 R10 2.50403 -0.00008 0.00005 -0.00018 -0.00013 2.50391 R11 2.55122 0.00022 0.00002 0.00032 0.00034 2.55156 R12 2.72745 -0.00016 -0.00003 -0.00033 -0.00036 2.72709 R13 2.54051 -0.00011 0.00013 -0.00045 -0.00032 2.54019 R14 2.53700 0.00016 -0.00016 0.00044 0.00028 2.53728 R15 2.20877 0.00005 -0.00004 0.00005 0.00001 2.20878 R16 2.04400 -0.00019 0.00021 -0.00044 -0.00023 2.04376 R17 2.04161 -0.00012 0.00022 -0.00034 -0.00012 2.04149 R18 2.93123 -0.00006 0.00010 -0.00029 -0.00018 2.93104 R19 2.05695 -0.00014 0.00027 -0.00043 -0.00016 2.05680 R20 2.06541 -0.00014 0.00022 -0.00036 -0.00014 2.06527 R21 2.94893 0.00019 -0.00077 0.00126 0.00049 2.94942 R22 2.79089 0.00012 0.00020 -0.00001 0.00019 2.79108 R23 2.63861 -0.00009 0.00013 -0.00030 -0.00017 2.63844 R24 2.63422 0.00040 -0.00051 0.00118 0.00068 2.63490 R25 2.62331 -0.00000 0.00004 0.00000 0.00004 2.62336 R26 2.04715 -0.00009 0.00015 -0.00020 -0.00006 2.04709 R27 2.63784 0.00022 -0.00017 0.00066 0.00049 2.63833 R28 2.60880 -0.00019 0.00007 -0.00081 -0.00074 2.60806 R29 2.05850 -0.00010 0.00015 -0.00032 -0.00017 2.05833 R30 2.58834 -0.00026 0.00005 -0.00065 -0.00060 2.58775 R31 2.60781 0.00008 0.00001 0.00011 0.00012 2.60793 R32 2.05066 -0.00013 0.00021 -0.00043 -0.00022 2.05044 R33 2.65191 -0.00015 0.00006 -0.00054 -0.00048 2.65143 R34 2.04426 -0.00011 0.00018 -0.00032 -0.00014 2.04412 R35 2.76883 0.00009 -0.00004 0.00021 0.00016 2.76899 R36 2.65083 0.00004 -0.00006 0.00010 0.00004 2.65086 R37 2.65186 0.00012 -0.00008 0.00028 0.00020 2.65206 R38 2.61670 -0.00008 0.00005 -0.00022 -0.00017 2.61653 R39 2.05073 -0.00012 0.00024 -0.00034 -0.00010 2.05062 R40 2.65190 0.00008 -0.00007 0.00021 0.00014 2.65204 R41 2.04940 -0.00010 0.00020 -0.00029 -0.00009 2.04931 R42 2.65323 0.00004 -0.00005 0.00009 0.00004 2.65327 R43 2.69247 -0.00011 0.00012 -0.00029 -0.00017 2.69230 R44 2.61527 -0.00011 0.00008 -0.00026 -0.00019 2.61509 R45 2.04985 -0.00009 0.00018 -0.00024 -0.00006 2.04979 R46 2.04951 -0.00011 0.00019 -0.00033 -0.00014 2.04937 A1 1.54899 0.00001 0.00004 -0.00022 -0.00018 1.54880 A2 1.89598 0.00005 -0.00038 0.00026 -0.00012 1.89586 A3 1.78356 -0.00035 0.00025 -0.00084 -0.00058 1.78298 A4 1.77630 -0.00055 0.00034 -0.00128 -0.00094 1.77536 A5 1.91520 0.00030 -0.00023 0.00067 0.00043 1.91563 A6 2.10645 -0.00019 0.00011 -0.00064 -0.00053 2.10592 A7 2.25389 -0.00011 0.00011 -0.00009 0.00003 2.25391 A8 1.95282 0.00002 0.00017 -0.00018 -0.00001 1.95280 A9 2.02023 0.00055 -0.00035 0.00136 0.00101 2.02123 A10 2.14762 -0.00025 0.00015 -0.00058 -0.00042 2.14720 A11 2.11529 -0.00030 0.00021 -0.00079 -0.00058 2.11471 A12 1.92935 0.00005 -0.00000 0.00008 0.00008 1.92944 A13 2.21870 -0.00006 -0.00006 -0.00011 -0.00018 2.21853 A14 2.13512 0.00001 0.00007 0.00002 0.00009 2.13522 A15 1.94421 -0.00010 0.00023 -0.00030 -0.00007 1.94414 A16 1.88097 0.00009 -0.00017 0.00110 0.00093 1.88190 A17 1.91162 -0.00003 -0.00001 -0.00068 -0.00069 1.91093 A18 1.92746 0.00008 -0.00021 0.00082 0.00061 1.92807 A19 1.88715 -0.00001 -0.00006 -0.00064 -0.00071 1.88644 A20 1.91243 -0.00002 0.00023 -0.00031 -0.00008 1.91235 A21 1.82038 -0.00021 0.00050 -0.00174 -0.00123 1.81915 A22 1.94317 -0.00000 0.00031 -0.00079 -0.00048 1.94269 A23 1.95962 0.00006 0.00052 -0.00110 -0.00058 1.95905 A24 1.89791 0.00021 -0.00057 0.00174 0.00117 1.89908 A25 1.93038 0.00005 -0.00018 0.00113 0.00094 1.93133 A26 1.91014 -0.00010 -0.00057 0.00077 0.00020 1.91033 A27 2.08978 -0.00012 0.00078 -0.00124 -0.00045 2.08933 A28 2.12174 0.00019 -0.00098 0.00140 0.00042 2.12216 A29 2.06534 -0.00007 0.00013 -0.00004 0.00009 2.06543 A30 2.07696 0.00008 -0.00025 0.00067 0.00042 2.07738 A31 2.12515 -0.00005 0.00026 -0.00054 -0.00029 2.12486 A32 2.07971 -0.00003 -0.00004 -0.00012 -0.00016 2.07955 A33 2.06663 -0.00001 0.00006 0.00001 0.00008 2.06670 A34 2.08653 0.00007 -0.00017 0.00037 0.00019 2.08673 A35 2.12943 -0.00006 0.00011 -0.00040 -0.00029 2.12914 A36 2.06339 -0.00006 0.00007 -0.00083 -0.00076 2.06264 A37 2.07008 0.00002 -0.00001 0.00040 0.00039 2.07047 A38 2.14906 0.00004 -0.00006 0.00040 0.00034 2.14940 A39 2.09856 0.00022 -0.00024 0.00197 0.00172 2.10029 A40 2.05398 0.00021 -0.00076 0.00180 0.00104 2.05502 A41 2.09673 -0.00011 0.00054 -0.00038 0.00017 2.09689 A42 2.13084 -0.00010 0.00019 -0.00141 -0.00122 2.12962 A43 2.23286 0.00008 0.00029 -0.00028 0.00000 2.23286 A44 2.04274 -0.00002 -0.00032 0.00057 0.00025 2.04298 A45 2.00735 -0.00006 0.00004 -0.00029 -0.00025 2.00710 A46 1.96749 -0.00004 -0.00016 0.00018 0.00001 1.96750 A47 2.18598 0.00005 0.00028 -0.00034 -0.00006 2.18592 A48 2.12825 -0.00002 -0.00004 0.00008 0.00004 2.12829 A49 1.95260 -0.00001 -0.00005 0.00002 -0.00004 1.95257 A50 2.09792 0.00002 0.00017 -0.00005 0.00012 2.09804 A51 2.23263 -0.00001 -0.00013 0.00005 -0.00009 2.23255 A52 2.00272 0.00002 -0.00001 0.00022 0.00021 2.00293 A53 2.09882 0.00004 -0.00006 -0.00007 -0.00013 2.09868 A54 2.18163 -0.00006 0.00008 -0.00015 -0.00008 2.18156 A55 2.12016 -0.00005 0.00018 -0.00026 -0.00007 2.12009 A56 2.08548 0.00004 -0.00010 0.00022 0.00012 2.08560 A57 2.07753 0.00001 -0.00008 0.00004 -0.00004 2.07749 A58 2.10714 -0.00002 0.00005 -0.00002 0.00003 2.10716 A59 2.10382 0.00001 -0.00009 0.00003 -0.00006 2.10376 A60 2.07222 0.00001 0.00004 -0.00001 0.00003 2.07226 A61 2.09057 -0.00002 0.00009 -0.00010 -0.00001 2.09057 A62 2.10081 -0.00001 0.00008 -0.00010 -0.00003 2.10078 A63 2.09180 0.00003 -0.00017 0.00020 0.00003 2.09183 A64 2.09332 0.00005 -0.00019 0.00020 0.00001 2.09332 A65 2.09409 0.00006 0.00005 -0.00000 0.00005 2.09414 A66 2.09578 -0.00012 0.00014 -0.00020 -0.00006 2.09572 A67 2.09043 -0.00004 0.00014 -0.00015 -0.00001 2.09042 A68 2.09096 0.00004 -0.00017 0.00020 0.00003 2.09099 A69 2.10179 0.00000 0.00003 -0.00005 -0.00002 2.10178 A70 2.10738 0.00002 -0.00001 0.00004 0.00002 2.10740 A71 2.07632 0.00000 -0.00013 0.00003 -0.00011 2.07622 A72 2.09948 -0.00002 0.00015 -0.00007 0.00008 2.09956 A73 3.14637 -0.00042 0.00223 -0.00818 -0.00595 3.14042 A74 3.14136 0.00002 0.00019 0.00054 0.00073 3.14209 D1 -0.01339 -0.00005 -0.00349 0.00274 -0.00075 -0.01414 D2 3.07083 -0.00004 -0.00209 0.00105 -0.00104 3.06979 D3 0.00466 0.00004 0.00366 -0.00315 0.00051 0.00517 D4 3.13842 0.00002 0.00090 -0.00065 0.00025 3.13867 D5 -2.98582 -0.00003 0.00113 0.00005 0.00118 -2.98464 D6 -0.94204 0.00010 0.00090 0.00073 0.00163 -0.94041 D7 1.20658 0.00001 0.00077 0.00034 0.00111 1.20769 D8 0.00357 -0.00002 -0.00105 0.00082 -0.00022 0.00335 D9 3.13406 0.00001 -0.00021 0.00030 0.00009 3.13416 D10 -0.01190 0.00002 0.00094 -0.00077 0.00017 -0.01172 D11 3.13324 0.00002 -0.00020 0.00052 0.00032 3.13356 D12 -0.01304 -0.00001 -0.00005 -0.00000 -0.00005 -0.01309 D13 -3.03369 0.00001 0.00000 0.00046 0.00047 -3.03322 D14 0.00587 0.00002 0.00069 -0.00052 0.00017 0.00604 D15 -3.12485 -0.00001 -0.00013 -0.00001 -0.00014 -3.12499 D16 0.01658 -0.00000 -0.00061 0.00053 -0.00007 0.01651 D17 -3.12836 -0.00000 0.00046 -0.00068 -0.00021 -3.12857 D18 3.02401 -0.00002 -0.00067 -0.00003 -0.00069 3.02331 D19 -0.12093 -0.00002 0.00040 -0.00124 -0.00083 -0.12176 D20 1.72607 0.00008 -0.00031 0.00153 0.00122 1.72729 D21 -0.39083 -0.00001 -0.00007 -0.00003 -0.00010 -0.39093 D22 -2.47024 -0.00002 -0.00024 0.00010 -0.00015 -2.47039 D23 -1.26858 0.00008 -0.00022 0.00205 0.00183 -1.26675 D24 2.89770 -0.00002 0.00002 0.00050 0.00051 2.89821 D25 0.81830 -0.00003 -0.00016 0.00062 0.00046 0.81876 D26 0.01859 0.00004 0.00230 -0.00151 0.00078 0.01938 D27 -3.06779 0.00003 0.00094 0.00013 0.00107 -3.06672 D28 -0.01532 -0.00002 0.00054 -0.00094 -0.00040 -0.01572 D29 3.13164 -0.00002 -0.00039 -0.00002 -0.00041 3.13123 D30 1.19174 -0.00010 -0.00538 -0.00297 -0.00835 1.18339 D31 -0.88311 -0.00009 -0.00574 -0.00197 -0.00771 -0.89081 D32 -2.98106 -0.00013 -0.00456 -0.00471 -0.00927 -2.99033 D33 -3.00187 0.00000 -0.00559 -0.00124 -0.00682 -3.00870 D34 1.20647 0.00002 -0.00595 -0.00024 -0.00618 1.20029 D35 -0.89149 -0.00002 -0.00477 -0.00298 -0.00775 -0.89923 D36 -0.90959 0.00001 -0.00547 -0.00153 -0.00700 -0.91659 D37 -2.98444 0.00002 -0.00583 -0.00053 -0.00636 -2.99080 D38 1.20079 -0.00002 -0.00465 -0.00327 -0.00792 1.19287 D39 -0.08198 0.00002 0.00119 -0.00456 -0.00338 -0.08535 D40 -3.10098 0.00000 0.00182 -0.00575 -0.00393 -3.10492 D41 1.91408 -0.00012 0.00164 -0.00608 -0.00444 1.90964 D42 -1.10493 -0.00013 0.00227 -0.00727 -0.00500 -1.10992 D43 -2.25865 0.00001 0.00071 -0.00316 -0.00245 -2.26110 D44 1.00552 0.00000 0.00134 -0.00435 -0.00300 1.00252 D45 0.20892 -0.00005 -0.00006 -0.00006 -0.00012 0.20880 D46 -2.95785 -0.00006 0.00044 -0.00044 -0.00000 -2.95786 D47 -1.81656 0.00014 -0.00090 0.00206 0.00117 -1.81540 D48 1.29985 0.00013 -0.00039 0.00167 0.00128 1.30113 D49 2.37600 -0.00009 0.00029 -0.00129 -0.00099 2.37500 D50 -0.79078 -0.00009 0.00079 -0.00167 -0.00088 -0.79165 D51 -3.03976 -0.00003 0.00076 -0.00123 -0.00047 -3.04023 D52 0.04513 -0.00002 -0.00005 -0.00096 -0.00101 0.04412 D53 -0.01681 0.00000 0.00007 0.00002 0.00009 -0.01672 D54 3.06808 0.00001 -0.00074 0.00030 -0.00044 3.06763 D55 -0.01235 0.00002 -0.00012 0.00102 0.00091 -0.01144 D56 3.06772 0.00001 -0.00067 0.00137 0.00070 3.06841 D57 -3.03302 0.00001 0.00046 -0.00006 0.00040 -3.03262 D58 0.04705 0.00001 -0.00009 0.00028 0.00018 0.04723 D59 -3.14039 0.00002 0.00003 0.00026 0.00029 -3.14010 D60 -0.03599 -0.00001 0.00006 -0.00048 -0.00041 -0.03641 D61 0.05640 0.00002 0.00081 0.00001 0.00082 0.05722 D62 -3.12238 -0.00002 0.00084 -0.00073 0.00011 -3.12227 D63 -3.12014 -0.00002 -0.00013 -0.00020 -0.00033 -3.12046 D64 0.05903 -0.00001 -0.00012 0.00040 0.00027 0.05931 D65 0.05906 0.00001 -0.00017 0.00056 0.00039 0.05945 D66 -3.04495 0.00003 -0.00016 0.00115 0.00099 -3.04396 D67 -0.02871 -0.00000 0.00014 -0.00024 -0.00010 -0.02880 D68 3.07349 -0.00002 0.00014 -0.00086 -0.00073 3.07276 D69 3.05463 0.00001 -0.00063 0.00025 -0.00038 3.05426 D70 -0.02396 -0.00001 -0.00001 -0.00017 -0.00019 -0.02415 D71 0.03509 -0.00002 -0.00071 0.00061 -0.00010 0.03500 D72 3.11432 -0.00001 0.00081 -0.00122 -0.00041 3.11391 D73 -3.08175 -0.00001 -0.00120 0.00098 -0.00022 -3.08197 D74 -0.00252 -0.00000 0.00032 -0.00085 -0.00053 -0.00305 D75 0.00491 -0.00002 -0.00328 0.00309 -0.00019 0.00472 D76 3.14084 -0.00001 -0.00230 0.00212 -0.00018 3.14067 D77 -3.12810 0.00000 -0.00026 0.00035 0.00009 -3.12801 D78 0.00783 0.00001 0.00073 -0.00062 0.00011 0.00794 D79 -3.10073 0.00004 0.00104 0.00043 0.00147 -3.09925 D80 0.03835 0.00003 0.00101 0.00039 0.00139 0.03974 D81 0.04682 0.00003 -0.00000 0.00146 0.00146 0.04828 D82 -3.09729 0.00003 -0.00003 0.00141 0.00138 -3.09591 D83 3.14046 -0.00000 0.00007 -0.00010 -0.00003 3.14042 D84 0.00332 0.00000 0.00009 0.00003 0.00012 0.00344 D85 0.00137 0.00000 0.00010 -0.00005 0.00004 0.00142 D86 -3.13577 0.00001 0.00012 0.00008 0.00020 -3.13557 D87 -3.14059 0.00000 -0.00003 0.00009 0.00006 -3.14053 D88 0.00131 0.00000 -0.00000 0.00000 -0.00000 0.00131 D89 -0.00145 -0.00000 -0.00006 0.00004 -0.00002 -0.00147 D90 3.14045 -0.00000 -0.00003 -0.00004 -0.00008 3.14037 D91 -0.00050 -0.00000 -0.00005 0.00001 -0.00003 -0.00053 D92 -3.14045 0.00000 -0.00002 0.00005 0.00003 -3.14042 D93 3.13672 -0.00001 -0.00007 -0.00012 -0.00018 3.13654 D94 -0.00323 -0.00000 -0.00004 -0.00008 -0.00012 -0.00335 D95 -0.00032 -0.00000 -0.00004 0.00004 -0.00000 -0.00032 D96 -3.14074 0.00000 -0.00003 0.00005 0.00001 -3.14073 D97 3.13964 -0.00000 -0.00007 0.00000 -0.00006 3.13958 D98 -0.00078 -0.00000 -0.00006 0.00001 -0.00005 -0.00083 D99 0.00024 0.00000 0.00008 -0.00005 0.00003 0.00026 D100 -3.14122 0.00000 0.00001 0.00003 0.00004 -3.14118 D101 3.14066 0.00000 0.00007 -0.00006 0.00001 3.14067 D102 -0.00079 -0.00000 -0.00000 0.00002 0.00002 -0.00077 D103 0.00066 -0.00000 -0.00003 0.00001 -0.00001 0.00064 D104 -3.14125 0.00000 -0.00005 0.00010 0.00004 -3.14120 D105 -3.14108 -0.00000 0.00004 -0.00007 -0.00003 -3.14110 D106 0.00020 0.00000 0.00002 0.00002 0.00003 0.00024 Item Value Threshold Converged? Maximum Force 0.000555 0.000002 NO RMS Force 0.000118 0.000001 NO Maximum Displacement 0.050877 0.000006 NO RMS Displacement 0.008124 0.000004 NO Predicted change in Energy=-7.147745D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182842 5.359002 7.774804 2 9 0 0.040768 7.363581 1.069302 3 9 0 2.818002 10.172125 4.826869 4 8 0 2.571601 5.938599 5.051884 5 1 0 1.622208 5.753866 5.050344 6 7 0 4.949937 6.163799 1.656019 7 7 0 4.798159 8.213326 2.632419 8 7 0 4.642055 7.224011 3.555178 9 7 0 1.773174 7.738606 8.786733 10 7 0 0.080844 9.094615 16.079622 11 6 0 4.982722 7.517288 1.520160 12 6 0 4.723866 6.019272 2.951008 13 6 0 4.279061 7.537729 4.916205 14 6 0 2.759838 7.338247 5.156831 15 6 0 1.970201 8.101444 4.047777 16 6 0 1.291247 7.382130 3.062389 17 6 0 0.695930 8.071658 2.014867 18 6 0 0.718813 9.465562 1.939176 19 6 0 1.417858 10.159395 2.905965 20 6 0 2.038746 9.488725 3.925718 21 6 0 2.369933 7.856929 6.483635 22 6 0 2.088161 7.136866 7.626733 23 6 0 1.812527 5.513282 9.415802 24 6 0 1.628636 6.853981 9.786386 25 6 0 1.297032 7.314514 11.137317 26 6 0 1.189393 6.418032 12.210870 27 6 0 0.876557 6.870194 13.481627 28 6 0 0.664822 8.239977 13.701595 29 6 0 0.771159 9.145760 12.634075 30 6 0 1.084421 8.682360 11.368313 31 6 0 0.343740 8.710130 15.007598 32 1 0 5.157420 8.010621 0.573706 33 1 0 4.616116 5.091792 3.494366 34 1 0 1.261521 6.299269 3.065753 35 1 0 0.156708 9.954367 1.144501 36 1 0 2.314277 8.934777 6.595298 37 1 0 1.735607 4.634183 10.041382 38 1 0 1.354308 5.356018 12.060986 39 1 0 0.795915 6.172037 14.307520 40 1 0 0.607445 10.204061 12.806620 41 1 0 1.169062 9.374512 10.537734 42 1 0 4.562147 8.571263 5.106742 43 1 0 4.820222 6.878095 5.599172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.319193 0.000000 3 F 5.679781 5.451629 0.000000 4 O 2.810936 4.929163 4.246656 0.000000 5 H 2.809433 4.576115 4.582671 0.967200 0.000000 6 N 6.763434 5.087598 5.537699 4.151998 4.771086 7 N 6.436706 5.079190 3.545917 3.998219 4.688493 8 N 5.227928 5.231721 3.692661 2.859928 3.676454 9 N 2.618080 7.918372 4.763843 4.222157 4.233508 10 N 9.345758 15.109857 11.630886 11.737773 11.626753 11 C 7.184574 4.964858 4.761145 4.558381 5.183137 12 C 5.491973 5.222968 4.939368 3.008725 3.754721 13 C 4.160838 5.726440 3.013755 2.343298 3.202971 14 C 3.332285 4.909366 2.853616 1.416143 1.953408 15 C 4.632164 3.624702 2.369277 2.459230 2.576307 16 C 5.205271 2.352963 3.637093 2.771494 2.590896 17 C 6.538065 1.350815 4.101526 4.158312 3.929920 18 C 7.284352 2.373763 3.639312 5.055813 4.926680 19 C 6.880012 3.617497 2.377065 4.873521 4.903957 20 C 5.647199 4.082556 1.373444 3.762391 3.922685 21 C 2.818113 5.914677 2.881974 2.402201 2.652601 22 C 1.786531 6.873363 4.193412 2.880869 2.961010 23 C 1.689322 8.730796 6.616200 4.449816 4.376223 24 C 2.566820 8.875166 6.084528 4.913514 4.862139 25 C 3.989383 10.146207 7.092323 6.367901 6.292265 26 C 4.667672 11.240459 8.442100 7.306944 7.204275 27 C 6.046313 12.450212 9.464501 8.648792 8.537489 28 C 6.762489 12.678026 9.334353 9.151483 9.052154 29 C 6.320198 11.724061 8.136059 8.427164 8.351180 30 C 5.016427 10.435421 6.929299 7.045367 6.984413 31 C 8.180810 14.006465 10.578593 10.571706 10.465222 32 H 8.230129 5.181159 5.313602 5.570800 6.134407 33 H 4.930961 5.654712 5.551446 2.706101 3.438443 34 H 4.889591 2.570762 4.530251 2.406472 2.089536 35 H 8.317664 2.594468 4.548598 6.101290 5.920093 36 H 3.767583 6.178522 2.216328 3.380151 3.603337 37 H 2.421312 9.529969 7.683197 5.224507 5.116347 38 H 4.365527 11.250458 8.813043 7.137836 7.027030 39 H 6.727627 13.313168 10.486767 9.427320 9.303383 40 H 7.160701 12.089420 8.280338 9.065760 8.999655 41 H 4.978539 9.745157 5.997430 6.623229 6.589831 42 H 4.806066 6.180800 2.383932 3.300939 4.072363 43 H 3.741229 6.602924 3.931408 2.497694 3.434006 6 7 8 9 10 6 N 0.000000 7 N 2.275292 0.000000 8 N 2.196735 1.361837 0.000000 9 N 7.963599 6.873971 5.988694 0.000000 10 N 15.502840 14.277850 13.459773 7.608480 0.000000 11 C 1.360685 1.325010 2.084074 7.946903 15.443261 12 C 1.322495 2.218309 1.350226 6.761536 14.260992 13 C 3.600912 2.437535 1.443114 4.615280 12.027917 14 C 4.293197 3.360532 2.474082 3.782853 11.382847 15 C 4.284133 3.164349 2.855056 4.756908 12.219712 16 C 4.104658 3.629627 3.390539 5.755645 13.185069 17 C 4.676032 4.150870 4.320066 6.865097 14.115315 18 C 5.374405 4.323164 4.798733 7.140244 14.159690 19 C 5.477475 3.910044 4.408333 6.369450 13.284073 20 C 4.968067 3.303577 3.470367 5.173289 12.316903 21 C 5.729658 4.566746 3.760184 2.382096 9.942573 22 C 6.692237 5.783254 4.807029 1.344213 8.905809 23 C 8.395281 7.887872 6.729021 2.312865 7.760875 24 C 8.809668 7.941848 6.931491 1.342669 6.857180 25 C 10.225598 9.241161 8.287714 2.435531 5.392055 26 C 11.207640 10.391968 9.353687 3.716104 4.833241 27 C 12.527426 11.614141 10.622549 4.857992 3.511522 28 C 12.952553 11.815746 10.945334 5.063170 2.593540 29 C 12.119075 10.822167 10.055015 4.217364 3.514391 30 C 10.752395 9.504088 8.707962 2.833656 4.834621 31 C 14.351498 13.161828 12.322417 6.456492 1.168837 32 H 2.150629 2.099632 3.126265 8.887121 16.351761 33 H 2.154102 3.243465 2.133243 6.564837 13.963522 34 H 3.950963 4.044651 3.538742 5.921410 13.362962 35 H 6.132299 5.175731 5.777936 8.119500 14.960039 36 H 6.246718 4.732290 4.193757 2.554605 9.745059 37 H 9.109662 8.779648 7.564752 3.348581 7.687265 38 H 11.038314 10.436580 9.308460 4.070983 5.634559 39 H 13.316022 12.509709 11.467881 5.821363 3.491867 40 H 12.629997 11.182105 10.523685 4.857662 3.495815 41 H 10.172932 8.775688 8.089649 2.471264 5.654652 42 H 4.225370 2.511195 2.056411 4.691910 11.864235 43 H 4.009426 3.253453 2.080700 4.492830 11.713859 11 12 13 14 15 11 C 0.000000 12 C 2.087675 0.000000 13 C 3.468239 2.523006 0.000000 14 C 4.265987 3.234618 1.551042 0.000000 15 C 3.975597 3.622293 2.530371 1.560768 0.000000 16 C 4.002965 3.694950 3.519642 2.558393 1.396202 17 C 4.350707 4.616591 4.641301 3.830085 2.399454 18 C 4.706620 5.379700 5.025396 4.364007 2.805884 19 C 4.648596 5.298333 4.370432 3.850478 2.417432 20 C 4.282554 4.494111 3.131527 2.580731 1.394327 21 C 5.619440 4.625736 2.490682 1.476978 2.480520 22 C 6.768562 5.482550 3.508232 2.567512 3.708538 23 C 8.741129 7.108127 5.516207 4.729347 5.961471 24 C 8.945410 7.549806 5.586674 4.790293 5.882556 25 C 10.301220 8.968639 6.902504 6.156832 7.164775 26 C 11.396885 9.919503 8.000743 7.285091 8.371357 27 C 12.663175 11.243655 9.240621 8.547984 9.576511 28 C 12.944262 11.703952 9.525700 8.843936 9.742660 29 C 11.996178 10.916071 8.628827 7.945510 8.732286 30 C 10.655527 9.549273 7.290103 6.572379 7.396777 31 C 14.312722 13.106775 10.894837 10.235096 11.096555 32 H 1.081514 3.131295 4.455608 5.215891 4.715483 33 H 3.148796 1.080308 2.849182 3.355014 4.045384 34 H 4.209485 3.475542 3.750134 2.774354 2.171275 35 H 5.419491 6.293439 6.087667 5.451529 3.892440 36 H 5.906513 5.252345 2.937937 2.194679 2.702350 37 H 9.563852 7.818027 6.416164 5.676252 6.928220 38 H 11.355416 9.735785 8.022589 7.319296 8.492832 39 H 13.522412 12.017591 10.109115 9.431445 10.505422 40 H 12.399434 11.471288 9.102128 8.447777 9.110183 41 H 9.965437 9.025113 6.681875 5.969175 6.661987 42 H 3.761824 3.344548 1.088409 2.184297 2.839071 43 H 4.131987 2.785612 1.092893 2.156986 3.467856 16 17 18 19 20 16 C 0.000000 17 C 1.388220 0.000000 18 C 2.435155 1.396146 0.000000 19 C 2.784547 2.381992 1.380126 0.000000 20 C 2.396213 2.731774 2.385185 1.369377 0.000000 21 C 3.618553 4.776849 5.095685 4.359761 3.052112 22 C 4.639878 5.857063 6.296526 5.645408 4.385339 23 C 6.643055 7.909862 8.527406 8.007503 6.782061 24 C 6.753141 7.921439 8.320267 7.636123 6.438750 25 C 8.075213 9.173532 9.463992 8.709942 7.568653 26 C 9.199704 10.341009 10.724578 10.031512 8.876615 27 C 10.440046 11.530947 11.831694 11.088573 9.976111 28 C 10.692101 11.687982 11.826220 10.990762 9.950619 29 C 9.746695 10.673657 10.699807 9.802132 8.806809 30 C 8.409622 9.381409 9.468669 8.596751 7.546733 31 C 12.056092 13.013176 13.095610 12.235342 11.237763 32 H 4.640672 4.688877 4.866476 4.903161 4.811122 33 H 4.060419 5.141632 6.061143 6.021268 5.114872 34 H 1.083274 2.136731 3.404280 3.866594 3.393560 35 H 3.403216 2.143103 1.089221 2.176073 3.390289 36 H 3.992337 4.934002 4.950425 3.989290 2.740335 37 H 7.513655 8.793299 9.487983 9.030121 7.814078 38 H 9.224091 10.427496 10.942725 10.338804 9.150427 39 H 11.320895 12.438967 12.799578 12.094680 10.969361 40 H 10.167640 11.000768 10.893076 9.933867 9.023899 41 H 7.737267 8.634845 8.610819 7.676056 6.669944 42 H 4.036361 4.975634 5.060085 4.153569 2.933276 43 H 4.375270 5.592998 6.075534 5.440254 4.165627 21 22 23 24 25 21 C 0.000000 22 C 1.380057 0.000000 23 C 3.794863 2.431618 0.000000 24 C 3.530381 2.226048 1.403076 0.000000 25 C 4.806463 3.603005 2.544364 1.465287 0.000000 26 C 6.022069 4.726396 3.003210 2.502220 1.402776 27 C 7.223275 5.984887 4.387275 3.771033 2.422810 28 C 7.426512 6.336142 5.207698 4.263659 2.798516 29 C 6.484217 5.553704 4.963530 3.754578 2.422868 30 C 5.118003 4.170787 3.792821 2.478232 1.403412 31 C 8.802917 7.745665 6.606463 5.688347 4.223219 32 H 6.536128 7.741381 9.777917 9.932955 11.268409 33 H 4.650489 5.258264 6.565148 7.184696 8.623892 34 H 3.916223 4.710355 6.422188 6.753472 8.135240 35 H 6.148493 7.327220 9.533068 9.298449 10.398343 36 H 1.085045 2.085059 4.462468 3.870770 4.928486 37 H 4.842109 3.495460 1.081703 2.236954 2.928753 38 H 6.196199 4.834517 2.689181 2.737325 2.166137 39 H 8.156566 6.872679 5.039481 4.647486 3.406840 40 H 6.971049 6.199309 5.912129 4.624681 3.407577 41 H 4.492312 3.784935 4.072085 2.669983 2.149295 42 H 2.685500 3.811621 5.956480 5.783910 6.971960 43 H 2.782859 3.412055 5.047337 5.264937 6.578327 26 27 28 29 30 26 C 0.000000 27 C 1.384608 0.000000 28 C 2.411829 1.403397 0.000000 29 C 2.791867 2.430566 1.404048 0.000000 30 C 2.418285 2.791639 2.411633 1.383845 0.000000 31 C 3.713560 2.449050 1.424703 2.450728 3.713997 32 H 12.397788 13.647006 13.877230 12.883335 11.556993 33 H 9.459322 10.811678 11.389087 10.712265 9.346875 34 H 9.146172 10.438610 10.827906 9.994786 8.639617 35 H 11.663474 12.737150 12.683767 11.534371 10.344321 36 H 6.255718 7.331512 7.328227 6.236390 4.935375 37 H 2.861319 4.192016 5.248380 5.292121 4.309585 38 H 1.085143 2.130539 3.388836 3.876937 3.408399 39 H 2.147390 1.084448 2.158867 3.412340 3.876067 40 H 3.876544 3.412143 2.159143 1.084700 2.147512 41 H 3.397142 3.876038 3.398742 2.145996 1.084482 42 H 8.153557 9.306766 9.443008 8.447626 7.163392 43 H 7.557058 8.813946 9.207135 8.427756 7.105953 31 32 33 34 35 31 C 0.000000 32 H 15.231482 0.000000 33 H 12.802346 4.164472 0.000000 34 H 12.217292 4.931232 3.590963 0.000000 35 H 13.920078 5.395468 7.003772 4.274525 0.000000 36 H 8.642932 6.722878 5.448190 4.529005 5.950282 37 H 6.573730 10.618193 7.167297 7.187257 10.485789 38 H 4.577536 12.388227 9.170397 9.045029 11.905826 39 H 2.671420 14.526554 11.518904 11.252125 13.710569 40 H 2.673139 13.234713 11.354417 10.514737 11.673497 41 H 4.593718 10.818921 8.934926 8.080605 9.465407 42 H 10.762954 4.606201 3.835281 4.496857 6.084425 43 H 10.578928 5.162521 2.768167 4.406541 7.145342 36 37 38 39 40 36 H 0.000000 37 H 5.541250 0.000000 38 H 6.603241 2.178356 0.000000 39 H 8.331658 4.631193 2.454507 0.000000 40 H 6.565430 6.320034 4.961581 4.306442 0.000000 41 H 4.128884 4.799798 4.301500 4.960482 2.480203 42 H 2.720452 6.916689 8.305994 10.227175 8.808735 43 H 3.391455 5.855187 7.488946 9.619194 8.986481 41 42 43 41 H 0.000000 42 H 6.453984 0.000000 43 H 6.629665 1.782107 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): 0.3447542 0.0570330 0.0542923 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 2809.2434514135 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-23567.chk" B after Tr= -0.004209 0.003561 -0.002763 Rot= 1.000000 -0.000086 0.000003 0.000136 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= 36939243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1134. Iteration 1 A*A^-1 deviation from orthogonality is 4.14D-15 for 2303 2123. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1134. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2523 1371. Error on total polarization charges = 0.00968 SCF Done: E(RM06L) = -1754.61722432 A.U. after 13 cycles NFock= 13 Conv=0.30D-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 -0.000057243 -0.000012263 0.000096850 2 9 0.000010192 -0.000015040 0.000019105 3 9 0.000044428 -0.000043873 -0.000047262 4 8 -0.000172580 -0.000148257 0.000061020 5 1 0.000153670 0.000004234 -0.000030648 6 7 -0.000001707 -0.000128832 -0.000028958 7 7 -0.000064369 0.000159826 0.000019330 8 7 -0.000067727 0.000046873 -0.000091053 9 7 0.000009896 0.000017216 -0.000085642 10 7 -0.000030842 0.000066165 0.000029117 11 6 0.000028119 0.000003868 0.000127084 12 6 0.000002397 -0.000059793 -0.000051317 13 6 0.000012611 -0.000049824 0.000073093 14 6 0.000031697 0.000159960 -0.000078836 15 6 0.000023654 -0.000124896 0.000045758 16 6 0.000055313 0.000013431 -0.000034147 17 6 -0.000032220 -0.000072638 -0.000074903 18 6 -0.000034094 0.000089648 -0.000015268 19 6 0.000058139 0.000009624 0.000049738 20 6 -0.000001675 0.000074858 -0.000049249 21 6 0.000016939 0.000025644 -0.000009345 22 6 0.000049244 0.000020747 0.000014834 23 6 0.000011783 -0.000035389 -0.000014744 24 6 -0.000006621 -0.000051224 0.000040820 25 6 -0.000018440 0.000016055 0.000018620 26 6 0.000031345 -0.000100678 -0.000009018 27 6 -0.000019620 -0.000067275 0.000112789 28 6 -0.000019961 0.000056707 -0.000007250 29 6 -0.000010648 0.000108238 -0.000012831 30 6 -0.000015629 0.000046770 -0.000035874 31 6 0.000055857 -0.000137704 -0.000059592 32 1 -0.000019201 -0.000034635 0.000073183 33 1 0.000009506 0.000080882 -0.000026007 34 1 -0.000006895 0.000060559 0.000014894 35 1 0.000018197 -0.000039561 0.000034805 36 1 -0.000002398 -0.000050025 -0.000004737 37 1 -0.000006951 0.000053305 -0.000037704 38 1 -0.000007197 0.000083025 0.000022423 39 1 0.000002253 0.000038067 -0.000058757 40 1 0.000008156 -0.000059322 -0.000023842 41 1 -0.000007757 -0.000027849 0.000050516 42 1 -0.000004543 -0.000043648 -0.000001806 43 1 -0.000025078 0.000067025 -0.000015191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172580 RMS 0.000058287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157709 RMS 0.000046408 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= -4.94D-06 DEPred=-7.15D-06 R= 6.91D-01 TightC=F SS= 1.41D+00 RLast= 2.63D-02 DXNew= 6.3842D-01 7.8992D-02 Trust test= 6.91D-01 RLast= 2.63D-02 DXMaxT set to 3.80D-01 ITU= 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00409 0.00869 0.01050 0.01106 0.01188 Eigenvalues --- 0.01351 0.01506 0.01570 0.01673 0.01716 Eigenvalues --- 0.01770 0.01801 0.01826 0.02006 0.02044 Eigenvalues --- 0.02048 0.02115 0.02122 0.02130 0.02158 Eigenvalues --- 0.02166 0.02172 0.02173 0.02181 0.02206 Eigenvalues --- 0.02209 0.02213 0.02231 0.02266 0.02293 Eigenvalues --- 0.02326 0.02444 0.02450 0.02480 0.02646 Eigenvalues --- 0.03818 0.05114 0.05481 0.06917 0.07118 Eigenvalues --- 0.07579 0.08448 0.09271 0.12200 0.12997 Eigenvalues --- 0.15717 0.15983 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16007 0.16018 0.16105 Eigenvalues --- 0.16189 0.17268 0.20439 0.22004 0.22087 Eigenvalues --- 0.22476 0.22959 0.23360 0.23518 0.23662 Eigenvalues --- 0.23748 0.23974 0.24299 0.24912 0.24988 Eigenvalues --- 0.24996 0.25023 0.25192 0.25489 0.26064 Eigenvalues --- 0.26234 0.26474 0.28080 0.29571 0.32871 Eigenvalues --- 0.34181 0.34404 0.34833 0.34864 0.34951 Eigenvalues --- 0.35045 0.35140 0.35173 0.35282 0.35416 Eigenvalues --- 0.35591 0.35660 0.35952 0.36220 0.36948 Eigenvalues --- 0.39389 0.41064 0.41410 0.41714 0.42285 Eigenvalues --- 0.43264 0.43823 0.44154 0.45162 0.45212 Eigenvalues --- 0.45928 0.46267 0.46682 0.46704 0.48130 Eigenvalues --- 0.48737 0.49243 0.50743 0.50838 0.51395 Eigenvalues --- 0.53091 0.53638 0.53777 0.54961 0.55908 Eigenvalues --- 0.58578 0.63209 1.22437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-4.16072814D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.65918 0.54149 -0.02525 -0.15433 -0.02109 Iteration 1 RMS(Cart)= 0.00529644 RMS(Int)= 0.00000740 Iteration 2 RMS(Cart)= 0.00001545 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37605 0.00002 0.00004 0.00021 0.00025 3.37631 R2 3.19236 -0.00006 0.00015 -0.00007 0.00008 3.19244 R3 2.55267 -0.00001 -0.00003 -0.00014 -0.00018 2.55250 R4 2.59543 -0.00003 0.00049 -0.00063 -0.00014 2.59529 R5 1.82774 -0.00015 0.00032 -0.00051 -0.00018 1.82756 R6 2.67612 0.00014 -0.00012 0.00060 0.00048 2.67660 R7 2.57132 0.00007 -0.00015 0.00025 0.00010 2.57142 R8 2.49915 -0.00008 0.00019 -0.00045 -0.00025 2.49890 R9 2.57350 -0.00004 0.00023 -0.00029 -0.00007 2.57343 R10 2.50391 -0.00002 0.00006 -0.00011 -0.00006 2.50385 R11 2.55156 0.00002 -0.00004 0.00018 0.00013 2.55169 R12 2.72709 -0.00006 0.00001 -0.00023 -0.00022 2.72687 R13 2.54019 -0.00001 0.00011 -0.00021 -0.00010 2.54010 R14 2.53728 0.00008 -0.00028 0.00041 0.00013 2.53741 R15 2.20878 0.00005 -0.00005 0.00008 0.00003 2.20881 R16 2.04376 -0.00008 0.00028 -0.00048 -0.00020 2.04356 R17 2.04149 -0.00009 0.00023 -0.00041 -0.00018 2.04131 R18 2.93104 -0.00014 0.00013 -0.00048 -0.00035 2.93069 R19 2.05680 -0.00004 0.00023 -0.00036 -0.00013 2.05666 R20 2.06527 -0.00006 0.00026 -0.00042 -0.00016 2.06511 R21 2.94942 -0.00004 -0.00078 0.00066 -0.00012 2.94930 R22 2.79108 0.00001 0.00014 -0.00004 0.00010 2.79118 R23 2.63844 -0.00002 0.00011 -0.00019 -0.00008 2.63836 R24 2.63490 0.00003 -0.00040 0.00056 0.00016 2.63506 R25 2.62336 0.00001 0.00003 0.00001 0.00004 2.62339 R26 2.04709 -0.00006 0.00018 -0.00031 -0.00013 2.04696 R27 2.63833 0.00007 -0.00017 0.00044 0.00026 2.63860 R28 2.60806 0.00004 0.00006 -0.00022 -0.00016 2.60790 R29 2.05833 -0.00005 0.00017 -0.00031 -0.00014 2.05819 R30 2.58775 -0.00004 0.00003 -0.00029 -0.00026 2.58749 R31 2.60793 0.00004 -0.00017 0.00024 0.00007 2.60800 R32 2.05044 -0.00005 0.00020 -0.00030 -0.00010 2.05034 R33 2.65143 -0.00003 0.00012 -0.00029 -0.00017 2.65126 R34 2.04412 -0.00006 0.00019 -0.00035 -0.00015 2.04397 R35 2.76899 0.00003 -0.00007 0.00017 0.00011 2.76910 R36 2.65086 0.00003 -0.00009 0.00014 0.00005 2.65091 R37 2.65206 0.00002 -0.00005 0.00015 0.00010 2.65217 R38 2.61653 0.00000 0.00001 -0.00007 -0.00006 2.61647 R39 2.05062 -0.00008 0.00027 -0.00044 -0.00017 2.05045 R40 2.65204 0.00001 -0.00005 0.00011 0.00006 2.65210 R41 2.04931 -0.00007 0.00022 -0.00036 -0.00014 2.04917 R42 2.65327 0.00004 -0.00006 0.00012 0.00006 2.65333 R43 2.69230 -0.00006 0.00014 -0.00027 -0.00014 2.69216 R44 2.61509 -0.00002 0.00004 -0.00014 -0.00010 2.61499 R45 2.04979 -0.00006 0.00021 -0.00034 -0.00012 2.04966 R46 2.04937 -0.00006 0.00019 -0.00034 -0.00014 2.04923 A1 1.54880 0.00003 -0.00008 0.00006 -0.00002 1.54878 A2 1.89586 0.00005 -0.00036 0.00052 0.00016 1.89602 A3 1.78298 -0.00010 0.00072 -0.00110 -0.00038 1.78260 A4 1.77536 -0.00013 0.00093 -0.00150 -0.00057 1.77479 A5 1.91563 0.00008 -0.00054 0.00083 0.00029 1.91593 A6 2.10592 -0.00012 0.00018 -0.00061 -0.00043 2.10550 A7 2.25391 0.00003 0.00038 -0.00029 0.00009 2.25400 A8 1.95280 0.00002 -0.00000 0.00004 0.00003 1.95283 A9 2.02123 0.00013 -0.00101 0.00161 0.00060 2.02183 A10 2.14720 -0.00006 0.00046 -0.00071 -0.00025 2.14695 A11 2.11471 -0.00007 0.00054 -0.00089 -0.00035 2.11436 A12 1.92944 0.00001 -0.00010 0.00015 0.00005 1.92948 A13 2.21853 0.00001 0.00004 -0.00004 -0.00000 2.21853 A14 2.13522 -0.00003 0.00007 -0.00012 -0.00005 2.13517 A15 1.94414 -0.00016 0.00014 -0.00066 -0.00052 1.94362 A16 1.88190 0.00000 -0.00045 0.00034 -0.00011 1.88179 A17 1.91093 0.00011 0.00037 0.00014 0.00051 1.91143 A18 1.92807 0.00002 -0.00055 0.00049 -0.00006 1.92802 A19 1.88644 0.00006 0.00027 -0.00004 0.00023 1.88667 A20 1.91235 -0.00003 0.00023 -0.00027 -0.00004 1.91231 A21 1.81915 0.00008 0.00062 -0.00072 -0.00010 1.81906 A22 1.94269 0.00003 0.00024 0.00008 0.00033 1.94302 A23 1.95905 -0.00004 -0.00004 0.00015 0.00012 1.95916 A24 1.89908 -0.00014 -0.00044 0.00018 -0.00026 1.89882 A25 1.93133 -0.00001 -0.00002 0.00008 0.00006 1.93139 A26 1.91033 0.00008 -0.00034 0.00018 -0.00016 1.91018 A27 2.08933 0.00009 0.00054 -0.00016 0.00038 2.08971 A28 2.12216 -0.00007 -0.00065 0.00023 -0.00043 2.12173 A29 2.06543 -0.00002 0.00008 -0.00011 -0.00002 2.06541 A30 2.07738 0.00003 -0.00031 0.00044 0.00013 2.07752 A31 2.12486 -0.00002 0.00026 -0.00032 -0.00007 2.12480 A32 2.07955 -0.00001 -0.00000 -0.00005 -0.00006 2.07949 A33 2.06670 -0.00001 0.00004 -0.00007 -0.00002 2.06668 A34 2.08673 0.00005 -0.00023 0.00038 0.00015 2.08688 A35 2.12914 -0.00004 0.00020 -0.00034 -0.00014 2.12900 A36 2.06264 0.00000 0.00009 -0.00027 -0.00018 2.06246 A37 2.07047 -0.00002 0.00002 0.00002 0.00003 2.07050 A38 2.14940 0.00002 -0.00010 0.00025 0.00015 2.14956 A39 2.10029 -0.00002 -0.00034 0.00071 0.00037 2.10066 A40 2.05502 -0.00005 -0.00060 0.00056 -0.00004 2.05498 A41 2.09689 0.00002 0.00033 -0.00009 0.00023 2.09712 A42 2.12962 0.00003 0.00029 -0.00050 -0.00021 2.12941 A43 2.23286 0.00011 -0.00025 0.00061 0.00036 2.23322 A44 2.04298 -0.00005 -0.00002 -0.00016 -0.00018 2.04280 A45 2.00710 -0.00006 0.00028 -0.00045 -0.00018 2.00692 A46 1.96750 -0.00004 0.00006 -0.00014 -0.00008 1.96742 A47 2.18592 0.00009 -0.00008 0.00028 0.00020 2.18613 A48 2.12829 -0.00004 0.00001 -0.00012 -0.00011 2.12818 A49 1.95257 0.00001 -0.00002 0.00003 0.00001 1.95258 A50 2.09804 -0.00000 0.00016 -0.00010 0.00006 2.09809 A51 2.23255 -0.00001 -0.00014 0.00006 -0.00007 2.23247 A52 2.00293 -0.00002 0.00006 -0.00003 0.00004 2.00297 A53 2.09868 0.00005 -0.00012 0.00019 0.00007 2.09876 A54 2.18156 -0.00003 0.00005 -0.00016 -0.00011 2.18145 A55 2.12009 -0.00003 0.00016 -0.00025 -0.00009 2.12000 A56 2.08560 0.00001 -0.00010 0.00017 0.00007 2.08567 A57 2.07749 0.00001 -0.00006 0.00008 0.00002 2.07752 A58 2.10716 -0.00000 0.00002 -0.00002 0.00000 2.10717 A59 2.10376 0.00001 -0.00008 0.00009 0.00001 2.10377 A60 2.07226 -0.00001 0.00005 -0.00007 -0.00002 2.07224 A61 2.09057 -0.00003 0.00011 -0.00018 -0.00007 2.09050 A62 2.10078 0.00000 0.00005 -0.00007 -0.00002 2.10077 A63 2.09183 0.00002 -0.00016 0.00024 0.00008 2.09192 A64 2.09332 0.00004 -0.00019 0.00028 0.00009 2.09342 A65 2.09414 -0.00005 0.00007 -0.00017 -0.00010 2.09404 A66 2.09572 0.00001 0.00012 -0.00011 0.00000 2.09572 A67 2.09042 -0.00002 0.00013 -0.00019 -0.00006 2.09037 A68 2.09099 0.00002 -0.00017 0.00025 0.00008 2.09107 A69 2.10178 -0.00000 0.00004 -0.00006 -0.00002 2.10175 A70 2.10740 -0.00000 -0.00002 0.00002 -0.00000 2.10740 A71 2.07622 0.00001 -0.00013 0.00014 0.00000 2.07622 A72 2.09956 -0.00001 0.00015 -0.00015 -0.00000 2.09956 A73 3.14042 0.00011 0.00126 0.00029 0.00155 3.14196 A74 3.14209 -0.00002 -0.00041 -0.00019 -0.00060 3.14149 D1 -0.01414 -0.00002 0.00118 -0.00230 -0.00112 -0.01526 D2 3.06979 -0.00001 0.00097 -0.00184 -0.00087 3.06892 D3 0.00517 0.00002 -0.00101 0.00194 0.00092 0.00609 D4 3.13867 0.00000 -0.00051 0.00070 0.00019 3.13886 D5 -2.98464 0.00006 0.00081 0.00049 0.00130 -2.98334 D6 -0.94041 -0.00005 0.00076 0.00034 0.00110 -0.93931 D7 1.20769 0.00005 0.00047 0.00075 0.00122 1.20892 D8 0.00335 -0.00001 0.00036 -0.00077 -0.00041 0.00294 D9 3.13416 0.00001 -0.00021 0.00050 0.00029 3.13444 D10 -0.01172 -0.00000 -0.00031 0.00037 0.00006 -0.01166 D11 3.13356 0.00001 -0.00049 0.00072 0.00023 3.13380 D12 -0.01309 -0.00002 0.00005 -0.00053 -0.00048 -0.01358 D13 -3.03322 -0.00002 -0.00012 -0.00003 -0.00014 -3.03337 D14 0.00604 0.00002 -0.00026 0.00082 0.00056 0.00660 D15 -3.12499 -0.00000 0.00031 -0.00043 -0.00012 -3.12511 D16 0.01651 0.00001 0.00016 0.00012 0.00028 0.01679 D17 -3.12857 0.00001 0.00034 -0.00021 0.00012 -3.12845 D18 3.02331 -0.00000 0.00032 -0.00046 -0.00014 3.02317 D19 -0.12176 -0.00001 0.00049 -0.00079 -0.00030 -0.12206 D20 1.72729 -0.00005 -0.00084 -0.00001 -0.00085 1.72644 D21 -0.39093 0.00002 0.00005 -0.00044 -0.00039 -0.39132 D22 -2.47039 -0.00001 -0.00017 -0.00039 -0.00056 -2.47096 D23 -1.26675 -0.00005 -0.00097 0.00052 -0.00044 -1.26719 D24 2.89821 0.00002 -0.00008 0.00010 0.00002 2.89823 D25 0.81876 -0.00000 -0.00030 0.00015 -0.00016 0.81860 D26 0.01938 0.00002 -0.00101 0.00200 0.00099 0.02037 D27 -3.06672 0.00000 -0.00080 0.00155 0.00075 -3.06597 D28 -0.01572 -0.00001 0.00023 -0.00051 -0.00029 -0.01601 D29 3.13123 -0.00001 0.00061 -0.00102 -0.00041 3.13082 D30 1.18339 0.00009 0.00545 0.00038 0.00582 1.18921 D31 -0.89081 0.00009 0.00505 0.00057 0.00562 -0.88519 D32 -2.99033 0.00008 0.00576 0.00018 0.00594 -2.98439 D33 -3.00870 0.00000 0.00461 0.00070 0.00531 -3.00339 D34 1.20029 0.00000 0.00421 0.00089 0.00510 1.20539 D35 -0.89923 -0.00000 0.00492 0.00050 0.00542 -0.89381 D36 -0.91659 0.00001 0.00473 0.00063 0.00536 -0.91123 D37 -2.99080 0.00001 0.00433 0.00083 0.00516 -2.98564 D38 1.19287 0.00001 0.00504 0.00044 0.00548 1.19835 D39 -0.08535 0.00003 0.00006 0.00042 0.00049 -0.08487 D40 -3.10492 0.00006 0.00034 0.00080 0.00114 -3.10378 D41 1.90964 0.00006 0.00068 -0.00029 0.00040 1.91004 D42 -1.10992 0.00009 0.00096 0.00009 0.00105 -1.10888 D43 -2.26110 0.00000 0.00018 0.00004 0.00022 -2.26088 D44 1.00252 0.00003 0.00046 0.00041 0.00087 1.00339 D45 0.20880 0.00001 0.00007 -0.00005 0.00001 0.20881 D46 -2.95786 0.00000 0.00056 -0.00056 0.00000 -2.95786 D47 -1.81540 -0.00006 -0.00067 0.00069 0.00002 -1.81538 D48 1.30113 -0.00006 -0.00017 0.00018 0.00001 1.30114 D49 2.37500 0.00007 0.00011 0.00030 0.00041 2.37541 D50 -0.79165 0.00007 0.00060 -0.00021 0.00039 -0.79126 D51 -3.04023 0.00000 0.00065 -0.00072 -0.00007 -3.04030 D52 0.04412 0.00002 -0.00044 0.00057 0.00013 0.04425 D53 -0.01672 -0.00003 0.00033 -0.00106 -0.00073 -0.01745 D54 3.06763 -0.00001 -0.00076 0.00024 -0.00053 3.06711 D55 -0.01144 0.00005 -0.00088 0.00132 0.00044 -0.01100 D56 3.06841 0.00000 -0.00056 0.00067 0.00011 3.06852 D57 -3.03262 0.00007 -0.00064 0.00169 0.00106 -3.03157 D58 0.04723 0.00003 -0.00032 0.00104 0.00072 0.04796 D59 -3.14010 0.00002 -0.00058 0.00103 0.00045 -3.13965 D60 -0.03641 0.00001 0.00005 0.00005 0.00010 -0.03630 D61 0.05722 -0.00000 0.00047 -0.00022 0.00026 0.05748 D62 -3.12227 -0.00001 0.00111 -0.00120 -0.00009 -3.12236 D63 -3.12046 0.00001 0.00020 -0.00001 0.00019 -3.12027 D64 0.05931 -0.00000 0.00011 -0.00005 0.00006 0.05937 D65 0.05945 0.00002 -0.00045 0.00099 0.00054 0.05999 D66 -3.04396 0.00000 -0.00054 0.00095 0.00041 -3.04355 D67 -0.02880 -0.00003 0.00046 -0.00102 -0.00056 -0.02936 D68 3.07276 -0.00001 0.00056 -0.00099 -0.00043 3.07233 D69 3.05426 -0.00004 0.00021 -0.00063 -0.00042 3.05383 D70 -0.02415 0.00001 -0.00009 0.00001 -0.00007 -0.02422 D71 0.03500 -0.00001 0.00034 -0.00071 -0.00036 0.03464 D72 3.11391 0.00000 0.00011 -0.00021 -0.00010 3.11382 D73 -3.08197 -0.00001 -0.00014 -0.00021 -0.00035 -3.08231 D74 -0.00305 0.00001 -0.00037 0.00029 -0.00008 -0.00313 D75 0.00472 -0.00001 0.00070 -0.00128 -0.00059 0.00414 D76 3.14067 -0.00001 0.00030 -0.00075 -0.00046 3.14021 D77 -3.12801 0.00001 0.00014 0.00007 0.00021 -3.12779 D78 0.00794 0.00001 -0.00026 0.00060 0.00035 0.00828 D79 -3.09925 0.00003 0.00024 0.00211 0.00234 -3.09691 D80 0.03974 0.00003 0.00034 0.00188 0.00222 0.04196 D81 0.04828 0.00003 0.00066 0.00155 0.00221 0.05048 D82 -3.09591 0.00003 0.00076 0.00132 0.00208 -3.09383 D83 3.14042 -0.00000 0.00012 -0.00015 -0.00003 3.14039 D84 0.00344 0.00000 0.00015 0.00000 0.00016 0.00359 D85 0.00142 0.00000 0.00001 0.00008 0.00009 0.00151 D86 -3.13557 0.00001 0.00005 0.00023 0.00028 -3.13529 D87 -3.14053 0.00000 -0.00013 0.00017 0.00004 -3.14049 D88 0.00131 0.00000 -0.00011 0.00017 0.00005 0.00137 D89 -0.00147 -0.00000 -0.00002 -0.00006 -0.00008 -0.00155 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 -3.14042 0.00000 0.00002 0.00001 0.00003 -3.14040 D93 3.13654 -0.00001 -0.00004 -0.00020 -0.00024 3.13630 D94 -0.00335 -0.00000 -0.00002 -0.00014 -0.00016 -0.00351 D95 -0.00032 0.00000 -0.00000 0.00001 0.00001 -0.00031 D96 -3.14073 0.00000 -0.00002 0.00009 0.00007 -3.14066 D97 3.13958 -0.00000 -0.00002 -0.00005 -0.00007 3.13951 D98 -0.00083 0.00000 -0.00003 0.00003 -0.00001 -0.00083 D99 0.00026 -0.00000 -0.00001 0.00001 0.00000 0.00026 D100 -3.14118 -0.00000 -0.00001 0.00001 -0.00000 -3.14118 D101 3.14067 -0.00000 0.00000 -0.00007 -0.00006 3.14061 D102 -0.00077 -0.00000 0.00000 -0.00007 -0.00007 -0.00084 D103 0.00064 0.00000 0.00002 0.00001 0.00004 0.00068 D104 -3.14120 0.00000 0.00001 0.00001 0.00002 -3.14118 D105 -3.14110 0.00000 0.00002 0.00002 0.00004 -3.14106 D106 0.00024 0.00000 0.00001 0.00001 0.00002 0.00026 Item Value Threshold Converged? Maximum Force 0.000158 0.000002 NO RMS Force 0.000046 0.000001 NO Maximum Displacement 0.031773 0.000006 NO RMS Displacement 0.005296 0.000004 NO Predicted change in Energy=-2.069256D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.179747 5.356012 7.776819 2 9 0 0.042124 7.363043 1.069131 3 9 0 2.824052 10.166937 4.826589 4 8 0 2.571041 5.934096 5.052608 5 1 0 1.621638 5.749938 5.049504 6 7 0 4.945224 6.174893 1.649391 7 7 0 4.796716 8.219660 2.637248 8 7 0 4.640722 7.225289 3.554523 9 7 0 1.772186 7.736804 8.786839 10 7 0 0.081464 9.100550 16.078498 11 6 0 4.979606 7.529152 1.521308 12 6 0 4.720357 6.023689 2.943691 13 6 0 4.279464 7.532175 4.917444 14 6 0 2.760180 7.333886 5.157469 15 6 0 1.971932 8.097848 4.048043 16 6 0 1.292351 7.379696 3.062300 17 6 0 0.698289 8.070110 2.014622 18 6 0 0.723236 9.464130 1.939162 19 6 0 1.423567 10.156494 2.905950 20 6 0 2.043181 9.485064 3.925793 21 6 0 2.370005 7.853188 6.484010 22 6 0 2.087123 7.134009 7.627432 23 6 0 1.810541 5.512031 9.417948 24 6 0 1.627327 6.853063 9.787321 25 6 0 1.296205 7.314844 11.138006 26 6 0 1.191034 6.419479 12.212770 27 6 0 0.878684 6.872663 13.483246 28 6 0 0.665019 8.242426 13.701687 29 6 0 0.768923 9.147143 12.632981 30 6 0 1.081708 8.682696 11.367540 31 6 0 0.344526 8.713587 15.007391 32 1 0 5.153679 8.027435 0.577459 33 1 0 4.612141 5.093510 3.482131 34 1 0 1.261016 6.296947 3.065592 35 1 0 0.161812 9.953903 1.144701 36 1 0 2.315102 8.931072 6.595184 37 1 0 1.733076 4.633629 10.044299 38 1 0 1.357678 5.357658 12.064081 39 1 0 0.799990 6.175416 14.309998 40 1 0 0.603729 10.205338 12.804345 41 1 0 1.164499 9.373917 10.536098 42 1 0 4.564148 8.564236 5.113122 43 1 0 4.819957 6.868343 5.596728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.320566 0.000000 3 F 5.680139 5.451554 0.000000 4 O 2.812227 4.930051 4.246415 0.000000 5 H 2.811567 4.576062 4.583161 0.967104 0.000000 6 N 6.772282 5.078267 5.525429 4.156514 4.773634 7 N 6.439270 5.079265 3.532209 4.001424 4.690376 8 N 5.232436 5.229078 3.683983 2.862694 3.677838 9 N 2.618094 7.918070 4.763985 4.222844 4.235325 10 N 9.345706 15.109652 11.630324 11.738598 11.629163 11 C 7.189796 4.960925 4.746493 4.562397 5.185530 12 C 5.500875 5.214759 4.930292 3.012494 3.756521 13 C 4.161793 5.726532 3.011386 2.343252 3.202787 14 C 3.333149 4.909500 2.853023 1.416397 1.953669 15 C 4.632993 3.624640 2.369256 2.459655 2.576491 16 C 5.206675 2.352885 3.636968 2.772388 2.591046 17 C 6.539416 1.350722 4.101549 4.159220 3.930175 18 C 7.285349 2.373908 3.639313 5.056587 4.927127 19 C 6.880538 3.617411 2.377041 4.873755 4.904263 20 C 5.647842 4.082612 1.373369 3.762674 3.923211 21 C 2.818411 5.914405 2.882123 2.402549 2.653586 22 C 1.786664 6.873557 4.193619 2.881612 2.962776 23 C 1.689367 8.732485 6.616339 4.451146 4.378994 24 C 2.566797 8.875798 6.084635 4.914531 4.864548 25 C 3.989391 10.146787 7.092442 6.368967 6.294814 26 C 4.667566 11.242375 8.441911 7.308073 7.207363 27 C 6.046181 12.451930 9.464376 8.649893 8.540521 28 C 6.762384 12.678438 9.334481 9.152480 9.054716 29 C 6.320237 11.723220 8.136541 8.428129 8.353277 30 C 5.016551 10.434532 6.929847 7.046367 6.986428 31 C 8.180618 14.006803 10.578706 10.572637 10.467748 32 H 8.234778 5.177949 5.297144 5.574858 6.136896 33 H 4.942651 5.644325 5.544771 2.709072 3.439573 34 H 4.891327 2.570626 4.530012 2.407500 2.089300 35 H 8.318513 2.594725 4.548538 6.102046 5.920465 36 H 3.767709 6.177573 2.216827 3.380371 3.604113 37 H 2.421326 9.532191 7.683243 5.225934 5.119233 38 H 4.365365 11.253497 8.812532 7.138998 7.030494 39 H 6.727375 13.315607 10.486378 9.428368 9.306604 40 H 7.160712 12.087568 8.281057 9.066601 9.001349 41 H 4.978745 9.743039 5.998458 6.624152 6.591275 42 H 4.803473 6.184289 2.382999 3.300571 4.072184 43 H 3.743081 6.600875 3.931599 2.495297 3.432131 6 7 8 9 10 6 N 0.000000 7 N 2.275738 0.000000 8 N 2.196720 1.361801 0.000000 9 N 7.965607 6.870110 5.988930 0.000000 10 N 15.505313 14.271537 13.459323 7.608326 0.000000 11 C 1.360737 1.324979 2.083540 7.944722 15.439328 12 C 1.322361 2.218564 1.350296 6.765269 14.265678 13 C 3.600781 2.437105 1.442997 4.615250 12.027141 14 C 4.292353 3.359106 2.473392 3.782962 11.382684 15 C 4.276886 3.159840 2.850853 4.756726 12.219293 16 C 4.097724 3.628606 3.387877 5.755704 13.185181 17 C 4.664943 4.148148 4.315993 6.864931 14.115059 18 C 5.359873 4.316164 4.792547 7.139653 14.158563 19 C 5.462065 3.898931 4.400307 6.368776 13.282782 20 C 4.955914 3.292955 3.462895 5.172971 12.316023 21 C 5.729045 4.562982 3.759296 2.382007 9.942210 22 C 6.695194 5.781217 4.808096 1.344162 8.905642 23 C 8.403339 7.888371 6.732380 2.312873 7.760805 24 C 8.814435 7.939532 6.933028 1.342738 6.857098 25 C 10.229791 9.237703 8.288729 2.435691 5.391920 26 C 11.213328 10.389043 9.354941 3.716192 4.833544 27 C 12.532508 11.610386 10.623409 4.858119 3.512032 28 C 12.955797 11.810727 10.945580 5.063319 2.593481 29 C 12.120849 10.816562 10.054986 4.217629 3.513739 30 C 10.754452 9.499141 8.708263 2.833988 4.834068 31 C 14.354356 13.156231 12.322359 6.456592 1.168850 32 H 2.150443 2.099310 3.125616 8.883293 16.345065 33 H 2.153896 3.243564 2.133199 6.572083 13.973255 34 H 3.948912 4.047404 3.538825 5.921752 13.363654 35 H 6.116916 5.168910 5.771760 8.118566 14.958374 36 H 6.242990 4.725439 4.190922 2.554288 9.744286 37 H 9.119642 8.781225 7.568904 3.348497 7.687182 38 H 11.045548 10.434713 9.310156 4.070929 5.635025 39 H 13.321934 12.506232 11.468814 5.821372 3.492890 40 H 12.630362 11.175595 10.523175 4.857911 3.494767 41 H 10.173554 8.770243 8.089693 2.471706 5.653838 42 H 4.225116 2.510532 2.056179 4.687846 11.858397 43 H 4.009742 3.253478 2.080898 4.496659 11.717660 11 12 13 14 15 11 C 0.000000 12 C 2.087296 0.000000 13 C 3.467557 2.523018 0.000000 14 C 4.264463 3.234150 1.550856 0.000000 15 C 3.969119 3.616016 2.529930 1.560705 0.000000 16 C 3.999104 3.688367 3.519610 2.558584 1.396159 17 C 4.343462 4.607389 4.641181 3.830262 2.399528 18 C 4.694191 5.368677 5.024876 4.364010 2.805949 19 C 4.633095 5.286807 4.369131 3.850064 2.417252 20 C 4.269628 4.484742 3.130193 2.580442 1.394414 21 C 5.616353 4.626562 2.490624 1.477031 2.480374 22 C 6.768113 5.486726 3.508408 2.567815 3.708676 23 C 8.744637 7.116519 5.516439 4.729974 5.962246 24 C 8.945493 7.555791 5.586656 4.790624 5.882819 25 C 10.300206 8.974336 6.902351 6.157142 7.165003 26 C 11.397018 9.926157 7.999891 7.285302 8.371947 27 C 12.662405 11.249953 9.239763 8.548176 9.577021 28 C 12.941641 11.709101 9.525313 8.844140 9.742781 29 C 11.992373 10.920262 8.629109 7.945834 8.732090 30 C 10.652350 9.553602 7.290615 6.572787 7.396592 31 C 14.309483 13.111686 10.894333 10.235230 11.096617 32 H 1.081406 3.130786 4.454774 5.214053 4.708867 33 H 3.148367 1.080214 2.849190 3.354967 4.039431 34 H 4.210825 3.472257 3.750489 2.774650 2.171141 35 H 5.406698 6.281981 6.087152 5.451451 3.892412 36 H 5.899930 5.250860 2.937761 2.194566 2.701843 37 H 9.568981 7.827819 6.416409 5.676922 6.929138 38 H 11.357104 9.743343 8.021208 7.319411 8.493693 39 H 13.522292 12.024360 10.107799 9.431499 10.506042 40 H 12.394240 11.474551 9.102748 8.448090 9.109683 41 H 9.961157 9.028444 6.683135 5.969722 6.661468 42 H 3.761001 3.344429 1.088340 2.184040 2.841038 43 H 4.131732 2.786031 1.092809 2.156933 3.467182 16 17 18 19 20 16 C 0.000000 17 C 1.388240 0.000000 18 C 2.435200 1.396285 0.000000 19 C 2.784290 2.381910 1.380040 0.000000 20 C 2.396234 2.731923 2.385246 1.369241 0.000000 21 C 3.618512 4.776726 5.095354 4.359298 3.051935 22 C 4.640308 5.857369 6.296513 5.645185 4.385376 23 C 6.644619 7.911391 8.528398 8.007928 6.782542 24 C 6.753923 7.922069 8.320377 7.635932 6.438779 25 C 8.075967 9.174097 9.463956 8.709647 7.568609 26 C 9.201271 10.342611 10.725473 10.031763 8.876821 27 C 10.441472 11.532379 11.832403 11.088717 9.976252 28 C 10.692727 11.688383 11.825944 10.990314 9.950457 29 C 9.746578 10.673075 10.698614 9.801147 8.806420 30 C 8.409471 9.380796 9.467495 8.595781 7.546378 31 C 12.056652 13.013503 13.095242 12.234836 11.237546 32 H 4.637225 4.681640 4.852541 4.885540 4.797001 33 H 4.052642 5.131468 6.050344 6.011056 5.107067 34 H 1.083207 2.136657 3.404277 3.866266 3.393496 35 H 3.403211 2.143187 1.089147 2.176020 3.390255 36 H 3.991749 4.933243 4.949418 3.988351 2.739799 37 H 7.515547 8.795220 9.489298 9.030718 7.814647 38 H 9.226320 10.429948 10.944388 10.339466 9.150799 39 H 11.322695 12.440919 12.800747 12.095047 10.969549 40 H 10.166902 10.999376 10.891092 9.932409 9.023276 41 H 7.736338 8.633239 8.608727 7.674550 6.669376 42 H 4.039017 4.978928 5.063244 4.155736 2.934782 43 H 4.373649 5.591410 6.074457 5.439457 4.165301 21 22 23 24 25 21 C 0.000000 22 C 1.380092 0.000000 23 C 3.794998 2.431720 0.000000 24 C 3.530395 2.226088 1.402986 0.000000 25 C 4.806510 3.603107 2.544263 1.465343 0.000000 26 C 6.021975 4.726400 3.003045 2.502228 1.402804 27 C 7.223211 5.984913 4.387063 3.771036 2.422808 28 C 7.426530 6.336209 5.207465 4.263640 2.798440 29 C 6.484414 5.553906 4.963410 3.754655 2.422869 30 C 5.118267 4.171055 3.792785 2.478376 1.403465 31 C 8.802891 7.745677 6.606136 5.688256 4.223070 32 H 6.531964 7.739774 9.780495 9.931560 11.265569 33 H 4.653415 5.265251 6.577085 7.194482 8.633781 34 H 3.916289 4.710998 6.424212 6.754635 8.136412 35 H 6.147954 7.326965 9.533895 9.298270 10.397962 36 H 1.084992 2.084932 4.462333 3.870516 4.928242 37 H 4.842200 3.495497 1.081622 2.236763 2.928475 38 H 6.195940 4.834395 2.689040 2.737258 2.166096 39 H 8.156345 6.872576 5.039190 4.647396 3.406767 40 H 6.971297 6.199512 5.911954 4.624708 3.407516 41 H 4.492803 3.785335 4.072074 2.670127 2.149283 42 H 2.683130 3.808275 5.952297 5.779375 6.967041 43 H 2.785579 3.415072 5.049544 5.268225 6.581941 26 27 28 29 30 26 C 0.000000 27 C 1.384575 0.000000 28 C 2.411784 1.403431 0.000000 29 C 2.791936 2.430691 1.404081 0.000000 30 C 2.418372 2.791711 2.411579 1.383794 0.000000 31 C 3.713411 2.448948 1.424630 2.450696 3.713881 32 H 12.396312 13.644355 13.872263 12.876934 11.551457 33 H 9.470281 10.822494 11.398893 10.721022 9.355527 34 H 9.148266 10.440553 10.828971 9.995033 8.639808 35 H 11.664202 12.737647 12.683070 11.532563 10.342563 36 H 6.255310 7.331149 7.327987 6.236373 4.935416 37 H 2.861002 4.191613 5.247919 5.291755 4.309315 38 H 1.085054 2.130424 3.388719 3.876916 3.408403 39 H 2.147288 1.084373 2.158886 3.412406 3.876065 40 H 3.876547 3.412217 2.159167 1.084634 2.147396 41 H 3.397151 3.876034 3.398633 2.145885 1.084405 42 H 8.147569 9.300702 9.437703 8.443447 7.159551 43 H 7.559270 8.816508 9.210971 8.432832 7.111164 31 32 33 34 35 31 C 0.000000 32 H 15.225693 0.000000 33 H 12.812069 4.163929 0.000000 34 H 12.218292 4.933378 3.584941 0.000000 35 H 13.919266 5.380686 6.992312 4.274506 0.000000 36 H 8.642667 6.714693 5.449254 4.528545 5.949000 37 H 6.573159 10.622595 7.180707 7.189702 10.486994 38 H 4.577315 12.388698 9.182111 9.047895 11.907495 39 H 2.671352 14.524710 11.530209 11.254509 13.711648 40 H 2.673185 13.226566 11.362298 10.514316 11.670724 41 H 4.593566 10.812080 8.942403 8.079945 9.462563 42 H 10.757513 4.605208 3.835149 4.499295 6.087701 43 H 10.582768 5.162163 2.768527 4.404452 7.144196 36 37 38 39 40 36 H 0.000000 37 H 5.541044 0.000000 38 H 6.602634 2.178224 0.000000 39 H 8.331120 4.630760 2.454360 0.000000 40 H 6.565534 6.319590 4.961495 4.306481 0.000000 41 H 4.129262 4.799529 4.301440 4.960402 2.480054 42 H 2.718324 6.912391 8.299363 10.220464 8.805286 43 H 3.395005 5.856933 7.489740 9.620881 8.992322 41 42 43 41 H 0.000000 42 H 6.451502 0.000000 43 H 6.636087 1.781955 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): 0.3452022 0.0570183 0.0542981 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 2809.5455495651 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-23567.chk" B after Tr= -0.001295 -0.000101 0.000563 Rot= 1.000000 0.000017 0.000015 0.000060 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= 36960300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1967. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1725 552. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1967. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1695 219. Error on total polarization charges = 0.00968 SCF Done: E(RM06L) = -1754.61722573 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -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 0.000031564 0.000049330 0.000065481 2 9 -0.000008656 -0.000029909 -0.000028258 3 9 0.000017865 -0.000010270 -0.000028205 4 8 -0.000088095 -0.000006258 0.000026020 5 1 0.000054229 0.000006271 -0.000012517 6 7 0.000035485 0.000047937 -0.000060171 7 7 0.000070202 -0.000123602 -0.000033410 8 7 0.000009712 -0.000038357 0.000044815 9 7 0.000040688 0.000016538 0.000000730 10 7 -0.000000646 0.000002220 0.000034760 11 6 -0.000025309 0.000077470 -0.000143416 12 6 -0.000018405 0.000015921 0.000122756 13 6 -0.000026547 -0.000002043 0.000049579 14 6 -0.000016509 0.000025408 0.000034869 15 6 0.000013116 -0.000031541 0.000066218 16 6 0.000024905 0.000026747 -0.000007562 17 6 -0.000006396 0.000039634 -0.000015795 18 6 -0.000004184 -0.000070282 -0.000011569 19 6 0.000026599 0.000118614 0.000031467 20 6 -0.000019435 -0.000039837 -0.000013616 21 6 -0.000020767 -0.000065508 -0.000032276 22 6 -0.000017800 -0.000034557 -0.000022192 23 6 -0.000038714 -0.000030151 -0.000088444 24 6 0.000010639 0.000021813 0.000056918 25 6 -0.000011946 0.000026535 0.000005255 26 6 0.000024442 -0.000039280 -0.000043103 27 6 -0.000015344 0.000015724 0.000063784 28 6 0.000010814 -0.000033435 -0.000003153 29 6 -0.000011841 0.000054678 0.000031632 30 6 -0.000003402 -0.000051156 -0.000048308 31 6 -0.000011478 0.000014977 -0.000046832 32 1 0.000005409 -0.000004841 -0.000013034 33 1 0.000002384 0.000023000 0.000020895 34 1 -0.000018270 0.000006516 0.000018589 35 1 -0.000005757 -0.000016079 0.000001427 36 1 0.000006925 -0.000010412 0.000002688 37 1 -0.000014465 0.000005905 -0.000010995 38 1 -0.000000171 0.000019585 0.000003749 39 1 -0.000002260 0.000012955 -0.000015787 40 1 0.000000513 -0.000017897 -0.000006794 41 1 -0.000003125 0.000005145 0.000006334 42 1 0.000020710 -0.000004867 -0.000012402 43 1 -0.000016683 0.000027360 0.000009871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143416 RMS 0.000038114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000145379 RMS 0.000028203 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= -1.41D-06 DEPred=-2.07D-06 R= 6.79D-01 TightC=F SS= 1.41D+00 RLast= 1.78D-02 DXNew= 6.3842D-01 5.3457D-02 Trust test= 6.79D-01 RLast= 1.78D-02 DXMaxT set to 3.80D-01 ITU= 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00539 0.00727 0.01012 0.01098 0.01186 Eigenvalues --- 0.01352 0.01500 0.01570 0.01674 0.01741 Eigenvalues --- 0.01776 0.01801 0.01826 0.02005 0.02044 Eigenvalues --- 0.02049 0.02105 0.02122 0.02130 0.02164 Eigenvalues --- 0.02171 0.02173 0.02177 0.02205 0.02207 Eigenvalues --- 0.02210 0.02213 0.02244 0.02266 0.02292 Eigenvalues --- 0.02325 0.02437 0.02452 0.02480 0.02660 Eigenvalues --- 0.03739 0.05139 0.05485 0.06938 0.07126 Eigenvalues --- 0.07620 0.08558 0.09302 0.12296 0.13481 Eigenvalues --- 0.15823 0.15981 0.15989 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16009 0.16033 0.16091 Eigenvalues --- 0.16265 0.17238 0.20524 0.22046 0.22177 Eigenvalues --- 0.22671 0.22963 0.23504 0.23531 0.23625 Eigenvalues --- 0.23667 0.24017 0.24827 0.24914 0.24973 Eigenvalues --- 0.24994 0.25033 0.25376 0.25510 0.26097 Eigenvalues --- 0.26314 0.26495 0.28189 0.32829 0.33522 Eigenvalues --- 0.34170 0.34428 0.34827 0.34832 0.35031 Eigenvalues --- 0.35135 0.35163 0.35194 0.35271 0.35413 Eigenvalues --- 0.35586 0.35713 0.35949 0.36275 0.37246 Eigenvalues --- 0.40120 0.40626 0.41431 0.41689 0.42290 Eigenvalues --- 0.43389 0.43853 0.44171 0.45142 0.45256 Eigenvalues --- 0.45850 0.46245 0.46674 0.46699 0.48430 Eigenvalues --- 0.48715 0.49274 0.50751 0.51113 0.51595 Eigenvalues --- 0.53124 0.53170 0.53790 0.54956 0.55987 Eigenvalues --- 0.58865 0.66568 1.22413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.13515767D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99450 0.15763 -0.11545 -0.02831 0.00689 RFO-DIIS coefs: -0.01526 Iteration 1 RMS(Cart)= 0.00218222 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37631 -0.00004 0.00013 -0.00021 -0.00008 3.37623 R2 3.19244 -0.00007 0.00015 -0.00031 -0.00017 3.19227 R3 2.55250 0.00004 -0.00010 0.00014 0.00004 2.55253 R4 2.59529 -0.00001 -0.00005 0.00018 0.00013 2.59542 R5 1.82756 -0.00005 0.00004 -0.00014 -0.00010 1.82746 R6 2.67660 0.00000 0.00014 -0.00007 0.00007 2.67668 R7 2.57142 -0.00001 -0.00000 0.00001 0.00001 2.57143 R8 2.49890 0.00015 -0.00009 0.00016 0.00007 2.49897 R9 2.57343 0.00006 0.00000 0.00002 0.00002 2.57345 R10 2.50385 0.00002 -0.00002 0.00003 0.00002 2.50386 R11 2.55169 -0.00007 0.00006 -0.00011 -0.00005 2.55164 R12 2.72687 0.00008 -0.00007 0.00014 0.00007 2.72694 R13 2.54010 0.00002 -0.00004 0.00009 0.00005 2.54015 R14 2.53741 0.00003 0.00001 -0.00001 0.00000 2.53741 R15 2.20881 0.00003 -0.00001 0.00003 0.00002 2.20883 R16 2.04356 0.00001 -0.00000 -0.00003 -0.00003 2.04353 R17 2.04131 -0.00001 0.00002 -0.00008 -0.00006 2.04125 R18 2.93069 0.00005 -0.00001 0.00007 0.00005 2.93075 R19 2.05666 -0.00000 0.00001 -0.00005 -0.00004 2.05662 R20 2.06511 -0.00002 0.00001 -0.00008 -0.00007 2.06504 R21 2.94930 -0.00001 -0.00003 -0.00018 -0.00021 2.94909 R22 2.79118 -0.00006 0.00007 -0.00011 -0.00005 2.79114 R23 2.63836 -0.00001 -0.00001 -0.00000 -0.00002 2.63834 R24 2.63506 0.00001 0.00006 -0.00006 -0.00000 2.63506 R25 2.62339 0.00001 0.00001 0.00000 0.00001 2.62341 R26 2.04696 -0.00001 0.00002 -0.00006 -0.00004 2.04692 R27 2.63860 -0.00002 0.00006 -0.00008 -0.00001 2.63858 R28 2.60790 0.00007 -0.00013 0.00027 0.00014 2.60804 R29 2.05819 -0.00000 -0.00000 -0.00002 -0.00003 2.05816 R30 2.58749 0.00003 -0.00011 0.00011 0.00000 2.58749 R31 2.60800 -0.00002 0.00001 -0.00005 -0.00005 2.60795 R32 2.05034 -0.00001 -0.00001 -0.00001 -0.00002 2.05032 R33 2.65126 0.00002 -0.00008 0.00012 0.00004 2.65130 R34 2.04397 -0.00001 0.00001 -0.00005 -0.00005 2.04392 R35 2.76910 -0.00002 0.00002 -0.00002 -0.00000 2.76910 R36 2.65091 0.00000 -0.00001 0.00002 0.00001 2.65092 R37 2.65217 -0.00003 0.00003 -0.00005 -0.00002 2.65214 R38 2.61647 0.00004 -0.00003 0.00008 0.00005 2.61652 R39 2.05045 -0.00002 0.00002 -0.00009 -0.00006 2.05039 R40 2.65210 -0.00001 0.00002 -0.00002 -0.00001 2.65209 R41 2.04917 -0.00002 0.00002 -0.00008 -0.00006 2.04911 R42 2.65333 0.00001 -0.00000 0.00003 0.00003 2.65335 R43 2.69216 -0.00000 -0.00001 -0.00002 -0.00003 2.69213 R44 2.61499 0.00003 -0.00003 0.00004 0.00002 2.61501 R45 2.04966 -0.00002 0.00002 -0.00008 -0.00006 2.04960 R46 2.04923 -0.00000 0.00001 -0.00004 -0.00003 2.04920 A1 1.54878 0.00002 -0.00004 0.00008 0.00004 1.54882 A2 1.89602 0.00001 -0.00009 0.00017 0.00008 1.89610 A3 1.78260 0.00004 -0.00002 0.00003 0.00001 1.78261 A4 1.77479 0.00012 -0.00007 0.00018 0.00011 1.77491 A5 1.91593 -0.00007 0.00001 -0.00009 -0.00008 1.91585 A6 2.10550 0.00009 -0.00007 0.00020 0.00013 2.10563 A7 2.25400 -0.00002 0.00005 -0.00007 -0.00002 2.25398 A8 1.95283 -0.00002 0.00001 -0.00001 -0.00001 1.95283 A9 2.02183 -0.00011 0.00007 -0.00016 -0.00009 2.02174 A10 2.14695 0.00005 -0.00003 0.00005 0.00003 2.14698 A11 2.11436 0.00006 -0.00004 0.00010 0.00006 2.11441 A12 1.92948 0.00001 0.00001 0.00005 0.00005 1.92954 A13 2.21853 0.00002 -0.00004 0.00012 0.00008 2.21861 A14 2.13517 -0.00004 0.00003 -0.00016 -0.00013 2.13504 A15 1.94362 0.00008 0.00002 0.00005 0.00007 1.94369 A16 1.88179 -0.00003 0.00013 -0.00019 -0.00006 1.88173 A17 1.91143 -0.00002 -0.00011 0.00018 0.00007 1.91151 A18 1.92802 0.00000 0.00005 0.00002 0.00007 1.92809 A19 1.88667 -0.00004 -0.00012 0.00005 -0.00008 1.88660 A20 1.91231 0.00000 0.00002 -0.00011 -0.00009 1.91222 A21 1.81906 0.00003 -0.00015 0.00029 0.00014 1.81920 A22 1.94302 -0.00001 -0.00005 0.00018 0.00013 1.94315 A23 1.95916 -0.00004 -0.00009 -0.00013 -0.00022 1.95894 A24 1.89882 0.00001 0.00016 -0.00004 0.00012 1.89894 A25 1.93139 -0.00001 0.00017 -0.00022 -0.00005 1.93134 A26 1.91018 0.00003 -0.00003 -0.00007 -0.00010 1.91008 A27 2.08971 -0.00001 0.00001 0.00023 0.00024 2.08995 A28 2.12173 0.00004 -0.00004 -0.00008 -0.00012 2.12161 A29 2.06541 -0.00002 0.00003 -0.00015 -0.00012 2.06529 A30 2.07752 0.00003 0.00003 -0.00001 0.00002 2.07754 A31 2.12480 -0.00002 -0.00001 0.00003 0.00001 2.12481 A32 2.07949 -0.00001 -0.00003 0.00001 -0.00002 2.07947 A33 2.06668 -0.00001 0.00002 -0.00006 -0.00003 2.06665 A34 2.08688 0.00002 0.00000 0.00005 0.00005 2.08693 A35 2.12900 -0.00001 -0.00003 0.00000 -0.00003 2.12898 A36 2.06246 0.00003 -0.00013 0.00027 0.00014 2.06260 A37 2.07050 -0.00003 0.00008 -0.00024 -0.00016 2.07034 A38 2.14956 0.00000 0.00005 -0.00004 0.00002 2.14957 A39 2.10066 -0.00006 0.00028 -0.00059 -0.00031 2.10035 A40 2.05498 -0.00002 0.00009 -0.00035 -0.00026 2.05472 A41 2.09712 -0.00002 0.00010 -0.00013 -0.00003 2.09709 A42 2.12941 0.00004 -0.00019 0.00047 0.00028 2.12969 A43 2.23322 -0.00006 -0.00001 -0.00008 -0.00009 2.23313 A44 2.04280 0.00003 0.00003 -0.00005 -0.00002 2.04278 A45 2.00692 0.00003 -0.00002 0.00012 0.00011 2.00703 A46 1.96742 0.00001 -0.00000 -0.00001 -0.00001 1.96741 A47 2.18613 -0.00005 -0.00000 -0.00006 -0.00007 2.18606 A48 2.12818 0.00004 0.00001 0.00006 0.00007 2.12825 A49 1.95258 0.00001 -0.00001 0.00005 0.00003 1.95261 A50 2.09809 -0.00001 0.00005 -0.00003 0.00002 2.09812 A51 2.23247 -0.00000 -0.00004 -0.00001 -0.00005 2.23243 A52 2.00297 -0.00002 0.00005 -0.00009 -0.00004 2.00292 A53 2.09876 0.00002 -0.00004 0.00015 0.00011 2.09886 A54 2.18145 -0.00000 -0.00000 -0.00006 -0.00007 2.18138 A55 2.12000 -0.00001 0.00001 -0.00004 -0.00003 2.11997 A56 2.08567 -0.00000 0.00001 -0.00001 -0.00001 2.08566 A57 2.07752 0.00001 -0.00002 0.00006 0.00004 2.07755 A58 2.10717 -0.00001 0.00001 -0.00003 -0.00002 2.10715 A59 2.10377 0.00000 -0.00003 0.00004 0.00001 2.10378 A60 2.07224 0.00000 0.00001 -0.00001 0.00001 2.07224 A61 2.09050 -0.00001 0.00001 -0.00004 -0.00003 2.09047 A62 2.10077 0.00000 0.00001 -0.00001 0.00000 2.10077 A63 2.09192 0.00001 -0.00002 0.00005 0.00003 2.09194 A64 2.09342 0.00001 -0.00003 0.00008 0.00005 2.09347 A65 2.09404 0.00000 0.00001 -0.00004 -0.00003 2.09401 A66 2.09572 -0.00001 0.00002 -0.00004 -0.00002 2.09571 A67 2.09037 -0.00001 0.00002 -0.00006 -0.00003 2.09033 A68 2.09107 0.00001 -0.00002 0.00006 0.00003 2.09110 A69 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A70 2.10740 0.00000 -0.00000 -0.00000 -0.00000 2.10740 A71 2.07622 0.00001 -0.00004 0.00007 0.00003 2.07625 A72 2.09956 -0.00001 0.00004 -0.00007 -0.00003 2.09954 A73 3.14196 -0.00003 0.00006 -0.00035 -0.00029 3.14168 A74 3.14149 0.00002 0.00012 0.00028 0.00040 3.14189 D1 -0.01526 0.00003 -0.00025 0.00140 0.00115 -0.01411 D2 3.06892 0.00002 -0.00024 0.00129 0.00105 3.06996 D3 0.00609 -0.00003 0.00023 -0.00142 -0.00120 0.00489 D4 3.13886 -0.00001 0.00005 -0.00069 -0.00063 3.13823 D5 -2.98334 -0.00000 0.00038 0.00035 0.00073 -2.98261 D6 -0.93931 0.00001 0.00046 0.00056 0.00102 -0.93830 D7 1.20892 0.00001 0.00031 0.00050 0.00082 1.20973 D8 0.00294 0.00002 -0.00007 0.00061 0.00054 0.00348 D9 3.13444 -0.00000 -0.00002 0.00000 -0.00002 3.13442 D10 -0.01166 -0.00000 0.00007 -0.00022 -0.00016 -0.01182 D11 3.13380 -0.00000 -0.00000 -0.00013 -0.00014 3.13366 D12 -0.01358 0.00002 0.00000 0.00052 0.00052 -0.01305 D13 -3.03337 0.00002 0.00008 0.00023 0.00031 -3.03306 D14 0.00660 -0.00003 0.00004 -0.00071 -0.00067 0.00593 D15 -3.12511 -0.00000 -0.00000 -0.00012 -0.00012 -3.12523 D16 0.01679 -0.00001 -0.00004 -0.00019 -0.00024 0.01655 D17 -3.12845 -0.00001 0.00002 -0.00028 -0.00026 -3.12871 D18 3.02317 0.00000 -0.00015 0.00016 0.00001 3.02318 D19 -0.12206 0.00000 -0.00008 0.00007 -0.00001 -0.12207 D20 1.72644 0.00002 0.00016 0.00001 0.00017 1.72661 D21 -0.39132 -0.00002 -0.00001 0.00008 0.00007 -0.39125 D22 -2.47096 0.00001 -0.00005 0.00022 0.00017 -2.47079 D23 -1.26719 0.00001 0.00026 -0.00035 -0.00009 -1.26728 D24 2.89823 -0.00002 0.00010 -0.00028 -0.00018 2.89805 D25 0.81860 0.00001 0.00005 -0.00014 -0.00009 0.81851 D26 0.02037 -0.00002 0.00019 -0.00096 -0.00076 0.01961 D27 -3.06597 -0.00001 0.00018 -0.00085 -0.00066 -3.06664 D28 -0.01601 0.00000 -0.00002 -0.00015 -0.00017 -0.01617 D29 3.13082 0.00001 -0.00004 0.00030 0.00026 3.13107 D30 1.18921 -0.00001 -0.00160 -0.00006 -0.00166 1.18756 D31 -0.88519 -0.00001 -0.00153 -0.00040 -0.00194 -0.88713 D32 -2.98439 -0.00004 -0.00170 -0.00016 -0.00186 -2.98625 D33 -3.00339 0.00001 -0.00138 -0.00025 -0.00164 -3.00503 D34 1.20539 0.00001 -0.00132 -0.00060 -0.00192 1.20347 D35 -0.89381 -0.00002 -0.00149 -0.00035 -0.00184 -0.89565 D36 -0.91123 -0.00001 -0.00140 -0.00034 -0.00174 -0.91297 D37 -2.98564 -0.00001 -0.00133 -0.00069 -0.00203 -2.98766 D38 1.19835 -0.00004 -0.00150 -0.00044 -0.00195 1.19641 D39 -0.08487 -0.00000 -0.00062 0.00137 0.00075 -0.08412 D40 -3.10378 -0.00000 -0.00067 0.00149 0.00082 -3.10297 D41 1.91004 0.00003 -0.00074 0.00180 0.00106 1.91110 D42 -1.10888 0.00003 -0.00079 0.00192 0.00113 -1.10775 D43 -2.26088 0.00003 -0.00045 0.00147 0.00102 -2.25987 D44 1.00339 0.00004 -0.00050 0.00158 0.00108 1.00447 D45 0.20881 0.00001 -0.00002 0.00005 0.00002 0.20884 D46 -2.95786 0.00001 0.00008 -0.00020 -0.00012 -2.95797 D47 -1.81538 0.00000 0.00011 -0.00010 0.00001 -1.81536 D48 1.30114 -0.00000 0.00021 -0.00034 -0.00013 1.30101 D49 2.37541 -0.00001 -0.00017 0.00013 -0.00004 2.37537 D50 -0.79126 -0.00002 -0.00007 -0.00011 -0.00018 -0.79144 D51 -3.04030 -0.00000 0.00002 -0.00011 -0.00009 -3.04039 D52 0.04425 0.00001 -0.00025 0.00047 0.00022 0.04448 D53 -0.01745 -0.00000 0.00007 -0.00022 -0.00015 -0.01760 D54 3.06711 0.00001 -0.00020 0.00036 0.00016 3.06727 D55 -0.01100 0.00002 0.00008 0.00027 0.00035 -0.01065 D56 3.06852 0.00000 0.00004 0.00016 0.00020 3.06872 D57 -3.03157 0.00002 0.00003 0.00036 0.00039 -3.03117 D58 0.04796 0.00001 -0.00001 0.00025 0.00024 0.04819 D59 -3.13965 0.00000 -0.00000 0.00014 0.00014 -3.13952 D60 -0.03630 -0.00000 -0.00008 0.00002 -0.00005 -0.03635 D61 0.05748 -0.00001 0.00026 -0.00043 -0.00017 0.05731 D62 -3.12236 -0.00001 0.00019 -0.00054 -0.00035 -3.12271 D63 -3.12027 0.00000 -0.00006 0.00006 0.00000 -3.12027 D64 0.05937 0.00000 0.00005 -0.00000 0.00005 0.05942 D65 0.05999 0.00001 0.00001 0.00018 0.00019 0.06018 D66 -3.04355 0.00001 0.00013 0.00012 0.00024 -3.04331 D67 -0.02936 -0.00000 0.00005 -0.00016 -0.00012 -0.02948 D68 3.07233 -0.00001 -0.00007 -0.00010 -0.00017 3.07216 D69 3.05383 -0.00002 -0.00009 -0.00018 -0.00027 3.05357 D70 -0.02422 -0.00000 -0.00005 -0.00005 -0.00010 -0.02432 D71 0.03464 0.00000 -0.00003 -0.00003 -0.00005 0.03458 D72 3.11382 -0.00000 -0.00002 -0.00015 -0.00017 3.11365 D73 -3.08231 0.00001 -0.00013 0.00022 0.00008 -3.08223 D74 -0.00313 -0.00000 -0.00012 0.00009 -0.00003 -0.00316 D75 0.00414 0.00002 -0.00018 0.00124 0.00107 0.00520 D76 3.14021 0.00001 -0.00015 0.00077 0.00062 3.14083 D77 -3.12779 0.00001 0.00001 0.00043 0.00045 -3.12735 D78 0.00828 0.00000 0.00004 -0.00004 0.00000 0.00828 D79 -3.09691 0.00002 0.00037 0.00175 0.00211 -3.09480 D80 0.04196 0.00002 0.00036 0.00170 0.00206 0.04403 D81 0.05048 0.00003 0.00034 0.00224 0.00258 0.05307 D82 -3.09383 0.00003 0.00034 0.00220 0.00253 -3.09130 D83 3.14039 -0.00000 0.00001 -0.00004 -0.00002 3.14037 D84 0.00359 0.00000 0.00004 0.00011 0.00015 0.00375 D85 0.00151 -0.00000 0.00002 0.00001 0.00003 0.00153 D86 -3.13529 0.00000 0.00005 0.00015 0.00020 -3.13509 D87 -3.14049 0.00000 -0.00001 0.00001 0.00000 -3.14049 D88 0.00137 0.00000 -0.00001 0.00005 0.00004 0.00141 D89 -0.00155 -0.00000 -0.00001 -0.00004 -0.00005 -0.00160 D90 3.14031 0.00000 -0.00002 0.00001 -0.00001 3.14030 D91 -0.00058 0.00000 -0.00001 0.00002 0.00001 -0.00058 D92 -3.14040 0.00000 0.00001 0.00003 0.00003 -3.14036 D93 3.13630 -0.00000 -0.00004 -0.00012 -0.00017 3.13613 D94 -0.00351 -0.00000 -0.00003 -0.00011 -0.00014 -0.00365 D95 -0.00031 -0.00000 -0.00000 -0.00002 -0.00002 -0.00033 D96 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D97 3.13951 -0.00000 -0.00002 -0.00003 -0.00004 3.13947 D98 -0.00083 -0.00000 -0.00002 -0.00001 -0.00003 -0.00086 D99 0.00026 -0.00000 0.00001 -0.00001 -0.00000 0.00026 D100 -3.14118 -0.00000 0.00001 -0.00004 -0.00003 -3.14121 D101 3.14061 0.00000 0.00001 -0.00003 -0.00002 3.14059 D102 -0.00084 -0.00000 0.00001 -0.00006 -0.00005 -0.00089 D103 0.00068 0.00000 -0.00000 0.00004 0.00004 0.00072 D104 -3.14118 -0.00000 0.00001 -0.00001 -0.00000 -3.14119 D105 -3.14106 0.00000 0.00000 0.00007 0.00007 -3.14099 D106 0.00026 0.00000 0.00001 0.00002 0.00003 0.00028 Item Value Threshold Converged? Maximum Force 0.000145 0.000002 NO RMS Force 0.000028 0.000001 NO Maximum Displacement 0.011444 0.000006 NO RMS Displacement 0.002182 0.000004 NO Predicted change in Energy=-5.667752D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180609 5.357046 7.776177 2 9 0 0.039186 7.364599 1.070811 3 9 0 2.826315 10.167452 4.825102 4 8 0 2.571314 5.935243 5.052589 5 1 0 1.621980 5.751017 5.048908 6 7 0 4.946886 6.170730 1.651533 7 7 0 4.797351 8.217193 2.635596 8 7 0 4.641380 7.224491 3.554699 9 7 0 1.772953 7.737578 8.786707 10 7 0 0.081109 9.098471 16.078776 11 6 0 4.980365 7.524771 1.520854 12 6 0 4.721806 6.021841 2.946103 13 6 0 4.279645 7.533655 4.917017 14 6 0 2.760383 7.335104 5.157155 15 6 0 1.971818 8.098935 4.048023 16 6 0 1.291066 7.380994 3.062947 17 6 0 0.696621 8.071526 2.015555 18 6 0 0.722305 9.465512 1.939820 19 6 0 1.423914 10.157852 2.905805 20 6 0 2.043885 9.486055 3.925191 21 6 0 2.370292 7.854330 6.483723 22 6 0 2.087687 7.135011 7.627096 23 6 0 1.809933 5.512542 9.416933 24 6 0 1.627560 6.853559 9.786868 25 6 0 1.296241 7.314857 11.137668 26 6 0 1.193014 6.419336 12.212498 27 6 0 0.880472 6.872064 13.483118 28 6 0 0.664655 8.241485 13.701558 29 6 0 0.766618 9.146361 12.632781 30 6 0 1.079641 8.682360 11.367225 31 6 0 0.343962 8.712164 15.007370 32 1 0 5.154335 8.021379 0.576120 33 1 0 4.613976 5.092692 3.486334 34 1 0 1.258832 6.298294 3.066636 35 1 0 0.160350 9.955307 1.145769 36 1 0 2.315367 8.932201 6.594921 37 1 0 1.731557 4.633954 10.042867 38 1 0 1.361490 5.357839 12.063806 39 1 0 0.803314 6.174746 14.309912 40 1 0 0.599735 10.204258 12.804151 41 1 0 1.160939 9.373682 10.535742 42 1 0 4.563900 8.566155 5.110878 43 1 0 4.820239 6.871356 5.597658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.319692 0.000000 3 F 5.680298 5.451492 0.000000 4 O 2.811564 4.930445 4.245982 0.000000 5 H 2.811632 4.575384 4.583166 0.967051 0.000000 6 N 6.769463 5.084101 5.526495 4.155236 4.772140 7 N 6.438427 5.080906 3.533048 4.000549 4.689252 8 N 5.231024 5.231588 3.683666 2.861994 3.677032 9 N 2.618070 7.917078 4.765310 4.222491 4.235606 10 N 9.345551 15.107849 11.632888 11.738140 11.629175 11 C 7.187957 4.964217 4.747815 4.561062 5.183833 12 C 5.498113 5.219832 4.930478 3.011545 3.755537 13 C 4.161534 5.727423 3.009568 2.343437 3.202870 14 C 3.332886 4.909581 2.852508 1.416436 1.953717 15 C 4.632567 3.624653 2.369130 2.459697 2.576213 16 C 5.205976 2.352887 3.636829 2.772707 2.590438 17 C 6.538761 1.350743 4.101470 4.159538 3.929667 18 C 7.284861 2.373955 3.639289 5.056774 4.926796 19 C 6.880468 3.617587 2.377082 4.873975 4.904316 20 C 5.647787 4.082509 1.373440 3.762641 3.923168 21 C 2.818305 5.913840 2.882623 2.402383 2.653787 22 C 1.786622 6.872695 4.194335 2.881219 2.963001 23 C 1.689279 8.730602 6.617109 4.450379 4.378566 24 C 2.566767 8.874331 6.085888 4.913998 4.864555 25 C 3.989330 10.145160 7.094147 6.368463 6.294815 26 C 4.667414 11.241087 8.443321 7.307418 7.207474 27 C 6.046058 12.450531 9.466104 8.649300 8.540637 28 C 6.762267 12.676589 9.336681 9.151982 9.054682 29 C 6.320197 11.721049 8.139093 8.427782 8.353151 30 C 5.016520 10.432410 6.932225 7.046017 6.986274 31 C 8.180480 14.004874 10.581046 10.572135 10.467697 32 H 8.233015 5.180814 5.298976 5.573396 6.134974 33 H 4.939019 5.650223 5.544477 2.708416 3.439051 34 H 4.890337 2.570576 4.529855 2.407992 2.088251 35 H 8.317917 2.594622 4.548611 6.102204 5.920043 36 H 3.767660 6.176906 2.217921 3.380244 3.604285 37 H 2.421239 9.529866 7.683956 5.225076 5.118541 38 H 4.365171 11.252622 8.813451 7.138223 7.030735 39 H 6.727204 13.314407 10.487891 9.427683 9.306769 40 H 7.160667 12.085080 8.283975 9.066329 9.001118 41 H 4.978784 9.740619 6.001247 6.623970 6.591025 42 H 4.804401 6.183762 2.380131 3.300832 4.072313 43 H 3.742556 6.602583 3.928972 2.496212 3.432951 6 7 8 9 10 6 N 0.000000 7 N 2.275687 0.000000 8 N 2.196768 1.361813 0.000000 9 N 7.964897 6.871185 5.988743 0.000000 10 N 15.504606 14.273706 13.459583 7.608458 0.000000 11 C 1.360744 1.324988 2.083652 7.945150 15.440607 12 C 1.322400 2.218489 1.350269 6.764034 14.264250 13 C 3.600856 2.437238 1.443033 4.615148 12.027519 14 C 4.292545 3.359401 2.473509 3.782943 11.382873 15 C 4.279273 3.161104 2.852119 4.756601 12.219364 16 C 4.101445 3.629862 3.389825 5.755067 13.184291 17 C 4.670149 4.149898 4.318281 6.864293 14.114095 18 C 5.365239 4.318380 4.794701 7.139291 14.158246 19 C 5.466414 3.901186 4.402017 6.369032 13.283545 20 C 4.958660 3.294638 3.463944 5.173482 12.317156 21 C 5.729171 4.564030 3.759484 2.382054 9.942499 22 C 6.694192 5.781736 4.807678 1.344189 8.905752 23 C 8.400900 7.888367 6.731541 2.312863 7.760661 24 C 8.812937 7.940263 6.932578 1.342740 6.857058 25 C 10.228538 9.238897 8.288518 2.435768 5.391880 26 C 11.211037 10.389446 9.353982 3.716199 4.833446 27 C 12.530522 11.611203 10.622717 4.858179 3.511881 28 C 12.954870 11.812506 10.945655 5.063399 2.593475 29 C 12.120925 10.819143 10.055791 4.217779 3.513844 30 C 10.754466 9.501531 8.709014 2.834142 4.834142 31 C 14.353542 13.158209 12.322526 6.456661 1.168861 32 H 2.150453 2.099338 3.125714 8.884145 16.347174 33 H 2.153948 3.243438 2.133072 6.569688 13.970066 34 H 3.952282 4.048343 3.540858 5.920733 13.362029 35 H 6.122887 5.171305 5.774073 8.118051 14.957779 36 H 6.244013 4.727339 4.191605 2.554460 9.744899 37 H 9.116716 8.781023 7.567977 3.348452 7.686878 38 H 11.042250 10.434183 9.308435 4.070851 5.634864 39 H 13.319301 12.506541 11.467664 5.821377 3.492653 40 H 12.631229 11.178905 10.524555 4.858066 3.494983 41 H 10.174550 8.773441 8.091196 2.471946 5.653937 42 H 4.225139 2.510636 2.056150 4.689099 11.860589 43 H 4.009840 3.253553 2.080955 4.495146 11.716366 11 12 13 14 15 11 C 0.000000 12 C 2.087340 0.000000 13 C 3.467711 2.523013 0.000000 14 C 4.264619 3.234283 1.550885 0.000000 15 C 3.970845 3.618147 2.529972 1.560592 0.000000 16 C 4.001207 3.692009 3.520296 2.558653 1.396151 17 C 4.346739 4.611859 4.641751 3.830285 2.399543 18 C 4.698201 5.372847 5.024982 4.363902 2.805946 19 C 4.636761 5.290020 4.368819 3.850017 2.417437 20 C 4.272047 4.486719 3.129569 2.580251 1.394411 21 C 5.617042 4.626272 2.490588 1.477007 2.480171 22 C 6.767990 5.485383 3.508293 2.567716 3.708415 23 C 8.743499 7.114073 5.516667 4.729778 5.961613 24 C 8.945324 7.553952 5.586728 4.790556 5.882501 25 C 10.300483 8.972632 6.902540 6.157164 7.164792 26 C 11.396371 9.923530 7.999565 7.285132 8.371753 27 C 12.662184 11.247551 9.239597 8.548107 9.576913 28 C 12.942511 11.707567 9.525615 8.844232 9.742676 29 C 11.994171 10.919609 8.629900 7.946115 8.731991 30 C 10.653952 9.552959 7.291414 6.573048 7.396423 31 C 14.310565 13.110207 10.894664 10.235337 11.096542 32 H 1.081391 3.130823 4.454924 5.214198 4.710472 33 H 3.148390 1.080183 2.849024 3.354975 4.041534 34 H 4.212303 3.476082 3.751711 2.774869 2.171124 35 H 5.411168 6.286512 6.087306 5.451316 3.892378 36 H 5.901630 5.251192 2.937631 2.194523 2.701675 37 H 9.567460 7.825080 6.416802 5.676696 6.928346 38 H 11.355425 9.739873 8.020373 7.319037 8.493461 39 H 13.521477 12.021403 10.107323 9.431305 10.505916 40 H 12.396869 11.474545 9.103885 8.448491 9.109598 41 H 9.963669 9.028690 6.684467 5.970195 6.661306 42 H 3.761143 3.344356 1.088319 2.184102 2.840219 43 H 4.131939 2.786056 1.092773 2.156875 3.467250 16 17 18 19 20 16 C 0.000000 17 C 1.388247 0.000000 18 C 2.435184 1.396278 0.000000 19 C 2.784472 2.382070 1.380115 0.000000 20 C 2.396139 2.731799 2.385099 1.369242 0.000000 21 C 3.618077 4.776282 5.094980 4.359282 3.052073 22 C 4.639674 5.856750 6.296079 5.645241 4.385593 23 C 6.643303 7.910010 8.527375 8.007665 6.782534 24 C 6.752965 7.921074 8.319733 7.636024 6.439148 25 C 8.074994 9.173061 9.463357 8.709908 7.569207 26 C 9.200472 10.341847 10.725142 10.032166 8.877399 27 C 10.440668 11.531587 11.832105 11.089241 9.976995 28 C 10.691721 11.687283 11.825398 10.990779 9.951311 29 C 9.745424 10.671722 10.697814 9.801490 8.807322 30 C 8.408287 9.379422 9.466624 8.596000 7.547155 31 C 12.055632 13.012381 13.094714 12.235366 11.238476 32 H 4.638885 4.684624 4.856758 4.889580 4.799630 33 H 4.056762 5.136372 6.054616 6.014097 5.108777 34 H 1.083186 2.136634 3.404239 3.866433 3.393412 35 H 3.403112 2.143068 1.089132 2.176085 3.390146 36 H 3.991275 4.932717 4.948962 3.988293 2.740057 37 H 7.513957 8.793506 9.487988 9.030268 7.814499 38 H 9.225702 10.429453 10.944250 10.339874 9.151222 39 H 11.321977 12.440273 12.800581 12.095616 10.970242 40 H 10.165619 10.997806 10.890108 9.932707 9.024263 41 H 7.735012 8.631616 8.607596 7.674635 6.670203 42 H 4.038573 4.978105 5.061848 4.153957 2.933009 43 H 4.374878 5.592504 6.074742 5.438948 4.164365 21 22 23 24 25 21 C 0.000000 22 C 1.380068 0.000000 23 C 3.794956 2.431680 0.000000 24 C 3.530434 2.226106 1.403010 0.000000 25 C 4.806644 3.603172 2.544237 1.465342 0.000000 26 C 6.021965 4.726367 3.003006 2.502211 1.402809 27 C 7.223291 5.984939 4.387032 3.771040 2.422821 28 C 7.426724 6.336276 5.207380 4.263605 2.798406 29 C 6.484753 5.554065 4.963348 3.754648 2.422864 30 C 5.118594 4.171212 3.792718 2.478358 1.403452 31 C 8.803093 7.745736 6.606030 5.688205 4.223020 32 H 6.532884 7.739912 9.779533 9.931759 11.266337 33 H 4.652430 5.262995 6.573503 7.191389 8.630660 34 H 3.915747 4.710085 6.422414 6.753207 8.134886 35 H 6.147495 7.326411 9.532651 9.297427 10.397128 36 H 1.084983 2.084974 4.462430 3.870706 4.928587 37 H 4.842139 3.495435 1.081598 2.236738 2.928366 38 H 6.195762 4.834262 2.689046 2.737227 2.166081 39 H 8.156326 6.872536 5.039151 4.647375 3.406752 40 H 6.971718 6.199692 5.911854 4.624673 3.407481 41 H 4.493309 3.785595 4.072017 2.670125 2.149275 42 H 2.683899 3.809351 5.954074 5.781001 6.968898 43 H 2.784527 3.413938 5.049276 5.267163 6.580803 26 27 28 29 30 26 C 0.000000 27 C 1.384601 0.000000 28 C 2.411782 1.403427 0.000000 29 C 2.791974 2.430733 1.404095 0.000000 30 C 2.418392 2.791745 2.411576 1.383804 0.000000 31 C 3.713389 2.448909 1.424615 2.450681 3.713862 32 H 12.396125 13.644685 13.873817 12.879469 11.553699 33 H 9.466198 10.818545 11.395738 10.718764 9.353378 34 H 9.146900 10.439132 10.827309 9.993242 8.638036 35 H 11.663703 12.737155 12.682245 11.531409 10.341356 36 H 6.255505 7.331462 7.328454 6.237006 4.936023 37 H 2.860929 4.191516 5.247722 5.291557 4.309120 38 H 1.085020 2.130424 3.388692 3.876920 3.408387 39 H 2.147286 1.084341 2.158873 3.412421 3.876067 40 H 3.876553 3.412231 2.159173 1.084602 2.147380 41 H 3.397161 3.876051 3.398611 2.145864 1.084388 42 H 8.148909 9.302257 9.439773 8.446006 7.162084 43 H 7.557592 8.814888 9.209742 8.432108 7.110536 31 32 33 34 35 31 C 0.000000 32 H 15.227536 0.000000 33 H 12.808898 4.163958 0.000000 34 H 12.216583 4.934231 3.589793 0.000000 35 H 13.918444 5.385579 6.997003 4.274357 0.000000 36 H 8.643156 6.716792 5.448738 4.527972 5.948453 37 H 6.572938 10.621175 7.176831 7.187580 10.485411 38 H 4.577274 12.387374 9.177254 9.046771 11.907265 39 H 2.671319 14.524410 11.525703 11.253179 13.711335 40 H 2.673188 13.230045 11.360632 10.512382 11.669315 41 H 4.593529 10.815267 8.941169 8.078066 9.461028 42 H 10.759636 4.605369 3.834918 4.499510 6.086302 43 H 10.581508 5.162365 2.768371 4.406596 7.144552 36 37 38 39 40 36 H 0.000000 37 H 5.541128 0.000000 38 H 6.602624 2.178337 0.000000 39 H 8.331324 4.630696 2.454362 0.000000 40 H 6.566282 6.319335 4.961467 4.306475 0.000000 41 H 4.130095 4.799328 4.301417 4.960388 2.480017 42 H 2.718874 6.914397 8.300116 10.221697 8.808203 43 H 3.393523 5.857117 7.487640 9.618957 8.991909 41 42 43 41 H 0.000000 42 H 6.454564 0.000000 43 H 6.636022 1.781855 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): 0.3449991 0.0570250 0.0542980 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 2809.4737162001 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-23567.chk" B after Tr= -0.002426 0.001374 -0.000752 Rot= 1.000000 -0.000024 -0.000000 0.000091 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 2305 2125. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2495 1730. Error on total polarization charges = 0.00968 SCF Done: E(RM06L) = -1754.61722631 A.U. after 10 cycles NFock= 10 Conv=0.76D-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 -0.000058005 0.000020888 0.000021182 2 9 0.000002280 -0.000013113 -0.000019561 3 9 -0.000026847 0.000007941 -0.000026034 4 8 -0.000005896 0.000022649 -0.000009469 5 1 0.000008884 0.000005756 0.000001595 6 7 -0.000018886 0.000031921 -0.000036508 7 7 -0.000029366 -0.000065476 -0.000036955 8 7 0.000025582 -0.000029447 0.000021289 9 7 0.000010553 0.000012585 -0.000002419 10 7 -0.000010039 0.000003073 0.000006074 11 6 0.000054310 0.000050887 -0.000061491 12 6 -0.000013024 0.000012815 0.000079801 13 6 -0.000020697 -0.000026654 0.000035955 14 6 -0.000012405 0.000000286 0.000017861 15 6 0.000018194 -0.000034380 0.000012290 16 6 0.000015031 0.000022749 0.000003560 17 6 -0.000009988 0.000028435 0.000006199 18 6 0.000004544 -0.000049972 0.000000873 19 6 0.000007254 0.000060321 0.000000528 20 6 0.000024377 -0.000006297 0.000015853 21 6 0.000007761 -0.000025225 -0.000027570 22 6 0.000026158 -0.000026338 0.000021504 23 6 0.000046831 -0.000001087 -0.000044711 24 6 -0.000035268 0.000010672 0.000032161 25 6 -0.000012258 0.000020207 -0.000004554 26 6 0.000016852 -0.000005041 -0.000023990 27 6 -0.000012470 0.000023289 0.000020266 28 6 -0.000001438 -0.000013278 -0.000018067 29 6 -0.000005197 0.000014492 0.000021845 30 6 -0.000004453 -0.000042851 -0.000026571 31 6 0.000009017 0.000008684 0.000002500 32 1 0.000008194 0.000001280 -0.000017592 33 1 -0.000000816 -0.000003590 0.000019268 34 1 -0.000011149 -0.000012624 0.000007910 35 1 -0.000006287 -0.000001394 -0.000007041 36 1 0.000002004 0.000004054 0.000008032 37 1 -0.000007715 -0.000005928 0.000003469 38 1 0.000004422 -0.000004834 -0.000001603 39 1 -0.000003799 0.000000213 0.000001065 40 1 -0.000003362 0.000002698 -0.000001058 41 1 -0.000001140 0.000011491 -0.000004710 42 1 0.000010817 -0.000007847 0.000002695 43 1 0.000007438 -0.000002012 0.000006131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079801 RMS 0.000022678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088513 RMS 0.000017222 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= -5.84D-07 DEPred=-5.67D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 8.44D-03 DXMaxT set to 3.80D-01 ITU= 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00408 0.00576 0.00976 0.01104 0.01187 Eigenvalues --- 0.01359 0.01535 0.01566 0.01681 0.01763 Eigenvalues --- 0.01793 0.01801 0.01826 0.02000 0.02044 Eigenvalues --- 0.02049 0.02120 0.02124 0.02132 0.02147 Eigenvalues --- 0.02170 0.02172 0.02182 0.02201 0.02207 Eigenvalues --- 0.02213 0.02214 0.02266 0.02292 0.02307 Eigenvalues --- 0.02356 0.02445 0.02476 0.02482 0.03677 Eigenvalues --- 0.04118 0.05148 0.05486 0.06929 0.07113 Eigenvalues --- 0.07874 0.08555 0.09295 0.12518 0.13588 Eigenvalues --- 0.15778 0.15894 0.15986 0.15999 0.16000 Eigenvalues --- 0.16002 0.16002 0.16008 0.16015 0.16103 Eigenvalues --- 0.16325 0.17352 0.20854 0.22048 0.22477 Eigenvalues --- 0.22730 0.22984 0.23303 0.23591 0.23642 Eigenvalues --- 0.23696 0.24004 0.24831 0.24917 0.24948 Eigenvalues --- 0.25000 0.25078 0.25365 0.25585 0.26098 Eigenvalues --- 0.26365 0.26461 0.28260 0.32685 0.32839 Eigenvalues --- 0.34211 0.34365 0.34833 0.34863 0.35051 Eigenvalues --- 0.35123 0.35143 0.35169 0.35274 0.35430 Eigenvalues --- 0.35588 0.35676 0.36130 0.37024 0.37392 Eigenvalues --- 0.40184 0.40907 0.41444 0.41779 0.42286 Eigenvalues --- 0.43394 0.44090 0.44343 0.45105 0.45423 Eigenvalues --- 0.45985 0.46335 0.46671 0.46745 0.48211 Eigenvalues --- 0.48734 0.49219 0.50751 0.51131 0.51630 Eigenvalues --- 0.53142 0.53362 0.53799 0.54990 0.55970 Eigenvalues --- 0.58841 0.65904 1.22379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-7.10282129D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.84276 -0.16675 -0.44174 -0.23016 -0.01167 RFO-DIIS coefs: 0.01134 -0.00378 Iteration 1 RMS(Cart)= 0.00259310 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 3.37623 -0.00002 0.00025 -0.00032 -0.00007 3.37615 R2 3.19227 -0.00004 0.00006 -0.00026 -0.00020 3.19207 R3 2.55253 0.00002 -0.00021 0.00021 0.00001 2.55254 R4 2.59542 -0.00003 -0.00013 0.00024 0.00011 2.59553 R5 1.82746 -0.00001 -0.00022 0.00010 -0.00012 1.82734 R6 2.67668 -0.00003 0.00057 -0.00045 0.00013 2.67680 R7 2.57143 0.00000 0.00010 -0.00006 0.00004 2.57147 R8 2.49897 0.00009 -0.00024 0.00035 0.00010 2.49907 R9 2.57345 0.00005 -0.00006 0.00013 0.00007 2.57352 R10 2.50386 0.00000 -0.00006 0.00006 0.00000 2.50387 R11 2.55164 -0.00005 0.00013 -0.00020 -0.00007 2.55157 R12 2.72694 0.00004 -0.00018 0.00025 0.00007 2.72701 R13 2.54015 0.00001 -0.00010 0.00014 0.00004 2.54019 R14 2.53741 0.00001 0.00016 -0.00014 0.00002 2.53743 R15 2.20883 0.00001 0.00004 -0.00001 0.00002 2.20885 R16 2.04353 0.00002 -0.00022 0.00020 -0.00001 2.04352 R17 2.04125 0.00001 -0.00020 0.00015 -0.00005 2.04120 R18 2.93075 0.00001 -0.00023 0.00024 0.00001 2.93076 R19 2.05662 -0.00000 -0.00016 0.00009 -0.00007 2.05655 R20 2.06504 0.00001 -0.00020 0.00014 -0.00006 2.06498 R21 2.94909 0.00000 -0.00015 -0.00011 -0.00025 2.94884 R22 2.79114 -0.00002 0.00008 -0.00009 -0.00001 2.79113 R23 2.63834 -0.00001 -0.00011 0.00007 -0.00004 2.63830 R24 2.63506 0.00004 0.00026 -0.00012 0.00014 2.63520 R25 2.62341 -0.00000 0.00005 -0.00003 0.00002 2.62342 R26 2.04692 0.00001 -0.00013 0.00012 -0.00001 2.04691 R27 2.63858 -0.00003 0.00028 -0.00030 -0.00002 2.63857 R28 2.60804 0.00003 -0.00016 0.00029 0.00013 2.60817 R29 2.05816 0.00001 -0.00016 0.00013 -0.00002 2.05814 R30 2.58749 0.00003 -0.00031 0.00029 -0.00002 2.58747 R31 2.60795 0.00001 0.00004 -0.00007 -0.00003 2.60792 R32 2.05032 0.00000 -0.00013 0.00011 -0.00002 2.05030 R33 2.65130 0.00001 -0.00019 0.00022 0.00003 2.65133 R34 2.04392 0.00001 -0.00017 0.00013 -0.00004 2.04388 R35 2.76910 -0.00002 0.00011 -0.00014 -0.00003 2.76906 R36 2.65092 -0.00001 0.00005 -0.00005 0.00000 2.65093 R37 2.65214 -0.00002 0.00009 -0.00013 -0.00004 2.65210 R38 2.61652 0.00002 -0.00004 0.00011 0.00007 2.61658 R39 2.05039 0.00001 -0.00019 0.00014 -0.00005 2.05034 R40 2.65209 -0.00001 0.00007 -0.00008 -0.00001 2.65208 R41 2.04911 0.00000 -0.00017 0.00011 -0.00006 2.04905 R42 2.65335 -0.00000 0.00007 -0.00004 0.00003 2.65339 R43 2.69213 0.00001 -0.00016 0.00013 -0.00003 2.69210 R44 2.61501 0.00002 -0.00009 0.00012 0.00003 2.61504 R45 2.04960 0.00000 -0.00015 0.00009 -0.00006 2.04954 R46 2.04920 0.00001 -0.00016 0.00013 -0.00002 2.04917 A1 1.54882 0.00000 -0.00002 0.00004 0.00002 1.54884 A2 1.89610 -0.00001 0.00015 -0.00013 0.00001 1.89611 A3 1.78261 0.00003 -0.00039 0.00045 0.00006 1.78268 A4 1.77491 0.00007 -0.00052 0.00069 0.00017 1.77508 A5 1.91585 -0.00003 0.00024 -0.00035 -0.00011 1.91573 A6 2.10563 0.00004 -0.00030 0.00043 0.00013 2.10575 A7 2.25398 -0.00001 0.00004 -0.00006 -0.00002 2.25396 A8 1.95283 -0.00001 0.00002 -0.00006 -0.00004 1.95279 A9 2.02174 -0.00007 0.00058 -0.00074 -0.00016 2.02158 A10 2.14698 0.00003 -0.00025 0.00031 0.00006 2.14704 A11 2.11441 0.00004 -0.00033 0.00044 0.00011 2.11452 A12 1.92954 -0.00001 0.00010 -0.00006 0.00004 1.92957 A13 2.21861 0.00002 0.00003 0.00012 0.00014 2.21875 A14 2.13504 -0.00001 -0.00012 -0.00006 -0.00018 2.13485 A15 1.94369 0.00002 -0.00030 0.00032 0.00002 1.94371 A16 1.88173 -0.00001 0.00010 -0.00018 -0.00009 1.88165 A17 1.91151 -0.00000 0.00023 -0.00010 0.00013 1.91164 A18 1.92809 0.00000 0.00017 -0.00007 0.00011 1.92819 A19 1.88660 -0.00000 -0.00008 0.00005 -0.00003 1.88657 A20 1.91222 -0.00000 -0.00012 -0.00002 -0.00014 1.91208 A21 1.81920 -0.00000 -0.00023 0.00017 -0.00007 1.81913 A22 1.94315 -0.00002 0.00022 -0.00032 -0.00010 1.94305 A23 1.95894 0.00000 -0.00023 -0.00011 -0.00034 1.95860 A24 1.89894 0.00002 0.00020 0.00018 0.00037 1.89932 A25 1.93134 -0.00001 0.00022 -0.00013 0.00009 1.93143 A26 1.91008 0.00001 -0.00015 0.00021 0.00006 1.91014 A27 2.08995 -0.00006 0.00036 -0.00029 0.00007 2.09002 A28 2.12161 0.00008 -0.00030 0.00046 0.00016 2.12177 A29 2.06529 -0.00002 -0.00009 -0.00011 -0.00020 2.06509 A30 2.07754 0.00002 0.00021 -0.00009 0.00011 2.07765 A31 2.12481 -0.00001 -0.00010 0.00008 -0.00002 2.12479 A32 2.07947 -0.00001 -0.00009 0.00002 -0.00008 2.07939 A33 2.06665 -0.00000 -0.00002 -0.00000 -0.00003 2.06662 A34 2.08693 0.00000 0.00019 -0.00011 0.00008 2.08701 A35 2.12898 -0.00000 -0.00018 0.00012 -0.00006 2.12892 A36 2.06260 0.00001 -0.00018 0.00031 0.00013 2.06273 A37 2.07034 -0.00001 -0.00002 -0.00017 -0.00020 2.07015 A38 2.14957 -0.00000 0.00020 -0.00014 0.00006 2.14963 A39 2.10035 -0.00002 0.00039 -0.00065 -0.00026 2.10009 A40 2.05472 0.00003 -0.00001 -0.00009 -0.00010 2.05462 A41 2.09709 -0.00004 0.00017 -0.00032 -0.00015 2.09695 A42 2.12969 0.00000 -0.00019 0.00045 0.00026 2.12995 A43 2.23313 -0.00000 0.00018 -0.00024 -0.00007 2.23306 A44 2.04278 0.00001 -0.00009 0.00010 0.00001 2.04279 A45 2.00703 -0.00000 -0.00009 0.00014 0.00005 2.00708 A46 1.96741 0.00001 -0.00006 0.00006 0.00000 1.96741 A47 2.18606 -0.00001 0.00007 -0.00013 -0.00006 2.18600 A48 2.12825 0.00001 -0.00001 0.00009 0.00007 2.12832 A49 1.95261 0.00001 0.00003 0.00003 0.00005 1.95266 A50 2.09812 -0.00000 0.00008 -0.00004 0.00005 2.09816 A51 2.23243 -0.00000 -0.00011 0.00000 -0.00011 2.23232 A52 2.00292 -0.00001 0.00004 -0.00008 -0.00004 2.00288 A53 2.09886 0.00001 0.00011 0.00003 0.00014 2.09900 A54 2.18138 0.00000 -0.00015 0.00005 -0.00010 2.18128 A55 2.11997 -0.00001 -0.00010 0.00003 -0.00008 2.11989 A56 2.08566 0.00000 0.00007 -0.00005 0.00001 2.08567 A57 2.07755 0.00001 0.00004 0.00003 0.00006 2.07762 A58 2.10715 -0.00001 -0.00001 -0.00003 -0.00004 2.10711 A59 2.10378 0.00000 0.00001 -0.00000 0.00000 2.10379 A60 2.07224 0.00001 -0.00000 0.00004 0.00004 2.07228 A61 2.09047 -0.00000 -0.00007 0.00004 -0.00003 2.09044 A62 2.10077 -0.00000 -0.00001 0.00001 -0.00000 2.10077 A63 2.09194 0.00000 0.00009 -0.00005 0.00003 2.09198 A64 2.09347 0.00000 0.00011 -0.00005 0.00006 2.09352 A65 2.09401 -0.00000 -0.00009 0.00004 -0.00005 2.09396 A66 2.09571 -0.00000 -0.00002 0.00001 -0.00001 2.09570 A67 2.09033 -0.00000 -0.00007 0.00002 -0.00005 2.09029 A68 2.09110 0.00000 0.00009 -0.00005 0.00004 2.09113 A69 2.10175 0.00000 -0.00002 0.00003 0.00001 2.10176 A70 2.10740 -0.00000 0.00000 -0.00001 -0.00001 2.10739 A71 2.07625 0.00001 0.00000 0.00004 0.00004 2.07629 A72 2.09954 -0.00001 -0.00000 -0.00003 -0.00003 2.09950 A73 3.14168 -0.00000 -0.00013 0.00002 -0.00011 3.14157 A74 3.14189 -0.00001 0.00011 -0.00049 -0.00038 3.14151 D1 -0.01411 -0.00002 -0.00004 -0.00055 -0.00060 -0.01471 D2 3.06996 -0.00001 -0.00000 -0.00024 -0.00024 3.06972 D3 0.00489 0.00003 -0.00018 0.00075 0.00056 0.00546 D4 3.13823 0.00000 -0.00032 -0.00002 -0.00035 3.13789 D5 -2.98261 -0.00001 0.00178 -0.00066 0.00112 -2.98149 D6 -0.93830 0.00000 0.00199 -0.00051 0.00147 -0.93682 D7 1.20973 0.00000 0.00178 -0.00055 0.00123 1.21096 D8 0.00348 -0.00002 0.00010 -0.00045 -0.00035 0.00313 D9 3.13442 -0.00000 0.00020 -0.00015 0.00005 3.13447 D10 -0.01182 0.00001 -0.00003 0.00017 0.00014 -0.01168 D11 3.13366 0.00001 0.00012 0.00009 0.00021 3.13386 D12 -0.01305 -0.00001 0.00010 -0.00038 -0.00028 -0.01333 D13 -3.03306 -0.00001 0.00028 -0.00053 -0.00026 -3.03331 D14 0.00593 0.00002 -0.00013 0.00052 0.00040 0.00633 D15 -3.12523 0.00000 -0.00022 0.00023 0.00001 -3.12522 D16 0.01655 0.00000 -0.00004 0.00013 0.00009 0.01664 D17 -3.12871 0.00000 -0.00018 0.00021 0.00003 -3.12868 D18 3.02318 0.00000 -0.00027 0.00034 0.00007 3.02326 D19 -0.12207 0.00000 -0.00040 0.00041 0.00001 -0.12206 D20 1.72661 -0.00000 -0.00013 0.00010 -0.00003 1.72658 D21 -0.39125 -0.00001 -0.00022 0.00011 -0.00011 -0.39136 D22 -2.47079 0.00000 -0.00027 0.00030 0.00003 -2.47076 D23 -1.26728 0.00000 0.00007 -0.00007 0.00000 -1.26728 D24 2.89805 -0.00000 -0.00002 -0.00006 -0.00008 2.89797 D25 0.81851 0.00001 -0.00007 0.00013 0.00006 0.81857 D26 0.01961 0.00002 0.00027 0.00019 0.00046 0.02007 D27 -3.06664 0.00001 0.00023 -0.00010 0.00012 -3.06651 D28 -0.01617 0.00000 -0.00042 0.00040 -0.00002 -0.01620 D29 3.13107 -0.00000 -0.00017 0.00017 -0.00000 3.13107 D30 1.18756 -0.00000 0.00035 0.00006 0.00041 1.18797 D31 -0.88713 0.00002 0.00012 0.00026 0.00038 -0.88675 D32 -2.98625 -0.00001 0.00005 -0.00004 0.00001 -2.98624 D33 -3.00503 -0.00000 0.00039 -0.00000 0.00039 -3.00464 D34 1.20347 0.00002 0.00016 0.00019 0.00036 1.20383 D35 -0.89565 -0.00001 0.00009 -0.00010 -0.00001 -0.89566 D36 -0.91297 -0.00001 0.00029 -0.00003 0.00026 -0.91271 D37 -2.98766 0.00001 0.00007 0.00016 0.00023 -2.98743 D38 1.19641 -0.00001 -0.00001 -0.00013 -0.00014 1.19627 D39 -0.08412 0.00000 0.00018 -0.00009 0.00009 -0.08403 D40 -3.10297 -0.00000 0.00055 -0.00068 -0.00014 -3.10310 D41 1.91110 -0.00000 0.00013 0.00004 0.00017 1.91127 D42 -1.10775 -0.00001 0.00050 -0.00055 -0.00006 -1.10780 D43 -2.25987 0.00001 0.00043 0.00012 0.00055 -2.25932 D44 1.00447 0.00000 0.00080 -0.00048 0.00032 1.00479 D45 0.20884 0.00000 -0.00000 -0.00033 -0.00033 0.20851 D46 -2.95797 -0.00000 -0.00010 -0.00044 -0.00054 -2.95851 D47 -1.81536 0.00001 0.00029 -0.00039 -0.00009 -1.81546 D48 1.30101 0.00001 0.00019 -0.00050 -0.00030 1.30071 D49 2.37537 -0.00002 0.00001 -0.00066 -0.00065 2.37472 D50 -0.79144 -0.00002 -0.00009 -0.00077 -0.00086 -0.79231 D51 -3.04039 -0.00001 -0.00023 -0.00009 -0.00032 -3.04070 D52 0.04448 -0.00000 0.00005 0.00002 0.00006 0.04454 D53 -0.01760 0.00000 -0.00060 0.00052 -0.00007 -0.01767 D54 3.06727 0.00001 -0.00032 0.00063 0.00031 3.06757 D55 -0.01065 -0.00001 0.00082 -0.00057 0.00025 -0.01039 D56 3.06872 0.00000 0.00040 0.00011 0.00051 3.06923 D57 -3.03117 -0.00001 0.00115 -0.00114 0.00001 -3.03116 D58 0.04819 -0.00000 0.00073 -0.00047 0.00027 0.04846 D59 -3.13952 -0.00001 0.00050 -0.00053 -0.00003 -3.13955 D60 -0.03635 -0.00000 -0.00007 -0.00009 -0.00016 -0.03651 D61 0.05731 -0.00001 0.00023 -0.00063 -0.00040 0.05691 D62 -3.12271 -0.00001 -0.00034 -0.00019 -0.00053 -3.12324 D63 -3.12027 0.00000 0.00004 0.00004 0.00008 -3.12019 D64 0.05942 0.00001 0.00014 0.00015 0.00030 0.05972 D65 0.06018 -0.00000 0.00062 -0.00041 0.00021 0.06040 D66 -3.04331 0.00000 0.00072 -0.00029 0.00043 -3.04288 D67 -0.02948 0.00000 -0.00050 0.00047 -0.00003 -0.02950 D68 3.07216 0.00000 -0.00061 0.00035 -0.00026 3.07190 D69 3.05357 0.00001 -0.00061 0.00065 0.00004 3.05361 D70 -0.02432 -0.00000 -0.00018 -0.00004 -0.00022 -0.02454 D71 0.03458 -0.00001 -0.00033 -0.00035 -0.00068 0.03390 D72 3.11365 -0.00000 -0.00029 -0.00001 -0.00030 3.11335 D73 -3.08223 -0.00001 -0.00023 -0.00024 -0.00047 -3.08270 D74 -0.00316 0.00000 -0.00019 0.00010 -0.00009 -0.00325 D75 0.00520 -0.00002 0.00039 -0.00083 -0.00044 0.00476 D76 3.14083 -0.00002 0.00013 -0.00059 -0.00047 3.14037 D77 -3.12735 0.00000 0.00054 0.00001 0.00055 -3.12680 D78 0.00828 0.00001 0.00028 0.00025 0.00053 0.00881 D79 -3.09480 0.00003 0.00372 0.00100 0.00473 -3.09007 D80 0.04403 0.00002 0.00358 0.00100 0.00458 0.04860 D81 0.05307 0.00002 0.00400 0.00075 0.00475 0.05782 D82 -3.09130 0.00002 0.00385 0.00075 0.00460 -3.08669 D83 3.14037 -0.00000 -0.00005 -0.00001 -0.00006 3.14031 D84 0.00375 0.00000 0.00026 0.00004 0.00030 0.00405 D85 0.00153 0.00000 0.00009 -0.00000 0.00009 0.00162 D86 -3.13509 0.00000 0.00041 0.00004 0.00045 -3.13464 D87 -3.14049 0.00000 0.00004 -0.00000 0.00004 -3.14045 D88 0.00141 0.00000 0.00007 0.00003 0.00010 0.00151 D89 -0.00160 -0.00000 -0.00010 -0.00000 -0.00011 -0.00171 D90 3.14030 -0.00000 -0.00007 0.00003 -0.00004 3.14026 D91 -0.00058 -0.00000 -0.00004 -0.00000 -0.00004 -0.00062 D92 -3.14036 0.00000 0.00005 0.00003 0.00008 -3.14029 D93 3.13613 -0.00000 -0.00034 -0.00005 -0.00039 3.13574 D94 -0.00365 -0.00000 -0.00026 -0.00002 -0.00028 -0.00393 D95 -0.00033 0.00000 -0.00001 0.00002 0.00001 -0.00032 D96 -3.14066 0.00000 0.00005 0.00003 0.00008 -3.14057 D97 3.13947 -0.00000 -0.00010 -0.00001 -0.00011 3.13935 D98 -0.00086 0.00000 -0.00004 0.00001 -0.00003 -0.00090 D99 0.00026 -0.00000 0.00001 -0.00003 -0.00002 0.00024 D100 -3.14121 -0.00000 -0.00002 -0.00005 -0.00007 -3.14128 D101 3.14059 -0.00000 -0.00006 -0.00004 -0.00010 3.14049 D102 -0.00089 -0.00000 -0.00008 -0.00007 -0.00015 -0.00103 D103 0.00072 0.00000 0.00005 0.00002 0.00007 0.00079 D104 -3.14119 0.00000 0.00002 -0.00001 0.00001 -3.14118 D105 -3.14099 0.00000 0.00008 0.00004 0.00012 -3.14087 D106 0.00028 0.00000 0.00005 0.00001 0.00006 0.00034 Item Value Threshold Converged? Maximum Force 0.000089 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.015463 0.000006 NO RMS Displacement 0.002593 0.000004 NO Predicted change in Energy=-3.549890D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177514 5.357625 7.775230 2 9 0 0.038379 7.365378 1.071610 3 9 0 2.828305 10.167863 4.824051 4 8 0 2.570533 5.935749 5.052964 5 1 0 1.621117 5.752307 5.048130 6 7 0 4.946760 6.169539 1.651685 7 7 0 4.798778 8.215998 2.635761 8 7 0 4.641791 7.223445 3.554907 9 7 0 1.772980 7.738311 8.786616 10 7 0 0.082040 9.097271 16.079405 11 6 0 4.981710 7.523563 1.521012 12 6 0 4.721253 6.020801 2.946253 13 6 0 4.280105 7.532811 4.917233 14 6 0 2.760632 7.335566 5.157142 15 6 0 1.972462 8.099476 4.047974 16 6 0 1.290977 7.381742 3.063285 17 6 0 0.696466 8.072281 2.015922 18 6 0 0.722668 9.466237 1.939971 19 6 0 1.425032 10.158630 2.905468 20 6 0 2.045159 9.486590 3.924583 21 6 0 2.370683 7.854998 6.483666 22 6 0 2.087149 7.135740 7.626827 23 6 0 1.807666 5.513031 9.416072 24 6 0 1.626656 6.854112 9.786496 25 6 0 1.295765 7.315112 11.137484 26 6 0 1.197156 6.419822 12.212941 27 6 0 0.885011 6.872242 13.483806 28 6 0 0.665013 8.241070 13.701766 29 6 0 0.762381 9.145717 12.632345 30 6 0 1.075067 8.682016 11.366577 31 6 0 0.344824 8.711403 15.007810 32 1 0 5.156351 8.020041 0.576343 33 1 0 4.612490 5.091832 3.486554 34 1 0 1.257886 6.299076 3.067384 35 1 0 0.160286 9.955953 1.146191 36 1 0 2.316914 8.932897 6.595038 37 1 0 1.727902 4.634348 10.041659 38 1 0 1.369276 5.358885 12.064625 39 1 0 0.811496 6.175171 14.311098 40 1 0 0.592208 10.203115 12.803351 41 1 0 1.152841 9.373140 10.534609 42 1 0 4.565330 8.564990 5.111162 43 1 0 4.819983 6.870102 5.597993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317478 0.000000 3 F 5.680789 5.451461 0.000000 4 O 2.810591 4.930195 4.246132 0.000000 5 H 2.811125 4.573813 4.583083 0.966988 0.000000 6 N 6.769470 5.085148 5.526152 4.155696 4.771774 7 N 6.438591 5.082472 3.532868 4.000934 4.689011 8 N 5.231163 5.232429 3.683620 2.862245 3.676743 9 N 2.618056 7.916390 4.766377 4.222023 4.235983 10 N 9.345335 15.107457 11.634910 11.737556 11.629556 11 C 7.188187 4.966237 4.747583 4.561755 5.183772 12 C 5.498129 5.220295 4.930263 3.011820 3.755106 13 C 4.161787 5.727922 3.009967 2.343430 3.202741 14 C 3.332665 4.909493 2.852619 1.416502 1.953737 15 C 4.631655 3.624682 2.369174 2.459555 2.575453 16 C 5.204366 2.352878 3.636777 2.772541 2.589143 17 C 6.537008 1.350746 4.101438 4.159389 3.928300 18 C 7.283372 2.374007 3.639218 5.056646 4.925560 19 C 6.879713 3.617748 2.377020 4.874078 4.903584 20 C 5.647420 4.082421 1.373497 3.762677 3.922632 21 C 2.818212 5.913520 2.883242 2.402159 2.654039 22 C 1.786584 6.871759 4.195073 2.880697 2.963233 23 C 1.689171 8.728780 6.617841 4.449423 4.378466 24 C 2.566731 8.873176 6.086934 4.913311 4.864783 25 C 3.989234 10.144228 7.095513 6.367814 6.295113 26 C 4.667189 11.241267 8.444178 7.306557 7.208317 27 C 6.045865 12.450806 9.467252 8.648532 8.541472 28 C 6.762081 12.675975 9.338425 9.151354 9.055026 29 C 6.320111 11.719401 8.141392 8.427356 8.353022 30 C 5.016446 10.430465 6.934423 7.045574 6.985995 31 C 8.180269 14.004405 10.582906 10.571518 10.468065 32 H 8.233219 5.183389 5.298676 5.574125 6.134932 33 H 4.938876 5.650085 5.544214 2.708399 3.438468 34 H 4.888339 2.570469 4.529858 2.407816 2.086684 35 H 8.316128 2.594514 4.548614 6.101984 5.918598 36 H 3.767606 6.177143 2.218796 3.380120 3.604610 37 H 2.421153 9.527580 7.684667 5.224055 5.118258 38 H 4.364879 11.253607 8.813679 7.137169 7.032027 39 H 6.726958 13.315342 10.488716 9.426801 9.307893 40 H 7.160585 12.082765 8.286772 9.066018 9.000655 41 H 4.978804 9.737632 6.004102 6.623741 6.590233 42 H 4.804801 6.184685 2.380943 3.300834 4.072290 43 H 3.743072 6.602816 3.929503 2.496016 3.432865 6 7 8 9 10 6 N 0.000000 7 N 2.275587 0.000000 8 N 2.196810 1.361849 0.000000 9 N 7.964996 6.871437 5.988818 0.000000 10 N 15.504716 14.274306 13.459778 7.608602 0.000000 11 C 1.360764 1.324989 2.083829 7.945506 15.441183 12 C 1.322453 2.218401 1.350231 6.764021 14.264173 13 C 3.600936 2.437391 1.443072 4.615196 12.027692 14 C 4.292669 3.359548 2.473558 3.782953 11.383070 15 C 4.279405 3.161642 2.852344 4.756570 12.219845 16 C 4.102048 3.630899 3.390384 5.754649 13.184231 17 C 4.670985 4.151363 4.319096 6.863870 14.114166 18 C 5.366030 4.319941 4.795587 7.139008 14.158748 19 C 5.466936 3.902399 4.402797 6.369216 13.284680 20 C 4.958647 3.295130 3.464244 5.173966 12.318486 21 C 5.729310 4.564245 3.759578 2.382108 9.942803 22 C 6.694270 5.781922 4.807747 1.344211 8.905848 23 C 8.400631 7.888307 6.731347 2.312854 7.760450 24 C 8.812881 7.940409 6.932543 1.342751 6.856989 25 C 10.228513 9.239155 8.288533 2.435860 5.391827 26 C 11.209920 10.388470 9.352694 3.716139 4.833400 27 C 12.529593 11.610484 10.621666 4.858206 3.511787 28 C 12.954885 11.812921 10.945734 5.063503 2.593474 29 C 12.121945 10.820746 10.057079 4.218025 3.513892 30 C 10.755541 9.503175 8.710404 2.834406 4.834179 31 C 14.353569 13.158675 12.322619 6.456763 1.168874 32 H 2.150500 2.099396 3.125889 8.884546 16.347905 33 H 2.154050 3.243295 2.132910 6.569423 13.969553 34 H 3.953325 4.049544 3.541603 5.919994 13.361332 35 H 6.123952 5.173187 5.775154 8.117562 14.958086 36 H 6.244115 4.727522 4.191620 2.554587 9.745507 37 H 9.116442 8.780992 7.567835 3.348396 7.686411 38 H 11.040148 10.432068 9.305979 4.070625 5.634799 39 H 13.317701 12.505074 11.465849 5.821320 3.492518 40 H 12.632953 11.181402 10.526694 4.858358 3.495096 41 H 10.176602 8.776311 8.093838 2.472391 5.653979 42 H 4.225122 2.510757 2.056093 4.689304 11.861095 43 H 4.010014 3.253721 2.081059 4.495034 11.716159 11 12 13 14 15 11 C 0.000000 12 C 2.087449 0.000000 13 C 3.467946 2.523003 0.000000 14 C 4.264970 3.234296 1.550890 0.000000 15 C 3.971497 3.618084 2.530205 1.560457 0.000000 16 C 4.002528 3.692242 3.520630 2.558566 1.396130 17 C 4.348487 4.612266 4.642316 3.830248 2.399613 18 C 4.699887 5.373296 5.025692 4.363857 2.806011 19 C 4.637914 5.290403 4.369618 3.850137 2.417667 20 C 4.272465 4.486680 3.130110 2.580312 1.394488 21 C 5.617406 4.626310 2.490665 1.477002 2.480110 22 C 6.768299 5.485377 3.508365 2.567655 3.708117 23 C 8.743498 7.113745 5.516522 4.729509 5.960984 24 C 8.945545 7.553798 5.586694 4.790471 5.882274 25 C 10.300785 8.972484 6.902551 6.157170 7.164796 26 C 11.395545 9.922196 7.998167 7.284733 8.371919 27 C 12.661580 11.246410 9.238463 8.547863 9.577243 28 C 12.942931 11.707422 9.525678 8.844329 9.742955 29 C 11.995659 10.920537 8.631269 7.946591 8.732144 30 C 10.655469 9.553982 7.292940 6.573517 7.396392 31 C 14.311023 13.110058 10.894736 10.235463 11.096921 32 H 1.081384 3.130934 4.455169 5.214566 4.711230 33 H 3.148491 1.080157 2.848807 3.354786 4.041147 34 H 4.213965 3.476639 3.752047 2.774824 2.171087 35 H 5.413237 6.287135 6.088126 5.451235 3.892407 36 H 5.901957 5.251169 2.937582 2.194515 2.701994 37 H 9.567458 7.824780 6.416742 5.676408 6.927567 38 H 11.353558 9.737484 8.017737 7.318228 8.493608 39 H 13.520176 12.019556 10.105402 9.430830 10.506308 40 H 12.399149 11.476199 9.106150 8.449225 9.109721 41 H 9.966248 9.030774 6.687414 5.971085 6.661114 42 H 3.761265 3.344254 1.088281 2.184155 2.840781 43 H 4.132184 2.786178 1.092743 2.156834 3.467319 16 17 18 19 20 16 C 0.000000 17 C 1.388256 0.000000 18 C 2.435144 1.396269 0.000000 19 C 2.784598 2.382216 1.380185 0.000000 20 C 2.396041 2.731709 2.384970 1.369229 0.000000 21 C 3.617838 4.776082 5.094822 4.359413 3.052371 22 C 4.639001 5.856054 6.295503 5.645130 4.385758 23 C 6.642059 7.908650 8.526262 8.007244 6.782480 24 C 6.752233 7.920291 8.319156 7.636036 6.439497 25 C 8.074476 9.172533 9.463088 8.710246 7.569865 26 C 9.200560 10.342171 10.725656 10.032929 8.878123 27 C 10.440866 11.532043 11.832806 11.090230 9.977952 28 C 10.691471 11.687105 11.825573 10.991575 9.952358 29 C 9.744636 10.670756 10.697251 9.801899 8.808339 30 C 8.407258 9.378158 9.465732 8.596117 7.547960 31 C 12.055492 13.012351 13.095074 12.236339 11.239661 32 H 4.640412 4.686758 4.858859 4.890923 4.800104 33 H 4.056513 5.136252 6.054589 6.014150 5.108519 34 H 1.083180 2.136591 3.404178 3.866564 3.393352 35 H 3.402980 2.142928 1.089120 2.176171 3.390061 36 H 3.991480 4.933033 4.949315 3.988834 2.740758 37 H 7.512442 8.791797 9.486569 9.029653 7.814316 38 H 9.226170 10.430322 10.945185 10.340736 9.151779 39 H 11.322501 12.441206 12.801711 12.096808 10.971195 40 H 10.164513 10.996361 10.889125 9.932958 9.025353 41 H 7.733398 8.629516 8.605901 7.674300 6.670948 42 H 4.039216 4.979094 5.063077 4.155267 2.934038 43 H 4.374975 5.592840 6.075281 5.439651 4.164848 21 22 23 24 25 21 C 0.000000 22 C 1.380051 0.000000 23 C 3.794839 2.431603 0.000000 24 C 3.530444 2.226104 1.403025 0.000000 25 C 4.806760 3.603217 2.544170 1.465325 0.000000 26 C 6.021751 4.726210 3.002911 2.502142 1.402810 27 C 7.223226 5.984879 4.386937 3.771004 2.422825 28 C 7.426932 6.336332 5.207210 4.263537 2.798355 29 C 6.485278 5.554297 4.963209 3.754634 2.422854 30 C 5.119120 4.171451 3.792577 2.478334 1.403430 31 C 8.803326 7.745793 6.605833 5.688123 4.222954 32 H 6.533273 7.740241 9.779550 9.932022 11.266710 33 H 4.652254 5.262772 6.572946 7.190974 8.630201 34 H 3.915380 4.709162 6.420744 6.752076 8.133897 35 H 6.147236 7.325644 9.531230 9.296588 10.396600 36 H 1.084970 2.084983 4.462404 3.870815 4.928873 37 H 4.842011 3.495344 1.081575 2.236674 2.928151 38 H 6.195200 4.833902 2.689012 2.737119 2.166060 39 H 8.156076 6.872369 5.039055 4.647308 3.406730 40 H 6.972449 6.200003 5.911674 4.624643 3.407443 41 H 4.494222 3.786038 4.071900 2.670146 2.149271 42 H 2.684088 3.809555 5.954109 5.781147 6.969133 43 H 2.784512 3.413959 5.049101 5.266987 6.580585 26 27 28 29 30 26 C 0.000000 27 C 1.384636 0.000000 28 C 2.411787 1.403422 0.000000 29 C 2.792030 2.430784 1.404112 0.000000 30 C 2.418420 2.791785 2.411573 1.383821 0.000000 31 C 3.713368 2.448857 1.424600 2.450677 3.713852 32 H 12.395417 13.644208 13.874354 12.881044 11.555269 33 H 9.464560 10.817071 11.395211 10.719273 9.354012 34 H 9.146556 10.438841 10.826491 9.991865 8.636459 35 H 11.664145 12.737789 12.682194 11.530427 10.340021 36 H 6.255417 7.331561 7.328915 6.237863 4.936873 37 H 2.860782 4.191302 5.247338 5.291156 4.308737 38 H 1.084993 2.130455 3.388687 3.876947 3.408376 39 H 2.147289 1.084308 2.158861 3.412444 3.876074 40 H 3.876577 3.412252 2.159183 1.084570 2.147374 41 H 3.397182 3.876079 3.398594 2.145850 1.084376 42 H 8.147491 9.301146 9.440121 8.447950 7.164206 43 H 7.555473 8.813062 9.209477 8.433543 7.112242 31 32 33 34 35 31 C 0.000000 32 H 15.228133 0.000000 33 H 12.808341 4.164076 0.000000 34 H 12.215841 4.936096 3.589779 0.000000 35 H 13.918601 5.388242 6.997078 4.274162 0.000000 36 H 8.643665 6.717172 5.448497 4.528012 5.948750 37 H 6.572513 10.621177 7.176318 7.185593 10.483618 38 H 4.577249 12.385650 9.174588 9.046917 11.908270 39 H 2.671266 14.523251 11.523538 11.253254 13.712519 40 H 2.673209 13.232420 11.361804 10.510647 11.667778 41 H 4.593508 10.817858 8.942810 8.075912 9.458713 42 H 10.760007 4.605525 3.834632 4.500065 6.087708 43 H 10.581214 5.162604 2.768298 4.406653 7.145194 36 37 38 39 40 36 H 0.000000 37 H 5.541088 0.000000 38 H 6.602118 2.178522 0.000000 39 H 8.331202 4.630556 2.454400 0.000000 40 H 6.567436 6.318854 4.961463 4.306475 0.000000 41 H 4.131477 4.798942 4.301399 4.960382 2.479991 42 H 2.718936 6.914532 8.297260 10.219654 8.811295 43 H 3.393313 5.857109 7.483882 9.616085 8.994456 41 42 43 41 H 0.000000 42 H 6.458480 0.000000 43 H 6.639526 1.781712 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): 0.3449716 0.0570245 0.0542979 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 2809.4474017895 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-23567.chk" B after Tr= -0.004478 0.002212 -0.001091 Rot= 1.000000 -0.000033 0.000007 0.000158 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3378. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2346 1525. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1528. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2560 372. Error on total polarization charges = 0.00968 SCF Done: E(RM06L) = -1754.61722666 A.U. after 11 cycles NFock= 11 Conv=0.32D-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 0.000005881 0.000003307 0.000004719 2 9 -0.000000208 -0.000003383 -0.000014953 3 9 -0.000031861 -0.000030318 -0.000026625 4 8 0.000069332 0.000036134 -0.000045879 5 1 -0.000051972 -0.000002933 0.000006092 6 7 0.000011161 0.000004644 0.000000164 7 7 0.000009649 0.000007456 0.000007296 8 7 0.000013481 -0.000007330 -0.000038865 9 7 0.000009918 0.000010259 0.000013699 10 7 0.000010398 -0.000001407 -0.000019332 11 6 -0.000022856 -0.000013237 0.000028959 12 6 -0.000001583 0.000013021 0.000021323 13 6 -0.000046199 0.000003346 -0.000007223 14 6 -0.000019580 -0.000077850 0.000044456 15 6 0.000009247 0.000060620 -0.000033631 16 6 -0.000003357 -0.000008299 -0.000003661 17 6 0.000006845 0.000033686 0.000034336 18 6 0.000006812 -0.000040203 0.000007943 19 6 -0.000022880 0.000004489 -0.000046878 20 6 0.000064900 -0.000008932 0.000088044 21 6 0.000027137 0.000007674 -0.000023294 22 6 -0.000020808 -0.000021889 0.000019070 23 6 -0.000011755 0.000008951 -0.000014871 24 6 0.000004492 0.000011316 0.000010180 25 6 -0.000001464 0.000009669 -0.000011542 26 6 -0.000001789 0.000030253 0.000004510 27 6 -0.000000860 0.000027543 -0.000031751 28 6 0.000010379 0.000003388 -0.000024145 29 6 0.000003284 -0.000029499 0.000009736 30 6 -0.000010387 -0.000026128 -0.000000877 31 6 -0.000028285 0.000012983 0.000039451 32 1 0.000007780 0.000005171 -0.000015743 33 1 -0.000004892 -0.000032104 0.000009781 34 1 -0.000001216 -0.000019595 -0.000009027 35 1 -0.000001292 0.000017079 -0.000015981 36 1 0.000001571 0.000023629 0.000008086 37 1 -0.000006181 -0.000015780 0.000015836 38 1 0.000004941 -0.000028555 -0.000008111 39 1 -0.000004322 -0.000012553 0.000018647 40 1 -0.000005633 0.000024066 0.000004802 41 1 0.000001089 0.000015931 -0.000014074 42 1 0.000001891 0.000029296 0.000007931 43 1 0.000019193 -0.000023916 0.000001403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088044 RMS 0.000023756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052714 RMS 0.000013301 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= -3.51D-07 DEPred=-3.55D-07 R= 9.89D-01 Trust test= 9.89D-01 RLast= 1.01D-02 DXMaxT set to 3.80D-01 ITU= 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00245 0.00575 0.00972 0.01106 0.01186 Eigenvalues --- 0.01358 0.01529 0.01565 0.01681 0.01773 Eigenvalues --- 0.01800 0.01810 0.01827 0.02003 0.02044 Eigenvalues --- 0.02049 0.02121 0.02126 0.02132 0.02158 Eigenvalues --- 0.02170 0.02172 0.02184 0.02202 0.02207 Eigenvalues --- 0.02213 0.02237 0.02281 0.02303 0.02314 Eigenvalues --- 0.02365 0.02446 0.02478 0.02482 0.03660 Eigenvalues --- 0.04392 0.05206 0.05501 0.07043 0.07222 Eigenvalues --- 0.08225 0.08564 0.09296 0.12588 0.13744 Eigenvalues --- 0.15802 0.15915 0.15995 0.15999 0.16001 Eigenvalues --- 0.16002 0.16004 0.16008 0.16087 0.16120 Eigenvalues --- 0.16339 0.17467 0.20685 0.22042 0.22347 Eigenvalues --- 0.22707 0.22991 0.23437 0.23621 0.23667 Eigenvalues --- 0.23977 0.24024 0.24799 0.24919 0.24970 Eigenvalues --- 0.25001 0.25175 0.25440 0.25958 0.26097 Eigenvalues --- 0.26429 0.26585 0.28257 0.32713 0.34185 Eigenvalues --- 0.34304 0.34452 0.34836 0.34989 0.35052 Eigenvalues --- 0.35141 0.35169 0.35256 0.35412 0.35466 Eigenvalues --- 0.35602 0.36135 0.36200 0.37293 0.38135 Eigenvalues --- 0.40152 0.41301 0.41448 0.42123 0.42287 Eigenvalues --- 0.43414 0.44123 0.44831 0.45152 0.45742 Eigenvalues --- 0.46024 0.46539 0.46702 0.46961 0.48533 Eigenvalues --- 0.48731 0.49318 0.50923 0.51257 0.52621 Eigenvalues --- 0.53198 0.53798 0.54751 0.55989 0.57490 Eigenvalues --- 0.58748 0.65660 1.22644 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.56635768D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26919 0.05523 -0.19354 -0.07363 -0.03530 RFO-DIIS coefs: -0.01428 -0.00823 0.00056 Iteration 1 RMS(Cart)= 0.00161209 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000177 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 3.37615 -0.00000 0.00004 -0.00004 0.00000 3.37616 R2 3.19207 0.00000 -0.00004 -0.00001 -0.00005 3.19202 R3 2.55254 0.00001 -0.00006 0.00005 -0.00000 2.55254 R4 2.59553 -0.00005 0.00003 -0.00006 -0.00003 2.59551 R5 1.82734 0.00005 -0.00007 0.00009 0.00002 1.82736 R6 2.67680 -0.00003 0.00018 -0.00014 0.00004 2.67684 R7 2.57147 0.00000 0.00003 -0.00001 0.00002 2.57149 R8 2.49907 0.00000 -0.00002 0.00003 0.00002 2.49909 R9 2.57352 -0.00001 0.00002 -0.00001 0.00001 2.57353 R10 2.50387 -0.00001 -0.00001 -0.00000 -0.00001 2.50385 R11 2.55157 -0.00001 0.00001 -0.00003 -0.00002 2.55155 R12 2.72701 -0.00000 -0.00002 0.00002 0.00000 2.72701 R13 2.54019 0.00000 -0.00001 0.00001 0.00001 2.54020 R14 2.53743 -0.00002 0.00003 -0.00005 -0.00002 2.53742 R15 2.20885 -0.00002 0.00001 -0.00002 -0.00000 2.20885 R16 2.04352 0.00002 -0.00004 0.00006 0.00002 2.04354 R17 2.04120 0.00003 -0.00005 0.00009 0.00003 2.04123 R18 2.93076 -0.00002 -0.00003 -0.00004 -0.00008 2.93068 R19 2.05655 0.00003 -0.00005 0.00009 0.00003 2.05659 R20 2.06498 0.00002 -0.00006 0.00007 0.00001 2.06500 R21 2.94884 0.00001 -0.00015 0.00007 -0.00008 2.94876 R22 2.79113 0.00001 0.00002 0.00002 0.00004 2.79117 R23 2.63830 0.00002 -0.00004 0.00004 0.00001 2.63831 R24 2.63520 -0.00003 0.00010 -0.00007 0.00002 2.63522 R25 2.62342 -0.00000 0.00002 -0.00002 0.00000 2.62343 R26 2.04691 0.00002 -0.00003 0.00006 0.00003 2.04694 R27 2.63857 -0.00002 0.00006 -0.00008 -0.00002 2.63854 R28 2.60817 -0.00001 -0.00000 0.00002 0.00002 2.60819 R29 2.05814 0.00002 -0.00004 0.00006 0.00003 2.05816 R30 2.58747 0.00004 -0.00009 0.00012 0.00003 2.58749 R31 2.60792 0.00002 -0.00002 0.00003 0.00002 2.60794 R32 2.05030 0.00002 -0.00003 0.00006 0.00003 2.05032 R33 2.65133 0.00001 -0.00003 0.00004 0.00001 2.65134 R34 2.04388 0.00002 -0.00005 0.00007 0.00002 2.04390 R35 2.76906 -0.00002 0.00001 -0.00006 -0.00005 2.76901 R36 2.65093 -0.00001 0.00001 -0.00002 -0.00002 2.65091 R37 2.65210 -0.00001 0.00001 -0.00002 -0.00002 2.65208 R38 2.61658 -0.00000 0.00001 -0.00000 0.00001 2.61659 R39 2.05034 0.00003 -0.00005 0.00009 0.00004 2.05038 R40 2.65208 -0.00000 0.00001 -0.00001 -0.00000 2.65208 R41 2.04905 0.00002 -0.00005 0.00007 0.00002 2.04906 R42 2.65339 -0.00001 0.00003 -0.00003 -0.00001 2.65338 R43 2.69210 0.00003 -0.00004 0.00006 0.00002 2.69213 R44 2.61504 0.00001 -0.00001 0.00003 0.00001 2.61506 R45 2.04954 0.00002 -0.00005 0.00006 0.00002 2.04956 R46 2.04917 0.00002 -0.00004 0.00006 0.00002 2.04919 A1 1.54884 -0.00000 -0.00001 0.00000 -0.00001 1.54884 A2 1.89611 -0.00001 0.00002 -0.00007 -0.00005 1.89606 A3 1.78268 0.00000 -0.00003 0.00005 0.00002 1.78270 A4 1.77508 -0.00001 -0.00001 -0.00000 -0.00001 1.77507 A5 1.91573 0.00002 -0.00002 0.00006 0.00004 1.91577 A6 2.10575 -0.00000 -0.00001 0.00002 0.00000 2.10576 A7 2.25396 -0.00002 0.00003 -0.00008 -0.00005 2.25391 A8 1.95279 -0.00000 -0.00001 -0.00001 -0.00003 1.95276 A9 2.02158 0.00001 0.00002 -0.00003 -0.00001 2.02157 A10 2.14704 -0.00000 -0.00001 0.00001 -0.00000 2.14703 A11 2.11452 -0.00000 -0.00001 0.00002 0.00001 2.11453 A12 1.92957 -0.00002 0.00003 -0.00007 -0.00004 1.92954 A13 2.21875 0.00000 0.00005 -0.00001 0.00004 2.21879 A14 2.13485 0.00002 -0.00009 0.00008 -0.00000 2.13485 A15 1.94371 -0.00001 -0.00004 -0.00001 -0.00005 1.94366 A16 1.88165 0.00001 -0.00000 0.00005 0.00004 1.88169 A17 1.91164 -0.00001 0.00009 -0.00015 -0.00006 1.91158 A18 1.92819 -0.00001 0.00006 -0.00005 0.00001 1.92821 A19 1.88657 0.00001 -0.00004 0.00009 0.00005 1.88661 A20 1.91208 0.00000 -0.00006 0.00007 0.00000 1.91209 A21 1.81913 -0.00000 -0.00006 0.00002 -0.00003 1.81910 A22 1.94305 -0.00001 0.00003 -0.00008 -0.00005 1.94300 A23 1.95860 0.00004 -0.00021 0.00039 0.00018 1.95879 A24 1.89932 -0.00001 0.00019 -0.00023 -0.00004 1.89927 A25 1.93143 -0.00002 0.00010 -0.00016 -0.00006 1.93137 A26 1.91014 -0.00000 -0.00003 0.00003 -0.00000 1.91013 A27 2.09002 -0.00000 0.00013 -0.00009 0.00004 2.09005 A28 2.12177 -0.00002 -0.00004 0.00003 -0.00001 2.12176 A29 2.06509 0.00002 -0.00009 0.00006 -0.00003 2.06506 A30 2.07765 -0.00001 0.00007 -0.00007 0.00001 2.07766 A31 2.12479 0.00001 -0.00002 0.00006 0.00004 2.12483 A32 2.07939 -0.00000 -0.00005 -0.00000 -0.00005 2.07934 A33 2.06662 -0.00000 -0.00001 0.00000 -0.00001 2.06661 A34 2.08701 -0.00001 0.00006 -0.00005 0.00001 2.08702 A35 2.12892 0.00001 -0.00005 0.00006 0.00001 2.12892 A36 2.06273 -0.00000 -0.00000 0.00003 0.00003 2.06276 A37 2.07015 0.00001 -0.00007 0.00005 -0.00002 2.07013 A38 2.14963 -0.00001 0.00006 -0.00007 -0.00001 2.14962 A39 2.10009 0.00000 0.00000 -0.00005 -0.00005 2.10004 A40 2.05462 0.00000 -0.00006 0.00002 -0.00003 2.05459 A41 2.09695 0.00002 0.00001 -0.00001 -0.00000 2.09695 A42 2.12995 -0.00002 0.00005 -0.00001 0.00004 2.12999 A43 2.23306 0.00005 -0.00003 0.00018 0.00015 2.23322 A44 2.04279 -0.00002 -0.00000 -0.00005 -0.00006 2.04273 A45 2.00708 -0.00003 0.00003 -0.00013 -0.00010 2.00698 A46 1.96741 0.00000 -0.00000 0.00002 0.00002 1.96743 A47 2.18600 0.00003 -0.00003 0.00009 0.00007 2.18607 A48 2.12832 -0.00003 0.00003 -0.00012 -0.00009 2.12823 A49 1.95266 -0.00000 0.00002 -0.00001 0.00001 1.95267 A50 2.09816 0.00000 0.00005 0.00001 0.00005 2.09822 A51 2.23232 -0.00000 -0.00007 0.00001 -0.00006 2.23225 A52 2.00288 0.00001 0.00000 0.00001 0.00001 2.00289 A53 2.09900 -0.00001 0.00006 -0.00004 0.00003 2.09903 A54 2.18128 0.00000 -0.00007 0.00003 -0.00004 2.18125 A55 2.11989 -0.00001 -0.00004 -0.00003 -0.00007 2.11982 A56 2.08567 0.00001 0.00001 0.00002 0.00003 2.08571 A57 2.07762 0.00000 0.00003 0.00001 0.00004 2.07765 A58 2.10711 -0.00000 -0.00001 -0.00002 -0.00003 2.10708 A59 2.10379 -0.00000 -0.00000 -0.00001 -0.00001 2.10377 A60 2.07228 0.00001 0.00001 0.00003 0.00004 2.07232 A61 2.09044 0.00001 -0.00002 0.00003 0.00001 2.09045 A62 2.10077 -0.00000 -0.00000 -0.00001 -0.00001 2.10076 A63 2.09198 -0.00000 0.00002 -0.00002 0.00000 2.09198 A64 2.09352 -0.00001 0.00003 -0.00002 0.00001 2.09354 A65 2.09396 0.00000 -0.00003 0.00002 -0.00001 2.09395 A66 2.09570 0.00000 -0.00000 0.00000 0.00000 2.09570 A67 2.09029 0.00000 -0.00002 0.00001 -0.00001 2.09027 A68 2.09113 -0.00000 0.00002 -0.00002 0.00000 2.09114 A69 2.10176 0.00000 -0.00000 0.00001 0.00001 2.10177 A70 2.10739 -0.00000 -0.00000 -0.00001 -0.00001 2.10738 A71 2.07629 0.00000 0.00000 0.00002 0.00003 2.07632 A72 2.09950 -0.00000 -0.00000 -0.00002 -0.00002 2.09949 A73 3.14157 0.00000 -0.00000 0.00001 0.00001 3.14158 A74 3.14151 0.00002 -0.00002 0.00064 0.00062 3.14213 D1 -0.01471 0.00000 0.00016 -0.00004 0.00012 -0.01459 D2 3.06972 -0.00000 0.00019 -0.00026 -0.00007 3.06965 D3 0.00546 -0.00000 -0.00022 0.00010 -0.00012 0.00533 D4 3.13789 -0.00000 -0.00031 0.00001 -0.00030 3.13758 D5 -2.98149 0.00000 0.00085 -0.00030 0.00054 -2.98095 D6 -0.93682 -0.00001 0.00105 -0.00060 0.00045 -0.93637 D7 1.21096 0.00000 0.00087 -0.00033 0.00054 1.21150 D8 0.00313 0.00001 0.00006 0.00013 0.00019 0.00332 D9 3.13447 -0.00000 0.00004 -0.00009 -0.00005 3.13442 D10 -0.01168 -0.00000 -0.00003 -0.00007 -0.00010 -0.01178 D11 3.13386 -0.00000 0.00004 -0.00013 -0.00010 3.13377 D12 -0.01333 0.00000 0.00003 0.00008 0.00011 -0.01322 D13 -3.03331 0.00001 0.00005 0.00012 0.00017 -3.03314 D14 0.00633 -0.00001 -0.00006 -0.00013 -0.00019 0.00614 D15 -3.12522 0.00000 -0.00004 0.00008 0.00004 -3.12518 D16 0.01664 0.00000 -0.00000 -0.00000 -0.00001 0.01663 D17 -3.12868 0.00000 -0.00006 0.00005 -0.00001 -3.12869 D18 3.02326 -0.00000 -0.00002 -0.00004 -0.00006 3.02319 D19 -0.12206 -0.00000 -0.00008 0.00001 -0.00007 -0.12213 D20 1.72658 -0.00000 -0.00001 -0.00008 -0.00009 1.72649 D21 -0.39136 0.00000 -0.00006 -0.00005 -0.00010 -0.39147 D22 -2.47076 -0.00000 -0.00003 -0.00007 -0.00010 -2.47086 D23 -1.26728 -0.00000 0.00001 -0.00004 -0.00003 -1.26731 D24 2.89797 0.00000 -0.00004 -0.00001 -0.00005 2.89792 D25 0.81857 0.00000 -0.00001 -0.00003 -0.00004 0.81853 D26 0.02007 -0.00000 -0.00005 -0.00003 -0.00008 0.01999 D27 -3.06651 0.00000 -0.00007 0.00017 0.00010 -3.06641 D28 -0.01620 0.00000 -0.00013 0.00011 -0.00002 -0.01622 D29 3.13107 0.00000 0.00005 0.00012 0.00017 3.13124 D30 1.18797 -0.00002 0.00008 -0.00024 -0.00016 1.18781 D31 -0.88675 -0.00001 -0.00001 -0.00005 -0.00006 -0.88681 D32 -2.98624 0.00001 -0.00016 0.00016 0.00000 -2.98623 D33 -3.00464 -0.00002 0.00009 -0.00022 -0.00013 -3.00477 D34 1.20383 -0.00000 -0.00000 -0.00003 -0.00003 1.20380 D35 -0.89566 0.00002 -0.00015 0.00018 0.00003 -0.89563 D36 -0.91271 -0.00001 0.00002 -0.00011 -0.00009 -0.91280 D37 -2.98743 0.00001 -0.00007 0.00008 0.00001 -2.98742 D38 1.19627 0.00002 -0.00022 0.00029 0.00008 1.19634 D39 -0.08403 0.00001 0.00000 0.00002 0.00002 -0.08400 D40 -3.10310 0.00001 0.00001 0.00004 0.00004 -3.10306 D41 1.91127 0.00000 0.00006 -0.00013 -0.00007 1.91120 D42 -1.10780 -0.00000 0.00006 -0.00011 -0.00005 -1.10786 D43 -2.25932 -0.00003 0.00028 -0.00045 -0.00017 -2.25949 D44 1.00479 -0.00003 0.00028 -0.00043 -0.00015 1.00464 D45 0.20851 0.00000 -0.00008 0.00014 0.00006 0.20856 D46 -2.95851 0.00000 -0.00015 0.00007 -0.00008 -2.95859 D47 -1.81546 -0.00001 0.00005 -0.00003 0.00002 -1.81543 D48 1.30071 -0.00001 -0.00001 -0.00010 -0.00011 1.30060 D49 2.37472 0.00001 -0.00022 0.00033 0.00011 2.37483 D50 -0.79231 0.00001 -0.00029 0.00027 -0.00002 -0.79233 D51 -3.04070 0.00000 -0.00013 0.00009 -0.00004 -3.04074 D52 0.04454 -0.00000 -0.00001 -0.00000 -0.00002 0.04452 D53 -0.01767 0.00000 -0.00013 0.00008 -0.00005 -0.01772 D54 3.06757 -0.00000 -0.00001 -0.00002 -0.00003 3.06754 D55 -0.01039 -0.00001 0.00026 -0.00023 0.00003 -0.01036 D56 3.06923 -0.00000 0.00025 -0.00022 0.00003 3.06926 D57 -3.03116 -0.00001 0.00024 -0.00020 0.00004 -3.03112 D58 0.04846 -0.00000 0.00024 -0.00019 0.00005 0.04851 D59 -3.13955 -0.00001 0.00008 -0.00024 -0.00016 -3.13971 D60 -0.03651 0.00000 -0.00008 0.00011 0.00003 -0.03648 D61 0.05691 -0.00000 -0.00004 -0.00015 -0.00018 0.05673 D62 -3.12324 0.00000 -0.00019 0.00020 0.00001 -3.12323 D63 -3.12019 0.00000 0.00003 0.00017 0.00020 -3.11999 D64 0.05972 0.00000 0.00014 0.00004 0.00017 0.05989 D65 0.06040 -0.00000 0.00019 -0.00018 0.00001 0.06041 D66 -3.04288 -0.00001 0.00030 -0.00031 -0.00002 -3.04290 D67 -0.02950 0.00000 -0.00009 0.00008 -0.00002 -0.02952 D68 3.07190 0.00000 -0.00020 0.00022 0.00001 3.07191 D69 3.05361 0.00000 -0.00013 0.00012 -0.00001 3.05360 D70 -0.02454 0.00000 -0.00012 0.00011 -0.00001 -0.02455 D71 0.03390 0.00001 -0.00022 0.00024 0.00002 0.03392 D72 3.11335 0.00000 -0.00019 0.00001 -0.00018 3.11317 D73 -3.08270 0.00001 -0.00015 0.00030 0.00015 -3.08255 D74 -0.00325 0.00000 -0.00012 0.00007 -0.00005 -0.00330 D75 0.00476 0.00000 0.00025 -0.00014 0.00011 0.00487 D76 3.14037 -0.00000 0.00007 -0.00015 -0.00008 3.14028 D77 -3.12680 0.00000 0.00035 -0.00004 0.00031 -3.12649 D78 0.00881 -0.00000 0.00016 -0.00005 0.00011 0.00892 D79 -3.09007 0.00001 0.00239 0.00020 0.00259 -3.08748 D80 0.04860 0.00001 0.00232 0.00025 0.00256 0.05117 D81 0.05782 0.00001 0.00258 0.00022 0.00280 0.06062 D82 -3.08669 0.00001 0.00251 0.00026 0.00277 -3.08392 D83 3.14031 0.00000 -0.00002 0.00001 -0.00001 3.14030 D84 0.00405 0.00000 0.00017 0.00002 0.00019 0.00424 D85 0.00162 -0.00000 0.00005 -0.00003 0.00002 0.00164 D86 -3.13464 0.00000 0.00024 -0.00002 0.00022 -3.13442 D87 -3.14045 -0.00000 0.00001 -0.00000 0.00001 -3.14045 D88 0.00151 -0.00000 0.00004 -0.00003 0.00001 0.00152 D89 -0.00171 0.00000 -0.00006 0.00004 -0.00002 -0.00173 D90 3.14026 0.00000 -0.00003 0.00001 -0.00002 3.14024 D91 -0.00062 0.00000 -0.00002 0.00001 -0.00001 -0.00062 D92 -3.14029 0.00000 0.00004 0.00002 0.00006 -3.14023 D93 3.13574 -0.00000 -0.00021 0.00001 -0.00020 3.13554 D94 -0.00393 -0.00000 -0.00015 0.00001 -0.00014 -0.00407 D95 -0.00032 -0.00000 -0.00000 0.00000 -0.00000 -0.00033 D96 -3.14057 -0.00000 0.00003 -0.00002 0.00002 -3.14056 D97 3.13935 -0.00000 -0.00006 -0.00001 -0.00007 3.13929 D98 -0.00090 -0.00000 -0.00002 -0.00002 -0.00005 -0.00094 D99 0.00024 0.00000 -0.00001 0.00001 0.00000 0.00024 D100 -3.14128 -0.00000 -0.00003 -0.00001 -0.00004 -3.14132 D101 3.14049 0.00000 -0.00004 0.00002 -0.00002 3.14047 D102 -0.00103 -0.00000 -0.00006 0.00000 -0.00006 -0.00109 D103 0.00079 -0.00000 0.00004 -0.00003 0.00001 0.00080 D104 -3.14118 0.00000 0.00001 -0.00000 0.00001 -3.14117 D105 -3.14087 0.00000 0.00006 -0.00001 0.00005 -3.14082 D106 0.00034 0.00000 0.00003 0.00002 0.00005 0.00039 Item Value Threshold Converged? Maximum Force 0.000053 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.009498 0.000006 NO RMS Displacement 0.001612 0.000004 NO Predicted change in Energy=-1.229353D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176645 5.357232 7.775352 2 9 0 0.039019 7.366854 1.071057 3 9 0 2.829005 10.167508 4.824768 4 8 0 2.570055 5.935455 5.052404 5 1 0 1.620570 5.752333 5.046941 6 7 0 4.946359 6.169148 1.651649 7 7 0 4.798864 8.215517 2.635976 8 7 0 4.641668 7.222862 3.554984 9 7 0 1.773004 7.738142 8.786614 10 7 0 0.082774 9.097630 16.079480 11 6 0 4.981478 7.523193 1.521115 12 6 0 4.720843 6.020274 2.946209 13 6 0 4.280005 7.532101 4.917346 14 6 0 2.760498 7.335210 5.157072 15 6 0 1.972705 8.099592 4.048018 16 6 0 1.291183 7.382330 3.063005 17 6 0 0.696975 8.073334 2.015776 18 6 0 0.723535 9.467294 1.940240 19 6 0 1.425960 10.159261 2.906014 20 6 0 2.045782 9.486733 3.925010 21 6 0 2.370631 7.854549 6.483680 22 6 0 2.086829 7.135366 7.626833 23 6 0 1.806872 5.512869 9.416160 24 6 0 1.626439 6.854045 9.786539 25 6 0 1.295655 7.315166 11.137483 26 6 0 1.199845 6.420270 12.213510 27 6 0 0.887770 6.872765 13.484369 28 6 0 0.665033 8.241245 13.701722 29 6 0 0.759602 9.145493 12.631716 30 6 0 1.072248 8.681725 11.365955 31 6 0 0.344923 8.711633 15.007778 32 1 0 5.156217 8.019748 0.576492 33 1 0 4.611882 5.091260 3.486427 34 1 0 1.257795 6.299657 3.066727 35 1 0 0.161374 9.957373 1.146510 36 1 0 2.317279 8.932468 6.595194 37 1 0 1.726554 4.634263 10.041802 38 1 0 1.374302 5.359629 12.065658 39 1 0 0.816474 6.176013 14.312137 40 1 0 0.587275 10.202627 12.802258 41 1 0 1.147878 9.372556 10.533532 42 1 0 4.565502 8.564180 5.111510 43 1 0 4.819694 6.869093 5.597978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318168 0.000000 3 F 5.680693 5.451424 0.000000 4 O 2.811326 4.930129 4.246074 0.000000 5 H 2.812392 4.573361 4.582952 0.966998 0.000000 6 N 6.769805 5.084641 5.526188 4.155307 4.771019 7 N 6.438867 5.081863 3.532906 4.000675 4.688452 8 N 5.231482 5.232113 3.683618 2.862038 3.676333 9 N 2.618073 7.916715 4.765835 4.222474 4.236959 10 N 9.345236 15.107953 11.634216 11.738072 11.630681 11 C 7.188459 4.965369 4.747596 4.561345 5.182962 12 C 5.498471 5.220052 4.930272 3.011502 3.754539 13 C 4.162015 5.727758 3.009874 2.343384 3.202650 14 C 3.332967 4.909477 2.852548 1.416523 1.953731 15 C 4.631969 3.624686 2.369148 2.459493 2.575164 16 C 5.204927 2.352873 3.636745 2.772484 2.588704 17 C 6.537533 1.350746 4.101408 4.159335 3.927854 18 C 7.283726 2.374003 3.639203 5.056588 4.925160 19 C 6.879931 3.617763 2.377019 4.874062 4.903311 20 C 5.647568 4.082406 1.373483 3.762639 3.922407 21 C 2.818268 5.913607 2.883033 2.402341 2.654453 22 C 1.786585 6.872068 4.194792 2.881142 2.964123 23 C 1.689144 8.729451 6.617500 4.450101 4.379740 24 C 2.566720 8.873697 6.086409 4.913883 4.865962 25 C 3.989182 10.144690 7.094885 6.368350 6.296246 26 C 4.667058 11.242677 8.443309 7.307116 7.209913 27 C 6.045736 12.452101 9.466384 8.649085 8.542983 28 C 6.761979 12.676361 9.337750 9.151856 9.056100 29 C 6.320064 11.718858 8.140969 8.427814 8.353658 30 C 5.016411 10.429831 6.934037 7.046016 6.986553 31 C 8.180171 14.004792 10.582246 10.572031 10.469145 32 H 8.233493 5.182333 5.298739 5.573715 6.134075 33 H 4.939230 5.650081 5.544195 2.708137 3.438047 34 H 4.889131 2.570413 4.529865 2.407817 2.086245 35 H 8.316499 2.594505 4.548625 6.101933 5.918191 36 H 3.767606 6.177192 2.218467 3.380263 3.604961 37 H 2.421170 9.528331 7.684377 5.224814 5.119565 38 H 4.364687 11.255806 8.812625 7.137726 7.034007 39 H 6.726814 13.317234 10.487730 9.427384 9.309668 40 H 7.160568 12.081525 8.286551 9.066444 9.000986 41 H 4.978829 9.736058 6.004009 6.624123 6.590306 42 H 4.804915 6.184488 2.380820 3.300833 4.072257 43 H 3.743312 6.602699 3.929407 2.496038 3.432957 6 7 8 9 10 6 N 0.000000 7 N 2.275583 0.000000 8 N 2.196778 1.361856 0.000000 9 N 7.964901 6.871249 5.988714 0.000000 10 N 15.504606 14.274013 13.459616 7.608613 0.000000 11 C 1.360775 1.324981 2.083817 7.945312 15.440925 12 C 1.322462 2.218428 1.350219 6.763960 14.264103 13 C 3.600896 2.437401 1.443073 4.615056 12.027505 14 C 4.292515 3.359435 2.473481 3.782998 11.383116 15 C 4.279231 3.161404 2.852210 4.756555 12.219820 16 C 4.101713 3.630480 3.390166 5.754863 13.184503 17 C 4.670737 4.150947 4.318920 6.863996 14.114326 18 C 5.365938 4.319641 4.795481 7.138921 14.158578 19 C 5.466959 3.902248 4.402770 6.368965 13.284255 20 C 4.958618 3.295005 3.464196 5.173700 12.318114 21 C 5.729178 4.564148 3.759508 2.382060 9.942782 22 C 6.694275 5.781913 4.807786 1.344215 8.905838 23 C 8.400877 7.888424 6.731532 2.312858 7.760339 24 C 8.812911 7.940305 6.932525 1.342743 6.856944 25 C 10.228492 9.238979 8.288462 2.435848 5.391808 26 C 11.209475 10.387733 9.352024 3.716034 4.833408 27 C 12.529186 11.609792 10.621064 4.858129 3.511787 28 C 12.954829 11.812703 10.945639 5.063497 2.593484 29 C 12.122270 10.821059 10.057535 4.218108 3.513896 30 C 10.755906 9.503555 8.710930 2.834503 4.834186 31 C 14.353523 13.158465 12.322538 6.456778 1.168872 32 H 2.150516 2.099404 3.125892 8.884342 16.347608 33 H 2.154097 3.243334 2.132912 6.569413 13.969567 34 H 3.952845 4.049103 3.541370 5.920455 13.361927 35 H 6.123879 5.172900 5.775062 8.117483 14.957906 36 H 6.243928 4.727335 4.191469 2.554402 9.745357 37 H 9.116890 8.781272 7.568192 3.348390 7.686171 38 H 11.039316 10.430850 9.304778 4.070432 5.634844 39 H 13.317055 12.504069 11.464917 5.821220 3.492516 40 H 12.633552 11.182101 10.527543 4.858502 3.495101 41 H 10.177334 8.777233 8.094929 2.472613 5.653988 42 H 4.225147 2.510835 2.056139 4.689006 11.860683 43 H 4.009923 3.253728 2.081026 4.494993 11.716086 11 12 13 14 15 11 C 0.000000 12 C 2.087483 0.000000 13 C 3.467929 2.522963 0.000000 14 C 4.264771 3.234181 1.550850 0.000000 15 C 3.971169 3.617984 2.530100 1.560415 0.000000 16 C 4.001942 3.692073 3.520521 2.558558 1.396133 17 C 4.347909 4.612188 4.642214 3.830234 2.399622 18 C 4.699497 5.373303 5.025595 4.363829 2.806023 19 C 4.637726 5.290470 4.369553 3.850131 2.417714 20 C 4.272296 4.486684 3.130026 2.580280 1.394500 21 C 5.617239 4.626204 2.490599 1.477024 2.480089 22 C 6.768249 5.485408 3.508381 2.567779 3.708190 23 C 8.743641 7.113998 5.516613 4.729711 5.961173 24 C 8.945461 7.553848 5.586610 4.790572 5.882339 25 C 10.300636 8.972493 6.902428 6.157231 7.164791 26 C 11.394932 9.921708 7.997347 7.284646 8.372137 27 C 12.661001 11.245978 9.237741 8.547798 9.577417 28 C 12.942738 11.707406 9.525553 8.844372 9.742898 29 C 11.995897 10.920965 8.631788 7.946761 8.731861 30 C 10.655756 9.554459 7.293551 6.573699 7.396073 31 C 14.310839 13.110055 10.894631 10.235524 11.096874 32 H 1.081394 3.130974 4.455172 5.214381 4.710904 33 H 3.148547 1.080174 2.848750 3.354697 4.041126 34 H 4.213284 3.476388 3.751995 2.774892 2.171128 35 H 5.412852 6.287163 6.088043 5.451219 3.892432 36 H 5.901719 5.251008 2.937430 2.194509 2.701947 37 H 9.567787 7.825231 6.416980 5.676685 6.927809 38 H 11.352538 9.736537 8.016303 7.317993 8.494000 39 H 13.519334 12.018846 10.104312 9.430704 10.506624 40 H 12.399700 11.476940 9.107128 8.449488 9.109274 41 H 9.966960 9.031685 6.688724 5.971402 6.660530 42 H 3.761333 3.344266 1.088299 2.184144 2.840678 43 H 4.132171 2.786063 1.092751 2.156839 3.467253 16 17 18 19 20 16 C 0.000000 17 C 1.388258 0.000000 18 C 2.435139 1.396257 0.000000 19 C 2.784628 2.382233 1.380195 0.000000 20 C 2.396035 2.731694 2.384959 1.369243 0.000000 21 C 3.617902 4.776103 5.094774 4.359335 3.052269 22 C 4.639242 5.856231 6.295538 5.645071 4.385670 23 C 6.642544 7.909080 8.526457 8.007250 6.782433 24 C 6.752584 7.920564 8.319177 7.635854 6.439287 25 C 8.074758 9.172719 9.462994 8.709933 7.569555 26 C 9.201393 10.343078 10.726196 10.032979 8.877952 27 C 10.441610 11.532840 11.833236 11.090190 9.977733 28 C 10.691683 11.687196 11.825357 10.991138 9.951975 29 C 9.744308 10.670128 10.696378 9.801074 8.807805 30 C 8.406862 9.377463 9.464820 8.595280 7.547414 31 C 12.055706 13.012436 13.094843 12.235889 11.239281 32 H 4.639777 4.686070 4.858381 4.890705 4.799940 33 H 4.056517 5.136349 6.054718 6.014284 5.108562 34 H 1.083195 2.136574 3.404164 3.866607 3.393380 35 H 3.402980 2.142918 1.089133 2.176187 3.390068 36 H 3.991510 4.933008 4.949207 3.988674 2.740584 37 H 7.512990 8.792288 9.486809 9.029697 7.814315 38 H 9.227458 10.431831 10.946255 10.341094 9.151722 39 H 11.323582 12.442451 12.802538 12.096999 10.971074 40 H 10.163788 10.995186 10.887732 9.931813 9.024703 41 H 7.732419 8.628062 8.604284 7.673022 6.670219 42 H 4.039097 4.978956 5.062931 4.155144 2.933918 43 H 4.374916 5.592779 6.075213 5.439605 4.164786 21 22 23 24 25 21 C 0.000000 22 C 1.380060 0.000000 23 C 3.794829 2.431577 0.000000 24 C 3.530397 2.226080 1.403028 0.000000 25 C 4.806702 3.603186 2.544124 1.465299 0.000000 26 C 6.021531 4.726066 3.002835 2.502065 1.402801 27 C 7.223048 5.984766 4.386842 3.770932 2.422801 28 C 7.426892 6.336303 5.207097 4.263482 2.798325 29 C 6.485391 5.554367 4.963117 3.754620 2.422846 30 C 5.119241 4.171526 3.792495 2.478325 1.403422 31 C 8.803313 7.745786 6.605723 5.688080 4.222937 32 H 6.533119 7.740192 9.779687 9.931926 11.266539 33 H 4.652150 5.262815 6.573246 7.191084 8.630282 34 H 3.915567 4.709595 6.421513 6.752712 8.134482 35 H 6.147201 7.325687 9.531443 9.296622 10.396509 36 H 1.084984 2.084936 4.462289 3.870631 4.928668 37 H 4.842035 3.495338 1.081585 2.236652 2.928042 38 H 6.194818 4.833643 2.688947 2.737012 2.166061 39 H 8.155833 6.872223 5.038971 4.647236 3.406715 40 H 6.972679 6.200143 5.911591 4.624654 3.407449 41 H 4.494526 3.786231 4.071851 2.670190 2.149290 42 H 2.684006 3.809486 5.954037 5.780878 6.968808 43 H 2.784511 3.414045 5.049253 5.266986 6.580573 26 27 28 29 30 26 C 0.000000 27 C 1.384640 0.000000 28 C 2.411794 1.403421 0.000000 29 C 2.792051 2.430789 1.404108 0.000000 30 C 2.418431 2.791782 2.411567 1.383828 0.000000 31 C 3.713378 2.448856 1.424612 2.450686 3.713862 32 H 12.394813 13.643625 13.874128 12.881224 11.555497 33 H 9.464155 10.816728 11.395273 10.719756 9.354539 34 H 9.147762 10.439954 10.827015 9.991797 8.636311 35 H 11.664819 12.738337 12.681960 11.529397 10.338957 36 H 6.255019 7.331208 7.328741 6.237895 4.936915 37 H 2.860692 4.191148 5.247109 5.290921 4.308532 38 H 1.085013 2.130501 3.388727 3.876989 3.408393 39 H 2.147294 1.084318 2.158871 3.412456 3.876081 40 H 3.876609 3.412266 2.159191 1.084580 2.147396 41 H 3.397208 3.876087 3.398593 2.145855 1.084387 42 H 8.146312 9.300074 9.439793 8.448450 7.164826 43 H 7.554469 8.812219 9.209488 8.434442 7.113265 31 32 33 34 35 31 C 0.000000 32 H 15.227911 0.000000 33 H 12.808418 4.164140 0.000000 34 H 12.216369 4.935349 3.589745 0.000000 35 H 13.918345 5.387742 6.997235 4.274139 0.000000 36 H 8.643525 6.716948 5.448349 4.528165 5.948657 37 H 6.572273 10.621496 7.176831 7.186442 10.483869 38 H 4.577294 12.384670 9.173720 9.048646 11.909586 39 H 2.671263 14.522419 11.522925 11.254746 13.713555 40 H 2.673223 13.232896 11.362580 10.510154 11.666105 41 H 4.593521 10.818480 8.943741 8.075145 9.456817 42 H 10.759701 4.605620 3.834608 4.500014 6.087574 43 H 10.581250 5.162613 2.768127 4.406656 7.145137 36 37 38 39 40 36 H 0.000000 37 H 5.540995 0.000000 38 H 6.601542 2.178585 0.000000 39 H 8.330766 4.630443 2.454449 0.000000 40 H 6.567637 6.318604 4.961514 4.306494 0.000000 41 H 4.131789 4.798759 4.301425 4.960400 2.480002 42 H 2.718725 6.914597 8.295365 10.218126 8.812400 43 H 3.393234 5.857436 7.481984 9.614712 8.995969 41 42 43 41 H 0.000000 42 H 6.460027 0.000000 43 H 6.641479 1.781736 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): 0.3449858 0.0570261 0.0542964 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 2809.4521562762 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-23567.chk" B after Tr= -0.002510 0.001289 -0.000591 Rot= 1.000000 -0.000021 0.000006 0.000094 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 3.44D-15 for 3196. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1906 40. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3196. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3292 1775. Error on total polarization charges = 0.00968 SCF Done: E(RM06L) = -1754.61722677 A.U. after 10 cycles NFock= 10 Conv=0.13D-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 -0.000001668 0.000011683 -0.000029787 2 9 -0.000008815 -0.000003229 -0.000011499 3 9 -0.000024828 -0.000017100 -0.000023786 4 8 0.000046780 0.000049055 -0.000006355 5 1 -0.000040613 -0.000006303 0.000019568 6 7 -0.000008585 0.000001399 -0.000006461 7 7 -0.000012601 0.000001794 0.000011560 8 7 0.000020183 0.000009058 -0.000023459 9 7 -0.000000893 0.000002872 0.000014577 10 7 -0.000012228 -0.000003972 -0.000020684 11 6 0.000010235 -0.000027165 0.000027880 12 6 0.000006390 0.000015381 0.000006160 13 6 -0.000016995 0.000010433 -0.000005717 14 6 -0.000023190 -0.000090822 0.000043630 15 6 -0.000006243 0.000079207 -0.000045803 16 6 -0.000008687 -0.000017812 -0.000001856 17 6 0.000022788 0.000028172 0.000029492 18 6 0.000003012 -0.000026710 0.000002621 19 6 -0.000023567 -0.000005072 -0.000039662 20 6 0.000053845 -0.000018797 0.000075693 21 6 0.000024617 -0.000004710 -0.000018265 22 6 -0.000001298 -0.000015491 0.000002879 23 6 -0.000006358 0.000004757 0.000005703 24 6 0.000000001 0.000008103 -0.000003102 25 6 -0.000002255 0.000004988 -0.000008253 26 6 -0.000002953 0.000025211 0.000012786 27 6 -0.000002506 0.000017028 -0.000028033 28 6 -0.000010896 0.000002400 -0.000018321 29 6 0.000000433 -0.000026183 0.000004707 30 6 -0.000004112 -0.000012854 0.000002079 31 6 0.000017090 0.000016623 0.000038477 32 1 0.000005067 0.000001591 -0.000009818 33 1 -0.000002138 -0.000021301 0.000001053 34 1 0.000001666 -0.000008903 -0.000009035 35 1 0.000004007 0.000014160 -0.000010415 36 1 -0.000000900 0.000012478 0.000002949 37 1 -0.000002241 -0.000009230 0.000010611 38 1 0.000001886 -0.000018380 -0.000006258 39 1 -0.000005052 -0.000007842 0.000014231 40 1 -0.000004870 0.000017695 0.000003005 41 1 0.000001174 0.000009808 -0.000010002 42 1 0.000001093 0.000017247 0.000004060 43 1 0.000014226 -0.000019267 0.000002852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090822 RMS 0.000021192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044734 RMS 0.000010222 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= -1.08D-07 DEPred=-1.23D-07 R= 8.81D-01 Trust test= 8.81D-01 RLast= 5.58D-03 DXMaxT set to 3.80D-01 ITU= 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00177 0.00577 0.00975 0.01112 0.01185 Eigenvalues --- 0.01355 0.01527 0.01577 0.01681 0.01774 Eigenvalues --- 0.01801 0.01826 0.02000 0.02029 0.02049 Eigenvalues --- 0.02064 0.02121 0.02127 0.02132 0.02170 Eigenvalues --- 0.02172 0.02182 0.02202 0.02207 0.02212 Eigenvalues --- 0.02233 0.02274 0.02279 0.02309 0.02360 Eigenvalues --- 0.02374 0.02446 0.02478 0.02482 0.03629 Eigenvalues --- 0.04973 0.05204 0.05506 0.07082 0.07189 Eigenvalues --- 0.08286 0.08553 0.09297 0.12584 0.13822 Eigenvalues --- 0.15801 0.15923 0.15996 0.15999 0.16002 Eigenvalues --- 0.16003 0.16004 0.16009 0.16106 0.16180 Eigenvalues --- 0.16400 0.17417 0.20859 0.22049 0.22621 Eigenvalues --- 0.22964 0.23273 0.23465 0.23660 0.23881 Eigenvalues --- 0.23957 0.23968 0.24743 0.24927 0.24967 Eigenvalues --- 0.25010 0.25096 0.25395 0.25745 0.26102 Eigenvalues --- 0.26522 0.27629 0.29979 0.32891 0.34177 Eigenvalues --- 0.34340 0.34756 0.34871 0.34981 0.35060 Eigenvalues --- 0.35141 0.35191 0.35350 0.35439 0.35601 Eigenvalues --- 0.35726 0.36122 0.36776 0.37598 0.38483 Eigenvalues --- 0.40463 0.41426 0.41672 0.42116 0.42290 Eigenvalues --- 0.43424 0.44166 0.44955 0.45176 0.45729 Eigenvalues --- 0.45878 0.46577 0.46720 0.46830 0.48575 Eigenvalues --- 0.48887 0.50013 0.50946 0.51405 0.52146 Eigenvalues --- 0.53230 0.53800 0.54798 0.55787 0.56181 Eigenvalues --- 0.59039 0.66321 1.22628 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.42187662D-07. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.16266 0.11901 -0.24444 -0.06296 0.01853 RFO-DIIS coefs: 0.01078 -0.00287 -0.00071 0.00000 Iteration 1 RMS(Cart)= 0.00104676 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37616 -0.00001 -0.00003 -0.00001 -0.00004 3.37612 R2 3.19202 0.00002 -0.00007 0.00007 -0.00001 3.19201 R3 2.55254 0.00001 0.00001 0.00001 0.00002 2.55256 R4 2.59551 -0.00004 0.00004 -0.00012 -0.00007 2.59543 R5 1.82736 0.00004 -0.00003 0.00007 0.00004 1.82741 R6 2.67684 -0.00004 0.00003 -0.00006 -0.00003 2.67681 R7 2.57149 -0.00001 0.00001 -0.00001 0.00000 2.57149 R8 2.49909 -0.00001 0.00004 -0.00003 0.00001 2.49910 R9 2.57353 -0.00002 0.00003 -0.00004 -0.00001 2.57353 R10 2.50385 0.00000 0.00000 -0.00001 -0.00000 2.50385 R11 2.55155 0.00000 -0.00003 0.00002 -0.00001 2.55153 R12 2.72701 0.00000 0.00003 -0.00001 0.00002 2.72703 R13 2.54020 0.00000 0.00002 -0.00001 0.00001 2.54020 R14 2.53742 -0.00001 -0.00000 -0.00001 -0.00001 2.53741 R15 2.20885 -0.00002 0.00001 -0.00001 -0.00001 2.20884 R16 2.04354 0.00001 0.00001 0.00002 0.00002 2.04356 R17 2.04123 0.00002 -0.00000 0.00004 0.00004 2.04127 R18 2.93068 0.00001 0.00000 -0.00002 -0.00002 2.93067 R19 2.05659 0.00002 -0.00001 0.00006 0.00005 2.05663 R20 2.06500 0.00002 -0.00001 0.00004 0.00003 2.06503 R21 2.94876 0.00004 -0.00010 0.00015 0.00006 2.94881 R22 2.79117 -0.00002 0.00000 -0.00004 -0.00004 2.79113 R23 2.63831 0.00002 -0.00001 0.00003 0.00002 2.63833 R24 2.63522 -0.00003 0.00004 -0.00006 -0.00002 2.63520 R25 2.62343 -0.00000 0.00000 -0.00001 -0.00000 2.62342 R26 2.04694 0.00001 0.00000 0.00002 0.00002 2.04696 R27 2.63854 -0.00002 -0.00002 -0.00002 -0.00004 2.63851 R28 2.60819 -0.00001 0.00005 -0.00006 -0.00000 2.60819 R29 2.05816 0.00001 0.00000 0.00003 0.00003 2.05819 R30 2.58749 0.00003 0.00001 0.00005 0.00005 2.58755 R31 2.60794 -0.00001 -0.00001 0.00001 -0.00000 2.60793 R32 2.05032 0.00001 0.00000 0.00003 0.00003 2.05035 R33 2.65134 0.00001 0.00002 -0.00001 0.00001 2.65135 R34 2.04390 0.00001 -0.00000 0.00003 0.00003 2.04393 R35 2.76901 -0.00001 -0.00002 -0.00002 -0.00004 2.76898 R36 2.65091 -0.00000 -0.00000 -0.00001 -0.00001 2.65090 R37 2.65208 -0.00001 -0.00002 0.00000 -0.00002 2.65207 R38 2.61659 -0.00001 0.00002 -0.00002 -0.00000 2.61659 R39 2.05038 0.00002 -0.00000 0.00005 0.00005 2.05042 R40 2.65208 -0.00000 -0.00001 0.00000 -0.00001 2.65208 R41 2.04906 0.00002 -0.00001 0.00004 0.00003 2.04909 R42 2.65338 -0.00001 0.00001 -0.00002 -0.00001 2.65337 R43 2.69213 0.00002 -0.00000 0.00003 0.00003 2.69216 R44 2.61506 0.00001 0.00002 -0.00000 0.00002 2.61507 R45 2.04956 0.00002 -0.00001 0.00004 0.00003 2.04959 R46 2.04919 0.00001 0.00000 0.00002 0.00003 2.04922 A1 1.54884 -0.00001 0.00001 -0.00002 -0.00001 1.54882 A2 1.89606 -0.00001 -0.00001 -0.00002 -0.00003 1.89603 A3 1.78270 -0.00001 0.00004 -0.00005 -0.00001 1.78269 A4 1.77507 -0.00001 0.00008 -0.00010 -0.00003 1.77504 A5 1.91577 0.00001 -0.00004 0.00007 0.00003 1.91580 A6 2.10576 -0.00000 0.00006 -0.00004 0.00001 2.10577 A7 2.25391 -0.00001 -0.00001 -0.00004 -0.00005 2.25386 A8 1.95276 -0.00001 -0.00002 -0.00002 -0.00004 1.95272 A9 2.02157 0.00001 -0.00008 0.00010 0.00002 2.02159 A10 2.14703 -0.00001 0.00003 -0.00005 -0.00002 2.14701 A11 2.11453 -0.00000 0.00005 -0.00005 0.00000 2.11454 A12 1.92954 -0.00000 0.00000 -0.00002 -0.00002 1.92952 A13 2.21879 -0.00001 0.00005 -0.00006 -0.00001 2.21879 A14 2.13485 0.00001 -0.00006 0.00008 0.00002 2.13487 A15 1.94366 0.00001 0.00001 0.00001 0.00002 1.94368 A16 1.88169 0.00000 -0.00002 0.00005 0.00002 1.88171 A17 1.91158 -0.00001 0.00002 -0.00011 -0.00009 1.91149 A18 1.92821 -0.00001 0.00003 -0.00004 -0.00001 1.92820 A19 1.88661 0.00000 -0.00001 0.00004 0.00004 1.88665 A20 1.91209 0.00000 -0.00004 0.00005 0.00001 1.91210 A21 1.81910 0.00001 -0.00001 0.00006 0.00005 1.81915 A22 1.94300 0.00001 -0.00004 0.00009 0.00005 1.94305 A23 1.95879 -0.00001 -0.00008 0.00010 0.00003 1.95881 A24 1.89927 -0.00001 0.00010 -0.00019 -0.00008 1.89919 A25 1.93137 -0.00001 0.00001 -0.00010 -0.00009 1.93129 A26 1.91013 0.00001 0.00001 0.00002 0.00003 1.91017 A27 2.09005 -0.00001 0.00003 -0.00003 -0.00000 2.09005 A28 2.12176 -0.00000 0.00005 -0.00007 -0.00002 2.12174 A29 2.06506 0.00001 -0.00007 0.00008 0.00002 2.06508 A30 2.07766 -0.00001 0.00003 -0.00004 -0.00001 2.07765 A31 2.12483 0.00001 0.00001 0.00005 0.00005 2.12489 A32 2.07934 -0.00000 -0.00003 -0.00002 -0.00005 2.07930 A33 2.06661 0.00000 -0.00001 0.00001 -0.00000 2.06661 A34 2.08702 -0.00001 0.00002 -0.00003 -0.00001 2.08701 A35 2.12892 0.00001 -0.00001 0.00003 0.00002 2.12894 A36 2.06276 -0.00001 0.00005 -0.00006 -0.00000 2.06275 A37 2.07013 0.00001 -0.00007 0.00010 0.00003 2.07016 A38 2.14962 -0.00001 0.00001 -0.00004 -0.00003 2.14960 A39 2.10004 0.00001 -0.00011 0.00012 0.00001 2.10005 A40 2.05459 0.00001 -0.00005 0.00006 0.00001 2.05460 A41 2.09695 0.00001 -0.00005 0.00006 0.00001 2.09696 A42 2.12999 -0.00002 0.00010 -0.00013 -0.00003 2.12996 A43 2.23322 -0.00003 -0.00001 -0.00002 -0.00003 2.23318 A44 2.04273 0.00002 -0.00000 0.00004 0.00004 2.04277 A45 2.00698 0.00001 0.00001 -0.00001 -0.00000 2.00697 A46 1.96743 0.00001 0.00001 0.00004 0.00004 1.96747 A47 2.18607 -0.00002 -0.00002 -0.00003 -0.00004 2.18602 A48 2.12823 0.00001 0.00001 -0.00001 0.00000 2.12823 A49 1.95267 -0.00000 0.00002 -0.00002 0.00000 1.95267 A50 2.09822 0.00000 0.00002 0.00001 0.00004 2.09825 A51 2.23225 -0.00000 -0.00004 0.00000 -0.00004 2.23222 A52 2.00289 0.00000 -0.00001 0.00002 0.00001 2.00290 A53 2.09903 -0.00001 0.00005 -0.00004 0.00001 2.09904 A54 2.18125 0.00000 -0.00003 0.00001 -0.00002 2.18123 A55 2.11982 -0.00000 -0.00003 -0.00001 -0.00004 2.11978 A56 2.08571 0.00000 0.00001 0.00002 0.00003 2.08573 A57 2.07765 -0.00000 0.00002 -0.00001 0.00002 2.07767 A58 2.10708 0.00000 -0.00002 0.00000 -0.00002 2.10706 A59 2.10377 -0.00000 -0.00000 -0.00002 -0.00002 2.10375 A60 2.07232 0.00000 0.00002 0.00002 0.00004 2.07236 A61 2.09045 0.00000 -0.00001 0.00002 0.00001 2.09046 A62 2.10076 -0.00000 -0.00000 -0.00000 -0.00000 2.10075 A63 2.09198 -0.00000 0.00001 -0.00001 -0.00001 2.09198 A64 2.09354 -0.00001 0.00002 -0.00002 -0.00000 2.09354 A65 2.09395 0.00000 -0.00002 0.00001 -0.00000 2.09394 A66 2.09570 0.00000 -0.00000 0.00001 0.00001 2.09570 A67 2.09027 0.00000 -0.00001 0.00001 -0.00000 2.09027 A68 2.09114 -0.00000 0.00001 -0.00001 -0.00001 2.09113 A69 2.10177 -0.00000 0.00001 0.00000 0.00001 2.10178 A70 2.10738 -0.00000 -0.00000 -0.00000 -0.00001 2.10737 A71 2.07632 0.00000 0.00002 0.00001 0.00002 2.07634 A72 2.09949 0.00000 -0.00001 -0.00000 -0.00001 2.09947 A73 3.14158 0.00000 0.00003 -0.00002 0.00001 3.14159 A74 3.14213 -0.00003 0.00002 -0.00074 -0.00072 3.14141 D1 -0.01459 -0.00000 -0.00005 0.00006 0.00001 -0.01458 D2 3.06965 -0.00000 0.00000 -0.00000 0.00000 3.06965 D3 0.00533 0.00000 0.00005 -0.00006 -0.00002 0.00532 D4 3.13758 0.00000 -0.00018 0.00003 -0.00015 3.13743 D5 -2.98095 -0.00001 0.00040 -0.00064 -0.00024 -2.98118 D6 -0.93637 -0.00002 0.00050 -0.00078 -0.00028 -0.93665 D7 1.21150 -0.00001 0.00043 -0.00061 -0.00018 1.21133 D8 0.00332 -0.00001 -0.00003 -0.00004 -0.00007 0.00324 D9 3.13442 -0.00000 -0.00000 -0.00003 -0.00003 3.13439 D10 -0.01178 0.00000 0.00001 0.00005 0.00005 -0.01172 D11 3.13377 0.00000 0.00003 -0.00004 -0.00002 3.13375 D12 -0.01322 -0.00000 -0.00003 0.00001 -0.00002 -0.01324 D13 -3.03314 -0.00000 -0.00003 0.00007 0.00004 -3.03310 D14 0.00614 0.00001 0.00004 0.00002 0.00006 0.00620 D15 -3.12518 0.00000 0.00001 0.00001 0.00002 -3.12516 D16 0.01663 -0.00000 0.00001 -0.00003 -0.00002 0.01661 D17 -3.12869 0.00000 -0.00000 0.00005 0.00005 -3.12865 D18 3.02319 -0.00000 0.00002 -0.00011 -0.00009 3.02311 D19 -0.12213 0.00000 0.00001 -0.00003 -0.00002 -0.12215 D20 1.72649 -0.00000 -0.00000 -0.00008 -0.00009 1.72640 D21 -0.39147 -0.00000 -0.00003 -0.00007 -0.00011 -0.39158 D22 -2.47086 0.00000 0.00001 -0.00010 -0.00008 -2.47095 D23 -1.26731 -0.00000 -0.00001 -0.00001 -0.00002 -1.26732 D24 2.89792 0.00000 -0.00004 0.00000 -0.00004 2.89789 D25 0.81853 0.00000 0.00001 -0.00002 -0.00001 0.81852 D26 0.01999 0.00000 0.00004 -0.00004 0.00001 0.02000 D27 -3.06641 0.00000 -0.00001 0.00002 0.00001 -3.06640 D28 -0.01622 0.00000 -0.00001 -0.00001 -0.00002 -0.01624 D29 3.13124 0.00000 0.00006 0.00006 0.00012 3.13136 D30 1.18781 0.00000 -0.00004 -0.00007 -0.00011 1.18770 D31 -0.88681 -0.00001 -0.00004 -0.00012 -0.00016 -0.88697 D32 -2.98623 -0.00000 -0.00013 0.00003 -0.00010 -2.98633 D33 -3.00477 0.00000 -0.00004 -0.00004 -0.00007 -3.00484 D34 1.20380 -0.00000 -0.00004 -0.00008 -0.00012 1.20367 D35 -0.89563 -0.00000 -0.00013 0.00007 -0.00006 -0.89568 D36 -0.91280 0.00001 -0.00007 0.00003 -0.00004 -0.91284 D37 -2.98742 0.00000 -0.00007 -0.00002 -0.00009 -2.98751 D38 1.19634 0.00000 -0.00016 0.00014 -0.00002 1.19632 D39 -0.08400 -0.00001 0.00005 -0.00013 -0.00009 -0.08409 D40 -3.10306 -0.00001 -0.00003 -0.00001 -0.00004 -3.10310 D41 1.91120 0.00000 0.00008 -0.00012 -0.00005 1.91116 D42 -1.10786 0.00000 0.00000 -0.00000 0.00000 -1.10785 D43 -2.25949 -0.00001 0.00016 -0.00034 -0.00018 -2.25967 D44 1.00464 -0.00001 0.00009 -0.00022 -0.00013 1.00451 D45 0.20856 -0.00001 -0.00008 -0.00015 -0.00024 0.20833 D46 -2.95859 -0.00000 -0.00016 -0.00001 -0.00018 -2.95877 D47 -1.81543 -0.00001 -0.00003 -0.00023 -0.00026 -1.81569 D48 1.30060 -0.00001 -0.00011 -0.00009 -0.00020 1.30040 D49 2.37483 0.00000 -0.00017 0.00005 -0.00012 2.37471 D50 -0.79233 0.00001 -0.00026 0.00019 -0.00006 -0.79239 D51 -3.04074 0.00000 -0.00009 0.00013 0.00004 -3.04070 D52 0.04452 -0.00000 0.00002 -0.00002 -0.00000 0.04452 D53 -0.01772 0.00000 -0.00001 0.00000 -0.00001 -0.01773 D54 3.06754 -0.00000 0.00010 -0.00015 -0.00005 3.06749 D55 -0.01036 -0.00000 0.00007 -0.00008 -0.00002 -0.01038 D56 3.06926 -0.00000 0.00015 -0.00022 -0.00007 3.06919 D57 -3.03112 -0.00000 -0.00001 0.00004 0.00003 -3.03109 D58 0.04851 -0.00000 0.00007 -0.00009 -0.00002 0.04849 D59 -3.13971 -0.00000 -0.00005 -0.00002 -0.00006 -3.13977 D60 -0.03648 0.00000 -0.00004 0.00008 0.00004 -0.03644 D61 0.05673 0.00000 -0.00016 0.00013 -0.00003 0.05670 D62 -3.12323 0.00000 -0.00015 0.00022 0.00007 -3.12316 D63 -3.11999 -0.00000 0.00005 0.00001 0.00007 -3.11992 D64 0.05989 -0.00000 0.00011 -0.00010 0.00001 0.05991 D65 0.06041 -0.00000 0.00005 -0.00008 -0.00004 0.06037 D66 -3.04290 -0.00000 0.00011 -0.00020 -0.00009 -3.04299 D67 -0.02952 0.00000 0.00000 0.00000 0.00001 -0.02952 D68 3.07191 0.00000 -0.00006 0.00012 0.00006 3.07198 D69 3.05360 0.00000 0.00002 -0.00005 -0.00003 3.05357 D70 -0.02455 0.00000 -0.00007 0.00009 0.00002 -0.02453 D71 0.03392 -0.00000 -0.00017 0.00017 -0.00000 0.03392 D72 3.11317 0.00000 -0.00012 0.00011 -0.00001 3.11316 D73 -3.08255 -0.00000 -0.00009 0.00003 -0.00006 -3.08261 D74 -0.00330 -0.00000 -0.00004 -0.00003 -0.00006 -0.00337 D75 0.00487 -0.00000 -0.00003 0.00006 0.00002 0.00490 D76 3.14028 -0.00000 -0.00010 -0.00002 -0.00012 3.14016 D77 -3.12649 -0.00000 0.00022 -0.00005 0.00017 -3.12632 D78 0.00892 -0.00000 0.00015 -0.00013 0.00003 0.00895 D79 -3.08748 0.00000 0.00177 0.00006 0.00183 -3.08565 D80 0.05117 0.00001 0.00172 0.00010 0.00182 0.05299 D81 0.06062 0.00001 0.00184 0.00015 0.00198 0.06260 D82 -3.08392 0.00001 0.00179 0.00018 0.00198 -3.08195 D83 3.14030 0.00000 -0.00002 0.00002 0.00000 3.14030 D84 0.00424 0.00000 0.00012 0.00001 0.00013 0.00437 D85 0.00164 -0.00000 0.00003 -0.00002 0.00001 0.00165 D86 -3.13442 0.00000 0.00016 -0.00002 0.00014 -3.13428 D87 -3.14045 -0.00000 0.00001 -0.00001 -0.00000 -3.14045 D88 0.00152 -0.00000 0.00003 -0.00003 -0.00000 0.00152 D89 -0.00173 0.00000 -0.00003 0.00002 -0.00001 -0.00174 D90 3.14024 -0.00000 -0.00001 0.00000 -0.00001 3.14023 D91 -0.00062 -0.00000 -0.00001 -0.00001 -0.00002 -0.00065 D92 -3.14023 0.00000 0.00003 0.00002 0.00005 -3.14018 D93 3.13554 -0.00000 -0.00014 -0.00001 -0.00015 3.13539 D94 -0.00407 0.00000 -0.00010 0.00002 -0.00008 -0.00415 D95 -0.00033 0.00000 0.00000 0.00003 0.00004 -0.00029 D96 -3.14056 0.00000 0.00002 0.00005 0.00008 -3.14048 D97 3.13929 0.00000 -0.00004 0.00001 -0.00004 3.13925 D98 -0.00094 0.00000 -0.00002 0.00002 0.00001 -0.00094 D99 0.00024 -0.00000 -0.00001 -0.00003 -0.00004 0.00020 D100 -3.14132 -0.00000 -0.00003 -0.00002 -0.00004 -3.14137 D101 3.14047 -0.00000 -0.00003 -0.00005 -0.00008 3.14039 D102 -0.00109 -0.00000 -0.00005 -0.00004 -0.00009 -0.00118 D103 0.00080 0.00000 0.00002 -0.00000 0.00002 0.00082 D104 -3.14117 0.00000 0.00000 0.00002 0.00002 -3.14115 D105 -3.14082 -0.00000 0.00004 -0.00001 0.00003 -3.14079 D106 0.00039 0.00000 0.00002 0.00001 0.00003 0.00042 Item Value Threshold Converged? Maximum Force 0.000045 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.006339 0.000006 NO RMS Displacement 0.001047 0.000004 NO Predicted change in Energy=-6.805422D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175893 5.357336 7.775132 2 9 0 0.039250 7.367633 1.070865 3 9 0 2.829498 10.167496 4.824937 4 8 0 2.569737 5.935513 5.052450 5 1 0 1.620190 5.752583 5.047245 6 7 0 4.946045 6.168449 1.651790 7 7 0 4.798817 8.214983 2.635843 8 7 0 4.641597 7.222462 3.554985 9 7 0 1.773214 7.738315 8.786661 10 7 0 0.082438 9.097287 16.079517 11 6 0 4.981324 7.522473 1.521082 12 6 0 4.720625 6.019778 2.946397 13 6 0 4.279968 7.531887 4.917322 14 6 0 2.760450 7.335216 5.157101 15 6 0 1.972823 8.099827 4.048047 16 6 0 1.291222 7.382746 3.062941 17 6 0 0.697222 8.073935 2.015718 18 6 0 0.724089 9.467873 1.940233 19 6 0 1.426583 10.159651 2.906088 20 6 0 2.046197 9.486949 3.925135 21 6 0 2.370829 7.854652 6.483719 22 6 0 2.086766 7.135501 7.626823 23 6 0 1.806222 5.512951 9.415961 24 6 0 1.626343 6.854166 9.786488 25 6 0 1.295640 7.315234 11.137448 26 6 0 1.201664 6.420493 12.213758 27 6 0 0.889635 6.872907 13.484657 28 6 0 0.665123 8.241133 13.701764 29 6 0 0.757835 9.145213 12.631465 30 6 0 1.070456 8.681536 11.365656 31 6 0 0.345142 8.711439 15.007901 32 1 0 5.156073 8.018872 0.576365 33 1 0 4.611577 5.090830 3.486750 34 1 0 1.257622 6.300067 3.066530 35 1 0 0.162144 9.958135 1.146441 36 1 0 2.317853 8.932598 6.595304 37 1 0 1.725428 4.634315 10.041524 38 1 0 1.377656 5.360055 12.066091 39 1 0 0.819802 6.176280 14.312676 40 1 0 0.584094 10.202164 12.801815 41 1 0 1.144678 9.372267 10.533005 42 1 0 4.565606 8.563966 5.111413 43 1 0 4.819631 6.868833 5.597957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318041 0.000000 3 F 5.680535 5.451401 0.000000 4 O 2.811120 4.930249 4.246046 0.000000 5 H 2.811830 4.573769 4.582936 0.967021 0.000000 6 N 6.769561 5.084501 5.526392 4.155188 4.771097 7 N 6.438802 5.081401 3.533081 4.000596 4.688491 8 N 5.231446 5.231971 3.683708 2.862034 3.676450 9 N 2.618092 7.916915 4.765701 4.222425 4.236718 10 N 9.345191 15.108051 11.634313 11.737958 11.630251 11 C 7.188281 4.964953 4.747837 4.561222 5.183006 12 C 5.498288 5.220116 4.930400 3.011458 3.754685 13 C 4.162076 5.727644 3.009789 2.343408 3.202690 14 C 3.332837 4.909512 2.852527 1.416506 1.953711 15 C 4.631809 3.624697 2.369114 2.459550 2.575326 16 C 5.204774 2.352877 3.636723 2.772585 2.589037 17 C 6.537371 1.350754 4.101378 4.159435 3.928193 18 C 7.283563 2.373986 3.639195 5.056666 4.925434 19 C 6.879773 3.617748 2.377017 4.874116 4.903497 20 C 5.647389 4.082425 1.373443 3.762663 3.922513 21 C 2.818215 5.913750 2.882912 2.402330 2.654357 22 C 1.786564 6.872175 4.194664 2.881081 2.963845 23 C 1.689141 8.729414 6.617355 4.449915 4.379237 24 C 2.566721 8.873815 6.086273 4.913759 4.865588 25 C 3.989158 10.144819 7.094780 6.368214 6.295854 26 C 4.666994 11.243325 8.443018 7.306926 7.209728 27 C 6.045668 12.452717 9.466157 8.648906 8.542761 28 C 6.761929 12.676527 9.337743 9.151725 9.055702 29 C 6.320038 11.718516 8.141174 8.427730 8.353082 30 C 5.016389 10.429403 6.934212 7.045924 6.985935 31 C 8.180135 14.005012 10.582291 10.571925 10.468775 32 H 8.233316 5.181749 5.299048 5.573586 6.134110 33 H 4.939008 5.650355 5.544284 2.708139 3.438235 34 H 4.889058 2.570371 4.529878 2.407992 2.086726 35 H 8.316374 2.594516 4.548620 6.102040 5.918517 36 H 3.767578 6.177425 2.218322 3.380290 3.604957 37 H 2.421201 9.528219 7.684259 5.224638 5.119025 38 H 4.364576 11.256851 8.812130 7.137462 7.033995 39 H 6.726748 13.318188 10.487415 9.427196 9.309584 40 H 7.160567 12.080836 8.286955 9.066407 9.000312 41 H 4.978849 9.735123 6.004418 6.624088 6.589520 42 H 4.805060 6.184266 2.380640 3.300869 4.072281 43 H 3.743536 6.602682 3.929296 2.496135 3.433034 6 7 8 9 10 6 N 0.000000 7 N 2.275595 0.000000 8 N 2.196766 1.361851 0.000000 9 N 7.964780 6.871248 5.988669 0.000000 10 N 15.504582 14.274280 13.459747 7.608631 0.000000 11 C 1.360775 1.324979 2.083790 7.945262 15.441086 12 C 1.322469 2.218442 1.350213 6.763822 14.264034 13 C 3.600878 2.437411 1.443081 4.614999 12.027648 14 C 4.292478 3.359415 2.473500 3.782966 11.383137 15 C 4.279290 3.161301 2.852234 4.756574 12.219850 16 C 4.101657 3.630187 3.390105 5.754973 13.184539 17 C 4.670740 4.150606 4.318847 6.864114 14.114377 18 C 5.366032 4.319376 4.795431 7.139021 14.158687 19 C 5.467134 3.902144 4.402778 6.369000 13.284373 20 C 4.958796 3.295010 3.464248 5.173652 12.318165 21 C 5.729097 4.564112 3.759459 2.382062 9.942847 22 C 6.694153 5.781902 4.807764 1.344218 8.905838 23 C 8.400626 7.888385 6.731480 2.312867 7.760275 24 C 8.812714 7.940286 6.932462 1.342738 6.856927 25 C 10.228307 9.238998 8.288412 2.435831 5.391810 26 C 11.208884 10.387308 9.351505 3.715955 4.833423 27 C 12.528666 11.609464 10.620631 4.858067 3.511798 28 C 12.954697 11.812820 10.945646 5.063490 2.593497 29 C 12.122520 10.821614 10.057985 4.218160 3.513904 30 C 10.756160 9.504103 8.711402 2.834563 4.834202 31 C 14.353425 13.158629 12.322575 6.456794 1.168868 32 H 2.150515 2.099414 3.125881 8.884335 16.347858 33 H 2.154115 3.243368 2.132935 6.569212 13.969344 34 H 3.952629 4.048760 3.541283 5.920666 13.362010 35 H 6.123953 5.172585 5.774989 8.117642 14.958080 36 H 6.243897 4.727313 4.191407 2.554406 9.745485 37 H 9.116665 8.781288 7.568206 3.348399 7.686018 38 H 11.038322 10.429982 9.303805 4.070288 5.634898 39 H 13.316305 12.503492 11.464228 5.821150 3.492522 40 H 12.634101 11.183012 10.528334 4.858602 3.495102 41 H 10.177957 8.778223 8.095854 2.472766 5.654004 42 H 4.225190 2.510902 2.056180 4.688987 11.860966 43 H 4.009832 3.253717 2.080982 4.494940 11.716232 11 12 13 14 15 11 C 0.000000 12 C 2.087481 0.000000 13 C 3.467915 2.522935 0.000000 14 C 4.264736 3.234173 1.550841 0.000000 15 C 3.971142 3.618102 2.530043 1.560445 0.000000 16 C 4.001712 3.692164 3.520452 2.558593 1.396145 17 C 4.347678 4.612320 4.642111 3.830261 2.399623 18 C 4.699395 5.373456 5.025473 4.363855 2.806023 19 C 4.637793 5.290641 4.369440 3.850155 2.417710 20 C 4.272424 4.486845 3.129926 2.580282 1.394489 21 C 5.617187 4.626117 2.490500 1.477002 2.480124 22 C 6.768182 5.485294 3.508369 2.567736 3.708173 23 C 8.743487 7.113782 5.516637 4.729598 5.961056 24 C 8.945359 7.553650 5.586574 4.790494 5.882297 25 C 10.300568 8.972293 6.902399 6.157160 7.164758 26 C 11.394451 9.921071 7.996820 7.284432 8.372197 27 C 12.660607 11.245410 9.237307 8.547624 9.577486 28 C 12.942761 11.707239 9.525574 8.844340 9.742910 29 C 11.996322 10.921199 8.632279 7.946866 8.731786 30 C 10.656169 9.554717 7.294084 6.573797 7.395948 31 C 14.310909 13.109912 10.894677 10.235525 11.096928 32 H 1.081407 3.130981 4.455180 5.214359 4.710862 33 H 3.148563 1.080193 2.848730 3.354700 4.041305 34 H 4.212914 3.476404 3.751985 2.774980 2.171181 35 H 5.412698 6.287309 6.087915 5.451265 3.892452 36 H 5.901717 5.250940 2.937263 2.194528 2.702049 37 H 9.567667 7.825059 6.417090 5.676595 6.927679 38 H 11.351637 9.735476 8.015308 7.317617 8.494092 39 H 13.518704 12.018037 10.103618 9.430472 10.506764 40 H 12.400456 11.477478 9.107968 8.449708 9.109162 41 H 9.967764 9.032342 6.689763 5.971653 6.660300 42 H 3.761384 3.344282 1.088323 2.184149 2.840546 43 H 4.132106 2.785942 1.092767 2.156871 3.467259 16 17 18 19 20 16 C 0.000000 17 C 1.388256 0.000000 18 C 2.435132 1.396238 0.000000 19 C 2.784623 2.382212 1.380193 0.000000 20 C 2.396047 2.731706 2.384989 1.369272 0.000000 21 C 3.618006 4.776199 5.094850 4.359365 3.052234 22 C 4.639293 5.856278 6.295567 5.645057 4.385596 23 C 6.642457 7.908990 8.526367 8.007147 6.782288 24 C 6.752613 7.920604 8.319210 7.635839 6.439199 25 C 8.074790 9.172768 9.463049 8.709945 7.569487 26 C 9.201707 10.343518 10.726599 10.033176 8.877932 27 C 10.441905 11.533259 11.833638 11.090407 9.977741 28 C 10.691744 11.687286 11.825481 10.991231 9.951980 29 C 9.744098 10.669835 10.696153 9.800983 8.807771 30 C 8.406585 9.377090 9.464507 8.595111 7.547325 31 C 12.055811 13.012578 13.095028 12.236041 11.239338 32 H 4.639482 4.685736 4.858212 4.890771 4.800088 33 H 4.056754 5.136636 6.054980 6.014507 5.108740 34 H 1.083206 2.136554 3.404144 3.866611 3.393417 35 H 3.403002 2.142933 1.089149 2.176183 3.390105 36 H 3.991692 4.933189 4.949373 3.988776 2.740603 37 H 7.512858 8.792142 9.486669 9.029568 7.814165 38 H 9.227971 10.432551 10.946886 10.341381 9.151686 39 H 11.324060 12.443122 12.803168 12.097342 10.971125 40 H 10.163406 10.994637 10.887275 9.931616 9.024673 41 H 7.731851 8.627285 8.603590 7.672633 6.670070 42 H 4.038950 4.978741 5.062676 4.154893 2.933697 43 H 4.374938 5.592760 6.075148 5.439523 4.164709 21 22 23 24 25 21 C 0.000000 22 C 1.380057 0.000000 23 C 3.794785 2.431540 0.000000 24 C 3.530370 2.226048 1.403034 0.000000 25 C 4.806682 3.603147 2.544098 1.465279 0.000000 26 C 6.021388 4.725951 3.002797 2.502013 1.402796 27 C 7.222942 5.984672 4.386787 3.770882 2.422785 28 C 7.426909 6.336276 5.207032 4.263451 2.798314 29 C 6.485528 5.554407 4.963054 3.754611 2.422838 30 C 5.119376 4.171568 3.792439 2.478319 1.403413 31 C 8.803362 7.745782 6.605669 5.688066 4.222943 32 H 6.533099 7.740152 9.779551 9.931863 11.266522 33 H 4.652041 5.262657 6.572956 7.190805 8.629982 34 H 3.915756 4.709746 6.421510 6.752837 8.134600 35 H 6.147314 7.325762 9.531402 9.296715 10.396632 36 H 1.085000 2.084944 4.462271 3.870623 4.928676 37 H 4.842013 3.495322 1.081599 2.236648 2.927984 38 H 6.194536 4.833440 2.688909 2.736933 2.166063 39 H 8.155684 6.872112 5.038933 4.647195 3.406716 40 H 6.972917 6.200240 5.911541 4.624670 3.407459 41 H 4.494810 3.786362 4.071823 2.670229 2.149308 42 H 2.683915 3.809521 5.954161 5.780918 6.968866 43 H 2.784429 3.414083 5.049377 5.266981 6.580558 26 27 28 29 30 26 C 0.000000 27 C 1.384639 0.000000 28 C 2.411797 1.403418 0.000000 29 C 2.792054 2.430779 1.404101 0.000000 30 C 2.418431 2.791774 2.411566 1.383836 0.000000 31 C 3.713394 2.448866 1.424630 2.450699 3.713883 32 H 12.394398 13.643304 13.874226 12.881715 11.555959 33 H 9.463413 10.816044 11.394973 10.719849 9.354671 34 H 9.148192 10.440351 10.827142 9.991628 8.636082 35 H 11.665377 12.738895 12.682161 11.529157 10.338621 36 H 6.254884 7.331120 7.328807 6.238116 4.937133 37 H 2.860657 4.191063 5.246974 5.290768 4.308399 38 H 1.085038 2.130544 3.388766 3.877015 3.408404 39 H 2.147304 1.084334 2.158878 3.412459 3.876089 40 H 3.876627 3.412269 2.159194 1.084596 2.147419 41 H 3.397227 3.876094 3.398599 2.145865 1.084401 42 H 8.145790 9.299659 9.439922 8.449150 7.165574 43 H 7.553775 8.811636 9.209497 8.435065 7.113969 31 32 33 34 35 31 C 0.000000 32 H 15.228065 0.000000 33 H 12.808130 4.164162 0.000000 34 H 12.216533 4.934890 3.589966 0.000000 35 H 13.918614 5.387491 6.997512 4.274141 0.000000 36 H 8.643627 6.716995 5.448253 4.528417 5.948858 37 H 6.572140 10.621384 7.176582 7.186384 10.483769 38 H 4.577347 12.383842 9.172558 9.049316 11.910439 39 H 2.671268 14.521868 11.521998 11.255346 13.714397 40 H 2.673233 13.233722 11.362957 10.509794 11.665562 41 H 4.593545 10.819318 8.944260 8.074615 9.456013 42 H 10.759858 4.605697 3.834621 4.499950 6.087298 43 H 10.581271 5.162574 2.767992 4.406760 7.145066 36 37 38 39 40 36 H 0.000000 37 H 5.540996 0.000000 38 H 6.601252 2.178649 0.000000 39 H 8.330622 4.630394 2.454500 0.000000 40 H 6.567990 6.318448 4.961557 4.306507 0.000000 41 H 4.132206 4.798646 4.301450 4.960423 2.480017 42 H 2.718496 6.914822 8.294312 10.217403 8.813535 43 H 3.393040 5.857683 7.480665 9.613771 8.997023 41 42 43 41 H 0.000000 42 H 6.461405 0.000000 43 H 6.642827 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): 0.3450059 0.0570270 0.0542955 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 2809.4656786849 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-23567.chk" B after Tr= -0.001671 0.000905 -0.000487 Rot= 1.000000 -0.000015 0.000005 0.000062 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 2163. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2300 2121. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2163. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2927 958. Error on total polarization charges = 0.00968 SCF Done: E(RM06L) = -1754.61722683 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 -0.000000592 0.000006621 -0.000019038 2 9 -0.000009319 -0.000002677 -0.000007177 3 9 -0.000014014 -0.000000522 -0.000011406 4 8 0.000018511 0.000048842 -0.000014209 5 1 -0.000020073 -0.000005634 0.000011064 6 7 0.000000459 0.000002357 -0.000000206 7 7 -0.000006589 -0.000004891 0.000011095 8 7 0.000010877 0.000013834 -0.000005045 9 7 -0.000003753 -0.000002772 0.000008956 10 7 0.000012187 0.000001627 -0.000007561 11 6 0.000006800 -0.000022706 0.000006312 12 6 -0.000000349 0.000006419 -0.000001561 13 6 0.000007593 0.000006060 -0.000003152 14 6 -0.000011515 -0.000070904 0.000036714 15 6 -0.000012820 0.000059239 -0.000047411 16 6 -0.000007529 -0.000021605 0.000003032 17 6 0.000024028 0.000013251 0.000020530 18 6 0.000000581 -0.000005179 -0.000001960 19 6 -0.000014730 -0.000011285 -0.000021707 20 6 0.000033368 -0.000018393 0.000041422 21 6 0.000011077 0.000005575 -0.000005821 22 6 0.000002567 -0.000004284 -0.000006117 23 6 -0.000007460 0.000000703 0.000021206 24 6 0.000000824 -0.000000016 -0.000010211 25 6 -0.000002056 0.000000285 -0.000003419 26 6 -0.000007048 0.000012641 0.000013566 27 6 0.000001419 0.000003834 -0.000015103 28 6 0.000008435 0.000007212 -0.000001844 29 6 0.000002736 -0.000013038 0.000000119 30 6 -0.000004028 0.000001400 0.000002375 31 6 -0.000030383 0.000003936 0.000009196 32 1 0.000003018 -0.000001596 -0.000001978 33 1 -0.000000237 -0.000008755 -0.000003864 34 1 0.000004420 -0.000001665 -0.000000537 35 1 0.000007885 0.000007169 -0.000002986 36 1 0.000000334 -0.000000222 -0.000000428 37 1 -0.000000651 -0.000000528 0.000004436 38 1 -0.000002029 -0.000004501 -0.000003015 39 1 -0.000003672 -0.000000824 0.000005983 40 1 -0.000001765 0.000007988 0.000000487 41 1 0.000000118 0.000002612 -0.000003915 42 1 -0.000002446 0.000000322 0.000000836 43 1 0.000005820 -0.000009932 0.000002342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070904 RMS 0.000014618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042915 RMS 0.000006857 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= -5.97D-08 DEPred=-6.81D-08 R= 8.77D-01 Trust test= 8.77D-01 RLast= 3.99D-03 DXMaxT set to 3.80D-01 ITU= 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00169 0.00587 0.00973 0.01111 0.01177 Eigenvalues --- 0.01237 0.01522 0.01580 0.01681 0.01780 Eigenvalues --- 0.01801 0.01827 0.02005 0.02040 0.02049 Eigenvalues --- 0.02117 0.02123 0.02127 0.02170 0.02172 Eigenvalues --- 0.02181 0.02192 0.02206 0.02207 0.02213 Eigenvalues --- 0.02230 0.02279 0.02295 0.02316 0.02359 Eigenvalues --- 0.02446 0.02479 0.02482 0.03210 0.03569 Eigenvalues --- 0.05036 0.05228 0.05514 0.06978 0.07278 Eigenvalues --- 0.08346 0.08545 0.09306 0.12623 0.13611 Eigenvalues --- 0.15787 0.15934 0.15993 0.15999 0.16000 Eigenvalues --- 0.16003 0.16005 0.16020 0.16049 0.16148 Eigenvalues --- 0.16505 0.17393 0.20608 0.22058 0.22665 Eigenvalues --- 0.22973 0.23365 0.23487 0.23559 0.23769 Eigenvalues --- 0.23983 0.24013 0.24682 0.24934 0.24971 Eigenvalues --- 0.25007 0.25042 0.25610 0.25895 0.26105 Eigenvalues --- 0.26520 0.28109 0.30418 0.32838 0.34133 Eigenvalues --- 0.34341 0.34712 0.34844 0.35049 0.35081 Eigenvalues --- 0.35140 0.35173 0.35290 0.35435 0.35597 Eigenvalues --- 0.35687 0.36114 0.36861 0.38327 0.38857 Eigenvalues --- 0.40244 0.41000 0.41439 0.41837 0.42291 Eigenvalues --- 0.43574 0.44197 0.44439 0.45180 0.45481 Eigenvalues --- 0.45860 0.46462 0.46661 0.46729 0.48769 Eigenvalues --- 0.48872 0.49909 0.50887 0.51152 0.52550 Eigenvalues --- 0.53233 0.53844 0.54600 0.54871 0.56062 Eigenvalues --- 0.59122 0.66135 1.22468 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-7.89341344D-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: 1.25328 0.07687 -0.45640 0.03539 0.09086 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00036182 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37612 -0.00000 0.00001 -0.00005 -0.00004 3.37608 R2 3.19201 0.00002 0.00002 0.00002 0.00004 3.19206 R3 2.55256 0.00001 -0.00000 0.00003 0.00003 2.55259 R4 2.59543 -0.00002 -0.00005 -0.00005 -0.00011 2.59532 R5 1.82741 0.00002 0.00004 0.00000 0.00004 1.82745 R6 2.67681 -0.00004 -0.00002 -0.00009 -0.00011 2.67670 R7 2.57149 -0.00001 0.00000 -0.00002 -0.00002 2.57147 R8 2.49910 -0.00001 -0.00001 0.00002 0.00001 2.49911 R9 2.57353 -0.00001 -0.00001 -0.00001 -0.00002 2.57350 R10 2.50385 0.00001 -0.00001 0.00002 0.00001 2.50386 R11 2.55153 0.00001 0.00000 -0.00001 -0.00000 2.55153 R12 2.72703 0.00000 -0.00001 0.00004 0.00003 2.72705 R13 2.54020 0.00001 -0.00001 0.00001 0.00000 2.54021 R14 2.53741 -0.00000 -0.00001 0.00002 0.00001 2.53741 R15 2.20884 -0.00001 -0.00001 -0.00000 -0.00001 2.20883 R16 2.04356 0.00000 0.00002 -0.00000 0.00002 2.04358 R17 2.04127 0.00000 0.00003 -0.00001 0.00002 2.04129 R18 2.93067 0.00001 -0.00004 0.00007 0.00004 2.93070 R19 2.05663 0.00000 0.00004 -0.00001 0.00002 2.05666 R20 2.06503 0.00001 0.00003 0.00000 0.00003 2.06506 R21 2.94881 0.00003 0.00004 0.00013 0.00017 2.94899 R22 2.79113 -0.00000 0.00001 -0.00007 -0.00006 2.79107 R23 2.63833 0.00000 0.00001 0.00000 0.00001 2.63835 R24 2.63520 -0.00002 -0.00002 -0.00004 -0.00006 2.63515 R25 2.62342 -0.00001 -0.00000 -0.00001 -0.00001 2.62341 R26 2.04696 0.00000 0.00002 -0.00001 0.00001 2.04697 R27 2.63851 -0.00001 -0.00001 -0.00001 -0.00002 2.63848 R28 2.60819 -0.00001 -0.00002 -0.00000 -0.00003 2.60816 R29 2.05819 0.00000 0.00002 -0.00001 0.00001 2.05821 R30 2.58755 0.00002 0.00003 0.00004 0.00006 2.58761 R31 2.60793 0.00000 0.00001 -0.00000 0.00001 2.60794 R32 2.05035 -0.00000 0.00002 -0.00001 0.00001 2.05037 R33 2.65135 -0.00000 -0.00000 -0.00000 -0.00000 2.65134 R34 2.04393 0.00000 0.00002 -0.00001 0.00002 2.04394 R35 2.76898 0.00000 -0.00002 0.00001 -0.00001 2.76897 R36 2.65090 0.00000 -0.00001 0.00001 0.00000 2.65090 R37 2.65207 -0.00000 -0.00000 -0.00001 -0.00001 2.65206 R38 2.61659 -0.00001 -0.00001 -0.00000 -0.00001 2.61658 R39 2.05042 0.00001 0.00004 -0.00001 0.00003 2.05045 R40 2.65208 -0.00000 -0.00000 -0.00000 -0.00000 2.65207 R41 2.04909 0.00001 0.00003 -0.00000 0.00003 2.04912 R42 2.65337 -0.00000 -0.00001 -0.00000 -0.00002 2.65335 R43 2.69216 0.00001 0.00002 0.00000 0.00003 2.69219 R44 2.61507 0.00000 0.00000 0.00001 0.00001 2.61508 R45 2.04959 0.00001 0.00003 -0.00000 0.00002 2.04961 R46 2.04922 0.00000 0.00002 -0.00000 0.00002 2.04924 A1 1.54882 0.00000 -0.00001 0.00002 0.00001 1.54883 A2 1.89603 0.00000 -0.00003 0.00005 0.00001 1.89604 A3 1.78269 -0.00000 -0.00000 -0.00001 -0.00002 1.78267 A4 1.77504 -0.00000 -0.00004 0.00004 -0.00001 1.77503 A5 1.91580 -0.00000 0.00004 -0.00004 0.00000 1.91580 A6 2.10577 0.00000 -0.00002 0.00005 0.00003 2.10580 A7 2.25386 0.00000 -0.00002 -0.00001 -0.00003 2.25383 A8 1.95272 0.00000 -0.00001 0.00001 -0.00001 1.95271 A9 2.02159 0.00000 0.00003 -0.00002 0.00001 2.02160 A10 2.14701 -0.00000 -0.00002 0.00000 -0.00002 2.14700 A11 2.11454 -0.00000 -0.00001 0.00002 0.00000 2.11454 A12 1.92952 0.00000 -0.00003 0.00003 0.00001 1.92953 A13 2.21879 -0.00001 -0.00001 -0.00004 -0.00005 2.21874 A14 2.13487 0.00001 0.00004 0.00000 0.00004 2.13491 A15 1.94368 0.00001 -0.00002 0.00010 0.00008 1.94376 A16 1.88171 -0.00000 0.00004 -0.00004 -0.00000 1.88171 A17 1.91149 -0.00001 -0.00006 -0.00001 -0.00008 1.91142 A18 1.92820 -0.00001 -0.00002 -0.00002 -0.00003 1.92817 A19 1.88665 -0.00000 0.00004 -0.00001 0.00002 1.88667 A20 1.91210 0.00000 0.00003 -0.00002 0.00001 1.91211 A21 1.81915 0.00001 -0.00000 0.00008 0.00007 1.81922 A22 1.94305 -0.00001 -0.00000 -0.00000 -0.00000 1.94305 A23 1.95881 0.00000 0.00013 -0.00007 0.00006 1.95887 A24 1.89919 -0.00000 -0.00009 -0.00001 -0.00010 1.89909 A25 1.93129 -0.00001 -0.00005 -0.00003 -0.00008 1.93121 A26 1.91017 0.00001 0.00001 0.00004 0.00005 1.91022 A27 2.09005 -0.00003 -0.00002 -0.00009 -0.00011 2.08994 A28 2.12174 0.00001 -0.00002 0.00004 0.00003 2.12177 A29 2.06508 0.00002 0.00003 0.00005 0.00008 2.06516 A30 2.07765 -0.00001 -0.00002 -0.00002 -0.00003 2.07761 A31 2.12489 0.00000 0.00003 -0.00001 0.00002 2.12491 A32 2.07930 0.00001 -0.00002 0.00003 0.00001 2.07931 A33 2.06661 0.00000 0.00000 0.00000 0.00000 2.06661 A34 2.08701 -0.00001 -0.00001 -0.00001 -0.00002 2.08698 A35 2.12894 0.00001 0.00002 0.00000 0.00002 2.12896 A36 2.06275 -0.00000 -0.00002 -0.00001 -0.00003 2.06273 A37 2.07016 0.00001 0.00004 0.00003 0.00007 2.07023 A38 2.14960 -0.00001 -0.00002 -0.00002 -0.00004 2.14955 A39 2.10005 0.00001 0.00005 0.00003 0.00008 2.10012 A40 2.05460 0.00002 0.00003 0.00007 0.00009 2.05469 A41 2.09696 -0.00000 0.00002 -0.00001 0.00002 2.09697 A42 2.12996 -0.00002 -0.00005 -0.00005 -0.00011 2.12985 A43 2.23318 -0.00001 0.00006 -0.00009 -0.00003 2.23315 A44 2.04277 0.00000 -0.00001 0.00004 0.00004 2.04281 A45 2.00697 0.00000 -0.00005 0.00005 0.00000 2.00698 A46 1.96747 -0.00000 0.00002 -0.00000 0.00001 1.96748 A47 2.18602 -0.00000 0.00002 -0.00006 -0.00003 2.18599 A48 2.12823 0.00001 -0.00004 0.00007 0.00002 2.12825 A49 1.95267 -0.00001 -0.00001 -0.00002 -0.00002 1.95265 A50 2.09825 0.00001 0.00002 0.00000 0.00002 2.09827 A51 2.23222 0.00000 -0.00001 0.00002 0.00000 2.23222 A52 2.00290 0.00000 0.00002 -0.00000 0.00001 2.00292 A53 2.09904 -0.00000 -0.00002 0.00001 -0.00001 2.09903 A54 2.18123 -0.00000 0.00000 -0.00000 0.00000 2.18123 A55 2.11978 0.00000 -0.00002 0.00001 -0.00001 2.11977 A56 2.08573 0.00000 0.00002 -0.00000 0.00002 2.08575 A57 2.07767 -0.00000 0.00000 -0.00001 -0.00001 2.07767 A58 2.10706 0.00000 -0.00001 0.00001 0.00000 2.10707 A59 2.10375 -0.00000 -0.00001 -0.00001 -0.00002 2.10373 A60 2.07236 0.00000 0.00002 0.00000 0.00002 2.07238 A61 2.09046 0.00000 0.00001 -0.00001 0.00001 2.09046 A62 2.10075 0.00000 -0.00000 0.00001 0.00000 2.10075 A63 2.09198 -0.00000 -0.00001 -0.00000 -0.00001 2.09197 A64 2.09354 -0.00000 -0.00001 -0.00000 -0.00001 2.09353 A65 2.09394 0.00000 0.00000 0.00000 0.00000 2.09395 A66 2.09570 0.00000 0.00000 0.00000 0.00001 2.09571 A67 2.09027 0.00000 0.00000 0.00001 0.00001 2.09028 A68 2.09113 -0.00000 -0.00001 0.00000 -0.00001 2.09113 A69 2.10178 -0.00000 0.00000 -0.00001 -0.00000 2.10178 A70 2.10737 -0.00000 -0.00000 0.00000 -0.00000 2.10737 A71 2.07634 -0.00000 0.00001 0.00001 0.00001 2.07636 A72 2.09947 0.00000 -0.00000 -0.00001 -0.00001 2.09946 A73 3.14159 0.00000 0.00005 -0.00003 0.00001 3.14160 A74 3.14141 0.00002 0.00003 0.00069 0.00073 3.14214 D1 -0.01458 -0.00000 0.00001 -0.00008 -0.00007 -0.01465 D2 3.06965 -0.00000 -0.00009 0.00005 -0.00004 3.06961 D3 0.00532 0.00000 -0.00001 0.00008 0.00007 0.00539 D4 3.13743 0.00000 -0.00004 0.00007 0.00004 3.13747 D5 -2.98118 -0.00001 -0.00009 -0.00058 -0.00067 -2.98186 D6 -0.93665 -0.00001 -0.00020 -0.00055 -0.00075 -0.93741 D7 1.21133 -0.00000 -0.00010 -0.00055 -0.00065 1.21068 D8 0.00324 -0.00000 0.00004 -0.00012 -0.00008 0.00316 D9 3.13439 0.00000 -0.00003 0.00003 0.00000 3.13439 D10 -0.01172 -0.00000 -0.00002 0.00005 0.00002 -0.01170 D11 3.13375 0.00000 -0.00005 0.00007 0.00002 3.13377 D12 -0.01324 -0.00000 0.00002 -0.00010 -0.00008 -0.01332 D13 -3.03310 -0.00000 0.00007 -0.00011 -0.00004 -3.03314 D14 0.00620 0.00000 -0.00004 0.00014 0.00010 0.00629 D15 -3.12516 0.00000 0.00003 -0.00001 0.00002 -3.12514 D16 0.01661 0.00000 0.00000 0.00003 0.00003 0.01664 D17 -3.12865 0.00000 0.00003 0.00001 0.00004 -3.12861 D18 3.02311 0.00000 -0.00005 0.00005 -0.00000 3.02310 D19 -0.12215 0.00000 -0.00003 0.00003 0.00000 -0.12215 D20 1.72640 -0.00000 -0.00006 0.00001 -0.00005 1.72635 D21 -0.39158 0.00000 -0.00005 0.00000 -0.00005 -0.39163 D22 -2.47095 0.00000 -0.00007 0.00005 -0.00003 -2.47097 D23 -1.26732 -0.00000 -0.00001 0.00000 -0.00000 -1.26733 D24 2.89789 0.00000 0.00000 -0.00001 -0.00001 2.89788 D25 0.81852 0.00000 -0.00002 0.00004 0.00002 0.81854 D26 0.02000 0.00000 -0.00001 0.00006 0.00004 0.02004 D27 -3.06640 0.00000 0.00008 -0.00006 0.00002 -3.06638 D28 -0.01624 0.00000 0.00001 0.00000 0.00001 -0.01623 D29 3.13136 0.00000 0.00006 -0.00001 0.00005 3.13141 D30 1.18770 -0.00000 0.00002 0.00003 0.00005 1.18774 D31 -0.88697 0.00000 0.00007 -0.00000 0.00007 -0.88691 D32 -2.98633 -0.00000 0.00014 -0.00003 0.00012 -2.98621 D33 -3.00484 -0.00000 0.00004 0.00004 0.00008 -3.00477 D34 1.20367 0.00000 0.00009 0.00000 0.00009 1.20376 D35 -0.89568 0.00000 0.00017 -0.00002 0.00014 -0.89554 D36 -0.91284 -0.00000 0.00009 -0.00000 0.00008 -0.91276 D37 -2.98751 0.00000 0.00013 -0.00003 0.00010 -2.98741 D38 1.19632 0.00000 0.00021 -0.00006 0.00015 1.19647 D39 -0.08409 -0.00000 -0.00009 0.00009 -0.00001 -0.08410 D40 -3.10310 -0.00000 -0.00005 0.00003 -0.00003 -3.10313 D41 1.91116 0.00000 -0.00015 0.00017 0.00002 1.91118 D42 -1.10785 -0.00000 -0.00011 0.00011 -0.00000 -1.10785 D43 -2.25967 -0.00000 -0.00026 0.00015 -0.00011 -2.25978 D44 1.00451 -0.00000 -0.00022 0.00009 -0.00013 1.00437 D45 0.20833 0.00000 -0.00000 -0.00010 -0.00010 0.20823 D46 -2.95877 0.00000 0.00001 -0.00001 -0.00000 -2.95877 D47 -1.81569 -0.00000 -0.00005 -0.00013 -0.00018 -1.81587 D48 1.30040 -0.00000 -0.00004 -0.00004 -0.00008 1.30032 D49 2.37471 -0.00000 0.00009 -0.00012 -0.00003 2.37468 D50 -0.79239 0.00000 0.00010 -0.00003 0.00007 -0.79232 D51 -3.04070 0.00000 0.00005 0.00002 0.00007 -3.04063 D52 0.04452 -0.00000 -0.00003 0.00004 0.00001 0.04453 D53 -0.01773 0.00000 0.00000 0.00008 0.00009 -0.01765 D54 3.06749 0.00000 -0.00008 0.00010 0.00002 3.06751 D55 -0.01038 -0.00001 -0.00006 -0.00008 -0.00014 -0.01052 D56 3.06919 -0.00000 -0.00009 -0.00002 -0.00011 3.06908 D57 -3.03109 -0.00000 -0.00002 -0.00013 -0.00015 -3.03124 D58 0.04849 -0.00000 -0.00005 -0.00008 -0.00012 0.04837 D59 -3.13977 0.00000 -0.00008 0.00011 0.00003 -3.13974 D60 -0.03644 -0.00000 0.00004 -0.00003 0.00002 -0.03643 D61 0.05670 0.00000 -0.00000 0.00009 0.00009 0.05679 D62 -3.12316 0.00000 0.00012 -0.00004 0.00008 -3.12308 D63 -3.11992 -0.00000 0.00007 -0.00018 -0.00011 -3.12003 D64 0.05991 -0.00000 0.00002 -0.00017 -0.00015 0.05976 D65 0.06037 -0.00000 -0.00005 -0.00005 -0.00010 0.06027 D66 -3.04299 -0.00000 -0.00010 -0.00003 -0.00013 -3.04312 D67 -0.02952 0.00000 0.00001 0.00006 0.00007 -0.02945 D68 3.07198 0.00000 0.00007 0.00004 0.00011 3.07209 D69 3.05357 0.00000 0.00001 0.00007 0.00007 3.05365 D70 -0.02453 -0.00000 0.00004 0.00000 0.00004 -0.02449 D71 0.03392 0.00000 0.00010 0.00001 0.00010 0.03402 D72 3.11316 0.00000 -0.00001 0.00014 0.00013 3.11330 D73 -3.08261 0.00000 0.00009 -0.00008 0.00001 -3.08261 D74 -0.00337 0.00000 -0.00002 0.00005 0.00003 -0.00333 D75 0.00490 -0.00000 0.00000 -0.00007 -0.00006 0.00483 D76 3.14016 -0.00000 -0.00006 -0.00005 -0.00010 3.14006 D77 -3.12632 -0.00000 0.00003 -0.00006 -0.00003 -3.12635 D78 0.00895 -0.00000 -0.00002 -0.00004 -0.00007 0.00888 D79 -3.08565 0.00000 0.00053 0.00003 0.00056 -3.08509 D80 0.05299 0.00000 0.00054 0.00002 0.00056 0.05355 D81 0.06260 0.00000 0.00059 0.00001 0.00060 0.06320 D82 -3.08195 0.00000 0.00060 -0.00000 0.00060 -3.08134 D83 3.14030 -0.00000 0.00001 -0.00001 -0.00001 3.14029 D84 0.00437 -0.00000 0.00004 -0.00002 0.00002 0.00439 D85 0.00165 -0.00000 -0.00001 -0.00000 -0.00001 0.00164 D86 -3.13428 -0.00000 0.00003 -0.00001 0.00002 -3.13426 D87 -3.14045 0.00000 -0.00000 0.00001 0.00001 -3.14044 D88 0.00152 -0.00000 -0.00001 0.00001 -0.00000 0.00152 D89 -0.00174 0.00000 0.00001 -0.00000 0.00001 -0.00173 D90 3.14023 -0.00000 -0.00000 0.00000 -0.00000 3.14023 D91 -0.00065 0.00000 -0.00000 0.00001 0.00001 -0.00064 D92 -3.14018 -0.00000 0.00002 -0.00001 0.00001 -3.14017 D93 3.13539 0.00000 -0.00004 0.00002 -0.00002 3.13537 D94 -0.00415 -0.00000 -0.00002 0.00000 -0.00002 -0.00416 D95 -0.00029 -0.00000 0.00001 -0.00002 -0.00001 -0.00030 D96 -3.14048 -0.00000 0.00001 -0.00003 -0.00002 -3.14050 D97 3.13925 -0.00000 -0.00001 -0.00000 -0.00002 3.13924 D98 -0.00094 -0.00000 -0.00001 -0.00001 -0.00002 -0.00096 D99 0.00020 0.00000 -0.00001 0.00002 0.00001 0.00022 D100 -3.14137 0.00000 -0.00001 -0.00000 -0.00001 -3.14138 D101 3.14039 0.00000 -0.00001 0.00003 0.00002 3.14041 D102 -0.00118 0.00000 -0.00002 0.00001 -0.00001 -0.00119 D103 0.00082 -0.00000 -0.00000 -0.00001 -0.00001 0.00081 D104 -3.14115 -0.00000 0.00001 -0.00001 -0.00000 -3.14115 D105 -3.14079 0.00000 0.00000 0.00001 0.00002 -3.14078 D106 0.00042 0.00000 0.00001 0.00001 0.00002 0.00045 Item Value Threshold Converged? Maximum Force 0.000043 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.002046 0.000006 NO RMS Displacement 0.000362 0.000004 NO Predicted change in Energy=-3.862505D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175637 5.357357 7.775087 2 9 0 0.039317 7.367748 1.070801 3 9 0 2.829517 10.167558 4.824977 4 8 0 2.569450 5.935521 5.052478 5 1 0 1.619861 5.752666 5.047936 6 7 0 4.945934 6.168492 1.651652 7 7 0 4.798784 8.214964 2.635857 8 7 0 4.641539 7.222394 3.554926 9 7 0 1.773292 7.738339 8.786720 10 7 0 0.082960 9.097329 16.079678 11 6 0 4.981330 7.522513 1.521061 12 6 0 4.720495 6.019750 2.946253 13 6 0 4.279907 7.531706 4.917303 14 6 0 2.760367 7.335133 5.157155 15 6 0 1.972832 8.099924 4.048029 16 6 0 1.291195 7.382827 3.062948 17 6 0 0.697372 8.074024 2.015639 18 6 0 0.724457 9.467937 1.940018 19 6 0 1.426908 10.159666 2.905918 20 6 0 2.046368 9.487010 3.925132 21 6 0 2.370958 7.854650 6.483768 22 6 0 2.086779 7.135521 7.626866 23 6 0 1.806057 5.512946 9.415963 24 6 0 1.626317 6.854169 9.786517 25 6 0 1.295604 7.315238 11.137470 26 6 0 1.202173 6.420561 12.213884 27 6 0 0.890134 6.872958 13.484779 28 6 0 0.665045 8.241102 13.701794 29 6 0 0.757211 9.145112 12.631399 30 6 0 1.069848 8.681456 11.365580 31 6 0 0.345025 8.711394 15.007943 32 1 0 5.156129 8.018966 0.576370 33 1 0 4.611384 5.090739 3.486504 34 1 0 1.257485 6.300149 3.066597 35 1 0 0.162755 9.958275 1.146090 36 1 0 2.318160 8.932610 6.595375 37 1 0 1.725184 4.634298 10.041513 38 1 0 1.378637 5.360178 12.066274 39 1 0 0.820736 6.176375 14.312889 40 1 0 0.583012 10.202011 12.801675 41 1 0 1.143646 9.372158 10.532857 42 1 0 4.565614 8.563758 5.111507 43 1 0 4.819583 6.868518 5.597823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317991 0.000000 3 F 5.680558 5.451421 0.000000 4 O 2.811043 4.930173 4.246120 0.000000 5 H 2.811140 4.574299 4.583040 0.967045 0.000000 6 N 6.769707 5.084338 5.526459 4.155426 4.771836 7 N 6.438828 5.081309 3.533113 4.000731 4.688986 8 N 5.231519 5.231869 3.683808 2.862212 3.676917 9 N 2.618083 7.917033 4.765724 4.222391 4.236147 10 N 9.345209 15.108267 11.634313 11.737922 11.629624 11 C 7.188369 4.964894 4.747887 4.561427 5.183694 12 C 5.498427 5.219947 4.930488 3.011689 3.755308 13 C 4.162051 5.727571 3.009962 2.343446 3.202794 14 C 3.332728 4.909528 2.852675 1.416447 1.953685 15 C 4.631821 3.624700 2.369107 2.459576 2.575660 16 C 5.204711 2.352887 3.636744 2.772519 2.589522 17 C 6.537338 1.350771 4.101379 4.159358 3.928678 18 C 7.283600 2.373973 3.639195 5.056617 4.925865 19 C 6.879795 3.617716 2.377007 4.874067 4.903787 20 C 5.647380 4.082491 1.373386 3.762659 3.922744 21 C 2.818178 5.913869 2.882951 2.402301 2.654072 22 C 1.786542 6.872264 4.194698 2.881049 2.963305 23 C 1.689163 8.729456 6.617404 4.449870 4.378561 24 C 2.566720 8.873897 6.086306 4.913710 4.864926 25 C 3.989157 10.144892 7.094800 6.368157 6.295172 26 C 4.667007 11.243562 8.442996 7.306877 7.209116 27 C 6.045673 12.452934 9.466138 8.648850 8.542124 28 C 6.761933 12.676604 9.337776 9.151674 9.055012 29 C 6.320031 11.718439 8.141257 8.427676 8.352350 30 C 5.016378 10.429301 6.934293 7.045866 6.985195 31 C 8.180153 14.005098 10.582339 10.571888 10.468094 32 H 8.233408 5.181728 5.299078 5.573795 6.134835 33 H 4.939220 5.650150 5.544426 2.708399 3.438812 34 H 4.888941 2.570389 4.529906 2.407889 2.087285 35 H 8.316474 2.594559 4.548586 6.102016 5.919013 36 H 3.767555 6.177608 2.218308 3.380269 3.604751 37 H 2.421241 9.528251 7.684320 5.224599 5.118364 38 H 4.364574 11.257200 8.812056 7.137394 7.033441 39 H 6.726768 13.318517 10.487384 9.427154 9.309000 40 H 7.160567 12.080648 8.287079 9.066362 8.999566 41 H 4.978848 9.734870 6.004557 6.624043 6.588767 42 H 4.804962 6.184263 2.380821 3.300876 4.072314 43 H 3.743599 6.602583 3.929545 2.496193 3.433034 6 7 8 9 10 6 N 0.000000 7 N 2.275601 0.000000 8 N 2.196775 1.361840 0.000000 9 N 7.964877 6.871237 5.988715 0.000000 10 N 15.504662 14.274239 13.459771 7.608634 0.000000 11 C 1.360765 1.324983 2.083779 7.945306 15.441094 12 C 1.322474 2.218431 1.350211 6.763920 14.264118 13 C 3.600892 2.437432 1.443095 4.614997 12.027641 14 C 4.292588 3.359493 2.473592 3.782940 11.383117 15 C 4.279298 3.161245 2.852228 4.756654 12.219943 16 C 4.101644 3.630157 3.390072 5.755030 13.184635 17 C 4.670527 4.150435 4.318695 6.864242 14.114596 18 C 5.365665 4.319059 4.795198 7.139250 14.159056 19 C 5.466827 3.901839 4.402571 6.369194 13.284679 20 C 4.958705 3.294863 3.464166 5.173728 12.318271 21 C 5.729134 4.564054 3.759442 2.382083 9.942870 22 C 6.694258 5.781897 4.807810 1.344220 8.905842 23 C 8.400779 7.888419 6.731562 2.312876 7.760281 24 C 8.812834 7.940293 6.932524 1.342741 6.856937 25 C 10.228425 9.239004 8.288478 2.435821 5.391825 26 C 11.208926 10.387208 9.351456 3.715934 4.833434 27 C 12.528715 11.609378 10.620600 4.858047 3.511816 28 C 12.954831 11.812851 10.945739 5.063491 2.593507 29 C 12.122727 10.821754 10.058191 4.218173 3.513904 30 C 10.756367 9.504244 8.711611 2.834577 4.834213 31 C 14.353578 13.158682 12.322692 6.456810 1.168863 32 H 2.150504 2.099427 3.125879 8.884378 16.347857 33 H 2.154102 3.243378 2.132967 6.569387 13.969517 34 H 3.952729 4.048809 3.541303 5.920664 13.362036 35 H 6.123467 5.172166 5.774689 8.117954 14.958598 36 H 6.243872 4.727187 4.191331 2.554439 9.745525 37 H 9.116839 8.781340 7.568301 3.348416 7.686025 38 H 11.038266 10.429764 9.303624 4.070243 5.634935 39 H 13.316315 12.503351 11.464138 5.821137 3.492539 40 H 12.634373 11.183244 10.528633 4.858632 3.495093 41 H 10.178245 8.778482 8.096188 2.472814 5.654008 42 H 4.225227 2.510950 2.056202 4.688877 11.860845 43 H 4.009771 3.253704 2.080951 4.495058 11.716334 11 12 13 14 15 11 C 0.000000 12 C 2.087463 0.000000 13 C 3.467930 2.522928 0.000000 14 C 4.264853 3.234258 1.550862 0.000000 15 C 3.971149 3.618105 2.530040 1.560537 0.000000 16 C 4.001752 3.692113 3.520397 2.558602 1.396153 17 C 4.347535 4.612114 4.642016 3.830277 2.399599 18 C 4.699060 5.373157 5.025380 4.363914 2.805996 19 C 4.637491 5.290392 4.369376 3.850216 2.417641 20 C 4.272330 4.486764 3.129906 2.580358 1.394460 21 C 5.617190 4.626143 2.490420 1.476970 2.480220 22 C 6.768237 5.485393 3.508347 2.567691 3.708252 23 C 8.743581 7.113926 5.516635 4.729537 5.961123 24 C 8.945421 7.553768 5.586577 4.790448 5.882366 25 C 10.300624 8.972413 6.902419 6.157117 7.164813 26 C 11.394419 9.921100 7.996698 7.284356 8.372297 27 C 12.660583 11.245451 9.237216 8.547556 9.577575 28 C 12.942834 11.707380 9.525637 8.844321 9.742968 29 C 11.996484 10.921426 8.632481 7.946885 8.731804 30 C 10.656332 9.554945 7.294291 6.573811 7.395953 31 C 14.311001 13.110074 10.894767 10.235526 11.096998 32 H 1.081416 3.130972 4.455209 5.214488 4.710875 33 H 3.148548 1.080203 2.848751 3.354795 4.041344 34 H 4.213060 3.476427 3.751917 2.774938 2.171203 35 H 5.412227 6.286935 6.087793 5.451339 3.892441 36 H 5.901653 5.250910 2.937160 2.194528 2.702145 37 H 9.567778 7.825221 6.417095 5.676537 6.927752 38 H 11.351502 9.735391 8.015028 7.317483 8.494206 39 H 13.518635 12.018031 10.103456 9.430395 10.506889 40 H 12.400692 11.477779 9.108286 8.449766 9.109154 41 H 9.968022 9.032665 6.690130 5.971719 6.660264 42 H 3.761425 3.344292 1.088336 2.184152 2.840536 43 H 4.132053 2.785865 1.092783 2.156917 3.467306 16 17 18 19 20 16 C 0.000000 17 C 1.388248 0.000000 18 C 2.435128 1.396226 0.000000 19 C 2.784585 2.382168 1.380178 0.000000 20 C 2.396087 2.731754 2.385056 1.369304 0.000000 21 C 3.618082 4.776316 5.095030 4.359512 3.052307 22 C 4.639338 5.856373 6.295739 5.645195 4.385655 23 C 6.642465 7.909052 8.526522 8.007275 6.782342 24 C 6.752642 7.920703 8.319417 7.636015 6.439265 25 C 8.074806 9.172864 9.463268 8.710135 7.569548 26 C 9.201821 10.343740 10.726931 10.033426 8.878017 27 C 10.442001 11.533468 11.833972 11.090667 9.977826 28 C 10.691761 11.687394 11.825737 10.991463 9.952059 29 C 9.744026 10.669825 10.696304 9.801163 8.807832 30 C 8.406494 9.377052 9.464623 8.595259 7.547369 31 C 12.055838 13.012699 13.095304 12.236297 11.239432 32 H 4.639553 4.685620 4.857856 4.890447 4.799996 33 H 4.056689 5.136431 6.054724 6.014316 5.108708 34 H 1.083209 2.136556 3.404142 3.866574 3.393450 35 H 3.403036 2.142973 1.089157 2.176152 3.390157 36 H 3.991807 4.933366 4.949628 3.988996 2.740698 37 H 7.512864 8.792199 9.486820 9.029694 7.814224 38 H 9.228143 10.432849 10.947269 10.341641 9.151765 39 H 11.324223 12.443417 12.803577 12.097646 10.971234 40 H 10.163273 10.994543 10.887353 9.931765 9.024724 41 H 7.731671 8.627126 8.603591 7.672718 6.670092 42 H 4.038937 4.978707 5.062644 4.154879 2.933680 43 H 4.374886 5.592665 6.075078 5.439508 4.164747 21 22 23 24 25 21 C 0.000000 22 C 1.380064 0.000000 23 C 3.794794 2.431548 0.000000 24 C 3.530383 2.226046 1.403031 0.000000 25 C 4.806692 3.603137 2.544092 1.465274 0.000000 26 C 6.021370 4.725932 3.002799 2.502004 1.402798 27 C 7.222930 5.984652 4.386778 3.770870 2.422784 28 C 7.426936 6.336276 5.207024 4.263452 2.798319 29 C 6.485586 5.554418 4.963037 3.754613 2.422835 30 C 5.119432 4.171577 3.792423 2.478321 1.403408 31 C 8.803406 7.745798 6.605673 5.688082 4.222962 32 H 6.533110 7.740211 9.779648 9.931925 11.266575 33 H 4.652130 5.262828 6.573173 7.191000 8.630184 34 H 3.915783 4.709738 6.421454 6.752800 8.134547 35 H 6.147537 7.325999 9.531642 9.297015 10.396955 36 H 1.085007 2.084956 4.462295 3.870653 4.928706 37 H 4.842029 3.495338 1.081608 2.236655 2.927986 38 H 6.194470 4.833389 2.688898 2.736904 2.166063 39 H 8.155668 6.872098 5.038936 4.647193 3.406728 40 H 6.973005 6.200268 5.911533 4.624685 3.407466 41 H 4.494913 3.786401 4.071825 2.670255 2.149318 42 H 2.683738 3.809398 5.954070 5.780820 6.968787 43 H 2.784443 3.414165 5.049466 5.267097 6.580705 26 27 28 29 30 26 C 0.000000 27 C 1.384633 0.000000 28 C 2.411795 1.403416 0.000000 29 C 2.792040 2.430763 1.404092 0.000000 30 C 2.418424 2.791768 2.411571 1.383841 0.000000 31 C 3.713406 2.448880 1.424644 2.450708 3.713902 32 H 12.394369 13.643279 13.874290 12.881863 11.556108 33 H 9.463525 10.816170 11.395198 10.720153 9.354976 34 H 9.148247 10.440383 10.827082 9.991473 8.635911 35 H 11.665842 12.739369 12.682535 11.529395 10.338814 36 H 6.254875 7.331120 7.328859 6.238214 4.937228 37 H 2.860677 4.191062 5.246961 5.290740 4.308377 38 H 1.085053 2.130563 3.388785 3.877017 3.408403 39 H 2.147311 1.084348 2.158883 3.412454 3.876096 40 H 3.876625 3.412264 2.159192 1.084609 2.147432 41 H 3.397234 3.876095 3.398604 2.145871 1.084409 42 H 8.145538 9.299444 9.439893 8.449300 7.165728 43 H 7.553714 8.811622 9.209698 8.435457 7.114372 31 32 33 34 35 31 C 0.000000 32 H 15.228147 0.000000 33 H 12.808376 4.164149 0.000000 34 H 12.216482 4.935077 3.589936 0.000000 35 H 13.919012 5.386954 6.997196 4.274186 0.000000 36 H 8.643697 6.716936 5.448296 4.528483 5.949157 37 H 6.572136 10.621501 7.176812 7.186324 10.484010 38 H 4.577381 12.383718 9.172551 9.049443 11.910973 39 H 2.671277 14.521801 11.522076 11.255450 13.714967 40 H 2.673237 13.233939 11.363331 10.509576 11.665706 41 H 4.593560 10.819555 8.944654 8.074357 9.456060 42 H 10.759861 4.605754 3.834657 4.499923 6.087231 43 H 10.581503 5.162536 2.767943 4.406664 7.144968 36 37 38 39 40 36 H 0.000000 37 H 5.541027 0.000000 38 H 6.601190 2.178682 0.000000 39 H 8.330614 4.630409 2.454528 0.000000 40 H 6.568126 6.318424 4.961570 4.306510 0.000000 41 H 4.132366 4.798638 4.301461 4.960438 2.480021 42 H 2.718265 6.914742 8.293885 10.217100 8.813834 43 H 3.393037 5.857766 7.480378 9.613648 8.997566 41 42 43 41 H 0.000000 42 H 6.461765 0.000000 43 H 6.643439 1.781809 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): 0.3450209 0.0570260 0.0542947 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 2809.4628647694 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-23567.chk" B after Tr= -0.000467 0.000238 -0.000120 Rot= 1.000000 -0.000004 -0.000001 0.000015 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1124. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3223 1010. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1124. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2633 605. Error on total polarization charges = 0.00968 SCF Done: E(RM06L) = -1754.61722686 A.U. after 8 cycles NFock= 8 Conv=0.69D-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 0.000004361 -0.000002777 -0.000001611 2 9 -0.000002127 0.000000085 -0.000002105 3 9 0.000003779 0.000007533 0.000003916 4 8 -0.000001991 0.000023218 -0.000015643 5 1 0.000001874 -0.000001079 -0.000000036 6 7 0.000006047 0.000001248 0.000010610 7 7 0.000007157 -0.000002964 0.000006977 8 7 -0.000005294 0.000007018 0.000004170 9 7 -0.000001334 -0.000002899 0.000004930 10 7 -0.000016140 0.000001004 -0.000003063 11 6 -0.000003772 -0.000009663 -0.000007353 12 6 -0.000000870 -0.000007319 -0.000004485 13 6 0.000015980 -0.000000763 -0.000004174 14 6 0.000002336 -0.000028357 0.000013815 15 6 -0.000008473 0.000019887 -0.000023086 16 6 -0.000001781 -0.000013096 0.000001954 17 6 0.000009400 -0.000001508 0.000006624 18 6 0.000000729 0.000009643 -0.000003768 19 6 0.000000746 -0.000011373 -0.000001954 20 6 0.000002208 -0.000010220 0.000000203 21 6 -0.000003739 0.000011634 0.000007087 22 6 -0.000002510 0.000003809 -0.000006639 23 6 -0.000009635 0.000000165 0.000018331 24 6 0.000002924 -0.000003020 -0.000012713 25 6 -0.000002537 -0.000002958 0.000000964 26 6 -0.000002848 0.000002052 0.000006557 27 6 -0.000002994 -0.000004827 -0.000002524 28 6 -0.000015406 0.000004647 0.000003560 29 6 -0.000002542 0.000000052 -0.000004008 30 6 0.000000249 0.000009190 0.000002073 31 6 0.000025117 0.000004943 0.000000089 32 1 0.000001836 -0.000002700 0.000003859 33 1 0.000000295 -0.000000844 -0.000002852 34 1 0.000005102 0.000002836 0.000004470 35 1 0.000007597 -0.000000685 0.000001388 36 1 0.000001785 -0.000005804 -0.000002190 37 1 -0.000001726 0.000004337 -0.000000363 38 1 -0.000003238 0.000004771 0.000000073 39 1 -0.000003919 0.000004190 -0.000001474 40 1 -0.000000803 0.000000177 -0.000001588 41 1 0.000000137 -0.000001576 -0.000000010 42 1 -0.000003588 -0.000007194 -0.000001318 43 1 -0.000002392 -0.000000812 0.000001309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028357 RMS 0.000007436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024704 RMS 0.000004614 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= -3.28D-08 DEPred=-3.86D-08 R= 8.49D-01 Trust test= 8.49D-01 RLast= 2.00D-03 DXMaxT set to 3.80D-01 ITU= 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00173 0.00590 0.00939 0.01036 0.01185 Eigenvalues --- 0.01206 0.01523 0.01580 0.01684 0.01786 Eigenvalues --- 0.01804 0.01827 0.01999 0.02041 0.02049 Eigenvalues --- 0.02087 0.02120 0.02127 0.02166 0.02170 Eigenvalues --- 0.02172 0.02187 0.02204 0.02208 0.02214 Eigenvalues --- 0.02234 0.02286 0.02300 0.02321 0.02362 Eigenvalues --- 0.02446 0.02479 0.02483 0.03426 0.04954 Eigenvalues --- 0.05125 0.05445 0.05577 0.06987 0.07303 Eigenvalues --- 0.08252 0.08547 0.09343 0.12652 0.13190 Eigenvalues --- 0.15698 0.15835 0.15970 0.15999 0.16001 Eigenvalues --- 0.16003 0.16005 0.16015 0.16050 0.16189 Eigenvalues --- 0.16448 0.17240 0.20434 0.22051 0.22468 Eigenvalues --- 0.22788 0.22985 0.23407 0.23532 0.23774 Eigenvalues --- 0.23977 0.24023 0.24705 0.24933 0.24967 Eigenvalues --- 0.25020 0.25048 0.25526 0.25958 0.26116 Eigenvalues --- 0.26512 0.28141 0.31024 0.33006 0.34097 Eigenvalues --- 0.34293 0.34697 0.34853 0.35040 0.35069 Eigenvalues --- 0.35141 0.35177 0.35278 0.35453 0.35602 Eigenvalues --- 0.35810 0.36116 0.37713 0.38340 0.38578 Eigenvalues --- 0.39732 0.40969 0.41443 0.41910 0.42292 Eigenvalues --- 0.43425 0.44208 0.44696 0.45174 0.45816 Eigenvalues --- 0.46215 0.46370 0.46666 0.46753 0.48873 Eigenvalues --- 0.49068 0.50550 0.50825 0.51136 0.53094 Eigenvalues --- 0.53460 0.53805 0.54699 0.54869 0.56162 Eigenvalues --- 0.59071 0.65854 1.22471 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.66006047D-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: 1.08714 0.17974 -0.47508 0.20819 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018913 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 3.37608 0.00001 -0.00001 0.00002 0.00001 3.37608 R2 3.19206 0.00001 0.00001 0.00003 0.00005 3.19210 R3 2.55259 0.00000 0.00001 0.00001 0.00002 2.55260 R4 2.59532 0.00001 -0.00002 -0.00002 -0.00004 2.59528 R5 1.82745 -0.00000 0.00001 -0.00000 0.00001 1.82746 R6 2.67670 -0.00002 -0.00003 -0.00006 -0.00008 2.67661 R7 2.57147 -0.00000 -0.00001 -0.00001 -0.00001 2.57146 R8 2.49911 -0.00001 0.00000 -0.00000 -0.00000 2.49911 R9 2.57350 -0.00000 -0.00001 -0.00000 -0.00001 2.57349 R10 2.50386 0.00000 0.00000 0.00001 0.00001 2.50386 R11 2.55153 0.00001 0.00000 0.00000 0.00001 2.55153 R12 2.72705 -0.00000 0.00001 -0.00000 0.00001 2.72706 R13 2.54021 0.00000 -0.00000 0.00000 0.00000 2.54021 R14 2.53741 -0.00000 0.00000 0.00001 0.00001 2.53742 R15 2.20883 0.00000 -0.00000 0.00000 -0.00000 2.20883 R16 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04129 -0.00000 0.00000 -0.00001 -0.00000 2.04129 R18 2.93070 0.00000 0.00001 0.00002 0.00003 2.93073 R19 2.05666 -0.00001 0.00001 -0.00002 -0.00001 2.05665 R20 2.06506 -0.00000 0.00001 -0.00000 0.00001 2.06507 R21 2.94899 0.00001 0.00005 0.00005 0.00010 2.94909 R22 2.79107 0.00001 -0.00002 0.00003 0.00000 2.79107 R23 2.63835 -0.00001 0.00001 -0.00001 -0.00001 2.63834 R24 2.63515 -0.00001 -0.00002 -0.00002 -0.00004 2.63511 R25 2.62341 -0.00000 -0.00000 -0.00001 -0.00001 2.62340 R26 2.04697 -0.00000 0.00000 -0.00001 -0.00001 2.04696 R27 2.63848 0.00000 -0.00001 0.00001 0.00000 2.63849 R28 2.60816 -0.00001 -0.00001 -0.00001 -0.00002 2.60814 R29 2.05821 -0.00000 0.00000 -0.00001 -0.00001 2.05820 R30 2.58761 -0.00000 0.00001 0.00000 0.00002 2.58763 R31 2.60794 0.00001 -0.00000 0.00003 0.00002 2.60797 R32 2.05037 -0.00001 0.00000 -0.00001 -0.00001 2.05036 R33 2.65134 -0.00001 0.00000 -0.00002 -0.00002 2.65133 R34 2.04394 -0.00000 0.00000 -0.00001 -0.00000 2.04394 R35 2.76897 0.00001 -0.00000 0.00001 0.00001 2.76898 R36 2.65090 0.00000 0.00000 0.00001 0.00001 2.65091 R37 2.65206 0.00000 -0.00000 0.00000 0.00000 2.65206 R38 2.61658 -0.00000 -0.00000 -0.00001 -0.00001 2.61657 R39 2.05045 -0.00000 0.00001 -0.00001 -0.00000 2.05045 R40 2.65207 0.00000 -0.00000 0.00000 0.00000 2.65208 R41 2.04912 -0.00000 0.00001 -0.00000 0.00000 2.04912 R42 2.65335 0.00000 -0.00000 -0.00000 -0.00000 2.65334 R43 2.69219 -0.00000 0.00001 -0.00001 0.00000 2.69219 R44 2.61508 -0.00000 0.00000 -0.00000 -0.00000 2.61508 R45 2.04961 -0.00000 0.00001 -0.00000 0.00000 2.04962 R46 2.04924 -0.00000 0.00000 -0.00001 -0.00000 2.04924 A1 1.54883 0.00000 -0.00000 0.00002 0.00002 1.54885 A2 1.89604 0.00000 0.00000 0.00002 0.00002 1.89606 A3 1.78267 0.00000 -0.00001 0.00001 0.00000 1.78268 A4 1.77503 -0.00000 -0.00000 0.00001 0.00001 1.77504 A5 1.91580 -0.00000 -0.00000 -0.00001 -0.00001 1.91579 A6 2.10580 0.00000 0.00000 0.00001 0.00002 2.10581 A7 2.25383 0.00000 -0.00001 0.00000 -0.00000 2.25383 A8 1.95271 0.00001 -0.00001 0.00003 0.00002 1.95274 A9 2.02160 -0.00000 0.00001 -0.00001 -0.00001 2.02160 A10 2.14700 0.00000 -0.00001 0.00001 0.00001 2.14700 A11 2.11454 -0.00000 -0.00000 0.00000 0.00000 2.11454 A12 1.92953 -0.00000 0.00000 -0.00000 0.00000 1.92953 A13 2.21874 -0.00000 -0.00002 -0.00002 -0.00003 2.21870 A14 2.13491 0.00000 0.00001 0.00002 0.00003 2.13494 A15 1.94376 -0.00000 0.00002 0.00001 0.00003 1.94378 A16 1.88171 0.00000 -0.00000 -0.00000 -0.00000 1.88171 A17 1.91142 0.00000 -0.00002 0.00001 -0.00001 1.91141 A18 1.92817 -0.00000 -0.00001 -0.00002 -0.00003 1.92814 A19 1.88667 -0.00000 0.00000 -0.00001 -0.00000 1.88667 A20 1.91211 0.00000 0.00000 0.00001 0.00001 1.91212 A21 1.81922 -0.00000 0.00003 -0.00001 0.00001 1.81923 A22 1.94305 -0.00001 0.00002 -0.00011 -0.00008 1.94296 A23 1.95887 0.00001 -0.00003 0.00014 0.00011 1.95898 A24 1.89909 0.00000 -0.00002 -0.00003 -0.00005 1.89903 A25 1.93121 -0.00000 -0.00002 0.00001 -0.00001 1.93119 A26 1.91022 0.00000 0.00001 0.00000 0.00002 1.91024 A27 2.08994 -0.00002 -0.00002 -0.00008 -0.00010 2.08985 A28 2.12177 0.00001 -0.00000 0.00003 0.00003 2.12180 A29 2.06516 0.00001 0.00002 0.00005 0.00007 2.06523 A30 2.07761 -0.00001 -0.00001 -0.00002 -0.00003 2.07759 A31 2.12491 -0.00000 0.00001 -0.00003 -0.00002 2.12489 A32 2.07931 0.00001 -0.00000 0.00005 0.00005 2.07935 A33 2.06661 0.00000 0.00000 0.00001 0.00001 2.06662 A34 2.08698 -0.00000 -0.00001 -0.00001 -0.00001 2.08697 A35 2.12896 -0.00000 0.00001 0.00000 0.00001 2.12896 A36 2.06273 -0.00000 -0.00001 -0.00001 -0.00002 2.06270 A37 2.07023 0.00000 0.00002 0.00002 0.00004 2.07027 A38 2.14955 -0.00000 -0.00001 -0.00001 -0.00002 2.14953 A39 2.10012 0.00001 0.00002 0.00004 0.00006 2.10018 A40 2.05469 0.00001 0.00002 0.00005 0.00007 2.05476 A41 2.09697 -0.00000 0.00000 0.00001 0.00001 2.09699 A42 2.12985 -0.00001 -0.00002 -0.00006 -0.00008 2.12977 A43 2.23315 0.00002 -0.00004 0.00010 0.00006 2.23320 A44 2.04281 -0.00001 0.00003 -0.00006 -0.00003 2.04278 A45 2.00698 -0.00001 0.00002 -0.00005 -0.00003 2.00695 A46 1.96748 -0.00001 0.00001 -0.00004 -0.00003 1.96745 A47 2.18599 0.00001 -0.00003 0.00006 0.00004 2.18603 A48 2.12825 -0.00001 0.00002 -0.00003 -0.00001 2.12824 A49 1.95265 -0.00000 -0.00000 -0.00002 -0.00003 1.95262 A50 2.09827 0.00000 0.00000 0.00001 0.00002 2.09829 A51 2.23222 0.00000 0.00000 0.00001 0.00001 2.23223 A52 2.00292 0.00000 0.00000 0.00001 0.00001 2.00293 A53 2.09903 -0.00000 -0.00000 -0.00000 -0.00001 2.09902 A54 2.18123 -0.00000 0.00000 -0.00000 -0.00000 2.18122 A55 2.11977 0.00000 0.00000 0.00001 0.00001 2.11978 A56 2.08575 -0.00000 0.00000 -0.00000 -0.00000 2.08574 A57 2.07767 -0.00000 -0.00000 -0.00001 -0.00001 2.07765 A58 2.10707 0.00000 0.00000 0.00001 0.00001 2.10708 A59 2.10373 -0.00000 -0.00001 -0.00001 -0.00001 2.10371 A60 2.07238 -0.00000 0.00000 0.00000 0.00000 2.07238 A61 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A62 2.10075 0.00000 0.00000 0.00001 0.00001 2.10076 A63 2.09197 -0.00000 -0.00000 -0.00000 -0.00001 2.09196 A64 2.09353 -0.00000 -0.00000 -0.00000 -0.00001 2.09352 A65 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A66 2.09571 0.00000 0.00000 0.00000 0.00000 2.09571 A67 2.09028 0.00000 0.00000 0.00001 0.00001 2.09029 A68 2.09113 -0.00000 -0.00000 -0.00000 -0.00000 2.09112 A69 2.10178 -0.00000 -0.00000 -0.00001 -0.00001 2.10177 A70 2.10737 0.00000 -0.00000 0.00000 -0.00000 2.10737 A71 2.07636 -0.00000 0.00000 -0.00001 -0.00000 2.07635 A72 2.09946 0.00000 -0.00000 0.00001 0.00000 2.09947 A73 3.14160 -0.00000 0.00000 -0.00001 -0.00001 3.14160 A74 3.14214 -0.00002 -0.00026 -0.00024 -0.00049 3.14164 D1 -0.01465 0.00000 -0.00003 0.00006 0.00003 -0.01462 D2 3.06961 -0.00000 0.00001 -0.00005 -0.00004 3.06957 D3 0.00539 -0.00000 0.00003 -0.00005 -0.00002 0.00536 D4 3.13747 0.00000 0.00003 0.00002 0.00004 3.13751 D5 -2.98186 0.00000 -0.00024 -0.00002 -0.00026 -2.98211 D6 -0.93741 -0.00000 -0.00023 -0.00012 -0.00035 -0.93776 D7 1.21068 -0.00000 -0.00022 -0.00009 -0.00031 1.21037 D8 0.00316 0.00000 -0.00007 0.00015 0.00009 0.00325 D9 3.13439 0.00000 0.00000 0.00001 0.00001 3.13440 D10 -0.01170 -0.00000 0.00004 -0.00010 -0.00006 -0.01176 D11 3.13377 -0.00000 0.00002 -0.00003 -0.00002 3.13375 D12 -0.01332 0.00000 -0.00004 0.00006 0.00003 -0.01329 D13 -3.03314 0.00000 -0.00003 0.00004 0.00001 -3.03313 D14 0.00629 -0.00000 0.00006 -0.00014 -0.00007 0.00622 D15 -3.12514 -0.00000 -0.00000 0.00001 0.00000 -3.12514 D16 0.01664 0.00000 -0.00000 0.00003 0.00002 0.01667 D17 -3.12861 -0.00000 0.00002 -0.00004 -0.00002 -3.12862 D18 3.02310 0.00000 -0.00001 0.00006 0.00005 3.02315 D19 -0.12215 0.00000 0.00001 -0.00000 0.00000 -0.12214 D20 1.72635 0.00000 -0.00001 0.00003 0.00002 1.72637 D21 -0.39163 0.00000 -0.00001 0.00005 0.00004 -0.39159 D22 -2.47097 -0.00000 -0.00000 0.00003 0.00003 -2.47094 D23 -1.26733 -0.00000 0.00000 -0.00001 -0.00000 -1.26733 D24 2.89788 0.00000 -0.00000 0.00002 0.00001 2.89789 D25 0.81854 -0.00000 0.00001 -0.00000 0.00001 0.81854 D26 0.02004 -0.00000 0.00002 -0.00005 -0.00003 0.02001 D27 -3.06638 0.00000 -0.00002 0.00005 0.00003 -3.06635 D28 -0.01623 -0.00000 0.00000 0.00001 0.00001 -0.01621 D29 3.13141 0.00000 0.00000 0.00001 0.00001 3.13142 D30 1.18774 -0.00001 0.00001 -0.00012 -0.00011 1.18763 D31 -0.88691 0.00000 -0.00002 0.00003 0.00000 -0.88690 D32 -2.98621 0.00000 -0.00002 0.00004 0.00002 -2.98619 D33 -3.00477 -0.00001 0.00001 -0.00013 -0.00012 -3.00489 D34 1.20376 0.00000 -0.00002 0.00002 -0.00000 1.20376 D35 -0.89554 0.00000 -0.00001 0.00003 0.00002 -0.89552 D36 -0.91276 -0.00001 0.00002 -0.00014 -0.00012 -0.91288 D37 -2.98741 0.00000 -0.00002 0.00001 -0.00001 -2.98741 D38 1.19647 0.00000 -0.00001 0.00002 0.00001 1.19649 D39 -0.08410 0.00001 -0.00003 0.00011 0.00008 -0.08402 D40 -3.10313 0.00000 -0.00002 0.00006 0.00004 -3.10309 D41 1.91118 -0.00000 0.00000 0.00002 0.00002 1.91119 D42 -1.10785 -0.00000 0.00001 -0.00003 -0.00002 -1.10787 D43 -2.25978 -0.00000 -0.00002 0.00000 -0.00002 -2.25980 D44 1.00437 -0.00000 -0.00002 -0.00004 -0.00006 1.00431 D45 0.20823 0.00000 -0.00008 0.00025 0.00017 0.20840 D46 -2.95877 0.00000 -0.00003 0.00019 0.00016 -2.95861 D47 -1.81587 0.00000 -0.00009 0.00018 0.00009 -1.81578 D48 1.30032 0.00000 -0.00004 0.00012 0.00008 1.30040 D49 2.37468 -0.00000 -0.00006 0.00021 0.00016 2.37483 D50 -0.79232 -0.00000 -0.00001 0.00015 0.00014 -0.79218 D51 -3.04063 -0.00000 0.00002 0.00002 0.00005 -3.04058 D52 0.04453 -0.00000 0.00000 0.00000 0.00000 0.04454 D53 -0.01765 0.00000 0.00002 0.00007 0.00008 -0.01757 D54 3.06751 0.00000 -0.00000 0.00004 0.00004 3.06755 D55 -0.01052 -0.00000 -0.00002 -0.00011 -0.00013 -0.01066 D56 3.06908 -0.00000 -0.00003 -0.00004 -0.00008 3.06900 D57 -3.03124 -0.00000 -0.00001 -0.00015 -0.00016 -3.03140 D58 0.04837 -0.00000 -0.00003 -0.00008 -0.00010 0.04826 D59 -3.13974 0.00000 0.00002 0.00003 0.00005 -3.13970 D60 -0.03643 0.00000 0.00001 -0.00000 0.00000 -0.03642 D61 0.05679 0.00000 0.00004 0.00005 0.00009 0.05688 D62 -3.12308 0.00000 0.00002 0.00002 0.00005 -3.12304 D63 -3.12003 -0.00000 -0.00003 -0.00008 -0.00012 -3.12015 D64 0.05976 -0.00000 -0.00005 -0.00008 -0.00012 0.05964 D65 0.06027 -0.00000 -0.00002 -0.00006 -0.00008 0.06020 D66 -3.04312 -0.00000 -0.00003 -0.00005 -0.00008 -3.04320 D67 -0.02945 0.00000 0.00001 0.00005 0.00006 -0.02939 D68 3.07209 0.00000 0.00002 0.00004 0.00006 3.07215 D69 3.05365 0.00000 0.00000 0.00009 0.00009 3.05374 D70 -0.02449 0.00000 0.00001 0.00002 0.00003 -0.02445 D71 0.03402 0.00000 0.00000 0.00013 0.00014 0.03416 D72 3.11330 0.00000 0.00005 0.00001 0.00006 3.11336 D73 -3.08261 0.00000 -0.00005 0.00019 0.00015 -3.08246 D74 -0.00333 0.00000 -0.00000 0.00008 0.00007 -0.00326 D75 0.00483 0.00000 -0.00002 0.00003 0.00001 0.00484 D76 3.14006 0.00000 -0.00002 0.00004 0.00001 3.14007 D77 -3.12635 -0.00000 -0.00002 -0.00004 -0.00006 -3.12641 D78 0.00888 -0.00000 -0.00002 -0.00004 -0.00006 0.00882 D79 -3.08509 -0.00000 -0.00000 -0.00002 -0.00002 -3.08511 D80 0.05355 -0.00000 0.00000 -0.00003 -0.00003 0.05352 D81 0.06320 -0.00000 -0.00000 -0.00002 -0.00002 0.06318 D82 -3.08134 -0.00000 0.00000 -0.00003 -0.00003 -3.08138 D83 3.14029 0.00000 0.00000 -0.00001 -0.00000 3.14029 D84 0.00439 -0.00000 -0.00000 -0.00001 -0.00001 0.00438 D85 0.00164 0.00000 -0.00000 0.00001 0.00000 0.00164 D86 -3.13426 0.00000 -0.00001 0.00000 -0.00000 -3.13426 D87 -3.14044 -0.00000 -0.00000 0.00000 0.00000 -3.14044 D88 0.00152 -0.00000 -0.00000 0.00001 0.00000 0.00152 D89 -0.00173 -0.00000 0.00000 -0.00001 -0.00001 -0.00174 D90 3.14023 -0.00000 0.00000 -0.00001 -0.00001 3.14022 D91 -0.00064 -0.00000 -0.00000 -0.00000 -0.00001 -0.00064 D92 -3.14017 0.00000 0.00000 -0.00000 0.00000 -3.14016 D93 3.13537 -0.00000 0.00000 -0.00000 -0.00000 3.13537 D94 -0.00416 0.00000 0.00001 0.00000 0.00001 -0.00415 D95 -0.00030 0.00000 0.00001 0.00000 0.00001 -0.00029 D96 -3.14050 0.00000 0.00002 0.00001 0.00003 -3.14047 D97 3.13924 0.00000 0.00000 -0.00000 0.00000 3.13924 D98 -0.00096 0.00000 0.00001 0.00001 0.00002 -0.00094 D99 0.00022 -0.00000 -0.00001 -0.00001 -0.00001 0.00020 D100 -3.14138 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D101 3.14041 -0.00000 -0.00002 -0.00001 -0.00003 3.14038 D102 -0.00119 -0.00000 -0.00001 -0.00001 -0.00002 -0.00121 D103 0.00081 0.00000 0.00000 0.00001 0.00001 0.00082 D104 -3.14115 0.00000 0.00000 0.00001 0.00001 -3.14114 D105 -3.14078 -0.00000 -0.00000 0.00000 0.00000 -3.14077 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 0.000824 0.000006 NO RMS Displacement 0.000189 0.000004 NO Predicted change in Energy=-1.804890D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175867 5.357188 7.775270 2 9 0 0.039349 7.367920 1.070705 3 9 0 2.829349 10.167596 4.825183 4 8 0 2.569251 5.935480 5.052183 5 1 0 1.619650 5.752649 5.047859 6 7 0 4.945936 6.168609 1.651528 7 7 0 4.798791 8.214993 2.635900 8 7 0 4.641472 7.222361 3.554880 9 7 0 1.773258 7.738169 8.786748 10 7 0 0.082524 9.097512 16.079556 11 6 0 4.981323 7.522632 1.521040 12 6 0 4.720410 6.019766 2.946102 13 6 0 4.279819 7.531556 4.917282 14 6 0 2.760257 7.335016 5.157127 15 6 0 1.972791 8.099983 4.048000 16 6 0 1.291166 7.382903 3.062901 17 6 0 0.697455 8.074140 2.015563 18 6 0 0.724645 9.468052 1.939932 19 6 0 1.427020 10.159709 2.905923 20 6 0 2.046379 9.487054 3.925211 21 6 0 2.370888 7.854462 6.483781 22 6 0 2.086779 7.135332 7.626911 23 6 0 1.806276 5.512825 9.416164 24 6 0 1.626397 6.854049 9.786611 25 6 0 1.295653 7.315189 11.137540 26 6 0 1.202308 6.420595 12.214035 27 6 0 0.890245 6.873060 13.484896 28 6 0 0.665050 8.241204 13.701811 29 6 0 0.757124 9.145129 12.631339 30 6 0 1.069789 8.681406 11.365552 31 6 0 0.345036 8.711578 15.007932 32 1 0 5.156172 8.019162 0.576399 33 1 0 4.611265 5.090695 3.486241 34 1 0 1.257437 6.300229 3.066571 35 1 0 0.163098 9.958460 1.145943 36 1 0 2.318067 8.932414 6.595405 37 1 0 1.725561 4.634216 10.041785 38 1 0 1.378856 5.360216 12.066499 39 1 0 0.820917 6.176539 14.313065 40 1 0 0.582839 10.202029 12.801532 41 1 0 1.143524 9.372048 10.532774 42 1 0 4.565534 8.563584 5.111576 43 1 0 4.819474 6.868291 5.597747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318398 0.000000 3 F 5.680676 5.451457 0.000000 4 O 2.811472 4.929955 4.246173 0.000000 5 H 2.811501 4.574299 4.583090 0.967051 0.000000 6 N 6.769926 5.084319 5.526656 4.155410 4.772029 7 N 6.438936 5.081305 3.533316 4.000681 4.689096 8 N 5.231612 5.231812 3.684002 2.862181 3.677016 9 N 2.618063 7.917123 4.765652 4.222590 4.236174 10 N 9.345228 15.108242 11.634047 11.738195 11.629669 11 C 7.188541 4.964861 4.748072 4.561372 5.183834 12 C 5.498597 5.219863 4.930675 3.011672 3.755456 13 C 4.162041 5.727522 3.010158 2.343437 3.202820 14 C 3.332864 4.909508 2.852801 1.416403 1.953665 15 C 4.632138 3.624693 2.369120 2.459516 2.575733 16 C 5.205059 2.352896 3.636778 2.772323 2.589534 17 C 6.537719 1.350780 4.101402 4.159153 3.928688 18 C 7.283983 2.373972 3.639205 5.056455 4.925897 19 C 6.880082 3.617698 2.377004 4.873934 4.903792 20 C 5.647612 4.082536 1.373364 3.762598 3.922782 21 C 2.818218 5.913898 2.883006 2.402355 2.654024 22 C 1.786545 6.872401 4.194725 2.881258 2.963364 23 C 1.689187 8.729839 6.617452 4.450292 4.378862 24 C 2.566711 8.874109 6.086252 4.914016 4.865069 25 C 3.989161 10.145060 7.094667 6.368455 6.295293 26 C 4.667043 11.243829 8.442892 7.307257 7.209328 27 C 6.045703 12.453154 9.465977 8.649206 8.542303 28 C 6.761953 12.676709 9.337542 9.151962 9.055112 29 C 6.320027 11.718444 8.140985 8.427886 8.352367 30 C 5.016370 10.429330 6.934064 7.046072 6.985214 31 C 8.180176 14.005183 10.582068 10.572170 10.468187 32 H 8.233593 5.181731 5.299248 5.573736 6.134983 33 H 4.939428 5.650043 5.544629 2.708442 3.438981 34 H 4.889242 2.570444 4.529917 2.407603 2.087234 35 H 8.316906 2.594584 4.548565 6.101856 5.919066 36 H 3.767565 6.177580 2.218281 3.380272 3.604662 37 H 2.421272 9.528732 7.684373 5.225058 5.118731 38 H 4.364617 11.257559 8.812008 7.137828 7.033725 39 H 6.726811 13.318796 10.487242 9.427551 9.309226 40 H 7.160554 12.080557 8.286745 9.066514 8.999522 41 H 4.978822 9.734808 6.004290 6.624166 6.588706 42 H 4.804867 6.184222 2.381011 3.300849 4.072302 43 H 3.743486 6.602525 3.929741 2.496253 3.433060 6 7 8 9 10 6 N 0.000000 7 N 2.275594 0.000000 8 N 2.196780 1.361834 0.000000 9 N 7.964971 6.871255 5.988752 0.000000 10 N 15.504814 14.274240 13.459856 7.608643 0.000000 11 C 1.360757 1.324988 2.083787 7.945354 15.441142 12 C 1.322474 2.218421 1.350214 6.764005 14.264296 13 C 3.600900 2.437442 1.443098 4.615009 12.027713 14 C 4.292659 3.359549 2.473632 3.782968 11.383150 15 C 4.279354 3.161255 2.852236 4.756728 12.219924 16 C 4.101686 3.630170 3.390039 5.755089 13.184613 17 C 4.670457 4.150376 4.318600 6.864341 14.114579 18 C 5.365519 4.318934 4.795072 7.139395 14.159046 19 C 5.466732 3.901753 4.402484 6.369289 13.284598 20 C 4.958744 3.294880 3.464172 5.173755 12.318141 21 C 5.729192 4.564086 3.759463 2.382088 9.942871 22 C 6.694365 5.781943 4.807854 1.344221 8.905864 23 C 8.401017 7.888526 6.731678 2.312879 7.760290 24 C 8.812987 7.940336 6.932590 1.342745 6.856955 25 C 10.228569 9.239021 8.288537 2.435824 5.391835 26 C 11.209139 10.387263 9.351558 3.715950 4.833431 27 C 12.528906 11.609403 10.620684 4.858057 3.511817 28 C 12.954958 11.812827 10.945783 5.063498 2.593506 29 C 12.122791 10.821693 10.058196 4.218168 3.513909 30 C 10.756437 9.504201 8.711620 2.834572 4.834219 31 C 14.353692 13.158636 12.322723 6.456816 1.168862 32 H 2.150500 2.099432 3.125885 8.884418 16.347863 33 H 2.154083 3.243375 2.132984 6.569534 13.969813 34 H 3.952808 4.048826 3.541252 5.920656 13.361998 35 H 6.123245 5.171973 5.774518 8.118141 14.958627 36 H 6.243896 4.727194 4.191335 2.554413 9.745463 37 H 9.117104 8.781449 7.568419 3.348420 7.686043 38 H 11.038531 10.429856 9.303757 4.070255 5.634935 39 H 13.316544 12.503398 11.464245 5.821153 3.492535 40 H 12.634385 11.183141 10.528604 4.858621 3.495099 41 H 10.178256 8.778404 8.096160 2.472799 5.654015 42 H 4.225227 2.510956 2.056198 4.688816 11.860819 43 H 4.009762 3.253702 2.080951 4.495091 11.716503 11 12 13 14 15 11 C 0.000000 12 C 2.087459 0.000000 13 C 3.467945 2.522931 0.000000 14 C 4.264911 3.234303 1.550878 0.000000 15 C 3.971162 3.618134 2.530047 1.560590 0.000000 16 C 4.001764 3.692086 3.520350 2.558575 1.396150 17 C 4.347441 4.611999 4.641950 3.830260 2.399573 18 C 4.698876 5.373006 5.025324 4.363932 2.805963 19 C 4.637364 5.290290 4.369350 3.850239 2.417577 20 C 4.272340 4.486779 3.129925 2.580409 1.394439 21 C 5.617230 4.626180 2.490423 1.476970 2.480281 22 C 6.768312 5.485478 3.508348 2.567737 3.708389 23 C 8.743754 7.114132 5.516668 4.729677 5.961401 24 C 8.945513 7.553908 5.586594 4.790521 5.882517 25 C 10.300692 8.972555 6.902439 6.157174 7.164914 26 C 11.394542 9.921305 7.996744 7.284457 8.372462 27 C 12.660676 11.245642 9.237253 8.547636 9.577696 28 C 12.942864 11.707519 9.525655 8.844359 9.743008 29 C 11.996462 10.921509 8.632478 7.946879 8.731775 30 C 10.656326 9.555026 7.294288 6.573811 7.395948 31 C 14.311009 13.110206 10.894778 10.235554 11.097015 32 H 1.081416 3.130968 4.455223 5.214550 4.710887 33 H 3.148536 1.080202 2.848778 3.354857 4.041402 34 H 4.213106 3.476400 3.751811 2.774829 2.171185 35 H 5.411954 6.286730 6.087713 5.451357 3.892410 36 H 5.901661 5.250923 2.937171 2.194506 2.702116 37 H 9.567969 7.825446 6.417114 5.676689 6.928068 38 H 11.351674 9.735637 8.015086 7.317617 8.494434 39 H 13.518759 12.018256 10.103505 9.430498 10.507046 40 H 12.400618 11.477819 9.108265 8.449724 9.109056 41 H 9.967969 9.032692 6.690106 5.971675 6.660190 42 H 3.761438 3.344290 1.088331 2.184142 2.840500 43 H 4.132058 2.785863 1.092786 2.156931 3.467331 16 17 18 19 20 16 C 0.000000 17 C 1.388244 0.000000 18 C 2.435129 1.396227 0.000000 19 C 2.784556 2.382143 1.380166 0.000000 20 C 2.396117 2.731790 2.385093 1.369313 0.000000 21 C 3.618091 4.776360 5.095130 4.359601 3.052367 22 C 4.639447 5.856519 6.295928 5.645340 4.385751 23 C 6.642776 7.909407 8.526886 8.007534 6.782530 24 C 6.752803 7.920906 8.319648 7.636165 6.439342 25 C 8.074923 9.173021 9.463448 8.710227 7.569563 26 C 9.202021 10.343980 10.727178 10.033565 8.878077 27 C 10.442158 11.533663 11.834171 11.090755 9.977835 28 C 10.691824 11.687487 11.825840 10.991472 9.951991 29 C 9.744005 10.669831 10.696332 9.801115 8.807711 30 C 8.406493 9.377084 9.464684 8.595250 7.547283 31 C 12.055882 13.012770 13.095379 12.236273 11.239334 32 H 4.639589 4.685549 4.857667 4.890317 4.800006 33 H 4.056660 5.136317 6.054596 6.014241 5.108748 34 H 1.083205 2.136577 3.404157 3.866543 3.393456 35 H 3.403051 2.142997 1.089153 2.176127 3.390177 36 H 3.991753 4.933353 4.949679 3.989046 2.740689 37 H 7.513242 8.792630 9.487246 9.029991 7.814439 38 H 9.228419 10.433169 10.947587 10.341837 9.151883 39 H 11.324426 12.443661 12.803817 12.097764 10.971271 40 H 10.163175 10.994462 10.887295 9.931642 9.024535 41 H 7.731591 8.627076 8.603581 7.672655 6.669953 42 H 4.038881 4.978644 5.062589 4.154852 2.933667 43 H 4.374840 5.592599 6.075030 5.439494 4.164776 21 22 23 24 25 21 C 0.000000 22 C 1.380077 0.000000 23 C 3.794854 2.431591 0.000000 24 C 3.530408 2.226068 1.403022 0.000000 25 C 4.806705 3.603158 2.544089 1.465281 0.000000 26 C 6.021409 4.725976 3.002817 2.502023 1.402802 27 C 7.222954 5.984687 4.386791 3.770887 2.422791 28 C 7.426938 6.336299 5.207036 4.263470 2.798330 29 C 6.485563 5.554419 4.963034 3.754618 2.422835 30 C 5.119413 4.171577 3.792419 2.478327 1.403408 31 C 8.803401 7.745818 6.605688 5.688100 4.222974 32 H 6.533153 7.740287 9.779824 9.932009 11.266626 33 H 4.652197 5.262957 6.573442 7.191211 8.630413 34 H 3.915704 4.709767 6.421725 6.752910 8.134626 35 H 6.147654 7.326223 9.532065 9.297299 10.397190 36 H 1.085003 2.084947 4.462309 3.870634 4.928665 37 H 4.842089 3.495380 1.081606 2.236650 2.927988 38 H 6.194524 4.833439 2.688913 2.736914 2.166058 39 H 8.155705 6.872143 5.038957 4.647214 3.406737 40 H 6.972960 6.200256 5.911527 4.624687 3.407465 41 H 4.494868 3.786380 4.071814 2.670253 2.149315 42 H 2.683704 3.809335 5.953999 5.780743 6.968704 43 H 2.784450 3.414152 5.049451 5.267117 6.580755 26 27 28 29 30 26 C 0.000000 27 C 1.384628 0.000000 28 C 2.411792 1.403418 0.000000 29 C 2.792027 2.430756 1.404090 0.000000 30 C 2.418419 2.791768 2.411575 1.383840 0.000000 31 C 3.713405 2.448885 1.424644 2.450709 3.713907 32 H 12.394476 13.643349 13.874289 12.881809 11.556077 33 H 9.463826 10.816465 11.395446 10.720338 9.355148 34 H 9.148422 10.440520 10.827125 9.991424 8.635873 35 H 11.666152 12.739631 12.682695 11.529471 10.338925 36 H 6.254851 7.331078 7.328796 6.238132 4.937156 37 H 2.860702 4.191085 5.246983 5.290746 4.308381 38 H 1.085053 2.130561 3.388784 3.877004 3.408394 39 H 2.147312 1.084349 2.158881 3.412447 3.876097 40 H 3.876614 3.412259 2.159188 1.084610 2.147429 41 H 3.397230 3.876095 3.398609 2.145873 1.084409 42 H 8.145466 9.299360 9.439800 8.449202 7.165635 43 H 7.553780 8.811695 9.209776 8.435526 7.114429 31 32 33 34 35 31 C 0.000000 32 H 15.228118 0.000000 33 H 12.808624 4.164135 0.000000 34 H 12.216512 4.935161 3.589883 0.000000 35 H 13.919143 5.386654 6.997022 4.274230 0.000000 36 H 8.643623 6.716941 5.448345 4.528355 5.949226 37 H 6.572164 10.621699 7.177104 7.186679 10.484506 38 H 4.577383 12.383880 9.172891 9.049700 11.911358 39 H 2.671278 14.521903 11.522409 11.255642 13.715274 40 H 2.673236 13.233826 11.363476 10.509452 11.665688 41 H 4.593565 10.819475 8.944766 8.074233 9.456094 42 H 10.759756 4.605766 3.834679 4.499814 6.087148 43 H 10.581581 5.162539 2.767969 4.406547 7.144896 36 37 38 39 40 36 H 0.000000 37 H 5.541039 0.000000 38 H 6.601181 2.178703 0.000000 39 H 8.330581 4.630439 2.454534 0.000000 40 H 6.568025 6.318430 4.961559 4.306504 0.000000 41 H 4.132276 4.798635 4.301452 4.960439 2.480020 42 H 2.718251 6.914647 8.293818 10.217021 8.813727 43 H 3.393076 5.857718 7.480433 9.613727 8.997633 41 42 43 41 H 0.000000 42 H 6.461668 0.000000 43 H 6.643486 1.781816 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): 0.3450138 0.0570255 0.0542935 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 2809.4440849741 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-23567.chk" B after Tr= 0.000115 -0.000024 0.000001 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 3.55D-15 for 2657. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2918 926. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2657. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3235 1144. Error on total polarization charges = 0.00968 SCF Done: E(RM06L) = -1754.61722688 A.U. after 7 cycles NFock= 7 Conv=0.90D-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 -0.000000461 -0.000004441 -0.000006188 2 9 0.000003354 0.000001835 0.000000011 3 9 0.000012256 0.000006063 0.000007296 4 8 -0.000005573 -0.000001813 0.000008836 5 1 0.000008903 0.000000813 0.000002639 6 7 -0.000005023 -0.000002574 0.000009279 7 7 0.000000302 0.000002550 0.000002353 8 7 -0.000007456 -0.000000471 0.000002842 9 7 -0.000002022 0.000000396 0.000003587 10 7 0.000001021 0.000004459 0.000002917 11 6 0.000006790 -0.000002986 -0.000000393 12 6 0.000005403 -0.000010241 -0.000003846 13 6 0.000011030 -0.000002372 -0.000003499 14 6 0.000002704 -0.000004700 -0.000004976 15 6 -0.000000019 0.000000302 0.000001561 16 6 0.000001294 -0.000001899 -0.000003777 17 6 -0.000002065 -0.000004682 -0.000001229 18 6 0.000001351 0.000006992 -0.000002722 19 6 0.000008750 -0.000003634 0.000004221 20 6 -0.000012779 -0.000004453 -0.000015305 21 6 -0.000004593 0.000001533 0.000008246 22 6 -0.000000580 0.000002796 -0.000000816 23 6 -0.000002513 0.000002148 0.000004153 24 6 0.000001346 0.000001612 -0.000010443 25 6 -0.000001598 -0.000002339 0.000002407 26 6 -0.000003332 -0.000000326 -0.000001538 27 6 -0.000001821 -0.000002798 0.000001751 28 6 0.000000270 0.000005403 0.000005963 29 6 -0.000000839 0.000004569 -0.000003487 30 6 -0.000001498 0.000006662 0.000000726 31 6 -0.000009120 -0.000001273 -0.000009876 32 1 0.000001842 -0.000002367 0.000004043 33 1 -0.000000035 -0.000000045 0.000000366 34 1 0.000003033 0.000003523 0.000001194 35 1 0.000004735 -0.000002754 0.000000132 36 1 0.000000504 -0.000003126 -0.000001764 37 1 -0.000002580 0.000002811 -0.000001613 38 1 -0.000003499 0.000004059 0.000000741 39 1 -0.000003154 0.000004110 -0.000002497 40 1 -0.000000052 -0.000000303 -0.000001574 41 1 -0.000000368 -0.000000899 0.000000074 42 1 -0.000000742 -0.000003187 -0.000000189 43 1 -0.000003163 0.000001046 0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015305 RMS 0.000004482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019106 RMS 0.000003262 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= -1.13D-08 DEPred=-1.80D-08 R= 6.28D-01 Trust test= 6.28D-01 RLast= 1.02D-03 DXMaxT set to 3.80D-01 ITU= 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00197 0.00586 0.00907 0.01029 0.01187 Eigenvalues --- 0.01191 0.01528 0.01580 0.01684 0.01787 Eigenvalues --- 0.01805 0.01827 0.02000 0.02041 0.02049 Eigenvalues --- 0.02068 0.02120 0.02127 0.02155 0.02170 Eigenvalues --- 0.02172 0.02188 0.02206 0.02209 0.02216 Eigenvalues --- 0.02237 0.02287 0.02304 0.02350 0.02387 Eigenvalues --- 0.02450 0.02479 0.02484 0.03600 0.04962 Eigenvalues --- 0.05229 0.05514 0.06368 0.06992 0.07355 Eigenvalues --- 0.08268 0.08549 0.09312 0.12646 0.13315 Eigenvalues --- 0.15682 0.15836 0.15978 0.15999 0.16002 Eigenvalues --- 0.16003 0.16005 0.16026 0.16103 0.16222 Eigenvalues --- 0.16368 0.17710 0.20393 0.22008 0.22260 Eigenvalues --- 0.22831 0.22983 0.23469 0.23632 0.23958 Eigenvalues --- 0.24028 0.24058 0.24841 0.24953 0.24969 Eigenvalues --- 0.25012 0.25065 0.25500 0.26063 0.26139 Eigenvalues --- 0.26550 0.28784 0.32163 0.33358 0.34180 Eigenvalues --- 0.34266 0.34672 0.34855 0.35023 0.35072 Eigenvalues --- 0.35141 0.35181 0.35264 0.35458 0.35610 Eigenvalues --- 0.35858 0.36137 0.37402 0.38137 0.39199 Eigenvalues --- 0.40278 0.41102 0.41460 0.41918 0.42294 Eigenvalues --- 0.43413 0.44433 0.44739 0.45198 0.45824 Eigenvalues --- 0.46316 0.46602 0.46672 0.47070 0.48878 Eigenvalues --- 0.48912 0.50838 0.51123 0.51618 0.52954 Eigenvalues --- 0.53248 0.54269 0.54976 0.55466 0.56405 Eigenvalues --- 0.58876 0.65592 1.22574 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-6.19272477D-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: 1.06546 -0.29664 0.23118 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020888 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37608 0.00000 0.00001 0.00000 0.00001 3.37609 R2 3.19210 0.00000 -0.00001 0.00001 0.00000 3.19210 R3 2.55260 -0.00000 -0.00001 0.00000 -0.00000 2.55260 R4 2.59528 0.00001 0.00002 0.00001 0.00003 2.59531 R5 1.82746 -0.00001 -0.00001 -0.00000 -0.00001 1.82745 R6 2.67661 -0.00000 0.00002 -0.00003 -0.00001 2.67661 R7 2.57146 0.00000 0.00000 -0.00000 0.00000 2.57146 R8 2.49911 -0.00001 -0.00000 -0.00001 -0.00001 2.49910 R9 2.57349 -0.00000 0.00000 -0.00000 -0.00000 2.57349 R10 2.50386 -0.00000 -0.00000 0.00000 -0.00000 2.50386 R11 2.55153 0.00000 0.00000 0.00001 0.00001 2.55154 R12 2.72706 -0.00001 -0.00001 -0.00001 -0.00002 2.72704 R13 2.54021 -0.00000 -0.00000 -0.00000 -0.00000 2.54021 R14 2.53742 -0.00001 -0.00000 -0.00001 -0.00001 2.53741 R15 2.20883 0.00000 0.00000 0.00000 0.00000 2.20883 R16 2.04358 -0.00000 -0.00000 -0.00000 -0.00000 2.04357 R17 2.04129 -0.00000 -0.00000 0.00000 -0.00000 2.04128 R18 2.93073 -0.00000 -0.00001 -0.00000 -0.00001 2.93073 R19 2.05665 -0.00000 -0.00001 -0.00000 -0.00001 2.05664 R20 2.06507 -0.00000 -0.00001 -0.00000 -0.00001 2.06506 R21 2.94909 0.00000 -0.00003 0.00004 0.00000 2.94909 R22 2.79107 -0.00000 0.00001 -0.00001 0.00001 2.79108 R23 2.63834 0.00000 -0.00000 0.00000 -0.00000 2.63834 R24 2.63511 0.00000 0.00001 -0.00001 -0.00000 2.63511 R25 2.62340 0.00000 0.00000 -0.00000 0.00000 2.62340 R26 2.04696 -0.00000 -0.00000 -0.00001 -0.00001 2.04695 R27 2.63849 0.00000 0.00001 0.00000 0.00001 2.63849 R28 2.60814 -0.00000 0.00001 -0.00001 -0.00000 2.60814 R29 2.05820 -0.00000 -0.00000 -0.00000 -0.00001 2.05819 R30 2.58763 -0.00001 -0.00001 -0.00000 -0.00001 2.58761 R31 2.60797 -0.00001 -0.00000 -0.00001 -0.00001 2.60796 R32 2.05036 -0.00000 -0.00000 -0.00000 -0.00001 2.05035 R33 2.65133 -0.00000 -0.00000 -0.00000 -0.00000 2.65132 R34 2.04394 -0.00000 -0.00000 -0.00000 -0.00000 2.04393 R35 2.76898 0.00000 0.00000 0.00000 0.00001 2.76899 R36 2.65091 -0.00000 -0.00000 -0.00000 -0.00000 2.65091 R37 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R38 2.61657 -0.00000 0.00000 -0.00000 -0.00000 2.61657 R39 2.05045 -0.00000 -0.00001 0.00000 -0.00001 2.05045 R40 2.65208 0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04912 -0.00000 -0.00001 -0.00000 -0.00001 2.04912 R42 2.65334 0.00000 0.00000 0.00000 0.00000 2.65335 R43 2.69219 -0.00000 -0.00001 -0.00000 -0.00001 2.69218 R44 2.61508 -0.00000 -0.00000 -0.00000 -0.00000 2.61508 R45 2.04962 -0.00000 -0.00001 0.00000 -0.00000 2.04961 R46 2.04924 -0.00000 -0.00000 0.00000 -0.00000 2.04923 A1 1.54885 -0.00001 -0.00000 -0.00001 -0.00001 1.54884 A2 1.89606 0.00000 -0.00000 0.00000 0.00000 1.89606 A3 1.78268 0.00000 0.00000 0.00001 0.00001 1.78269 A4 1.77504 -0.00000 0.00000 -0.00001 -0.00001 1.77504 A5 1.91579 0.00000 -0.00000 0.00001 0.00001 1.91581 A6 2.10581 -0.00000 -0.00000 -0.00001 -0.00002 2.10580 A7 2.25383 0.00000 0.00001 -0.00000 0.00001 2.25383 A8 1.95274 -0.00001 0.00000 -0.00001 -0.00001 1.95273 A9 2.02160 0.00000 -0.00000 0.00000 -0.00000 2.02160 A10 2.14700 0.00000 0.00000 0.00001 0.00001 2.14701 A11 2.11454 -0.00000 -0.00000 -0.00001 -0.00001 2.11453 A12 1.92953 -0.00000 -0.00000 -0.00001 -0.00001 1.92952 A13 2.21870 0.00000 0.00001 -0.00000 0.00001 2.21871 A14 2.13494 0.00000 -0.00001 0.00002 0.00001 2.13495 A15 1.94378 -0.00001 -0.00002 -0.00002 -0.00004 1.94375 A16 1.88171 0.00000 -0.00000 0.00001 0.00001 1.88171 A17 1.91141 0.00000 0.00002 0.00001 0.00003 1.91144 A18 1.92814 0.00000 0.00001 -0.00001 -0.00000 1.92814 A19 1.88667 0.00000 -0.00001 0.00000 -0.00000 1.88666 A20 1.91212 -0.00000 -0.00000 0.00001 0.00001 1.91214 A21 1.81923 -0.00000 -0.00002 -0.00001 -0.00002 1.81921 A22 1.94296 0.00001 -0.00000 0.00004 0.00003 1.94300 A23 1.95898 -0.00001 -0.00001 -0.00002 -0.00003 1.95895 A24 1.89903 -0.00001 0.00002 -0.00003 -0.00001 1.89903 A25 1.93119 0.00001 0.00002 0.00001 0.00003 1.93122 A26 1.91024 0.00000 -0.00001 0.00001 -0.00000 1.91024 A27 2.08985 0.00000 0.00002 -0.00001 0.00001 2.08986 A28 2.12180 -0.00000 -0.00000 -0.00001 -0.00001 2.12179 A29 2.06523 -0.00000 -0.00001 0.00001 -0.00000 2.06522 A30 2.07759 0.00000 0.00001 -0.00001 -0.00000 2.07759 A31 2.12489 -0.00000 -0.00001 -0.00001 -0.00002 2.12487 A32 2.07935 0.00000 0.00000 0.00002 0.00002 2.07937 A33 2.06662 0.00000 -0.00000 0.00001 0.00001 2.06663 A34 2.08697 -0.00000 0.00000 -0.00001 -0.00001 2.08696 A35 2.12896 -0.00000 -0.00000 0.00000 0.00000 2.12897 A36 2.06270 -0.00000 0.00001 -0.00001 -0.00000 2.06270 A37 2.07027 -0.00000 -0.00001 0.00001 -0.00001 2.07027 A38 2.14953 0.00000 0.00001 0.00000 0.00001 2.14954 A39 2.10018 0.00000 -0.00001 0.00001 -0.00000 2.10018 A40 2.05476 -0.00000 -0.00002 0.00001 -0.00001 2.05475 A41 2.09699 -0.00000 -0.00000 -0.00000 -0.00001 2.09698 A42 2.12977 0.00000 0.00002 -0.00001 0.00001 2.12978 A43 2.23320 -0.00002 0.00001 -0.00005 -0.00004 2.23316 A44 2.04278 0.00001 -0.00001 0.00002 0.00001 2.04279 A45 2.00695 0.00001 -0.00000 0.00003 0.00003 2.00698 A46 1.96745 0.00001 -0.00000 0.00001 0.00001 1.96746 A47 2.18603 -0.00001 0.00001 -0.00003 -0.00002 2.18601 A48 2.12824 0.00001 -0.00001 0.00002 0.00001 2.12825 A49 1.95262 0.00000 0.00000 -0.00000 0.00000 1.95263 A50 2.09829 -0.00000 -0.00000 -0.00000 -0.00001 2.09828 A51 2.23223 -0.00000 0.00000 0.00000 0.00000 2.23223 A52 2.00293 0.00000 -0.00000 0.00001 0.00001 2.00294 A53 2.09902 -0.00000 0.00000 -0.00001 -0.00001 2.09901 A54 2.18122 -0.00000 -0.00000 -0.00000 -0.00000 2.18122 A55 2.11978 0.00000 0.00000 0.00001 0.00001 2.11979 A56 2.08574 -0.00000 -0.00000 -0.00000 -0.00001 2.08574 A57 2.07765 0.00000 0.00000 -0.00000 -0.00000 2.07765 A58 2.10708 0.00000 -0.00000 0.00000 0.00000 2.10708 A59 2.10371 0.00000 0.00000 -0.00000 0.00000 2.10372 A60 2.07238 -0.00000 -0.00000 -0.00000 -0.00000 2.07238 A61 2.09046 -0.00000 -0.00000 0.00000 0.00000 2.09046 A62 2.10076 0.00000 -0.00000 0.00000 0.00000 2.10076 A63 2.09196 0.00000 0.00000 -0.00000 -0.00000 2.09196 A64 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09351 A65 2.09395 -0.00000 -0.00000 0.00000 0.00000 2.09396 A66 2.09571 0.00000 -0.00000 0.00000 0.00000 2.09571 A67 2.09029 -0.00000 -0.00000 0.00000 0.00000 2.09029 A68 2.09112 0.00000 0.00000 -0.00000 -0.00000 2.09112 A69 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A70 2.10737 0.00000 0.00000 0.00000 0.00000 2.10737 A71 2.07635 -0.00000 -0.00000 -0.00001 -0.00001 2.07634 A72 2.09947 0.00000 0.00000 0.00001 0.00001 2.09948 A73 3.14160 -0.00000 -0.00000 0.00000 -0.00000 3.14160 A74 3.14164 0.00001 -0.00020 0.00031 0.00011 3.14176 D1 -0.01462 -0.00000 0.00002 -0.00001 0.00001 -0.01461 D2 3.06957 0.00000 0.00001 -0.00000 0.00000 3.06958 D3 0.00536 -0.00000 -0.00002 0.00001 -0.00001 0.00535 D4 3.13751 -0.00000 -0.00001 0.00002 0.00002 3.13753 D5 -2.98211 0.00000 0.00014 -0.00019 -0.00005 -2.98216 D6 -0.93776 -0.00000 0.00015 -0.00021 -0.00005 -0.93782 D7 1.21037 -0.00000 0.00013 -0.00018 -0.00005 1.21032 D8 0.00325 -0.00000 0.00002 -0.00007 -0.00004 0.00320 D9 3.13440 -0.00000 0.00000 -0.00001 -0.00001 3.13439 D10 -0.01176 0.00000 -0.00001 0.00006 0.00005 -0.01171 D11 3.13375 0.00000 -0.00001 0.00001 0.00001 3.13376 D12 -0.01329 -0.00000 0.00002 -0.00001 0.00001 -0.01328 D13 -3.03313 -0.00000 0.00001 -0.00003 -0.00002 -3.03315 D14 0.00622 0.00000 -0.00003 0.00005 0.00002 0.00625 D15 -3.12514 -0.00000 -0.00000 -0.00001 -0.00001 -3.12515 D16 0.01667 -0.00000 -0.00001 -0.00003 -0.00004 0.01663 D17 -3.12862 0.00000 -0.00001 0.00001 0.00000 -3.12862 D18 3.02315 -0.00000 0.00000 -0.00001 -0.00001 3.02314 D19 -0.12214 0.00000 0.00000 0.00003 0.00003 -0.12211 D20 1.72637 0.00000 0.00001 0.00003 0.00004 1.72641 D21 -0.39159 0.00000 0.00001 0.00005 0.00006 -0.39153 D22 -2.47094 -0.00000 0.00001 0.00002 0.00003 -2.47091 D23 -1.26733 0.00000 0.00000 0.00000 0.00000 -1.26733 D24 2.89789 0.00000 0.00000 0.00002 0.00003 2.89792 D25 0.81854 -0.00000 -0.00000 -0.00000 -0.00001 0.81854 D26 0.02001 0.00000 -0.00001 0.00001 -0.00000 0.02000 D27 -3.06635 0.00000 -0.00000 0.00001 0.00000 -3.06635 D28 -0.01621 -0.00000 -0.00000 -0.00000 -0.00000 -0.01622 D29 3.13142 -0.00000 -0.00001 -0.00001 -0.00002 3.13140 D30 1.18763 0.00001 -0.00002 0.00001 -0.00001 1.18763 D31 -0.88690 -0.00000 -0.00001 -0.00001 -0.00003 -0.88693 D32 -2.98619 -0.00000 -0.00003 -0.00001 -0.00004 -2.98623 D33 -3.00489 0.00000 -0.00003 -0.00000 -0.00003 -3.00491 D34 1.20376 -0.00000 -0.00002 -0.00003 -0.00005 1.20371 D35 -0.89552 -0.00000 -0.00003 -0.00003 -0.00006 -0.89558 D36 -0.91288 0.00000 -0.00003 0.00001 -0.00001 -0.91289 D37 -2.98741 -0.00000 -0.00002 -0.00001 -0.00004 -2.98745 D38 1.19649 -0.00000 -0.00003 -0.00001 -0.00005 1.19644 D39 -0.08402 -0.00000 0.00001 -0.00001 -0.00000 -0.08402 D40 -3.10309 -0.00000 0.00001 0.00003 0.00004 -3.10304 D41 1.91119 -0.00000 -0.00000 -0.00001 -0.00002 1.91118 D42 -1.10787 -0.00000 -0.00000 0.00003 0.00003 -1.10784 D43 -2.25980 0.00000 0.00003 -0.00001 0.00001 -2.25979 D44 1.00431 0.00000 0.00003 0.00003 0.00006 1.00437 D45 0.20840 -0.00000 0.00003 -0.00007 -0.00004 0.20836 D46 -2.95861 -0.00000 0.00001 -0.00005 -0.00004 -2.95865 D47 -1.81578 -0.00000 0.00005 -0.00005 -0.00001 -1.81579 D48 1.30040 -0.00000 0.00002 -0.00003 -0.00001 1.30039 D49 2.37483 0.00000 0.00002 -0.00003 -0.00001 2.37482 D50 -0.79218 0.00000 -0.00001 -0.00001 -0.00002 -0.79219 D51 -3.04058 0.00000 -0.00001 0.00003 0.00002 -3.04057 D52 0.04454 0.00000 -0.00000 0.00001 0.00000 0.04454 D53 -0.01757 -0.00000 -0.00001 -0.00001 -0.00003 -0.01760 D54 3.06755 -0.00000 -0.00000 -0.00004 -0.00004 3.06751 D55 -0.01066 0.00000 0.00002 -0.00002 0.00001 -0.01065 D56 3.06900 -0.00000 0.00002 -0.00007 -0.00005 3.06895 D57 -3.03140 0.00000 0.00002 0.00003 0.00005 -3.03134 D58 0.04826 -0.00000 0.00002 -0.00003 -0.00001 0.04826 D59 -3.13970 -0.00000 -0.00000 -0.00001 -0.00001 -3.13971 D60 -0.03642 0.00000 -0.00000 0.00004 0.00004 -0.03638 D61 0.05688 0.00000 -0.00002 0.00002 0.00000 0.05688 D62 -3.12304 0.00000 -0.00001 0.00007 0.00005 -3.12298 D63 -3.12015 0.00000 0.00002 0.00002 0.00004 -3.12011 D64 0.05964 0.00000 0.00003 -0.00002 0.00001 0.05965 D65 0.06020 -0.00000 0.00002 -0.00003 -0.00001 0.06018 D66 -3.04320 -0.00000 0.00003 -0.00007 -0.00004 -3.04324 D67 -0.02939 -0.00000 -0.00001 -0.00001 -0.00003 -0.02942 D68 3.07215 -0.00000 -0.00002 0.00002 0.00000 3.07215 D69 3.05374 -0.00000 -0.00001 -0.00001 -0.00002 3.05371 D70 -0.02445 0.00000 -0.00001 0.00004 0.00004 -0.02442 D71 0.03416 -0.00000 -0.00002 -0.00001 -0.00003 0.03413 D72 3.11336 -0.00000 -0.00003 -0.00001 -0.00004 3.11332 D73 -3.08246 -0.00000 0.00001 -0.00004 -0.00003 -3.08249 D74 -0.00326 -0.00000 -0.00000 -0.00003 -0.00004 -0.00330 D75 0.00484 0.00000 0.00002 -0.00000 0.00001 0.00486 D76 3.14007 0.00000 0.00002 0.00000 0.00003 3.14010 D77 -3.12641 0.00000 0.00000 -0.00002 -0.00002 -3.12642 D78 0.00882 0.00000 0.00001 -0.00002 -0.00000 0.00882 D79 -3.08511 -0.00000 -0.00013 -0.00017 -0.00030 -3.08541 D80 0.05352 -0.00000 -0.00013 -0.00017 -0.00030 0.05322 D81 0.06318 -0.00000 -0.00014 -0.00018 -0.00032 0.06286 D82 -3.08138 -0.00000 -0.00014 -0.00018 -0.00032 -3.08169 D83 3.14029 -0.00000 0.00000 -0.00000 -0.00000 3.14029 D84 0.00438 -0.00000 -0.00001 -0.00001 -0.00002 0.00436 D85 0.00164 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D86 -3.13426 0.00000 -0.00001 -0.00001 -0.00002 -3.13428 D87 -3.14044 0.00000 -0.00000 0.00000 0.00000 -3.14044 D88 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 D89 -0.00174 0.00000 -0.00000 0.00000 0.00000 -0.00174 D90 3.14022 0.00000 -0.00000 0.00000 0.00000 3.14022 D91 -0.00064 0.00000 -0.00000 0.00001 0.00000 -0.00064 D92 -3.14016 -0.00000 -0.00000 -0.00000 -0.00001 -3.14017 D93 3.13537 0.00000 0.00000 0.00001 0.00002 3.13539 D94 -0.00415 -0.00000 0.00000 0.00000 0.00001 -0.00415 D95 -0.00029 -0.00000 0.00000 -0.00001 -0.00000 -0.00030 D96 -3.14047 -0.00000 0.00001 -0.00002 -0.00001 -3.14049 D97 3.13924 -0.00000 0.00000 0.00000 0.00001 3.13924 D98 -0.00094 -0.00000 0.00001 -0.00001 -0.00000 -0.00095 D99 0.00020 0.00000 -0.00000 0.00001 0.00000 0.00021 D100 -3.14139 0.00000 0.00000 0.00001 0.00001 -3.14138 D101 3.14038 0.00000 -0.00001 0.00002 0.00001 3.14040 D102 -0.00121 0.00000 0.00000 0.00002 0.00002 -0.00119 D103 0.00082 -0.00000 0.00000 -0.00001 -0.00000 0.00082 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -3.14077 -0.00000 -0.00000 -0.00000 -0.00001 -3.14078 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 0.001102 0.000006 NO RMS Displacement 0.000209 0.000004 NO Predicted change in Energy=-4.690185D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175941 5.357290 7.775211 2 9 0 0.039409 7.367710 1.070680 3 9 0 2.829290 10.167666 4.825043 4 8 0 2.569377 5.935564 5.052312 5 1 0 1.619799 5.752649 5.048045 6 7 0 4.945874 6.168566 1.651644 7 7 0 4.798704 8.215019 2.635869 8 7 0 4.641430 7.222442 3.554917 9 7 0 1.773210 7.738238 8.786751 10 7 0 0.082636 9.097385 16.079618 11 6 0 4.981243 7.522581 1.521058 12 6 0 4.720409 6.019799 2.946231 13 6 0 4.279810 7.531736 4.917294 14 6 0 2.760265 7.335120 5.157156 15 6 0 1.972757 8.099987 4.047984 16 6 0 1.291185 7.382831 3.062906 17 6 0 0.697457 8.073995 2.015526 18 6 0 0.724623 9.467906 1.939811 19 6 0 1.426976 10.159633 2.905767 20 6 0 2.046308 9.487052 3.925110 21 6 0 2.370835 7.854592 6.483785 22 6 0 2.086756 7.135439 7.626902 23 6 0 1.806332 5.512878 9.416108 24 6 0 1.626395 6.854085 9.786585 25 6 0 1.295654 7.315179 11.137533 26 6 0 1.201999 6.420517 12.213943 27 6 0 0.889946 6.872948 13.484818 28 6 0 0.665068 8.241130 13.701834 29 6 0 0.757454 9.145124 12.631446 30 6 0 1.070107 8.681434 11.365646 31 6 0 0.345049 8.711467 15.007962 32 1 0 5.156052 8.019055 0.576384 33 1 0 4.611303 5.090764 3.486436 34 1 0 1.257526 6.300159 3.066632 35 1 0 0.163095 9.958244 1.145770 36 1 0 2.317942 8.932540 6.595381 37 1 0 1.725674 4.634253 10.041708 38 1 0 1.378281 5.360108 12.066331 39 1 0 0.820371 6.176373 14.312917 40 1 0 0.583422 10.202051 12.801716 41 1 0 1.144082 9.372122 10.532930 42 1 0 4.565452 8.563800 5.111485 43 1 0 4.819502 6.868568 5.597819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318285 0.000000 3 F 5.680676 5.451461 0.000000 4 O 2.811294 4.930027 4.246161 0.000000 5 H 2.811234 4.574439 4.583118 0.967044 0.000000 6 N 6.769695 5.084178 5.526589 4.155306 4.771929 7 N 6.438815 5.081204 3.533256 4.000626 4.689062 8 N 5.231473 5.231743 3.683940 2.862106 3.676952 9 N 2.618076 7.917140 4.765769 4.222505 4.236038 10 N 9.345235 15.108338 11.634220 11.738078 11.629519 11 C 7.188368 4.964731 4.748019 4.561302 5.183783 12 C 5.498389 5.219800 4.930625 3.011580 3.755366 13 C 4.161992 5.727508 3.010090 2.343411 3.202797 14 C 3.332786 4.909522 2.852784 1.416399 1.953659 15 C 4.632050 3.624694 2.369127 2.459543 2.575791 16 C 5.204943 2.352900 3.636784 2.772380 2.589645 17 C 6.537612 1.350778 4.101409 4.159211 3.928809 18 C 7.283913 2.373969 3.639210 5.056502 4.926012 19 C 6.880039 3.617696 2.377008 4.873960 4.903881 20 C 5.647567 4.082527 1.373380 3.762612 3.922839 21 C 2.818205 5.913908 2.883040 2.402332 2.653972 22 C 1.786551 6.872382 4.194779 2.881169 2.963218 23 C 1.689189 8.729752 6.617505 4.450125 4.378613 24 C 2.566714 8.874082 6.086352 4.913882 4.864870 25 C 3.989166 10.145070 7.094805 6.368329 6.295111 26 C 4.667050 11.243714 8.443048 7.307110 7.209070 27 C 6.045711 12.453073 9.466147 8.649066 8.542066 28 C 6.761962 12.676765 9.337710 9.151845 9.054950 29 C 6.320033 11.718622 8.141132 8.427788 8.352275 30 C 5.016376 10.429504 6.934198 7.045978 6.985129 31 C 8.180180 14.005247 10.582240 10.572050 10.468024 32 H 8.233418 5.181565 5.299193 5.573666 6.134936 33 H 4.939191 5.650006 5.544580 2.708342 3.438867 34 H 4.889091 2.570466 4.529907 2.407656 2.087345 35 H 8.316840 2.594573 4.548571 6.101903 5.919187 36 H 3.767569 6.177600 2.218358 3.380258 3.604631 37 H 2.421267 9.528622 7.684415 5.224876 5.118465 38 H 4.364628 11.257326 8.812167 7.137669 7.033402 39 H 6.726817 13.318635 10.487418 9.427398 9.308946 40 H 7.160557 12.080838 8.286882 9.066432 8.999481 41 H 4.978817 9.735099 6.004398 6.624090 6.588691 42 H 4.804884 6.184157 2.380902 3.300824 4.072280 43 H 3.743450 6.602531 3.929653 2.496225 3.433020 6 7 8 9 10 6 N 0.000000 7 N 2.275594 0.000000 8 N 2.196768 1.361834 0.000000 9 N 7.964887 6.871265 5.988725 0.000000 10 N 15.504693 14.274251 13.459797 7.608628 0.000000 11 C 1.360758 1.324988 2.083780 7.945331 15.441114 12 C 1.322468 2.218433 1.350217 6.763926 14.264162 13 C 3.600881 2.437422 1.443088 4.615018 12.027677 14 C 4.292592 3.359515 2.473590 3.782955 11.383121 15 C 4.279282 3.161214 2.852194 4.756742 12.219966 16 C 4.101567 3.630095 3.389977 5.755090 13.184653 17 C 4.670345 4.150293 4.318540 6.864362 14.114674 18 C 5.365412 4.318837 4.795002 7.139459 14.159222 19 C 5.466634 3.901655 4.402408 6.369380 13.284802 20 C 4.958678 3.294829 3.464125 5.173827 12.318275 21 C 5.729145 4.564090 3.759453 2.382088 9.942856 22 C 6.694259 5.781917 4.807805 1.344220 8.905848 23 C 8.400806 7.888440 6.731564 2.312880 7.760295 24 C 8.812839 7.940304 6.932518 1.342740 6.856957 25 C 10.228437 9.239013 8.288479 2.435819 5.391834 26 C 11.209025 10.387301 9.351551 3.715954 4.833429 27 C 12.528796 11.609447 10.620674 4.858057 3.511816 28 C 12.954841 11.812841 10.945735 5.063489 2.593502 29 C 12.122657 10.821661 10.058099 4.218147 3.513908 30 C 10.756297 9.504156 8.711515 2.834550 4.834216 31 C 14.353576 13.158654 12.322675 6.456801 1.168863 32 H 2.150505 2.099423 3.125874 8.884403 16.347863 33 H 2.154079 3.243386 2.132991 6.569416 13.969612 34 H 3.952647 4.048727 3.541163 5.920622 13.361985 35 H 6.123116 5.171856 5.774434 8.118220 14.958856 36 H 6.243887 4.727235 4.191355 2.554445 9.745487 37 H 9.116852 8.781336 7.568277 3.348418 7.686057 38 H 11.038433 10.429929 9.303794 4.070272 5.634928 39 H 13.316444 12.503466 11.464263 5.821154 3.492534 40 H 12.634243 11.183083 10.528475 4.858591 3.495099 41 H 10.178095 8.778309 8.096001 2.472755 5.654016 42 H 4.225206 2.510922 2.056190 4.688897 11.860872 43 H 4.009771 3.253692 2.080958 4.495054 11.716383 11 12 13 14 15 11 C 0.000000 12 C 2.087464 0.000000 13 C 3.467926 2.522929 0.000000 14 C 4.264867 3.234258 1.550874 0.000000 15 C 3.971113 3.618098 2.530040 1.560593 0.000000 16 C 4.001669 3.692025 3.520342 2.558584 1.396149 17 C 4.347342 4.611949 4.641934 3.830267 2.399573 18 C 4.698772 5.372953 5.025287 4.363934 2.805964 19 C 4.637270 5.290233 4.369296 3.850231 2.417577 20 C 4.272290 4.486744 3.129892 2.580403 1.394439 21 C 5.617217 4.626149 2.490446 1.476974 2.480284 22 C 6.768254 5.485386 3.508349 2.567710 3.708369 23 C 8.743613 7.113938 5.516630 4.729612 5.961340 24 C 8.945436 7.553767 5.586575 4.790477 5.882497 25 C 10.300639 8.972423 6.902424 6.157142 7.164921 26 C 11.394517 9.921203 7.996801 7.284431 8.372429 27 C 12.660659 11.245538 9.237297 8.547611 9.577679 28 C 12.942835 11.707395 9.525637 8.844334 9.743038 29 C 11.996406 10.921358 8.632390 7.946847 8.731843 30 C 10.656258 9.554871 7.294193 6.573777 7.396015 31 C 14.310986 13.110080 10.894755 10.235525 11.097047 32 H 1.081413 3.130972 4.455197 5.214502 4.710831 33 H 3.148540 1.080200 2.848786 3.354814 4.041371 34 H 4.212978 3.476300 3.751791 2.774826 2.171172 35 H 5.411825 6.286662 6.087666 5.451356 3.892409 36 H 5.901687 5.250924 2.937202 2.194514 2.702135 37 H 9.567792 7.825214 6.417059 5.676612 6.927993 38 H 11.351669 9.735565 8.015208 7.317599 8.494364 39 H 13.518757 12.018168 10.103587 9.430475 10.507004 40 H 12.400549 11.477651 9.108127 8.449688 9.109157 41 H 9.967870 9.032507 6.689931 5.971630 6.660297 42 H 3.761407 3.344290 1.088328 2.184134 2.840461 43 H 4.132054 2.785883 1.092782 2.156922 3.467324 16 17 18 19 20 16 C 0.000000 17 C 1.388245 0.000000 18 C 2.435133 1.396230 0.000000 19 C 2.784558 2.382145 1.380166 0.000000 20 C 2.396113 2.731784 2.385085 1.369306 0.000000 21 C 3.618096 4.776366 5.095145 4.359621 3.052386 22 C 4.639418 5.856499 6.295936 5.645367 4.385770 23 C 6.642685 7.909332 8.526860 8.007545 6.782529 24 C 6.752762 7.920888 8.319682 7.636234 6.439389 25 C 8.074911 9.173039 9.463530 8.710346 7.569647 26 C 9.201928 10.343900 10.727174 10.033631 8.878133 27 C 10.442089 11.533613 11.834202 11.090853 9.977912 28 C 10.691842 11.687548 11.825977 10.991643 9.952109 29 C 9.744101 10.669989 10.696557 9.801342 8.807856 30 C 8.406589 9.377238 9.464897 8.595463 7.547421 31 C 12.055903 13.012838 13.095528 12.236457 11.239458 32 H 4.639480 4.685426 4.857537 4.890205 4.799948 33 H 4.056616 5.136286 6.054560 6.014195 5.108716 34 H 1.083201 2.136585 3.404164 3.866540 3.393443 35 H 3.403051 2.142992 1.089150 2.176130 3.390169 36 H 3.991768 4.933371 4.949709 3.989089 2.740733 37 H 7.513132 8.792534 9.487205 9.029989 7.814425 38 H 9.228253 10.432995 10.947496 10.341844 9.151907 39 H 11.324308 12.443549 12.803793 12.097826 10.971329 40 H 10.163333 10.994704 10.887603 9.931928 9.024709 41 H 7.731764 8.627327 8.603884 7.672927 6.670120 42 H 4.038835 4.978579 5.062498 4.154745 2.933592 43 H 4.374845 5.592596 6.074999 5.439438 4.164735 21 22 23 24 25 21 C 0.000000 22 C 1.380071 0.000000 23 C 3.794838 2.431583 0.000000 24 C 3.530395 2.226055 1.403020 0.000000 25 C 4.806698 3.603148 2.544088 1.465284 0.000000 26 C 6.021416 4.725977 3.002817 2.502031 1.402801 27 C 7.222958 5.984684 4.386794 3.770894 2.422791 28 C 7.426930 6.336288 5.207043 4.263476 2.798333 29 C 6.485538 5.554398 4.963039 3.754618 2.422836 30 C 5.119387 4.171556 3.792423 2.478326 1.403410 31 C 8.803387 7.745802 6.605690 5.688101 4.222972 32 H 6.533137 7.740230 9.779687 9.931940 11.266587 33 H 4.652154 5.262840 6.573206 7.191025 8.630227 34 H 3.915694 4.709712 6.421592 6.752827 8.134566 35 H 6.147672 7.326239 9.532051 9.297351 10.397298 36 H 1.085000 2.084959 4.462323 3.870658 4.928699 37 H 4.842069 3.495369 1.081603 2.236649 2.927988 38 H 6.194548 4.833453 2.688912 2.736927 2.166056 39 H 8.155714 6.872142 5.038957 4.647220 3.406735 40 H 6.972923 6.200227 5.911530 4.624682 3.407464 41 H 4.494818 3.786341 4.071809 2.670237 2.149310 42 H 2.683753 3.809392 5.954044 5.780808 6.968780 43 H 2.784448 3.414132 5.049398 5.267058 6.580684 26 27 28 29 30 26 C 0.000000 27 C 1.384628 0.000000 28 C 2.411794 1.403420 0.000000 29 C 2.792027 2.430758 1.404091 0.000000 30 C 2.418419 2.791768 2.411576 1.383838 0.000000 31 C 3.713402 2.448883 1.424639 2.450707 3.713903 32 H 12.394460 13.643347 13.874282 12.881779 11.556032 33 H 9.463665 10.816299 11.395259 10.720130 9.354941 34 H 9.148272 10.440393 10.827091 9.991475 8.635927 35 H 11.666160 12.739681 12.682871 11.529752 10.339187 36 H 6.254904 7.331128 7.328828 6.238140 4.937162 37 H 2.860695 4.191086 5.246996 5.290761 4.308394 38 H 1.085049 2.130555 3.388781 3.877001 3.408393 39 H 2.147310 1.084346 2.158880 3.412446 3.876094 40 H 3.876611 3.412259 2.159187 1.084607 2.147425 41 H 3.397224 3.876094 3.398611 2.145875 1.084407 42 H 8.145636 9.299518 9.439874 8.449177 7.165599 43 H 7.553819 8.811708 9.209686 8.435333 7.114231 31 32 33 34 35 31 C 0.000000 32 H 15.228120 0.000000 33 H 12.808433 4.164138 0.000000 34 H 12.216480 4.935023 3.589804 0.000000 35 H 13.919337 5.386490 6.996973 4.274234 0.000000 36 H 8.643650 6.716968 5.448329 4.528354 5.949261 37 H 6.572174 10.621523 7.176827 7.186522 10.484477 38 H 4.577376 12.383878 9.172762 9.049467 11.911263 39 H 2.671276 14.521913 11.522257 11.255460 13.715259 40 H 2.673235 13.233789 11.363252 10.509569 11.666070 41 H 4.593564 10.819404 8.944535 8.074369 9.456460 42 H 10.759826 4.605724 3.834692 4.499763 6.087045 43 H 10.581484 5.162528 2.768008 4.406549 7.144856 36 37 38 39 40 36 H 0.000000 37 H 5.541049 0.000000 38 H 6.601252 2.178679 0.000000 39 H 8.330638 4.630436 2.454528 0.000000 40 H 6.568014 6.318446 4.961553 4.306502 0.000000 41 H 4.132247 4.798641 4.301445 4.960434 2.480023 42 H 2.718312 6.914679 8.294069 10.217231 8.813630 43 H 3.393068 5.857653 7.480581 9.613799 8.997367 41 42 43 41 H 0.000000 42 H 6.461518 0.000000 43 H 6.643178 1.781817 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): 0.3450255 0.0570253 0.0542938 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 2809.4559422893 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-23567.chk" B after Tr= 0.000216 -0.000113 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 3.55D-15 for 2527. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3032 2914. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2527. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2015 746. Error on total polarization charges = 0.00968 SCF Done: E(RM06L) = -1754.61722688 A.U. after 7 cycles NFock= 7 Conv=0.49D-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 -0.000001756 -0.000001690 0.000000981 2 9 0.000002222 0.000000633 0.000000232 3 9 0.000005413 0.000002205 0.000003993 4 8 -0.000004349 -0.000001177 0.000000801 5 1 0.000001737 -0.000000943 -0.000000137 6 7 0.000002903 -0.000002993 0.000001812 7 7 0.000002398 -0.000003106 0.000002047 8 7 -0.000000119 -0.000001121 0.000004467 9 7 -0.000001199 -0.000000254 -0.000000918 10 7 -0.000002586 0.000003226 -0.000000033 11 6 0.000001510 -0.000003439 -0.000000613 12 6 0.000000060 -0.000002529 -0.000002633 13 6 0.000005545 -0.000000348 -0.000000622 14 6 0.000001308 -0.000000825 0.000001325 15 6 0.000001354 -0.000000917 0.000000807 16 6 0.000000076 0.000000230 -0.000001264 17 6 0.000002138 -0.000002634 -0.000002362 18 6 0.000002433 0.000002564 -0.000001160 19 6 0.000004774 -0.000001628 0.000002113 20 6 -0.000003268 -0.000001962 -0.000007730 21 6 -0.000001526 0.000000309 0.000000878 22 6 0.000001024 0.000002581 -0.000000639 23 6 -0.000001779 0.000001008 0.000001539 24 6 -0.000001234 0.000000323 -0.000001622 25 6 -0.000001555 0.000000039 0.000001460 26 6 -0.000002434 0.000000740 -0.000000756 27 6 -0.000002704 0.000000799 0.000000465 28 6 -0.000002329 0.000002726 0.000000861 29 6 -0.000001188 0.000002925 -0.000001866 30 6 -0.000001399 0.000003405 0.000000142 31 6 -0.000002132 0.000001514 -0.000003314 32 1 0.000002273 -0.000002926 0.000001792 33 1 -0.000000259 -0.000000496 0.000001161 34 1 0.000001137 0.000000195 0.000001252 35 1 0.000003286 -0.000001080 -0.000000897 36 1 0.000000629 -0.000000818 -0.000001008 37 1 -0.000002869 0.000001380 -0.000000085 38 1 -0.000003131 0.000002174 0.000000535 39 1 -0.000003364 0.000002587 -0.000000875 40 1 -0.000000605 0.000001330 -0.000001221 41 1 -0.000000410 0.000000625 -0.000000357 42 1 0.000000929 -0.000002087 0.000000636 43 1 -0.000000954 -0.000000546 0.000000811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007730 RMS 0.000002090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006143 RMS 0.000000816 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= -4.84D-09 DEPred=-4.69D-09 R= 1.03D+00 Trust test= 1.03D+00 RLast= 6.98D-04 DXMaxT set to 3.80D-01 ITU= 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00250 0.00589 0.00895 0.01033 0.01174 Eigenvalues --- 0.01243 0.01523 0.01584 0.01657 0.01788 Eigenvalues --- 0.01804 0.01827 0.02003 0.02041 0.02049 Eigenvalues --- 0.02069 0.02120 0.02127 0.02158 0.02171 Eigenvalues --- 0.02172 0.02188 0.02206 0.02210 0.02218 Eigenvalues --- 0.02237 0.02288 0.02296 0.02343 0.02439 Eigenvalues --- 0.02464 0.02479 0.02526 0.03599 0.04968 Eigenvalues --- 0.05240 0.05537 0.06442 0.07017 0.07455 Eigenvalues --- 0.08354 0.08550 0.09242 0.12647 0.13472 Eigenvalues --- 0.15485 0.15833 0.15916 0.15991 0.16000 Eigenvalues --- 0.16003 0.16006 0.16009 0.16051 0.16128 Eigenvalues --- 0.16335 0.17568 0.20493 0.22051 0.22440 Eigenvalues --- 0.22931 0.23005 0.23429 0.23641 0.23912 Eigenvalues --- 0.24020 0.24362 0.24592 0.24889 0.24958 Eigenvalues --- 0.25015 0.25085 0.25475 0.26089 0.26129 Eigenvalues --- 0.26376 0.29510 0.32273 0.33885 0.34117 Eigenvalues --- 0.34291 0.34665 0.34856 0.35025 0.35073 Eigenvalues --- 0.35142 0.35185 0.35287 0.35457 0.35626 Eigenvalues --- 0.35918 0.36174 0.37036 0.37880 0.39372 Eigenvalues --- 0.40291 0.41298 0.41466 0.41751 0.42300 Eigenvalues --- 0.43396 0.44275 0.44679 0.44882 0.45499 Eigenvalues --- 0.45716 0.46408 0.46663 0.46717 0.48674 Eigenvalues --- 0.48908 0.50835 0.51112 0.51619 0.52049 Eigenvalues --- 0.53136 0.54504 0.54803 0.54974 0.56179 Eigenvalues --- 0.58821 0.65657 1.22490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.76874751D-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: 1.15261 -0.15261 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004236 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 3.37609 0.00000 0.00000 0.00001 0.00001 3.37610 R2 3.19210 0.00000 0.00000 -0.00000 0.00000 3.19211 R3 2.55260 -0.00000 -0.00000 -0.00000 -0.00000 2.55260 R4 2.59531 0.00001 0.00000 0.00001 0.00002 2.59533 R5 1.82745 -0.00000 -0.00000 -0.00000 -0.00000 1.82744 R6 2.67661 0.00000 -0.00000 0.00000 0.00000 2.67661 R7 2.57146 -0.00000 0.00000 -0.00000 -0.00000 2.57146 R8 2.49910 -0.00000 -0.00000 -0.00000 -0.00000 2.49910 R9 2.57349 -0.00000 -0.00000 -0.00000 -0.00000 2.57349 R10 2.50386 0.00000 -0.00000 0.00000 0.00000 2.50387 R11 2.55154 0.00000 0.00000 0.00000 0.00000 2.55154 R12 2.72704 -0.00000 -0.00000 -0.00000 -0.00000 2.72704 R13 2.54021 -0.00000 -0.00000 -0.00000 -0.00000 2.54021 R14 2.53741 0.00000 -0.00000 -0.00000 -0.00000 2.53741 R15 2.20883 0.00000 0.00000 0.00000 0.00000 2.20883 R16 2.04357 -0.00000 -0.00000 -0.00000 -0.00000 2.04357 R17 2.04128 -0.00000 -0.00000 -0.00000 -0.00000 2.04128 R18 2.93073 0.00000 -0.00000 0.00001 0.00001 2.93074 R19 2.05664 -0.00000 -0.00000 -0.00000 -0.00000 2.05664 R20 2.06506 -0.00000 -0.00000 -0.00000 -0.00000 2.06506 R21 2.94909 0.00000 0.00000 -0.00000 0.00000 2.94909 R22 2.79108 0.00000 0.00000 0.00000 0.00000 2.79108 R23 2.63834 -0.00000 -0.00000 0.00000 -0.00000 2.63834 R24 2.63511 0.00000 -0.00000 0.00000 0.00000 2.63511 R25 2.62340 -0.00000 0.00000 -0.00000 0.00000 2.62340 R26 2.04695 -0.00000 -0.00000 -0.00000 -0.00000 2.04695 R27 2.63849 0.00000 0.00000 0.00000 0.00000 2.63850 R28 2.60814 0.00000 -0.00000 0.00000 0.00000 2.60814 R29 2.05819 -0.00000 -0.00000 -0.00000 -0.00000 2.05819 R30 2.58761 -0.00000 -0.00000 -0.00001 -0.00001 2.58761 R31 2.60796 -0.00000 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-0.00000 1.78268 A4 1.77504 0.00000 -0.00000 0.00000 0.00000 1.77504 A5 1.91581 -0.00000 0.00000 -0.00001 -0.00000 1.91580 A6 2.10580 -0.00000 -0.00000 -0.00000 -0.00000 2.10579 A7 2.25383 0.00000 0.00000 0.00001 0.00001 2.25385 A8 1.95273 0.00000 -0.00000 0.00000 0.00000 1.95273 A9 2.02160 0.00000 -0.00000 0.00000 0.00000 2.02160 A10 2.14701 0.00000 0.00000 0.00000 0.00000 2.14702 A11 2.11453 -0.00000 -0.00000 -0.00000 -0.00000 2.11452 A12 1.92952 0.00000 -0.00000 0.00001 0.00000 1.92952 A13 2.21871 -0.00000 0.00000 -0.00000 0.00000 2.21871 A14 2.13495 -0.00000 0.00000 -0.00001 -0.00000 2.13495 A15 1.94375 0.00000 -0.00001 0.00001 0.00001 1.94375 A16 1.88171 -0.00000 0.00000 0.00000 0.00000 1.88171 A17 1.91144 -0.00000 0.00000 -0.00000 0.00000 1.91144 A18 1.92814 -0.00000 -0.00000 -0.00000 -0.00000 1.92814 A19 1.88666 -0.00000 -0.00000 -0.00001 -0.00001 1.88666 A20 1.91214 0.00000 0.00000 -0.00000 -0.00000 1.91214 A21 1.81921 0.00000 -0.00000 0.00001 0.00000 1.81922 A22 1.94300 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0.00001 0.00001 0.00001 -3.10303 D41 1.91118 0.00000 -0.00000 0.00003 0.00003 1.91120 D42 -1.10784 0.00000 0.00000 0.00002 0.00002 -1.10782 D43 -2.25979 0.00000 0.00000 0.00002 0.00003 -2.25976 D44 1.00437 0.00000 0.00001 0.00001 0.00002 1.00440 D45 0.20836 0.00000 -0.00001 0.00004 0.00004 0.20840 D46 -2.95865 0.00000 -0.00001 0.00003 0.00003 -2.95862 D47 -1.81579 0.00000 -0.00000 0.00004 0.00004 -1.81575 D48 1.30039 0.00000 -0.00000 0.00003 0.00002 1.30042 D49 2.37482 0.00000 -0.00000 0.00004 0.00003 2.37485 D50 -0.79219 0.00000 -0.00000 0.00003 0.00002 -0.79217 D51 -3.04057 0.00000 0.00000 0.00000 0.00000 -3.04057 D52 0.04454 0.00000 0.00000 0.00000 0.00000 0.04454 D53 -0.01760 0.00000 -0.00000 0.00001 0.00001 -0.01759 D54 3.06751 0.00000 -0.00001 0.00001 0.00001 3.06752 D55 -0.01065 -0.00000 0.00000 -0.00001 -0.00001 -0.01066 D56 3.06895 0.00000 -0.00001 0.00000 -0.00000 3.06895 D57 -3.03134 -0.00000 0.00001 -0.00002 -0.00001 -3.03136 D58 0.04826 -0.00000 -0.00000 -0.00001 -0.00001 0.04825 D59 -3.13971 0.00000 -0.00000 0.00001 0.00000 -3.13970 D60 -0.03638 -0.00000 0.00001 -0.00001 -0.00001 -0.03639 D61 0.05688 0.00000 0.00000 0.00001 0.00001 0.05688 D62 -3.12298 -0.00000 0.00001 -0.00001 -0.00000 -3.12299 D63 -3.12011 -0.00000 0.00001 -0.00001 -0.00001 -3.12012 D64 0.05965 -0.00000 0.00000 -0.00001 -0.00000 0.05964 D65 0.06018 0.00000 -0.00000 0.00000 0.00000 0.06019 D66 -3.04324 0.00000 -0.00001 0.00001 0.00001 -3.04324 D67 -0.02942 -0.00000 -0.00000 0.00000 -0.00000 -0.02942 D68 3.07215 -0.00000 0.00000 -0.00001 -0.00001 3.07215 D69 3.05371 0.00000 -0.00000 0.00001 0.00001 3.05373 D70 -0.02442 -0.00000 0.00001 -0.00000 0.00000 -0.02441 D71 0.03413 -0.00000 -0.00000 -0.00001 -0.00001 0.03412 D72 3.11332 -0.00000 -0.00001 -0.00000 -0.00001 3.11331 D73 -3.08249 0.00000 -0.00000 0.00000 -0.00000 -3.08249 D74 -0.00330 0.00000 -0.00001 0.00001 0.00000 -0.00329 D75 0.00486 0.00000 0.00000 -0.00000 -0.00000 0.00486 D76 3.14010 0.00000 0.00000 0.00000 0.00001 3.14010 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-0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D96 -3.14049 -0.00000 -0.00000 0.00000 -0.00000 -3.14049 D97 3.13924 -0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 D99 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D100 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D101 3.14040 0.00000 0.00000 0.00000 0.00000 3.14040 D102 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D103 0.00082 -0.00000 -0.00000 -0.00000 -0.00000 0.00082 D104 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D105 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 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 0.000303 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-4.125431D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175958 5.357288 7.775214 2 9 0 0.039359 7.367710 1.070679 3 9 0 2.829281 10.167657 4.825025 4 8 0 2.569347 5.935556 5.052311 5 1 0 1.619774 5.752627 5.048032 6 7 0 4.945960 6.168581 1.651663 7 7 0 4.798765 8.215026 2.635905 8 7 0 4.641430 7.222444 3.554934 9 7 0 1.773160 7.738235 8.786736 10 7 0 0.082677 9.097382 16.079625 11 6 0 4.981348 7.522598 1.521095 12 6 0 4.720412 6.019806 2.946233 13 6 0 4.279785 7.531738 4.917303 14 6 0 2.760232 7.335115 5.157147 15 6 0 1.972730 8.099979 4.047970 16 6 0 1.291143 7.382826 3.062900 17 6 0 0.697426 8.073990 2.015514 18 6 0 0.724611 9.467902 1.939789 19 6 0 1.426974 10.159626 2.905740 20 6 0 2.046293 9.487044 3.925085 21 6 0 2.370777 7.854590 6.483769 22 6 0 2.086724 7.135438 7.626891 23 6 0 1.806364 5.512883 9.416113 24 6 0 1.626388 6.854086 9.786579 25 6 0 1.295656 7.315179 11.137532 26 6 0 1.201984 6.420513 12.213937 27 6 0 0.889940 6.872944 13.484814 28 6 0 0.665088 8.241130 13.701837 29 6 0 0.757493 9.145129 12.631453 30 6 0 1.070135 8.681439 11.365652 31 6 0 0.345078 8.711464 15.007965 32 1 0 5.156213 8.019083 0.576437 33 1 0 4.611261 5.090769 3.486423 34 1 0 1.257472 6.300155 3.066644 35 1 0 0.163085 9.958237 1.145745 36 1 0 2.317855 8.932537 6.595350 37 1 0 1.725740 4.634261 10.041723 38 1 0 1.378244 5.360102 12.066321 39 1 0 0.820350 6.176367 14.312909 40 1 0 0.583483 10.202058 12.801729 41 1 0 1.144124 9.372126 10.532938 42 1 0 4.565420 8.563802 5.111499 43 1 0 4.819462 6.868574 5.597840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318309 0.000000 3 F 5.680678 5.451467 0.000000 4 O 2.811289 4.930041 4.246164 0.000000 5 H 2.811255 4.574445 4.583135 0.967042 0.000000 6 N 6.769711 5.084308 5.526587 4.155358 4.771986 7 N 6.438811 5.081322 3.533254 4.000664 4.689110 8 N 5.231455 5.231796 3.683925 2.862122 3.676970 9 N 2.618078 7.917127 4.765778 4.222499 4.236045 10 N 9.345233 15.108346 11.634231 11.738071 11.629535 11 C 7.188379 4.964889 4.748020 4.561353 5.183846 12 C 5.498385 5.219847 4.930609 3.011601 3.755382 13 C 4.161968 5.727533 3.010075 2.343421 3.202809 14 C 3.332784 4.909525 2.852783 1.416401 1.953668 15 C 4.632063 3.624694 2.369132 2.459549 2.575804 16 C 5.204960 2.352900 3.636790 2.772391 2.589652 17 C 6.537635 1.350776 4.101415 4.159222 3.928819 18 C 7.283937 2.373969 3.639215 5.056512 4.926029 19 C 6.880059 3.617696 2.377012 4.873967 4.903899 20 C 5.647583 4.082523 1.373389 3.762617 3.922856 21 C 2.818209 5.913892 2.883043 2.402330 2.653977 22 C 1.786556 6.872378 4.194782 2.881164 2.963228 23 C 1.689189 8.729775 6.617505 4.450120 4.378633 24 C 2.566714 8.874085 6.086355 4.913874 4.864882 25 C 3.989167 10.145076 7.094813 6.368325 6.295127 26 C 4.667048 11.243713 8.443056 7.307102 7.209078 27 C 6.045709 12.453073 9.466157 8.649058 8.542076 28 C 6.761963 12.676773 9.337721 9.151840 9.054966 29 C 6.320035 11.718636 8.141141 8.427785 8.352297 30 C 5.016381 10.429519 6.934208 7.045977 6.985153 31 C 8.180178 14.005253 10.582251 10.572043 10.468039 32 H 8.233435 5.181771 5.299197 5.573724 6.135012 33 H 4.939176 5.650006 5.544556 2.708336 3.438848 34 H 4.889095 2.570476 4.529908 2.407660 2.087331 35 H 8.316865 2.594566 4.548578 6.101911 5.919201 36 H 3.767575 6.177558 2.218361 3.380253 3.604627 37 H 2.421265 9.528654 7.684414 5.224870 5.118488 38 H 4.364625 11.257320 8.812177 7.137661 7.033405 39 H 6.726813 13.318630 10.487427 9.427388 9.308951 40 H 7.160560 12.080858 8.286893 9.066431 8.999508 41 H 4.978820 9.735119 6.004406 6.624088 6.588718 42 H 4.804856 6.184181 2.380882 3.300831 4.072292 43 H 3.743402 6.602554 3.929633 2.496225 3.433020 6 7 8 9 10 6 N 0.000000 7 N 2.275595 0.000000 8 N 2.196771 1.361833 0.000000 9 N 7.964907 6.871270 5.988720 0.000000 10 N 15.504692 14.274230 13.459773 7.608629 0.000000 11 C 1.360757 1.324989 2.083780 7.945346 15.441105 12 C 1.322466 2.218431 1.350219 6.763932 14.264152 13 C 3.600887 2.437417 1.443086 4.615011 12.027652 14 C 4.292624 3.359542 2.473598 3.782953 11.383120 15 C 4.279332 3.161272 2.852212 4.756742 12.219977 16 C 4.101666 3.630192 3.390021 5.755081 13.184659 17 C 4.670441 4.150393 4.318578 6.864356 14.114690 18 C 5.365475 4.318913 4.795024 7.139460 14.159249 19 C 5.466664 3.901699 4.402411 6.369387 13.284831 20 C 4.958700 3.294862 3.464124 5.173837 12.318299 21 C 5.729174 4.564110 3.759461 2.382088 9.942856 22 C 6.694281 5.781922 4.807799 1.344220 8.905848 23 C 8.400815 7.888427 6.731539 2.312880 7.760291 24 C 8.812850 7.940295 6.932500 1.342739 6.856956 25 C 10.228446 9.239002 8.288461 2.435822 5.391832 26 C 11.209034 10.387291 9.351535 3.715957 4.833427 27 C 12.528802 11.609433 10.620656 4.858059 3.511814 28 C 12.954845 11.812825 10.945714 5.063491 2.593501 29 C 12.122660 10.821643 10.058076 4.218149 3.513908 30 C 10.756303 9.504142 8.711494 2.834552 4.834214 31 C 14.353577 13.158634 12.322652 6.456801 1.168863 32 H 2.150505 2.099421 3.125872 8.884420 16.347854 33 H 2.154077 3.243381 2.132988 6.569415 13.969601 34 H 3.952775 4.048831 3.541217 5.920597 13.361972 35 H 6.123181 5.171933 5.774455 8.118220 14.958887 36 H 6.243911 4.727256 4.191366 2.554452 9.745495 37 H 9.116856 8.781316 7.568247 3.348417 7.686051 38 H 11.038448 10.429924 9.303784 4.070277 5.634924 39 H 13.316450 12.503453 11.464246 5.821156 3.492532 40 H 12.634243 11.183062 10.528449 4.858592 3.495100 41 H 10.178099 8.778292 8.095975 2.472753 5.654016 42 H 4.225205 2.510908 2.056189 4.688886 11.860838 43 H 4.009776 3.253678 2.080957 4.495034 11.716337 11 12 13 14 15 11 C 0.000000 12 C 2.087460 0.000000 13 C 3.467925 2.522936 0.000000 14 C 4.264901 3.234267 1.550880 0.000000 15 C 3.971177 3.618107 2.530048 1.560593 0.000000 16 C 4.001788 3.692061 3.520365 2.558587 1.396149 17 C 4.347468 4.611976 4.641952 3.830270 2.399574 18 C 4.698864 5.372962 5.025295 4.363935 2.805965 19 C 4.637320 5.290225 4.369292 3.850230 2.417578 20 C 4.272325 4.486735 3.129889 2.580404 1.394439 21 C 5.617244 4.626162 2.490454 1.476975 2.480277 22 C 6.768271 5.485391 3.508339 2.567708 3.708371 23 C 8.743615 7.113930 5.516601 4.729608 5.961352 24 C 8.945440 7.553763 5.586554 4.790473 5.882503 25 C 10.300641 8.972420 6.902404 6.157141 7.164930 26 C 11.394519 9.921201 7.996784 7.284430 8.372435 27 C 12.660658 11.245535 9.237279 8.547610 9.577686 28 C 12.942831 11.707389 9.525614 8.844333 9.743049 29 C 11.996400 10.921349 8.632363 7.946847 8.731857 30 C 10.656257 9.554864 7.294168 6.573778 7.396029 31 C 14.310978 13.110071 10.894730 10.235523 11.097056 32 H 1.081412 3.130968 4.455192 5.214541 4.710907 33 H 3.148534 1.080198 2.848792 3.354805 4.041352 34 H 4.213115 3.476355 3.751815 2.774821 2.171166 35 H 5.411921 6.286670 6.087673 5.451356 3.892409 36 H 5.901711 5.250937 2.937219 2.194512 2.702112 37 H 9.567788 7.825201 6.417024 5.676607 6.928007 38 H 11.351676 9.735569 8.015199 7.317599 8.494369 39 H 13.518755 12.018166 10.103570 9.430473 10.507009 40 H 12.400541 11.477639 9.108097 8.449688 9.109173 41 H 9.967866 9.032496 6.689900 5.971629 6.660312 42 H 3.761396 3.344296 1.088327 2.184138 2.840469 43 H 4.132046 2.785900 1.092780 2.156919 3.467325 16 17 18 19 20 16 C 0.000000 17 C 1.388246 0.000000 18 C 2.435134 1.396232 0.000000 19 C 2.784559 2.382147 1.380167 0.000000 20 C 2.396111 2.731781 2.385081 1.369302 0.000000 21 C 3.618082 4.776353 5.095135 4.359616 3.052386 22 C 4.639414 5.856499 6.295941 5.645374 4.385779 23 C 6.642700 7.909354 8.526887 8.007567 6.782545 24 C 6.752763 7.920896 8.319697 7.636249 6.439402 25 C 8.074917 9.173052 9.463550 8.710369 7.569666 26 C 9.201928 10.343906 10.727189 10.033649 8.878150 27 C 10.442090 11.533621 11.834219 11.090874 9.977931 28 C 10.691848 11.687563 11.826001 10.991670 9.952131 29 C 9.744111 10.670010 10.696586 9.801373 8.807881 30 C 8.406601 9.377260 9.464926 8.595492 7.547445 31 C 12.055908 13.012852 13.095552 12.236483 11.239480 32 H 4.639621 4.685588 4.857664 4.890276 4.799994 33 H 4.056610 5.136272 6.054537 6.014166 5.108690 34 H 1.083201 2.136590 3.404168 3.866541 3.393438 35 H 3.403048 2.142989 1.089149 2.176133 3.390166 36 H 3.991735 4.933335 4.949676 3.989065 2.740719 37 H 7.513152 8.792565 9.487238 9.030015 7.814443 38 H 9.228250 10.432997 10.947507 10.341859 9.151922 39 H 11.324305 12.443553 12.803807 12.097845 10.971345 40 H 10.163348 10.994730 10.887637 9.931962 9.024737 41 H 7.731778 8.627352 8.603916 7.672959 6.670145 42 H 4.038855 4.978596 5.062505 4.154740 2.933590 43 H 4.374861 5.592609 6.075002 5.439431 4.164728 21 22 23 24 25 21 C 0.000000 22 C 1.380070 0.000000 23 C 3.794838 2.431585 0.000000 24 C 3.530393 2.226055 1.403019 0.000000 25 C 4.806699 3.603150 2.544087 1.465286 0.000000 26 C 6.021418 4.725978 3.002813 2.502033 1.402801 27 C 7.222959 5.984685 4.386790 3.770896 2.422790 28 C 7.426930 6.336290 5.207041 4.263477 2.798332 29 C 6.485538 5.554399 4.963039 3.754619 2.422837 30 C 5.119388 4.171559 3.792425 2.478328 1.403412 31 C 8.803386 7.745802 6.605686 5.688100 4.222969 32 H 6.533167 7.740251 9.779693 9.931948 11.266592 33 H 4.652156 5.262836 6.573192 7.191017 8.630220 34 H 3.915669 4.709693 6.421592 6.752812 8.134554 35 H 6.147661 7.326243 9.532079 9.297366 10.397320 36 H 1.084999 2.084961 4.462328 3.870663 4.928707 37 H 4.842068 3.495370 1.081602 2.236648 2.927985 38 H 6.194552 4.833456 2.688908 2.736931 2.166056 39 H 8.155715 6.872143 5.038952 4.647221 3.406732 40 H 6.972922 6.200228 5.911531 4.624683 3.407464 41 H 4.494815 3.786341 4.071808 2.670235 2.149309 42 H 2.683759 3.809378 5.954008 5.780780 6.968751 43 H 2.784449 3.414107 5.049344 5.267017 6.580643 26 27 28 29 30 26 C 0.000000 27 C 1.384628 0.000000 28 C 2.411794 1.403421 0.000000 29 C 2.792029 2.430760 1.404092 0.000000 30 C 2.418421 2.791768 2.411575 1.383837 0.000000 31 C 3.713400 2.448881 1.424637 2.450706 3.713900 32 H 12.394464 13.643347 13.874279 12.881775 11.556033 33 H 9.463661 10.816293 11.395251 10.720119 9.354931 34 H 9.148253 10.440375 10.827079 9.991468 8.635922 35 H 11.666176 12.739700 12.682898 11.529785 10.339219 36 H 6.254914 7.331138 7.328836 6.238146 4.937169 37 H 2.860687 4.191079 5.246992 5.290760 4.308394 38 H 1.085048 2.130553 3.388780 3.877002 3.408394 39 H 2.147309 1.084345 2.158880 3.412447 3.876093 40 H 3.876613 3.412260 2.159188 1.084606 2.147423 41 H 3.397223 3.876093 3.398610 2.145875 1.084406 42 H 8.145613 9.299493 9.439842 8.449140 7.165563 43 H 7.553784 8.811670 9.209642 8.435284 7.114183 31 32 33 34 35 31 C 0.000000 32 H 15.228112 0.000000 33 H 12.808422 4.164133 0.000000 34 H 12.216465 4.935182 3.589810 0.000000 35 H 13.919364 5.386628 6.996949 4.274236 0.000000 36 H 8.643658 6.716992 5.448332 4.528313 5.949226 37 H 6.572167 10.621525 7.176809 7.186529 10.484514 38 H 4.577372 12.383887 9.172763 9.049446 11.911273 39 H 2.671274 14.521912 11.522253 11.255437 13.715273 40 H 2.673235 13.233782 11.363238 10.509566 11.666110 41 H 4.593563 10.819403 8.944520 8.074367 9.456498 42 H 10.759793 4.605707 3.834700 4.499783 6.087052 43 H 10.581438 5.162514 2.768035 4.406567 7.144859 36 37 38 39 40 36 H 0.000000 37 H 5.541053 0.000000 38 H 6.601264 2.178669 0.000000 39 H 8.330649 4.630427 2.454524 0.000000 40 H 6.568018 6.318445 4.961553 4.306502 0.000000 41 H 4.132249 4.798640 4.301444 4.960432 2.480024 42 H 2.718332 6.914636 8.294055 10.217208 8.813588 43 H 3.393083 5.857591 7.480556 9.613765 8.997314 41 42 43 41 H 0.000000 42 H 6.461475 0.000000 43 H 6.643123 1.781815 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): 0.3450207 0.0570253 0.0542938 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 2809.4521086554 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-23567.chk" B after Tr= 0.000019 -0.000013 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 4.00D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2424 2019. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2441 2196. Error on total polarization charges = 0.00968 SCF Done: E(RM06L) = -1754.61722688 A.U. after 6 cycles NFock= 6 Conv=0.58D-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 -0.000001406 -0.000000260 0.000001122 2 9 0.000002165 0.000000153 -0.000000342 3 9 0.000002861 -0.000000056 0.000000762 4 8 -0.000000198 -0.000000344 -0.000000497 5 1 -0.000000019 0.000000103 0.000000279 6 7 -0.000000585 -0.000001874 0.000001267 7 7 0.000002294 -0.000002792 0.000000497 8 7 -0.000001097 -0.000002056 0.000001741 9 7 -0.000000115 0.000000018 -0.000000766 10 7 -0.000002660 0.000002924 -0.000000881 11 6 0.000003088 -0.000001888 0.000000072 12 6 0.000002716 -0.000002668 0.000001413 13 6 0.000000986 -0.000002026 0.000000718 14 6 0.000000291 -0.000000440 0.000000910 15 6 0.000002082 -0.000001208 0.000000434 16 6 0.000001448 0.000000323 -0.000000812 17 6 0.000001825 -0.000000948 -0.000001294 18 6 0.000002737 0.000000450 -0.000000643 19 6 0.000003435 -0.000000770 -0.000000138 20 6 0.000000599 -0.000000737 -0.000002243 21 6 0.000000059 -0.000000172 -0.000000626 22 6 -0.000000475 0.000001255 0.000000205 23 6 -0.000001999 0.000000658 0.000000189 24 6 -0.000001657 0.000000750 0.000000623 25 6 -0.000001768 0.000001241 0.000000023 26 6 -0.000002304 0.000001253 -0.000000588 27 6 -0.000002841 0.000002080 0.000000178 28 6 -0.000002204 0.000001841 -0.000000636 29 6 -0.000001253 0.000002209 -0.000001030 30 6 -0.000001050 0.000001339 -0.000000722 31 6 -0.000002104 0.000002391 -0.000001022 32 1 0.000002406 -0.000002786 0.000000992 33 1 -0.000000301 -0.000001659 0.000001646 34 1 0.000000707 -0.000000308 0.000000283 35 1 0.000003216 -0.000000335 -0.000001200 36 1 0.000000611 -0.000000172 -0.000000337 37 1 -0.000002802 0.000000949 0.000000244 38 1 -0.000003074 0.000001652 0.000000326 39 1 -0.000003434 0.000002200 -0.000000282 40 1 -0.000000770 0.000001840 -0.000001081 41 1 -0.000000393 0.000001171 -0.000000634 42 1 0.000000858 -0.000001859 0.000000373 43 1 0.000000124 -0.000001442 0.000001477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003435 RMS 0.000001503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001451 RMS 0.000000292 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= -4.01D-10 DEPred=-4.13D-10 R= 9.71D-01 Trust test= 9.71D-01 RLast= 1.93D-04 DXMaxT set to 3.80D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00245 0.00588 0.00830 0.00995 0.01135 Eigenvalues --- 0.01217 0.01523 0.01570 0.01606 0.01794 Eigenvalues --- 0.01806 0.01828 0.01997 0.02041 0.02049 Eigenvalues --- 0.02071 0.02120 0.02127 0.02164 0.02170 Eigenvalues --- 0.02172 0.02185 0.02206 0.02210 0.02218 Eigenvalues --- 0.02241 0.02272 0.02296 0.02373 0.02438 Eigenvalues --- 0.02465 0.02474 0.03116 0.03606 0.04978 Eigenvalues --- 0.05258 0.05548 0.06518 0.07010 0.07481 Eigenvalues --- 0.08518 0.08563 0.09167 0.12622 0.13390 Eigenvalues --- 0.15029 0.15787 0.15850 0.15984 0.16000 Eigenvalues --- 0.16005 0.16007 0.16024 0.16035 0.16168 Eigenvalues --- 0.16389 0.17440 0.20431 0.22047 0.22524 Eigenvalues --- 0.22887 0.23051 0.23382 0.23637 0.23911 Eigenvalues --- 0.24032 0.24162 0.24683 0.24954 0.24977 Eigenvalues --- 0.25017 0.25113 0.25591 0.25964 0.26090 Eigenvalues --- 0.26563 0.30512 0.32279 0.33652 0.34149 Eigenvalues --- 0.34322 0.34719 0.34853 0.35029 0.35081 Eigenvalues --- 0.35143 0.35180 0.35279 0.35463 0.35636 Eigenvalues --- 0.35825 0.36161 0.37180 0.37707 0.39674 Eigenvalues --- 0.40271 0.41236 0.41506 0.41866 0.42288 Eigenvalues --- 0.43205 0.43706 0.44521 0.44890 0.45309 Eigenvalues --- 0.45732 0.46418 0.46649 0.46730 0.48661 Eigenvalues --- 0.48940 0.50750 0.51058 0.51262 0.52221 Eigenvalues --- 0.53170 0.54546 0.54898 0.54993 0.56171 Eigenvalues --- 0.58981 0.65938 1.22432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-8.96459301D-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= 2.45036312D-03 Quartic linear search produced a step of -0.03964. Iteration 1 RMS(Cart)= 0.00002189 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 3.37610 0.00000 -0.00000 0.00000 0.00000 3.37611 R2 3.19211 -0.00000 -0.00000 0.00000 0.00000 3.19211 R3 2.55260 -0.00000 0.00000 -0.00000 -0.00000 2.55260 R4 2.59533 0.00000 -0.00000 0.00001 0.00001 2.59534 R5 1.82744 -0.00000 0.00000 -0.00000 -0.00000 1.82744 R6 2.67661 -0.00000 -0.00000 -0.00000 -0.00000 2.67661 R7 2.57146 0.00000 0.00000 -0.00000 -0.00000 2.57146 R8 2.49910 0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.57349 0.00000 0.00000 0.00000 0.00000 2.57349 R10 2.50387 -0.00000 -0.00000 0.00000 0.00000 2.50387 R11 2.55154 -0.00000 -0.00000 0.00000 0.00000 2.55155 R12 2.72704 -0.00000 0.00000 -0.00000 -0.00000 2.72704 R13 2.54021 -0.00000 0.00000 -0.00000 -0.00000 2.54021 R14 2.53741 0.00000 0.00000 0.00000 0.00000 2.53741 R15 2.20883 0.00000 -0.00000 0.00000 0.00000 2.20883 R16 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R17 2.04128 -0.00000 0.00000 -0.00000 -0.00000 2.04128 R18 2.93074 -0.00000 -0.00000 0.00000 0.00000 2.93074 R19 2.05664 -0.00000 0.00000 -0.00000 -0.00000 2.05664 R20 2.06506 0.00000 0.00000 -0.00000 -0.00000 2.06505 R21 2.94909 -0.00000 -0.00000 0.00000 0.00000 2.94909 R22 2.79108 0.00000 -0.00000 0.00000 0.00000 2.79108 R23 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R24 2.63511 0.00000 -0.00000 0.00000 0.00000 2.63511 R25 2.62340 -0.00000 -0.00000 -0.00000 -0.00000 2.62340 R26 2.04695 0.00000 0.00000 -0.00000 -0.00000 2.04695 R27 2.63850 0.00000 -0.00000 0.00000 0.00000 2.63850 R28 2.60814 0.00000 -0.00000 0.00000 0.00000 2.60814 R29 2.05819 -0.00000 0.00000 -0.00000 -0.00000 2.05819 R30 2.58761 -0.00000 0.00000 -0.00000 -0.00000 2.58760 R31 2.60795 0.00000 0.00000 0.00000 0.00000 2.60795 R32 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R33 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R34 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R35 2.76899 0.00000 -0.00000 0.00000 0.00000 2.76899 R36 2.65091 0.00000 0.00000 -0.00000 -0.00000 2.65091 R37 2.65206 -0.00000 -0.00000 0.00000 0.00000 2.65206 R38 2.61657 0.00000 0.00000 0.00000 0.00000 2.61657 R39 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 R40 2.65208 -0.00000 -0.00000 0.00000 0.00000 2.65208 R41 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R42 2.65335 0.00000 -0.00000 0.00000 0.00000 2.65335 R43 2.69217 -0.00000 0.00000 -0.00000 -0.00000 2.69217 R44 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R45 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.54884 0.00000 0.00000 0.00000 0.00000 1.54884 A2 1.89608 -0.00000 -0.00000 0.00000 0.00000 1.89608 A3 1.78268 0.00000 0.00000 0.00000 0.00000 1.78268 A4 1.77504 0.00000 -0.00000 0.00000 0.00000 1.77504 A5 1.91580 -0.00000 0.00000 -0.00000 -0.00000 1.91580 A6 2.10579 0.00000 0.00000 -0.00000 -0.00000 2.10579 A7 2.25385 0.00000 -0.00000 0.00000 0.00000 2.25385 A8 1.95273 0.00000 -0.00000 0.00000 0.00000 1.95273 A9 2.02160 -0.00000 -0.00000 -0.00000 -0.00000 2.02160 A10 2.14702 0.00000 -0.00000 0.00000 0.00000 2.14702 A11 2.11452 0.00000 0.00000 -0.00000 0.00000 2.11452 A12 1.92952 -0.00000 -0.00000 0.00000 0.00000 1.92952 A13 2.21871 0.00000 -0.00000 0.00000 0.00000 2.21871 A14 2.13495 -0.00000 0.00000 -0.00000 -0.00000 2.13494 A15 1.94375 -0.00000 -0.00000 -0.00000 -0.00000 1.94375 A16 1.88171 0.00000 -0.00000 -0.00000 -0.00000 1.88171 A17 1.91144 0.00000 -0.00000 0.00001 0.00001 1.91145 A18 1.92814 0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.88666 0.00000 0.00000 -0.00000 -0.00000 1.88665 A20 1.91214 -0.00000 0.00000 0.00000 0.00000 1.91214 A21 1.81922 -0.00000 -0.00000 -0.00000 -0.00000 1.81921 A22 1.94300 -0.00000 -0.00000 -0.00000 -0.00000 1.94300 A23 1.95895 0.00000 0.00000 0.00000 0.00000 1.95895 A24 1.89903 -0.00000 -0.00000 -0.00000 -0.00000 1.89903 A25 1.93122 0.00000 -0.00000 0.00000 0.00000 1.93123 A26 1.91023 0.00000 0.00000 -0.00000 0.00000 1.91023 A27 2.08986 -0.00000 -0.00000 -0.00000 -0.00000 2.08986 A28 2.12179 0.00000 0.00000 0.00000 0.00000 2.12179 A29 2.06522 -0.00000 0.00000 -0.00000 -0.00000 2.06522 A30 2.07759 0.00000 -0.00000 0.00000 0.00000 2.07759 A31 2.12486 -0.00000 0.00000 -0.00001 -0.00000 2.12486 A32 2.07938 0.00000 -0.00000 0.00000 0.00000 2.07938 A33 2.06663 0.00000 -0.00000 0.00000 0.00000 2.06663 A34 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A35 2.12896 -0.00000 0.00000 -0.00000 -0.00000 2.12896 A36 2.06270 -0.00000 -0.00000 -0.00000 -0.00000 2.06270 A37 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A38 2.14955 0.00000 -0.00000 0.00000 0.00000 2.14955 A39 2.10018 0.00000 0.00000 -0.00000 -0.00000 2.10018 A40 2.05475 -0.00000 0.00000 -0.00000 -0.00000 2.05475 A41 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A42 2.12979 0.00000 -0.00000 0.00000 0.00000 2.12979 A43 2.23316 0.00000 0.00000 0.00000 0.00000 2.23316 A44 2.04279 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0.00000 2.10076 A63 2.09196 0.00000 -0.00000 0.00000 0.00000 2.09196 A64 2.09351 0.00000 -0.00000 0.00000 0.00000 2.09352 A65 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A66 2.09572 0.00000 -0.00000 0.00000 0.00000 2.09572 A67 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A68 2.09112 0.00000 -0.00000 0.00000 0.00000 2.09112 A69 2.10177 0.00000 -0.00000 0.00000 0.00000 2.10177 A70 2.10737 0.00000 -0.00000 0.00000 0.00000 2.10737 A71 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A72 2.09948 -0.00000 -0.00000 0.00000 0.00000 2.09948 A73 3.14160 0.00000 0.00000 -0.00000 -0.00000 3.14160 A74 3.14176 -0.00000 -0.00000 0.00000 0.00000 3.14176 D1 -0.01462 0.00000 0.00000 0.00001 0.00001 -0.01462 D2 3.06957 0.00000 0.00000 0.00001 0.00001 3.06957 D3 0.00536 -0.00000 -0.00000 -0.00001 -0.00001 0.00535 D4 3.13753 -0.00000 -0.00000 -0.00001 -0.00001 3.13752 D5 -2.98216 0.00000 -0.00000 -0.00001 -0.00001 -2.98217 D6 -0.93781 -0.00000 -0.00000 -0.00001 -0.00001 -0.93782 D7 1.21031 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0.00001 0.00002 -3.08545 D80 0.05317 0.00000 0.00000 0.00001 0.00001 0.05318 D81 0.06280 0.00000 0.00000 0.00001 0.00002 0.06282 D82 -3.08175 0.00000 0.00000 0.00001 0.00002 -3.08174 D83 3.14029 -0.00000 -0.00000 -0.00000 -0.00000 3.14029 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 -3.13428 0.00000 0.00000 0.00000 0.00000 -3.13428 D87 -3.14044 0.00000 -0.00000 0.00000 0.00000 -3.14044 D88 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 D89 -0.00173 -0.00000 -0.00000 -0.00000 -0.00000 -0.00173 D90 3.14022 -0.00000 -0.00000 -0.00000 -0.00000 3.14022 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D93 3.13539 -0.00000 -0.00000 -0.00000 -0.00000 3.13539 D94 -0.00414 -0.00000 -0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D96 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D97 3.13924 0.00000 -0.00000 -0.00000 -0.00000 3.13924 D98 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D99 0.00021 -0.00000 -0.00000 0.00000 0.00000 0.00021 D100 -3.14138 -0.00000 -0.00000 0.00000 0.00000 -3.14138 D101 3.14040 -0.00000 -0.00000 -0.00000 -0.00000 3.14040 D102 -0.00119 -0.00000 -0.00000 -0.00000 -0.00000 -0.00119 D103 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D104 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 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 0.000103 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.033479D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175972 5.357286 7.775224 2 9 0 0.039378 7.367723 1.070657 3 9 0 2.829279 10.167659 4.825033 4 8 0 2.569331 5.935555 5.052304 5 1 0 1.619758 5.752626 5.048027 6 7 0 4.945931 6.168581 1.651659 7 7 0 4.798785 8.215020 2.635917 8 7 0 4.641418 7.222435 3.554939 9 7 0 1.773150 7.738233 8.786737 10 7 0 0.082684 9.097381 16.079632 11 6 0 4.981362 7.522598 1.521102 12 6 0 4.720391 6.019800 2.946229 13 6 0 4.279775 7.531729 4.917306 14 6 0 2.760219 7.335112 5.157146 15 6 0 1.972729 8.099982 4.047964 16 6 0 1.291150 7.382833 3.062886 17 6 0 0.697445 8.073999 2.015495 18 6 0 0.724636 9.467912 1.939772 19 6 0 1.426994 10.159632 2.905730 20 6 0 2.046298 9.487046 3.925080 21 6 0 2.370757 7.854587 6.483766 22 6 0 2.086717 7.135436 7.626893 23 6 0 1.806373 5.512883 9.416122 24 6 0 1.626388 6.854086 9.786584 25 6 0 1.295657 7.315178 11.137538 26 6 0 1.202015 6.420516 12.213949 27 6 0 0.889971 6.872948 13.484826 28 6 0 0.665091 8.241130 13.701843 29 6 0 0.757467 9.145126 12.631453 30 6 0 1.070109 8.681435 11.365653 31 6 0 0.345083 8.711464 15.007971 32 1 0 5.156236 8.019087 0.576450 33 1 0 4.611216 5.090763 3.486413 34 1 0 1.257474 6.300162 3.066635 35 1 0 0.163117 9.958247 1.145724 36 1 0 2.317822 8.932534 6.595341 37 1 0 1.725753 4.634262 10.041733 38 1 0 1.378298 5.360108 12.066339 39 1 0 0.820405 6.176374 14.312925 40 1 0 0.583436 10.202051 12.801724 41 1 0 1.144076 9.372118 10.532933 42 1 0 4.565410 8.563793 5.111500 43 1 0 4.819446 6.868565 5.597848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318340 0.000000 3 F 5.680680 5.451470 0.000000 4 O 2.811302 4.930038 4.246166 0.000000 5 H 2.811276 4.574452 4.583141 0.967041 0.000000 6 N 6.769706 5.084266 5.526585 4.155348 4.771976 7 N 6.438810 5.081330 3.533268 4.000669 4.689122 8 N 5.231445 5.231781 3.683929 2.862116 3.676966 9 N 2.618078 7.917142 4.765776 4.222504 4.236050 10 N 9.345232 15.108372 11.634229 11.738080 11.629544 11 C 7.188381 4.964886 4.748028 4.561358 5.183857 12 C 5.498380 5.219823 4.930613 3.011596 3.755378 13 C 4.161957 5.727528 3.010080 2.343419 3.202808 14 C 3.332788 4.909524 2.852786 1.416401 1.953668 15 C 4.632079 3.624694 2.369135 2.459548 2.575809 16 C 5.204986 2.352900 3.636793 2.772389 2.589660 17 C 6.537664 1.350776 4.101419 4.159220 3.928827 18 C 7.283963 2.373969 3.639217 5.056511 4.926037 19 C 6.880078 3.617696 2.377013 4.873966 4.903906 20 C 5.647597 4.082522 1.373393 3.762617 3.922861 21 C 2.818212 5.913892 2.883044 2.402332 2.653975 22 C 1.786558 6.872392 4.194781 2.881170 2.963235 23 C 1.689190 8.729805 6.617505 4.450131 4.378648 24 C 2.566714 8.874109 6.086354 4.913883 4.864892 25 C 3.989167 10.145102 7.094812 6.368334 6.295137 26 C 4.667047 11.243748 8.443053 7.307113 7.209093 27 C 6.045708 12.453108 9.466153 8.649068 8.542089 28 C 6.761962 12.676798 9.337718 9.151849 9.054975 29 C 6.320036 11.718652 8.141140 8.427793 8.352302 30 C 5.016381 10.429534 6.934208 7.045984 6.985158 31 C 8.180177 14.005278 10.582247 10.572051 10.468047 32 H 8.233439 5.181771 5.299203 5.573729 6.135024 33 H 4.939164 5.649967 5.544554 2.708317 3.438825 34 H 4.889117 2.570481 4.529908 2.407652 2.087333 35 H 8.316892 2.594564 4.548581 6.101908 5.919208 36 H 3.767578 6.177546 2.218358 3.380252 3.604620 37 H 2.421265 9.528687 7.684413 5.224882 5.118503 38 H 4.364626 11.257364 8.812173 7.137673 7.033426 39 H 6.726812 13.318670 10.487422 9.427398 9.308967 40 H 7.160561 12.080867 8.286893 9.066437 8.999509 41 H 4.978820 9.735123 6.004408 6.624094 6.588717 42 H 4.804844 6.184170 2.380883 3.300829 4.072290 43 H 3.743379 6.602550 3.929635 2.496227 3.433020 6 7 8 9 10 6 N 0.000000 7 N 2.275594 0.000000 8 N 2.196772 1.361833 0.000000 9 N 7.964903 6.871272 5.988716 0.000000 10 N 15.504691 14.274230 13.459771 7.608631 0.000000 11 C 1.360757 1.324989 2.083782 7.945349 15.441107 12 C 1.322466 2.218430 1.350220 6.763932 14.264154 13 C 3.600887 2.437416 1.443085 4.615009 12.027649 14 C 4.292618 3.359551 2.473595 3.782955 11.383123 15 C 4.279312 3.161282 2.852203 4.756750 12.219988 16 C 4.101633 3.630199 3.390006 5.755094 13.184678 17 C 4.670399 4.150399 4.318562 6.864373 14.114716 18 C 5.365438 4.318918 4.795009 7.139475 14.159274 19 C 5.466635 3.901703 4.402399 6.369399 13.284850 20 C 4.958681 3.294871 3.464118 5.173845 12.318310 21 C 5.729170 4.564118 3.759461 2.382089 9.942859 22 C 6.694276 5.781925 4.807793 1.344220 8.905851 23 C 8.400812 7.888425 6.731532 2.312879 7.760289 24 C 8.812847 7.940294 6.932495 1.342739 6.856956 25 C 10.228445 9.239003 8.288458 2.435824 5.391831 26 C 11.209029 10.387285 9.351525 3.715959 4.833427 27 C 12.528798 11.609427 10.620648 4.858061 3.511813 28 C 12.954844 11.812824 10.945711 5.063493 2.593500 29 C 12.122661 10.821649 10.058078 4.218151 3.513908 30 C 10.756305 9.504149 8.711497 2.834555 4.834213 31 C 14.353575 13.158633 12.322648 6.456803 1.168863 32 H 2.150506 2.099421 3.125874 8.884423 16.347853 33 H 2.154077 3.243379 2.132987 6.569410 13.969601 34 H 3.952744 4.048838 3.541201 5.920603 13.361985 35 H 6.123140 5.171938 5.774441 8.118236 14.958916 36 H 6.243908 4.727266 4.191370 2.554455 9.745501 37 H 9.116854 8.781313 7.568239 3.348416 7.686047 38 H 11.038441 10.429914 9.303770 4.070279 5.634922 39 H 13.316444 12.503443 11.464234 5.821158 3.492530 40 H 12.634247 11.183071 10.528455 4.858595 3.495101 41 H 10.178103 8.778305 8.095984 2.472755 5.654016 42 H 4.225202 2.510900 2.056186 4.688883 11.860837 43 H 4.009786 3.253675 2.080961 4.495025 11.716327 11 12 13 14 15 11 C 0.000000 12 C 2.087461 0.000000 13 C 3.467926 2.522938 0.000000 14 C 4.264908 3.234265 1.550880 0.000000 15 C 3.971180 3.618097 2.530045 1.560593 0.000000 16 C 4.001787 3.692041 3.520359 2.558587 1.396149 17 C 4.347461 4.611952 4.641946 3.830269 2.399575 18 C 4.698856 5.372941 5.025289 4.363935 2.805966 19 C 4.637313 5.290209 4.369287 3.850230 2.417578 20 C 4.272325 4.486727 3.129888 2.580405 1.394439 21 C 5.617251 4.626164 2.490458 1.476976 2.480278 22 C 6.768274 5.485389 3.508334 2.567708 3.708379 23 C 8.743617 7.113929 5.516593 4.729611 5.961366 24 C 8.945442 7.553763 5.586548 4.790476 5.882514 25 C 10.300644 8.972421 6.902401 6.157145 7.164943 26 C 11.394517 9.921198 7.996774 7.284432 8.372449 27 C 12.660656 11.245533 9.237270 8.547613 9.577700 28 C 12.942833 11.707391 9.525611 8.844336 9.743060 29 C 11.996407 10.921355 8.632367 7.946851 8.731865 30 C 10.656265 9.554871 7.294172 6.573782 7.396038 31 C 14.310979 13.110072 10.894728 10.235526 11.097067 32 H 1.081412 3.130969 4.455192 5.214547 4.710910 33 H 3.148535 1.080198 2.848793 3.354793 4.041330 34 H 4.213118 3.476334 3.751805 2.774815 2.171163 35 H 5.411911 6.286647 6.087668 5.451356 3.892408 36 H 5.901717 5.250940 2.937229 2.194511 2.702103 37 H 9.567791 7.825200 6.417016 5.676610 6.928021 38 H 11.351671 9.735562 8.015183 7.317602 8.494386 39 H 13.518750 12.018161 10.103558 9.430474 10.507023 40 H 12.400550 11.477648 9.108105 8.449692 9.109179 41 H 9.967878 9.032505 6.689911 5.971633 6.660317 42 H 3.761391 3.344296 1.088326 2.184137 2.840462 43 H 4.132049 2.785910 1.092780 2.156919 3.467323 16 17 18 19 20 16 C 0.000000 17 C 1.388245 0.000000 18 C 2.435134 1.396233 0.000000 19 C 2.784559 2.382148 1.380167 0.000000 20 C 2.396110 2.731780 2.385080 1.369300 0.000000 21 C 3.618083 4.776355 5.095137 4.359618 3.052388 22 C 4.639428 5.856515 6.295955 5.645385 4.385786 23 C 6.642724 7.909382 8.526912 8.007585 6.782558 24 C 6.752782 7.920919 8.319718 7.636265 6.439413 25 C 8.074937 9.173077 9.463574 8.710386 7.569678 26 C 9.201953 10.343938 10.727219 10.033670 8.878163 27 C 10.442115 11.533653 11.834249 11.090895 9.977943 28 C 10.691867 11.687588 11.826024 10.991688 9.952143 29 C 9.744125 10.670027 10.696603 9.801386 8.807890 30 C 8.406614 9.377276 9.464942 8.595506 7.547455 31 C 12.055926 13.012877 13.095576 12.236501 11.239490 32 H 4.639620 4.685583 4.857656 4.890268 4.799994 33 H 4.056574 5.136234 6.054505 6.014141 5.108672 34 H 1.083200 2.136592 3.404170 3.866540 3.393435 35 H 3.403047 2.142988 1.089148 2.176135 3.390165 36 H 3.991725 4.933325 4.949666 3.989057 2.740713 37 H 7.513177 8.792594 9.487264 9.030034 7.814455 38 H 9.228281 10.433035 10.947542 10.341883 9.151936 39 H 11.324333 12.443588 12.803840 12.097867 10.971358 40 H 10.163357 10.994742 10.887649 9.931973 9.024745 41 H 7.731784 8.627361 8.603925 7.672969 6.670153 42 H 4.038845 4.978585 5.062493 4.154730 2.933584 43 H 4.374858 5.592604 6.074998 5.439425 4.164726 21 22 23 24 25 21 C 0.000000 22 C 1.380070 0.000000 23 C 3.794841 2.431587 0.000000 24 C 3.530395 2.226056 1.403019 0.000000 25 C 4.806703 3.603153 2.544086 1.465287 0.000000 26 C 6.021421 4.725980 3.002812 2.502034 1.402800 27 C 7.222962 5.984687 4.386789 3.770897 2.422790 28 C 7.426934 6.336292 5.207040 4.263477 2.798332 29 C 6.485541 5.554402 4.963038 3.754620 2.422837 30 C 5.119392 4.171562 3.792424 2.478328 1.403412 31 C 8.803389 7.745803 6.605684 5.688100 4.222968 32 H 6.533172 7.740254 9.779696 9.931950 11.266594 33 H 4.652150 5.262828 6.573186 7.191012 8.630218 34 H 3.915664 4.709700 6.421611 6.752825 8.134568 35 H 6.147663 7.326257 9.532106 9.297389 10.397346 36 H 1.084998 2.084962 4.462331 3.870666 4.928713 37 H 4.842071 3.495371 1.081602 2.236647 2.927982 38 H 6.194555 4.833459 2.688910 2.736932 2.166056 39 H 8.155717 6.872145 5.038952 4.647221 3.406732 40 H 6.972926 6.200231 5.911529 4.624683 3.407464 41 H 4.494819 3.786342 4.071806 2.670234 2.149308 42 H 2.683764 3.809372 5.953999 5.780774 6.968748 43 H 2.784451 3.414096 5.049327 5.267004 6.580632 26 27 28 29 30 26 C 0.000000 27 C 1.384628 0.000000 28 C 2.411794 1.403421 0.000000 29 C 2.792030 2.430760 1.404093 0.000000 30 C 2.418421 2.791769 2.411575 1.383837 0.000000 31 C 3.713399 2.448880 1.424637 2.450707 3.713899 32 H 12.394462 13.643344 13.874280 12.881779 11.556039 33 H 9.463655 10.816289 11.395250 10.720121 9.354933 34 H 9.148274 10.440395 10.827092 9.991475 8.635928 35 H 11.666210 12.739734 12.682925 11.529804 10.339237 36 H 6.254919 7.331143 7.328842 6.238153 4.937176 37 H 2.860686 4.191078 5.246990 5.290757 4.308392 38 H 1.085048 2.130552 3.388779 3.877002 3.408394 39 H 2.147308 1.084344 2.158880 3.412447 3.876093 40 H 3.876613 3.412260 2.159188 1.084606 2.147423 41 H 3.397223 3.876093 3.398610 2.145874 1.084406 42 H 8.145602 9.299483 9.439840 8.449146 7.165570 43 H 7.553763 8.811652 9.209633 8.435283 7.114183 31 32 33 34 35 31 C 0.000000 32 H 15.228112 0.000000 33 H 12.808422 4.164134 0.000000 34 H 12.216478 4.935187 3.589769 0.000000 35 H 13.919392 5.386618 6.996914 4.274237 0.000000 36 H 8.643663 6.716996 5.448329 4.528298 5.949215 37 H 6.572164 10.621527 7.176804 7.186550 10.484542 38 H 4.577370 12.383882 9.172755 9.049473 11.911313 39 H 2.671273 14.521907 11.522246 11.255461 13.715312 40 H 2.673236 13.233789 11.363243 10.509568 11.666124 41 H 4.593563 10.819412 8.944524 8.074366 9.456507 42 H 10.759791 4.605699 3.834702 4.499771 6.087041 43 H 10.581428 5.162516 2.768050 4.406560 7.144854 36 37 38 39 40 36 H 0.000000 37 H 5.541056 0.000000 38 H 6.601268 2.178670 0.000000 39 H 8.330653 4.630426 2.454523 0.000000 40 H 6.568025 6.318442 4.961553 4.306502 0.000000 41 H 4.132257 4.798636 4.301443 4.960432 2.480024 42 H 2.718346 6.914626 8.294037 10.217194 8.813600 43 H 3.393093 5.857573 7.480529 9.613742 8.997318 41 42 43 41 H 0.000000 42 H 6.461490 0.000000 43 H 6.643131 1.781815 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): 0.3450219 0.0570252 0.0542937 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 2809.4515789779 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-23567.chk" B after Tr= -0.000013 0.000009 -0.000005 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 3.77D-15 for 1779. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2015 746. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 103. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2733 1653. Error on total polarization charges = 0.00968 SCF Done: E(RM06L) = -1754.61722688 A.U. after 5 cycles NFock= 5 Conv=0.65D-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 -0.000001968 0.000000181 0.000000529 2 9 0.000002242 -0.000000000 -0.000000715 3 9 0.000001855 -0.000001143 -0.000000539 4 8 0.000000608 -0.000000774 0.000000103 5 1 -0.000000700 0.000000118 0.000000451 6 7 0.000003477 -0.000002436 0.000001603 7 7 0.000002158 -0.000002054 0.000000522 8 7 0.000002050 -0.000002413 0.000000488 9 7 -0.000000369 0.000000531 -0.000000536 10 7 -0.000002593 0.000002809 -0.000001216 11 6 0.000000110 -0.000002051 0.000001171 12 6 -0.000001450 -0.000002009 0.000001306 13 6 0.000000161 -0.000001877 0.000001165 14 6 0.000000003 -0.000000055 0.000000173 15 6 0.000001998 -0.000001058 0.000000226 16 6 0.000001590 0.000000189 -0.000000333 17 6 0.000001576 -0.000000044 -0.000000596 18 6 0.000002937 -0.000000468 -0.000000689 19 6 0.000002636 -0.000000490 -0.000001111 20 6 0.000002301 -0.000000185 0.000000069 21 6 0.000000640 -0.000000580 -0.000000700 22 6 -0.000000459 0.000000343 0.000000850 23 6 -0.000001454 0.000000714 -0.000000369 24 6 -0.000001863 0.000000947 0.000000807 25 6 -0.000001720 0.000001579 -0.000000618 26 6 -0.000002391 0.000001582 -0.000000411 27 6 -0.000002868 0.000002448 -0.000000194 28 6 -0.000002085 0.000001777 -0.000001115 29 6 -0.000001280 0.000001792 -0.000000603 30 6 -0.000000956 0.000000808 -0.000000855 31 6 -0.000002259 0.000002711 -0.000000316 32 1 0.000002653 -0.000002785 0.000000809 33 1 -0.000000259 -0.000002130 0.000001608 34 1 0.000000541 -0.000000426 -0.000000176 35 1 0.000003232 0.000000013 -0.000001300 36 1 0.000000641 0.000000119 -0.000000079 37 1 -0.000002673 0.000000657 0.000000489 38 1 -0.000003014 0.000001260 0.000000125 39 1 -0.000003431 0.000002031 -0.000000088 40 1 -0.000000815 0.000002073 -0.000001035 41 1 -0.000000381 0.000001407 -0.000000803 42 1 0.000001118 -0.000001396 0.000000601 43 1 0.000000461 -0.000001714 0.000001301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003477 RMS 0.000001473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001066 RMS 0.000000214 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= -2.27D-11 DEPred=-1.03D-10 R= 2.20D-01 Trust test= 2.20D-01 RLast= 1.03D-04 DXMaxT set to 3.80D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00234 0.00552 0.00712 0.00963 0.01138 Eigenvalues --- 0.01252 0.01533 0.01583 0.01625 0.01794 Eigenvalues --- 0.01807 0.01828 0.01987 0.02041 0.02049 Eigenvalues --- 0.02076 0.02120 0.02127 0.02154 0.02170 Eigenvalues --- 0.02172 0.02190 0.02206 0.02211 0.02216 Eigenvalues --- 0.02237 0.02257 0.02318 0.02406 0.02427 Eigenvalues --- 0.02463 0.02471 0.03586 0.04584 0.05183 Eigenvalues --- 0.05519 0.05873 0.06564 0.07020 0.07487 Eigenvalues --- 0.08489 0.08556 0.09195 0.12631 0.13366 Eigenvalues --- 0.14775 0.15794 0.15854 0.15983 0.16001 Eigenvalues --- 0.16005 0.16008 0.16028 0.16035 0.16190 Eigenvalues --- 0.16475 0.17373 0.20352 0.21980 0.22225 Eigenvalues --- 0.22849 0.23054 0.23343 0.23652 0.23889 Eigenvalues --- 0.24024 0.24083 0.24676 0.24958 0.24992 Eigenvalues --- 0.25040 0.25127 0.25718 0.26084 0.26184 Eigenvalues --- 0.26619 0.30686 0.32293 0.33937 0.34188 Eigenvalues --- 0.34348 0.34683 0.34854 0.35031 0.35082 Eigenvalues --- 0.35143 0.35181 0.35279 0.35464 0.35634 Eigenvalues --- 0.35877 0.36214 0.37358 0.37968 0.39628 Eigenvalues --- 0.40059 0.41384 0.41653 0.41915 0.42297 Eigenvalues --- 0.43303 0.43589 0.44679 0.45141 0.45300 Eigenvalues --- 0.45822 0.46439 0.46658 0.46761 0.48614 Eigenvalues --- 0.49039 0.50717 0.51142 0.51299 0.52135 Eigenvalues --- 0.53151 0.54444 0.54886 0.55102 0.56241 Eigenvalues --- 0.59257 0.65727 1.22464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-5.40456011D-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= 2.33652137D-03 Quartic linear search produced a step of -0.46409. Iteration 1 RMS(Cart)= 0.00000688 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 3.37611 -0.00000 -0.00000 0.00000 -0.00000 3.37610 R2 3.19211 -0.00000 -0.00000 -0.00000 -0.00000 3.19210 R3 2.55260 -0.00000 0.00000 -0.00000 -0.00000 2.55260 R4 2.59534 -0.00000 -0.00000 0.00000 -0.00000 2.59534 R5 1.82744 0.00000 0.00000 -0.00000 0.00000 1.82744 R6 2.67661 -0.00000 0.00000 -0.00000 -0.00000 2.67661 R7 2.57146 0.00000 0.00000 0.00000 0.00000 2.57146 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.57349 0.00000 -0.00000 0.00000 0.00000 2.57349 R10 2.50387 -0.00000 -0.00000 -0.00000 -0.00000 2.50387 R11 2.55155 -0.00000 -0.00000 0.00000 -0.00000 2.55155 R12 2.72704 0.00000 0.00000 -0.00000 0.00000 2.72704 R13 2.54021 -0.00000 0.00000 -0.00000 -0.00000 2.54021 R14 2.53741 0.00000 -0.00000 0.00000 0.00000 2.53741 R15 2.20883 -0.00000 -0.00000 0.00000 -0.00000 2.20883 R16 2.04357 0.00000 0.00000 -0.00000 0.00000 2.04357 R17 2.04128 0.00000 0.00000 -0.00000 0.00000 2.04128 R18 2.93074 -0.00000 -0.00000 -0.00000 -0.00000 2.93074 R19 2.05664 0.00000 0.00000 -0.00000 0.00000 2.05664 R20 2.06505 0.00000 0.00000 0.00000 0.00000 2.06506 R21 2.94909 -0.00000 -0.00000 -0.00000 -0.00000 2.94909 R22 2.79108 -0.00000 -0.00000 -0.00000 -0.00000 2.79108 R23 2.63834 0.00000 0.00000 -0.00000 -0.00000 2.63834 R24 2.63511 -0.00000 -0.00000 0.00000 0.00000 2.63511 R25 2.62340 0.00000 0.00000 -0.00000 -0.00000 2.62340 R26 2.04695 0.00000 0.00000 -0.00000 0.00000 2.04695 R27 2.63850 -0.00000 -0.00000 0.00000 -0.00000 2.63850 R28 2.60814 -0.00000 -0.00000 -0.00000 -0.00000 2.60814 R29 2.05819 0.00000 0.00000 -0.00000 0.00000 2.05819 R30 2.58760 0.00000 0.00000 -0.00000 0.00000 2.58760 R31 2.60795 0.00000 -0.00000 0.00000 0.00000 2.60796 R32 2.05035 0.00000 0.00000 -0.00000 0.00000 2.05035 R33 2.65132 0.00000 0.00000 -0.00000 0.00000 2.65132 R34 2.04393 0.00000 0.00000 -0.00000 0.00000 2.04393 R35 2.76899 -0.00000 -0.00000 0.00000 -0.00000 2.76899 R36 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R37 2.65206 -0.00000 -0.00000 -0.00000 -0.00000 2.65206 R38 2.61657 0.00000 -0.00000 0.00000 0.00000 2.61657 R39 2.05044 0.00000 0.00000 -0.00000 0.00000 2.05044 R40 2.65208 -0.00000 -0.00000 -0.00000 -0.00000 2.65208 R41 2.04911 0.00000 0.00000 -0.00000 0.00000 2.04911 R42 2.65335 -0.00000 -0.00000 0.00000 -0.00000 2.65335 R43 2.69217 0.00000 0.00000 -0.00000 0.00000 2.69217 R44 2.61507 0.00000 0.00000 -0.00000 0.00000 2.61507 R45 2.04961 0.00000 0.00000 -0.00000 0.00000 2.04961 R46 2.04923 0.00000 0.00000 -0.00000 0.00000 2.04923 A1 1.54884 -0.00000 -0.00000 0.00000 0.00000 1.54884 A2 1.89608 -0.00000 -0.00000 -0.00000 -0.00000 1.89608 A3 1.78268 0.00000 -0.00000 0.00000 0.00000 1.78269 A4 1.77504 -0.00000 -0.00000 0.00000 0.00000 1.77504 A5 1.91580 0.00000 0.00000 -0.00000 0.00000 1.91580 A6 2.10579 -0.00000 0.00000 -0.00000 -0.00000 2.10579 A7 2.25385 -0.00000 -0.00000 0.00000 -0.00000 2.25385 A8 1.95273 -0.00000 -0.00000 0.00000 0.00000 1.95273 A9 2.02160 -0.00000 0.00000 -0.00000 -0.00000 2.02160 A10 2.14702 -0.00000 -0.00000 0.00000 -0.00000 2.14702 A11 2.11452 0.00000 -0.00000 0.00000 0.00000 2.11452 A12 1.92952 -0.00000 -0.00000 -0.00000 -0.00000 1.92952 A13 2.21871 0.00000 -0.00000 0.00000 0.00000 2.21871 A14 2.13494 0.00000 0.00000 -0.00000 -0.00000 2.13494 A15 1.94375 -0.00000 0.00000 -0.00000 -0.00000 1.94375 A16 1.88171 0.00000 0.00000 -0.00000 -0.00000 1.88171 A17 1.91145 0.00000 -0.00000 0.00000 0.00000 1.91145 A18 1.92813 0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.88665 0.00000 0.00000 0.00000 0.00000 1.88666 A20 1.91214 -0.00000 -0.00000 0.00000 -0.00000 1.91214 A21 1.81921 -0.00000 0.00000 -0.00000 -0.00000 1.81921 A22 1.94300 0.00000 0.00000 -0.00000 0.00000 1.94300 A23 1.95895 -0.00000 -0.00000 0.00000 0.00000 1.95895 A24 1.89903 -0.00000 0.00000 -0.00000 -0.00000 1.89902 A25 1.93123 0.00000 -0.00000 0.00000 0.00000 1.93123 A26 1.91023 0.00000 -0.00000 0.00000 0.00000 1.91023 A27 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A28 2.12179 -0.00000 -0.00000 0.00000 0.00000 2.12179 A29 2.06522 -0.00000 0.00000 -0.00000 -0.00000 2.06522 A30 2.07759 0.00000 -0.00000 0.00000 0.00000 2.07759 A31 2.12486 0.00000 0.00000 -0.00000 0.00000 2.12486 A32 2.07938 -0.00000 -0.00000 0.00000 -0.00000 2.07938 A33 2.06663 -0.00000 -0.00000 0.00000 -0.00000 2.06663 A34 2.08696 0.00000 -0.00000 0.00000 0.00000 2.08696 A35 2.12896 0.00000 0.00000 -0.00000 -0.00000 2.12896 A36 2.06270 -0.00000 0.00000 -0.00000 -0.00000 2.06270 A37 2.07026 0.00000 0.00000 -0.00000 0.00000 2.07026 A38 2.14955 0.00000 -0.00000 0.00000 0.00000 2.14955 A39 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A40 2.05475 -0.00000 0.00000 -0.00000 -0.00000 2.05475 A41 2.09698 0.00000 0.00000 -0.00000 0.00000 2.09698 A42 2.12979 0.00000 -0.00000 0.00000 -0.00000 2.12979 A43 2.23316 -0.00000 -0.00000 0.00000 0.00000 2.23316 A44 2.04279 0.00000 0.00000 -0.00000 0.00000 2.04279 A45 2.00699 -0.00000 -0.00000 0.00000 -0.00000 2.00699 A46 1.96746 0.00000 0.00000 -0.00000 -0.00000 1.96746 A47 2.18601 -0.00000 -0.00000 -0.00000 -0.00000 2.18601 A48 2.12825 0.00000 -0.00000 0.00000 0.00000 2.12825 A49 1.95263 0.00000 -0.00000 0.00000 0.00000 1.95263 A50 2.09828 -0.00000 0.00000 -0.00000 -0.00000 2.09828 A51 2.23223 0.00000 0.00000 -0.00000 0.00000 2.23223 A52 2.00294 -0.00000 0.00000 -0.00000 -0.00000 2.00294 A53 2.09902 -0.00000 -0.00000 0.00000 -0.00000 2.09902 A54 2.18122 0.00000 0.00000 -0.00000 0.00000 2.18122 A55 2.11979 -0.00000 -0.00000 0.00000 -0.00000 2.11979 A56 2.08573 -0.00000 0.00000 -0.00000 -0.00000 2.08573 A57 2.07765 0.00000 -0.00000 0.00000 0.00000 2.07765 A58 2.10708 -0.00000 0.00000 -0.00000 -0.00000 2.10708 A59 2.10372 0.00000 -0.00000 0.00000 0.00000 2.10372 A60 2.07238 0.00000 0.00000 -0.00000 -0.00000 2.07238 A61 2.09046 0.00000 0.00000 -0.00000 -0.00000 2.09046 A62 2.10076 -0.00000 -0.00000 0.00000 -0.00000 2.10076 A63 2.09196 -0.00000 -0.00000 0.00000 0.00000 2.09196 A64 2.09352 -0.00000 -0.00000 0.00000 0.00000 2.09352 A65 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A66 2.09572 0.00000 -0.00000 0.00000 0.00000 2.09572 A67 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A68 2.09112 -0.00000 -0.00000 -0.00000 -0.00000 2.09112 A69 2.10177 0.00000 -0.00000 0.00000 0.00000 2.10177 A70 2.10737 -0.00000 -0.00000 0.00000 0.00000 2.10737 A71 2.07634 0.00000 0.00000 -0.00000 0.00000 2.07634 A72 2.09948 -0.00000 -0.00000 -0.00000 -0.00000 2.09948 A73 3.14160 0.00000 0.00000 -0.00000 0.00000 3.14160 A74 3.14176 -0.00000 -0.00000 -0.00000 -0.00000 3.14176 D1 -0.01462 -0.00000 -0.00000 -0.00000 -0.00000 -0.01462 D2 3.06957 -0.00000 -0.00000 0.00000 -0.00000 3.06957 D3 0.00535 0.00000 0.00000 0.00000 0.00001 0.00536 D4 3.13752 0.00000 0.00000 -0.00000 0.00000 3.13752 D5 -2.98217 -0.00000 0.00000 -0.00001 -0.00000 -2.98217 D6 -0.93782 -0.00000 0.00001 -0.00001 -0.00001 -0.93782 D7 1.21030 -0.00000 0.00001 -0.00001 -0.00000 1.21030 D8 0.00320 0.00000 0.00001 0.00001 0.00002 0.00322 D9 3.13440 0.00000 0.00000 0.00000 0.00000 3.13440 D10 -0.01171 -0.00000 -0.00001 -0.00001 -0.00002 -0.01173 D11 3.13375 -0.00000 0.00000 -0.00001 -0.00001 3.13375 D12 -0.01328 -0.00000 -0.00001 0.00000 -0.00000 -0.01328 D13 -3.03318 0.00000 0.00000 0.00000 0.00000 -3.03318 D14 0.00625 -0.00000 -0.00000 -0.00001 -0.00001 0.00624 D15 -3.12516 0.00000 0.00001 0.00000 0.00001 -3.12516 D16 0.01662 0.00000 0.00001 0.00000 0.00002 0.01663 D17 -3.12862 0.00000 -0.00000 0.00000 0.00000 -3.12862 D18 3.02318 0.00000 0.00000 0.00000 0.00001 3.02318 D19 -0.12207 -0.00000 -0.00001 0.00000 -0.00001 -0.12207 D20 1.72648 -0.00000 -0.00001 0.00000 -0.00001 1.72647 D21 -0.39146 0.00000 -0.00001 0.00001 -0.00001 -0.39146 D22 -2.47085 -0.00000 -0.00001 0.00001 -0.00001 -2.47085 D23 -1.26731 0.00000 -0.00000 0.00000 0.00000 -1.26731 D24 2.89795 0.00000 -0.00000 0.00001 0.00000 2.89795 D25 0.81855 0.00000 -0.00000 0.00000 0.00000 0.81856 D26 0.02001 0.00000 0.00000 0.00000 0.00000 0.02002 D27 -3.06634 0.00000 0.00000 -0.00000 0.00000 -3.06634 D28 -0.01623 0.00000 0.00000 0.00000 0.00000 -0.01622 D29 3.13139 0.00000 0.00000 0.00000 0.00000 3.13139 D30 1.18763 0.00000 0.00000 -0.00000 -0.00000 1.18763 D31 -0.88694 0.00000 -0.00000 -0.00000 -0.00000 -0.88694 D32 -2.98622 0.00000 -0.00000 -0.00000 -0.00000 -2.98623 D33 -3.00491 -0.00000 0.00000 -0.00001 -0.00000 -3.00492 D34 1.20371 -0.00000 0.00000 -0.00001 -0.00000 1.20370 D35 -0.89558 -0.00000 0.00000 -0.00001 -0.00000 -0.89558 D36 -0.91290 0.00000 0.00000 -0.00001 -0.00000 -0.91290 D37 -2.98746 0.00000 0.00000 -0.00000 -0.00000 -2.98747 D38 1.19644 0.00000 0.00000 -0.00001 -0.00000 1.19643 D39 -0.08400 0.00000 0.00000 -0.00000 -0.00000 -0.08400 D40 -3.10303 0.00000 -0.00000 -0.00000 -0.00000 -3.10303 D41 1.91120 -0.00000 0.00000 -0.00001 -0.00000 1.91120 D42 -1.10782 -0.00000 0.00000 -0.00000 -0.00000 -1.10783 D43 -2.25977 -0.00000 0.00000 -0.00000 -0.00000 -2.25977 D44 1.00439 -0.00000 0.00000 -0.00000 -0.00000 1.00439 D45 0.20842 -0.00000 -0.00001 0.00000 -0.00001 0.20841 D46 -2.95860 -0.00000 -0.00001 0.00000 -0.00001 -2.95861 D47 -1.81573 -0.00000 -0.00001 0.00000 -0.00001 -1.81574 D48 1.30043 -0.00000 -0.00001 0.00000 -0.00000 1.30043 D49 2.37488 0.00000 -0.00001 0.00001 -0.00001 2.37487 D50 -0.79215 0.00000 -0.00001 0.00000 -0.00000 -0.79215 D51 -3.04056 -0.00000 -0.00000 -0.00000 -0.00000 -3.04056 D52 0.04455 0.00000 -0.00000 0.00000 0.00000 0.04455 D53 -0.01759 -0.00000 0.00000 -0.00000 -0.00000 -0.01759 D54 3.06752 0.00000 -0.00000 0.00000 0.00000 3.06753 D55 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D56 3.06894 0.00000 0.00000 -0.00000 0.00000 3.06894 D57 -3.03136 0.00000 0.00000 0.00000 0.00000 -3.03136 D58 0.04825 -0.00000 0.00000 -0.00000 0.00000 0.04825 D59 -3.13969 -0.00000 -0.00000 0.00000 -0.00000 -3.13970 D60 -0.03639 0.00000 -0.00000 0.00000 0.00000 -0.03639 D61 0.05689 -0.00000 -0.00000 -0.00000 -0.00000 0.05688 D62 -3.12299 0.00000 0.00000 -0.00000 -0.00000 -3.12299 D63 -3.12012 0.00000 0.00000 0.00000 0.00000 -3.12012 D64 0.05964 0.00000 0.00000 -0.00000 0.00000 0.05964 D65 0.06019 -0.00000 -0.00000 0.00000 -0.00000 0.06019 D66 -3.04323 -0.00000 -0.00000 0.00000 -0.00000 -3.04323 D67 -0.02942 -0.00000 0.00000 -0.00000 -0.00000 -0.02942 D68 3.07214 0.00000 0.00000 -0.00000 0.00000 3.07214 D69 3.05373 -0.00000 -0.00000 0.00000 -0.00000 3.05373 D70 -0.02441 0.00000 -0.00000 0.00000 0.00000 -0.02441 D71 0.03411 -0.00000 0.00000 -0.00001 -0.00000 0.03411 D72 3.11331 -0.00000 0.00000 -0.00000 -0.00000 3.11331 D73 -3.08249 -0.00000 0.00000 -0.00001 -0.00000 -3.08249 D74 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D75 0.00486 -0.00000 -0.00000 -0.00000 -0.00001 0.00486 D76 3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D77 -3.12641 -0.00000 -0.00000 0.00000 -0.00000 -3.12641 D78 0.00884 0.00000 -0.00000 0.00000 0.00000 0.00884 D79 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0.00000 0.00000 0.00000 0.00000 3.13924 D98 -0.00095 0.00000 -0.00000 0.00000 0.00000 -0.00094 D99 0.00021 -0.00000 -0.00000 -0.00000 -0.00000 0.00021 D100 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D101 3.14040 -0.00000 0.00000 -0.00000 -0.00000 3.14040 D102 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D103 0.00082 0.00000 -0.00000 0.00000 -0.00000 0.00082 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -3.14078 0.00000 -0.00000 0.00000 0.00000 -3.14078 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 0.000040 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.350290D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175961 5.357288 7.775220 2 9 0 0.039388 7.367718 1.070655 3 9 0 2.829277 10.167662 4.825034 4 8 0 2.569338 5.935558 5.052306 5 1 0 1.619765 5.752629 5.048034 6 7 0 4.945935 6.168577 1.651663 7 7 0 4.798772 8.215019 2.635910 8 7 0 4.641417 7.222436 3.554937 9 7 0 1.773154 7.738234 8.786739 10 7 0 0.082683 9.097377 16.079633 11 6 0 4.981345 7.522593 1.521097 12 6 0 4.720390 6.019800 2.946232 13 6 0 4.279778 7.531734 4.917305 14 6 0 2.760223 7.335115 5.157147 15 6 0 1.972733 8.099983 4.047965 16 6 0 1.291157 7.382832 3.062886 17 6 0 0.697449 8.073996 2.015495 18 6 0 0.724635 9.467909 1.939773 19 6 0 1.426992 10.159631 2.905731 20 6 0 2.046297 9.487047 3.925081 21 6 0 2.370763 7.854590 6.483768 22 6 0 2.086718 7.135439 7.626893 23 6 0 1.806369 5.512884 9.416120 24 6 0 1.626387 6.854086 9.786584 25 6 0 1.295656 7.315178 11.137538 26 6 0 1.202009 6.420515 12.213947 27 6 0 0.889966 6.872946 13.484825 28 6 0 0.665091 8.241129 13.701844 29 6 0 0.757471 9.145125 12.631455 30 6 0 1.070112 8.681435 11.365654 31 6 0 0.345084 8.711462 15.007972 32 1 0 5.156215 8.019079 0.576442 33 1 0 4.611221 5.090765 3.486421 34 1 0 1.257483 6.300161 3.066634 35 1 0 0.163116 9.958243 1.145725 36 1 0 2.317830 8.932537 6.595344 37 1 0 1.725746 4.634262 10.041729 38 1 0 1.378288 5.360106 12.066336 39 1 0 0.820396 6.176371 14.312923 40 1 0 0.583444 10.202051 12.801727 41 1 0 1.144083 9.372119 10.532936 42 1 0 4.565410 8.563799 5.111494 43 1 0 4.819453 6.868575 5.597848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318331 0.000000 3 F 5.680679 5.451469 0.000000 4 O 2.811299 4.930038 4.246166 0.000000 5 H 2.811262 4.574456 4.583139 0.967042 0.000000 6 N 6.769705 5.084261 5.526591 4.155344 4.771976 7 N 6.438809 5.081307 3.533269 4.000661 4.689114 8 N 5.231447 5.231772 3.683931 2.862111 3.676962 9 N 2.618078 7.917144 4.765776 4.222504 4.236044 10 N 9.345232 15.108376 11.634229 11.738079 11.629538 11 C 7.188378 4.964859 4.748030 4.561348 5.183848 12 C 5.498378 5.219813 4.930615 3.011589 3.755372 13 C 4.161963 5.727523 3.010080 2.343418 3.202807 14 C 3.332787 4.909524 2.852786 1.416401 1.953667 15 C 4.632074 3.624694 2.369135 2.459548 2.575809 16 C 5.204978 2.352899 3.636792 2.772389 2.589664 17 C 6.537656 1.350776 4.101418 4.159220 3.928831 18 C 7.283955 2.373969 3.639217 5.056511 4.926038 19 C 6.880071 3.617696 2.377013 4.873965 4.903906 20 C 5.647592 4.082522 1.373393 3.762617 3.922860 21 C 2.818211 5.913894 2.883043 2.402332 2.653972 22 C 1.786558 6.872392 4.194780 2.881169 2.963229 23 C 1.689189 8.729800 6.617505 4.450129 4.378638 24 C 2.566714 8.874108 6.086354 4.913882 4.864885 25 C 3.989167 10.145102 7.094812 6.368333 6.295130 26 C 4.667047 11.243746 8.443053 7.307111 7.209085 27 C 6.045709 12.453108 9.466154 8.649067 8.542082 28 C 6.761962 12.676801 9.337718 9.151848 9.054968 29 C 6.320035 11.718656 8.141140 8.427792 8.352296 30 C 5.016381 10.429537 6.934208 7.045984 6.985152 31 C 8.180177 14.005281 10.582248 10.572050 10.468041 32 H 8.233435 5.181740 5.299206 5.573720 6.135015 33 H 4.939162 5.649964 5.544555 2.708312 3.438823 34 H 4.889110 2.570480 4.529907 2.407653 2.087339 35 H 8.316883 2.594564 4.548581 6.101908 5.919210 36 H 3.767578 6.177551 2.218357 3.380253 3.604619 37 H 2.421265 9.528680 7.684413 5.224879 5.118492 38 H 4.364627 11.257360 8.812174 7.137672 7.033416 39 H 6.726813 13.318669 10.487423 9.427397 9.308959 40 H 7.160560 12.080873 8.286893 9.066437 8.999505 41 H 4.978820 9.735129 6.004408 6.624093 6.588713 42 H 4.804854 6.184163 2.380881 3.300828 4.072288 43 H 3.743392 6.602548 3.929634 2.496228 3.433021 6 7 8 9 10 6 N 0.000000 7 N 2.275594 0.000000 8 N 2.196772 1.361834 0.000000 9 N 7.964903 6.871272 5.988717 0.000000 10 N 15.504690 14.274233 13.459772 7.608631 0.000000 11 C 1.360757 1.324989 2.083783 7.945347 15.441108 12 C 1.322466 2.218430 1.350220 6.763929 14.264152 13 C 3.600887 2.437416 1.443085 4.615010 12.027652 14 C 4.292618 3.359545 2.473593 3.782955 11.383123 15 C 4.279314 3.161270 2.852199 4.756750 12.219988 16 C 4.101631 3.630180 3.389998 5.755095 13.184680 17 C 4.670400 4.150380 4.318555 6.864373 14.114717 18 C 5.365443 4.318904 4.795006 7.139475 14.159274 19 C 5.466641 3.901695 4.402398 6.369399 13.284850 20 C 4.958687 3.294865 3.464118 5.173845 12.318310 21 C 5.729170 4.564115 3.759460 2.382090 9.942860 22 C 6.694276 5.781923 4.807794 1.344220 8.905850 23 C 8.400810 7.888425 6.731532 2.312879 7.760290 24 C 8.812847 7.940296 6.932496 1.342739 6.856956 25 C 10.228444 9.239005 8.288459 2.435824 5.391831 26 C 11.209028 10.387287 9.351527 3.715959 4.833427 27 C 12.528797 11.609430 10.620650 4.858061 3.511813 28 C 12.954843 11.812827 10.945712 5.063493 2.593500 29 C 12.122661 10.821650 10.058078 4.218151 3.513908 30 C 10.756305 9.504150 8.711498 2.834554 4.834214 31 C 14.353575 13.158636 12.322650 6.456803 1.168863 32 H 2.150506 2.099421 3.125874 8.884422 16.347856 33 H 2.154078 3.243379 2.132986 6.569405 13.969595 34 H 3.952738 4.048818 3.541192 5.920605 13.361988 35 H 6.123145 5.171924 5.774437 8.118236 14.958917 36 H 6.243909 4.727263 4.191369 2.554456 9.745501 37 H 9.116850 8.781313 7.568240 3.348416 7.686049 38 H 11.038440 10.429917 9.303773 4.070279 5.634922 39 H 13.316443 12.503447 11.464236 5.821158 3.492530 40 H 12.634247 11.183073 10.528456 4.858594 3.495101 41 H 10.178103 8.778305 8.095984 2.472754 5.654017 42 H 4.225201 2.510900 2.056186 4.688889 11.860844 43 H 4.009785 3.253677 2.080962 4.495027 11.716329 11 12 13 14 15 11 C 0.000000 12 C 2.087462 0.000000 13 C 3.467926 2.522937 0.000000 14 C 4.264902 3.234262 1.550880 0.000000 15 C 3.971170 3.618093 2.530042 1.560592 0.000000 16 C 4.001767 3.692032 3.520355 2.558586 1.396149 17 C 4.347441 4.611946 4.641943 3.830269 2.399575 18 C 4.698843 5.372939 5.025287 4.363935 2.805966 19 C 4.637306 5.290209 4.369286 3.850230 2.417578 20 C 4.272321 4.486727 3.129887 2.580405 1.394439 21 C 5.617247 4.626160 2.490458 1.476975 2.480278 22 C 6.768271 5.485386 3.508337 2.567708 3.708377 23 C 8.743614 7.113924 5.516596 4.729610 5.961362 24 C 8.945441 7.553760 5.586552 4.790476 5.882513 25 C 10.300644 8.972418 6.902403 6.157144 7.164942 26 C 11.394516 9.921195 7.996777 7.284432 8.372448 27 C 12.660656 11.245530 9.237273 8.547613 9.577699 28 C 12.942833 11.707387 9.525613 8.844336 9.743060 29 C 11.996407 10.921351 8.632368 7.946850 8.731866 30 C 10.656264 9.554867 7.294173 6.573782 7.396038 31 C 14.310980 13.110069 10.894730 10.235526 11.097067 32 H 1.081412 3.130969 4.455193 5.214542 4.710900 33 H 3.148536 1.080198 2.848792 3.354791 4.041329 34 H 4.213095 3.476323 3.751802 2.774816 2.171163 35 H 5.411897 6.286646 6.087666 5.451356 3.892409 36 H 5.901715 5.250938 2.937227 2.194511 2.702106 37 H 9.567787 7.825195 6.417019 5.676609 6.928017 38 H 11.351671 9.735560 8.015188 7.317602 8.494384 39 H 13.518751 12.018158 10.103562 9.430474 10.507022 40 H 12.400550 11.477645 9.108106 8.449692 9.109180 41 H 9.967877 9.032502 6.689911 5.971633 6.660318 42 H 3.761391 3.344295 1.088326 2.184136 2.840457 43 H 4.132052 2.785911 1.092780 2.156920 3.467322 16 17 18 19 20 16 C 0.000000 17 C 1.388245 0.000000 18 C 2.435134 1.396233 0.000000 19 C 2.784558 2.382147 1.380167 0.000000 20 C 2.396109 2.731780 2.385080 1.369300 0.000000 21 C 3.618085 4.776356 5.095137 4.359617 3.052388 22 C 4.639427 5.856513 6.295953 5.645383 4.385785 23 C 6.642720 7.909377 8.526907 8.007581 6.782555 24 C 6.752782 7.920917 8.319716 7.636263 6.439412 25 C 8.074937 9.173076 9.463572 8.710385 7.569677 26 C 9.201952 10.343936 10.727216 10.033668 8.878161 27 C 10.442114 11.533652 11.834247 11.090894 9.977942 28 C 10.691869 11.687589 11.826024 10.991687 9.952142 29 C 9.744127 10.670029 10.696604 9.801387 8.807890 30 C 8.406616 9.377278 9.464943 8.595506 7.547455 31 C 12.055928 13.012878 13.095576 12.236501 11.239490 32 H 4.639600 4.685561 4.857641 4.890261 4.799990 33 H 4.056572 5.136235 6.054508 6.014144 5.108674 34 H 1.083201 2.136591 3.404169 3.866540 3.393435 35 H 3.403047 2.142988 1.089148 2.176135 3.390165 36 H 3.991729 4.933330 4.949670 3.989059 2.740714 37 H 7.513172 8.792588 9.487258 9.030029 7.814452 38 H 9.228278 10.433031 10.947538 10.341880 9.151935 39 H 11.324332 12.443586 12.803837 12.097865 10.971357 40 H 10.163360 10.994746 10.887652 9.931974 9.024745 41 H 7.731788 8.627364 8.603927 7.672970 6.670153 42 H 4.038839 4.978579 5.062488 4.154725 2.933580 43 H 4.374857 5.592604 6.074997 5.439425 4.164726 21 22 23 24 25 21 C 0.000000 22 C 1.380070 0.000000 23 C 3.794841 2.431587 0.000000 24 C 3.530396 2.226057 1.403019 0.000000 25 C 4.806703 3.603153 2.544086 1.465287 0.000000 26 C 6.021421 4.725980 3.002813 2.502034 1.402800 27 C 7.222963 5.984687 4.386790 3.770897 2.422790 28 C 7.426934 6.336292 5.207040 4.263477 2.798332 29 C 6.485541 5.554401 4.963038 3.754619 2.422837 30 C 5.119392 4.171561 3.792424 2.478328 1.403412 31 C 8.803390 7.745803 6.605685 5.688100 4.222968 32 H 6.533169 7.740252 9.779693 9.931949 11.266594 33 H 4.652147 5.262824 6.573180 7.191007 8.630213 34 H 3.915666 4.709701 6.421608 6.752825 8.134568 35 H 6.147663 7.326255 9.532101 9.297387 10.397344 36 H 1.084998 2.084962 4.462331 3.870667 4.928713 37 H 4.842070 3.495371 1.081602 2.236647 2.927983 38 H 6.194556 4.833460 2.688911 2.736932 2.166056 39 H 8.155717 6.872145 5.038952 4.647221 3.406732 40 H 6.972926 6.200230 5.911529 4.624683 3.407464 41 H 4.494819 3.786342 4.071806 2.670234 2.149308 42 H 2.683765 3.809378 5.954007 5.780782 6.968755 43 H 2.784450 3.414100 5.049333 5.267009 6.580635 26 27 28 29 30 26 C 0.000000 27 C 1.384628 0.000000 28 C 2.411794 1.403421 0.000000 29 C 2.792030 2.430760 1.404093 0.000000 30 C 2.418421 2.791769 2.411575 1.383837 0.000000 31 C 3.713400 2.448880 1.424637 2.450707 3.713900 32 H 12.394462 13.643345 13.874281 12.881780 11.556040 33 H 9.463650 10.816283 11.395244 10.720115 9.354928 34 H 9.148273 10.440395 10.827094 9.991478 8.635931 35 H 11.666206 12.739732 12.682925 11.529806 10.339238 36 H 6.254919 7.331143 7.328842 6.238153 4.937176 37 H 2.860687 4.191079 5.246991 5.290758 4.308392 38 H 1.085048 2.130552 3.388779 3.877002 3.408394 39 H 2.147309 1.084344 2.158879 3.412447 3.876093 40 H 3.876613 3.412260 2.159188 1.084606 2.147423 41 H 3.397223 3.876093 3.398610 2.145874 1.084406 42 H 8.145611 9.299492 9.439847 8.449151 7.165575 43 H 7.553769 8.811656 9.209634 8.435283 7.114183 31 32 33 34 35 31 C 0.000000 32 H 15.228114 0.000000 33 H 12.808416 4.164135 0.000000 34 H 12.216481 4.935164 3.589766 0.000000 35 H 13.919393 5.386602 6.996917 4.274236 0.000000 36 H 8.643664 6.716995 5.448326 4.528303 5.949220 37 H 6.572166 10.621523 7.176797 7.186546 10.484535 38 H 4.577370 12.383882 9.172750 9.049471 11.911308 39 H 2.671273 14.521908 11.522241 11.255460 13.715308 40 H 2.673236 13.233791 11.363237 10.509572 11.666127 41 H 4.593563 10.819413 8.944519 8.074370 9.456509 42 H 10.759798 4.605700 3.834701 4.499766 6.087036 43 H 10.581429 5.162518 2.768049 4.406560 7.144854 36 37 38 39 40 36 H 0.000000 37 H 5.541056 0.000000 38 H 6.601269 2.178672 0.000000 39 H 8.330653 4.630428 2.454523 0.000000 40 H 6.568025 6.318443 4.961553 4.306502 0.000000 41 H 4.132257 4.798636 4.301443 4.960432 2.480024 42 H 2.718344 6.914634 8.294047 10.217203 8.813604 43 H 3.393090 5.857580 7.480536 9.613747 8.997317 41 42 43 41 H 0.000000 42 H 6.461493 0.000000 43 H 6.643130 1.781815 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): 0.3450227 0.0570252 0.0542937 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 2809.4522653219 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-23567.chk" B after Tr= -0.000002 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 4.44D-15 for 1755. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3394 688. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1755. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1945 1805. Error on total polarization charges = 0.00968 SCF Done: E(RM06L) = -1754.61722688 A.U. after 5 cycles NFock= 5 Conv=0.52D-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 -0.000001346 0.000000098 0.000000633 2 9 0.000002104 -0.000000015 -0.000000707 3 9 0.000001925 -0.000000967 -0.000000396 4 8 0.000000011 -0.000000734 0.000000197 5 1 -0.000000597 -0.000000068 0.000000242 6 7 0.000000622 -0.000002565 0.000001057 7 7 0.000001713 -0.000001942 0.000000678 8 7 0.000001114 -0.000002221 0.000000544 9 7 -0.000000434 0.000000508 -0.000000414 10 7 -0.000002522 0.000002823 -0.000001182 11 6 0.000002366 -0.000002462 0.000001617 12 6 0.000000978 -0.000001986 0.000001316 13 6 0.000000457 -0.000001622 0.000000992 14 6 0.000000294 -0.000000310 0.000000464 15 6 0.000001587 -0.000000646 0.000000061 16 6 0.000001321 -0.000000147 -0.000000284 17 6 0.000001876 -0.000000083 -0.000000660 18 6 0.000002829 -0.000000485 -0.000000815 19 6 0.000002695 -0.000000265 -0.000000922 20 6 0.000002248 -0.000000366 -0.000000165 21 6 0.000000326 -0.000000481 -0.000000261 22 6 -0.000000613 0.000000400 0.000000563 23 6 -0.000002068 0.000000680 -0.000000194 24 6 -0.000001400 0.000000984 0.000000273 25 6 -0.000001638 0.000001422 -0.000000473 26 6 -0.000002476 0.000001594 -0.000000193 27 6 -0.000002790 0.000002196 -0.000000337 28 6 -0.000002069 0.000001986 -0.000000936 29 6 -0.000001269 0.000001755 -0.000000692 30 6 -0.000001048 0.000001176 -0.000000688 31 6 -0.000002377 0.000002644 -0.000000533 32 1 0.000002548 -0.000002798 0.000000899 33 1 -0.000000109 -0.000002069 0.000001472 34 1 0.000000613 -0.000000395 -0.000000106 35 1 0.000003264 0.000000018 -0.000001266 36 1 0.000000705 -0.000000025 -0.000000160 37 1 -0.000002706 0.000000703 0.000000491 38 1 -0.000003002 0.000001274 0.000000109 39 1 -0.000003419 0.000002063 -0.000000137 40 1 -0.000000796 0.000002051 -0.000001051 41 1 -0.000000381 0.000001330 -0.000000771 42 1 0.000001149 -0.000001408 0.000000657 43 1 0.000000318 -0.000001647 0.000001075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003419 RMS 0.000001415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000368 RMS 0.000000100 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 19 DE= -6.18D-11 DEPred=-4.35D-11 R= 1.42D+00 Trust test= 1.42D+00 RLast= 4.55D-05 DXMaxT set to 3.80D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00216 0.00578 0.00759 0.00965 0.01141 Eigenvalues --- 0.01246 0.01528 0.01582 0.01645 0.01794 Eigenvalues --- 0.01807 0.01828 0.01983 0.02041 0.02049 Eigenvalues --- 0.02068 0.02120 0.02127 0.02145 0.02170 Eigenvalues --- 0.02172 0.02188 0.02206 0.02211 0.02222 Eigenvalues --- 0.02241 0.02280 0.02299 0.02403 0.02437 Eigenvalues --- 0.02463 0.02471 0.03583 0.04597 0.05226 Eigenvalues --- 0.05531 0.06058 0.06578 0.07043 0.07492 Eigenvalues --- 0.08497 0.08557 0.09235 0.12653 0.13401 Eigenvalues --- 0.15164 0.15676 0.15851 0.15982 0.16000 Eigenvalues --- 0.16005 0.16007 0.16024 0.16035 0.16171 Eigenvalues --- 0.16438 0.17484 0.20387 0.21942 0.22203 Eigenvalues --- 0.22937 0.23101 0.23369 0.23659 0.23929 Eigenvalues --- 0.24047 0.24159 0.24616 0.24946 0.24995 Eigenvalues --- 0.25028 0.25129 0.25719 0.26079 0.26175 Eigenvalues --- 0.26523 0.30405 0.32341 0.33981 0.34213 Eigenvalues --- 0.34287 0.34668 0.34855 0.35031 0.35090 Eigenvalues --- 0.35143 0.35184 0.35278 0.35465 0.35647 Eigenvalues --- 0.35899 0.36236 0.37289 0.37906 0.39604 Eigenvalues --- 0.40347 0.41394 0.41679 0.41886 0.42294 Eigenvalues --- 0.43360 0.43664 0.44680 0.45051 0.45340 Eigenvalues --- 0.45740 0.46437 0.46659 0.46745 0.48677 Eigenvalues --- 0.48934 0.50846 0.51114 0.51466 0.52141 Eigenvalues --- 0.53108 0.54356 0.54791 0.55188 0.56233 Eigenvalues --- 0.59102 0.65652 1.22494 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.00594161D-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= 2.15795847D-03 Quartic linear search produced a step of -0.08306. Iteration 1 RMS(Cart)= 0.00001793 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 3.37610 0.00000 0.00000 0.00000 0.00000 3.37611 R2 3.19210 -0.00000 0.00000 -0.00000 -0.00000 3.19210 R3 2.55260 -0.00000 0.00000 -0.00000 -0.00000 2.55260 R4 2.59534 -0.00000 0.00000 -0.00000 -0.00000 2.59534 R5 1.82744 0.00000 -0.00000 0.00000 0.00000 1.82744 R6 2.67661 0.00000 0.00000 -0.00000 -0.00000 2.67661 R7 2.57146 0.00000 -0.00000 0.00000 0.00000 2.57146 R8 2.49910 -0.00000 -0.00000 0.00000 0.00000 2.49910 R9 2.57349 0.00000 -0.00000 0.00000 0.00000 2.57349 R10 2.50387 -0.00000 0.00000 -0.00000 -0.00000 2.50387 R11 2.55155 -0.00000 0.00000 -0.00000 -0.00000 2.55155 R12 2.72704 0.00000 -0.00000 0.00000 0.00000 2.72704 R13 2.54021 -0.00000 0.00000 -0.00000 -0.00000 2.54021 R14 2.53741 -0.00000 -0.00000 -0.00000 -0.00000 2.53741 R15 2.20883 -0.00000 0.00000 -0.00000 -0.00000 2.20883 R16 2.04357 0.00000 -0.00000 0.00000 0.00000 2.04357 R17 2.04128 0.00000 -0.00000 0.00000 0.00000 2.04128 R18 2.93074 0.00000 0.00000 0.00000 0.00000 2.93074 R19 2.05664 0.00000 -0.00000 0.00000 0.00000 2.05664 R20 2.06506 0.00000 -0.00000 0.00000 0.00000 2.06506 R21 2.94909 -0.00000 0.00000 -0.00000 -0.00000 2.94909 R22 2.79108 -0.00000 0.00000 -0.00000 -0.00000 2.79108 R23 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R24 2.63511 0.00000 -0.00000 -0.00000 -0.00000 2.63511 R25 2.62340 0.00000 0.00000 0.00000 0.00000 2.62340 R26 2.04695 0.00000 -0.00000 0.00000 0.00000 2.04695 R27 2.63850 -0.00000 0.00000 -0.00000 -0.00000 2.63850 R28 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R29 2.05819 0.00000 -0.00000 0.00000 0.00000 2.05819 R30 2.58760 0.00000 -0.00000 0.00000 0.00000 2.58760 R31 2.60796 -0.00000 -0.00000 -0.00000 -0.00000 2.60796 R32 2.05035 0.00000 -0.00000 0.00000 0.00000 2.05035 R33 2.65132 0.00000 -0.00000 0.00000 0.00000 2.65132 R34 2.04393 0.00000 -0.00000 0.00000 0.00000 2.04393 R35 2.76899 -0.00000 0.00000 -0.00000 -0.00000 2.76899 R36 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R37 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R38 2.61657 0.00000 -0.00000 0.00000 0.00000 2.61657 R39 2.05044 0.00000 -0.00000 0.00000 0.00000 2.05044 R40 2.65208 -0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04911 0.00000 -0.00000 0.00000 0.00000 2.04911 R42 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R43 2.69217 0.00000 -0.00000 0.00000 0.00000 2.69217 R44 2.61507 0.00000 -0.00000 0.00000 0.00000 2.61507 R45 2.04961 0.00000 -0.00000 0.00000 0.00000 2.04961 R46 2.04923 0.00000 -0.00000 0.00000 0.00000 2.04923 A1 1.54884 -0.00000 -0.00000 -0.00000 -0.00000 1.54884 A2 1.89608 -0.00000 0.00000 -0.00000 -0.00000 1.89608 A3 1.78269 -0.00000 -0.00000 -0.00000 -0.00000 1.78269 A4 1.77504 -0.00000 -0.00000 -0.00000 -0.00000 1.77504 A5 1.91580 0.00000 -0.00000 0.00000 0.00000 1.91580 A6 2.10579 -0.00000 0.00000 -0.00000 -0.00000 2.10579 A7 2.25385 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1.21030 -0.00000 0.00000 -0.00001 -0.00001 1.21029 D8 0.00322 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D9 3.13440 -0.00000 -0.00000 -0.00000 -0.00000 3.13440 D10 -0.01173 0.00000 0.00000 0.00000 0.00000 -0.01172 D11 3.13375 0.00000 0.00000 -0.00000 0.00000 3.13375 D12 -0.01328 -0.00000 0.00000 -0.00000 -0.00000 -0.01328 D13 -3.03318 -0.00000 -0.00000 -0.00000 -0.00000 -3.03319 D14 0.00624 0.00000 0.00000 0.00000 0.00001 0.00624 D15 -3.12516 -0.00000 -0.00000 0.00000 0.00000 -3.12516 D16 0.01663 -0.00000 -0.00000 0.00000 0.00000 0.01664 D17 -3.12862 0.00000 -0.00000 0.00000 0.00000 -3.12862 D18 3.02318 -0.00000 -0.00000 0.00000 0.00000 3.02319 D19 -0.12207 0.00000 0.00000 0.00000 0.00000 -0.12207 D20 1.72647 0.00000 0.00000 0.00000 0.00001 1.72648 D21 -0.39146 0.00000 0.00000 0.00001 0.00001 -0.39146 D22 -2.47085 0.00000 0.00000 0.00001 0.00001 -2.47085 D23 -1.26731 0.00000 -0.00000 0.00000 0.00000 -1.26730 D24 2.89795 -0.00000 -0.00000 0.00001 0.00001 2.89795 D25 0.81856 0.00000 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-0.00094 0.00000 -0.00000 0.00000 0.00000 -0.00094 D99 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D100 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D101 3.14040 -0.00000 0.00000 -0.00000 -0.00000 3.14040 D102 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D103 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D104 -3.14114 0.00000 -0.00000 0.00000 0.00000 -3.14114 D105 -3.14078 0.00000 -0.00000 0.00000 0.00000 -3.14078 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 0.000106 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.250913D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175958 5.357287 7.775219 2 9 0 0.039394 7.367734 1.070645 3 9 0 2.829278 10.167662 4.825038 4 8 0 2.569325 5.935558 5.052301 5 1 0 1.619752 5.752633 5.048033 6 7 0 4.945937 6.168566 1.651669 7 7 0 4.798781 8.215010 2.635915 8 7 0 4.641415 7.222429 3.554941 9 7 0 1.773151 7.738234 8.786738 10 7 0 0.082690 9.097375 16.079635 11 6 0 4.981359 7.522582 1.521104 12 6 0 4.720382 6.019791 2.946238 13 6 0 4.279771 7.531730 4.917307 14 6 0 2.760216 7.335115 5.157146 15 6 0 1.972731 8.099987 4.047963 16 6 0 1.291155 7.382840 3.062880 17 6 0 0.697452 8.074008 2.015489 18 6 0 0.724644 9.467921 1.939769 19 6 0 1.427000 10.159639 2.905730 20 6 0 2.046300 9.487051 3.925082 21 6 0 2.370755 7.854589 6.483766 22 6 0 2.086713 7.135439 7.626892 23 6 0 1.806367 5.512883 9.416119 24 6 0 1.626387 6.854086 9.786583 25 6 0 1.295657 7.315178 11.137537 26 6 0 1.202040 6.420518 12.213952 27 6 0 0.889998 6.872949 13.484831 28 6 0 0.665095 8.241127 13.701844 29 6 0 0.757444 9.145121 12.631450 30 6 0 1.070085 8.681431 11.365649 31 6 0 0.345089 8.711460 15.007974 32 1 0 5.156239 8.019066 0.576449 33 1 0 4.611202 5.090757 3.486427 34 1 0 1.257476 6.300170 3.066628 35 1 0 0.163129 9.958258 1.145719 36 1 0 2.317821 8.932536 6.595342 37 1 0 1.725743 4.634262 10.041728 38 1 0 1.378343 5.360113 12.066345 39 1 0 0.820452 6.176377 14.312933 40 1 0 0.583394 10.202044 12.801718 41 1 0 1.144032 9.372113 10.532926 42 1 0 4.565405 8.563795 5.111494 43 1 0 4.819444 6.868572 5.597854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318342 0.000000 3 F 5.680678 5.451469 0.000000 4 O 2.811302 4.930037 4.246166 0.000000 5 H 2.811265 4.574462 4.583139 0.967042 0.000000 6 N 6.769699 5.084265 5.526598 4.155342 4.771980 7 N 6.438807 5.081310 3.533278 4.000662 4.689120 8 N 5.231441 5.231772 3.683936 2.862110 3.676965 9 N 2.618078 7.917151 4.765773 4.222506 4.236043 10 N 9.345231 15.108386 11.634226 11.738081 11.629536 11 C 7.188375 4.964868 4.748040 4.561349 5.183855 12 C 5.498370 5.219813 4.930618 3.011585 3.755373 13 C 4.161957 5.727522 3.010080 2.343419 3.202808 14 C 3.332787 4.909524 2.852786 1.416400 1.953666 15 C 4.632078 3.624694 2.369134 2.459547 2.575812 16 C 5.204986 2.352899 3.636791 2.772388 2.589669 17 C 6.537664 1.350776 4.101418 4.159219 3.928835 18 C 7.283963 2.373969 3.639217 5.056510 4.926042 19 C 6.880076 3.617696 2.377013 4.873965 4.903909 20 C 5.647595 4.082522 1.373393 3.762616 3.922862 21 C 2.818211 5.913895 2.883041 2.402332 2.653969 22 C 1.786558 6.872398 4.194778 2.881172 2.963228 23 C 1.689189 8.729811 6.617502 4.450131 4.378639 24 C 2.566714 8.874118 6.086351 4.913884 4.864884 25 C 3.989167 10.145111 7.094808 6.368335 6.295129 26 C 4.667047 11.243765 8.443047 7.307113 7.209088 27 C 6.045708 12.453126 9.466147 8.649069 8.542084 28 C 6.761962 12.676810 9.337714 9.151849 9.054966 29 C 6.320035 11.718656 8.141139 8.427793 8.352290 30 C 5.016380 10.429536 6.934207 7.045985 6.985145 31 C 8.180177 14.005291 10.582244 10.572052 10.468039 32 H 8.233434 5.181754 5.299219 5.573722 6.135025 33 H 4.939149 5.649960 5.544555 2.708304 3.438818 34 H 4.889118 2.570479 4.529907 2.407652 2.087345 35 H 8.316892 2.594565 4.548581 6.101908 5.919214 36 H 3.767578 6.177550 2.218355 3.380253 3.604615 37 H 2.421265 9.528692 7.684410 5.224882 5.118494 38 H 4.364625 11.257386 8.812165 7.137674 7.033423 39 H 6.726812 13.318693 10.487416 9.427399 9.308964 40 H 7.160560 12.080866 8.286894 9.066438 8.999496 41 H 4.978819 9.735118 6.004410 6.624094 6.588702 42 H 4.804850 6.184157 2.380878 3.300828 4.072289 43 H 3.743384 6.602550 3.929631 2.496233 3.433024 6 7 8 9 10 6 N 0.000000 7 N 2.275594 0.000000 8 N 2.196771 1.361834 0.000000 9 N 7.964900 6.871272 5.988714 0.000000 10 N 15.504686 14.274232 13.459768 7.608631 0.000000 11 C 1.360757 1.324989 2.083782 7.945348 15.441106 12 C 1.322466 2.218430 1.350220 6.763924 14.264145 13 C 3.600887 2.437416 1.443085 4.615006 12.027647 14 C 4.292619 3.359549 2.473594 3.782954 11.383122 15 C 4.279319 3.161277 2.852202 4.756752 12.219990 16 C 4.101635 3.630186 3.390000 5.755100 13.184685 17 C 4.670406 4.150386 4.318558 6.864379 14.114724 18 C 5.365450 4.318911 4.795009 7.139480 14.159281 19 C 5.466649 3.901704 4.402402 6.369402 13.284854 20 C 4.958694 3.294874 3.464122 5.173845 12.318311 21 C 5.729171 4.564118 3.759460 2.382089 9.942860 22 C 6.694273 5.781924 4.807791 1.344219 8.905850 23 C 8.400803 7.888422 6.731526 2.312879 7.760290 24 C 8.812842 7.940294 6.932492 1.342739 6.856956 25 C 10.228439 9.239002 8.288454 2.435823 5.391831 26 C 11.209017 10.387278 9.351515 3.715957 4.833427 27 C 12.528787 11.609422 10.620639 4.858060 3.511813 28 C 12.954838 11.812825 10.945707 5.063493 2.593501 29 C 12.122662 10.821655 10.058080 4.218151 3.513909 30 C 10.756306 9.504156 8.711500 2.834555 4.834214 31 C 14.353570 13.158635 12.322645 6.456803 1.168863 32 H 2.150506 2.099421 3.125874 8.884425 16.347857 33 H 2.154079 3.243380 2.132986 6.569396 13.969585 34 H 3.952742 4.048823 3.541193 5.920609 13.361993 35 H 6.123153 5.171930 5.774440 8.118242 14.958925 36 H 6.243911 4.727269 4.191372 2.554455 9.745501 37 H 9.116843 8.781309 7.568234 3.348416 7.686047 38 H 11.038423 10.429901 9.303755 4.070277 5.634922 39 H 13.316429 12.503435 11.464221 5.821156 3.492529 40 H 12.634252 11.183083 10.528463 4.858595 3.495101 41 H 10.178110 8.778318 8.095993 2.472756 5.654017 42 H 4.225200 2.510898 2.056186 4.688886 11.860841 43 H 4.009786 3.253676 2.080962 4.495019 11.716320 11 12 13 14 15 11 C 0.000000 12 C 2.087461 0.000000 13 C 3.467926 2.522937 0.000000 14 C 4.264906 3.234261 1.550880 0.000000 15 C 3.971179 3.618094 2.530042 1.560592 0.000000 16 C 4.001776 3.692033 3.520354 2.558586 1.396149 17 C 4.347453 4.611948 4.641942 3.830269 2.399575 18 C 4.698856 5.372942 5.025286 4.363935 2.805966 19 C 4.637320 5.290213 4.369285 3.850230 2.417578 20 C 4.272333 4.486730 3.129887 2.580405 1.394439 21 C 5.617250 4.626158 2.490457 1.476975 2.480278 22 C 6.768272 5.485382 3.508333 2.567708 3.708380 23 C 8.743611 7.113916 5.516591 4.729610 5.961366 24 C 8.945439 7.553753 5.586546 4.790475 5.882515 25 C 10.300642 8.972411 6.902398 6.157144 7.164944 26 C 11.394508 9.921182 7.996765 7.284430 8.372452 27 C 12.660648 11.245517 9.237262 8.547611 9.577703 28 C 12.942831 11.707381 9.525608 8.844335 9.743062 29 C 11.996411 10.921350 8.632370 7.946851 8.731865 30 C 10.656269 9.554867 7.294176 6.573782 7.396037 31 C 14.310978 13.110063 10.894725 10.235525 11.097069 32 H 1.081412 3.130969 4.455193 5.214547 4.710911 33 H 3.148536 1.080198 2.848791 3.354787 4.041326 34 H 4.213103 3.476323 3.751802 2.774816 2.171163 35 H 5.411911 6.286648 6.087665 5.451356 3.892409 36 H 5.901721 5.250938 2.937228 2.194511 2.702104 37 H 9.567783 7.825186 6.417014 5.676609 6.928021 38 H 11.351656 9.735541 8.015169 7.317598 8.494389 39 H 13.518739 12.018142 10.103546 9.430472 10.507028 40 H 12.400560 11.477648 9.108113 8.449694 9.109178 41 H 9.967888 9.032507 6.689921 5.971635 6.660315 42 H 3.761389 3.344295 1.088327 2.184135 2.840453 43 H 4.132050 2.785913 1.092780 2.156921 3.467322 16 17 18 19 20 16 C 0.000000 17 C 1.388245 0.000000 18 C 2.435134 1.396233 0.000000 19 C 2.784558 2.382147 1.380167 0.000000 20 C 2.396109 2.731780 2.385080 1.369300 0.000000 21 C 3.618085 4.776357 5.095138 4.359618 3.052388 22 C 4.639432 5.856519 6.295958 5.645386 4.385786 23 C 6.642727 7.909386 8.526914 8.007585 6.782556 24 C 6.752788 7.920924 8.319722 7.636267 6.439413 25 C 8.074942 9.173083 9.463578 8.710388 7.569678 26 C 9.201963 10.343950 10.727228 10.033675 8.878163 27 C 10.442124 11.533665 11.834259 11.090900 9.977944 28 C 10.691873 11.687595 11.826030 10.991690 9.952142 29 C 9.744126 10.670029 10.696603 9.801386 8.807889 30 C 8.406614 9.377276 9.464941 8.595505 7.547454 31 C 12.055933 13.012885 13.095583 12.236505 11.239491 32 H 4.639612 4.685577 4.857660 4.890280 4.800005 33 H 4.056569 5.136232 6.054506 6.014143 5.108673 34 H 1.083201 2.136591 3.404169 3.866540 3.393435 35 H 3.403047 2.142988 1.089149 2.176135 3.390166 36 H 3.991727 4.933328 4.949668 3.989058 2.740712 37 H 7.513180 8.792597 9.487266 9.030034 7.814454 38 H 9.228293 10.433051 10.947555 10.341889 9.151937 39 H 11.324345 12.443604 12.803852 12.097874 10.971359 40 H 10.163356 10.994739 10.887646 9.931971 9.024743 41 H 7.731781 8.627355 8.603919 7.672964 6.670150 42 H 4.038835 4.978573 5.062482 4.154720 2.933576 43 H 4.374859 5.592605 6.074997 5.439424 4.164725 21 22 23 24 25 21 C 0.000000 22 C 1.380070 0.000000 23 C 3.794840 2.431586 0.000000 24 C 3.530396 2.226056 1.403019 0.000000 25 C 4.806703 3.603152 2.544086 1.465287 0.000000 26 C 6.021419 4.725979 3.002812 2.502033 1.402800 27 C 7.222961 5.984686 4.386790 3.770896 2.422790 28 C 7.426933 6.336291 5.207039 4.263476 2.798332 29 C 6.485542 5.554401 4.963037 3.754619 2.422837 30 C 5.119393 4.171561 3.792423 2.478328 1.403412 31 C 8.803390 7.745803 6.605685 5.688100 4.222968 32 H 6.533175 7.740255 9.779691 9.931949 11.266594 33 H 4.652141 5.262815 6.573168 7.190996 8.630202 34 H 3.915666 4.709705 6.421615 6.752831 8.134574 35 H 6.147665 7.326261 9.532109 9.297395 10.397352 36 H 1.084999 2.084962 4.462330 3.870666 4.928712 37 H 4.842070 3.495371 1.081602 2.236647 2.927983 38 H 6.194552 4.833457 2.688911 2.736931 2.166056 39 H 8.155715 6.872143 5.038952 4.647221 3.406732 40 H 6.972928 6.200230 5.911529 4.624683 3.407464 41 H 4.494822 3.786342 4.071805 2.670234 2.149308 42 H 2.683765 3.809376 5.954003 5.780778 6.968752 43 H 2.784448 3.414094 5.049324 5.267000 6.580626 26 27 28 29 30 26 C 0.000000 27 C 1.384629 0.000000 28 C 2.411794 1.403421 0.000000 29 C 2.792030 2.430760 1.404093 0.000000 30 C 2.418421 2.791769 2.411575 1.383837 0.000000 31 C 3.713400 2.448880 1.424637 2.450707 3.713900 32 H 12.394455 13.643339 13.874281 12.881787 11.556047 33 H 9.463633 10.816268 11.395234 10.720110 9.354923 34 H 9.148284 10.440406 10.827099 9.991476 8.635929 35 H 11.666222 12.739747 12.682933 11.529806 10.339237 36 H 6.254916 7.331141 7.328842 6.238154 4.937177 37 H 2.860687 4.191079 5.246990 5.290757 4.308391 38 H 1.085048 2.130553 3.388780 3.877002 3.408394 39 H 2.147309 1.084344 2.158879 3.412447 3.876093 40 H 3.876613 3.412260 2.159188 1.084606 2.147423 41 H 3.397223 3.876093 3.398610 2.145874 1.084406 42 H 8.145598 9.299481 9.439844 8.449156 7.165581 43 H 7.553749 8.811638 9.209625 8.435283 7.114184 31 32 33 34 35 31 C 0.000000 32 H 15.228115 0.000000 33 H 12.808406 4.164136 0.000000 34 H 12.216486 4.935174 3.589761 0.000000 35 H 13.919401 5.386621 6.996916 4.274237 0.000000 36 H 8.643663 6.717003 5.448323 4.528301 5.949218 37 H 6.572164 10.621521 7.176785 7.186554 10.484545 38 H 4.577371 12.383870 9.172727 9.049488 11.911329 39 H 2.671273 14.521899 11.522222 11.255474 13.715328 40 H 2.673236 13.233802 11.363236 10.509567 11.666121 41 H 4.593563 10.819426 8.944519 8.074362 9.456500 42 H 10.759795 4.605697 3.834701 4.499763 6.087029 43 H 10.581420 5.162516 2.768052 4.406564 7.144854 36 37 38 39 40 36 H 0.000000 37 H 5.541056 0.000000 38 H 6.601265 2.178673 0.000000 39 H 8.330650 4.630428 2.454524 0.000000 40 H 6.568028 6.318441 4.961553 4.306502 0.000000 41 H 4.132260 4.798635 4.301444 4.960432 2.480024 42 H 2.718347 6.914631 8.294028 10.217188 8.813616 43 H 3.393089 5.857572 7.480508 9.613724 8.997323 41 42 43 41 H 0.000000 42 H 6.461509 0.000000 43 H 6.643140 1.781815 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): 0.3450225 0.0570252 0.0542936 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 2809.4519647887 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-23567.chk" B after Tr= -0.000023 0.000013 -0.000007 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 3.11D-15 for 2897. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3325 225. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 495. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3394 688. Error on total polarization charges = 0.00968 SCF Done: E(RM06L) = -1754.61722688 A.U. after 4 cycles NFock= 4 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 -0.000001484 0.000000216 0.000000221 2 9 0.000001994 0.000000010 -0.000000670 3 9 0.000001983 -0.000000820 -0.000000362 4 8 -0.000000154 -0.000000732 0.000000480 5 1 -0.000000354 -0.000000105 0.000000211 6 7 0.000001056 -0.000002606 0.000001099 7 7 0.000002285 -0.000002310 0.000000954 8 7 0.000000649 -0.000002101 0.000000780 9 7 -0.000000601 0.000000708 -0.000000486 10 7 -0.000002522 0.000002852 -0.000001098 11 6 0.000001754 -0.000002356 0.000001095 12 6 0.000000917 -0.000001870 0.000001460 13 6 0.000000496 -0.000001559 0.000000927 14 6 0.000000466 -0.000000135 0.000000160 15 6 0.000001292 -0.000000672 -0.000000285 16 6 0.000001368 -0.000000131 -0.000000100 17 6 0.000002152 -0.000000091 -0.000000589 18 6 0.000002852 -0.000000087 -0.000000765 19 6 0.000002674 -0.000000931 -0.000000851 20 6 0.000002160 -0.000000317 -0.000000402 21 6 0.000000348 -0.000000261 -0.000000173 22 6 -0.000000391 0.000000259 0.000000111 23 6 -0.000001971 0.000000534 0.000000269 24 6 -0.000001461 0.000000803 0.000000304 25 6 -0.000001670 0.000001373 -0.000000257 26 6 -0.000002550 0.000001541 -0.000000004 27 6 -0.000002763 0.000002055 -0.000000335 28 6 -0.000002100 0.000002087 -0.000000749 29 6 -0.000001276 0.000001767 -0.000000718 30 6 -0.000001055 0.000001437 -0.000000602 31 6 -0.000002353 0.000002545 -0.000000826 32 1 0.000002509 -0.000002811 0.000000921 33 1 -0.000000063 -0.000001961 0.000001365 34 1 0.000000688 -0.000000257 -0.000000128 35 1 0.000003327 -0.000000059 -0.000001173 36 1 0.000000735 -0.000000175 -0.000000161 37 1 -0.000002686 0.000000690 0.000000559 38 1 -0.000003017 0.000001322 0.000000099 39 1 -0.000003415 0.000002107 -0.000000202 40 1 -0.000000768 0.000001998 -0.000001083 41 1 -0.000000375 0.000001271 -0.000000745 42 1 0.000001130 -0.000001605 0.000000714 43 1 0.000000192 -0.000001622 0.000001033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003415 RMS 0.000001410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000388 RMS 0.000000073 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= 2.73D-12 DEPred=-1.25D-11 R=-2.18D-01 Trust test=-2.18D-01 RLast= 5.94D-05 DXMaxT set to 1.90D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00242 0.00581 0.00730 0.00957 0.01145 Eigenvalues --- 0.01251 0.01525 0.01583 0.01640 0.01793 Eigenvalues --- 0.01805 0.01827 0.01979 0.02041 0.02049 Eigenvalues --- 0.02069 0.02120 0.02127 0.02142 0.02170 Eigenvalues --- 0.02172 0.02191 0.02206 0.02212 0.02229 Eigenvalues --- 0.02241 0.02271 0.02314 0.02407 0.02434 Eigenvalues --- 0.02460 0.02469 0.03576 0.04605 0.05230 Eigenvalues --- 0.05526 0.05969 0.06592 0.07042 0.07507 Eigenvalues --- 0.08507 0.08561 0.09238 0.12646 0.13459 Eigenvalues --- 0.15210 0.15624 0.15861 0.15983 0.16000 Eigenvalues --- 0.16005 0.16007 0.16025 0.16036 0.16149 Eigenvalues --- 0.16390 0.17478 0.20354 0.21860 0.22160 Eigenvalues --- 0.22919 0.23100 0.23308 0.23652 0.23944 Eigenvalues --- 0.24039 0.24190 0.24624 0.24953 0.24998 Eigenvalues --- 0.25017 0.25117 0.25724 0.26083 0.26188 Eigenvalues --- 0.26533 0.30512 0.32279 0.33982 0.34199 Eigenvalues --- 0.34265 0.34663 0.34854 0.35029 0.35089 Eigenvalues --- 0.35143 0.35184 0.35279 0.35459 0.35650 Eigenvalues --- 0.35899 0.36251 0.37121 0.37781 0.39604 Eigenvalues --- 0.40417 0.41419 0.41636 0.41839 0.42299 Eigenvalues --- 0.43432 0.43599 0.44643 0.45086 0.45368 Eigenvalues --- 0.45663 0.46436 0.46667 0.46800 0.48682 Eigenvalues --- 0.48890 0.50861 0.51091 0.51428 0.52148 Eigenvalues --- 0.53107 0.54322 0.54726 0.55166 0.56141 Eigenvalues --- 0.59047 0.65704 1.22495 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-5.04393473D-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= 2.41976666D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000525 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 3.37611 0.00000 0.00000 0.00000 0.00000 3.37611 R2 3.19210 0.00000 0.00000 0.00000 0.00000 3.19211 R3 2.55260 -0.00000 0.00000 -0.00000 -0.00000 2.55260 R4 2.59534 -0.00000 0.00000 -0.00000 -0.00000 2.59534 R5 1.82744 0.00000 0.00000 0.00000 0.00000 1.82744 R6 2.67661 0.00000 0.00000 0.00000 0.00000 2.67661 R7 2.57146 0.00000 0.00000 0.00000 0.00000 2.57146 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.57349 -0.00000 0.00000 -0.00000 -0.00000 2.57349 R10 2.50387 -0.00000 0.00000 -0.00000 -0.00000 2.50387 R11 2.55155 -0.00000 0.00000 -0.00000 -0.00000 2.55155 R12 2.72704 0.00000 0.00000 0.00000 0.00000 2.72704 R13 2.54021 -0.00000 0.00000 -0.00000 -0.00000 2.54021 R14 2.53741 0.00000 0.00000 0.00000 0.00000 2.53741 R15 2.20883 -0.00000 0.00000 -0.00000 -0.00000 2.20883 R16 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R17 2.04128 0.00000 0.00000 0.00000 0.00000 2.04128 R18 2.93074 -0.00000 0.00000 -0.00000 -0.00000 2.93074 R19 2.05664 -0.00000 0.00000 -0.00000 -0.00000 2.05664 R20 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R21 2.94909 -0.00000 0.00000 -0.00000 -0.00000 2.94909 R22 2.79108 -0.00000 0.00000 -0.00000 -0.00000 2.79108 R23 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R24 2.63511 -0.00000 0.00000 -0.00000 -0.00000 2.63511 R25 2.62340 -0.00000 0.00000 -0.00000 -0.00000 2.62340 R26 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R27 2.63850 -0.00000 0.00000 -0.00000 -0.00000 2.63850 R28 2.60814 -0.00000 0.00000 -0.00000 -0.00000 2.60814 R29 2.05819 -0.00000 0.00000 -0.00000 -0.00000 2.05819 R30 2.58760 -0.00000 0.00000 -0.00000 -0.00000 2.58760 R31 2.60796 0.00000 0.00000 0.00000 0.00000 2.60796 R32 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R33 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R34 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R35 2.76899 0.00000 0.00000 0.00000 0.00000 2.76899 R36 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R37 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R38 2.61657 -0.00000 0.00000 -0.00000 -0.00000 2.61657 R39 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 R40 2.65208 -0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R42 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R43 2.69217 0.00000 0.00000 -0.00000 -0.00000 2.69217 R44 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R45 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.54884 0.00000 0.00000 0.00000 0.00000 1.54884 A2 1.89608 0.00000 0.00000 0.00000 0.00000 1.89608 A3 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A4 1.77504 0.00000 0.00000 0.00000 0.00000 1.77504 A5 1.91580 0.00000 0.00000 -0.00000 -0.00000 1.91580 A6 2.10579 -0.00000 0.00000 -0.00000 -0.00000 2.10579 A7 2.25385 0.00000 0.00000 0.00000 0.00000 2.25385 A8 1.95273 0.00000 0.00000 0.00000 0.00000 1.95273 A9 2.02160 -0.00000 0.00000 -0.00000 -0.00000 2.02160 A10 2.14702 -0.00000 0.00000 -0.00000 -0.00000 2.14702 A11 2.11452 0.00000 0.00000 0.00000 0.00000 2.11452 A12 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A13 2.21871 -0.00000 0.00000 -0.00000 -0.00000 2.21871 A14 2.13494 -0.00000 0.00000 -0.00000 -0.00000 2.13494 A15 1.94375 0.00000 0.00000 0.00000 0.00000 1.94375 A16 1.88171 0.00000 0.00000 0.00000 0.00000 1.88171 A17 1.91145 -0.00000 0.00000 -0.00000 -0.00000 1.91145 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.88666 0.00000 0.00000 0.00000 0.00000 1.88666 A20 1.91214 -0.00000 0.00000 -0.00000 -0.00000 1.91214 A21 1.81921 0.00000 0.00000 -0.00000 -0.00000 1.81921 A22 1.94300 0.00000 0.00000 0.00000 0.00000 1.94300 A23 1.95895 -0.00000 0.00000 -0.00000 -0.00000 1.95895 A24 1.89902 -0.00000 0.00000 0.00000 0.00000 1.89902 A25 1.93123 -0.00000 0.00000 0.00000 0.00000 1.93123 A26 1.91023 0.00000 0.00000 0.00000 0.00000 1.91023 A27 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A28 2.12179 -0.00000 0.00000 -0.00000 -0.00000 2.12179 A29 2.06522 -0.00000 0.00000 -0.00000 -0.00000 2.06522 A30 2.07759 0.00000 0.00000 0.00000 0.00000 2.07759 A31 2.12486 0.00000 0.00000 -0.00000 -0.00000 2.12486 A32 2.07938 -0.00000 0.00000 -0.00000 -0.00000 2.07938 A33 2.06663 -0.00000 0.00000 0.00000 0.00000 2.06663 A34 2.08696 -0.00000 0.00000 -0.00000 -0.00000 2.08696 A35 2.12896 0.00000 0.00000 -0.00000 -0.00000 2.12896 A36 2.06270 -0.00000 0.00000 -0.00000 -0.00000 2.06270 A37 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A38 2.14955 0.00000 0.00000 0.00000 0.00000 2.14955 A39 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A40 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 A41 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A42 2.12979 -0.00000 0.00000 -0.00000 -0.00000 2.12979 A43 2.23316 -0.00000 0.00000 -0.00000 -0.00000 2.23316 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.00699 -0.00000 0.00000 -0.00000 -0.00000 2.00699 A46 1.96746 0.00000 0.00000 -0.00000 -0.00000 1.96746 A47 2.18601 -0.00000 0.00000 -0.00000 -0.00000 2.18601 A48 2.12825 0.00000 0.00000 0.00000 0.00000 2.12826 A49 1.95263 -0.00000 0.00000 -0.00000 -0.00000 1.95263 A50 2.09828 0.00000 0.00000 0.00000 0.00000 2.09828 A51 2.23223 0.00000 0.00000 0.00000 0.00000 2.23223 A52 2.00294 -0.00000 0.00000 -0.00000 -0.00000 2.00294 A53 2.09902 0.00000 0.00000 -0.00000 -0.00000 2.09902 A54 2.18122 0.00000 0.00000 0.00000 0.00000 2.18122 A55 2.11979 -0.00000 0.00000 -0.00000 -0.00000 2.11979 A56 2.08573 0.00000 0.00000 0.00000 0.00000 2.08573 A57 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A58 2.10708 -0.00000 0.00000 -0.00000 -0.00000 2.10708 A59 2.10372 -0.00000 0.00000 -0.00000 -0.00000 2.10372 A60 2.07238 0.00000 0.00000 0.00000 0.00000 2.07238 A61 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A62 2.10076 -0.00000 0.00000 -0.00000 -0.00000 2.10076 A63 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A64 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A65 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A66 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A67 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A68 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A69 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A70 2.10737 -0.00000 0.00000 -0.00000 -0.00000 2.10737 A71 2.07634 0.00000 0.00000 -0.00000 -0.00000 2.07634 A72 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A74 3.14176 -0.00000 0.00000 0.00000 0.00000 3.14176 D1 -0.01462 -0.00000 0.00000 -0.00000 -0.00000 -0.01462 D2 3.06957 -0.00000 0.00000 -0.00000 -0.00000 3.06957 D3 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D4 3.13752 0.00000 0.00000 0.00000 0.00000 3.13752 D5 -2.98218 -0.00000 0.00000 -0.00000 -0.00000 -2.98218 D6 -0.93783 -0.00000 0.00000 -0.00000 -0.00000 -0.93784 D7 1.21029 0.00000 0.00000 -0.00000 -0.00000 1.21029 D8 0.00321 0.00000 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0.02002 D27 -3.06634 0.00000 0.00000 0.00000 0.00000 -3.06634 D28 -0.01622 -0.00000 0.00000 -0.00000 -0.00000 -0.01623 D29 3.13139 -0.00000 0.00000 -0.00000 -0.00000 3.13139 D30 1.18762 0.00000 0.00000 0.00001 0.00001 1.18763 D31 -0.88694 0.00000 0.00000 0.00000 0.00000 -0.88694 D32 -2.98623 -0.00000 0.00000 0.00000 0.00000 -2.98623 D33 -3.00492 0.00000 0.00000 0.00001 0.00001 -3.00492 D34 1.20370 0.00000 0.00000 0.00001 0.00001 1.20370 D35 -0.89559 -0.00000 0.00000 0.00000 0.00000 -0.89558 D36 -0.91291 0.00000 0.00000 0.00001 0.00001 -0.91290 D37 -2.98747 0.00000 0.00000 0.00001 0.00001 -2.98747 D38 1.19643 -0.00000 0.00000 0.00000 0.00000 1.19643 D39 -0.08400 -0.00000 0.00000 0.00000 0.00000 -0.08400 D40 -3.10303 -0.00000 0.00000 0.00000 0.00000 -3.10303 D41 1.91120 -0.00000 0.00000 0.00000 0.00000 1.91120 D42 -1.10783 -0.00000 0.00000 -0.00000 -0.00000 -1.10783 D43 -2.25977 0.00000 0.00000 0.00000 0.00000 -2.25977 D44 1.00439 0.00000 0.00000 0.00000 0.00000 1.00439 D45 0.20842 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0.06283 D82 -3.08171 -0.00000 0.00000 -0.00001 -0.00001 -3.08172 D83 3.14029 0.00000 0.00000 0.00000 0.00000 3.14029 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 -3.13428 -0.00000 0.00000 -0.00000 -0.00000 -3.13428 D87 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D88 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 D89 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D90 3.14022 -0.00000 0.00000 0.00000 0.00000 3.14022 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D93 3.13538 0.00000 0.00000 0.00000 0.00000 3.13538 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 -3.14049 0.00000 0.00000 -0.00000 -0.00000 -3.14049 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 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D100 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D101 3.14040 -0.00000 0.00000 0.00000 0.00000 3.14040 D102 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D103 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 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 0.000025 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.247510D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175959 5.357287 7.775220 2 9 0 0.039397 7.367730 1.070641 3 9 0 2.829277 10.167660 4.825035 4 8 0 2.569321 5.935557 5.052302 5 1 0 1.619748 5.752631 5.048037 6 7 0 4.945932 6.168575 1.651666 7 7 0 4.798790 8.215015 2.635923 8 7 0 4.641413 7.222430 3.554943 9 7 0 1.773147 7.738234 8.786738 10 7 0 0.082693 9.097377 16.079636 11 6 0 4.981361 7.522591 1.521107 12 6 0 4.720378 6.019795 2.946234 13 6 0 4.279768 7.531726 4.917310 14 6 0 2.760212 7.335114 5.157146 15 6 0 1.972730 8.099985 4.047961 16 6 0 1.291155 7.382838 3.062878 17 6 0 0.697455 8.074005 2.015484 18 6 0 0.724648 9.467918 1.939763 19 6 0 1.427003 10.159635 2.905725 20 6 0 2.046301 9.487049 3.925078 21 6 0 2.370749 7.854588 6.483765 22 6 0 2.086710 7.135439 7.626892 23 6 0 1.806372 5.512883 9.416121 24 6 0 1.626387 6.854086 9.786584 25 6 0 1.295657 7.315178 11.137539 26 6 0 1.202038 6.420518 12.213953 27 6 0 0.889997 6.872949 13.484831 28 6 0 0.665096 8.241128 13.701845 29 6 0 0.757448 9.145122 12.631451 30 6 0 1.070088 8.681431 11.365650 31 6 0 0.345091 8.711461 15.007975 32 1 0 5.156244 8.019079 0.576455 33 1 0 4.611193 5.090759 3.486419 34 1 0 1.257475 6.300168 3.066627 35 1 0 0.163135 9.958255 1.145712 36 1 0 2.317813 8.932536 6.595340 37 1 0 1.725751 4.634262 10.041731 38 1 0 1.378338 5.360112 12.066345 39 1 0 0.820449 6.176377 14.312934 40 1 0 0.583400 10.202045 12.801720 41 1 0 1.144037 9.372113 10.532927 42 1 0 4.565404 8.563791 5.111501 43 1 0 4.819440 6.868565 5.597854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318344 0.000000 3 F 5.680678 5.451469 0.000000 4 O 2.811301 4.930037 4.246166 0.000000 5 H 2.811262 4.574465 4.583140 0.967042 0.000000 6 N 6.769701 5.084255 5.526589 4.155346 4.771986 7 N 6.438807 5.081320 3.533273 4.000668 4.689130 8 N 5.231440 5.231770 3.683932 2.862113 3.676969 9 N 2.618078 7.917153 4.765775 4.222505 4.236039 10 N 9.345232 15.108391 11.634228 11.738080 11.629533 11 C 7.188376 4.964867 4.748031 4.561354 5.183863 12 C 5.498372 5.219805 4.930613 3.011588 3.755377 13 C 4.161953 5.727522 3.010081 2.343418 3.202808 14 C 3.332786 4.909523 2.852786 1.416401 1.953667 15 C 4.632079 3.624694 2.369134 2.459547 2.575814 16 C 5.204988 2.352899 3.636791 2.772389 2.589672 17 C 6.537667 1.350775 4.101418 4.159219 3.928839 18 C 7.283965 2.373969 3.639217 5.056510 4.926046 19 C 6.880078 3.617695 2.377013 4.873964 4.903910 20 C 5.647596 4.082522 1.373392 3.762616 3.922864 21 C 2.818211 5.913894 2.883042 2.402332 2.653967 22 C 1.786558 6.872400 4.194780 2.881171 2.963225 23 C 1.689189 8.729816 6.617503 4.450130 4.378637 24 C 2.566714 8.874122 6.086353 4.913884 4.864882 25 C 3.989167 10.145116 7.094811 6.368334 6.295126 26 C 4.667047 11.243769 8.443049 7.307113 7.209085 27 C 6.045709 12.453130 9.466150 8.649069 8.542081 28 C 6.761962 12.676815 9.337717 9.151848 9.054964 29 C 6.320035 11.718662 8.141142 8.427793 8.352288 30 C 5.016381 10.429542 6.934209 7.045984 6.985143 31 C 8.180177 14.005297 10.582247 10.572051 10.468036 32 H 8.233435 5.181756 5.299208 5.573727 6.135033 33 H 4.939152 5.649946 5.544551 2.708304 3.438818 34 H 4.889119 2.570479 4.529907 2.407652 2.087349 35 H 8.316895 2.594565 4.548581 6.101908 5.919217 36 H 3.767578 6.177548 2.218357 3.380252 3.604613 37 H 2.421265 9.528699 7.684412 5.224881 5.118493 38 H 4.364626 11.257389 8.812168 7.137673 7.033420 39 H 6.726813 13.318696 10.487418 9.427399 9.308961 40 H 7.160560 12.080873 8.286896 9.066437 8.999494 41 H 4.978820 9.735124 6.004412 6.624093 6.588701 42 H 4.804843 6.184161 2.380881 3.300828 4.072289 43 H 3.743378 6.602548 3.929634 2.496230 3.433022 6 7 8 9 10 6 N 0.000000 7 N 2.275594 0.000000 8 N 2.196771 1.361834 0.000000 9 N 7.964900 6.871271 5.988713 0.000000 10 N 15.504686 14.274227 13.459766 7.608631 0.000000 11 C 1.360758 1.324989 2.083782 7.945346 15.441103 12 C 1.322466 2.218430 1.350219 6.763925 14.264147 13 C 3.600887 2.437416 1.443085 4.615004 12.027644 14 C 4.292618 3.359552 2.473594 3.782954 11.383122 15 C 4.279311 3.161281 2.852199 4.756753 12.219993 16 C 4.101628 3.630194 3.389998 5.755101 13.184688 17 C 4.670394 4.150394 4.318555 6.864381 14.114729 18 C 5.365436 4.318916 4.795005 7.139483 14.159288 19 C 5.466634 3.901703 4.402396 6.369404 13.284859 20 C 4.958683 3.294873 3.464118 5.173848 12.318315 21 C 5.729170 4.564119 3.759460 2.382090 9.942860 22 C 6.694274 5.781924 4.807790 1.344219 8.905850 23 C 8.400805 7.888420 6.731524 2.312880 7.760290 24 C 8.812843 7.940292 6.932490 1.342740 6.856956 25 C 10.228440 9.239000 8.288452 2.435824 5.391831 26 C 11.209019 10.387276 9.351514 3.715958 4.833427 27 C 12.528789 11.609420 10.620638 4.858061 3.511813 28 C 12.954839 11.812821 10.945705 5.063493 2.593501 29 C 12.122661 10.821651 10.058078 4.218151 3.513909 30 C 10.756305 9.504152 8.711498 2.834555 4.834214 31 C 14.353570 13.158631 12.322643 6.456803 1.168863 32 H 2.150506 2.099421 3.125874 8.884422 16.347852 33 H 2.154079 3.243380 2.132986 6.569399 13.969589 34 H 3.952739 4.048834 3.541194 5.920610 13.361995 35 H 6.123138 5.171935 5.774436 8.118245 14.958933 36 H 6.243909 4.727269 4.191372 2.554455 9.745501 37 H 9.116846 8.781308 7.568231 3.348417 7.686048 38 H 11.038427 10.429901 9.303755 4.070278 5.634922 39 H 13.316432 12.503433 11.464221 5.821157 3.492529 40 H 12.634250 11.183078 10.528460 4.858595 3.495101 41 H 10.178107 8.778313 8.095990 2.472756 5.654017 42 H 4.225200 2.510897 2.056186 4.688881 11.860835 43 H 4.009786 3.253674 2.080962 4.495020 11.716319 11 12 13 14 15 11 C 0.000000 12 C 2.087461 0.000000 13 C 3.467926 2.522938 0.000000 14 C 4.264906 3.234261 1.550880 0.000000 15 C 3.971175 3.618088 2.530042 1.560592 0.000000 16 C 4.001775 3.692027 3.520354 2.558586 1.396149 17 C 4.347449 4.611939 4.641942 3.830269 2.399575 18 C 4.698848 5.372932 5.025287 4.363935 2.805967 19 C 4.637308 5.290202 4.369285 3.850229 2.417577 20 C 4.272323 4.486722 3.129887 2.580404 1.394439 21 C 5.617249 4.626159 2.490457 1.476975 2.480278 22 C 6.768271 5.485383 3.508331 2.567708 3.708381 23 C 8.743610 7.113918 5.516586 4.729610 5.961368 24 C 8.945438 7.553755 5.586543 4.790475 5.882518 25 C 10.300640 8.972413 6.902395 6.157144 7.164947 26 C 11.394507 9.921185 7.996762 7.284430 8.372455 27 C 12.660647 11.245520 9.237259 8.547611 9.577706 28 C 12.942828 11.707382 9.525606 8.844335 9.743065 29 C 11.996407 10.921351 8.632367 7.946851 8.731868 30 C 10.656265 9.554867 7.294173 6.573782 7.396040 31 C 14.310975 13.110064 10.894722 10.235525 11.097072 32 H 1.081412 3.130969 4.455193 5.214547 4.710908 33 H 3.148536 1.080198 2.848792 3.354785 4.041319 34 H 4.213107 3.476320 3.751803 2.774816 2.171163 35 H 5.411902 6.286638 6.087665 5.451356 3.892410 36 H 5.901718 5.250938 2.937230 2.194511 2.702104 37 H 9.567783 7.825188 6.417008 5.676609 6.928024 38 H 11.351657 9.735545 8.015167 7.317598 8.494392 39 H 13.518739 12.018145 10.103544 9.430472 10.507030 40 H 12.400554 11.477648 9.108109 8.449694 9.109182 41 H 9.967883 9.032506 6.689917 5.971635 6.660318 42 H 3.761388 3.344296 1.088327 2.184135 2.840456 43 H 4.132050 2.785913 1.092780 2.156922 3.467322 16 17 18 19 20 16 C 0.000000 17 C 1.388245 0.000000 18 C 2.435134 1.396232 0.000000 19 C 2.784556 2.382146 1.380166 0.000000 20 C 2.396109 2.731780 2.385080 1.369300 0.000000 21 C 3.618085 4.776357 5.095139 4.359618 3.052388 22 C 4.639433 5.856521 6.295960 5.645387 4.385788 23 C 6.642731 7.909391 8.526920 8.007589 6.782560 24 C 6.752791 7.920929 8.319727 7.636271 6.439416 25 C 8.074945 9.173088 9.463584 8.710393 7.569681 26 C 9.201966 10.343954 10.727233 10.033679 8.878166 27 C 10.442127 11.533669 11.834264 11.090905 9.977948 28 C 10.691877 11.687600 11.826037 10.991696 9.952146 29 C 9.744130 10.670035 10.696610 9.801392 8.807893 30 C 8.406618 9.377282 9.464948 8.595511 7.547458 31 C 12.055937 13.012890 13.095589 12.236510 11.239495 32 H 4.639613 4.685575 4.857652 4.890267 4.799996 33 H 4.056558 5.136219 6.054493 6.014131 5.108665 34 H 1.083201 2.136591 3.404169 3.866538 3.393434 35 H 3.403047 2.142989 1.089149 2.176135 3.390166 36 H 3.991726 4.933327 4.949668 3.989057 2.740712 37 H 7.513184 8.792603 9.487272 9.030038 7.814457 38 H 9.228295 10.433054 10.947559 10.341893 9.151940 39 H 11.324348 12.443608 12.803858 12.097878 10.971363 40 H 10.163360 10.994746 10.887654 9.931978 9.024748 41 H 7.731785 8.627361 8.603926 7.672970 6.670155 42 H 4.038837 4.978577 5.062487 4.154723 2.933579 43 H 4.374857 5.592604 6.074997 5.439424 4.164726 21 22 23 24 25 21 C 0.000000 22 C 1.380071 0.000000 23 C 3.794841 2.431587 0.000000 24 C 3.530396 2.226056 1.403019 0.000000 25 C 4.806703 3.603153 2.544086 1.465287 0.000000 26 C 6.021420 4.725979 3.002813 2.502033 1.402800 27 C 7.222962 5.984687 4.386790 3.770896 2.422790 28 C 7.426934 6.336291 5.207040 4.263477 2.798332 29 C 6.485543 5.554401 4.963038 3.754619 2.422837 30 C 5.119394 4.171561 3.792424 2.478328 1.403412 31 C 8.803390 7.745803 6.605685 5.688100 4.222968 32 H 6.533173 7.740253 9.779691 9.931948 11.266592 33 H 4.652142 5.262817 6.573171 7.191000 8.630206 34 H 3.915665 4.709706 6.421618 6.752833 8.134576 35 H 6.147665 7.326263 9.532115 9.297400 10.397358 36 H 1.084999 2.084962 4.462331 3.870667 4.928713 37 H 4.842071 3.495372 1.081602 2.236648 2.927984 38 H 6.194553 4.833458 2.688910 2.736931 2.166056 39 H 8.155716 6.872144 5.038952 4.647221 3.406732 40 H 6.972928 6.200230 5.911529 4.624683 3.407464 41 H 4.494822 3.786342 4.071806 2.670235 2.149308 42 H 2.683763 3.809371 5.953995 5.780772 6.968745 43 H 2.784451 3.414093 5.049318 5.266997 6.580624 26 27 28 29 30 26 C 0.000000 27 C 1.384629 0.000000 28 C 2.411794 1.403421 0.000000 29 C 2.792030 2.430760 1.404093 0.000000 30 C 2.418421 2.791769 2.411575 1.383837 0.000000 31 C 3.713400 2.448880 1.424637 2.450707 3.713900 32 H 12.394454 13.643337 13.874277 12.881782 11.556042 33 H 9.463638 10.816273 11.395238 10.720113 9.354926 34 H 9.148286 10.440407 10.827101 9.991479 8.635932 35 H 11.666227 12.739753 12.682940 11.529813 10.339244 36 H 6.254917 7.331142 7.328842 6.238154 4.937178 37 H 2.860688 4.191079 5.246991 5.290758 4.308392 38 H 1.085048 2.130553 3.388780 3.877002 3.408395 39 H 2.147309 1.084344 2.158879 3.412447 3.876093 40 H 3.876613 3.412260 2.159188 1.084606 2.147423 41 H 3.397223 3.876093 3.398610 2.145875 1.084406 42 H 8.145592 9.299474 9.439837 8.449149 7.165574 43 H 7.553748 8.811637 9.209624 8.435281 7.114182 31 32 33 34 35 31 C 0.000000 32 H 15.228110 0.000000 33 H 12.808410 4.164136 0.000000 34 H 12.216488 4.935180 3.589751 0.000000 35 H 13.919408 5.386612 6.996903 4.274236 0.000000 36 H 8.643664 6.716999 5.448324 4.528299 5.949217 37 H 6.572165 10.621521 7.176788 7.186558 10.484552 38 H 4.577371 12.383870 9.172733 9.049489 11.911333 39 H 2.671273 14.521897 11.522228 11.255476 13.715334 40 H 2.673236 13.233795 11.363239 10.509570 11.666129 41 H 4.593563 10.819420 8.944521 8.074365 9.456508 42 H 10.759788 4.605697 3.834702 4.499766 6.087034 43 H 10.581419 5.162516 2.768054 4.406561 7.144854 36 37 38 39 40 36 H 0.000000 37 H 5.541056 0.000000 38 H 6.601266 2.178673 0.000000 39 H 8.330651 4.630428 2.454524 0.000000 40 H 6.568028 6.318442 4.961553 4.306502 0.000000 41 H 4.132260 4.798636 4.301444 4.960432 2.480024 42 H 2.718348 6.914622 8.294022 10.217181 8.813609 43 H 3.393095 5.857565 7.480507 9.613723 8.997322 41 42 43 41 H 0.000000 42 H 6.461502 0.000000 43 H 6.643139 1.781815 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): 0.3450228 0.0570252 0.0542936 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 2809.4520486465 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-23567.chk" B after Tr= 0.000005 -0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2114. Iteration 1 A*A^-1 deviation from orthogonality is 1.57D-15 for 1709 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2114. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2809 1279. Error on total polarization charges = 0.00968 SCF Done: E(RM06L) = -1754.61722688 A.U. after 5 cycles NFock= 5 Conv=0.43D-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 -0.000001346 0.000000141 0.000000635 2 9 0.000001951 -0.000000125 -0.000000804 3 9 0.000002017 -0.000000847 -0.000000347 4 8 -0.000000096 -0.000000743 0.000000354 5 1 -0.000000371 -0.000000043 0.000000147 6 7 0.000001029 -0.000002393 0.000001232 7 7 0.000001186 -0.000002073 0.000000588 8 7 0.000001522 -0.000001966 0.000000957 9 7 -0.000000524 0.000000370 -0.000000043 10 7 -0.000002532 0.000002856 -0.000001082 11 6 0.000002453 -0.000002596 0.000001209 12 6 0.000000298 -0.000002154 0.000001162 13 6 0.000000657 -0.000001539 0.000000989 14 6 0.000000449 -0.000000547 0.000000112 15 6 0.000001536 -0.000000581 0.000000074 16 6 0.000001277 -0.000000431 -0.000000328 17 6 0.000001950 -0.000000121 -0.000000650 18 6 0.000002692 -0.000000466 -0.000001000 19 6 0.000002831 0.000000141 -0.000000732 20 6 0.000002258 -0.000000480 -0.000000217 21 6 0.000000264 -0.000000204 0.000000176 22 6 -0.000000631 0.000000195 0.000000221 23 6 -0.000002120 0.000000709 0.000000108 24 6 -0.000001350 0.000000985 -0.000000142 25 6 -0.000001645 0.000001287 -0.000000405 26 6 -0.000002528 0.000001537 -0.000000136 27 6 -0.000002752 0.000001927 -0.000000348 28 6 -0.000002107 0.000002070 -0.000000752 29 6 -0.000001255 0.000001850 -0.000000813 30 6 -0.000001014 0.000001357 -0.000000652 31 6 -0.000002359 0.000002578 -0.000000741 32 1 0.000002527 -0.000002807 0.000001014 33 1 -0.000000076 -0.000001976 0.000001394 34 1 0.000000697 -0.000000343 -0.000000106 35 1 0.000003317 -0.000000028 -0.000001228 36 1 0.000000780 -0.000000107 -0.000000197 37 1 -0.000002663 0.000000937 0.000000345 38 1 -0.000003029 0.000001440 0.000000155 39 1 -0.000003412 0.000002127 -0.000000191 40 1 -0.000000781 0.000001986 -0.000001077 41 1 -0.000000390 0.000001238 -0.000000693 42 1 0.000001153 -0.000001520 0.000000646 43 1 0.000000135 -0.000001641 0.000001165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003412 RMS 0.000001410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000078 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= -5.00D-12 DEPred=-6.25D-12 R= 8.01D-01 Trust test= 8.01D-01 RLast= 3.03D-05 DXMaxT set to 1.90D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00242 0.00565 0.00725 0.00957 0.01138 Eigenvalues --- 0.01244 0.01524 0.01581 0.01664 0.01794 Eigenvalues --- 0.01805 0.01827 0.01976 0.02041 0.02048 Eigenvalues --- 0.02060 0.02120 0.02127 0.02141 0.02170 Eigenvalues --- 0.02172 0.02189 0.02206 0.02211 0.02238 Eigenvalues --- 0.02244 0.02280 0.02302 0.02404 0.02437 Eigenvalues --- 0.02460 0.02471 0.03585 0.04605 0.05229 Eigenvalues --- 0.05527 0.05957 0.06596 0.07048 0.07519 Eigenvalues --- 0.08501 0.08558 0.09229 0.12656 0.13407 Eigenvalues --- 0.15224 0.15610 0.15858 0.15982 0.16000 Eigenvalues --- 0.16005 0.16006 0.16030 0.16036 0.16143 Eigenvalues --- 0.16431 0.17482 0.20367 0.21766 0.22137 Eigenvalues --- 0.22908 0.23083 0.23371 0.23653 0.23925 Eigenvalues --- 0.24040 0.24212 0.24628 0.24954 0.24998 Eigenvalues --- 0.25013 0.25117 0.25753 0.26085 0.26227 Eigenvalues --- 0.26524 0.30655 0.32236 0.33960 0.34199 Eigenvalues --- 0.34261 0.34658 0.34853 0.35032 0.35091 Eigenvalues --- 0.35143 0.35186 0.35279 0.35471 0.35650 Eigenvalues --- 0.35882 0.36269 0.37185 0.37694 0.39640 Eigenvalues --- 0.40411 0.41407 0.41611 0.41885 0.42300 Eigenvalues --- 0.43384 0.43709 0.44564 0.45117 0.45356 Eigenvalues --- 0.45667 0.46437 0.46665 0.46766 0.48786 Eigenvalues --- 0.48849 0.50867 0.51139 0.51561 0.52216 Eigenvalues --- 0.53103 0.54277 0.54677 0.55124 0.56090 Eigenvalues --- 0.59098 0.65705 1.22497 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-8.00917545D-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= 2.42119915D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000564 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 3.37611 -0.00000 0.00000 0.00000 0.00000 3.37611 R2 3.19211 -0.00000 0.00000 -0.00000 -0.00000 3.19210 R3 2.55260 0.00000 0.00000 0.00000 0.00000 2.55260 R4 2.59534 -0.00000 0.00000 0.00000 0.00000 2.59534 R5 1.82744 0.00000 0.00000 0.00000 0.00000 1.82744 R6 2.67661 0.00000 0.00000 0.00000 0.00000 2.67661 R7 2.57146 -0.00000 0.00000 -0.00000 -0.00000 2.57146 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.57349 0.00000 0.00000 0.00000 0.00000 2.57349 R10 2.50387 -0.00000 0.00000 0.00000 0.00000 2.50387 R11 2.55155 0.00000 0.00000 0.00000 0.00000 2.55155 R12 2.72704 0.00000 0.00000 0.00000 0.00000 2.72704 R13 2.54021 -0.00000 0.00000 -0.00000 -0.00000 2.54021 R14 2.53741 -0.00000 0.00000 -0.00000 -0.00000 2.53741 R15 2.20883 -0.00000 0.00000 -0.00000 -0.00000 2.20883 R16 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R17 2.04128 0.00000 0.00000 0.00000 0.00000 2.04128 R18 2.93074 -0.00000 0.00000 -0.00000 -0.00000 2.93074 R19 2.05664 0.00000 0.00000 0.00000 0.00000 2.05664 R20 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R21 2.94909 -0.00000 0.00000 -0.00000 -0.00000 2.94909 R22 2.79108 0.00000 0.00000 0.00000 0.00000 2.79108 R23 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R24 2.63511 0.00000 0.00000 0.00000 0.00000 2.63511 R25 2.62340 0.00000 0.00000 0.00000 0.00000 2.62340 R26 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R27 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R28 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R29 2.05819 0.00000 0.00000 0.00000 0.00000 2.05819 R30 2.58760 0.00000 0.00000 0.00000 0.00000 2.58760 R31 2.60796 -0.00000 0.00000 -0.00000 -0.00000 2.60796 R32 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R33 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R34 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R35 2.76899 -0.00000 0.00000 -0.00000 -0.00000 2.76899 R36 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R37 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R38 2.61657 -0.00000 0.00000 0.00000 0.00000 2.61657 R39 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 R40 2.65208 0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R42 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R43 2.69217 0.00000 0.00000 0.00000 0.00000 2.69217 R44 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R45 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.54884 -0.00000 0.00000 -0.00000 -0.00000 1.54884 A2 1.89608 -0.00000 0.00000 -0.00000 -0.00000 1.89608 A3 1.78269 0.00000 0.00000 -0.00000 -0.00000 1.78269 A4 1.77504 -0.00000 0.00000 -0.00000 -0.00000 1.77504 A5 1.91580 0.00000 0.00000 -0.00000 -0.00000 1.91580 A6 2.10579 0.00000 0.00000 -0.00000 -0.00000 2.10579 A7 2.25385 -0.00000 0.00000 -0.00000 -0.00000 2.25385 A8 1.95273 -0.00000 0.00000 -0.00000 -0.00000 1.95273 A9 2.02160 0.00000 0.00000 0.00000 0.00000 2.02160 A10 2.14702 -0.00000 0.00000 -0.00000 -0.00000 2.14702 A11 2.11452 -0.00000 0.00000 -0.00000 -0.00000 2.11452 A12 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A13 2.21871 0.00000 0.00000 0.00000 0.00000 2.21871 A14 2.13494 0.00000 0.00000 -0.00000 -0.00000 2.13494 A15 1.94375 -0.00000 0.00000 -0.00000 -0.00000 1.94375 A16 1.88171 0.00000 0.00000 -0.00000 -0.00000 1.88171 A17 1.91145 0.00000 0.00000 0.00000 0.00000 1.91145 A18 1.92813 0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.88666 0.00000 0.00000 0.00000 0.00000 1.88666 A20 1.91214 -0.00000 0.00000 0.00000 0.00000 1.91214 A21 1.81921 0.00000 0.00000 0.00000 0.00000 1.81921 A22 1.94300 -0.00000 0.00000 0.00000 0.00000 1.94300 A23 1.95895 0.00000 0.00000 0.00000 0.00000 1.95895 A24 1.89902 -0.00000 0.00000 -0.00000 -0.00000 1.89902 A25 1.93123 -0.00000 0.00000 -0.00000 -0.00000 1.93123 A26 1.91023 0.00000 0.00000 0.00000 0.00000 1.91023 A27 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A28 2.12179 -0.00000 0.00000 -0.00000 -0.00000 2.12179 A29 2.06522 0.00000 0.00000 -0.00000 -0.00000 2.06522 A30 2.07759 -0.00000 0.00000 -0.00000 -0.00000 2.07759 A31 2.12486 0.00000 0.00000 0.00000 0.00000 2.12486 A32 2.07938 -0.00000 0.00000 0.00000 0.00000 2.07938 A33 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 A34 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A35 2.12896 0.00000 0.00000 0.00000 0.00000 2.12896 A36 2.06270 0.00000 0.00000 0.00000 0.00000 2.06270 A37 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A38 2.14955 -0.00000 0.00000 -0.00000 -0.00000 2.14955 A39 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A40 2.05475 -0.00000 0.00000 -0.00000 -0.00000 2.05475 A41 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A42 2.12979 0.00000 0.00000 0.00000 0.00000 2.12979 A43 2.23316 0.00000 0.00000 0.00000 0.00000 2.23316 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.00699 -0.00000 0.00000 -0.00000 -0.00000 2.00699 A46 1.96746 0.00000 0.00000 0.00000 0.00000 1.96746 A47 2.18601 0.00000 0.00000 0.00000 0.00000 2.18601 A48 2.12826 -0.00000 0.00000 -0.00000 -0.00000 2.12825 A49 1.95263 0.00000 0.00000 0.00000 0.00000 1.95263 A50 2.09828 -0.00000 0.00000 -0.00000 -0.00000 2.09828 A51 2.23223 -0.00000 0.00000 -0.00000 -0.00000 2.23223 A52 2.00294 0.00000 0.00000 -0.00000 -0.00000 2.00294 A53 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A54 2.18122 -0.00000 0.00000 -0.00000 -0.00000 2.18122 A55 2.11979 -0.00000 0.00000 -0.00000 -0.00000 2.11979 A56 2.08573 0.00000 0.00000 0.00000 0.00000 2.08573 A57 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A58 2.10708 0.00000 0.00000 0.00000 0.00000 2.10708 A59 2.10372 -0.00000 0.00000 0.00000 0.00000 2.10372 A60 2.07238 -0.00000 0.00000 -0.00000 -0.00000 2.07238 A61 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A62 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A63 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A64 2.09352 -0.00000 0.00000 0.00000 0.00000 2.09352 A65 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A66 2.09572 0.00000 0.00000 -0.00000 -0.00000 2.09572 A67 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A68 2.09112 -0.00000 0.00000 0.00000 0.00000 2.09112 A69 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A70 2.10737 0.00000 0.00000 0.00000 0.00000 2.10737 A71 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A72 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14160 0.00000 0.00000 -0.00000 -0.00000 3.14160 A74 3.14176 -0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 -0.01462 0.00000 0.00000 0.00001 0.00001 -0.01462 D2 3.06957 0.00000 0.00000 0.00000 0.00000 3.06957 D3 0.00536 -0.00000 0.00000 -0.00001 -0.00001 0.00535 D4 3.13752 -0.00000 0.00000 -0.00000 -0.00000 3.13752 D5 -2.98218 0.00000 0.00000 0.00000 0.00000 -2.98218 D6 -0.93784 -0.00000 0.00000 0.00000 0.00000 -0.93784 D7 1.21029 0.00000 0.00000 0.00000 0.00000 1.21029 D8 0.00322 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.14138 D101 3.14040 -0.00000 0.00000 -0.00000 -0.00000 3.14040 D102 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D103 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 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 0.000026 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.103937D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175967 5.357288 7.775221 2 9 0 0.039398 7.367735 1.070637 3 9 0 2.829274 10.167661 4.825038 4 8 0 2.569319 5.935558 5.052299 5 1 0 1.619746 5.752632 5.048032 6 7 0 4.945936 6.168566 1.651673 7 7 0 4.798785 8.215010 2.635920 8 7 0 4.641411 7.222428 3.554945 9 7 0 1.773146 7.738234 8.786738 10 7 0 0.082694 9.097375 16.079637 11 6 0 4.981369 7.522581 1.521110 12 6 0 4.720374 6.019791 2.946241 13 6 0 4.279765 7.531730 4.917311 14 6 0 2.760209 7.335115 5.157145 15 6 0 1.972728 8.099987 4.047960 16 6 0 1.291154 7.382841 3.062875 17 6 0 0.697456 8.074010 2.015482 18 6 0 0.724649 9.467922 1.939761 19 6 0 1.427003 10.159640 2.905725 20 6 0 2.046299 9.487051 3.925078 21 6 0 2.370744 7.854589 6.483764 22 6 0 2.086709 7.135439 7.626892 23 6 0 1.806375 5.512883 9.416121 24 6 0 1.626388 6.854086 9.786584 25 6 0 1.295659 7.315178 11.137538 26 6 0 1.202043 6.420517 12.213953 27 6 0 0.890002 6.872948 13.484832 28 6 0 0.665097 8.241127 13.701845 29 6 0 0.757445 9.145120 12.631451 30 6 0 1.070085 8.681430 11.365649 31 6 0 0.345092 8.711459 15.007975 32 1 0 5.156257 8.019065 0.576456 33 1 0 4.611186 5.090757 3.486428 34 1 0 1.257474 6.300171 3.066623 35 1 0 0.163138 9.958260 1.145709 36 1 0 2.317804 8.932536 6.595339 37 1 0 1.725756 4.634262 10.041731 38 1 0 1.378347 5.360113 12.066346 39 1 0 0.820457 6.176376 14.312934 40 1 0 0.583394 10.202043 12.801720 41 1 0 1.144031 9.372112 10.532927 42 1 0 4.565397 8.563797 5.111497 43 1 0 4.819437 6.868573 5.597859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318353 0.000000 3 F 5.680677 5.451469 0.000000 4 O 2.811304 4.930037 4.246165 0.000000 5 H 2.811270 4.574465 4.583139 0.967042 0.000000 6 N 6.769693 5.084263 5.526596 4.155340 4.771980 7 N 6.438802 5.081313 3.533279 4.000663 4.689123 8 N 5.231434 5.231770 3.683935 2.862109 3.676965 9 N 2.618078 7.917156 4.765773 4.222507 4.236043 10 N 9.345232 15.108395 11.634226 11.738082 11.629537 11 C 7.188372 4.964875 4.748042 4.561351 5.183861 12 C 5.498361 5.219806 4.930615 3.011580 3.755369 13 C 4.161949 5.727522 3.010078 2.343419 3.202808 14 C 3.332787 4.909524 2.852785 1.416401 1.953667 15 C 4.632082 3.624694 2.369134 2.459547 2.575814 16 C 5.204994 2.352899 3.636791 2.772389 2.589672 17 C 6.537674 1.350776 4.101418 4.159220 3.928839 18 C 7.283971 2.373969 3.639217 5.056510 4.926046 19 C 6.880082 3.617696 2.377013 4.873965 4.903911 20 C 5.647598 4.082522 1.373393 3.762616 3.922864 21 C 2.818211 5.913895 2.883041 2.402333 2.653968 22 C 1.786558 6.872404 4.194778 2.881173 2.963229 23 C 1.689189 8.729822 6.617501 4.450133 4.378642 24 C 2.566714 8.874126 6.086350 4.913885 4.864887 25 C 3.989167 10.145120 7.094808 6.368336 6.295130 26 C 4.667047 11.243775 8.443047 7.307114 7.209089 27 C 6.045708 12.453135 9.466147 8.649070 8.542085 28 C 6.761962 12.676819 9.337714 9.151850 9.054968 29 C 6.320035 11.718665 8.141139 8.427794 8.352292 30 C 5.016380 10.429545 6.934207 7.045985 6.985147 31 C 8.180177 14.005301 10.582244 10.572053 10.468040 32 H 8.233432 5.181764 5.299222 5.573725 6.135032 33 H 4.939137 5.649948 5.544550 2.708294 3.438807 34 H 4.889127 2.570479 4.529907 2.407653 2.087348 35 H 8.316902 2.594565 4.548581 6.101908 5.919218 36 H 3.767578 6.177546 2.218356 3.380253 3.604613 37 H 2.421265 9.528705 7.684409 5.224883 5.118498 38 H 4.364625 11.257395 8.812165 7.137675 7.033425 39 H 6.726812 13.318702 10.487415 9.427400 9.308965 40 H 7.160560 12.080875 8.286894 9.066438 8.999497 41 H 4.978820 9.735126 6.004410 6.624095 6.588703 42 H 4.804842 6.184155 2.380875 3.300828 4.072289 43 H 3.743371 6.602551 3.929629 2.496234 3.433025 6 7 8 9 10 6 N 0.000000 7 N 2.275594 0.000000 8 N 2.196771 1.361834 0.000000 9 N 7.964898 6.871271 5.988711 0.000000 10 N 15.504682 14.274229 13.459763 7.608631 0.000000 11 C 1.360757 1.324989 2.083782 7.945348 15.441104 12 C 1.322466 2.218430 1.350220 6.763919 14.264140 13 C 3.600887 2.437416 1.443086 4.615002 12.027642 14 C 4.292618 3.359551 2.473594 3.782954 11.383122 15 C 4.279316 3.161279 2.852200 4.756754 12.219994 16 C 4.101633 3.630188 3.389998 5.755104 13.184691 17 C 4.670403 4.150388 4.318556 6.864384 14.114732 18 C 5.365446 4.318913 4.795006 7.139486 14.159290 19 C 5.466645 3.901704 4.402399 6.369406 13.284861 20 C 4.958691 3.294875 3.464120 5.173849 12.318315 21 C 5.729170 4.564120 3.759460 2.382089 9.942860 22 C 6.694271 5.781923 4.807788 1.344219 8.905850 23 C 8.400798 7.888417 6.731520 2.312879 7.760290 24 C 8.812838 7.940291 6.932487 1.342739 6.856956 25 C 10.228435 9.238999 8.288449 2.435823 5.391831 26 C 11.209013 10.387275 9.351510 3.715957 4.833427 27 C 12.528783 11.609419 10.620634 4.858060 3.511813 28 C 12.954834 11.812822 10.945703 5.063493 2.593501 29 C 12.122658 10.821653 10.058076 4.218151 3.513909 30 C 10.756302 9.504153 8.711496 2.834555 4.834214 31 C 14.353567 13.158632 12.322641 6.456803 1.168863 32 H 2.150506 2.099421 3.125874 8.884426 16.347856 33 H 2.154079 3.243380 2.132986 6.569389 13.969578 34 H 3.952741 4.048826 3.541193 5.920613 13.361998 35 H 6.123149 5.171931 5.774437 8.118248 14.958936 36 H 6.243913 4.727273 4.191374 2.554454 9.745501 37 H 9.116837 8.781304 7.568226 3.348417 7.686047 38 H 11.038419 10.429898 9.303749 4.070277 5.634922 39 H 13.316425 12.503431 11.464216 5.821157 3.492529 40 H 12.634249 11.183081 10.528459 4.858595 3.495101 41 H 10.178107 8.778316 8.095989 2.472756 5.654017 42 H 4.225200 2.510897 2.056186 4.688882 11.860836 43 H 4.009787 3.253675 2.080962 4.495014 11.716312 11 12 13 14 15 11 C 0.000000 12 C 2.087461 0.000000 13 C 3.467926 2.522938 0.000000 14 C 4.264909 3.234258 1.550880 0.000000 15 C 3.971183 3.618088 2.530041 1.560592 0.000000 16 C 4.001782 3.692027 3.520354 2.558586 1.396149 17 C 4.347458 4.611941 4.641941 3.830269 2.399575 18 C 4.698860 5.372935 5.025285 4.363935 2.805967 19 C 4.637322 5.290206 4.369283 3.850229 2.417578 20 C 4.272335 4.486725 3.129885 2.580404 1.394439 21 C 5.617253 4.626156 2.490457 1.476975 2.480278 22 C 6.768273 5.485377 3.508329 2.567708 3.708383 23 C 8.743608 7.113909 5.516584 4.729609 5.961370 24 C 8.945437 7.553747 5.586541 4.790475 5.882519 25 C 10.300640 8.972406 6.902392 6.157143 7.164948 26 C 11.394505 9.921176 7.996759 7.284430 8.372456 27 C 12.660646 11.245512 9.237256 8.547610 9.577707 28 C 12.942829 11.707375 9.525603 8.844335 9.743065 29 C 11.996409 10.921345 8.632365 7.946850 8.731869 30 C 10.656267 9.554861 7.294171 6.573782 7.396041 31 C 14.310976 13.110058 10.894720 10.235525 11.097073 32 H 1.081412 3.130969 4.455193 5.214551 4.710917 33 H 3.148536 1.080198 2.848791 3.354780 4.041317 34 H 4.213110 3.476318 3.751803 2.774816 2.171163 35 H 5.411914 6.286641 6.087663 5.451356 3.892410 36 H 5.901725 5.250938 2.937231 2.194511 2.702102 37 H 9.567779 7.825178 6.417006 5.676609 6.928026 38 H 11.351653 9.735535 8.015164 7.317598 8.494393 39 H 13.518736 12.018136 10.103541 9.430472 10.507031 40 H 12.400559 11.477643 9.108108 8.449693 9.109182 41 H 9.967887 9.032502 6.689916 5.971635 6.660318 42 H 3.761388 3.344296 1.088327 2.184135 2.840452 43 H 4.132049 2.785915 1.092780 2.156922 3.467322 16 17 18 19 20 16 C 0.000000 17 C 1.388245 0.000000 18 C 2.435134 1.396233 0.000000 19 C 2.784558 2.382147 1.380167 0.000000 20 C 2.396109 2.731780 2.385080 1.369300 0.000000 21 C 3.618085 4.776357 5.095139 4.359618 3.052388 22 C 4.639436 5.856524 6.295963 5.645390 4.385789 23 C 6.642734 7.909395 8.526923 8.007592 6.782560 24 C 6.752794 7.920932 8.319730 7.636273 6.439417 25 C 8.074948 9.173091 9.463587 8.710394 7.569682 26 C 9.201969 10.343958 10.727237 10.033681 8.878167 27 C 10.442130 11.533673 11.834268 11.090907 9.977948 28 C 10.691879 11.687603 11.826039 10.991697 9.952147 29 C 9.744132 10.670037 10.696612 9.801393 8.807893 30 C 8.406620 9.377284 9.464949 8.595511 7.547458 31 C 12.055939 13.012893 13.095592 12.236512 11.239495 32 H 4.639621 4.685586 4.857667 4.890285 4.800009 33 H 4.056557 5.136221 6.054496 6.014134 5.108665 34 H 1.083201 2.136591 3.404169 3.866540 3.393435 35 H 3.403047 2.142989 1.089149 2.176135 3.390166 36 H 3.991725 4.933325 4.949666 3.989055 2.740711 37 H 7.513188 8.792608 9.487276 9.030041 7.814458 38 H 9.228299 10.433059 10.947563 10.341895 9.151941 39 H 11.324351 12.443612 12.803862 12.097880 10.971363 40 H 10.163361 10.994747 10.887655 9.931978 9.024747 41 H 7.731786 8.627362 8.603927 7.672971 6.670155 42 H 4.038833 4.978571 5.062479 4.154716 2.933572 43 H 4.374859 5.592605 6.074996 5.439422 4.164723 21 22 23 24 25 21 C 0.000000 22 C 1.380070 0.000000 23 C 3.794840 2.431586 0.000000 24 C 3.530396 2.226056 1.403019 0.000000 25 C 4.806702 3.603152 2.544086 1.465286 0.000000 26 C 6.021419 4.725979 3.002812 2.502033 1.402800 27 C 7.222961 5.984686 4.386790 3.770896 2.422790 28 C 7.426933 6.336291 5.207040 4.263476 2.798332 29 C 6.485542 5.554401 4.963038 3.754619 2.422837 30 C 5.119393 4.171561 3.792423 2.478328 1.403412 31 C 8.803389 7.745803 6.605685 5.688100 4.222968 32 H 6.533178 7.740256 9.779689 9.931949 11.266593 33 H 4.652135 5.262808 6.573158 7.190988 8.630194 34 H 3.915666 4.709709 6.421623 6.752837 8.134579 35 H 6.147665 7.326266 9.532120 9.297404 10.397362 36 H 1.084999 2.084962 4.462330 3.870666 4.928712 37 H 4.842070 3.495371 1.081602 2.236647 2.927983 38 H 6.194552 4.833457 2.688910 2.736931 2.166056 39 H 8.155715 6.872143 5.038952 4.647221 3.406732 40 H 6.972928 6.200230 5.911529 4.624683 3.407464 41 H 4.494821 3.786342 4.071806 2.670235 2.149308 42 H 2.683765 3.809372 5.953996 5.780773 6.968746 43 H 2.784448 3.414088 5.049313 5.266991 6.580617 26 27 28 29 30 26 C 0.000000 27 C 1.384629 0.000000 28 C 2.411794 1.403421 0.000000 29 C 2.792030 2.430760 1.404093 0.000000 30 C 2.418421 2.791769 2.411575 1.383837 0.000000 31 C 3.713400 2.448880 1.424637 2.450707 3.713900 32 H 12.394454 13.643338 13.874280 12.881787 11.556046 33 H 9.463625 10.816260 11.395226 10.720103 9.354916 34 H 9.148290 10.440411 10.827104 9.991481 8.635934 35 H 11.666232 12.739758 12.682944 11.529816 10.339247 36 H 6.254917 7.331141 7.328841 6.238153 4.937177 37 H 2.860687 4.191079 5.246990 5.290757 4.308391 38 H 1.085048 2.130553 3.388780 3.877002 3.408394 39 H 2.147309 1.084344 2.158879 3.412447 3.876093 40 H 3.876613 3.412260 2.159188 1.084606 2.147423 41 H 3.397223 3.876093 3.398610 2.145874 1.084406 42 H 8.145593 9.299475 9.439838 8.449151 7.165575 43 H 7.553741 8.811630 9.209617 8.435275 7.114176 31 32 33 34 35 31 C 0.000000 32 H 15.228114 0.000000 33 H 12.808399 4.164136 0.000000 34 H 12.216491 4.935183 3.589749 0.000000 35 H 13.919412 5.386628 6.996905 4.274237 0.000000 36 H 8.643663 6.717008 5.448320 4.528298 5.949215 37 H 6.572165 10.621518 7.176774 7.186562 10.484557 38 H 4.577371 12.383868 9.172719 9.049493 11.911339 39 H 2.671273 14.521897 11.522214 11.255480 13.715339 40 H 2.673236 13.233802 11.363230 10.509572 11.666131 41 H 4.593563 10.819427 8.944512 8.074366 9.456510 42 H 10.759789 4.605696 3.834703 4.499763 6.087026 43 H 10.581412 5.162515 2.768056 4.406566 7.144853 36 37 38 39 40 36 H 0.000000 37 H 5.541056 0.000000 38 H 6.601265 2.178673 0.000000 39 H 8.330650 4.630427 2.454524 0.000000 40 H 6.568027 6.318442 4.961553 4.306502 0.000000 41 H 4.132259 4.798635 4.301444 4.960432 2.480024 42 H 2.718351 6.914623 8.294022 10.217182 8.813610 43 H 3.393093 5.857560 7.480500 9.613715 8.997316 41 42 43 41 H 0.000000 42 H 6.461503 0.000000 43 H 6.643133 1.781815 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): 0.3450226 0.0570252 0.0542936 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 2809.4519802995 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-23567.chk" B after Tr= -0.000001 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 3.55D-15 for 1818. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1765 1269. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 1939 1822. Error on total polarization charges = 0.00968 SCF Done: E(RM06L) = -1754.61722688 A.U. after 5 cycles NFock= 5 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 -0.000001783 0.000000183 0.000000324 2 9 0.000002011 -0.000000020 -0.000000717 3 9 0.000001990 -0.000000771 -0.000000379 4 8 -0.000000113 -0.000000641 0.000000567 5 1 -0.000000335 -0.000000065 0.000000231 6 7 0.000001444 -0.000002478 0.000001312 7 7 0.000003158 -0.000002160 0.000001001 8 7 0.000000317 -0.000002010 0.000000775 9 7 -0.000000666 0.000000574 -0.000000207 10 7 -0.000002533 0.000002862 -0.000001073 11 6 0.000000867 -0.000002464 0.000000909 12 6 0.000001082 -0.000002119 0.000001371 13 6 0.000000431 -0.000001569 0.000000794 14 6 0.000000390 -0.000000416 0.000000148 15 6 0.000001337 -0.000000626 -0.000000167 16 6 0.000001310 -0.000000236 -0.000000261 17 6 0.000002044 -0.000000069 -0.000000569 18 6 0.000002785 -0.000000321 -0.000000847 19 6 0.000002717 -0.000000431 -0.000000880 20 6 0.000002159 -0.000000417 -0.000000275 21 6 0.000000362 -0.000000236 -0.000000028 22 6 -0.000000283 0.000000164 0.000000125 23 6 -0.000001717 0.000000664 0.000000273 24 6 -0.000001578 0.000000836 0.000000036 25 6 -0.000001690 0.000001300 -0.000000294 26 6 -0.000002529 0.000001570 -0.000000092 27 6 -0.000002755 0.000001956 -0.000000352 28 6 -0.000002113 0.000002094 -0.000000720 29 6 -0.000001254 0.000001824 -0.000000788 30 6 -0.000001039 0.000001385 -0.000000613 31 6 -0.000002346 0.000002545 -0.000000808 32 1 0.000002502 -0.000002785 0.000000972 33 1 -0.000000063 -0.000001956 0.000001375 34 1 0.000000705 -0.000000279 -0.000000105 35 1 0.000003338 -0.000000057 -0.000001181 36 1 0.000000768 -0.000000124 -0.000000189 37 1 -0.000002663 0.000000807 0.000000452 38 1 -0.000003023 0.000001383 0.000000142 39 1 -0.000003417 0.000002126 -0.000000193 40 1 -0.000000777 0.000001993 -0.000001075 41 1 -0.000000383 0.000001260 -0.000000723 42 1 0.000001161 -0.000001618 0.000000691 43 1 0.000000180 -0.000001659 0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003417 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000546 RMS 0.000000084 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= -2.64D-11 DEPred=-1.10D-11 R= 2.39D+00 Trust test= 2.39D+00 RLast= 3.55D-05 DXMaxT set to 1.90D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00241 0.00587 0.00679 0.00956 0.01143 Eigenvalues --- 0.01251 0.01525 0.01584 0.01632 0.01794 Eigenvalues --- 0.01804 0.01828 0.01975 0.02041 0.02048 Eigenvalues --- 0.02067 0.02120 0.02127 0.02140 0.02170 Eigenvalues --- 0.02172 0.02191 0.02206 0.02212 0.02243 Eigenvalues --- 0.02257 0.02271 0.02370 0.02433 0.02449 Eigenvalues --- 0.02469 0.02486 0.03574 0.04609 0.05243 Eigenvalues --- 0.05527 0.05939 0.06597 0.07054 0.07527 Eigenvalues --- 0.08495 0.08557 0.09244 0.12660 0.13418 Eigenvalues --- 0.15223 0.15564 0.15860 0.15982 0.16000 Eigenvalues --- 0.16005 0.16005 0.16031 0.16040 0.16147 Eigenvalues --- 0.16429 0.17469 0.20359 0.21710 0.22131 Eigenvalues --- 0.22933 0.23107 0.23326 0.23651 0.23925 Eigenvalues --- 0.24039 0.24198 0.24624 0.24954 0.24996 Eigenvalues --- 0.25018 0.25118 0.25780 0.26087 0.26229 Eigenvalues --- 0.26553 0.30564 0.32214 0.33985 0.34157 Eigenvalues --- 0.34261 0.34642 0.34854 0.35029 0.35093 Eigenvalues --- 0.35144 0.35186 0.35280 0.35471 0.35652 Eigenvalues --- 0.35878 0.36291 0.36971 0.37704 0.39637 Eigenvalues --- 0.40448 0.41429 0.41627 0.41823 0.42306 Eigenvalues --- 0.43403 0.43739 0.44546 0.45071 0.45362 Eigenvalues --- 0.45673 0.46444 0.46666 0.46781 0.48800 Eigenvalues --- 0.48857 0.50865 0.51136 0.51416 0.52171 Eigenvalues --- 0.53099 0.54255 0.54685 0.55127 0.56085 Eigenvalues --- 0.59081 0.65692 1.22495 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.82861099D-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= 2.40980556D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000763 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 3.37611 -0.00000 0.00000 0.00000 0.00000 3.37611 R2 3.19210 0.00000 0.00000 0.00000 0.00000 3.19210 R3 2.55260 -0.00000 0.00000 -0.00000 -0.00000 2.55260 R4 2.59534 -0.00000 0.00000 0.00000 0.00000 2.59534 R5 1.82744 0.00000 0.00000 -0.00000 -0.00000 1.82744 R6 2.67661 0.00000 0.00000 0.00000 0.00000 2.67661 R7 2.57146 0.00000 0.00000 0.00000 0.00000 2.57146 R8 2.49910 0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.57349 0.00000 0.00000 0.00000 0.00000 2.57349 R10 2.50387 -0.00000 0.00000 0.00000 0.00000 2.50387 R11 2.55155 -0.00000 0.00000 0.00000 0.00000 2.55155 R12 2.72704 0.00000 0.00000 -0.00000 -0.00000 2.72704 R13 2.54021 0.00000 0.00000 -0.00000 -0.00000 2.54021 R14 2.53741 0.00000 0.00000 0.00000 0.00000 2.53741 R15 2.20883 -0.00000 0.00000 0.00000 0.00000 2.20883 R16 2.04357 0.00000 0.00000 -0.00000 -0.00000 2.04357 R17 2.04128 0.00000 0.00000 -0.00000 -0.00000 2.04128 R18 2.93074 0.00000 0.00000 0.00000 0.00000 2.93074 R19 2.05664 -0.00000 0.00000 -0.00000 -0.00000 2.05664 R20 2.06506 0.00000 0.00000 -0.00000 -0.00000 2.06506 R21 2.94909 -0.00000 0.00000 0.00000 0.00000 2.94909 R22 2.79108 -0.00000 0.00000 -0.00000 -0.00000 2.79108 R23 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R24 2.63511 0.00000 0.00000 0.00000 0.00000 2.63511 R25 2.62340 -0.00000 0.00000 -0.00000 -0.00000 2.62340 R26 2.04695 0.00000 0.00000 -0.00000 -0.00000 2.04695 R27 2.63850 -0.00000 0.00000 -0.00000 -0.00000 2.63850 R28 2.60814 -0.00000 0.00000 -0.00000 -0.00000 2.60814 R29 2.05819 -0.00000 0.00000 -0.00000 -0.00000 2.05819 R30 2.58760 0.00000 0.00000 -0.00000 -0.00000 2.58760 R31 2.60796 0.00000 0.00000 0.00000 0.00000 2.60796 R32 2.05035 0.00000 0.00000 -0.00000 -0.00000 2.05035 R33 2.65132 0.00000 0.00000 -0.00000 -0.00000 2.65132 R34 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R35 2.76899 -0.00000 0.00000 0.00000 0.00000 2.76899 R36 2.65091 0.00000 0.00000 -0.00000 -0.00000 2.65091 R37 2.65206 -0.00000 0.00000 0.00000 0.00000 2.65206 R38 2.61657 -0.00000 0.00000 -0.00000 -0.00000 2.61657 R39 2.05044 0.00000 0.00000 -0.00000 -0.00000 2.05044 R40 2.65208 -0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R42 2.65335 -0.00000 0.00000 0.00000 0.00000 2.65335 R43 2.69217 0.00000 0.00000 -0.00000 -0.00000 2.69217 R44 2.61507 0.00000 0.00000 -0.00000 -0.00000 2.61507 R45 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.54884 0.00000 0.00000 -0.00000 -0.00000 1.54884 A2 1.89608 -0.00000 0.00000 0.00000 0.00000 1.89608 A3 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A4 1.77504 -0.00000 0.00000 -0.00000 -0.00000 1.77504 A5 1.91580 0.00000 0.00000 0.00000 0.00000 1.91580 A6 2.10579 -0.00000 0.00000 -0.00000 -0.00000 2.10579 A7 2.25385 0.00000 0.00000 0.00000 0.00000 2.25385 A8 1.95273 0.00000 0.00000 0.00000 0.00000 1.95273 A9 2.02160 0.00000 0.00000 0.00000 0.00000 2.02160 A10 2.14702 -0.00000 0.00000 0.00000 0.00000 2.14702 A11 2.11452 0.00000 0.00000 -0.00000 -0.00000 2.11452 A12 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A13 2.21871 0.00000 0.00000 0.00000 0.00000 2.21871 A14 2.13494 0.00000 0.00000 -0.00000 -0.00000 2.13494 A15 1.94375 0.00000 0.00000 0.00000 0.00000 1.94375 A16 1.88171 -0.00000 0.00000 -0.00000 -0.00000 1.88171 A17 1.91145 -0.00000 0.00000 -0.00000 -0.00000 1.91145 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.88666 0.00000 0.00000 0.00000 0.00000 1.88666 A20 1.91214 0.00000 0.00000 -0.00000 -0.00000 1.91214 A21 1.81921 -0.00000 0.00000 -0.00000 -0.00000 1.81921 A22 1.94300 0.00000 0.00000 0.00000 0.00000 1.94300 A23 1.95895 -0.00000 0.00000 -0.00000 -0.00000 1.95895 A24 1.89902 0.00000 0.00000 0.00000 0.00000 1.89902 A25 1.93123 0.00000 0.00000 0.00000 0.00000 1.93123 A26 1.91023 0.00000 0.00000 0.00000 0.00000 1.91023 A27 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A28 2.12179 0.00000 0.00000 0.00000 0.00000 2.12179 A29 2.06522 -0.00000 0.00000 -0.00000 -0.00000 2.06522 A30 2.07759 0.00000 0.00000 0.00000 0.00000 2.07759 A31 2.12486 0.00000 0.00000 -0.00000 -0.00000 2.12486 A32 2.07938 -0.00000 0.00000 0.00000 0.00000 2.07938 A33 2.06663 -0.00000 0.00000 0.00000 0.00000 2.06663 A34 2.08696 -0.00000 0.00000 -0.00000 -0.00000 2.08696 A35 2.12896 0.00000 0.00000 -0.00000 -0.00000 2.12896 A36 2.06270 -0.00000 0.00000 -0.00000 -0.00000 2.06270 A37 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 A38 2.14955 -0.00000 0.00000 0.00000 0.00000 2.14955 A39 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A40 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 A41 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A42 2.12979 -0.00000 0.00000 -0.00000 -0.00000 2.12979 A43 2.23316 -0.00000 0.00000 -0.00000 -0.00000 2.23316 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.00699 0.00000 0.00000 0.00000 0.00000 2.00699 A46 1.96746 0.00000 0.00000 -0.00000 -0.00000 1.96746 A47 2.18601 -0.00000 0.00000 -0.00000 -0.00000 2.18601 A48 2.12825 0.00000 0.00000 0.00000 0.00000 2.12826 A49 1.95263 -0.00000 0.00000 0.00000 0.00000 1.95263 A50 2.09828 0.00000 0.00000 -0.00000 -0.00000 2.09828 A51 2.23223 -0.00000 0.00000 0.00000 0.00000 2.23223 A52 2.00294 -0.00000 0.00000 -0.00000 -0.00000 2.00294 A53 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A54 2.18122 0.00000 0.00000 -0.00000 -0.00000 2.18122 A55 2.11979 -0.00000 0.00000 0.00000 0.00000 2.11979 A56 2.08573 0.00000 0.00000 -0.00000 -0.00000 2.08573 A57 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A58 2.10708 0.00000 0.00000 0.00000 0.00000 2.10708 A59 2.10372 -0.00000 0.00000 0.00000 0.00000 2.10372 A60 2.07238 -0.00000 0.00000 -0.00000 -0.00000 2.07238 A61 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A62 2.10076 0.00000 0.00000 -0.00000 -0.00000 2.10076 A63 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A64 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A65 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A66 2.09572 -0.00000 0.00000 0.00000 0.00000 2.09572 A67 2.09029 0.00000 0.00000 -0.00000 -0.00000 2.09029 A68 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A69 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A70 2.10737 0.00000 0.00000 0.00000 0.00000 2.10737 A71 2.07634 0.00000 0.00000 -0.00000 -0.00000 2.07634 A72 2.09948 -0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A74 3.14176 -0.00000 0.00000 0.00000 0.00000 3.14176 D1 -0.01462 -0.00000 0.00000 -0.00001 -0.00001 -0.01463 D2 3.06957 -0.00000 0.00000 -0.00001 -0.00001 3.06957 D3 0.00535 0.00000 0.00000 0.00001 0.00001 0.00536 D4 3.13752 0.00000 0.00000 0.00000 0.00000 3.13752 D5 -2.98218 -0.00000 0.00000 -0.00000 -0.00000 -2.98219 D6 -0.93784 -0.00000 0.00000 -0.00000 -0.00000 -0.93784 D7 1.21029 -0.00000 0.00000 -0.00000 -0.00000 1.21028 D8 0.00321 0.00000 0.00000 0.00001 0.00001 0.00322 D9 3.13440 -0.00000 0.00000 -0.00000 -0.00000 3.13440 D10 -0.01172 -0.00000 0.00000 0.00000 0.00000 -0.01172 D11 3.13375 -0.00000 0.00000 -0.00001 -0.00001 3.13374 D12 -0.01329 0.00000 0.00000 0.00002 0.00002 -0.01326 D13 -3.03319 0.00000 0.00000 0.00001 0.00001 -3.03318 D14 0.00625 -0.00000 0.00000 -0.00002 -0.00002 0.00622 D15 -3.12515 -0.00000 0.00000 -0.00001 -0.00001 -3.12516 D16 0.01664 -0.00000 0.00000 -0.00002 -0.00002 0.01662 D17 -3.12861 -0.00000 0.00000 -0.00001 -0.00001 -3.12862 D18 3.02319 -0.00000 0.00000 -0.00001 -0.00001 3.02318 D19 -0.12207 -0.00000 0.00000 0.00000 0.00000 -0.12206 D20 1.72648 0.00000 0.00000 0.00001 0.00001 1.72649 D21 -0.39145 0.00000 0.00000 0.00001 0.00001 -0.39144 D22 -2.47084 0.00000 0.00000 0.00001 0.00001 -2.47083 D23 -1.26730 -0.00000 0.00000 -0.00000 -0.00000 -1.26730 D24 2.89796 -0.00000 0.00000 -0.00000 -0.00000 2.89796 D25 0.81857 -0.00000 0.00000 -0.00000 -0.00000 0.81857 D26 0.02001 0.00000 0.00000 0.00001 0.00001 0.02002 D27 -3.06634 0.00000 0.00000 0.00000 0.00000 -3.06634 D28 -0.01623 0.00000 0.00000 0.00000 0.00000 -0.01623 D29 3.13139 -0.00000 0.00000 -0.00000 -0.00000 3.13138 D30 1.18762 0.00000 0.00000 0.00001 0.00001 1.18763 D31 -0.88694 0.00000 0.00000 0.00001 0.00001 -0.88694 D32 -2.98623 -0.00000 0.00000 0.00001 0.00001 -2.98622 D33 -3.00492 0.00000 0.00000 0.00001 0.00001 -3.00492 D34 1.20370 0.00000 0.00000 0.00001 0.00001 1.20371 D35 -0.89559 -0.00000 0.00000 0.00001 0.00001 -0.89558 D36 -0.91291 0.00000 0.00000 0.00001 0.00001 -0.91290 D37 -2.98747 0.00000 0.00000 0.00001 0.00001 -2.98746 D38 1.19643 -0.00000 0.00000 0.00001 0.00001 1.19643 D39 -0.08400 -0.00000 0.00000 -0.00000 -0.00000 -0.08400 D40 -3.10303 -0.00000 0.00000 -0.00000 -0.00000 -3.10303 D41 1.91120 -0.00000 0.00000 -0.00000 -0.00000 1.91120 D42 -1.10783 -0.00000 0.00000 -0.00000 -0.00000 -1.10783 D43 -2.25977 0.00000 0.00000 -0.00000 -0.00000 -2.25977 D44 1.00439 0.00000 0.00000 -0.00000 -0.00000 1.00439 D45 0.20843 -0.00000 0.00000 0.00000 0.00000 0.20843 D46 -2.95860 -0.00000 0.00000 0.00000 0.00000 -2.95860 D47 -1.81572 0.00000 0.00000 0.00000 0.00000 -1.81572 D48 1.30044 0.00000 0.00000 0.00000 0.00000 1.30044 D49 2.37489 -0.00000 0.00000 0.00000 0.00000 2.37489 D50 -0.79214 -0.00000 0.00000 0.00000 0.00000 -0.79214 D51 -3.04056 -0.00000 0.00000 -0.00000 -0.00000 -3.04056 D52 0.04455 -0.00000 0.00000 0.00000 0.00000 0.04455 D53 -0.01759 0.00000 0.00000 0.00000 0.00000 -0.01759 D54 3.06753 0.00000 0.00000 0.00000 0.00000 3.06753 D55 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D56 3.06894 -0.00000 0.00000 -0.00000 -0.00000 3.06894 D57 -3.03136 -0.00000 0.00000 -0.00000 -0.00000 -3.03136 D58 0.04824 -0.00000 0.00000 -0.00000 -0.00000 0.04824 D59 -3.13970 -0.00000 0.00000 0.00000 0.00000 -3.13970 D60 -0.03639 -0.00000 0.00000 0.00000 0.00000 -0.03639 D61 0.05688 -0.00000 0.00000 -0.00000 -0.00000 0.05688 D62 -3.12299 -0.00000 0.00000 -0.00000 -0.00000 -3.12300 D63 -3.12012 0.00000 0.00000 -0.00000 -0.00000 -3.12012 D64 0.05964 -0.00000 0.00000 -0.00000 -0.00000 0.05964 D65 0.06019 -0.00000 0.00000 -0.00000 -0.00000 0.06019 D66 -3.04324 -0.00000 0.00000 -0.00000 -0.00000 -3.04324 D67 -0.02942 0.00000 0.00000 -0.00000 -0.00000 -0.02942 D68 3.07215 0.00000 0.00000 -0.00000 -0.00000 3.07215 D69 3.05373 0.00000 0.00000 0.00000 0.00000 3.05373 D70 -0.02441 0.00000 0.00000 0.00000 0.00000 -0.02441 D71 0.03410 -0.00000 0.00000 -0.00000 -0.00000 0.03410 D72 3.11330 -0.00000 0.00000 -0.00000 -0.00000 3.11330 D73 -3.08249 -0.00000 0.00000 -0.00000 -0.00000 -3.08250 D74 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D75 0.00486 -0.00000 0.00000 -0.00001 -0.00001 0.00485 D76 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D77 -3.12641 -0.00000 0.00000 -0.00000 -0.00000 -3.12641 D78 0.00884 0.00000 0.00000 0.00000 0.00000 0.00884 D79 -3.08543 0.00000 0.00000 -0.00000 -0.00000 -3.08543 D80 0.05320 0.00000 0.00000 -0.00000 -0.00000 0.05320 D81 0.06284 -0.00000 0.00000 -0.00001 -0.00001 0.06283 D82 -3.08172 -0.00000 0.00000 -0.00001 -0.00001 -3.08172 D83 3.14029 -0.00000 0.00000 -0.00000 -0.00000 3.14029 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 -3.13428 0.00000 0.00000 -0.00000 -0.00000 -3.13428 D87 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D88 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 D89 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D90 3.14022 -0.00000 0.00000 0.00000 0.00000 3.14022 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D93 3.13538 -0.00000 0.00000 0.00000 0.00000 3.13538 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 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 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D100 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D101 3.14040 -0.00000 0.00000 0.00000 0.00000 3.14040 D102 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D103 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 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 0.000042 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.867041D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175954 5.357287 7.775220 2 9 0 0.039405 7.367727 1.070632 3 9 0 2.829273 10.167660 4.825034 4 8 0 2.569315 5.935556 5.052304 5 1 0 1.619742 5.752631 5.048040 6 7 0 4.945930 6.168580 1.651667 7 7 0 4.798799 8.215017 2.635931 8 7 0 4.641412 7.222430 3.554947 9 7 0 1.773140 7.738234 8.786737 10 7 0 0.082702 9.097376 16.079640 11 6 0 4.981362 7.522597 1.521113 12 6 0 4.720374 6.019797 2.946234 13 6 0 4.279764 7.531724 4.917314 14 6 0 2.760207 7.335113 5.157146 15 6 0 1.972729 8.099984 4.047958 16 6 0 1.291157 7.382837 3.062874 17 6 0 0.697461 8.074003 2.015477 18 6 0 0.724655 9.467915 1.939754 19 6 0 1.427007 10.159634 2.905718 20 6 0 2.046300 9.487048 3.925074 21 6 0 2.370741 7.854589 6.483764 22 6 0 2.086704 7.135439 7.626892 23 6 0 1.806373 5.512884 9.416122 24 6 0 1.626384 6.854086 9.786585 25 6 0 1.295657 7.315178 11.137539 26 6 0 1.202040 6.420518 12.213954 27 6 0 0.890001 6.872949 13.484833 28 6 0 0.665101 8.241128 13.701847 29 6 0 0.757450 9.145121 12.631453 30 6 0 1.070087 8.681432 11.365651 31 6 0 0.345098 8.711460 15.007978 32 1 0 5.156248 8.019087 0.576462 33 1 0 4.611183 5.090760 3.486416 34 1 0 1.257476 6.300166 3.066623 35 1 0 0.163145 9.958252 1.145700 36 1 0 2.317801 8.932536 6.595338 37 1 0 1.725757 4.634263 10.041733 38 1 0 1.378341 5.360113 12.066346 39 1 0 0.820455 6.176377 14.312935 40 1 0 0.583402 10.202044 12.801723 41 1 0 1.144034 9.372114 10.532929 42 1 0 4.565400 8.563789 5.111506 43 1 0 4.819434 6.868562 5.597858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318347 0.000000 3 F 5.680678 5.451469 0.000000 4 O 2.811299 4.930037 4.246167 0.000000 5 H 2.811259 4.574470 4.583141 0.967042 0.000000 6 N 6.769702 5.084244 5.526585 4.155349 4.771991 7 N 6.438806 5.081327 3.533273 4.000675 4.689139 8 N 5.231438 5.231767 3.683931 2.862116 3.676972 9 N 2.618078 7.917158 4.765776 4.222504 4.236037 10 N 9.345232 15.108404 11.634230 11.738079 11.629531 11 C 7.188375 4.964862 4.748026 4.561357 5.183868 12 C 5.498372 5.219796 4.930611 3.011591 3.755381 13 C 4.161949 5.727521 3.010083 2.343419 3.202809 14 C 3.332785 4.909523 2.852787 1.416401 1.953667 15 C 4.632080 3.624694 2.369135 2.459547 2.575816 16 C 5.204990 2.352899 3.636792 2.772389 2.589676 17 C 6.537670 1.350775 4.101419 4.159220 3.928843 18 C 7.283968 2.373969 3.639217 5.056511 4.926049 19 C 6.880080 3.617696 2.377013 4.873965 4.903913 20 C 5.647597 4.082522 1.373393 3.762617 3.922866 21 C 2.818211 5.913895 2.883043 2.402332 2.653965 22 C 1.786558 6.872404 4.194780 2.881170 2.963223 23 C 1.689189 8.729823 6.617503 4.450128 4.378635 24 C 2.566714 8.874128 6.086353 4.913882 4.864879 25 C 3.989167 10.145124 7.094812 6.368332 6.295124 26 C 4.667047 11.243778 8.443050 7.307110 7.209082 27 C 6.045708 12.453140 9.466151 8.649066 8.542078 28 C 6.761962 12.676826 9.337718 9.151847 9.054962 29 C 6.320035 11.718673 8.141143 8.427792 8.352286 30 C 5.016381 10.429551 6.934211 7.045983 6.985141 31 C 8.180177 14.005308 10.582248 10.572050 10.468034 32 H 8.233434 5.181752 5.299202 5.573731 6.135039 33 H 4.939152 5.649933 5.544549 2.708304 3.438818 34 H 4.889121 2.570479 4.529908 2.407652 2.087353 35 H 8.316899 2.594564 4.548581 6.101909 5.919221 36 H 3.767578 6.177547 2.218358 3.380252 3.604610 37 H 2.421265 9.528707 7.684411 5.224879 5.118491 38 H 4.364625 11.257396 8.812168 7.137670 7.033417 39 H 6.726812 13.318706 10.487419 9.427396 9.308958 40 H 7.160560 12.080884 8.286898 9.066436 8.999493 41 H 4.978820 9.735134 6.004414 6.624093 6.588699 42 H 4.804838 6.184161 2.380884 3.300828 4.072289 43 H 3.743373 6.602546 3.929637 2.496230 3.433021 6 7 8 9 10 6 N 0.000000 7 N 2.275594 0.000000 8 N 2.196771 1.361834 0.000000 9 N 7.964900 6.871270 5.988712 0.000000 10 N 15.504684 14.274223 13.459762 7.608631 0.000000 11 C 1.360757 1.324989 2.083782 7.945344 15.441098 12 C 1.322466 2.218430 1.350220 6.763926 14.264145 13 C 3.600887 2.437416 1.443086 4.615003 12.027639 14 C 4.292618 3.359556 2.473595 3.782954 11.383122 15 C 4.279306 3.161286 2.852197 4.756756 12.219998 16 C 4.101620 3.630201 3.389996 5.755105 13.184696 17 C 4.670384 4.150400 4.318552 6.864386 14.114740 18 C 5.365424 4.318919 4.795001 7.139489 14.159300 19 C 5.466624 3.901705 4.402393 6.369409 13.284869 20 C 4.958676 3.294875 3.464115 5.173851 12.318321 21 C 5.729170 4.564121 3.759460 2.382090 9.942860 22 C 6.694274 5.781924 4.807789 1.344219 8.905850 23 C 8.400804 7.888417 6.731520 2.312879 7.760290 24 C 8.812842 7.940290 6.932487 1.342739 6.856956 25 C 10.228438 9.238997 8.288449 2.435824 5.391831 26 C 11.209018 10.387272 9.351510 3.715958 4.833427 27 C 12.528787 11.609415 10.620633 4.858061 3.511813 28 C 12.954837 11.812817 10.945702 5.063493 2.593501 29 C 12.122659 10.821648 10.058075 4.218151 3.513909 30 C 10.756304 9.504149 8.711495 2.834555 4.834214 31 C 14.353569 13.158627 12.322639 6.456803 1.168863 32 H 2.150506 2.099421 3.125874 8.884420 16.347847 33 H 2.154079 3.243380 2.132986 6.569400 13.969589 34 H 3.952734 4.048841 3.541193 5.920612 13.362001 35 H 6.123124 5.171937 5.774431 8.118252 14.958948 36 H 6.243909 4.727271 4.191373 2.554456 9.745502 37 H 9.116844 8.781303 7.568226 3.348417 7.686048 38 H 11.038426 10.429896 9.303750 4.070277 5.634922 39 H 13.316430 12.503428 11.464216 5.821157 3.492529 40 H 12.634248 11.183075 10.528457 4.858595 3.495101 41 H 10.178106 8.778312 8.095988 2.472756 5.654017 42 H 4.225200 2.510895 2.056185 4.688878 11.860828 43 H 4.009788 3.253673 2.080962 4.495018 11.716313 11 12 13 14 15 11 C 0.000000 12 C 2.087461 0.000000 13 C 3.467925 2.522938 0.000000 14 C 4.264905 3.234261 1.550880 0.000000 15 C 3.971171 3.618084 2.530042 1.560592 0.000000 16 C 4.001771 3.692021 3.520354 2.558586 1.396149 17 C 4.347442 4.611931 4.641941 3.830269 2.399575 18 C 4.698838 5.372923 5.025286 4.363935 2.805967 19 C 4.637299 5.290195 4.369285 3.850230 2.417578 20 C 4.272317 4.486718 3.129887 2.580405 1.394439 21 C 5.617248 4.626160 2.490457 1.476975 2.480279 22 C 6.768270 5.485384 3.508329 2.567708 3.708383 23 C 8.743607 7.113916 5.516579 4.729608 5.961371 24 C 8.945435 7.553754 5.586539 4.790474 5.882521 25 C 10.300636 8.972412 6.902390 6.157143 7.164950 26 C 11.394503 9.921183 7.996757 7.284429 8.372458 27 C 12.660643 11.245518 9.237254 8.547610 9.577709 28 C 12.942824 11.707381 9.525601 8.844335 9.743069 29 C 11.996403 10.921350 8.632363 7.946851 8.731873 30 C 10.656261 9.554867 7.294169 6.573782 7.396045 31 C 14.310970 13.110063 10.894718 10.235525 11.097077 32 H 1.081412 3.130969 4.455193 5.214547 4.710905 33 H 3.148536 1.080198 2.848792 3.354784 4.041312 34 H 4.213106 3.476315 3.751802 2.774815 2.171163 35 H 5.411891 6.286628 6.087664 5.451356 3.892410 36 H 5.901716 5.250940 2.937233 2.194511 2.702103 37 H 9.567779 7.825186 6.417001 5.676607 6.928026 38 H 11.351654 9.735543 8.015161 7.317597 8.494394 39 H 13.518734 12.018143 10.103538 9.430471 10.507033 40 H 12.400551 11.477647 9.108106 8.449694 9.109187 41 H 9.967880 9.032506 6.689915 5.971635 6.660322 42 H 3.761387 3.344296 1.088327 2.184135 2.840456 43 H 4.132050 2.785915 1.092780 2.156922 3.467322 16 17 18 19 20 16 C 0.000000 17 C 1.388245 0.000000 18 C 2.435134 1.396233 0.000000 19 C 2.784557 2.382147 1.380166 0.000000 20 C 2.396109 2.731780 2.385080 1.369300 0.000000 21 C 3.618086 4.776358 5.095140 4.359620 3.052389 22 C 4.639436 5.856524 6.295964 5.645391 4.385790 23 C 6.642735 7.909397 8.526926 8.007594 6.782562 24 C 6.752795 7.920935 8.319734 7.636277 6.439420 25 C 8.074950 9.173095 9.463592 8.710400 7.569686 26 C 9.201971 10.343961 10.727242 10.033686 8.878170 27 C 10.442133 11.533678 11.834274 11.090913 9.977952 28 C 10.691883 11.687610 11.826047 10.991705 9.952152 29 C 9.744137 10.670044 10.696621 9.801401 8.807899 30 C 8.406625 9.377291 9.464958 8.595519 7.547463 31 C 12.055944 13.012901 13.095601 12.236520 11.239501 32 H 4.639611 4.685569 4.857642 4.890257 4.799988 33 H 4.056548 5.136207 6.054482 6.014123 5.108659 34 H 1.083201 2.136592 3.404169 3.866539 3.393434 35 H 3.403047 2.142988 1.089149 2.176135 3.390166 36 H 3.991726 4.933326 4.949668 3.989058 2.740713 37 H 7.513189 8.792610 9.487279 9.030043 7.814460 38 H 9.228300 10.433061 10.947566 10.341899 9.151943 39 H 11.324354 12.443616 12.803867 12.097886 10.971367 40 H 10.163367 10.994756 10.887666 9.931987 9.024754 41 H 7.731791 8.627369 8.603936 7.672979 6.670160 42 H 4.038838 4.978578 5.062487 4.154725 2.933580 43 H 4.374856 5.592603 6.074997 5.439425 4.164727 21 22 23 24 25 21 C 0.000000 22 C 1.380070 0.000000 23 C 3.794840 2.431586 0.000000 24 C 3.530396 2.226056 1.403019 0.000000 25 C 4.806703 3.603152 2.544086 1.465287 0.000000 26 C 6.021419 4.725979 3.002812 2.502033 1.402800 27 C 7.222961 5.984686 4.386790 3.770896 2.422790 28 C 7.426934 6.336291 5.207040 4.263477 2.798332 29 C 6.485543 5.554401 4.963038 3.754619 2.422837 30 C 5.119394 4.171561 3.792423 2.478328 1.403412 31 C 8.803390 7.745803 6.605685 5.688100 4.222968 32 H 6.533171 7.740252 9.779688 9.931944 11.266588 33 H 4.652143 5.262818 6.573170 7.191000 8.630205 34 H 3.915666 4.709708 6.421622 6.752836 8.134580 35 H 6.147667 7.326268 9.532123 9.297408 10.397369 36 H 1.084999 2.084962 4.462331 3.870667 4.928713 37 H 4.842070 3.495371 1.081602 2.236647 2.927983 38 H 6.194553 4.833457 2.688910 2.736931 2.166056 39 H 8.155716 6.872144 5.038952 4.647221 3.406732 40 H 6.972928 6.200230 5.911529 4.624683 3.407464 41 H 4.494822 3.786342 4.071806 2.670235 2.149308 42 H 2.683763 3.809367 5.953987 5.780766 6.968739 43 H 2.784452 3.414091 5.049310 5.266992 6.580618 26 27 28 29 30 26 C 0.000000 27 C 1.384629 0.000000 28 C 2.411794 1.403421 0.000000 29 C 2.792030 2.430760 1.404093 0.000000 30 C 2.418421 2.791769 2.411575 1.383837 0.000000 31 C 3.713400 2.448880 1.424637 2.450707 3.713900 32 H 12.394450 13.643333 13.874273 12.881777 11.556038 33 H 9.463637 10.816272 11.395237 10.720113 9.354926 34 H 9.148290 10.440412 10.827106 9.991485 8.635937 35 H 11.666238 12.739765 12.682954 11.529827 10.339256 36 H 6.254918 7.331142 7.328843 6.238155 4.937178 37 H 2.860687 4.191079 5.246990 5.290757 4.308391 38 H 1.085048 2.130553 3.388780 3.877002 3.408394 39 H 2.147309 1.084344 2.158880 3.412447 3.876093 40 H 3.876613 3.412260 2.159188 1.084606 2.147423 41 H 3.397223 3.876093 3.398610 2.145874 1.084406 42 H 8.145585 9.299467 9.439831 8.449144 7.165569 43 H 7.553740 8.811630 9.209618 8.435277 7.114178 31 32 33 34 35 31 C 0.000000 32 H 15.228105 0.000000 33 H 12.808409 4.164136 0.000000 34 H 12.216494 4.935181 3.589741 0.000000 35 H 13.919423 5.386601 6.996890 4.274237 0.000000 36 H 8.643665 6.716996 5.448325 4.528299 5.949218 37 H 6.572165 10.621518 7.176786 7.186562 10.484561 38 H 4.577371 12.383866 9.172732 9.049492 11.911343 39 H 2.671273 14.521893 11.522227 11.255480 13.715346 40 H 2.673236 13.233791 11.363239 10.509576 11.666144 41 H 4.593563 10.819416 8.944521 8.074370 9.456520 42 H 10.759782 4.605695 3.834703 4.499766 6.087035 43 H 10.581413 5.162516 2.768057 4.406560 7.144853 36 37 38 39 40 36 H 0.000000 37 H 5.541056 0.000000 38 H 6.601266 2.178672 0.000000 39 H 8.330652 4.630427 2.454524 0.000000 40 H 6.568029 6.318442 4.961553 4.306502 0.000000 41 H 4.132261 4.798636 4.301444 4.960432 2.480024 42 H 2.718351 6.914613 8.294014 10.217173 8.813604 43 H 3.393099 5.857555 7.480499 9.613715 8.997318 41 42 43 41 H 0.000000 42 H 6.461498 0.000000 43 H 6.643136 1.781815 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): 0.3450234 0.0570252 0.0542936 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 2809.4520606542 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-23567.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 3.44D-15 for 248. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1906 40. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 248. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3248 1124. Error on total polarization charges = 0.00968 SCF Done: E(RM06L) = -1754.61722688 A.U. after 5 cycles NFock= 5 Conv=0.51D-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 -0.000001001 0.000000250 0.000000656 2 9 0.000001967 -0.000000084 -0.000000786 3 9 0.000001895 -0.000001065 -0.000000509 4 8 -0.000000041 -0.000000663 0.000000237 5 1 -0.000000405 -0.000000040 0.000000068 6 7 0.000000616 -0.000002462 0.000001133 7 7 -0.000000273 -0.000002231 0.000000431 8 7 0.000002420 -0.000002036 0.000001064 9 7 -0.000000438 0.000000654 -0.000000142 10 7 -0.000002537 0.000002847 -0.000001100 11 6 0.000003649 -0.000002483 0.000001387 12 6 -0.000000218 -0.000001959 0.000001293 13 6 0.000000690 -0.000001482 0.000000967 14 6 0.000000553 -0.000000560 0.000000129 15 6 0.000001306 -0.000000400 -0.000000218 16 6 0.000001364 -0.000000321 -0.000000178 17 6 0.000002028 -0.000000074 -0.000000551 18 6 0.000002799 -0.000000335 -0.000000905 19 6 0.000002695 -0.000000387 -0.000000846 20 6 0.000002454 -0.000000409 0.000000038 21 6 0.000000336 -0.000000159 -0.000000016 22 6 -0.000000864 0.000000071 -0.000000005 23 6 -0.000002430 0.000000591 0.000000114 24 6 -0.000001194 0.000000855 0.000000122 25 6 -0.000001649 0.000001347 -0.000000351 26 6 -0.000002535 0.000001551 -0.000000072 27 6 -0.000002752 0.000002001 -0.000000347 28 6 -0.000002111 0.000002069 -0.000000757 29 6 -0.000001277 0.000001803 -0.000000745 30 6 -0.000001040 0.000001346 -0.000000651 31 6 -0.000002339 0.000002577 -0.000000761 32 1 0.000002571 -0.000002796 0.000000950 33 1 -0.000000046 -0.000002006 0.000001388 34 1 0.000000691 -0.000000301 -0.000000124 35 1 0.000003314 -0.000000024 -0.000001201 36 1 0.000000834 -0.000000091 -0.000000160 37 1 -0.000002695 0.000000812 0.000000447 38 1 -0.000003024 0.000001376 0.000000129 39 1 -0.000003416 0.000002122 -0.000000187 40 1 -0.000000776 0.000001993 -0.000001078 41 1 -0.000000379 0.000001272 -0.000000732 42 1 0.000001158 -0.000001509 0.000000667 43 1 0.000000100 -0.000001657 0.000001204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003649 RMS 0.000001438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000928 RMS 0.000000147 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= 5.41D-11 DEPred=-2.87D-11 R=-1.89D+00 Trust test=-1.89D+00 RLast= 5.73D-05 DXMaxT set to 9.49D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 ITU= -1 1 0 Eigenvalues --- 0.00238 0.00547 0.00709 0.00955 0.01132 Eigenvalues --- 0.01241 0.01521 0.01581 0.01677 0.01798 Eigenvalues --- 0.01807 0.01828 0.01975 0.02041 0.02047 Eigenvalues --- 0.02059 0.02120 0.02127 0.02139 0.02170 Eigenvalues --- 0.02172 0.02190 0.02206 0.02212 0.02243 Eigenvalues --- 0.02263 0.02286 0.02383 0.02430 0.02455 Eigenvalues --- 0.02465 0.02624 0.03596 0.04600 0.05249 Eigenvalues --- 0.05527 0.05972 0.06594 0.07062 0.07532 Eigenvalues --- 0.08500 0.08558 0.09211 0.12662 0.13406 Eigenvalues --- 0.15230 0.15526 0.15861 0.15982 0.16000 Eigenvalues --- 0.16004 0.16005 0.16032 0.16041 0.16147 Eigenvalues --- 0.16430 0.17502 0.20349 0.21661 0.22127 Eigenvalues --- 0.22897 0.23086 0.23348 0.23645 0.23923 Eigenvalues --- 0.24039 0.24204 0.24625 0.24954 0.24991 Eigenvalues --- 0.25024 0.25122 0.25806 0.26088 0.26256 Eigenvalues --- 0.26573 0.30704 0.32185 0.33988 0.34164 Eigenvalues --- 0.34256 0.34659 0.34854 0.35031 0.35095 Eigenvalues --- 0.35143 0.35187 0.35281 0.35470 0.35653 Eigenvalues --- 0.35866 0.36311 0.36960 0.37686 0.39673 Eigenvalues --- 0.40369 0.41408 0.41600 0.41897 0.42306 Eigenvalues --- 0.43373 0.43810 0.44484 0.45091 0.45367 Eigenvalues --- 0.45719 0.46442 0.46669 0.46797 0.48787 Eigenvalues --- 0.48874 0.50885 0.51148 0.51612 0.52279 Eigenvalues --- 0.53100 0.54238 0.54646 0.55123 0.56083 Eigenvalues --- 0.59054 0.65705 1.22491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-4.81287183D-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= 2.37677094D-03 Quartic linear search produced a step of -0.82268. Iteration 1 RMS(Cart)= 0.00001761 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 3.37611 -0.00000 -0.00000 -0.00000 -0.00000 3.37611 R2 3.19210 -0.00000 -0.00000 -0.00000 -0.00000 3.19210 R3 2.55260 0.00000 0.00000 0.00000 0.00000 2.55260 R4 2.59534 -0.00000 -0.00000 -0.00000 -0.00000 2.59534 R5 1.82744 0.00000 0.00000 0.00000 0.00000 1.82744 R6 2.67661 0.00000 -0.00000 0.00000 0.00000 2.67661 R7 2.57146 0.00000 -0.00000 0.00000 0.00000 2.57146 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.57349 0.00000 -0.00000 0.00000 0.00000 2.57349 R10 2.50387 -0.00000 -0.00000 -0.00000 -0.00000 2.50387 R11 2.55155 -0.00000 -0.00000 -0.00000 -0.00000 2.55155 R12 2.72704 -0.00000 0.00000 0.00000 0.00000 2.72704 R13 2.54021 0.00000 0.00000 0.00000 0.00000 2.54021 R14 2.53741 0.00000 -0.00000 0.00000 0.00000 2.53741 R15 2.20883 -0.00000 -0.00000 -0.00000 -0.00000 2.20883 R16 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R17 2.04128 0.00000 0.00000 0.00000 0.00000 2.04128 R18 2.93074 -0.00000 -0.00000 -0.00000 -0.00000 2.93074 R19 2.05664 0.00000 0.00000 0.00000 0.00000 2.05664 R20 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R21 2.94909 -0.00000 -0.00000 -0.00000 -0.00000 2.94909 R22 2.79108 0.00000 0.00000 0.00000 0.00000 2.79108 R23 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R24 2.63511 -0.00000 -0.00000 0.00000 -0.00000 2.63511 R25 2.62340 0.00000 0.00000 -0.00000 0.00000 2.62340 R26 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R27 2.63850 -0.00000 0.00000 -0.00000 -0.00000 2.63850 R28 2.60814 0.00000 0.00000 -0.00000 0.00000 2.60814 R29 2.05819 0.00000 0.00000 0.00000 0.00000 2.05819 R30 2.58760 0.00000 0.00000 0.00000 0.00000 2.58760 R31 2.60796 0.00000 -0.00000 0.00000 0.00000 2.60796 R32 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R33 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R34 2.04393 0.00000 -0.00000 0.00000 0.00000 2.04393 R35 2.76899 -0.00000 -0.00000 -0.00000 -0.00000 2.76899 R36 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R37 2.65206 -0.00000 -0.00000 -0.00000 -0.00000 2.65206 R38 2.61657 0.00000 0.00000 -0.00000 -0.00000 2.61657 R39 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 R40 2.65208 -0.00000 -0.00000 -0.00000 -0.00000 2.65208 R41 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R42 2.65335 -0.00000 -0.00000 -0.00000 -0.00000 2.65335 R43 2.69217 0.00000 0.00000 0.00000 0.00000 2.69217 R44 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R45 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.54884 0.00000 0.00000 0.00000 0.00000 1.54884 A2 1.89608 -0.00000 -0.00000 -0.00000 -0.00000 1.89608 A3 1.78269 0.00000 -0.00000 0.00000 -0.00000 1.78269 A4 1.77504 -0.00000 0.00000 -0.00000 -0.00000 1.77504 A5 1.91580 0.00000 -0.00000 0.00000 -0.00000 1.91580 A6 2.10579 0.00000 0.00000 -0.00000 -0.00000 2.10579 A7 2.25385 -0.00000 -0.00000 -0.00000 -0.00000 2.25385 A8 1.95273 0.00000 -0.00000 -0.00000 -0.00000 1.95273 A9 2.02160 -0.00000 -0.00000 0.00000 -0.00000 2.02160 A10 2.14702 -0.00000 -0.00000 -0.00000 -0.00000 2.14702 A11 2.11452 0.00000 0.00000 0.00000 0.00000 2.11452 A12 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A13 2.21871 -0.00000 -0.00000 -0.00000 -0.00000 2.21871 A14 2.13494 0.00000 0.00000 0.00000 0.00000 2.13494 A15 1.94375 -0.00000 -0.00000 0.00000 -0.00000 1.94375 A16 1.88171 0.00000 0.00000 -0.00000 -0.00000 1.88171 A17 1.91145 0.00000 0.00000 0.00000 0.00000 1.91145 A18 1.92813 0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.88666 0.00000 -0.00000 0.00000 0.00000 1.88666 A20 1.91214 -0.00000 0.00000 -0.00000 -0.00000 1.91214 A21 1.81921 0.00000 0.00000 0.00000 0.00000 1.81921 A22 1.94300 -0.00000 -0.00000 -0.00000 -0.00000 1.94300 A23 1.95895 0.00000 0.00000 -0.00000 0.00000 1.95895 A24 1.89902 -0.00000 -0.00000 0.00000 -0.00000 1.89902 A25 1.93123 -0.00000 -0.00000 -0.00000 -0.00000 1.93123 A26 1.91023 0.00000 -0.00000 0.00000 0.00000 1.91023 A27 2.08986 0.00000 0.00000 -0.00000 0.00000 2.08986 A28 2.12179 -0.00000 -0.00000 0.00000 -0.00000 2.12179 A29 2.06522 0.00000 0.00000 -0.00000 0.00000 2.06522 A30 2.07759 -0.00000 -0.00000 0.00000 -0.00000 2.07759 A31 2.12486 0.00000 0.00000 0.00000 0.00000 2.12486 A32 2.07938 -0.00000 -0.00000 -0.00000 -0.00000 2.07938 A33 2.06663 -0.00000 -0.00000 -0.00000 -0.00000 2.06663 A34 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A35 2.12896 -0.00000 0.00000 0.00000 0.00000 2.12896 A36 2.06270 -0.00000 0.00000 -0.00000 0.00000 2.06270 A37 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A38 2.14955 -0.00000 -0.00000 -0.00000 -0.00000 2.14955 A39 2.10018 -0.00000 -0.00000 0.00000 -0.00000 2.10018 A40 2.05475 -0.00000 -0.00000 0.00000 0.00000 2.05475 A41 2.09698 0.00000 0.00000 -0.00000 0.00000 2.09698 A42 2.12979 -0.00000 0.00000 -0.00000 -0.00000 2.12979 A43 2.23316 0.00000 0.00000 -0.00000 0.00000 2.23316 A44 2.04279 -0.00000 -0.00000 0.00000 -0.00000 2.04279 A45 2.00699 -0.00000 -0.00000 -0.00000 -0.00000 2.00699 A46 1.96746 -0.00000 0.00000 0.00000 0.00000 1.96746 A47 2.18601 0.00000 0.00000 -0.00000 0.00000 2.18601 A48 2.12826 -0.00000 -0.00000 0.00000 -0.00000 2.12825 A49 1.95263 -0.00000 -0.00000 -0.00000 -0.00000 1.95263 A50 2.09828 0.00000 0.00000 0.00000 0.00000 2.09828 A51 2.23223 0.00000 -0.00000 -0.00000 -0.00000 2.23223 A52 2.00294 -0.00000 0.00000 -0.00000 0.00000 2.00294 A53 2.09902 -0.00000 -0.00000 0.00000 0.00000 2.09902 A54 2.18122 0.00000 0.00000 -0.00000 -0.00000 2.18122 A55 2.11979 0.00000 -0.00000 -0.00000 -0.00000 2.11979 A56 2.08573 -0.00000 0.00000 0.00000 0.00000 2.08574 A57 2.07765 -0.00000 0.00000 0.00000 0.00000 2.07765 A58 2.10708 -0.00000 -0.00000 -0.00000 -0.00000 2.10708 A59 2.10372 -0.00000 -0.00000 -0.00000 -0.00000 2.10372 A60 2.07238 0.00000 0.00000 0.00000 0.00000 2.07238 A61 2.09046 0.00000 -0.00000 -0.00000 -0.00000 2.09046 A62 2.10076 -0.00000 0.00000 -0.00000 -0.00000 2.10076 A63 2.09196 -0.00000 0.00000 0.00000 0.00000 2.09196 A64 2.09352 -0.00000 0.00000 0.00000 0.00000 2.09352 A65 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A66 2.09572 -0.00000 -0.00000 0.00000 -0.00000 2.09572 A67 2.09029 0.00000 0.00000 -0.00000 0.00000 2.09029 A68 2.09112 -0.00000 0.00000 0.00000 0.00000 2.09112 A69 2.10177 -0.00000 -0.00000 0.00000 -0.00000 2.10177 A70 2.10737 -0.00000 -0.00000 -0.00000 -0.00000 2.10737 A71 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A72 2.09948 -0.00000 -0.00000 -0.00000 -0.00000 2.09948 A73 3.14160 -0.00000 -0.00000 0.00000 -0.00000 3.14160 A74 3.14176 -0.00000 -0.00000 -0.00000 -0.00000 3.14176 D1 -0.01463 0.00000 0.00001 -0.00000 0.00001 -0.01462 D2 3.06957 0.00000 0.00000 0.00000 0.00000 3.06957 D3 0.00536 -0.00000 -0.00001 0.00000 -0.00001 0.00536 D4 3.13752 -0.00000 -0.00000 -0.00000 -0.00000 3.13752 D5 -2.98219 0.00000 0.00000 0.00000 0.00001 -2.98218 D6 -0.93784 0.00000 0.00000 0.00000 0.00001 -0.93783 D7 1.21028 0.00000 0.00000 0.00000 0.00001 1.21029 D8 0.00322 -0.00000 -0.00001 0.00000 -0.00001 0.00321 D9 3.13440 0.00000 0.00000 -0.00000 0.00000 3.13440 D10 -0.01172 0.00000 -0.00000 -0.00000 -0.00000 -0.01172 D11 3.13374 0.00000 0.00001 -0.00000 0.00000 3.13375 D12 -0.01326 -0.00000 -0.00002 0.00000 -0.00002 -0.01328 D13 -3.03318 -0.00000 -0.00001 0.00000 -0.00001 -3.03318 D14 0.00622 0.00000 0.00002 -0.00000 0.00002 0.00624 D15 -3.12516 0.00000 0.00000 -0.00000 0.00000 -3.12516 D16 0.01662 0.00000 0.00001 -0.00000 0.00001 0.01663 D17 -3.12862 0.00000 0.00001 -0.00000 0.00001 -3.12862 D18 3.02318 0.00000 0.00001 -0.00000 0.00000 3.02318 D19 -0.12206 0.00000 -0.00000 -0.00000 -0.00000 -0.12207 D20 1.72649 -0.00000 -0.00001 -0.00001 -0.00001 1.72648 D21 -0.39144 -0.00000 -0.00001 -0.00000 -0.00001 -0.39145 D22 -2.47083 -0.00000 -0.00001 -0.00000 -0.00001 -2.47084 D23 -1.26730 0.00000 0.00000 -0.00000 -0.00000 -1.26730 D24 2.89796 0.00000 0.00000 -0.00000 -0.00000 2.89796 D25 0.81857 0.00000 0.00000 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0.00000 -0.00000 0.00000 -2.25977 D44 1.00439 -0.00000 0.00000 -0.00000 0.00000 1.00439 D45 0.20843 0.00000 -0.00000 -0.00000 -0.00000 0.20843 D46 -2.95860 0.00000 -0.00000 -0.00000 -0.00000 -2.95860 D47 -1.81572 0.00000 -0.00000 -0.00000 -0.00000 -1.81572 D48 1.30044 -0.00000 -0.00000 -0.00000 -0.00000 1.30044 D49 2.37489 0.00000 -0.00000 -0.00000 -0.00000 2.37488 D50 -0.79214 0.00000 -0.00000 -0.00000 -0.00000 -0.79214 D51 -3.04056 0.00000 0.00000 -0.00000 -0.00000 -3.04056 D52 0.04455 0.00000 -0.00000 -0.00000 -0.00000 0.04455 D53 -0.01759 -0.00000 -0.00000 -0.00000 -0.00000 -0.01759 D54 3.06753 -0.00000 -0.00000 -0.00000 -0.00000 3.06753 D55 -0.01066 0.00000 0.00000 -0.00000 -0.00000 -0.01066 D56 3.06894 0.00000 0.00000 0.00000 0.00000 3.06894 D57 -3.03136 0.00000 0.00000 -0.00000 -0.00000 -3.03136 D58 0.04824 0.00000 0.00000 0.00000 0.00000 0.04825 D59 -3.13970 -0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D60 -0.03639 0.00000 -0.00000 -0.00000 -0.00000 -0.03639 D61 0.05688 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0.00002 -3.08541 D80 0.05320 -0.00000 0.00000 0.00002 0.00002 0.05322 D81 0.06283 0.00000 0.00000 0.00002 0.00003 0.06286 D82 -3.08172 0.00000 0.00000 0.00002 0.00003 -3.08170 D83 3.14029 0.00000 0.00000 -0.00000 0.00000 3.14029 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 -3.13428 -0.00000 0.00000 0.00000 0.00000 -3.13428 D87 -3.14044 -0.00000 -0.00000 -0.00000 -0.00000 -3.14044 D88 0.00152 -0.00000 -0.00000 0.00000 -0.00000 0.00152 D89 -0.00173 0.00000 -0.00000 -0.00000 -0.00000 -0.00174 D90 3.14022 0.00000 -0.00000 -0.00000 -0.00000 3.14022 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D93 3.13538 0.00000 -0.00000 -0.00000 -0.00000 3.13538 D94 -0.00415 0.00000 -0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00030 0.00000 -0.00000 0.00000 0.00000 -0.00030 D96 -3.14049 0.00000 -0.00000 0.00000 0.00000 -3.14049 D97 3.13924 0.00000 -0.00000 -0.00000 -0.00000 3.13924 D98 -0.00094 0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D99 0.00021 -0.00000 -0.00000 -0.00000 -0.00000 0.00021 D100 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D101 3.14040 -0.00000 -0.00000 -0.00000 -0.00000 3.14040 D102 -0.00119 -0.00000 -0.00000 -0.00000 -0.00000 -0.00119 D103 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 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 0.000090 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.430443D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175957 5.357291 7.775216 2 9 0 0.039398 7.367744 1.070638 3 9 0 2.829277 10.167667 4.825037 4 8 0 2.569318 5.935564 5.052299 5 1 0 1.619744 5.752640 5.048030 6 7 0 4.945937 6.168547 1.651681 7 7 0 4.798783 8.214997 2.635914 8 7 0 4.641414 7.222422 3.554946 9 7 0 1.773148 7.738237 8.786738 10 7 0 0.082695 9.097367 16.079639 11 6 0 4.981362 7.522562 1.521107 12 6 0 4.720381 6.019781 2.946250 13 6 0 4.279766 7.531733 4.917309 14 6 0 2.760210 7.335120 5.157144 15 6 0 1.972730 8.099993 4.047960 16 6 0 1.291155 7.382848 3.062876 17 6 0 0.697456 8.074018 2.015482 18 6 0 0.724651 9.467930 1.939762 19 6 0 1.427006 10.159647 2.905726 20 6 0 2.046302 9.487058 3.925078 21 6 0 2.370748 7.854594 6.483764 22 6 0 2.086709 7.135443 7.626891 23 6 0 1.806367 5.512885 9.416117 24 6 0 1.626387 6.854088 9.786583 25 6 0 1.295658 7.315178 11.137537 26 6 0 1.202061 6.420518 12.213954 27 6 0 0.890020 6.872947 13.484834 28 6 0 0.665097 8.241123 13.701846 29 6 0 0.757427 9.145115 12.631449 30 6 0 1.070067 8.681428 11.365647 31 6 0 0.345093 8.711454 15.007977 32 1 0 5.156244 8.019039 0.576450 33 1 0 4.611197 5.090750 3.486445 34 1 0 1.257473 6.300178 3.066622 35 1 0 0.163139 9.958269 1.145711 36 1 0 2.317812 8.932541 6.595341 37 1 0 1.725744 4.634263 10.041725 38 1 0 1.378379 5.360116 12.066348 39 1 0 0.820489 6.176376 14.312938 40 1 0 0.583362 10.202036 12.801717 41 1 0 1.143999 9.372109 10.532923 42 1 0 4.565399 8.563800 5.111488 43 1 0 4.819439 6.868581 5.597862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318346 0.000000 3 F 5.680678 5.451469 0.000000 4 O 2.811301 4.930037 4.246166 0.000000 5 H 2.811266 4.574462 4.583139 0.967042 0.000000 6 N 6.769683 5.084271 5.526609 4.155334 4.771973 7 N 6.438800 5.081306 3.533290 4.000656 4.689115 8 N 5.231431 5.231773 3.683943 2.862106 3.676962 9 N 2.618078 7.917156 4.765775 4.222505 4.236043 10 N 9.345231 15.108395 11.634230 11.738080 11.629536 11 C 7.188364 4.964867 4.748053 4.561341 5.183849 12 C 5.498354 5.219820 4.930626 3.011578 3.755368 13 C 4.161952 5.727521 3.010080 2.343419 3.202808 14 C 3.332786 4.909523 2.852786 1.416401 1.953667 15 C 4.632079 3.624694 2.369134 2.459547 2.575812 16 C 5.204989 2.352899 3.636791 2.772389 2.589670 17 C 6.537668 1.350776 4.101418 4.159219 3.928836 18 C 7.283967 2.373969 3.639217 5.056510 4.926043 19 C 6.880079 3.617696 2.377013 4.873965 4.903909 20 C 5.647597 4.082522 1.373392 3.762617 3.922863 21 C 2.818211 5.913895 2.883042 2.402332 2.653969 22 C 1.786558 6.872402 4.194780 2.881171 2.963229 23 C 1.689189 8.729817 6.617503 4.450130 4.378640 24 C 2.566714 8.874124 6.086353 4.913883 4.864886 25 C 3.989167 10.145118 7.094811 6.368334 6.295130 26 C 4.667046 11.243777 8.443047 7.307112 7.209091 27 C 6.045708 12.453138 9.466149 8.649068 8.542087 28 C 6.761961 12.676818 9.337718 9.151848 9.054967 29 C 6.320035 11.718659 8.141145 8.427793 8.352289 30 C 5.016380 10.429538 6.934212 7.045984 6.985143 31 C 8.180177 14.005300 10.582248 10.572051 10.468039 32 H 8.233424 5.181749 5.299234 5.573714 6.135017 33 H 4.939130 5.649971 5.544561 2.708298 3.438814 34 H 4.889121 2.570478 4.529908 2.407653 2.087346 35 H 8.316897 2.594565 4.548580 6.101908 5.919215 36 H 3.767578 6.177549 2.218358 3.380253 3.604614 37 H 2.421265 9.528699 7.684412 5.224881 5.118496 38 H 4.364625 11.257401 8.812164 7.137672 7.033429 39 H 6.726812 13.318708 10.487416 9.427398 9.308968 40 H 7.160560 12.080866 8.286901 9.066437 8.999493 41 H 4.978820 9.735115 6.004418 6.624094 6.588698 42 H 4.804850 6.184149 2.380874 3.300829 4.072288 43 H 3.743377 6.602554 3.929627 2.496238 3.433029 6 7 8 9 10 6 N 0.000000 7 N 2.275594 0.000000 8 N 2.196771 1.361834 0.000000 9 N 7.964895 6.871274 5.988711 0.000000 10 N 15.504679 14.274236 13.459765 7.608632 0.000000 11 C 1.360757 1.324989 2.083782 7.945347 15.441107 12 C 1.322466 2.218430 1.350220 6.763916 14.264135 13 C 3.600887 2.437416 1.443086 4.615003 12.027644 14 C 4.292618 3.359549 2.473594 3.782954 11.383123 15 C 4.279322 3.161278 2.852204 4.756755 12.219995 16 C 4.101638 3.630183 3.390001 5.755103 13.184691 17 C 4.670413 4.150385 4.318560 6.864383 14.114732 18 C 5.365462 4.318914 4.795013 7.139486 14.159291 19 C 5.466661 3.901710 4.402408 6.369407 13.284863 20 C 4.958703 3.294880 3.464127 5.173850 12.318318 21 C 5.729170 4.564121 3.759460 2.382089 9.942861 22 C 6.694267 5.781924 4.807787 1.344219 8.905850 23 C 8.400789 7.888417 6.731517 2.312879 7.760289 24 C 8.812832 7.940293 6.932486 1.342739 6.856956 25 C 10.228430 9.239003 8.288449 2.435823 5.391831 26 C 11.209002 10.387273 9.351504 3.715957 4.833427 27 C 12.528773 11.609419 10.620629 4.858060 3.511813 28 C 12.954831 11.812828 10.945703 5.063493 2.593501 29 C 12.122660 10.821664 10.058082 4.218152 3.513909 30 C 10.756304 9.504164 8.711502 2.834556 4.834214 31 C 14.353563 13.158639 12.322642 6.456803 1.168863 32 H 2.150506 2.099421 3.125874 8.884426 16.347861 33 H 2.154079 3.243380 2.132986 6.569384 13.969568 34 H 3.952740 4.048817 3.541193 5.920613 13.361997 35 H 6.123165 5.171933 5.774445 8.118249 14.958938 36 H 6.243916 4.727278 4.191377 2.554455 9.745502 37 H 9.116826 8.781303 7.568224 3.348417 7.686046 38 H 11.038402 10.429890 9.303738 4.070276 5.634922 39 H 13.316411 12.503428 11.464208 5.821156 3.492529 40 H 12.634255 11.183097 10.528469 4.858596 3.495101 41 H 10.178114 8.778332 8.096001 2.472758 5.654017 42 H 4.225200 2.510896 2.056185 4.688889 11.860846 43 H 4.009787 3.253675 2.080962 4.495010 11.716308 11 12 13 14 15 11 C 0.000000 12 C 2.087461 0.000000 13 C 3.467926 2.522938 0.000000 14 C 4.264905 3.234260 1.550880 0.000000 15 C 3.971181 3.618098 2.530041 1.560591 0.000000 16 C 4.001775 3.692038 3.520354 2.558586 1.396149 17 C 4.347455 4.611956 4.641941 3.830269 2.399575 18 C 4.698864 5.372952 5.025285 4.363935 2.805967 19 C 4.637331 5.290222 4.369284 3.850230 2.417578 20 C 4.272341 4.486737 3.129885 2.580404 1.394439 21 C 5.617252 4.626156 2.490456 1.476975 2.480279 22 C 6.768270 5.485374 3.508330 2.567708 3.708382 23 C 8.743601 7.113901 5.516585 4.729609 5.961368 24 C 8.945435 7.553742 5.586542 4.790475 5.882519 25 C 10.300638 8.972400 6.902394 6.157143 7.164947 26 C 11.394499 9.921165 7.996755 7.284428 8.372457 27 C 12.660641 11.245501 9.237254 8.547610 9.577708 28 C 12.942831 11.707370 9.525605 8.844335 9.743066 29 C 11.996416 10.921346 8.632371 7.946852 8.731869 30 C 10.656273 9.554862 7.294178 6.573784 7.396040 31 C 14.310978 13.110053 10.894722 10.235526 11.097074 32 H 1.081412 3.130969 4.455193 5.214546 4.710913 33 H 3.148536 1.080198 2.848792 3.354786 4.041331 34 H 4.213097 3.476326 3.751803 2.774816 2.171163 35 H 5.411919 6.286659 6.087664 5.451356 3.892410 36 H 5.901728 5.250941 2.937230 2.194511 2.702105 37 H 9.567772 7.825169 6.417009 5.676609 6.928024 38 H 11.351641 9.735518 8.015156 7.317595 8.494394 39 H 13.518728 12.018123 10.103536 9.430470 10.507033 40 H 12.400570 11.477648 9.108117 8.449696 9.109181 41 H 9.967899 9.032509 6.689928 5.971638 6.660317 42 H 3.761388 3.344295 1.088327 2.184135 2.840447 43 H 4.132050 2.785915 1.092780 2.156923 3.467323 16 17 18 19 20 16 C 0.000000 17 C 1.388245 0.000000 18 C 2.435134 1.396232 0.000000 19 C 2.784557 2.382147 1.380166 0.000000 20 C 2.396109 2.731780 2.385080 1.369300 0.000000 21 C 3.618086 4.776358 5.095140 4.359619 3.052389 22 C 4.639434 5.856522 6.295962 5.645389 4.385789 23 C 6.642731 7.909391 8.526920 8.007590 6.782560 24 C 6.752792 7.920931 8.319729 7.636273 6.439417 25 C 8.074946 9.173089 9.463586 8.710395 7.569683 26 C 9.201970 10.343960 10.727239 10.033683 8.878169 27 C 10.442132 11.533676 11.834271 11.090910 9.977950 28 C 10.691879 11.687603 11.826040 10.991699 9.952149 29 C 9.744129 10.670033 10.696610 9.801393 8.807895 30 C 8.406616 9.377279 9.464946 8.595511 7.547459 31 C 12.055939 13.012893 13.095593 12.236514 11.239498 32 H 4.639609 4.685577 4.857667 4.890291 4.800014 33 H 4.056576 5.136242 6.054517 6.014152 5.108680 34 H 1.083201 2.136591 3.404169 3.866539 3.393435 35 H 3.403047 2.142989 1.089149 2.176135 3.390166 36 H 3.991727 4.933328 4.949669 3.989059 2.740714 37 H 7.513184 8.792603 9.487272 9.030039 7.814458 38 H 9.228302 10.433064 10.947568 10.341898 9.151942 39 H 11.324354 12.443617 12.803867 12.097884 10.971366 40 H 10.163356 10.994741 10.887650 9.931977 9.024749 41 H 7.731780 8.627354 8.603920 7.672968 6.670155 42 H 4.038828 4.978566 5.062474 4.154711 2.933568 43 H 4.374862 5.592608 6.074998 5.439423 4.164723 21 22 23 24 25 21 C 0.000000 22 C 1.380071 0.000000 23 C 3.794840 2.431586 0.000000 24 C 3.530396 2.226056 1.403019 0.000000 25 C 4.806703 3.603152 2.544086 1.465286 0.000000 26 C 6.021418 4.725978 3.002812 2.502033 1.402800 27 C 7.222960 5.984686 4.386790 3.770896 2.422790 28 C 7.426934 6.336291 5.207039 4.263476 2.798331 29 C 6.485544 5.554402 4.963037 3.754619 2.422837 30 C 5.119395 4.171562 3.792423 2.478328 1.403412 31 C 8.803390 7.745803 6.605684 5.688100 4.222968 32 H 6.533177 7.740253 9.779683 9.931947 11.266593 33 H 4.652136 5.262804 6.573148 7.190980 8.630185 34 H 3.915667 4.709708 6.421619 6.752835 8.134578 35 H 6.147666 7.326265 9.532117 9.297403 10.397361 36 H 1.084999 2.084962 4.462331 3.870666 4.928712 37 H 4.842070 3.495371 1.081602 2.236647 2.927982 38 H 6.194550 4.833456 2.688910 2.736931 2.166056 39 H 8.155714 6.872143 5.038952 4.647220 3.406732 40 H 6.972930 6.200231 5.911528 4.624683 3.407464 41 H 4.494825 3.786344 4.071806 2.670235 2.149309 42 H 2.683768 3.809378 5.954004 5.780780 6.968754 43 H 2.784445 3.414087 5.049315 5.266989 6.580614 26 27 28 29 30 26 C 0.000000 27 C 1.384628 0.000000 28 C 2.411794 1.403421 0.000000 29 C 2.792030 2.430760 1.404093 0.000000 30 C 2.418421 2.791769 2.411575 1.383837 0.000000 31 C 3.713400 2.448880 1.424637 2.450707 3.713900 32 H 12.394449 13.643335 13.874284 12.881796 11.556054 33 H 9.463610 10.816246 11.395217 10.720099 9.354913 34 H 9.148292 10.440413 10.827103 9.991478 8.635930 35 H 11.666235 12.739761 12.682944 11.529813 10.339242 36 H 6.254916 7.331140 7.328842 6.238156 4.937179 37 H 2.860687 4.191078 5.246989 5.290756 4.308390 38 H 1.085048 2.130553 3.388780 3.877002 3.408394 39 H 2.147309 1.084344 2.158880 3.412447 3.876093 40 H 3.876613 3.412260 2.159188 1.084606 2.147423 41 H 3.397224 3.876093 3.398610 2.145874 1.084406 42 H 8.145596 9.299479 9.439847 8.449165 7.165590 43 H 7.553732 8.811622 9.209613 8.435277 7.114179 31 32 33 34 35 31 C 0.000000 32 H 15.228118 0.000000 33 H 12.808389 4.164136 0.000000 34 H 12.216490 4.935166 3.589768 0.000000 35 H 13.919413 5.386629 6.996928 4.274236 0.000000 36 H 8.643664 6.717012 5.448322 4.528301 5.949219 37 H 6.572163 10.621511 7.176763 7.186558 10.484553 38 H 4.577371 12.383857 9.172699 9.049497 11.911345 39 H 2.671273 14.521890 11.522196 11.255483 13.715345 40 H 2.673236 13.233816 11.363230 10.509566 11.666125 41 H 4.593563 10.819440 8.944515 8.074359 9.456501 42 H 10.759799 4.605696 3.834702 4.499759 6.087020 43 H 10.581409 5.162517 2.768055 4.406570 7.144855 36 37 38 39 40 36 H 0.000000 37 H 5.541056 0.000000 38 H 6.601262 2.178674 0.000000 39 H 8.330649 4.630427 2.454524 0.000000 40 H 6.568031 6.318440 4.961553 4.306502 0.000000 41 H 4.132264 4.798634 4.301444 4.960432 2.480024 42 H 2.718352 6.914633 8.294020 10.217183 8.813629 43 H 3.393086 5.857563 7.480486 9.613704 8.997321 41 42 43 41 H 0.000000 42 H 6.461524 0.000000 43 H 6.643142 1.781815 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): 0.3450224 0.0570252 0.0542936 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 2809.4518313638 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-23567.chk" B after Tr= -0.000023 0.000012 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000022 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 3.55D-15 for 1525. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1744 582. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1525. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3335 2668. Error on total polarization charges = 0.00968 SCF Done: E(RM06L) = -1754.61722688 A.U. after 5 cycles NFock= 5 Conv=0.52D-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 -0.000001592 0.000000122 0.000000466 2 9 0.000001966 -0.000000052 -0.000000749 3 9 0.000002136 -0.000000743 -0.000000252 4 8 -0.000000253 -0.000000571 0.000000483 5 1 -0.000000221 -0.000000071 0.000000216 6 7 0.000001164 -0.000002464 0.000001257 7 7 0.000002194 -0.000002220 0.000000874 8 7 0.000000684 -0.000001938 0.000000972 9 7 -0.000000659 0.000000553 -0.000000177 10 7 -0.000002532 0.000002875 -0.000001029 11 6 0.000001756 -0.000002501 0.000000983 12 6 0.000000754 -0.000002078 0.000001247 13 6 0.000000760 -0.000001477 0.000000773 14 6 0.000000476 -0.000000691 0.000000247 15 6 0.000001367 -0.000000457 -0.000000211 16 6 0.000001301 -0.000000304 -0.000000292 17 6 0.000002021 -0.000000218 -0.000000630 18 6 0.000002735 -0.000000232 -0.000000948 19 6 0.000002864 -0.000000309 -0.000000706 20 6 0.000001952 -0.000000606 -0.000000383 21 6 0.000000280 -0.000000114 0.000000045 22 6 -0.000000397 0.000000227 0.000000062 23 6 -0.000001850 0.000000684 0.000000299 24 6 -0.000001482 0.000000831 -0.000000107 25 6 -0.000001662 0.000001266 -0.000000260 26 6 -0.000002552 0.000001509 -0.000000135 27 6 -0.000002753 0.000001923 -0.000000294 28 6 -0.000002121 0.000002104 -0.000000642 29 6 -0.000001261 0.000001871 -0.000000814 30 6 -0.000001010 0.000001457 -0.000000612 31 6 -0.000002345 0.000002509 -0.000000915 32 1 0.000002517 -0.000002798 0.000001015 33 1 -0.000000053 -0.000001943 0.000001370 34 1 0.000000726 -0.000000256 -0.000000064 35 1 0.000003329 -0.000000082 -0.000001192 36 1 0.000000780 -0.000000157 -0.000000216 37 1 -0.000002662 0.000000863 0.000000396 38 1 -0.000003042 0.000001434 0.000000150 39 1 -0.000003414 0.000002155 -0.000000230 40 1 -0.000000764 0.000001951 -0.000001085 41 1 -0.000000383 0.000001225 -0.000000708 42 1 0.000001153 -0.000001610 0.000000805 43 1 0.000000094 -0.000001668 0.000000990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003414 RMS 0.000001405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000030 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= -4.05D-11 DEPred=-4.43D-11 R= 9.14D-01 Trust test= 9.14D-01 RLast= 8.00D-05 DXMaxT set to 9.49D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00237 0.00585 0.00693 0.00955 0.01143 Eigenvalues --- 0.01250 0.01524 0.01584 0.01656 0.01797 Eigenvalues --- 0.01805 0.01828 0.01976 0.02041 0.02047 Eigenvalues --- 0.02063 0.02120 0.02127 0.02138 0.02170 Eigenvalues --- 0.02172 0.02191 0.02206 0.02212 0.02244 Eigenvalues --- 0.02272 0.02282 0.02383 0.02436 0.02455 Eigenvalues --- 0.02468 0.02621 0.03576 0.04600 0.05261 Eigenvalues --- 0.05527 0.05940 0.06594 0.07065 0.07538 Eigenvalues --- 0.08490 0.08555 0.09230 0.12669 0.13401 Eigenvalues --- 0.15224 0.15519 0.15860 0.15982 0.16000 Eigenvalues --- 0.16004 0.16005 0.16032 0.16043 0.16149 Eigenvalues --- 0.16437 0.17482 0.20347 0.21613 0.22124 Eigenvalues --- 0.22932 0.23115 0.23349 0.23646 0.23923 Eigenvalues --- 0.24043 0.24194 0.24621 0.24952 0.24987 Eigenvalues --- 0.25028 0.25127 0.25812 0.26088 0.26229 Eigenvalues --- 0.26580 0.30607 0.32216 0.33950 0.34086 Eigenvalues --- 0.34259 0.34642 0.34854 0.35029 0.35096 Eigenvalues --- 0.35144 0.35186 0.35281 0.35474 0.35656 Eigenvalues --- 0.35858 0.36323 0.36825 0.37703 0.39677 Eigenvalues --- 0.40421 0.41414 0.41605 0.41841 0.42308 Eigenvalues --- 0.43376 0.43785 0.44459 0.45071 0.45368 Eigenvalues --- 0.45714 0.46450 0.46667 0.46787 0.48823 Eigenvalues --- 0.48904 0.50877 0.51144 0.51465 0.52168 Eigenvalues --- 0.53098 0.54221 0.54629 0.55075 0.56077 Eigenvalues --- 0.59072 0.65713 1.22486 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.55725332D-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= 2.37287981D-03 Quartic linear search produced a step of -0.14445. Iteration 1 RMS(Cart)= 0.00000586 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 3.37611 0.00000 0.00000 0.00000 0.00000 3.37611 R2 3.19210 -0.00000 0.00000 -0.00000 -0.00000 3.19210 R3 2.55260 0.00000 -0.00000 0.00000 0.00000 2.55260 R4 2.59534 0.00000 0.00000 -0.00000 0.00000 2.59534 R5 1.82744 -0.00000 -0.00000 -0.00000 -0.00000 1.82744 R6 2.67661 -0.00000 -0.00000 -0.00000 -0.00000 2.67661 R7 2.57146 -0.00000 -0.00000 -0.00000 -0.00000 2.57146 R8 2.49910 0.00000 -0.00000 0.00000 0.00000 2.49910 R9 2.57349 0.00000 -0.00000 -0.00000 -0.00000 2.57349 R10 2.50387 -0.00000 0.00000 -0.00000 0.00000 2.50387 R11 2.55155 -0.00000 0.00000 -0.00000 -0.00000 2.55155 R12 2.72704 -0.00000 -0.00000 -0.00000 -0.00000 2.72704 R13 2.54021 -0.00000 -0.00000 -0.00000 -0.00000 2.54021 R14 2.53741 -0.00000 -0.00000 -0.00000 -0.00000 2.53741 R15 2.20883 0.00000 0.00000 0.00000 0.00000 2.20883 R16 2.04357 -0.00000 -0.00000 -0.00000 -0.00000 2.04357 R17 2.04128 -0.00000 -0.00000 0.00000 0.00000 2.04128 R18 2.93074 0.00000 0.00000 0.00000 0.00000 2.93074 R19 2.05664 0.00000 -0.00000 0.00000 0.00000 2.05664 R20 2.06506 -0.00000 -0.00000 -0.00000 -0.00000 2.06506 R21 2.94909 -0.00000 0.00000 -0.00000 0.00000 2.94909 R22 2.79108 0.00000 -0.00000 0.00000 0.00000 2.79108 R23 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R24 2.63511 -0.00000 0.00000 -0.00000 -0.00000 2.63511 R25 2.62340 0.00000 -0.00000 0.00000 0.00000 2.62340 R26 2.04695 -0.00000 -0.00000 -0.00000 -0.00000 2.04695 R27 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R28 2.60814 0.00000 -0.00000 0.00000 0.00000 2.60814 R29 2.05819 -0.00000 -0.00000 0.00000 -0.00000 2.05819 R30 2.58760 0.00000 -0.00000 0.00000 -0.00000 2.58760 R31 2.60796 -0.00000 -0.00000 -0.00000 -0.00000 2.60796 R32 2.05035 -0.00000 -0.00000 -0.00000 -0.00000 2.05035 R33 2.65132 -0.00000 -0.00000 -0.00000 -0.00000 2.65132 R34 2.04393 -0.00000 -0.00000 -0.00000 -0.00000 2.04393 R35 2.76899 -0.00000 0.00000 -0.00000 -0.00000 2.76899 R36 2.65091 -0.00000 -0.00000 0.00000 -0.00000 2.65091 R37 2.65206 0.00000 0.00000 -0.00000 -0.00000 2.65206 R38 2.61657 0.00000 0.00000 0.00000 0.00000 2.61657 R39 2.05044 -0.00000 -0.00000 -0.00000 -0.00000 2.05044 R40 2.65208 0.00000 0.00000 -0.00000 0.00000 2.65208 R41 2.04911 -0.00000 -0.00000 -0.00000 -0.00000 2.04911 R42 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R43 2.69217 -0.00000 -0.00000 -0.00000 -0.00000 2.69217 R44 2.61507 -0.00000 -0.00000 0.00000 0.00000 2.61507 R45 2.04961 -0.00000 -0.00000 -0.00000 -0.00000 2.04961 R46 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 A1 1.54884 -0.00000 -0.00000 0.00000 -0.00000 1.54884 A2 1.89608 0.00000 0.00000 -0.00000 0.00000 1.89608 A3 1.78269 0.00000 0.00000 -0.00000 0.00000 1.78269 A4 1.77504 0.00000 0.00000 0.00000 0.00000 1.77504 A5 1.91580 -0.00000 0.00000 -0.00000 -0.00000 1.91580 A6 2.10579 -0.00000 0.00000 0.00000 0.00000 2.10579 A7 2.25385 0.00000 0.00000 0.00000 0.00000 2.25385 A8 1.95273 -0.00000 0.00000 -0.00000 -0.00000 1.95273 A9 2.02160 -0.00000 0.00000 -0.00000 -0.00000 2.02160 A10 2.14702 0.00000 0.00000 0.00000 0.00000 2.14702 A11 2.11452 0.00000 -0.00000 0.00000 -0.00000 2.11452 A12 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A13 2.21871 -0.00000 0.00000 -0.00000 -0.00000 2.21871 A14 2.13494 -0.00000 -0.00000 0.00000 -0.00000 2.13494 A15 1.94375 0.00000 0.00000 0.00000 0.00000 1.94375 A16 1.88171 0.00000 0.00000 0.00000 0.00000 1.88171 A17 1.91145 -0.00000 -0.00000 -0.00000 -0.00000 1.91145 A18 1.92813 -0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.88666 -0.00000 -0.00000 -0.00000 -0.00000 1.88666 A20 1.91214 -0.00000 0.00000 -0.00000 -0.00000 1.91214 A21 1.81921 0.00000 -0.00000 -0.00000 -0.00000 1.81921 A22 1.94300 -0.00000 0.00000 -0.00000 -0.00000 1.94300 A23 1.95895 0.00000 -0.00000 0.00000 0.00000 1.95895 A24 1.89902 0.00000 0.00000 0.00000 0.00000 1.89902 A25 1.93123 -0.00000 0.00000 -0.00000 -0.00000 1.93123 A26 1.91023 0.00000 -0.00000 0.00000 0.00000 1.91023 A27 2.08986 -0.00000 -0.00000 0.00000 -0.00000 2.08986 A28 2.12179 0.00000 0.00000 -0.00000 -0.00000 2.12179 A29 2.06522 0.00000 -0.00000 0.00000 0.00000 2.06522 A30 2.07759 0.00000 0.00000 0.00000 0.00000 2.07759 A31 2.12486 -0.00000 -0.00000 -0.00000 -0.00000 2.12486 A32 2.07938 0.00000 0.00000 0.00000 0.00000 2.07938 A33 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 A34 2.08696 0.00000 -0.00000 0.00000 0.00000 2.08696 A35 2.12896 -0.00000 -0.00000 -0.00000 -0.00000 2.12896 A36 2.06270 -0.00000 -0.00000 0.00000 0.00000 2.06270 A37 2.07026 -0.00000 -0.00000 -0.00000 -0.00000 2.07026 A38 2.14955 0.00000 0.00000 -0.00000 0.00000 2.14955 A39 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A40 2.05475 -0.00000 -0.00000 -0.00000 -0.00000 2.05475 A41 2.09698 -0.00000 -0.00000 0.00000 0.00000 2.09698 A42 2.12979 0.00000 0.00000 0.00000 0.00000 2.12979 A43 2.23316 0.00000 -0.00000 0.00000 0.00000 2.23316 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.00699 -0.00000 0.00000 -0.00000 -0.00000 2.00699 A46 1.96746 -0.00000 -0.00000 -0.00000 -0.00000 1.96746 A47 2.18601 0.00000 -0.00000 0.00000 0.00000 2.18601 A48 2.12825 -0.00000 0.00000 -0.00000 -0.00000 2.12825 A49 1.95263 0.00000 0.00000 -0.00000 0.00000 1.95263 A50 2.09828 -0.00000 -0.00000 0.00000 -0.00000 2.09828 A51 2.23223 -0.00000 0.00000 -0.00000 0.00000 2.23223 A52 2.00294 0.00000 -0.00000 0.00000 0.00000 2.00294 A53 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A54 2.18122 -0.00000 0.00000 -0.00000 -0.00000 2.18122 A55 2.11979 0.00000 0.00000 -0.00000 0.00000 2.11979 A56 2.08574 -0.00000 -0.00000 -0.00000 -0.00000 2.08574 A57 2.07765 0.00000 -0.00000 0.00000 0.00000 2.07765 A58 2.10708 0.00000 0.00000 -0.00000 0.00000 2.10708 A59 2.10372 -0.00000 0.00000 -0.00000 -0.00000 2.10372 A60 2.07238 -0.00000 -0.00000 0.00000 0.00000 2.07238 A61 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A62 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A63 2.09196 0.00000 -0.00000 0.00000 -0.00000 2.09196 A64 2.09352 0.00000 -0.00000 0.00000 0.00000 2.09352 A65 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A66 2.09572 -0.00000 0.00000 0.00000 0.00000 2.09572 A67 2.09029 -0.00000 -0.00000 0.00000 0.00000 2.09029 A68 2.09112 0.00000 -0.00000 0.00000 0.00000 2.09112 A69 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A70 2.10737 -0.00000 0.00000 -0.00000 -0.00000 2.10737 A71 2.07634 -0.00000 -0.00000 0.00000 -0.00000 2.07634 A72 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A74 3.14176 0.00000 0.00000 0.00000 0.00000 3.14176 D1 -0.01462 -0.00000 -0.00000 0.00000 -0.00000 -0.01462 D2 3.06957 -0.00000 -0.00000 0.00000 -0.00000 3.06957 D3 0.00536 0.00000 0.00000 -0.00000 0.00000 0.00536 D4 3.13752 0.00000 0.00000 -0.00000 0.00000 3.13752 D5 -2.98218 -0.00000 -0.00000 -0.00000 -0.00000 -2.98218 D6 -0.93783 -0.00000 -0.00000 -0.00000 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D25 0.81857 -0.00000 0.00000 0.00000 0.00000 0.81857 D26 0.02002 0.00000 0.00000 -0.00000 0.00000 0.02002 D27 -3.06634 0.00000 0.00000 0.00000 0.00000 -3.06634 D28 -0.01623 0.00000 0.00000 0.00000 0.00000 -0.01623 D29 3.13139 -0.00000 -0.00000 0.00000 -0.00000 3.13139 D30 1.18761 0.00000 0.00000 0.00000 0.00001 1.18762 D31 -0.88695 0.00000 0.00000 0.00000 0.00001 -0.88694 D32 -2.98624 0.00000 0.00000 0.00000 0.00001 -2.98623 D33 -3.00493 0.00000 0.00000 0.00000 0.00001 -3.00492 D34 1.20369 0.00000 0.00000 0.00000 0.00001 1.20370 D35 -0.89560 0.00000 0.00000 0.00000 0.00001 -0.89559 D36 -0.91292 0.00000 0.00000 0.00000 0.00001 -0.91291 D37 -2.98748 0.00000 0.00000 0.00000 0.00001 -2.98747 D38 1.19642 0.00000 0.00000 0.00000 0.00001 1.19642 D39 -0.08400 -0.00000 -0.00000 -0.00000 -0.00000 -0.08400 D40 -3.10303 -0.00000 -0.00000 -0.00000 -0.00000 -3.10303 D41 1.91120 0.00000 -0.00000 -0.00000 -0.00000 1.91120 D42 -1.10783 0.00000 -0.00000 -0.00000 -0.00000 -1.10783 D43 -2.25977 -0.00000 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0.05688 D62 -3.12299 0.00000 -0.00000 0.00000 0.00000 -3.12299 D63 -3.12012 -0.00000 -0.00000 -0.00000 -0.00000 -3.12012 D64 0.05964 -0.00000 -0.00000 -0.00000 -0.00000 0.05964 D65 0.06019 -0.00000 -0.00000 -0.00000 -0.00000 0.06019 D66 -3.04324 -0.00000 -0.00000 -0.00000 -0.00000 -3.04324 D67 -0.02942 -0.00000 -0.00000 -0.00000 -0.00000 -0.02942 D68 3.07215 -0.00000 -0.00000 0.00000 -0.00000 3.07215 D69 3.05373 -0.00000 -0.00000 -0.00000 -0.00000 3.05373 D70 -0.02441 0.00000 0.00000 0.00000 0.00000 -0.02441 D71 0.03410 -0.00000 -0.00000 -0.00000 -0.00000 0.03410 D72 3.11330 -0.00000 -0.00000 -0.00000 -0.00000 3.11330 D73 -3.08250 -0.00000 -0.00000 0.00000 -0.00000 -3.08250 D74 -0.00330 -0.00000 -0.00000 -0.00000 -0.00000 -0.00330 D75 0.00486 -0.00000 -0.00000 0.00000 -0.00000 0.00486 D76 3.14011 -0.00000 -0.00000 0.00000 -0.00000 3.14011 D77 -3.12641 -0.00000 -0.00000 0.00000 -0.00000 -3.12641 D78 0.00884 0.00000 0.00000 -0.00000 0.00000 0.00884 D79 -3.08541 -0.00000 -0.00000 0.00000 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3.13924 D98 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00094 D99 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D100 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D101 3.14040 0.00000 0.00000 -0.00000 -0.00000 3.14040 D102 -0.00119 0.00000 0.00000 -0.00000 0.00000 -0.00119 D103 0.00082 -0.00000 -0.00000 0.00000 -0.00000 0.00082 D104 -3.14114 -0.00000 -0.00000 0.00000 0.00000 -3.14114 D105 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14078 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 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.474622D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175955 5.357288 7.775218 2 9 0 0.039401 7.367742 1.070634 3 9 0 2.829278 10.167663 4.825038 4 8 0 2.569315 5.935560 5.052299 5 1 0 1.619741 5.752637 5.048031 6 7 0 4.945934 6.168559 1.651675 7 7 0 4.798788 8.215004 2.635921 8 7 0 4.641412 7.222424 3.554946 9 7 0 1.773146 7.738235 8.786738 10 7 0 0.082698 9.097372 16.079639 11 6 0 4.981366 7.522575 1.521110 12 6 0 4.720375 6.019786 2.946243 13 6 0 4.279765 7.531727 4.917311 14 6 0 2.760208 7.335116 5.157145 15 6 0 1.972729 8.099990 4.047959 16 6 0 1.291155 7.382845 3.062874 17 6 0 0.697459 8.074015 2.015480 18 6 0 0.724655 9.467927 1.939759 19 6 0 1.427008 10.159643 2.905724 20 6 0 2.046302 9.487054 3.925078 21 6 0 2.370745 7.854590 6.483764 22 6 0 2.086707 7.135440 7.626892 23 6 0 1.806367 5.512884 9.416119 24 6 0 1.626386 6.854087 9.786584 25 6 0 1.295658 7.315178 11.137538 26 6 0 1.202062 6.420520 12.213956 27 6 0 0.890021 6.872950 13.484835 28 6 0 0.665099 8.241126 13.701846 29 6 0 0.757427 9.145117 12.631449 30 6 0 1.070066 8.681428 11.365647 31 6 0 0.345095 8.711457 15.007977 32 1 0 5.156253 8.019058 0.576456 33 1 0 4.611186 5.090753 3.486432 34 1 0 1.257473 6.300175 3.066621 35 1 0 0.163145 9.958267 1.145707 36 1 0 2.317809 8.932538 6.595341 37 1 0 1.725744 4.634263 10.041728 38 1 0 1.378380 5.360117 12.066350 39 1 0 0.820491 6.176379 14.312940 40 1 0 0.583362 10.202038 12.801715 41 1 0 1.143998 9.372109 10.532922 42 1 0 4.565399 8.563793 5.111497 43 1 0 4.819435 6.868570 5.597860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318349 0.000000 3 F 5.680677 5.451469 0.000000 4 O 2.811302 4.930037 4.246166 0.000000 5 H 2.811267 4.574464 4.583139 0.967042 0.000000 6 N 6.769692 5.084261 5.526598 4.155340 4.771979 7 N 6.438802 5.081313 3.533282 4.000663 4.689123 8 N 5.231434 5.231771 3.683937 2.862109 3.676965 9 N 2.618078 7.917158 4.765774 4.222506 4.236043 10 N 9.345231 15.108399 11.634228 11.738081 11.629537 11 C 7.188370 4.964868 4.748043 4.561349 5.183857 12 C 5.498361 5.219809 4.930619 3.011582 3.755371 13 C 4.161951 5.727521 3.010080 2.343419 3.202808 14 C 3.332787 4.909523 2.852785 1.416401 1.953667 15 C 4.632081 3.624694 2.369134 2.459547 2.575813 16 C 5.204992 2.352899 3.636791 2.772389 2.589671 17 C 6.537671 1.350776 4.101418 4.159219 3.928838 18 C 7.283969 2.373969 3.639217 5.056510 4.926045 19 C 6.880080 3.617696 2.377013 4.873965 4.903910 20 C 5.647597 4.082522 1.373392 3.762616 3.922863 21 C 2.818211 5.913896 2.883042 2.402332 2.653968 22 C 1.786558 6.872404 4.194779 2.881172 2.963229 23 C 1.689189 8.729821 6.617502 4.450131 4.378641 24 C 2.566714 8.874127 6.086351 4.913884 4.864886 25 C 3.989167 10.145122 7.094809 6.368334 6.295130 26 C 4.667046 11.243782 8.443046 7.307113 7.209092 27 C 6.045708 12.453143 9.466147 8.649069 8.542087 28 C 6.761961 12.676822 9.337716 9.151849 9.054967 29 C 6.320035 11.718663 8.141143 8.427793 8.352289 30 C 5.016380 10.429541 6.934211 7.045984 6.985143 31 C 8.180177 14.005304 10.582247 10.572052 10.468040 32 H 8.233430 5.181756 5.299223 5.573722 6.135028 33 H 4.939138 5.649954 5.544554 2.708298 3.438812 34 H 4.889124 2.570479 4.529907 2.407652 2.087348 35 H 8.316900 2.594565 4.548581 6.101908 5.919217 36 H 3.767578 6.177549 2.218357 3.380253 3.604613 37 H 2.421265 9.528703 7.684410 5.224882 5.118497 38 H 4.364625 11.257406 8.812163 7.137673 7.033430 39 H 6.726812 13.318713 10.487414 9.427399 9.308969 40 H 7.160560 12.080869 8.286900 9.066438 8.999493 41 H 4.978820 9.735117 6.004416 6.624094 6.588698 42 H 4.804845 6.184154 2.380877 3.300828 4.072288 43 H 3.743374 6.602550 3.929630 2.496235 3.433026 6 7 8 9 10 6 N 0.000000 7 N 2.275594 0.000000 8 N 2.196771 1.361834 0.000000 9 N 7.964897 6.871271 5.988710 0.000000 10 N 15.504681 14.274230 13.459763 7.608631 0.000000 11 C 1.360757 1.324989 2.083782 7.945346 15.441104 12 C 1.322466 2.218430 1.350220 6.763919 14.264139 13 C 3.600887 2.437416 1.443086 4.615002 12.027642 14 C 4.292618 3.359551 2.473594 3.782954 11.383123 15 C 4.279316 3.161280 2.852201 4.756755 12.219996 16 C 4.101632 3.630189 3.389998 5.755105 13.184693 17 C 4.670402 4.150389 4.318556 6.864385 14.114735 18 C 5.365447 4.318914 4.795008 7.139488 14.159294 19 C 5.466647 3.901707 4.402401 6.369407 13.284864 20 C 4.958693 3.294878 3.464122 5.173850 12.318317 21 C 5.729170 4.564120 3.759460 2.382089 9.942860 22 C 6.694270 5.781923 4.807788 1.344219 8.905850 23 C 8.400796 7.888417 6.731519 2.312879 7.760289 24 C 8.812836 7.940291 6.932486 1.342739 6.856956 25 C 10.228433 9.239000 8.288448 2.435823 5.391831 26 C 11.209007 10.387270 9.351504 3.715957 4.833427 27 C 12.528778 11.609415 10.620629 4.858060 3.511813 28 C 12.954833 11.812823 10.945702 5.063493 2.593501 29 C 12.122661 10.821658 10.058080 4.218152 3.513909 30 C 10.756305 9.504159 8.711501 2.834556 4.834214 31 C 14.353565 13.158633 12.322640 6.456803 1.168863 32 H 2.150506 2.099421 3.125874 8.884424 16.347856 33 H 2.154079 3.243380 2.132986 6.569389 13.969576 34 H 3.952738 4.048825 3.541192 5.920614 13.362000 35 H 6.123149 5.171933 5.774439 8.118251 14.958941 36 H 6.243913 4.727274 4.191374 2.554454 9.745502 37 H 9.116835 8.781304 7.568226 3.348417 7.686046 38 H 11.038409 10.429889 9.303739 4.070276 5.634922 39 H 13.316417 12.503424 11.464209 5.821156 3.492529 40 H 12.634254 11.183090 10.528466 4.858596 3.495101 41 H 10.178113 8.778326 8.095999 2.472758 5.654017 42 H 4.225200 2.510896 2.056186 4.688882 11.860837 43 H 4.009787 3.253674 2.080962 4.495012 11.716310 11 12 13 14 15 11 C 0.000000 12 C 2.087461 0.000000 13 C 3.467926 2.522938 0.000000 14 C 4.264907 3.234259 1.550880 0.000000 15 C 3.971180 3.618091 2.530041 1.560591 0.000000 16 C 4.001777 3.692030 3.520354 2.558586 1.396149 17 C 4.347453 4.611945 4.641941 3.830269 2.399575 18 C 4.698857 5.372939 5.025285 4.363935 2.805967 19 C 4.637321 5.290211 4.369284 3.850230 2.417578 20 C 4.272334 4.486729 3.129886 2.580404 1.394439 21 C 5.617251 4.626157 2.490456 1.476975 2.480279 22 C 6.768271 5.485377 3.508329 2.567708 3.708383 23 C 8.743605 7.113908 5.516583 4.729609 5.961370 24 C 8.945436 7.553746 5.586540 4.790475 5.882520 25 C 10.300638 8.972405 6.902392 6.157143 7.164948 26 C 11.394499 9.921170 7.996753 7.284428 8.372458 27 C 12.660641 11.245507 9.237251 8.547610 9.577709 28 C 12.942828 11.707374 9.525603 8.844335 9.743067 29 C 11.996413 10.921348 8.632369 7.946852 8.731869 30 C 10.656270 9.554865 7.294176 6.573784 7.396041 31 C 14.310975 13.110057 10.894720 10.235525 11.097075 32 H 1.081412 3.130969 4.455193 5.214548 4.710913 33 H 3.148536 1.080198 2.848792 3.354783 4.041321 34 H 4.213104 3.476319 3.751802 2.774816 2.171163 35 H 5.411911 6.286645 6.087664 5.451356 3.892410 36 H 5.901724 5.250939 2.937230 2.194511 2.702104 37 H 9.567777 7.825177 6.417006 5.676609 6.928025 38 H 11.351644 9.735525 8.015153 7.317595 8.494395 39 H 13.518729 12.018129 10.103533 9.430470 10.507034 40 H 12.400565 11.477649 9.108116 8.449696 9.109182 41 H 9.967894 9.032510 6.689927 5.971637 6.660317 42 H 3.761388 3.344296 1.088327 2.184135 2.840451 43 H 4.132050 2.785915 1.092780 2.156922 3.467322 16 17 18 19 20 16 C 0.000000 17 C 1.388245 0.000000 18 C 2.435134 1.396232 0.000000 19 C 2.784557 2.382147 1.380167 0.000000 20 C 2.396109 2.731780 2.385080 1.369300 0.000000 21 C 3.618086 4.776358 5.095140 4.359619 3.052389 22 C 4.639436 5.856524 6.295963 5.645390 4.385789 23 C 6.642734 7.909395 8.526923 8.007592 6.782560 24 C 6.752795 7.920933 8.319731 7.636274 6.439417 25 C 8.074949 9.173092 9.463589 8.710396 7.569683 26 C 9.201973 10.343964 10.727242 10.033685 8.878169 27 C 10.442135 11.533679 11.834274 11.090911 9.977950 28 C 10.691881 11.687606 11.826042 10.991700 9.952148 29 C 9.744131 10.670035 10.696612 9.801394 8.807895 30 C 8.406618 9.377281 9.464948 8.595511 7.547459 31 C 12.055941 13.012896 13.095595 12.236515 11.239497 32 H 4.639614 4.685579 4.857662 4.890282 4.800008 33 H 4.056562 5.136226 6.054501 6.014139 5.108670 34 H 1.083201 2.136591 3.404169 3.866539 3.393435 35 H 3.403047 2.142989 1.089149 2.176135 3.390166 36 H 3.991727 4.933327 4.949668 3.989058 2.740713 37 H 7.513187 8.792607 9.487275 9.030041 7.814458 38 H 9.228306 10.433067 10.947571 10.341900 9.151942 39 H 11.324357 12.443620 12.803870 12.097886 10.971366 40 H 10.163358 10.994743 10.887652 9.931977 9.024748 41 H 7.731781 8.627355 8.603922 7.672969 6.670155 42 H 4.038832 4.978571 5.062479 4.154716 2.933573 43 H 4.374859 5.592606 6.074997 5.439423 4.164724 21 22 23 24 25 21 C 0.000000 22 C 1.380070 0.000000 23 C 3.794840 2.431586 0.000000 24 C 3.530396 2.226056 1.403019 0.000000 25 C 4.806703 3.603152 2.544086 1.465286 0.000000 26 C 6.021418 4.725978 3.002812 2.502033 1.402800 27 C 7.222960 5.984686 4.386790 3.770896 2.422790 28 C 7.426934 6.336291 5.207039 4.263476 2.798331 29 C 6.485544 5.554401 4.963037 3.754619 2.422837 30 C 5.119395 4.171562 3.792423 2.478328 1.403412 31 C 8.803390 7.745803 6.605684 5.688100 4.222968 32 H 6.533176 7.740254 9.779687 9.931947 11.266592 33 H 4.652137 5.262808 6.573157 7.190987 8.630193 34 H 3.915667 4.709710 6.421622 6.752838 8.134580 35 H 6.147667 7.326267 9.532120 9.297406 10.397365 36 H 1.084999 2.084962 4.462330 3.870666 4.928712 37 H 4.842070 3.495371 1.081602 2.236647 2.927982 38 H 6.194550 4.833456 2.688910 2.736931 2.166056 39 H 8.155714 6.872143 5.038952 4.647220 3.406732 40 H 6.972930 6.200231 5.911528 4.624683 3.407464 41 H 4.494824 3.786344 4.071805 2.670235 2.149308 42 H 2.683765 3.809373 5.953997 5.780773 6.968746 43 H 2.784447 3.414088 5.049313 5.266990 6.580615 26 27 28 29 30 26 C 0.000000 27 C 1.384629 0.000000 28 C 2.411794 1.403421 0.000000 29 C 2.792030 2.430760 1.404093 0.000000 30 C 2.418421 2.791769 2.411575 1.383837 0.000000 31 C 3.713400 2.448880 1.424637 2.450707 3.713900 32 H 12.394449 13.643333 13.874280 12.881790 11.556050 33 H 9.463619 10.816255 11.395225 10.720106 9.354919 34 H 9.148295 10.440416 10.827106 9.991480 8.635932 35 H 11.666239 12.739765 12.682948 11.529815 10.339245 36 H 6.254915 7.331140 7.328842 6.238155 4.937179 37 H 2.860687 4.191078 5.246989 5.290756 4.308390 38 H 1.085048 2.130553 3.388780 3.877002 3.408394 39 H 2.147309 1.084344 2.158880 3.412447 3.876093 40 H 3.876613 3.412260 2.159188 1.084606 2.147423 41 H 3.397223 3.876093 3.398610 2.145874 1.084406 42 H 8.145587 9.299471 9.439839 8.449158 7.165583 43 H 7.553732 8.811622 9.209615 8.435279 7.114182 31 32 33 34 35 31 C 0.000000 32 H 15.228114 0.000000 33 H 12.808397 4.164136 0.000000 34 H 12.216493 4.935176 3.589754 0.000000 35 H 13.919417 5.386622 6.996910 4.274237 0.000000 36 H 8.643664 6.717007 5.448322 4.528301 5.949218 37 H 6.572163 10.621516 7.176773 7.186562 10.484557 38 H 4.577371 12.383859 9.172709 9.049501 11.911349 39 H 2.671273 14.521890 11.522206 11.255487 13.715349 40 H 2.673236 13.233809 11.363235 10.509568 11.666128 41 H 4.593563 10.819434 8.944520 8.074361 9.456503 42 H 10.759790 4.605696 3.834703 4.499762 6.087026 43 H 10.581410 5.162516 2.768056 4.406566 7.144854 36 37 38 39 40 36 H 0.000000 37 H 5.541056 0.000000 38 H 6.601262 2.178674 0.000000 39 H 8.330649 4.630427 2.454524 0.000000 40 H 6.568030 6.318440 4.961553 4.306502 0.000000 41 H 4.132263 4.798634 4.301444 4.960432 2.480024 42 H 2.718350 6.914625 8.294011 10.217174 8.813622 43 H 3.393091 5.857561 7.480485 9.613704 8.997325 41 42 43 41 H 0.000000 42 H 6.461518 0.000000 43 H 6.643145 1.781815 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): 0.3450227 0.0570252 0.0542936 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 2809.4519284741 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-23567.chk" B after Tr= 0.000003 -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 3.77D-15 for 3045. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1727 552. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3045. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1100 491. Error on total polarization charges = 0.00968 SCF Done: E(RM06L) = -1754.61722688 A.U. after 5 cycles NFock= 5 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 -0.000001537 0.000000154 0.000000378 2 9 0.000002011 -0.000000011 -0.000000704 3 9 0.000002062 -0.000000740 -0.000000249 4 8 -0.000000173 -0.000000602 0.000000480 5 1 -0.000000310 -0.000000095 0.000000197 6 7 0.000001224 -0.000002513 0.000001359 7 7 0.000002135 -0.000002144 0.000000856 8 7 0.000000846 -0.000001932 0.000000891 9 7 -0.000000673 0.000000579 -0.000000169 10 7 -0.000002531 0.000002870 -0.000001045 11 6 0.000001711 -0.000002500 0.000001024 12 6 0.000000690 -0.000002137 0.000001208 13 6 0.000000658 -0.000001491 0.000000797 14 6 0.000000508 -0.000000582 0.000000233 15 6 0.000001309 -0.000000553 -0.000000199 16 6 0.000001274 -0.000000288 -0.000000288 17 6 0.000002052 -0.000000152 -0.000000615 18 6 0.000002773 -0.000000186 -0.000000844 19 6 0.000002748 -0.000000502 -0.000000811 20 6 0.000002142 -0.000000454 -0.000000445 21 6 0.000000292 -0.000000158 0.000000003 22 6 -0.000000416 0.000000164 0.000000071 23 6 -0.000001900 0.000000690 0.000000312 24 6 -0.000001471 0.000000833 -0.000000031 25 6 -0.000001660 0.000001269 -0.000000254 26 6 -0.000002561 0.000001545 -0.000000130 27 6 -0.000002747 0.000001936 -0.000000338 28 6 -0.000002118 0.000002114 -0.000000673 29 6 -0.000001259 0.000001839 -0.000000815 30 6 -0.000001009 0.000001443 -0.000000587 31 6 -0.000002348 0.000002522 -0.000000877 32 1 0.000002506 -0.000002787 0.000000989 33 1 -0.000000068 -0.000001922 0.000001360 34 1 0.000000715 -0.000000281 -0.000000072 35 1 0.000003334 -0.000000081 -0.000001172 36 1 0.000000786 -0.000000134 -0.000000206 37 1 -0.000002667 0.000000824 0.000000428 38 1 -0.000003034 0.000001403 0.000000146 39 1 -0.000003415 0.000002134 -0.000000205 40 1 -0.000000769 0.000001975 -0.000001079 41 1 -0.000000383 0.000001239 -0.000000717 42 1 0.000001154 -0.000001613 0.000000704 43 1 0.000000121 -0.000001675 0.000001092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003415 RMS 0.000001404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000024 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= -1.86D-11 DEPred=-4.47D-12 R= 4.17D+00 Trust test= 4.17D+00 RLast= 2.18D-05 DXMaxT set to 9.49D-02 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 0 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00243 0.00575 0.00688 0.00954 0.01142 Eigenvalues --- 0.01247 0.01522 0.01584 0.01660 0.01797 Eigenvalues --- 0.01805 0.01828 0.01975 0.02041 0.02047 Eigenvalues --- 0.02063 0.02120 0.02127 0.02138 0.02170 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02245 Eigenvalues --- 0.02272 0.02280 0.02381 0.02437 0.02454 Eigenvalues --- 0.02467 0.02606 0.03582 0.04602 0.05268 Eigenvalues --- 0.05526 0.05931 0.06592 0.07069 0.07538 Eigenvalues --- 0.08494 0.08556 0.09225 0.12671 0.13408 Eigenvalues --- 0.15221 0.15492 0.15861 0.15982 0.16000 Eigenvalues --- 0.16004 0.16005 0.16032 0.16044 0.16150 Eigenvalues --- 0.16428 0.17488 0.20342 0.21577 0.22122 Eigenvalues --- 0.22926 0.23120 0.23341 0.23645 0.23924 Eigenvalues --- 0.24040 0.24199 0.24629 0.24953 0.24984 Eigenvalues --- 0.25032 0.25128 0.25825 0.26089 0.26250 Eigenvalues --- 0.26604 0.30636 0.32190 0.33945 0.34098 Eigenvalues --- 0.34260 0.34645 0.34855 0.35029 0.35098 Eigenvalues --- 0.35144 0.35186 0.35282 0.35474 0.35659 Eigenvalues --- 0.35853 0.36334 0.36829 0.37726 0.39667 Eigenvalues --- 0.40429 0.41418 0.41611 0.41828 0.42310 Eigenvalues --- 0.43370 0.43813 0.44451 0.45070 0.45376 Eigenvalues --- 0.45744 0.46455 0.46668 0.46801 0.48815 Eigenvalues --- 0.48927 0.50882 0.51167 0.51482 0.52190 Eigenvalues --- 0.53099 0.54208 0.54636 0.55073 0.56084 Eigenvalues --- 0.59061 0.65698 1.22483 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.18427323D-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= 2.42597094D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001082 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 3.37611 -0.00000 0.00000 0.00000 0.00000 3.37611 R2 3.19210 0.00000 0.00000 0.00000 0.00000 3.19210 R3 2.55260 -0.00000 0.00000 -0.00000 -0.00000 2.55260 R4 2.59534 -0.00000 0.00000 0.00000 0.00000 2.59534 R5 1.82744 0.00000 0.00000 0.00000 0.00000 1.82744 R6 2.67661 0.00000 0.00000 0.00000 0.00000 2.67661 R7 2.57146 0.00000 0.00000 0.00000 0.00000 2.57146 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.57349 0.00000 0.00000 0.00000 0.00000 2.57349 R10 2.50387 -0.00000 0.00000 0.00000 0.00000 2.50387 R11 2.55155 0.00000 0.00000 0.00000 0.00000 2.55155 R12 2.72704 0.00000 0.00000 0.00000 0.00000 2.72704 R13 2.54021 0.00000 0.00000 -0.00000 -0.00000 2.54021 R14 2.53741 0.00000 0.00000 0.00000 0.00000 2.53741 R15 2.20883 0.00000 0.00000 0.00000 0.00000 2.20883 R16 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R17 2.04128 -0.00000 0.00000 -0.00000 -0.00000 2.04128 R18 2.93074 -0.00000 0.00000 0.00000 0.00000 2.93074 R19 2.05664 -0.00000 0.00000 -0.00000 -0.00000 2.05664 R20 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R21 2.94909 -0.00000 0.00000 0.00000 0.00000 2.94909 R22 2.79108 0.00000 0.00000 -0.00000 -0.00000 2.79108 R23 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R24 2.63511 0.00000 0.00000 0.00000 0.00000 2.63511 R25 2.62340 -0.00000 0.00000 -0.00000 -0.00000 2.62340 R26 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R27 2.63850 -0.00000 0.00000 0.00000 0.00000 2.63850 R28 2.60814 -0.00000 0.00000 -0.00000 -0.00000 2.60814 R29 2.05819 -0.00000 0.00000 -0.00000 -0.00000 2.05819 R30 2.58760 -0.00000 0.00000 -0.00000 -0.00000 2.58760 R31 2.60796 0.00000 0.00000 0.00000 0.00000 2.60796 R32 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R33 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R34 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R35 2.76899 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1.95273 -0.00000 0.00000 0.00000 0.00000 1.95273 A9 2.02160 0.00000 0.00000 0.00000 0.00000 2.02160 A10 2.14702 -0.00000 0.00000 0.00000 0.00000 2.14702 A11 2.11452 -0.00000 0.00000 -0.00000 -0.00000 2.11452 A12 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A13 2.21871 0.00000 0.00000 0.00000 0.00000 2.21871 A14 2.13494 0.00000 0.00000 -0.00000 -0.00000 2.13494 A15 1.94375 -0.00000 0.00000 -0.00000 -0.00000 1.94375 A16 1.88171 0.00000 0.00000 0.00000 0.00000 1.88171 A17 1.91145 0.00000 0.00000 -0.00000 -0.00000 1.91145 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.88666 0.00000 0.00000 -0.00000 -0.00000 1.88666 A20 1.91214 -0.00000 0.00000 0.00000 0.00000 1.91214 A21 1.81921 0.00000 0.00000 -0.00000 -0.00000 1.81921 A22 1.94300 0.00000 0.00000 0.00000 0.00000 1.94300 A23 1.95895 -0.00000 0.00000 -0.00000 -0.00000 1.95895 A24 1.89902 -0.00000 0.00000 -0.00000 -0.00000 1.89902 A25 1.93123 0.00000 0.00000 0.00000 0.00000 1.93123 A26 1.91023 0.00000 0.00000 0.00000 0.00000 1.91023 A27 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A28 2.12179 -0.00000 0.00000 -0.00000 -0.00000 2.12179 A29 2.06522 -0.00000 0.00000 -0.00000 -0.00000 2.06522 A30 2.07759 -0.00000 0.00000 0.00000 0.00000 2.07759 A31 2.12486 0.00000 0.00000 -0.00000 -0.00000 2.12486 A32 2.07938 0.00000 0.00000 0.00000 0.00000 2.07938 A33 2.06663 -0.00000 0.00000 0.00000 0.00000 2.06663 A34 2.08696 -0.00000 0.00000 -0.00000 -0.00000 2.08696 A35 2.12896 0.00000 0.00000 -0.00000 -0.00000 2.12896 A36 2.06270 -0.00000 0.00000 -0.00000 -0.00000 2.06270 A37 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A38 2.14955 0.00000 0.00000 0.00000 0.00000 2.14955 A39 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A40 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 A41 2.09698 -0.00000 0.00000 0.00000 0.00000 2.09698 A42 2.12979 -0.00000 0.00000 -0.00000 -0.00000 2.12979 A43 2.23316 -0.00000 0.00000 -0.00000 -0.00000 2.23316 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.00699 0.00000 0.00000 0.00000 0.00000 2.00699 A46 1.96746 0.00000 0.00000 -0.00000 -0.00000 1.96746 A47 2.18601 -0.00000 0.00000 -0.00000 -0.00000 2.18601 A48 2.12825 0.00000 0.00000 0.00000 0.00000 2.12826 A49 1.95263 0.00000 0.00000 0.00000 0.00000 1.95263 A50 2.09828 -0.00000 0.00000 -0.00000 -0.00000 2.09828 A51 2.23223 -0.00000 0.00000 0.00000 0.00000 2.23223 A52 2.00294 -0.00000 0.00000 -0.00000 -0.00000 2.00294 A53 2.09902 0.00000 0.00000 -0.00000 -0.00000 2.09902 A54 2.18122 -0.00000 0.00000 0.00000 0.00000 2.18122 A55 2.11979 -0.00000 0.00000 0.00000 0.00000 2.11979 A56 2.08574 0.00000 0.00000 -0.00000 -0.00000 2.08574 A57 2.07765 0.00000 0.00000 -0.00000 -0.00000 2.07765 A58 2.10708 0.00000 0.00000 0.00000 0.00000 2.10708 A59 2.10372 -0.00000 0.00000 0.00000 0.00000 2.10372 A60 2.07238 -0.00000 0.00000 -0.00000 -0.00000 2.07238 A61 2.09046 -0.00000 0.00000 0.00000 0.00000 2.09046 A62 2.10076 -0.00000 0.00000 -0.00000 -0.00000 2.10076 A63 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A64 2.09352 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0.00322 D9 3.13440 -0.00000 0.00000 -0.00000 -0.00000 3.13440 D10 -0.01172 -0.00000 0.00000 0.00000 0.00000 -0.01172 D11 3.13375 -0.00000 0.00000 -0.00000 -0.00000 3.13375 D12 -0.01328 0.00000 0.00000 0.00000 0.00000 -0.01328 D13 -3.03318 0.00000 0.00000 0.00000 0.00000 -3.03318 D14 0.00624 -0.00000 0.00000 -0.00000 -0.00000 0.00624 D15 -3.12516 -0.00000 0.00000 -0.00000 -0.00000 -3.12516 D16 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D17 -3.12862 -0.00000 0.00000 -0.00000 -0.00000 -3.12862 D18 3.02318 -0.00000 0.00000 -0.00000 -0.00000 3.02318 D19 -0.12207 0.00000 0.00000 0.00000 0.00000 -0.12207 D20 1.72648 0.00000 0.00000 0.00000 0.00000 1.72648 D21 -0.39145 0.00000 0.00000 0.00000 0.00000 -0.39145 D22 -2.47084 0.00000 0.00000 0.00000 0.00000 -2.47084 D23 -1.26730 -0.00000 0.00000 0.00000 0.00000 -1.26730 D24 2.89796 -0.00000 0.00000 0.00000 0.00000 2.89796 D25 0.81857 -0.00000 0.00000 0.00000 0.00000 0.81857 D26 0.02002 0.00000 0.00000 0.00000 0.00000 0.02002 D27 -3.06634 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0.00000 0.20843 D46 -2.95860 0.00000 0.00000 0.00000 0.00000 -2.95860 D47 -1.81572 0.00000 0.00000 0.00000 0.00000 -1.81572 D48 1.30044 0.00000 0.00000 0.00000 0.00000 1.30044 D49 2.37488 0.00000 0.00000 0.00000 0.00000 2.37489 D50 -0.79214 0.00000 0.00000 0.00000 0.00000 -0.79214 D51 -3.04056 -0.00000 0.00000 -0.00000 -0.00000 -3.04056 D52 0.04455 -0.00000 0.00000 0.00000 0.00000 0.04455 D53 -0.01759 -0.00000 0.00000 -0.00000 -0.00000 -0.01759 D54 3.06753 -0.00000 0.00000 0.00000 0.00000 3.06753 D55 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D56 3.06894 0.00000 0.00000 0.00000 0.00000 3.06894 D57 -3.03136 -0.00000 0.00000 -0.00000 -0.00000 -3.03136 D58 0.04824 0.00000 0.00000 0.00000 0.00000 0.04824 D59 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D60 -0.03639 -0.00000 0.00000 -0.00000 -0.00000 -0.03639 D61 0.05688 -0.00000 0.00000 -0.00000 -0.00000 0.05688 D62 -3.12299 -0.00000 0.00000 -0.00000 -0.00000 -3.12300 D63 -3.12012 0.00000 0.00000 0.00000 0.00000 -3.12012 D64 0.05964 -0.00000 0.00000 -0.00000 -0.00000 0.05964 D65 0.06019 0.00000 0.00000 0.00000 0.00000 0.06019 D66 -3.04324 0.00000 0.00000 0.00000 0.00000 -3.04324 D67 -0.02942 -0.00000 0.00000 -0.00000 -0.00000 -0.02942 D68 3.07215 0.00000 0.00000 -0.00000 -0.00000 3.07215 D69 3.05373 0.00000 0.00000 0.00000 0.00000 3.05373 D70 -0.02441 -0.00000 0.00000 -0.00000 -0.00000 -0.02441 D71 0.03410 -0.00000 0.00000 -0.00000 -0.00000 0.03410 D72 3.11330 0.00000 0.00000 0.00000 0.00000 3.11330 D73 -3.08250 -0.00000 0.00000 -0.00000 -0.00000 -3.08250 D74 -0.00330 -0.00000 0.00000 0.00000 0.00000 -0.00330 D75 0.00486 -0.00000 0.00000 -0.00000 -0.00000 0.00486 D76 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D77 -3.12641 -0.00000 0.00000 -0.00000 -0.00000 -3.12641 D78 0.00884 0.00000 0.00000 -0.00000 -0.00000 0.00884 D79 -3.08541 -0.00000 0.00000 -0.00002 -0.00002 -3.08543 D80 0.05322 -0.00000 0.00000 -0.00002 -0.00002 0.05320 D81 0.06286 -0.00000 0.00000 -0.00002 -0.00002 0.06284 D82 -3.08170 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0.00000 0.00000 -3.14138 D101 3.14040 0.00000 0.00000 0.00000 0.00000 3.14040 D102 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D103 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 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 0.000062 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.640854D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175960 5.357288 7.775220 2 9 0 0.039403 7.367732 1.070634 3 9 0 2.829273 10.167661 4.825036 4 8 0 2.569317 5.935558 5.052301 5 1 0 1.619743 5.752633 5.048035 6 7 0 4.945932 6.168571 1.651671 7 7 0 4.798791 8.215013 2.635925 8 7 0 4.641411 7.222429 3.554946 9 7 0 1.773144 7.738234 8.786738 10 7 0 0.082698 9.097375 16.079638 11 6 0 4.981364 7.522587 1.521111 12 6 0 4.720374 6.019793 2.946239 13 6 0 4.279764 7.531727 4.917313 14 6 0 2.760208 7.335115 5.157145 15 6 0 1.972729 8.099986 4.047959 16 6 0 1.291156 7.382840 3.062874 17 6 0 0.697459 8.074007 2.015479 18 6 0 0.724653 9.467920 1.939757 19 6 0 1.427005 10.159637 2.905721 20 6 0 2.046300 9.487050 3.925076 21 6 0 2.370743 7.854589 6.483764 22 6 0 2.086707 7.135439 7.626892 23 6 0 1.806373 5.512884 9.416121 24 6 0 1.626387 6.854086 9.786585 25 6 0 1.295658 7.315178 11.137539 26 6 0 1.202044 6.420518 12.213954 27 6 0 0.890004 6.872949 13.484833 28 6 0 0.665099 8.241127 13.701846 29 6 0 0.757446 9.145120 12.631452 30 6 0 1.070085 8.681431 11.365650 31 6 0 0.345095 8.711459 15.007977 32 1 0 5.156250 8.019074 0.576459 33 1 0 4.611185 5.090758 3.486424 34 1 0 1.257476 6.300169 3.066622 35 1 0 0.163143 9.958257 1.145704 36 1 0 2.317803 8.932536 6.595339 37 1 0 1.725755 4.634263 10.041732 38 1 0 1.378348 5.360113 12.066346 39 1 0 0.820460 6.176376 14.312935 40 1 0 0.583394 10.202043 12.801721 41 1 0 1.144029 9.372113 10.532928 42 1 0 4.565398 8.563793 5.111502 43 1 0 4.819435 6.868568 5.597859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318350 0.000000 3 F 5.680677 5.451469 0.000000 4 O 2.811301 4.930037 4.246166 0.000000 5 H 2.811265 4.574467 4.583139 0.967042 0.000000 6 N 6.769696 5.084252 5.526591 4.155343 4.771984 7 N 6.438804 5.081318 3.533277 4.000668 4.689130 8 N 5.231435 5.231769 3.683934 2.862112 3.676968 9 N 2.618078 7.917158 4.765774 4.222505 4.236041 10 N 9.345232 15.108400 11.634228 11.738080 11.629534 11 C 7.188372 4.964866 4.748035 4.561353 5.183863 12 C 5.498365 5.219801 4.930614 3.011585 3.755374 13 C 4.161949 5.727521 3.010081 2.343419 3.202808 14 C 3.332786 4.909523 2.852786 1.416401 1.953667 15 C 4.632081 3.624694 2.369134 2.459547 2.575814 16 C 5.204992 2.352899 3.636791 2.772389 2.589674 17 C 6.537672 1.350776 4.101418 4.159220 3.928840 18 C 7.283970 2.373969 3.639217 5.056510 4.926047 19 C 6.880081 3.617696 2.377013 4.873964 4.903911 20 C 5.647598 4.082522 1.373392 3.762617 3.922864 21 C 2.818211 5.913896 2.883042 2.402332 2.653967 22 C 1.786558 6.872404 4.194779 2.881171 2.963227 23 C 1.689189 8.729823 6.617502 4.450130 4.378639 24 C 2.566714 8.874128 6.086352 4.913884 4.864884 25 C 3.989167 10.145123 7.094810 6.368334 6.295128 26 C 4.667047 11.243778 8.443048 7.307112 7.209087 27 C 6.045708 12.453139 9.466149 8.649068 8.542083 28 C 6.761962 12.676824 9.337716 9.151849 9.054965 29 C 6.320035 11.718669 8.141141 8.427793 8.352289 30 C 5.016380 10.429548 6.934209 7.045984 6.985144 31 C 8.180177 14.005306 10.582246 10.572051 10.468038 32 H 8.233432 5.181754 5.299213 5.573727 6.135033 33 H 4.939143 5.649942 5.544551 2.708299 3.438813 34 H 4.889124 2.570479 4.529907 2.407652 2.087351 35 H 8.316901 2.594565 4.548581 6.101908 5.919219 36 H 3.767578 6.177548 2.218357 3.380253 3.604612 37 H 2.421265 9.528706 7.684410 5.224881 5.118495 38 H 4.364625 11.257398 8.812166 7.137673 7.033422 39 H 6.726812 13.318706 10.487417 9.427398 9.308962 40 H 7.160560 12.080880 8.286896 9.066438 8.999495 41 H 4.978820 9.735130 6.004412 6.624094 6.588701 42 H 4.804840 6.184158 2.380880 3.300828 4.072289 43 H 3.743372 6.602548 3.929633 2.496232 3.433023 6 7 8 9 10 6 N 0.000000 7 N 2.275594 0.000000 8 N 2.196771 1.361834 0.000000 9 N 7.964898 6.871270 5.988711 0.000000 10 N 15.504682 14.274226 13.459763 7.608631 0.000000 11 C 1.360758 1.324989 2.083782 7.945345 15.441101 12 C 1.322466 2.218430 1.350220 6.763921 14.264142 13 C 3.600887 2.437416 1.443086 4.615002 12.027641 14 C 4.292617 3.359552 2.473594 3.782954 11.383122 15 C 4.279310 3.161281 2.852199 4.756756 12.219997 16 C 4.101625 3.630193 3.389997 5.755105 13.184694 17 C 4.670392 4.150392 4.318554 6.864386 14.114737 18 C 5.365435 4.318915 4.795004 7.139488 14.159296 19 C 5.466635 3.901704 4.402397 6.369408 13.284865 20 C 4.958683 3.294874 3.464118 5.173850 12.318318 21 C 5.729169 4.564120 3.759460 2.382089 9.942860 22 C 6.694271 5.781923 4.807788 1.344219 8.905850 23 C 8.400800 7.888417 6.731520 2.312879 7.760290 24 C 8.812839 7.940290 6.932487 1.342739 6.856956 25 C 10.228436 9.238998 8.288449 2.435823 5.391831 26 C 11.209014 10.387273 9.351509 3.715958 4.833427 27 C 12.528783 11.609417 10.620633 4.858061 3.511813 28 C 12.954835 11.812820 10.945702 5.063493 2.593501 29 C 12.122658 10.821651 10.058076 4.218151 3.513909 30 C 10.756303 9.504152 8.711496 2.834555 4.834214 31 C 14.353567 13.158630 12.322640 6.456803 1.168863 32 H 2.150506 2.099421 3.125874 8.884422 16.347851 33 H 2.154079 3.243380 2.132986 6.569394 13.969582 34 H 3.952735 4.048832 3.541193 5.920614 13.362000 35 H 6.123136 5.171933 5.774435 8.118251 14.958943 36 H 6.243911 4.727272 4.191374 2.554455 9.745501 37 H 9.116839 8.781304 7.568226 3.348417 7.686047 38 H 11.038420 10.429896 9.303748 4.070277 5.634922 39 H 13.316426 12.503429 11.464215 5.821157 3.492530 40 H 12.634248 11.183079 10.528459 4.858595 3.495101 41 H 10.178107 8.778315 8.095990 2.472756 5.654017 42 H 4.225200 2.510896 2.056186 4.688880 11.860832 43 H 4.009787 3.253674 2.080962 4.495015 11.716312 11 12 13 14 15 11 C 0.000000 12 C 2.087461 0.000000 13 C 3.467926 2.522938 0.000000 14 C 4.264906 3.234259 1.550880 0.000000 15 C 3.971176 3.618086 2.530041 1.560592 0.000000 16 C 4.001774 3.692023 3.520354 2.558586 1.396149 17 C 4.347448 4.611936 4.641941 3.830269 2.399575 18 C 4.698848 5.372930 5.025286 4.363935 2.805967 19 C 4.637310 5.290202 4.369284 3.850229 2.417578 20 C 4.272326 4.486722 3.129886 2.580404 1.394439 21 C 5.617250 4.626157 2.490456 1.476975 2.480279 22 C 6.768271 5.485379 3.508328 2.567708 3.708383 23 C 8.743607 7.113911 5.516581 4.729609 5.961371 24 C 8.945436 7.553750 5.586539 4.790475 5.882520 25 C 10.300637 8.972408 6.902391 6.157143 7.164949 26 C 11.394503 9.921178 7.996757 7.284429 8.372457 27 C 12.660643 11.245514 9.237254 8.547610 9.577709 28 C 12.942826 11.707377 9.525602 8.844335 9.743068 29 C 11.996407 10.921347 8.632364 7.946851 8.731871 30 C 10.656264 9.554864 7.294170 6.573783 7.396043 31 C 14.310973 13.110059 10.894719 10.235525 11.097075 32 H 1.081412 3.130969 4.455193 5.214548 4.710910 33 H 3.148536 1.080198 2.848792 3.354782 4.041315 34 H 4.213105 3.476316 3.751802 2.774816 2.171163 35 H 5.411902 6.286635 6.087664 5.451356 3.892410 36 H 5.901720 5.250939 2.937232 2.194511 2.702104 37 H 9.567778 7.825181 6.417004 5.676608 6.928026 38 H 11.351652 9.735537 8.015161 7.317597 8.494394 39 H 13.518734 12.018138 10.103539 9.430471 10.507033 40 H 12.400555 11.477645 9.108108 8.449694 9.109184 41 H 9.967884 9.032505 6.689917 5.971635 6.660321 42 H 3.761388 3.344296 1.088327 2.184135 2.840454 43 H 4.132050 2.785915 1.092780 2.156922 3.467322 16 17 18 19 20 16 C 0.000000 17 C 1.388245 0.000000 18 C 2.435134 1.396232 0.000000 19 C 2.784557 2.382147 1.380166 0.000000 20 C 2.396109 2.731780 2.385080 1.369300 0.000000 21 C 3.618086 4.776358 5.095140 4.359619 3.052389 22 C 4.639437 5.856525 6.295964 5.645391 4.385790 23 C 6.642735 7.909396 8.526925 8.007593 6.782561 24 C 6.752795 7.920934 8.319733 7.636275 6.439419 25 C 8.074950 9.173094 9.463590 8.710397 7.569684 26 C 9.201971 10.343961 10.727240 10.033684 8.878169 27 C 10.442133 11.533677 11.834272 11.090910 9.977951 28 C 10.691882 11.687607 11.826044 10.991701 9.952150 29 C 9.744135 10.670041 10.696617 9.801397 8.807897 30 C 8.406623 9.377287 9.464954 8.595515 7.547461 31 C 12.055942 13.012898 13.095597 12.236516 11.239498 32 H 4.639613 4.685575 4.857653 4.890271 4.799999 33 H 4.056553 5.136215 6.054491 6.014130 5.108663 34 H 1.083201 2.136591 3.404169 3.866539 3.393435 35 H 3.403047 2.142989 1.089149 2.176135 3.390166 36 H 3.991726 4.933327 4.949668 3.989057 2.740713 37 H 7.513189 8.792609 9.487278 9.030042 7.814459 38 H 9.228301 10.433061 10.947566 10.341898 9.151942 39 H 11.324354 12.443616 12.803866 12.097884 10.971366 40 H 10.163364 10.994752 10.887660 9.931983 9.024751 41 H 7.731789 8.627366 8.603931 7.672975 6.670158 42 H 4.038835 4.978574 5.062483 4.154720 2.933576 43 H 4.374858 5.592604 6.074997 5.439423 4.164725 21 22 23 24 25 21 C 0.000000 22 C 1.380071 0.000000 23 C 3.794840 2.431586 0.000000 24 C 3.530396 2.226056 1.403019 0.000000 25 C 4.806703 3.603152 2.544086 1.465286 0.000000 26 C 6.021419 4.725979 3.002812 2.502033 1.402800 27 C 7.222961 5.984686 4.386790 3.770896 2.422790 28 C 7.426934 6.336291 5.207040 4.263476 2.798332 29 C 6.485543 5.554401 4.963038 3.754619 2.422837 30 C 5.119393 4.171561 3.792423 2.478328 1.403412 31 C 8.803390 7.745803 6.605685 5.688100 4.222968 32 H 6.533174 7.740253 9.779688 9.931946 11.266590 33 H 4.652139 5.262812 6.573163 7.190993 8.630199 34 H 3.915667 4.709710 6.421623 6.752838 8.134581 35 H 6.147667 7.326268 9.532122 9.297407 10.397366 36 H 1.084999 2.084962 4.462331 3.870666 4.928712 37 H 4.842070 3.495371 1.081602 2.236647 2.927983 38 H 6.194552 4.833457 2.688910 2.736931 2.166056 39 H 8.155715 6.872143 5.038952 4.647220 3.406732 40 H 6.972928 6.200230 5.911529 4.624683 3.407464 41 H 4.494822 3.786343 4.071806 2.670235 2.149308 42 H 2.683764 3.809369 5.953991 5.780769 6.968742 43 H 2.784450 3.414088 5.049311 5.266991 6.580617 26 27 28 29 30 26 C 0.000000 27 C 1.384629 0.000000 28 C 2.411794 1.403421 0.000000 29 C 2.792030 2.430760 1.404093 0.000000 30 C 2.418421 2.791769 2.411575 1.383837 0.000000 31 C 3.713400 2.448880 1.424637 2.450707 3.713900 32 H 12.394451 13.643335 13.874277 12.881783 11.556043 33 H 9.463629 10.816264 11.395231 10.720107 9.354920 34 H 9.148291 10.440413 10.827106 9.991484 8.635936 35 H 11.666236 12.739763 12.682949 11.529822 10.339252 36 H 6.254917 7.331141 7.328842 6.238154 4.937177 37 H 2.860687 4.191079 5.246990 5.290757 4.308391 38 H 1.085048 2.130553 3.388780 3.877002 3.408394 39 H 2.147309 1.084344 2.158880 3.412447 3.876093 40 H 3.876613 3.412260 2.159188 1.084606 2.147423 41 H 3.397223 3.876093 3.398610 2.145874 1.084406 42 H 8.145588 9.299471 9.439835 8.449148 7.165573 43 H 7.553739 8.811629 9.209617 8.435276 7.114177 31 32 33 34 35 31 C 0.000000 32 H 15.228110 0.000000 33 H 12.808403 4.164136 0.000000 34 H 12.216493 4.935179 3.589746 0.000000 35 H 13.919418 5.386613 6.996899 4.274237 0.000000 36 H 8.643664 6.717002 5.448323 4.528300 5.949218 37 H 6.572165 10.621517 7.176779 7.186563 10.484559 38 H 4.577371 12.383866 9.172723 9.049494 11.911342 39 H 2.671273 14.521894 11.522218 11.255482 13.715344 40 H 2.673236 13.233798 11.363234 10.509574 11.666137 41 H 4.593563 10.819422 8.944517 8.074368 9.456514 42 H 10.759786 4.605696 3.834703 4.499764 6.087030 43 H 10.581412 5.162516 2.768056 4.406563 7.144853 36 37 38 39 40 36 H 0.000000 37 H 5.541056 0.000000 38 H 6.601265 2.178673 0.000000 39 H 8.330651 4.630427 2.454524 0.000000 40 H 6.568028 6.318442 4.961553 4.306502 0.000000 41 H 4.132260 4.798636 4.301444 4.960432 2.480024 42 H 2.718351 6.914619 8.294017 10.217177 8.813608 43 H 3.393095 5.857557 7.480497 9.613714 8.997318 41 42 43 41 H 0.000000 42 H 6.461502 0.000000 43 H 6.643135 1.781815 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): 0.3450231 0.0570252 0.0542936 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 2809.4520720329 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-23567.chk" B after Tr= 0.000018 -0.000009 0.000005 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 3.11D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 4.94D-15 for 2300 2121. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1901. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2143 394. Error on total polarization charges = 0.00968 SCF Done: E(RM06L) = -1754.61722688 A.U. after 4 cycles NFock= 4 Conv=0.68D-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 -0.000001430 0.000000163 0.000000684 2 9 0.000001982 -0.000000064 -0.000000755 3 9 0.000002123 -0.000000752 -0.000000255 4 8 -0.000000119 -0.000000608 0.000000433 5 1 -0.000000339 -0.000000059 0.000000146 6 7 0.000001074 -0.000002415 0.000001240 7 7 0.000001520 -0.000002196 0.000000772 8 7 0.000001256 -0.000001895 0.000001036 9 7 -0.000000613 0.000000488 0.000000046 10 7 -0.000002531 0.000002863 -0.000001061 11 6 0.000002204 -0.000002604 0.000001072 12 6 0.000000475 -0.000002086 0.000001188 13 6 0.000000728 -0.000001520 0.000000789 14 6 0.000000504 -0.000000685 0.000000118 15 6 0.000001380 -0.000000570 -0.000000047 16 6 0.000001271 -0.000000345 -0.000000317 17 6 0.000001982 -0.000000199 -0.000000627 18 6 0.000002717 -0.000000450 -0.000000984 19 6 0.000002809 0.000000118 -0.000000778 20 6 0.000002113 -0.000000633 -0.000000296 21 6 0.000000266 -0.000000170 0.000000109 22 6 -0.000000560 0.000000092 0.000000076 23 6 -0.000002051 0.000000748 0.000000117 24 6 -0.000001365 0.000000811 -0.000000123 25 6 -0.000001643 0.000001236 -0.000000353 26 6 -0.000002533 0.000001563 -0.000000152 27 6 -0.000002745 0.000001914 -0.000000361 28 6 -0.000002115 0.000002083 -0.000000682 29 6 -0.000001254 0.000001855 -0.000000831 30 6 -0.000001028 0.000001392 -0.000000613 31 6 -0.000002352 0.000002544 -0.000000826 32 1 0.000002525 -0.000002794 0.000001009 33 1 -0.000000065 -0.000001965 0.000001388 34 1 0.000000718 -0.000000293 -0.000000077 35 1 0.000003315 -0.000000042 -0.000001210 36 1 0.000000807 -0.000000086 -0.000000210 37 1 -0.000002665 0.000000953 0.000000330 38 1 -0.000003030 0.000001451 0.000000172 39 1 -0.000003415 0.000002142 -0.000000199 40 1 -0.000000777 0.000001982 -0.000001075 41 1 -0.000000387 0.000001243 -0.000000705 42 1 0.000001148 -0.000001561 0.000000677 43 1 0.000000102 -0.000001647 0.000001136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003415 RMS 0.000001406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000052 Search for a local minimum. Step number 26 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 26 DE= 2.36D-11 DEPred=-3.64D-12 R=-6.49D+00 Trust test=-6.49D+00 RLast= 4.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00243 0.00567 0.00692 0.00954 0.01139 Eigenvalues --- 0.01244 0.01521 0.01583 0.01667 0.01797 Eigenvalues --- 0.01805 0.01828 0.01976 0.02041 0.02047 Eigenvalues --- 0.02061 0.02120 0.02127 0.02137 0.02170 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02245 Eigenvalues --- 0.02271 0.02283 0.02381 0.02437 0.02455 Eigenvalues --- 0.02465 0.02584 0.03591 0.04603 0.05273 Eigenvalues --- 0.05527 0.05933 0.06590 0.07075 0.07541 Eigenvalues --- 0.08488 0.08555 0.09216 0.12680 0.13349 Eigenvalues --- 0.15214 0.15498 0.15859 0.15982 0.16001 Eigenvalues --- 0.16003 0.16005 0.16032 0.16049 0.16152 Eigenvalues --- 0.16460 0.17480 0.20345 0.21544 0.22121 Eigenvalues --- 0.22926 0.23111 0.23390 0.23647 0.23913 Eigenvalues --- 0.24044 0.24222 0.24623 0.24952 0.24983 Eigenvalues --- 0.25036 0.25132 0.25840 0.26089 0.26254 Eigenvalues --- 0.26615 0.30647 0.32188 0.33940 0.34074 Eigenvalues --- 0.34278 0.34647 0.34855 0.35030 0.35100 Eigenvalues --- 0.35144 0.35187 0.35283 0.35479 0.35660 Eigenvalues --- 0.35843 0.36357 0.36871 0.37719 0.39676 Eigenvalues --- 0.40410 0.41413 0.41619 0.41835 0.42310 Eigenvalues --- 0.43340 0.43887 0.44406 0.45098 0.45378 Eigenvalues --- 0.45761 0.46462 0.46666 0.46780 0.48886 Eigenvalues --- 0.48950 0.50903 0.51183 0.51556 0.52256 Eigenvalues --- 0.53098 0.54197 0.54657 0.55056 0.56093 Eigenvalues --- 0.59047 0.65713 1.22482 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.80647442D-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= 2.42995134D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000237 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 3.37611 -0.00000 0.00000 -0.00000 -0.00000 3.37611 R2 3.19210 -0.00000 0.00000 -0.00000 -0.00000 3.19210 R3 2.55260 0.00000 0.00000 0.00000 0.00000 2.55260 R4 2.59534 0.00000 0.00000 0.00000 0.00000 2.59534 R5 1.82744 0.00000 0.00000 0.00000 0.00000 1.82744 R6 2.67661 0.00000 0.00000 -0.00000 -0.00000 2.67661 R7 2.57146 -0.00000 0.00000 -0.00000 -0.00000 2.57146 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.57349 -0.00000 0.00000 -0.00000 -0.00000 2.57349 R10 2.50387 0.00000 0.00000 0.00000 0.00000 2.50387 R11 2.55155 0.00000 0.00000 0.00000 0.00000 2.55155 R12 2.72704 -0.00000 0.00000 -0.00000 -0.00000 2.72704 R13 2.54021 0.00000 0.00000 0.00000 0.00000 2.54021 R14 2.53741 -0.00000 0.00000 -0.00000 -0.00000 2.53741 R15 2.20883 -0.00000 0.00000 -0.00000 -0.00000 2.20883 R16 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R17 2.04128 0.00000 0.00000 0.00000 0.00000 2.04128 R18 2.93074 -0.00000 0.00000 0.00000 0.00000 2.93074 R19 2.05664 0.00000 0.00000 0.00000 0.00000 2.05664 R20 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R21 2.94909 -0.00000 0.00000 -0.00000 -0.00000 2.94909 R22 2.79108 0.00000 0.00000 0.00000 0.00000 2.79108 R23 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R24 2.63511 0.00000 0.00000 0.00000 0.00000 2.63511 R25 2.62340 0.00000 0.00000 0.00000 0.00000 2.62340 R26 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R27 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R28 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R29 2.05819 0.00000 0.00000 0.00000 0.00000 2.05819 R30 2.58760 0.00000 0.00000 0.00000 0.00000 2.58760 R31 2.60796 0.00000 0.00000 0.00000 0.00000 2.60796 R32 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R33 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R34 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R35 2.76899 -0.00000 0.00000 -0.00000 -0.00000 2.76899 R36 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R37 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R38 2.61657 -0.00000 0.00000 -0.00000 -0.00000 2.61657 R39 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 R40 2.65208 0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R42 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R43 2.69217 0.00000 0.00000 0.00000 0.00000 2.69217 R44 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R45 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.54884 -0.00000 0.00000 -0.00000 -0.00000 1.54884 A2 1.89608 -0.00000 0.00000 -0.00000 -0.00000 1.89608 A3 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A4 1.77504 -0.00000 0.00000 -0.00000 -0.00000 1.77504 A5 1.91580 -0.00000 0.00000 -0.00000 -0.00000 1.91580 A6 2.10579 0.00000 0.00000 0.00000 0.00000 2.10579 A7 2.25385 -0.00000 0.00000 -0.00000 -0.00000 2.25385 A8 1.95273 -0.00000 0.00000 -0.00000 -0.00000 1.95273 A9 2.02160 0.00000 0.00000 0.00000 0.00000 2.02160 A10 2.14702 -0.00000 0.00000 0.00000 0.00000 2.14702 A11 2.11452 -0.00000 0.00000 -0.00000 -0.00000 2.11452 A12 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A13 2.21871 -0.00000 0.00000 -0.00000 -0.00000 2.21871 A14 2.13494 -0.00000 0.00000 -0.00000 -0.00000 2.13494 A15 1.94375 -0.00000 0.00000 -0.00000 -0.00000 1.94375 A16 1.88171 0.00000 0.00000 0.00000 0.00000 1.88171 A17 1.91145 0.00000 0.00000 0.00000 0.00000 1.91145 A18 1.92813 0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.88666 0.00000 0.00000 -0.00000 -0.00000 1.88666 A20 1.91214 -0.00000 0.00000 0.00000 0.00000 1.91214 A21 1.81921 0.00000 0.00000 0.00000 0.00000 1.81921 A22 1.94300 -0.00000 0.00000 0.00000 0.00000 1.94300 A23 1.95895 0.00000 0.00000 0.00000 0.00000 1.95895 A24 1.89902 0.00000 0.00000 -0.00000 -0.00000 1.89902 A25 1.93123 -0.00000 0.00000 -0.00000 -0.00000 1.93123 A26 1.91023 -0.00000 0.00000 -0.00000 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2.09196 A64 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A65 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A66 2.09572 0.00000 0.00000 -0.00000 -0.00000 2.09572 A67 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A68 2.09112 0.00000 0.00000 -0.00000 -0.00000 2.09112 A69 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A70 2.10737 0.00000 0.00000 0.00000 0.00000 2.10737 A71 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A72 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14160 0.00000 0.00000 -0.00000 -0.00000 3.14160 A74 3.14176 -0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 -0.01462 0.00000 0.00000 0.00000 0.00000 -0.01462 D2 3.06957 0.00000 0.00000 0.00000 0.00000 3.06957 D3 0.00536 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D4 3.13752 -0.00000 0.00000 -0.00000 -0.00000 3.13752 D5 -2.98219 0.00000 0.00000 0.00000 0.00000 -2.98218 D6 -0.93784 0.00000 0.00000 0.00000 0.00000 -0.93784 D7 1.21029 0.00000 0.00000 0.00000 0.00000 1.21029 D8 0.00322 -0.00000 0.00000 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0.20843 0.00000 0.00000 0.00000 0.00000 0.20843 D46 -2.95860 0.00000 0.00000 0.00000 0.00000 -2.95860 D47 -1.81572 0.00000 0.00000 0.00000 0.00000 -1.81572 D48 1.30044 0.00000 0.00000 0.00000 0.00000 1.30044 D49 2.37489 0.00000 0.00000 0.00000 0.00000 2.37489 D50 -0.79214 0.00000 0.00000 0.00000 0.00000 -0.79214 D51 -3.04056 0.00000 0.00000 0.00000 0.00000 -3.04056 D52 0.04455 0.00000 0.00000 0.00000 0.00000 0.04455 D53 -0.01759 0.00000 0.00000 0.00000 0.00000 -0.01759 D54 3.06753 0.00000 0.00000 0.00000 0.00000 3.06753 D55 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D56 3.06894 -0.00000 0.00000 -0.00000 -0.00000 3.06894 D57 -3.03136 0.00000 0.00000 0.00000 0.00000 -3.03136 D58 0.04824 -0.00000 0.00000 -0.00000 -0.00000 0.04824 D59 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D60 -0.03639 0.00000 0.00000 0.00000 0.00000 -0.03639 D61 0.05688 -0.00000 0.00000 -0.00000 -0.00000 0.05688 D62 -3.12300 0.00000 0.00000 0.00000 0.00000 -3.12299 D63 -3.12012 0.00000 0.00000 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D82 -3.08172 0.00000 0.00000 0.00000 0.00000 -3.08172 D83 3.14029 -0.00000 0.00000 -0.00000 -0.00000 3.14029 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 -3.13428 0.00000 0.00000 0.00000 0.00000 -3.13428 D87 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D88 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 D89 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D90 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D93 3.13538 -0.00000 0.00000 -0.00000 -0.00000 3.13538 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D96 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 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 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D100 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D101 3.14040 -0.00000 0.00000 -0.00000 -0.00000 3.14040 D102 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D103 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 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 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.976929D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175962 5.357288 7.775221 2 9 0 0.039404 7.367734 1.070632 3 9 0 2.829272 10.167661 4.825037 4 8 0 2.569316 5.935558 5.052300 5 1 0 1.619742 5.752633 5.048032 6 7 0 4.945934 6.168568 1.651674 7 7 0 4.798789 8.215011 2.635924 8 7 0 4.641411 7.222428 3.554947 9 7 0 1.773143 7.738234 8.786738 10 7 0 0.082699 9.097374 16.079639 11 6 0 4.981369 7.522584 1.521113 12 6 0 4.720373 6.019792 2.946242 13 6 0 4.279763 7.531729 4.917313 14 6 0 2.760206 7.335115 5.157145 15 6 0 1.972727 8.099987 4.047958 16 6 0 1.291155 7.382840 3.062873 17 6 0 0.697459 8.074009 2.015478 18 6 0 0.724653 9.467921 1.939756 19 6 0 1.427004 10.159640 2.905722 20 6 0 2.046298 9.487051 3.925076 21 6 0 2.370741 7.854589 6.483764 22 6 0 2.086706 7.135439 7.626892 23 6 0 1.806373 5.512884 9.416121 24 6 0 1.626387 6.854086 9.786584 25 6 0 1.295658 7.315178 11.137539 26 6 0 1.202046 6.420518 12.213954 27 6 0 0.890006 6.872948 13.484833 28 6 0 0.665100 8.241126 13.701846 29 6 0 0.757445 9.145120 12.631452 30 6 0 1.070083 8.681430 11.365650 31 6 0 0.345096 8.711459 15.007977 32 1 0 5.156257 8.019068 0.576460 33 1 0 4.611182 5.090757 3.486428 34 1 0 1.257475 6.300170 3.066620 35 1 0 0.163143 9.958259 1.145703 36 1 0 2.317800 8.932537 6.595339 37 1 0 1.725756 4.634263 10.041731 38 1 0 1.378351 5.360113 12.066346 39 1 0 0.820463 6.176376 14.312936 40 1 0 0.583392 10.202042 12.801720 41 1 0 1.144027 9.372112 10.532927 42 1 0 4.565396 8.563795 5.111500 43 1 0 4.819434 6.868571 5.597861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318353 0.000000 3 F 5.680677 5.451469 0.000000 4 O 2.811303 4.930037 4.246165 0.000000 5 H 2.811269 4.574466 4.583139 0.967042 0.000000 6 N 6.769693 5.084256 5.526594 4.155341 4.771981 7 N 6.438802 5.081316 3.533279 4.000666 4.689127 8 N 5.231433 5.231769 3.683935 2.862110 3.676967 9 N 2.618078 7.917160 4.765773 4.222506 4.236043 10 N 9.345231 15.108402 11.634226 11.738081 11.629537 11 C 7.188371 4.964870 4.748039 4.561352 5.183862 12 C 5.498362 5.219802 4.930615 3.011581 3.755371 13 C 4.161948 5.727521 3.010079 2.343419 3.202808 14 C 3.332786 4.909523 2.852785 1.416401 1.953667 15 C 4.632082 3.624694 2.369134 2.459547 2.575814 16 C 5.204995 2.352899 3.636791 2.772389 2.589673 17 C 6.537674 1.350776 4.101418 4.159220 3.928840 18 C 7.283972 2.373969 3.639217 5.056510 4.926046 19 C 6.880083 3.617696 2.377013 4.873965 4.903912 20 C 5.647599 4.082522 1.373393 3.762617 3.922864 21 C 2.818211 5.913896 2.883041 2.402333 2.653968 22 C 1.786558 6.872406 4.194778 2.881172 2.963229 23 C 1.689189 8.729825 6.617501 4.450131 4.378642 24 C 2.566714 8.874130 6.086351 4.913885 4.864886 25 C 3.989166 10.145125 7.094808 6.368335 6.295130 26 C 4.667046 11.243780 8.443047 7.307113 7.209089 27 C 6.045707 12.453141 9.466147 8.649069 8.542085 28 C 6.761961 12.676825 9.337715 9.151849 9.054968 29 C 6.320035 11.718671 8.141140 8.427794 8.352291 30 C 5.016380 10.429549 6.934208 7.045985 6.985146 31 C 8.180177 14.005307 10.582245 10.572052 10.468040 32 H 8.233432 5.181760 5.299219 5.573726 6.135033 33 H 4.939138 5.649943 5.544550 2.708295 3.438808 34 H 4.889127 2.570479 4.529908 2.407653 2.087350 35 H 8.316903 2.594565 4.548581 6.101908 5.919218 36 H 3.767578 6.177547 2.218356 3.380253 3.604612 37 H 2.421264 9.528708 7.684409 5.224882 5.118498 38 H 4.364625 11.257400 8.812165 7.137674 7.033425 39 H 6.726812 13.318709 10.487415 9.427399 9.308965 40 H 7.160560 12.080880 8.286895 9.066438 8.999497 41 H 4.978820 9.735130 6.004411 6.624094 6.588703 42 H 4.804840 6.184156 2.380877 3.300828 4.072288 43 H 3.743370 6.602549 3.929631 2.496233 3.433024 6 7 8 9 10 6 N 0.000000 7 N 2.275594 0.000000 8 N 2.196771 1.361834 0.000000 9 N 7.964897 6.871271 5.988710 0.000000 10 N 15.504680 14.274226 13.459761 7.608631 0.000000 11 C 1.360757 1.324989 2.083782 7.945346 15.441101 12 C 1.322466 2.218430 1.350220 6.763919 14.264139 13 C 3.600887 2.437416 1.443086 4.615001 12.027639 14 C 4.292617 3.359552 2.473594 3.782954 11.383122 15 C 4.279313 3.161281 2.852199 4.756756 12.219997 16 C 4.101628 3.630191 3.389997 5.755106 13.184695 17 C 4.670396 4.150391 4.318554 6.864387 14.114738 18 C 5.365440 4.318914 4.795005 7.139489 14.159296 19 C 5.466640 3.901705 4.402399 6.369409 13.284866 20 C 4.958687 3.294876 3.464119 5.173851 12.318318 21 C 5.729169 4.564120 3.759460 2.382089 9.942860 22 C 6.694270 5.781923 4.807787 1.344219 8.905849 23 C 8.400797 7.888416 6.731518 2.312879 7.760290 24 C 8.812837 7.940290 6.932485 1.342739 6.856956 25 C 10.228434 9.238998 8.288447 2.435823 5.391831 26 C 11.209011 10.387272 9.351507 3.715957 4.833427 27 C 12.528781 11.609416 10.620631 4.858060 3.511813 28 C 12.954833 11.812820 10.945700 5.063492 2.593501 29 C 12.122657 10.821651 10.058075 4.218151 3.513909 30 C 10.756301 9.504152 8.711495 2.834555 4.834214 31 C 14.353565 13.158630 12.322638 6.456803 1.168863 32 H 2.150506 2.099421 3.125874 8.884424 16.347853 33 H 2.154079 3.243380 2.132986 6.569390 13.969577 34 H 3.952736 4.048830 3.541193 5.920615 13.362002 35 H 6.123141 5.171932 5.774436 8.118252 14.958944 36 H 6.243912 4.727274 4.191374 2.554455 9.745501 37 H 9.116836 8.781302 7.568224 3.348416 7.686047 38 H 11.038417 10.429895 9.303746 4.070277 5.634922 39 H 13.316423 12.503428 11.464213 5.821156 3.492530 40 H 12.634248 11.183080 10.528458 4.858595 3.495101 41 H 10.178106 8.778316 8.095989 2.472756 5.654017 42 H 4.225200 2.510896 2.056186 4.688880 11.860832 43 H 4.009788 3.253674 2.080962 4.495012 11.716308 11 12 13 14 15 11 C 0.000000 12 C 2.087461 0.000000 13 C 3.467926 2.522938 0.000000 14 C 4.264908 3.234258 1.550880 0.000000 15 C 3.971180 3.618086 2.530041 1.560591 0.000000 16 C 4.001778 3.692024 3.520354 2.558586 1.396149 17 C 4.347453 4.611937 4.641941 3.830269 2.399575 18 C 4.698854 5.372931 5.025285 4.363934 2.805967 19 C 4.637318 5.290204 4.369284 3.850230 2.417579 20 C 4.272331 4.486723 3.129885 2.580404 1.394439 21 C 5.617252 4.626156 2.490456 1.476975 2.480279 22 C 6.768271 5.485377 3.508328 2.567708 3.708384 23 C 8.743606 7.113908 5.516581 4.729609 5.961371 24 C 8.945436 7.553747 5.586538 4.790475 5.882521 25 C 10.300637 8.972405 6.902390 6.157143 7.164949 26 C 11.394502 9.921174 7.996755 7.284429 8.372458 27 C 12.660643 11.245510 9.237253 8.547610 9.577709 28 C 12.942827 11.707374 9.525600 8.844335 9.743068 29 C 11.996407 10.921345 8.632363 7.946851 8.731871 30 C 10.656265 9.554861 7.294169 6.573782 7.396043 31 C 14.310973 13.110056 10.894717 10.235525 11.097076 32 H 1.081412 3.130969 4.455193 5.214549 4.710914 33 H 3.148536 1.080198 2.848792 3.354780 4.041314 34 H 4.213108 3.476315 3.751803 2.774816 2.171163 35 H 5.411908 6.286637 6.087663 5.451356 3.892410 36 H 5.901723 5.250938 2.937232 2.194512 2.702103 37 H 9.567777 7.825177 6.417003 5.676608 6.928026 38 H 11.351650 9.735533 8.015160 7.317597 8.494394 39 H 13.518733 12.018134 10.103537 9.430471 10.507033 40 H 12.400557 11.477643 9.108107 8.449694 9.109184 41 H 9.967886 9.032502 6.689916 5.971635 6.660320 42 H 3.761388 3.344296 1.088327 2.184135 2.840452 43 H 4.132049 2.785916 1.092780 2.156922 3.467322 16 17 18 19 20 16 C 0.000000 17 C 1.388245 0.000000 18 C 2.435134 1.396232 0.000000 19 C 2.784558 2.382148 1.380167 0.000000 20 C 2.396109 2.731780 2.385080 1.369300 0.000000 21 C 3.618086 4.776358 5.095140 4.359620 3.052389 22 C 4.639437 5.856526 6.295965 5.645392 4.385790 23 C 6.642736 7.909397 8.526926 8.007594 6.782561 24 C 6.752796 7.920935 8.319734 7.636276 6.439418 25 C 8.074951 9.173095 9.463591 8.710398 7.569684 26 C 9.201972 10.343962 10.727241 10.033685 8.878169 27 C 10.442134 11.533678 11.834273 11.090911 9.977950 28 C 10.691883 11.687608 11.826045 10.991702 9.952149 29 C 9.744135 10.670041 10.696617 9.801397 8.807896 30 C 8.406623 9.377288 9.464954 8.595515 7.547460 31 C 12.055943 13.012899 13.095598 12.236516 11.239498 32 H 4.639617 4.685581 4.857661 4.890279 4.800005 33 H 4.056553 5.136216 6.054491 6.014131 5.108663 34 H 1.083201 2.136591 3.404169 3.866540 3.393435 35 H 3.403047 2.142988 1.089149 2.176135 3.390166 36 H 3.991726 4.933326 4.949667 3.989057 2.740712 37 H 7.513190 8.792610 9.487278 9.030043 7.814459 38 H 9.228302 10.433063 10.947567 10.341899 9.151942 39 H 11.324355 12.443617 12.803867 12.097885 10.971366 40 H 10.163365 10.994752 10.887660 9.931982 9.024750 41 H 7.731789 8.627366 8.603931 7.672975 6.670157 42 H 4.038834 4.978572 5.062481 4.154718 2.933574 43 H 4.374859 5.592605 6.074996 5.439423 4.164724 21 22 23 24 25 21 C 0.000000 22 C 1.380071 0.000000 23 C 3.794840 2.431586 0.000000 24 C 3.530396 2.226056 1.403019 0.000000 25 C 4.806702 3.603152 2.544086 1.465286 0.000000 26 C 6.021419 4.725978 3.002812 2.502033 1.402800 27 C 7.222961 5.984686 4.386790 3.770896 2.422790 28 C 7.426933 6.336291 5.207039 4.263476 2.798332 29 C 6.485542 5.554401 4.963037 3.754619 2.422837 30 C 5.119393 4.171561 3.792423 2.478327 1.403412 31 C 8.803390 7.745802 6.605685 5.688100 4.222968 32 H 6.533177 7.740255 9.779687 9.931947 11.266591 33 H 4.652136 5.262808 6.573158 7.190988 8.630194 34 H 3.915667 4.709711 6.421625 6.752839 8.134582 35 H 6.147667 7.326269 9.532123 9.297408 10.397367 36 H 1.084999 2.084962 4.462330 3.870666 4.928712 37 H 4.842070 3.495371 1.081602 2.236647 2.927983 38 H 6.194552 4.833457 2.688910 2.736931 2.166056 39 H 8.155715 6.872143 5.038952 4.647220 3.406732 40 H 6.972928 6.200230 5.911529 4.624683 3.407464 41 H 4.494822 3.786342 4.071806 2.670235 2.149308 42 H 2.683764 3.809370 5.953992 5.780769 6.968742 43 H 2.784449 3.414087 5.049310 5.266988 6.580614 26 27 28 29 30 26 C 0.000000 27 C 1.384628 0.000000 28 C 2.411794 1.403421 0.000000 29 C 2.792030 2.430760 1.404093 0.000000 30 C 2.418421 2.791768 2.411575 1.383837 0.000000 31 C 3.713400 2.448880 1.424637 2.450707 3.713900 32 H 12.394451 13.643335 13.874278 12.881784 11.556044 33 H 9.463624 10.816259 11.395226 10.720103 9.354916 34 H 9.148293 10.440415 10.827107 9.991485 8.635937 35 H 11.666238 12.739764 12.682951 11.529822 10.339252 36 H 6.254916 7.331141 7.328841 6.238153 4.937177 37 H 2.860687 4.191079 5.246990 5.290757 4.308391 38 H 1.085048 2.130553 3.388779 3.877002 3.408394 39 H 2.147309 1.084344 2.158879 3.412447 3.876093 40 H 3.876613 3.412260 2.159188 1.084606 2.147423 41 H 3.397223 3.876093 3.398610 2.145874 1.084406 42 H 8.145588 9.299470 9.439834 8.449148 7.165573 43 H 7.553736 8.811626 9.209613 8.435273 7.114174 31 32 33 34 35 31 C 0.000000 32 H 15.228111 0.000000 33 H 12.808398 4.164136 0.000000 34 H 12.216495 4.935181 3.589745 0.000000 35 H 13.919420 5.386621 6.996900 4.274237 0.000000 36 H 8.643663 6.717006 5.448321 4.528300 5.949217 37 H 6.572164 10.621516 7.176773 7.186564 10.484560 38 H 4.577371 12.383865 9.172718 9.049496 11.911344 39 H 2.671273 14.521893 11.522213 11.255484 13.715346 40 H 2.673236 13.233800 11.363230 10.509575 11.666138 41 H 4.593563 10.819425 8.944513 8.074369 9.456515 42 H 10.759785 4.605696 3.834703 4.499764 6.087027 43 H 10.581409 5.162515 2.768057 4.406564 7.144853 36 37 38 39 40 36 H 0.000000 37 H 5.541055 0.000000 38 H 6.601265 2.178673 0.000000 39 H 8.330650 4.630427 2.454524 0.000000 40 H 6.568027 6.318441 4.961553 4.306502 0.000000 41 H 4.132260 4.798635 4.301444 4.960432 2.480024 42 H 2.718352 6.914619 8.294017 10.217177 8.813608 43 H 3.393094 5.857556 7.480495 9.613710 8.997314 41 42 43 41 H 0.000000 42 H 6.461502 0.000000 43 H 6.643133 1.781815 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): 0.3450229 0.0570252 0.0542936 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 2809.4520254744 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-23567.chk" B after Tr= -0.000001 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 1475. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2300 2121. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1091. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2661 628. Error on total polarization charges = 0.00968 SCF Done: E(RM06L) = -1754.61722688 A.U. after 5 cycles NFock= 5 Conv=0.32D-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 -0.000001573 0.000000178 0.000000236 2 9 0.000002020 0.000000011 -0.000000689 3 9 0.000002009 -0.000000801 -0.000000349 4 8 -0.000000199 -0.000000591 0.000000503 5 1 -0.000000282 -0.000000086 0.000000191 6 7 0.000001278 -0.000002488 0.000001308 7 7 0.000002368 -0.000002216 0.000000899 8 7 0.000000757 -0.000001942 0.000000888 9 7 -0.000000593 0.000000654 -0.000000370 10 7 -0.000002531 0.000002866 -0.000001056 11 6 0.000001503 -0.000002446 0.000000981 12 6 0.000000786 -0.000002138 0.000001305 13 6 0.000000592 -0.000001513 0.000000767 14 6 0.000000485 -0.000000526 0.000000326 15 6 0.000001259 -0.000000441 -0.000000246 16 6 0.000001296 -0.000000253 -0.000000250 17 6 0.000002047 -0.000000123 -0.000000623 18 6 0.000002838 -0.000000112 -0.000000788 19 6 0.000002729 -0.000000780 -0.000000817 20 6 0.000002126 -0.000000359 -0.000000390 21 6 0.000000312 -0.000000204 -0.000000008 22 6 -0.000000396 0.000000244 0.000000023 23 6 -0.000001874 0.000000601 0.000000360 24 6 -0.000001505 0.000000848 0.000000041 25 6 -0.000001697 0.000001322 -0.000000208 26 6 -0.000002533 0.000001535 -0.000000064 27 6 -0.000002753 0.000001968 -0.000000312 28 6 -0.000002121 0.000002117 -0.000000672 29 6 -0.000001262 0.000001819 -0.000000796 30 6 -0.000001057 0.000001463 -0.000000595 31 6 -0.000002341 0.000002520 -0.000000878 32 1 0.000002510 -0.000002786 0.000000983 33 1 -0.000000062 -0.000001944 0.000001369 34 1 0.000000718 -0.000000273 -0.000000086 35 1 0.000003334 -0.000000089 -0.000001162 36 1 0.000000799 -0.000000187 -0.000000200 37 1 -0.000002685 0.000000725 0.000000513 38 1 -0.000003021 0.000001360 0.000000130 39 1 -0.000003418 0.000002132 -0.000000209 40 1 -0.000000768 0.000001973 -0.000001082 41 1 -0.000000377 0.000001242 -0.000000727 42 1 0.000001158 -0.000001635 0.000000676 43 1 0.000000126 -0.000001642 0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003418 RMS 0.000001406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000051 Search for a local minimum. Step number 27 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 27 DE= -1.68D-11 DEPred=-2.98D-12 R= 5.65D+00 Trust test= 5.65D+00 RLast= 1.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00243 0.00574 0.00674 0.00954 0.01143 Eigenvalues --- 0.01247 0.01522 0.01584 0.01660 0.01797 Eigenvalues --- 0.01804 0.01828 0.01976 0.02041 0.02047 Eigenvalues --- 0.02063 0.02120 0.02127 0.02137 0.02170 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02245 Eigenvalues --- 0.02273 0.02279 0.02380 0.02438 0.02455 Eigenvalues --- 0.02467 0.02626 0.03582 0.04602 0.05280 Eigenvalues --- 0.05527 0.05920 0.06589 0.07078 0.07538 Eigenvalues --- 0.08491 0.08555 0.09223 0.12675 0.13396 Eigenvalues --- 0.15215 0.15466 0.15862 0.15982 0.16000 Eigenvalues --- 0.16003 0.16005 0.16033 0.16051 0.16154 Eigenvalues --- 0.16441 0.17484 0.20341 0.21519 0.22120 Eigenvalues --- 0.22930 0.23128 0.23347 0.23640 0.23919 Eigenvalues --- 0.24040 0.24208 0.24632 0.24951 0.24981 Eigenvalues --- 0.25038 0.25135 0.25852 0.26090 0.26259 Eigenvalues --- 0.26645 0.30629 0.32181 0.33924 0.34084 Eigenvalues --- 0.34257 0.34653 0.34855 0.35028 0.35101 Eigenvalues --- 0.35145 0.35186 0.35283 0.35474 0.35665 Eigenvalues --- 0.35847 0.36351 0.36790 0.37741 0.39667 Eigenvalues --- 0.40447 0.41423 0.41613 0.41825 0.42314 Eigenvalues --- 0.43367 0.43905 0.44426 0.45074 0.45386 Eigenvalues --- 0.45777 0.46472 0.46668 0.46815 0.48841 Eigenvalues --- 0.48962 0.50892 0.51172 0.51484 0.52173 Eigenvalues --- 0.53099 0.54186 0.54640 0.55064 0.56097 Eigenvalues --- 0.59048 0.65743 1.22480 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-3.73795187D-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= 2.42549451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000295 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 3.37611 0.00000 0.00000 0.00000 0.00000 3.37611 R2 3.19210 0.00000 0.00000 0.00000 0.00000 3.19210 R3 2.55260 -0.00000 0.00000 -0.00000 -0.00000 2.55260 R4 2.59534 -0.00000 0.00000 -0.00000 -0.00000 2.59534 R5 1.82744 -0.00000 0.00000 -0.00000 -0.00000 1.82744 R6 2.67661 0.00000 0.00000 0.00000 0.00000 2.67661 R7 2.57146 0.00000 0.00000 0.00000 0.00000 2.57146 R8 2.49910 0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.57349 0.00000 0.00000 0.00000 0.00000 2.57349 R10 2.50387 -0.00000 0.00000 -0.00000 -0.00000 2.50387 R11 2.55155 -0.00000 0.00000 0.00000 0.00000 2.55155 R12 2.72704 0.00000 0.00000 -0.00000 -0.00000 2.72704 R13 2.54021 -0.00000 0.00000 -0.00000 -0.00000 2.54021 R14 2.53741 0.00000 0.00000 0.00000 0.00000 2.53741 R15 2.20883 -0.00000 0.00000 -0.00000 -0.00000 2.20883 R16 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R17 2.04128 0.00000 0.00000 -0.00000 -0.00000 2.04128 R18 2.93074 0.00000 0.00000 0.00000 0.00000 2.93074 R19 2.05664 -0.00000 0.00000 -0.00000 -0.00000 2.05664 R20 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R21 2.94909 0.00000 0.00000 0.00000 0.00000 2.94909 R22 2.79108 -0.00000 0.00000 -0.00000 -0.00000 2.79108 R23 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R24 2.63511 -0.00000 0.00000 -0.00000 -0.00000 2.63511 R25 2.62340 -0.00000 0.00000 -0.00000 -0.00000 2.62340 R26 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R27 2.63850 -0.00000 0.00000 -0.00000 -0.00000 2.63850 R28 2.60814 -0.00000 0.00000 -0.00000 -0.00000 2.60814 R29 2.05819 -0.00000 0.00000 -0.00000 -0.00000 2.05819 R30 2.58760 -0.00000 0.00000 -0.00000 -0.00000 2.58760 R31 2.60796 -0.00000 0.00000 -0.00000 -0.00000 2.60796 R32 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R33 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R34 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R35 2.76899 0.00000 0.00000 0.00000 0.00000 2.76899 R36 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R37 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R38 2.61657 0.00000 0.00000 0.00000 0.00000 2.61657 R39 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 R40 2.65208 -0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R42 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R43 2.69217 -0.00000 0.00000 -0.00000 -0.00000 2.69217 R44 2.61507 0.00000 0.00000 -0.00000 -0.00000 2.61507 R45 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.54884 0.00000 0.00000 0.00000 0.00000 1.54884 A2 1.89608 0.00000 0.00000 0.00000 0.00000 1.89608 A3 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A4 1.77504 0.00000 0.00000 0.00000 0.00000 1.77504 A5 1.91580 0.00000 0.00000 0.00000 0.00000 1.91580 A6 2.10579 -0.00000 0.00000 -0.00000 -0.00000 2.10579 A7 2.25385 0.00000 0.00000 0.00000 0.00000 2.25385 A8 1.95273 0.00000 0.00000 0.00000 0.00000 1.95273 A9 2.02160 -0.00000 0.00000 -0.00000 -0.00000 2.02160 A10 2.14702 0.00000 0.00000 -0.00000 -0.00000 2.14702 A11 2.11452 0.00000 0.00000 -0.00000 -0.00000 2.11452 A12 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A13 2.21871 0.00000 0.00000 0.00000 0.00000 2.21871 A14 2.13494 0.00000 0.00000 0.00000 0.00000 2.13494 A15 1.94375 0.00000 0.00000 0.00000 0.00000 1.94375 A16 1.88171 -0.00000 0.00000 -0.00000 -0.00000 1.88171 A17 1.91145 -0.00000 0.00000 -0.00000 -0.00000 1.91145 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.88666 0.00000 0.00000 0.00000 0.00000 1.88666 A20 1.91214 0.00000 0.00000 -0.00000 -0.00000 1.91214 A21 1.81921 0.00000 0.00000 -0.00000 -0.00000 1.81921 A22 1.94300 0.00000 0.00000 -0.00000 -0.00000 1.94300 A23 1.95895 -0.00000 0.00000 -0.00000 -0.00000 1.95895 A24 1.89902 -0.00000 0.00000 0.00000 0.00000 1.89902 A25 1.93123 0.00000 0.00000 0.00000 0.00000 1.93123 A26 1.91023 0.00000 0.00000 0.00000 0.00000 1.91023 A27 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A28 2.12179 0.00000 0.00000 0.00000 0.00000 2.12179 A29 2.06522 -0.00000 0.00000 0.00000 0.00000 2.06522 A30 2.07759 -0.00000 0.00000 0.00000 0.00000 2.07759 A31 2.12486 0.00000 0.00000 -0.00000 -0.00000 2.12486 A32 2.07938 -0.00000 0.00000 -0.00000 -0.00000 2.07938 A33 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 A34 2.08696 -0.00000 0.00000 -0.00000 -0.00000 2.08696 A35 2.12896 -0.00000 0.00000 -0.00000 -0.00000 2.12896 A36 2.06270 -0.00000 0.00000 -0.00000 -0.00000 2.06270 A37 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A38 2.14955 0.00000 0.00000 0.00000 0.00000 2.14955 A39 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A40 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 A41 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A42 2.12979 -0.00000 0.00000 -0.00000 -0.00000 2.12979 A43 2.23316 -0.00000 0.00000 -0.00000 -0.00000 2.23316 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.00699 0.00000 0.00000 -0.00000 -0.00000 2.00699 A46 1.96746 0.00000 0.00000 -0.00000 -0.00000 1.96746 A47 2.18601 -0.00000 0.00000 -0.00000 -0.00000 2.18601 A48 2.12825 0.00000 0.00000 0.00000 0.00000 2.12826 A49 1.95263 -0.00000 0.00000 -0.00000 -0.00000 1.95263 A50 2.09828 0.00000 0.00000 0.00000 0.00000 2.09828 A51 2.23223 0.00000 0.00000 0.00000 0.00000 2.23223 A52 2.00294 -0.00000 0.00000 -0.00000 -0.00000 2.00294 A53 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A54 2.18122 -0.00000 0.00000 -0.00000 -0.00000 2.18122 A55 2.11979 -0.00000 0.00000 -0.00000 -0.00000 2.11979 A56 2.08574 0.00000 0.00000 0.00000 0.00000 2.08574 A57 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A58 2.10708 -0.00000 0.00000 -0.00000 -0.00000 2.10708 A59 2.10372 -0.00000 0.00000 -0.00000 -0.00000 2.10372 A60 2.07238 0.00000 0.00000 0.00000 0.00000 2.07238 A61 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A62 2.10076 -0.00000 0.00000 -0.00000 -0.00000 2.10076 A63 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A64 2.09352 0.00000 0.00000 -0.00000 -0.00000 2.09352 A65 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A66 2.09572 -0.00000 0.00000 0.00000 0.00000 2.09572 A67 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A68 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A69 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A70 2.10737 -0.00000 0.00000 -0.00000 -0.00000 2.10737 A71 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A72 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A74 3.14176 -0.00000 0.00000 0.00000 0.00000 3.14176 D1 -0.01462 -0.00000 0.00000 -0.00000 -0.00000 -0.01462 D2 3.06957 -0.00000 0.00000 -0.00000 -0.00000 3.06957 D3 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D4 3.13752 0.00000 0.00000 0.00000 0.00000 3.13752 D5 -2.98218 -0.00000 0.00000 -0.00000 -0.00000 -2.98219 D6 -0.93784 -0.00000 0.00000 -0.00000 -0.00000 -0.93784 D7 1.21029 -0.00000 0.00000 -0.00000 -0.00000 1.21029 D8 0.00321 0.00000 0.00000 0.00000 0.00000 0.00322 D9 3.13440 -0.00000 0.00000 -0.00000 -0.00000 3.13440 D10 -0.01172 -0.00000 0.00000 0.00000 0.00000 -0.01172 D11 3.13375 -0.00000 0.00000 -0.00000 -0.00000 3.13375 D12 -0.01328 0.00000 0.00000 0.00001 0.00001 -0.01327 D13 -3.03319 0.00000 0.00000 0.00001 0.00001 -3.03318 D14 0.00624 -0.00000 0.00000 -0.00001 -0.00001 0.00623 D15 -3.12516 -0.00000 0.00000 -0.00000 -0.00000 -3.12516 D16 0.01664 -0.00000 0.00000 -0.00001 -0.00001 0.01663 D17 -3.12862 -0.00000 0.00000 -0.00000 -0.00000 -3.12862 D18 3.02319 -0.00000 0.00000 -0.00000 -0.00000 3.02318 D19 -0.12207 -0.00000 0.00000 -0.00000 -0.00000 -0.12207 D20 1.72648 0.00000 0.00000 0.00000 0.00000 1.72648 D21 -0.39145 0.00000 0.00000 0.00000 0.00000 -0.39145 D22 -2.47084 0.00000 0.00000 0.00000 0.00000 -2.47084 D23 -1.26729 -0.00000 0.00000 -0.00000 -0.00000 -1.26730 D24 2.89796 -0.00000 0.00000 -0.00000 -0.00000 2.89796 D25 0.81857 -0.00000 0.00000 -0.00000 -0.00000 0.81857 D26 0.02002 0.00000 0.00000 0.00000 0.00000 0.02002 D27 -3.06634 0.00000 0.00000 0.00000 0.00000 -3.06634 D28 -0.01623 0.00000 0.00000 0.00000 0.00000 -0.01623 D29 3.13139 -0.00000 0.00000 -0.00000 -0.00000 3.13139 D30 1.18762 0.00000 0.00000 0.00000 0.00000 1.18763 D31 -0.88694 0.00000 0.00000 0.00000 0.00000 -0.88694 D32 -2.98623 -0.00000 0.00000 0.00000 0.00000 -2.98623 D33 -3.00492 0.00000 0.00000 0.00000 0.00000 -3.00492 D34 1.20370 0.00000 0.00000 0.00000 0.00000 1.20370 D35 -0.89559 -0.00000 0.00000 0.00000 0.00000 -0.89559 D36 -0.91291 0.00000 0.00000 0.00000 0.00000 -0.91290 D37 -2.98747 0.00000 0.00000 0.00000 0.00000 -2.98747 D38 1.19643 -0.00000 0.00000 0.00000 0.00000 1.19643 D39 -0.08400 -0.00000 0.00000 -0.00000 -0.00000 -0.08400 D40 -3.10303 -0.00000 0.00000 -0.00000 -0.00000 -3.10303 D41 1.91120 -0.00000 0.00000 -0.00000 -0.00000 1.91120 D42 -1.10783 -0.00000 0.00000 -0.00000 -0.00000 -1.10783 D43 -2.25977 0.00000 0.00000 -0.00000 -0.00000 -2.25977 D44 1.00439 0.00000 0.00000 -0.00000 -0.00000 1.00439 D45 0.20843 -0.00000 0.00000 -0.00000 -0.00000 0.20843 D46 -2.95860 -0.00000 0.00000 -0.00000 -0.00000 -2.95860 D47 -1.81572 -0.00000 0.00000 -0.00000 -0.00000 -1.81572 D48 1.30044 0.00000 0.00000 0.00000 0.00000 1.30044 D49 2.37489 -0.00000 0.00000 -0.00000 -0.00000 2.37489 D50 -0.79214 -0.00000 0.00000 -0.00000 -0.00000 -0.79214 D51 -3.04056 -0.00000 0.00000 -0.00000 -0.00000 -3.04056 D52 0.04455 -0.00000 0.00000 -0.00000 -0.00000 0.04455 D53 -0.01759 -0.00000 0.00000 -0.00000 -0.00000 -0.01759 D54 3.06753 -0.00000 0.00000 -0.00000 -0.00000 3.06753 D55 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D56 3.06894 0.00000 0.00000 0.00000 0.00000 3.06894 D57 -3.03136 -0.00000 0.00000 -0.00000 -0.00000 -3.03136 D58 0.04824 0.00000 0.00000 0.00000 0.00000 0.04824 D59 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D60 -0.03639 -0.00000 0.00000 -0.00000 -0.00000 -0.03639 D61 0.05688 0.00000 0.00000 0.00000 0.00000 0.05688 D62 -3.12299 -0.00000 0.00000 -0.00000 -0.00000 -3.12299 D63 -3.12012 -0.00000 0.00000 0.00000 0.00000 -3.12012 D64 0.05964 -0.00000 0.00000 0.00000 0.00000 0.05964 D65 0.06019 0.00000 0.00000 0.00000 0.00000 0.06019 D66 -3.04324 0.00000 0.00000 0.00000 0.00000 -3.04324 D67 -0.02942 -0.00000 0.00000 -0.00000 -0.00000 -0.02942 D68 3.07215 -0.00000 0.00000 -0.00000 -0.00000 3.07215 D69 3.05373 0.00000 0.00000 0.00000 0.00000 3.05373 D70 -0.02441 -0.00000 0.00000 0.00000 0.00000 -0.02441 D71 0.03410 -0.00000 0.00000 -0.00000 -0.00000 0.03410 D72 3.11330 0.00000 0.00000 0.00000 0.00000 3.11330 D73 -3.08250 -0.00000 0.00000 -0.00000 -0.00000 -3.08250 D74 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D75 0.00486 -0.00000 0.00000 -0.00000 -0.00000 0.00486 D76 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D77 -3.12641 -0.00000 0.00000 -0.00000 -0.00000 -3.12641 D78 0.00884 0.00000 0.00000 0.00000 0.00000 0.00884 D79 -3.08543 0.00000 0.00000 -0.00000 -0.00000 -3.08543 D80 0.05320 0.00000 0.00000 -0.00000 -0.00000 0.05320 D81 0.06284 -0.00000 0.00000 -0.00000 -0.00000 0.06284 D82 -3.08172 -0.00000 0.00000 -0.00000 -0.00000 -3.08172 D83 3.14029 0.00000 0.00000 0.00000 0.00000 3.14029 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 -3.13428 -0.00000 0.00000 -0.00000 -0.00000 -3.13428 D87 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D88 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 D89 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D90 3.14022 -0.00000 0.00000 -0.00000 -0.00000 3.14022 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D93 3.13538 0.00000 0.00000 0.00000 0.00000 3.13538 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 -3.14049 0.00000 0.00000 -0.00000 -0.00000 -3.14049 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 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D100 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D101 3.14040 0.00000 0.00000 0.00000 0.00000 3.14040 D102 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D103 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 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 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.672222D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175958 5.357288 7.775220 2 9 0 0.039405 7.367731 1.070631 3 9 0 2.829272 10.167661 4.825036 4 8 0 2.569315 5.935557 5.052301 5 1 0 1.619742 5.752633 5.048036 6 7 0 4.945931 6.168574 1.651671 7 7 0 4.798793 8.215014 2.635927 8 7 0 4.641411 7.222429 3.554947 9 7 0 1.773142 7.738234 8.786738 10 7 0 0.082700 9.097375 16.079639 11 6 0 4.981364 7.522590 1.521113 12 6 0 4.720373 6.019794 2.946238 13 6 0 4.279763 7.531727 4.917314 14 6 0 2.760207 7.335114 5.157145 15 6 0 1.972728 8.099985 4.047958 16 6 0 1.291157 7.382839 3.062873 17 6 0 0.697461 8.074006 2.015477 18 6 0 0.724655 9.467919 1.939755 19 6 0 1.427006 10.159637 2.905720 20 6 0 2.046300 9.487050 3.925075 21 6 0 2.370741 7.854589 6.483764 22 6 0 2.086705 7.135439 7.626892 23 6 0 1.806374 5.512884 9.416121 24 6 0 1.626386 6.854086 9.786585 25 6 0 1.295658 7.315178 11.137539 26 6 0 1.202044 6.420518 12.213954 27 6 0 0.890005 6.872949 13.484833 28 6 0 0.665100 8.241127 13.701847 29 6 0 0.757446 9.145120 12.631452 30 6 0 1.070085 8.681431 11.365651 31 6 0 0.345097 8.711460 15.007977 32 1 0 5.156251 8.019077 0.576461 33 1 0 4.611183 5.090758 3.486422 34 1 0 1.257476 6.300168 3.066621 35 1 0 0.163145 9.958256 1.145701 36 1 0 2.317801 8.932536 6.595339 37 1 0 1.725756 4.634263 10.041732 38 1 0 1.378348 5.360113 12.066346 39 1 0 0.820461 6.176377 14.312936 40 1 0 0.583395 10.202043 12.801721 41 1 0 1.144029 9.372113 10.532928 42 1 0 4.565398 8.563792 5.111504 43 1 0 4.819434 6.868566 5.597860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318350 0.000000 3 F 5.680678 5.451469 0.000000 4 O 2.811301 4.930037 4.246166 0.000000 5 H 2.811265 4.574468 4.583140 0.967042 0.000000 6 N 6.769697 5.084248 5.526589 4.155344 4.771985 7 N 6.438804 5.081320 3.533276 4.000670 4.689132 8 N 5.231435 5.231768 3.683933 2.862113 3.676969 9 N 2.618078 7.917159 4.765775 4.222505 4.236040 10 N 9.345232 15.108403 11.634228 11.738080 11.629534 11 C 7.188373 4.964864 4.748032 4.561354 5.183864 12 C 5.498366 5.219798 4.930613 3.011586 3.755375 13 C 4.161948 5.727521 3.010081 2.343419 3.202808 14 C 3.332786 4.909523 2.852786 1.416401 1.953667 15 C 4.632081 3.624694 2.369135 2.459547 2.575815 16 C 5.204993 2.352899 3.636791 2.772389 2.589674 17 C 6.537672 1.350775 4.101418 4.159220 3.928841 18 C 7.283970 2.373969 3.639217 5.056510 4.926047 19 C 6.880082 3.617696 2.377013 4.873965 4.903912 20 C 5.647598 4.082522 1.373392 3.762617 3.922864 21 C 2.818211 5.913896 2.883042 2.402332 2.653966 22 C 1.786558 6.872405 4.194779 2.881171 2.963226 23 C 1.689189 8.729824 6.617502 4.450130 4.378639 24 C 2.566714 8.874130 6.086352 4.913883 4.864883 25 C 3.989167 10.145125 7.094810 6.368334 6.295127 26 C 4.667047 11.243780 8.443048 7.307112 7.209086 27 C 6.045708 12.453142 9.466149 8.649068 8.542082 28 C 6.761962 12.676826 9.337717 9.151848 9.054965 29 C 6.320035 11.718672 8.141142 8.427793 8.352289 30 C 5.016380 10.429551 6.934210 7.045984 6.985144 31 C 8.180177 14.005308 10.582247 10.572051 10.468037 32 H 8.233432 5.181753 5.299210 5.573728 6.135035 33 H 4.939144 5.649938 5.544550 2.708299 3.438813 34 H 4.889125 2.570479 4.529908 2.407652 2.087352 35 H 8.316901 2.594565 4.548581 6.101908 5.919219 36 H 3.767578 6.177547 2.218357 3.380253 3.604611 37 H 2.421265 9.528708 7.684410 5.224881 5.118495 38 H 4.364625 11.257400 8.812166 7.137672 7.033422 39 H 6.726812 13.318708 10.487417 9.427398 9.308962 40 H 7.160560 12.080882 8.286897 9.066437 8.999494 41 H 4.978820 9.735132 6.004413 6.624094 6.588701 42 H 4.804839 6.184158 2.380881 3.300828 4.072289 43 H 3.743371 6.602548 3.929634 2.496232 3.433023 6 7 8 9 10 6 N 0.000000 7 N 2.275594 0.000000 8 N 2.196771 1.361834 0.000000 9 N 7.964898 6.871270 5.988710 0.000000 10 N 15.504682 14.274224 13.459762 7.608631 0.000000 11 C 1.360757 1.324989 2.083782 7.945344 15.441100 12 C 1.322466 2.218430 1.350220 6.763922 14.264142 13 C 3.600887 2.437416 1.443086 4.615001 12.027639 14 C 4.292617 3.359553 2.473594 3.782954 11.383122 15 C 4.279308 3.161282 2.852198 4.756756 12.219998 16 C 4.101622 3.630194 3.389996 5.755106 13.184696 17 C 4.670388 4.150394 4.318553 6.864387 14.114739 18 C 5.365430 4.318915 4.795003 7.139489 14.159299 19 C 5.466631 3.901704 4.402396 6.369409 13.284868 20 C 4.958681 3.294874 3.464117 5.173851 12.318320 21 C 5.729169 4.564120 3.759460 2.382089 9.942860 22 C 6.694271 5.781923 4.807788 1.344219 8.905850 23 C 8.400800 7.888416 6.731519 2.312879 7.760290 24 C 8.812839 7.940289 6.932486 1.342739 6.856956 25 C 10.228435 9.238997 8.288448 2.435823 5.391831 26 C 11.209014 10.387272 9.351508 3.715958 4.833427 27 C 12.528783 11.609415 10.620632 4.858061 3.511813 28 C 12.954834 11.812818 10.945701 5.063493 2.593501 29 C 12.122658 10.821650 10.058075 4.218151 3.513909 30 C 10.756302 9.504151 8.711495 2.834555 4.834214 31 C 14.353566 13.158628 12.322639 6.456803 1.168863 32 H 2.150506 2.099421 3.125874 8.884421 16.347850 33 H 2.154079 3.243380 2.132986 6.569394 13.969583 34 H 3.952733 4.048834 3.541193 5.920615 13.362002 35 H 6.123131 5.171933 5.774433 8.118253 14.958947 36 H 6.243910 4.727272 4.191374 2.554455 9.745501 37 H 9.116840 8.781303 7.568225 3.348417 7.686048 38 H 11.038420 10.429895 9.303748 4.070277 5.634922 39 H 13.316426 12.503427 11.464214 5.821157 3.492530 40 H 12.634248 11.183078 10.528458 4.858595 3.495101 41 H 10.178106 8.778314 8.095989 2.472756 5.654017 42 H 4.225200 2.510896 2.056186 4.688878 11.860830 43 H 4.009788 3.253674 2.080962 4.495014 11.716311 11 12 13 14 15 11 C 0.000000 12 C 2.087461 0.000000 13 C 3.467926 2.522938 0.000000 14 C 4.264906 3.234259 1.550880 0.000000 15 C 3.971174 3.618084 2.530041 1.560591 0.000000 16 C 4.001773 3.692021 3.520354 2.558586 1.396149 17 C 4.347446 4.611933 4.641941 3.830269 2.399575 18 C 4.698845 5.372926 5.025285 4.363935 2.805967 19 C 4.637307 5.290199 4.369284 3.850229 2.417578 20 C 4.272323 4.486720 3.129886 2.580404 1.394439 21 C 5.617249 4.626157 2.490456 1.476975 2.480279 22 C 6.768270 5.485380 3.508328 2.567708 3.708384 23 C 8.743606 7.113912 5.516580 4.729609 5.961371 24 C 8.945435 7.553750 5.586538 4.790475 5.882521 25 C 10.300636 8.972408 6.902390 6.157143 7.164950 26 C 11.394502 9.921178 7.996756 7.284429 8.372458 27 C 12.660642 11.245514 9.237253 8.547610 9.577710 28 C 12.942825 11.707377 9.525601 8.844335 9.743069 29 C 11.996405 10.921347 8.632363 7.946851 8.731872 30 C 10.656263 9.554864 7.294169 6.573783 7.396044 31 C 14.310972 13.110059 10.894717 10.235525 11.097077 32 H 1.081412 3.130969 4.455193 5.214547 4.710908 33 H 3.148536 1.080198 2.848792 3.354782 4.041313 34 H 4.213105 3.476314 3.751802 2.774816 2.171163 35 H 5.411898 6.286632 6.087664 5.451356 3.892410 36 H 5.901719 5.250939 2.937232 2.194511 2.702104 37 H 9.567778 7.825181 6.417002 5.676608 6.928027 38 H 11.351651 9.735537 8.015160 7.317597 8.494395 39 H 13.518733 12.018138 10.103537 9.430471 10.507034 40 H 12.400554 11.477645 9.108107 8.449694 9.109186 41 H 9.967883 9.032504 6.689916 5.971636 6.660322 42 H 3.761388 3.344296 1.088327 2.184135 2.840454 43 H 4.132050 2.785915 1.092780 2.156922 3.467322 16 17 18 19 20 16 C 0.000000 17 C 1.388245 0.000000 18 C 2.435134 1.396232 0.000000 19 C 2.784557 2.382147 1.380166 0.000000 20 C 2.396109 2.731780 2.385080 1.369300 0.000000 21 C 3.618086 4.776359 5.095140 4.359620 3.052389 22 C 4.639437 5.856525 6.295965 5.645391 4.385790 23 C 6.642736 7.909398 8.526926 8.007594 6.782562 24 C 6.752796 7.920936 8.319734 7.636277 6.439419 25 C 8.074951 9.173095 9.463592 8.710399 7.569685 26 C 9.201972 10.343963 10.727242 10.033686 8.878170 27 C 10.442134 11.533679 11.834274 11.090912 9.977952 28 C 10.691884 11.687610 11.826047 10.991704 9.952151 29 C 9.744137 10.670043 10.696620 9.801399 8.807898 30 C 8.406624 9.377289 9.464956 8.595517 7.547462 31 C 12.055944 13.012900 13.095600 12.236519 11.239500 32 H 4.639612 4.685573 4.857649 4.890267 4.799996 33 H 4.056550 5.136211 6.054487 6.014127 5.108661 34 H 1.083201 2.136591 3.404169 3.866539 3.393435 35 H 3.403047 2.142989 1.089149 2.176135 3.390166 36 H 3.991726 4.933326 4.949668 3.989058 2.740713 37 H 7.513190 8.792610 9.487279 9.030043 7.814460 38 H 9.228302 10.433063 10.947568 10.341899 9.151943 39 H 11.324355 12.443618 12.803868 12.097886 10.971367 40 H 10.163366 10.994754 10.887663 9.931985 9.024752 41 H 7.731790 8.627368 8.603934 7.672977 6.670159 42 H 4.038836 4.978575 5.062484 4.154721 2.933577 43 H 4.374857 5.592604 6.074996 5.439424 4.164726 21 22 23 24 25 21 C 0.000000 22 C 1.380071 0.000000 23 C 3.794840 2.431586 0.000000 24 C 3.530396 2.226056 1.403019 0.000000 25 C 4.806703 3.603152 2.544086 1.465286 0.000000 26 C 6.021419 4.725979 3.002812 2.502033 1.402800 27 C 7.222961 5.984686 4.386790 3.770896 2.422790 28 C 7.426934 6.336291 5.207040 4.263476 2.798332 29 C 6.485543 5.554401 4.963038 3.754619 2.422837 30 C 5.119393 4.171561 3.792423 2.478328 1.403412 31 C 8.803390 7.745803 6.605685 5.688100 4.222968 32 H 6.533173 7.740253 9.779687 9.931945 11.266589 33 H 4.652139 5.262813 6.573163 7.190993 8.630199 34 H 3.915667 4.709710 6.421624 6.752839 8.134582 35 H 6.147667 7.326269 9.532124 9.297409 10.397368 36 H 1.084999 2.084962 4.462331 3.870667 4.928713 37 H 4.842070 3.495371 1.081602 2.236647 2.927983 38 H 6.194552 4.833457 2.688910 2.736931 2.166056 39 H 8.155715 6.872143 5.038952 4.647221 3.406732 40 H 6.972928 6.200230 5.911529 4.624683 3.407464 41 H 4.494822 3.786343 4.071806 2.670235 2.149308 42 H 2.683763 3.809368 5.953989 5.780767 6.968740 43 H 2.784450 3.414088 5.049310 5.266990 6.580616 26 27 28 29 30 26 C 0.000000 27 C 1.384628 0.000000 28 C 2.411794 1.403421 0.000000 29 C 2.792030 2.430760 1.404093 0.000000 30 C 2.418421 2.791769 2.411575 1.383837 0.000000 31 C 3.713400 2.448880 1.424637 2.450707 3.713900 32 H 12.394450 13.643333 13.874275 12.881781 11.556041 33 H 9.463630 10.816265 11.395231 10.720108 9.354921 34 H 9.148292 10.440414 10.827108 9.991485 8.635937 35 H 11.666239 12.739765 12.682953 11.529825 10.339254 36 H 6.254917 7.331141 7.328842 6.238154 4.937178 37 H 2.860687 4.191079 5.246990 5.290757 4.308391 38 H 1.085048 2.130553 3.388780 3.877002 3.408394 39 H 2.147309 1.084344 2.158880 3.412447 3.876093 40 H 3.876613 3.412260 2.159188 1.084606 2.147423 41 H 3.397223 3.876093 3.398610 2.145874 1.084406 42 H 8.145586 9.299469 9.439832 8.449146 7.165571 43 H 7.553738 8.811628 9.209616 8.435275 7.114176 31 32 33 34 35 31 C 0.000000 32 H 15.228108 0.000000 33 H 12.808404 4.164136 0.000000 34 H 12.216495 4.935179 3.589743 0.000000 35 H 13.919422 5.386609 6.996895 4.274237 0.000000 36 H 8.643664 6.717001 5.448323 4.528300 5.949218 37 H 6.572165 10.621517 7.176779 7.186564 10.484561 38 H 4.577371 12.383865 9.172724 9.049495 11.911344 39 H 2.671273 14.521893 11.522219 11.255483 13.715347 40 H 2.673236 13.233796 11.363235 10.509576 11.666141 41 H 4.593563 10.819421 8.944517 8.074370 9.456517 42 H 10.759784 4.605696 3.834703 4.499764 6.087031 43 H 10.581411 5.162516 2.768057 4.406562 7.144853 36 37 38 39 40 36 H 0.000000 37 H 5.541056 0.000000 38 H 6.601265 2.178673 0.000000 39 H 8.330651 4.630427 2.454524 0.000000 40 H 6.568028 6.318442 4.961553 4.306502 0.000000 41 H 4.132260 4.798636 4.301444 4.960432 2.480024 42 H 2.718351 6.914616 8.294015 10.217175 8.813607 43 H 3.393097 5.857555 7.480496 9.613712 8.997317 41 42 43 41 H 0.000000 42 H 6.461500 0.000000 43 H 6.643135 1.781815 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): 0.3450232 0.0570252 0.0542936 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 2809.4521005509 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-23567.chk" B after Tr= 0.000001 -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 3.33D-15 for 49. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2151 455. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 77. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2924 865. Error on total polarization charges = 0.00968 SCF Done: E(RM06L) = -1754.61722688 A.U. after 5 cycles NFock= 5 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 -0.000001308 0.000000180 0.000000475 2 9 0.000001979 -0.000000053 -0.000000753 3 9 0.000002087 -0.000000820 -0.000000291 4 8 -0.000000181 -0.000000570 0.000000399 5 1 -0.000000289 -0.000000070 0.000000129 6 7 0.000000986 -0.000002473 0.000001223 7 7 0.000001173 -0.000002233 0.000000737 8 7 0.000001466 -0.000001952 0.000001008 9 7 -0.000000557 0.000000581 -0.000000148 10 7 -0.000002533 0.000002864 -0.000001056 11 6 0.000002487 -0.000002535 0.000001129 12 6 0.000000352 -0.000002041 0.000001231 13 6 0.000000732 -0.000001479 0.000000831 14 6 0.000000513 -0.000000642 0.000000249 15 6 0.000001290 -0.000000426 -0.000000207 16 6 0.000001315 -0.000000305 -0.000000238 17 6 0.000002035 -0.000000174 -0.000000590 18 6 0.000002785 -0.000000216 -0.000000904 19 6 0.000002785 -0.000000408 -0.000000758 20 6 0.000002109 -0.000000527 -0.000000333 21 6 0.000000291 -0.000000177 0.000000020 22 6 -0.000000612 0.000000153 0.000000043 23 6 -0.000002146 0.000000628 0.000000266 24 6 -0.000001342 0.000000885 -0.000000041 25 6 -0.000001666 0.000001294 -0.000000273 26 6 -0.000002530 0.000001516 -0.000000102 27 6 -0.000002755 0.000001960 -0.000000317 28 6 -0.000002116 0.000002095 -0.000000686 29 6 -0.000001267 0.000001837 -0.000000787 30 6 -0.000001038 0.000001424 -0.000000631 31 6 -0.000002343 0.000002534 -0.000000860 32 1 0.000002531 -0.000002797 0.000000994 33 1 -0.000000056 -0.000001948 0.000001369 34 1 0.000000713 -0.000000269 -0.000000084 35 1 0.000003315 -0.000000071 -0.000001192 36 1 0.000000824 -0.000000145 -0.000000199 37 1 -0.000002679 0.000000837 0.000000419 38 1 -0.000003026 0.000001414 0.000000142 39 1 -0.000003414 0.000002140 -0.000000213 40 1 -0.000000770 0.000001968 -0.000001082 41 1 -0.000000380 0.000001239 -0.000000721 42 1 0.000001155 -0.000001584 0.000000674 43 1 0.000000088 -0.000001634 0.000001128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003414 RMS 0.000001407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000046 Search for a local minimum. Step number 28 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 28 DE= 2.73D-11 DEPred=-4.67D-12 R=-5.84D+00 Trust test=-5.84D+00 RLast= 2.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00242 0.00561 0.00684 0.00954 0.01139 Eigenvalues --- 0.01243 0.01521 0.01583 0.01674 0.01798 Eigenvalues --- 0.01805 0.01828 0.01977 0.02041 0.02047 Eigenvalues --- 0.02061 0.02120 0.02127 0.02137 0.02170 Eigenvalues --- 0.02172 0.02191 0.02206 0.02212 0.02246 Eigenvalues --- 0.02271 0.02286 0.02381 0.02438 0.02455 Eigenvalues --- 0.02464 0.02627 0.03589 0.04598 0.05283 Eigenvalues --- 0.05527 0.05929 0.06588 0.07083 0.07540 Eigenvalues --- 0.08494 0.08556 0.09212 0.12675 0.13390 Eigenvalues --- 0.15214 0.15463 0.15863 0.15982 0.16000 Eigenvalues --- 0.16003 0.16005 0.16033 0.16051 0.16154 Eigenvalues --- 0.16441 0.17495 0.20339 0.21500 0.22120 Eigenvalues --- 0.22918 0.23122 0.23358 0.23637 0.23921 Eigenvalues --- 0.24041 0.24217 0.24629 0.24950 0.24976 Eigenvalues --- 0.25040 0.25136 0.25860 0.26090 0.26269 Eigenvalues --- 0.26660 0.30676 0.32181 0.33897 0.34092 Eigenvalues --- 0.34255 0.34655 0.34854 0.35029 0.35102 Eigenvalues --- 0.35145 0.35186 0.35283 0.35475 0.35666 Eigenvalues --- 0.35845 0.36351 0.36800 0.37741 0.39687 Eigenvalues --- 0.40430 0.41407 0.41604 0.41852 0.42314 Eigenvalues --- 0.43364 0.43885 0.44414 0.45093 0.45389 Eigenvalues --- 0.45802 0.46477 0.46669 0.46823 0.48831 Eigenvalues --- 0.48979 0.50905 0.51176 0.51562 0.52228 Eigenvalues --- 0.53098 0.54175 0.54610 0.55052 0.56092 Eigenvalues --- 0.59041 0.65737 1.22476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-5.20632966D-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= 2.42399907D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37611 0.00000 0.00000 0.00000 0.00000 3.37611 R2 3.19210 0.00000 0.00000 0.00000 0.00000 3.19210 R3 2.55260 0.00000 0.00000 0.00000 0.00000 2.55260 R4 2.59534 -0.00000 0.00000 0.00000 0.00000 2.59534 R5 1.82744 0.00000 0.00000 -0.00000 -0.00000 1.82744 R6 2.67661 -0.00000 0.00000 -0.00000 -0.00000 2.67661 R7 2.57146 -0.00000 0.00000 -0.00000 -0.00000 2.57146 R8 2.49910 0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.57349 -0.00000 0.00000 -0.00000 -0.00000 2.57349 R10 2.50387 0.00000 0.00000 0.00000 0.00000 2.50387 R11 2.55155 -0.00000 0.00000 -0.00000 -0.00000 2.55155 R12 2.72704 -0.00000 0.00000 -0.00000 -0.00000 2.72704 R13 2.54021 -0.00000 0.00000 0.00000 0.00000 2.54021 R14 2.53741 -0.00000 0.00000 -0.00000 -0.00000 2.53741 R15 2.20883 -0.00000 0.00000 -0.00000 -0.00000 2.20883 R16 2.04357 0.00000 0.00000 -0.00000 -0.00000 2.04357 R17 2.04128 0.00000 0.00000 -0.00000 -0.00000 2.04128 R18 2.93074 -0.00000 0.00000 -0.00000 -0.00000 2.93074 R19 2.05664 0.00000 0.00000 -0.00000 -0.00000 2.05664 R20 2.06506 0.00000 0.00000 -0.00000 -0.00000 2.06506 R21 2.94909 -0.00000 0.00000 -0.00000 -0.00000 2.94909 R22 2.79108 0.00000 0.00000 0.00000 0.00000 2.79108 R23 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R24 2.63511 -0.00000 0.00000 -0.00000 -0.00000 2.63511 R25 2.62340 0.00000 0.00000 0.00000 0.00000 2.62340 R26 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R27 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R28 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R29 2.05819 0.00000 0.00000 -0.00000 -0.00000 2.05819 R30 2.58760 0.00000 0.00000 -0.00000 -0.00000 2.58760 R31 2.60796 0.00000 0.00000 -0.00000 -0.00000 2.60796 R32 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R33 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R34 2.04393 0.00000 0.00000 -0.00000 -0.00000 2.04393 R35 2.76899 -0.00000 0.00000 0.00000 0.00000 2.76899 R36 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R37 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R38 2.61657 0.00000 0.00000 0.00000 0.00000 2.61657 R39 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 R40 2.65208 -0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R42 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R43 2.69217 0.00000 0.00000 -0.00000 -0.00000 2.69217 R44 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R45 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.54884 0.00000 0.00000 0.00000 0.00000 1.54884 A2 1.89608 -0.00000 0.00000 0.00000 0.00000 1.89608 A3 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A4 1.77504 0.00000 0.00000 0.00000 0.00000 1.77504 A5 1.91580 -0.00000 0.00000 -0.00000 -0.00000 1.91580 A6 2.10579 0.00000 0.00000 -0.00000 -0.00000 2.10579 A7 2.25385 -0.00000 0.00000 -0.00000 -0.00000 2.25385 A8 1.95273 0.00000 0.00000 0.00000 0.00000 1.95273 A9 2.02160 -0.00000 0.00000 -0.00000 -0.00000 2.02160 A10 2.14702 -0.00000 0.00000 0.00000 0.00000 2.14702 A11 2.11452 0.00000 0.00000 0.00000 0.00000 2.11452 A12 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A13 2.21871 -0.00000 0.00000 -0.00000 -0.00000 2.21871 A14 2.13494 -0.00000 0.00000 0.00000 0.00000 2.13494 A15 1.94375 -0.00000 0.00000 -0.00000 -0.00000 1.94375 A16 1.88171 0.00000 0.00000 0.00000 0.00000 1.88171 A17 1.91145 0.00000 0.00000 0.00000 0.00000 1.91145 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.88666 0.00000 0.00000 -0.00000 -0.00000 1.88666 A20 1.91214 -0.00000 0.00000 0.00000 0.00000 1.91214 A21 1.81921 0.00000 0.00000 0.00000 0.00000 1.81921 A22 1.94300 -0.00000 0.00000 -0.00000 -0.00000 1.94300 A23 1.95895 0.00000 0.00000 0.00000 0.00000 1.95895 A24 1.89902 -0.00000 0.00000 -0.00000 -0.00000 1.89902 A25 1.93123 -0.00000 0.00000 -0.00000 -0.00000 1.93123 A26 1.91023 -0.00000 0.00000 -0.00000 -0.00000 1.91023 A27 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A28 2.12179 -0.00000 0.00000 -0.00000 -0.00000 2.12179 A29 2.06522 0.00000 0.00000 0.00000 0.00000 2.06522 A30 2.07759 -0.00000 0.00000 -0.00000 -0.00000 2.07759 A31 2.12486 0.00000 0.00000 0.00000 0.00000 2.12486 A32 2.07938 0.00000 0.00000 0.00000 0.00000 2.07938 A33 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 A34 2.08696 0.00000 0.00000 -0.00000 -0.00000 2.08696 A35 2.12896 -0.00000 0.00000 0.00000 0.00000 2.12896 A36 2.06270 -0.00000 0.00000 -0.00000 -0.00000 2.06270 A37 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 A38 2.14955 0.00000 0.00000 0.00000 0.00000 2.14955 A39 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A40 2.05475 -0.00000 0.00000 -0.00000 -0.00000 2.05475 A41 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A42 2.12979 -0.00000 0.00000 0.00000 0.00000 2.12979 A43 2.23316 0.00000 0.00000 0.00000 0.00000 2.23316 A44 2.04279 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09196 A64 2.09352 0.00000 0.00000 -0.00000 -0.00000 2.09352 A65 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A66 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A67 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A68 2.09112 -0.00000 0.00000 0.00000 0.00000 2.09112 A69 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A70 2.10737 -0.00000 0.00000 -0.00000 -0.00000 2.10737 A71 2.07634 0.00000 0.00000 -0.00000 -0.00000 2.07634 A72 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A74 3.14176 -0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 -0.01462 0.00000 0.00000 0.00000 0.00000 -0.01462 D2 3.06957 0.00000 0.00000 0.00000 0.00000 3.06957 D3 0.00536 -0.00000 0.00000 -0.00000 -0.00000 0.00535 D4 3.13752 -0.00000 0.00000 -0.00000 -0.00000 3.13752 D5 -2.98219 0.00000 0.00000 0.00000 0.00000 -2.98219 D6 -0.93784 0.00000 0.00000 0.00000 0.00000 -0.93784 D7 1.21029 0.00000 0.00000 0.00000 0.00000 1.21029 D8 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0.00000 0.00000 1.00439 D45 0.20843 0.00000 0.00000 0.00000 0.00000 0.20843 D46 -2.95860 0.00000 0.00000 0.00000 0.00000 -2.95859 D47 -1.81572 0.00000 0.00000 0.00000 0.00000 -1.81572 D48 1.30044 -0.00000 0.00000 0.00000 0.00000 1.30044 D49 2.37489 0.00000 0.00000 0.00000 0.00000 2.37489 D50 -0.79214 0.00000 0.00000 0.00000 0.00000 -0.79214 D51 -3.04056 0.00000 0.00000 0.00000 0.00000 -3.04056 D52 0.04455 0.00000 0.00000 0.00000 0.00000 0.04455 D53 -0.01759 -0.00000 0.00000 0.00000 0.00000 -0.01759 D54 3.06753 -0.00000 0.00000 -0.00000 -0.00000 3.06753 D55 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D56 3.06894 -0.00000 0.00000 -0.00000 -0.00000 3.06894 D57 -3.03136 0.00000 0.00000 0.00000 0.00000 -3.03136 D58 0.04824 -0.00000 0.00000 -0.00000 -0.00000 0.04824 D59 -3.13970 0.00000 0.00000 -0.00000 -0.00000 -3.13970 D60 -0.03639 0.00000 0.00000 0.00000 0.00000 -0.03639 D61 0.05688 -0.00000 0.00000 0.00000 0.00000 0.05688 D62 -3.12299 0.00000 0.00000 0.00000 0.00000 -3.12299 D63 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0.00000 0.00000 0.06284 D82 -3.08172 0.00000 0.00000 0.00000 0.00000 -3.08172 D83 3.14029 0.00000 0.00000 0.00000 0.00000 3.14029 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 -3.13428 -0.00000 0.00000 0.00000 0.00000 -3.13428 D87 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D88 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 D89 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D90 3.14022 -0.00000 0.00000 -0.00000 -0.00000 3.14022 D91 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D93 3.13538 0.00000 0.00000 0.00000 0.00000 3.13538 D94 -0.00415 0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D96 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 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 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D100 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D101 3.14040 -0.00000 0.00000 -0.00000 -0.00000 3.14040 D102 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D103 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 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=-7.438861D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175965 5.357288 7.775221 2 9 0 0.039403 7.367734 1.070632 3 9 0 2.829271 10.167661 4.825037 4 8 0 2.569316 5.935558 5.052299 5 1 0 1.619742 5.752633 5.048033 6 7 0 4.945935 6.168568 1.651675 7 7 0 4.798788 8.215011 2.635924 8 7 0 4.641411 7.222429 3.554947 9 7 0 1.773144 7.738233 8.786738 10 7 0 0.082698 9.097374 16.079638 11 6 0 4.981370 7.522583 1.521113 12 6 0 4.720372 6.019792 2.946242 13 6 0 4.279762 7.531730 4.917313 14 6 0 2.760206 7.335116 5.157144 15 6 0 1.972727 8.099987 4.047958 16 6 0 1.291155 7.382841 3.062873 17 6 0 0.697459 8.074009 2.015477 18 6 0 0.724653 9.467921 1.939756 19 6 0 1.427004 10.159639 2.905721 20 6 0 2.046298 9.487051 3.925076 21 6 0 2.370740 7.854589 6.483764 22 6 0 2.086706 7.135439 7.626892 23 6 0 1.806375 5.512883 9.416121 24 6 0 1.626388 6.854086 9.786585 25 6 0 1.295659 7.315177 11.137539 26 6 0 1.202045 6.420517 12.213954 27 6 0 0.890005 6.872948 13.484833 28 6 0 0.665100 8.241127 13.701846 29 6 0 0.757446 9.145120 12.631452 30 6 0 1.070085 8.681430 11.365650 31 6 0 0.345096 8.711459 15.007977 32 1 0 5.156260 8.019068 0.576460 33 1 0 4.611181 5.090758 3.486428 34 1 0 1.257474 6.300170 3.066620 35 1 0 0.163143 9.958259 1.145703 36 1 0 2.317798 8.932536 6.595339 37 1 0 1.725758 4.634262 10.041732 38 1 0 1.378349 5.360113 12.066346 39 1 0 0.820461 6.176376 14.312935 40 1 0 0.583394 10.202042 12.801720 41 1 0 1.144030 9.372112 10.532927 42 1 0 4.565395 8.563796 5.111500 43 1 0 4.819434 6.868572 5.597861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318355 0.000000 3 F 5.680677 5.451469 0.000000 4 O 2.811303 4.930037 4.246165 0.000000 5 H 2.811270 4.574467 4.583139 0.967042 0.000000 6 N 6.769692 5.084257 5.526594 4.155341 4.771981 7 N 6.438801 5.081315 3.533278 4.000665 4.689126 8 N 5.231432 5.231769 3.683934 2.862110 3.676966 9 N 2.618078 7.917160 4.765774 4.222506 4.236043 10 N 9.345232 15.108402 11.634227 11.738081 11.629537 11 C 7.188371 4.964872 4.748040 4.561352 5.183862 12 C 5.498360 5.219802 4.930614 3.011580 3.755370 13 C 4.161947 5.727521 3.010079 2.343419 3.202808 14 C 3.332787 4.909523 2.852785 1.416401 1.953667 15 C 4.632083 3.624694 2.369134 2.459547 2.575814 16 C 5.204996 2.352899 3.636791 2.772389 2.589673 17 C 6.537676 1.350776 4.101418 4.159219 3.928840 18 C 7.283973 2.373969 3.639217 5.056510 4.926047 19 C 6.880083 3.617696 2.377013 4.873964 4.903911 20 C 5.647599 4.082522 1.373392 3.762616 3.922864 21 C 2.818211 5.913895 2.883041 2.402333 2.653967 22 C 1.786558 6.872406 4.194779 2.881172 2.963229 23 C 1.689189 8.729826 6.617502 4.450132 4.378642 24 C 2.566714 8.874131 6.086351 4.913885 4.864886 25 C 3.989167 10.145125 7.094809 6.368335 6.295130 26 C 4.667047 11.243780 8.443047 7.307114 7.209089 27 C 6.045708 12.453141 9.466148 8.649070 8.542085 28 C 6.761962 12.676825 9.337715 9.151850 9.054968 29 C 6.320035 11.718671 8.141140 8.427794 8.352291 30 C 5.016380 10.429550 6.934208 7.045985 6.985146 31 C 8.180177 14.005307 10.582245 10.572053 10.468040 32 H 8.233431 5.181762 5.299220 5.573726 6.135034 33 H 4.939136 5.649942 5.544549 2.708293 3.438806 34 H 4.889128 2.570479 4.529907 2.407652 2.087350 35 H 8.316905 2.594565 4.548581 6.101908 5.919219 36 H 3.767578 6.177546 2.218357 3.380253 3.604611 37 H 2.421265 9.528710 7.684410 5.224883 5.118498 38 H 4.364625 11.257401 8.812166 7.137675 7.033425 39 H 6.726812 13.318709 10.487416 9.427400 9.308965 40 H 7.160560 12.080881 8.286895 9.066438 8.999496 41 H 4.978820 9.735131 6.004411 6.624095 6.588703 42 H 4.804839 6.184156 2.380876 3.300828 4.072289 43 H 3.743368 6.602550 3.929630 2.496233 3.433024 6 7 8 9 10 6 N 0.000000 7 N 2.275594 0.000000 8 N 2.196771 1.361834 0.000000 9 N 7.964897 6.871270 5.988709 0.000000 10 N 15.504680 14.274226 13.459761 7.608631 0.000000 11 C 1.360757 1.324989 2.083782 7.945346 15.441102 12 C 1.322466 2.218430 1.350220 6.763918 14.264138 13 C 3.600887 2.437416 1.443086 4.615001 12.027639 14 C 4.292617 3.359552 2.473594 3.782954 11.383122 15 C 4.279313 3.161280 2.852199 4.756756 12.219997 16 C 4.101628 3.630191 3.389997 5.755106 13.184695 17 C 4.670397 4.150390 4.318555 6.864387 14.114738 18 C 5.365440 4.318913 4.795005 7.139489 14.159297 19 C 5.466640 3.901704 4.402398 6.369409 13.284866 20 C 4.958687 3.294875 3.464119 5.173851 12.318318 21 C 5.729169 4.564120 3.759460 2.382089 9.942860 22 C 6.694270 5.781922 4.807787 1.344219 8.905850 23 C 8.400797 7.888416 6.731518 2.312879 7.760290 24 C 8.812837 7.940289 6.932485 1.342739 6.856956 25 C 10.228433 9.238998 8.288447 2.435823 5.391831 26 C 11.209011 10.387272 9.351507 3.715958 4.833427 27 C 12.528781 11.609416 10.620631 4.858060 3.511813 28 C 12.954833 11.812820 10.945700 5.063493 2.593501 29 C 12.122657 10.821651 10.058074 4.218151 3.513909 30 C 10.756301 9.504152 8.711494 2.834555 4.834214 31 C 14.353565 13.158630 12.322638 6.456803 1.168863 32 H 2.150506 2.099421 3.125874 8.884425 16.347853 33 H 2.154079 3.243380 2.132986 6.569388 13.969577 34 H 3.952737 4.048829 3.541193 5.920615 13.362001 35 H 6.123142 5.171932 5.774435 8.118253 14.958944 36 H 6.243912 4.727274 4.191375 2.554455 9.745501 37 H 9.116836 8.781302 7.568224 3.348417 7.686048 38 H 11.038417 10.429895 9.303747 4.070277 5.634922 39 H 13.316423 12.503428 11.464214 5.821157 3.492530 40 H 12.634247 11.183079 10.528457 4.858595 3.495101 41 H 10.178105 8.778315 8.095988 2.472756 5.654017 42 H 4.225200 2.510896 2.056186 4.688880 11.860832 43 H 4.009788 3.253674 2.080962 4.495011 11.716308 11 12 13 14 15 11 C 0.000000 12 C 2.087461 0.000000 13 C 3.467926 2.522938 0.000000 14 C 4.264908 3.234257 1.550880 0.000000 15 C 3.971181 3.618086 2.530041 1.560591 0.000000 16 C 4.001780 3.692023 3.520354 2.558586 1.396149 17 C 4.347455 4.611937 4.641941 3.830269 2.399575 18 C 4.698856 5.372930 5.025285 4.363934 2.805967 19 C 4.637318 5.290203 4.369283 3.850229 2.417578 20 C 4.272332 4.486722 3.129885 2.580404 1.394439 21 C 5.617252 4.626155 2.490456 1.476975 2.480279 22 C 6.768271 5.485376 3.508327 2.567708 3.708384 23 C 8.743606 7.113907 5.516581 4.729610 5.961372 24 C 8.945436 7.553746 5.586538 4.790475 5.882521 25 C 10.300638 8.972404 6.902390 6.157143 7.164950 26 C 11.394503 9.921174 7.996756 7.284430 8.372458 27 C 12.660643 11.245510 9.237253 8.547611 9.577709 28 C 12.942827 11.707374 9.525600 8.844335 9.743068 29 C 11.996407 10.921344 8.632362 7.946850 8.731871 30 C 10.656265 9.554860 7.294168 6.573782 7.396043 31 C 14.310974 13.110056 10.894717 10.235525 11.097076 32 H 1.081412 3.130969 4.455193 5.214550 4.710916 33 H 3.148536 1.080198 2.848792 3.354779 4.041313 34 H 4.213109 3.476314 3.751803 2.774816 2.171163 35 H 5.411909 6.286636 6.087663 5.451356 3.892410 36 H 5.901725 5.250938 2.937232 2.194511 2.702103 37 H 9.567777 7.825176 6.417003 5.676609 6.928028 38 H 11.351651 9.735533 8.015161 7.317598 8.494395 39 H 13.518734 12.018134 10.103538 9.430472 10.507034 40 H 12.400557 11.477642 9.108106 8.449693 9.109184 41 H 9.967886 9.032501 6.689914 5.971635 6.660320 42 H 3.761388 3.344296 1.088327 2.184135 2.840452 43 H 4.132049 2.785916 1.092780 2.156922 3.467322 16 17 18 19 20 16 C 0.000000 17 C 1.388245 0.000000 18 C 2.435134 1.396232 0.000000 19 C 2.784557 2.382147 1.380166 0.000000 20 C 2.396109 2.731780 2.385080 1.369300 0.000000 21 C 3.618086 4.776358 5.095140 4.359619 3.052389 22 C 4.639438 5.856526 6.295965 5.645392 4.385790 23 C 6.642737 7.909399 8.526927 8.007594 6.782562 24 C 6.752797 7.920936 8.319735 7.636276 6.439419 25 C 8.074951 9.173095 9.463592 8.710398 7.569684 26 C 9.201972 10.343963 10.727242 10.033685 8.878169 27 C 10.442134 11.533678 11.834273 11.090911 9.977951 28 C 10.691883 11.687609 11.826045 10.991702 9.952149 29 C 9.744136 10.670042 10.696618 9.801398 8.807896 30 C 8.406624 9.377289 9.464955 8.595516 7.547460 31 C 12.055943 13.012899 13.095598 12.236517 11.239498 32 H 4.639619 4.685584 4.857663 4.890281 4.800007 33 H 4.056552 5.136215 6.054490 6.014130 5.108662 34 H 1.083201 2.136591 3.404169 3.866539 3.393435 35 H 3.403047 2.142989 1.089149 2.176135 3.390166 36 H 3.991725 4.933325 4.949666 3.989056 2.740712 37 H 7.513191 8.792612 9.487280 9.030044 7.814460 38 H 9.228303 10.433063 10.947568 10.341899 9.151943 39 H 11.324355 12.443617 12.803867 12.097885 10.971366 40 H 10.163365 10.994752 10.887661 9.931983 9.024750 41 H 7.731789 8.627366 8.603932 7.672975 6.670157 42 H 4.038833 4.978572 5.062480 4.154716 2.933573 43 H 4.374859 5.592605 6.074996 5.439422 4.164724 21 22 23 24 25 21 C 0.000000 22 C 1.380071 0.000000 23 C 3.794841 2.431587 0.000000 24 C 3.530396 2.226056 1.403019 0.000000 25 C 4.806703 3.603152 2.544086 1.465286 0.000000 26 C 6.021419 4.725979 3.002812 2.502033 1.402800 27 C 7.222961 5.984686 4.386790 3.770896 2.422790 28 C 7.426933 6.336291 5.207040 4.263476 2.798332 29 C 6.485542 5.554401 4.963038 3.754619 2.422837 30 C 5.119393 4.171561 3.792423 2.478328 1.403412 31 C 8.803390 7.745803 6.605685 5.688100 4.222968 32 H 6.533177 7.740255 9.779688 9.931947 11.266592 33 H 4.652135 5.262807 6.573156 7.190987 8.630193 34 H 3.915667 4.709711 6.421625 6.752839 8.134582 35 H 6.147667 7.326269 9.532124 9.297409 10.397368 36 H 1.084999 2.084962 4.462331 3.870666 4.928712 37 H 4.842070 3.495371 1.081602 2.236647 2.927983 38 H 6.194553 4.833457 2.688910 2.736931 2.166056 39 H 8.155716 6.872144 5.038952 4.647221 3.406732 40 H 6.972928 6.200230 5.911529 4.624683 3.407464 41 H 4.494822 3.786342 4.071806 2.670235 2.149308 42 H 2.683765 3.809370 5.953992 5.780769 6.968742 43 H 2.784448 3.414086 5.049309 5.266987 6.580613 26 27 28 29 30 26 C 0.000000 27 C 1.384628 0.000000 28 C 2.411794 1.403421 0.000000 29 C 2.792030 2.430760 1.404093 0.000000 30 C 2.418421 2.791769 2.411575 1.383837 0.000000 31 C 3.713400 2.448880 1.424637 2.450707 3.713900 32 H 12.394452 13.643336 13.874278 12.881785 11.556045 33 H 9.463624 10.816259 11.395225 10.720102 9.354914 34 H 9.148293 10.440415 10.827107 9.991485 8.635937 35 H 11.666238 12.739765 12.682951 11.529823 10.339253 36 H 6.254917 7.331141 7.328841 6.238153 4.937177 37 H 2.860687 4.191079 5.246990 5.290757 4.308391 38 H 1.085048 2.130553 3.388780 3.877002 3.408394 39 H 2.147309 1.084344 2.158880 3.412447 3.876093 40 H 3.876613 3.412260 2.159188 1.084606 2.147423 41 H 3.397223 3.876093 3.398610 2.145874 1.084406 42 H 8.145589 9.299471 9.439835 8.449147 7.165572 43 H 7.553736 8.811626 9.209613 8.435272 7.114173 31 32 33 34 35 31 C 0.000000 32 H 15.228111 0.000000 33 H 12.808397 4.164136 0.000000 34 H 12.216494 4.935183 3.589744 0.000000 35 H 13.919420 5.386623 6.996899 4.274237 0.000000 36 H 8.643663 6.717007 5.448320 4.528299 5.949216 37 H 6.572165 10.621517 7.176772 7.186565 10.484562 38 H 4.577371 12.383866 9.172717 9.049496 11.911345 39 H 2.671273 14.521894 11.522213 11.255483 13.715346 40 H 2.673236 13.233800 11.363229 10.509575 11.666138 41 H 4.593563 10.819425 8.944511 8.074369 9.456516 42 H 10.759786 4.605696 3.834703 4.499763 6.087026 43 H 10.581408 5.162515 2.768058 4.406565 7.144852 36 37 38 39 40 36 H 0.000000 37 H 5.541056 0.000000 38 H 6.601265 2.178673 0.000000 39 H 8.330651 4.630427 2.454524 0.000000 40 H 6.568027 6.318442 4.961553 4.306502 0.000000 41 H 4.132259 4.798635 4.301444 4.960432 2.480024 42 H 2.718352 6.914619 8.294018 10.217178 8.813608 43 H 3.393094 5.857555 7.480495 9.613711 8.997313 41 42 43 41 H 0.000000 42 H 6.461501 0.000000 43 H 6.643131 1.781815 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): 0.3450229 0.0570252 0.0542936 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 2809.4520242403 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-23567.chk" B after Tr= 0.000001 -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 3.55D-15 for 3025. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 1727 552. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1337. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2490 1730. Error on total polarization charges = 0.00968 SCF Done: E(RM06L) = -1754.61722688 A.U. after 4 cycles NFock= 4 Conv=0.52D-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 -0.000001716 0.000000181 0.000000455 2 9 0.000002001 -0.000000041 -0.000000728 3 9 0.000002074 -0.000000700 -0.000000259 4 8 -0.000000146 -0.000000587 0.000000549 5 1 -0.000000312 -0.000000076 0.000000199 6 7 0.000001391 -0.000002488 0.000001303 7 7 0.000002806 -0.000002183 0.000000953 8 7 0.000000478 -0.000001939 0.000000827 9 7 -0.000000667 0.000000528 -0.000000088 10 7 -0.000002535 0.000002869 -0.000001050 11 6 0.000001145 -0.000002463 0.000000937 12 6 0.000000956 -0.000002144 0.000001320 13 6 0.000000542 -0.000001522 0.000000760 14 6 0.000000446 -0.000000631 0.000000224 15 6 0.000001362 -0.000000579 -0.000000079 16 6 0.000001263 -0.000000298 -0.000000320 17 6 0.000002015 -0.000000174 -0.000000635 18 6 0.000002736 -0.000000339 -0.000000906 19 6 0.000002782 -0.000000152 -0.000000803 20 6 0.000002114 -0.000000526 -0.000000387 21 6 0.000000327 -0.000000224 0.000000022 22 6 -0.000000347 0.000000112 0.000000128 23 6 -0.000001779 0.000000740 0.000000223 24 6 -0.000001540 0.000000815 -0.000000070 25 6 -0.000001675 0.000001266 -0.000000303 26 6 -0.000002516 0.000001553 -0.000000153 27 6 -0.000002753 0.000001945 -0.000000342 28 6 -0.000002116 0.000002090 -0.000000691 29 6 -0.000001254 0.000001850 -0.000000812 30 6 -0.000001036 0.000001394 -0.000000614 31 6 -0.000002343 0.000002530 -0.000000851 32 1 0.000002500 -0.000002792 0.000000990 33 1 -0.000000068 -0.000001948 0.000001376 34 1 0.000000708 -0.000000294 -0.000000089 35 1 0.000003319 -0.000000063 -0.000001195 36 1 0.000000797 -0.000000107 -0.000000200 37 1 -0.000002656 0.000000889 0.000000376 38 1 -0.000003029 0.000001424 0.000000157 39 1 -0.000003416 0.000002133 -0.000000201 40 1 -0.000000774 0.000001981 -0.000001077 41 1 -0.000000385 0.000001243 -0.000000708 42 1 0.000001170 -0.000001615 0.000000686 43 1 0.000000137 -0.000001660 0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003416 RMS 0.000001410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000403 RMS 0.000000064 Search for a local minimum. Step number 29 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 29 DE= -1.00D-11 DEPred=-7.44D-12 R= 1.34D+00 Trust test= 1.34D+00 RLast= 2.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00242 0.00575 0.00665 0.00954 0.01142 Eigenvalues --- 0.01247 0.01522 0.01584 0.01655 0.01797 Eigenvalues --- 0.01804 0.01828 0.01977 0.02041 0.02047 Eigenvalues --- 0.02063 0.02120 0.02127 0.02137 0.02170 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02246 Eigenvalues --- 0.02273 0.02280 0.02381 0.02439 0.02455 Eigenvalues --- 0.02467 0.02713 0.03581 0.04605 0.05289 Eigenvalues --- 0.05527 0.05913 0.06587 0.07085 0.07539 Eigenvalues --- 0.08488 0.08555 0.09222 0.12680 0.13365 Eigenvalues --- 0.15209 0.15451 0.15862 0.15982 0.16000 Eigenvalues --- 0.16003 0.16005 0.16033 0.16053 0.16154 Eigenvalues --- 0.16450 0.17477 0.20341 0.21482 0.22119 Eigenvalues --- 0.22936 0.23137 0.23368 0.23641 0.23911 Eigenvalues --- 0.24042 0.24212 0.24629 0.24949 0.24976 Eigenvalues --- 0.25042 0.25138 0.25866 0.26090 0.26263 Eigenvalues --- 0.26666 0.30611 0.32191 0.33874 0.34067 Eigenvalues --- 0.34271 0.34642 0.34855 0.35028 0.35104 Eigenvalues --- 0.35145 0.35186 0.35283 0.35480 0.35667 Eigenvalues --- 0.35841 0.36362 0.36782 0.37759 0.39664 Eigenvalues --- 0.40453 0.41419 0.41619 0.41803 0.42316 Eigenvalues --- 0.43356 0.43872 0.44404 0.45078 0.45391 Eigenvalues --- 0.45803 0.46483 0.46668 0.46804 0.48876 Eigenvalues --- 0.48997 0.50904 0.51182 0.51456 0.52187 Eigenvalues --- 0.53100 0.54167 0.54626 0.55028 0.56092 Eigenvalues --- 0.59048 0.65722 1.22471 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-9.43215007D-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= 2.41546905D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000444 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 3.37611 -0.00000 0.00000 -0.00000 -0.00000 3.37611 R2 3.19210 -0.00000 0.00000 -0.00000 -0.00000 3.19210 R3 2.55260 0.00000 0.00000 0.00000 0.00000 2.55260 R4 2.59534 0.00000 0.00000 0.00000 0.00000 2.59534 R5 1.82744 0.00000 0.00000 -0.00000 -0.00000 1.82744 R6 2.67661 0.00000 0.00000 0.00000 0.00000 2.67661 R7 2.57146 0.00000 0.00000 0.00000 0.00000 2.57146 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.57349 0.00000 0.00000 0.00000 0.00000 2.57349 R10 2.50387 -0.00000 0.00000 -0.00000 -0.00000 2.50387 R11 2.55155 0.00000 0.00000 0.00000 0.00000 2.55155 R12 2.72704 0.00000 0.00000 0.00000 0.00000 2.72704 R13 2.54021 0.00000 0.00000 0.00000 0.00000 2.54021 R14 2.53741 -0.00000 0.00000 -0.00000 -0.00000 2.53741 R15 2.20883 -0.00000 0.00000 0.00000 0.00000 2.20883 R16 2.04357 0.00000 0.00000 -0.00000 -0.00000 2.04357 R17 2.04128 0.00000 0.00000 -0.00000 -0.00000 2.04128 R18 2.93074 0.00000 0.00000 0.00000 0.00000 2.93074 R19 2.05664 -0.00000 0.00000 -0.00000 -0.00000 2.05664 R20 2.06506 0.00000 0.00000 -0.00000 -0.00000 2.06506 R21 2.94909 0.00000 0.00000 0.00000 0.00000 2.94909 R22 2.79108 -0.00000 0.00000 0.00000 0.00000 2.79108 R23 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R24 2.63511 0.00000 0.00000 0.00000 0.00000 2.63511 R25 2.62340 0.00000 0.00000 -0.00000 -0.00000 2.62340 R26 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R27 2.63850 -0.00000 0.00000 0.00000 0.00000 2.63850 R28 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R29 2.05819 0.00000 0.00000 0.00000 0.00000 2.05819 R30 2.58760 0.00000 0.00000 0.00000 0.00000 2.58760 R31 2.60796 -0.00000 0.00000 -0.00000 -0.00000 2.60796 R32 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R33 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R34 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R35 2.76899 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2.25385 A8 1.95273 -0.00000 0.00000 -0.00000 -0.00000 1.95273 A9 2.02160 0.00000 0.00000 0.00000 0.00000 2.02160 A10 2.14702 -0.00000 0.00000 -0.00000 -0.00000 2.14702 A11 2.11452 -0.00000 0.00000 -0.00000 -0.00000 2.11452 A12 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A13 2.21871 0.00000 0.00000 0.00000 0.00000 2.21871 A14 2.13494 0.00000 0.00000 -0.00000 -0.00000 2.13494 A15 1.94375 0.00000 0.00000 0.00000 0.00000 1.94375 A16 1.88171 -0.00000 0.00000 -0.00000 -0.00000 1.88171 A17 1.91145 -0.00000 0.00000 -0.00000 -0.00000 1.91145 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.88666 -0.00000 0.00000 0.00000 0.00000 1.88666 A20 1.91214 0.00000 0.00000 -0.00000 -0.00000 1.91214 A21 1.81921 0.00000 0.00000 -0.00000 -0.00000 1.81921 A22 1.94300 0.00000 0.00000 0.00000 0.00000 1.94300 A23 1.95895 -0.00000 0.00000 -0.00000 -0.00000 1.95895 A24 1.89902 0.00000 0.00000 0.00000 0.00000 1.89902 A25 1.93123 0.00000 0.00000 0.00000 0.00000 1.93123 A26 1.91023 0.00000 0.00000 0.00000 0.00000 1.91023 A27 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A28 2.12179 0.00000 0.00000 0.00000 0.00000 2.12179 A29 2.06522 -0.00000 0.00000 -0.00000 -0.00000 2.06522 A30 2.07759 0.00000 0.00000 0.00000 0.00000 2.07759 A31 2.12486 -0.00000 0.00000 -0.00000 -0.00000 2.12486 A32 2.07938 -0.00000 0.00000 0.00000 0.00000 2.07938 A33 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 A34 2.08696 -0.00000 0.00000 0.00000 0.00000 2.08696 A35 2.12896 0.00000 0.00000 0.00000 0.00000 2.12896 A36 2.06270 0.00000 0.00000 0.00000 0.00000 2.06270 A37 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A38 2.14955 -0.00000 0.00000 -0.00000 -0.00000 2.14955 A39 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A40 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 A41 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A42 2.12979 0.00000 0.00000 0.00000 0.00000 2.12979 A43 2.23316 -0.00000 0.00000 -0.00000 -0.00000 2.23316 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.00699 0.00000 0.00000 0.00000 0.00000 2.00699 A46 1.96746 0.00000 0.00000 0.00000 0.00000 1.96746 A47 2.18601 -0.00000 0.00000 -0.00000 -0.00000 2.18601 A48 2.12825 0.00000 0.00000 0.00000 0.00000 2.12826 A49 1.95263 0.00000 0.00000 0.00000 0.00000 1.95263 A50 2.09828 -0.00000 0.00000 -0.00000 -0.00000 2.09828 A51 2.23223 -0.00000 0.00000 -0.00000 -0.00000 2.23223 A52 2.00294 -0.00000 0.00000 -0.00000 -0.00000 2.00294 A53 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A54 2.18122 0.00000 0.00000 0.00000 0.00000 2.18122 A55 2.11979 -0.00000 0.00000 -0.00000 -0.00000 2.11979 A56 2.08574 0.00000 0.00000 0.00000 0.00000 2.08574 A57 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A58 2.10708 0.00000 0.00000 0.00000 0.00000 2.10708 A59 2.10372 0.00000 0.00000 0.00000 0.00000 2.10372 A60 2.07238 -0.00000 0.00000 -0.00000 -0.00000 2.07238 A61 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A62 2.10076 0.00000 0.00000 -0.00000 -0.00000 2.10076 A63 2.09196 -0.00000 0.00000 0.00000 0.00000 2.09196 A64 2.09352 -0.00000 0.00000 0.00000 0.00000 2.09352 A65 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A66 2.09572 0.00000 0.00000 -0.00000 -0.00000 2.09572 A67 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A68 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A69 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A70 2.10737 0.00000 0.00000 0.00000 0.00000 2.10737 A71 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A72 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A74 3.14176 -0.00000 0.00000 0.00000 0.00000 3.14176 D1 -0.01462 -0.00000 0.00000 -0.00001 -0.00001 -0.01462 D2 3.06957 -0.00000 0.00000 -0.00000 -0.00000 3.06957 D3 0.00535 0.00000 0.00000 0.00001 0.00001 0.00536 D4 3.13752 0.00000 0.00000 0.00000 0.00000 3.13752 D5 -2.98219 -0.00000 0.00000 -0.00000 -0.00000 -2.98219 D6 -0.93784 -0.00000 0.00000 -0.00000 -0.00000 -0.93784 D7 1.21029 -0.00000 0.00000 -0.00000 -0.00000 1.21029 D8 0.00321 0.00000 0.00000 0.00001 0.00001 0.00322 D9 3.13440 -0.00000 0.00000 -0.00000 -0.00000 3.13440 D10 -0.01172 -0.00000 0.00000 0.00000 0.00000 -0.01172 D11 3.13375 -0.00000 0.00000 -0.00000 -0.00000 3.13375 D12 -0.01329 0.00000 0.00000 0.00001 0.00001 -0.01327 D13 -3.03319 0.00000 0.00000 0.00001 0.00001 -3.03318 D14 0.00625 -0.00000 0.00000 -0.00001 -0.00001 0.00623 D15 -3.12515 -0.00000 0.00000 -0.00000 -0.00000 -3.12516 D16 0.01664 -0.00000 0.00000 -0.00001 -0.00001 0.01663 D17 -3.12862 -0.00000 0.00000 -0.00000 -0.00000 -3.12862 D18 3.02319 -0.00000 0.00000 -0.00000 -0.00000 3.02318 D19 -0.12207 -0.00000 0.00000 0.00000 0.00000 -0.12207 D20 1.72648 0.00000 0.00000 0.00000 0.00000 1.72649 D21 -0.39145 0.00000 0.00000 0.00000 0.00000 -0.39144 D22 -2.47084 0.00000 0.00000 0.00000 0.00000 -2.47083 D23 -1.26729 -0.00000 0.00000 -0.00000 -0.00000 -1.26730 D24 2.89796 -0.00000 0.00000 -0.00000 -0.00000 2.89796 D25 0.81857 -0.00000 0.00000 -0.00000 -0.00000 0.81857 D26 0.02002 0.00000 0.00000 0.00000 0.00000 0.02002 D27 -3.06634 0.00000 0.00000 0.00000 0.00000 -3.06634 D28 -0.01623 0.00000 0.00000 0.00000 0.00000 -0.01623 D29 3.13139 -0.00000 0.00000 -0.00000 -0.00000 3.13139 D30 1.18762 0.00000 0.00000 0.00001 0.00001 1.18763 D31 -0.88694 0.00000 0.00000 0.00001 0.00001 -0.88694 D32 -2.98623 -0.00000 0.00000 0.00000 0.00000 -2.98623 D33 -3.00492 0.00000 0.00000 0.00001 0.00001 -3.00492 D34 1.20370 0.00000 0.00000 0.00001 0.00001 1.20370 D35 -0.89559 -0.00000 0.00000 0.00000 0.00000 -0.89558 D36 -0.91291 0.00000 0.00000 0.00001 0.00001 -0.91290 D37 -2.98747 0.00000 0.00000 0.00000 0.00000 -2.98747 D38 1.19643 -0.00000 0.00000 0.00000 0.00000 1.19643 D39 -0.08400 -0.00000 0.00000 -0.00000 -0.00000 -0.08400 D40 -3.10303 -0.00000 0.00000 -0.00000 -0.00000 -3.10303 D41 1.91120 -0.00000 0.00000 -0.00000 -0.00000 1.91120 D42 -1.10783 -0.00000 0.00000 -0.00000 -0.00000 -1.10783 D43 -2.25977 0.00000 0.00000 -0.00000 -0.00000 -2.25977 D44 1.00439 0.00000 0.00000 -0.00000 -0.00000 1.00439 D45 0.20843 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0.00000 0.00000 -0.00000 -0.00000 -3.12012 D64 0.05964 -0.00000 0.00000 -0.00000 -0.00000 0.05964 D65 0.06019 0.00000 0.00000 0.00000 0.00000 0.06019 D66 -3.04324 0.00000 0.00000 0.00000 0.00000 -3.04324 D67 -0.02942 0.00000 0.00000 -0.00000 -0.00000 -0.02942 D68 3.07215 0.00000 0.00000 0.00000 0.00000 3.07215 D69 3.05373 0.00000 0.00000 0.00000 0.00000 3.05373 D70 -0.02441 -0.00000 0.00000 -0.00000 -0.00000 -0.02441 D71 0.03410 -0.00000 0.00000 -0.00000 -0.00000 0.03410 D72 3.11330 0.00000 0.00000 0.00000 0.00000 3.11330 D73 -3.08250 -0.00000 0.00000 -0.00000 -0.00000 -3.08250 D74 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D75 0.00486 -0.00000 0.00000 -0.00000 -0.00000 0.00485 D76 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D77 -3.12641 -0.00000 0.00000 -0.00000 -0.00000 -3.12641 D78 0.00884 0.00000 0.00000 0.00000 0.00000 0.00884 D79 -3.08543 0.00000 0.00000 -0.00000 -0.00000 -3.08543 D80 0.05320 0.00000 0.00000 -0.00000 -0.00000 0.05320 D81 0.06284 -0.00000 0.00000 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0.00021 D100 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D101 3.14040 0.00000 0.00000 0.00000 0.00000 3.14040 D102 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D103 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 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 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.315944D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175956 5.357288 7.775220 2 9 0 0.039407 7.367730 1.070630 3 9 0 2.829271 10.167661 4.825036 4 8 0 2.569314 5.935557 5.052302 5 1 0 1.619741 5.752632 5.048037 6 7 0 4.945931 6.168576 1.651670 7 7 0 4.798796 8.215015 2.635929 8 7 0 4.641411 7.222430 3.554948 9 7 0 1.773141 7.738234 8.786738 10 7 0 0.082702 9.097375 16.079640 11 6 0 4.981364 7.522592 1.521114 12 6 0 4.720373 6.019795 2.946238 13 6 0 4.279763 7.531726 4.917314 14 6 0 2.760206 7.335114 5.157145 15 6 0 1.972728 8.099985 4.047958 16 6 0 1.291157 7.382838 3.062872 17 6 0 0.697462 8.074005 2.015476 18 6 0 0.724656 9.467917 1.939753 19 6 0 1.427006 10.159636 2.905718 20 6 0 2.046299 9.487049 3.925074 21 6 0 2.370740 7.854589 6.483764 22 6 0 2.086704 7.135439 7.626892 23 6 0 1.806373 5.512884 9.416121 24 6 0 1.626385 6.854086 9.786585 25 6 0 1.295658 7.315178 11.137539 26 6 0 1.202044 6.420518 12.213954 27 6 0 0.890004 6.872949 13.484833 28 6 0 0.665101 8.241127 13.701847 29 6 0 0.757448 9.145121 12.631453 30 6 0 1.070086 8.681431 11.365651 31 6 0 0.345098 8.711460 15.007978 32 1 0 5.156251 8.019081 0.576462 33 1 0 4.611181 5.090759 3.486420 34 1 0 1.257476 6.300167 3.066621 35 1 0 0.163147 9.958254 1.145699 36 1 0 2.317799 8.932536 6.595338 37 1 0 1.725757 4.634263 10.041732 38 1 0 1.378346 5.360113 12.066346 39 1 0 0.820460 6.176376 14.312936 40 1 0 0.583398 10.202043 12.801722 41 1 0 1.144031 9.372113 10.532928 42 1 0 4.565397 8.563791 5.111505 43 1 0 4.819433 6.868565 5.597860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318350 0.000000 3 F 5.680677 5.451469 0.000000 4 O 2.811300 4.930037 4.246167 0.000000 5 H 2.811263 4.574468 4.583140 0.967042 0.000000 6 N 6.769698 5.084246 5.526588 4.155346 4.771987 7 N 6.438804 5.081322 3.533276 4.000672 4.689135 8 N 5.231436 5.231767 3.683933 2.862114 3.676971 9 N 2.618078 7.917160 4.765775 4.222505 4.236039 10 N 9.345231 15.108405 11.634228 11.738079 11.629534 11 C 7.188373 4.964863 4.748030 4.561355 5.183865 12 C 5.498367 5.219796 4.930612 3.011587 3.755377 13 C 4.161948 5.727521 3.010082 2.343419 3.202808 14 C 3.332786 4.909523 2.852786 1.416401 1.953667 15 C 4.632081 3.624694 2.369135 2.459547 2.575815 16 C 5.204992 2.352899 3.636792 2.772389 2.589675 17 C 6.537672 1.350776 4.101418 4.159220 3.928842 18 C 7.283970 2.373969 3.639217 5.056510 4.926048 19 C 6.880082 3.617696 2.377013 4.873965 4.903913 20 C 5.647598 4.082522 1.373393 3.762617 3.922865 21 C 2.818211 5.913896 2.883042 2.402332 2.653966 22 C 1.786558 6.872405 4.194779 2.881171 2.963225 23 C 1.689189 8.729825 6.617502 4.450129 4.378638 24 C 2.566714 8.874131 6.086352 4.913883 4.864882 25 C 3.989167 10.145126 7.094810 6.368333 6.295126 26 C 4.667046 11.243780 8.443048 7.307111 7.209085 27 C 6.045708 12.453143 9.466149 8.649067 8.542081 28 C 6.761962 12.676828 9.337716 9.151848 9.054964 29 C 6.320035 11.718674 8.141142 8.427792 8.352288 30 C 5.016380 10.429552 6.934209 7.045983 6.985143 31 C 8.180177 14.005310 10.582247 10.572050 10.468037 32 H 8.233433 5.181752 5.299208 5.573729 6.135037 33 H 4.939146 5.649935 5.544549 2.708300 3.438814 34 H 4.889124 2.570479 4.529908 2.407652 2.087352 35 H 8.316901 2.594565 4.548581 6.101908 5.919220 36 H 3.767578 6.177547 2.218357 3.380253 3.604611 37 H 2.421264 9.528709 7.684410 5.224879 5.118494 38 H 4.364625 11.257400 8.812166 7.137671 7.033420 39 H 6.726812 13.318709 10.487417 9.427397 9.308961 40 H 7.160560 12.080885 8.286896 9.066437 8.999494 41 H 4.978820 9.735134 6.004413 6.624094 6.588701 42 H 4.804838 6.184159 2.380882 3.300828 4.072289 43 H 3.743370 6.602547 3.929635 2.496231 3.433022 6 7 8 9 10 6 N 0.000000 7 N 2.275594 0.000000 8 N 2.196771 1.361834 0.000000 9 N 7.964898 6.871270 5.988710 0.000000 10 N 15.504682 14.274223 13.459761 7.608631 0.000000 11 C 1.360757 1.324989 2.083782 7.945344 15.441098 12 C 1.322466 2.218430 1.350220 6.763923 14.264142 13 C 3.600887 2.437416 1.443086 4.615001 12.027638 14 C 4.292617 3.359554 2.473594 3.782954 11.383122 15 C 4.279307 3.161283 2.852197 4.756757 12.219998 16 C 4.101621 3.630197 3.389996 5.755106 13.184697 17 C 4.670386 4.150396 4.318552 6.864387 14.114741 18 C 5.365427 4.318917 4.795002 7.139490 14.159300 19 C 5.466628 3.901705 4.402395 6.369410 13.284869 20 C 4.958678 3.294875 3.464116 5.173852 12.318320 21 C 5.729169 4.564120 3.759460 2.382089 9.942860 22 C 6.694272 5.781923 4.807788 1.344219 8.905850 23 C 8.400801 7.888416 6.731518 2.312879 7.760290 24 C 8.812839 7.940289 6.932486 1.342739 6.856956 25 C 10.228436 9.238996 8.288447 2.435823 5.391831 26 C 11.209014 10.387271 9.351508 3.715957 4.833427 27 C 12.528784 11.609414 10.620631 4.858060 3.511813 28 C 12.954834 11.812817 10.945700 5.063493 2.593501 29 C 12.122658 10.821648 10.058074 4.218151 3.513909 30 C 10.756302 9.504149 8.711494 2.834555 4.834214 31 C 14.353566 13.158627 12.322638 6.456803 1.168863 32 H 2.150506 2.099421 3.125874 8.884421 16.347848 33 H 2.154079 3.243380 2.132986 6.569396 13.969584 34 H 3.952733 4.048837 3.541193 5.920615 13.362003 35 H 6.123128 5.171935 5.774432 8.118254 14.958949 36 H 6.243910 4.727272 4.191374 2.554455 9.745501 37 H 9.116840 8.781302 7.568224 3.348416 7.686047 38 H 11.038421 10.429894 9.303747 4.070277 5.634922 39 H 13.316426 12.503426 11.464214 5.821156 3.492530 40 H 12.634247 11.183076 10.528457 4.858595 3.495101 41 H 10.178106 8.778313 8.095988 2.472756 5.654017 42 H 4.225200 2.510895 2.056185 4.688878 11.860828 43 H 4.009788 3.253673 2.080962 4.495015 11.716309 11 12 13 14 15 11 C 0.000000 12 C 2.087461 0.000000 13 C 3.467926 2.522938 0.000000 14 C 4.264906 3.234259 1.550880 0.000000 15 C 3.971173 3.618083 2.530041 1.560591 0.000000 16 C 4.001772 3.692020 3.520353 2.558586 1.396149 17 C 4.347444 4.611931 4.641941 3.830269 2.399575 18 C 4.698842 5.372924 5.025286 4.363935 2.805967 19 C 4.637304 5.290198 4.369285 3.850230 2.417579 20 C 4.272321 4.486719 3.129887 2.580404 1.394439 21 C 5.617248 4.626158 2.490457 1.476975 2.480279 22 C 6.768270 5.485381 3.508327 2.567708 3.708384 23 C 8.743606 7.113912 5.516579 4.729608 5.961371 24 C 8.945434 7.553751 5.586538 4.790474 5.882521 25 C 10.300636 8.972408 6.902389 6.157143 7.164950 26 C 11.394502 9.921179 7.996755 7.284429 8.372458 27 C 12.660642 11.245514 9.237252 8.547610 9.577710 28 C 12.942824 11.707377 9.525600 8.844335 9.743069 29 C 11.996404 10.921347 8.632362 7.946851 8.731873 30 C 10.656262 9.554864 7.294168 6.573782 7.396045 31 C 14.310970 13.110060 10.894716 10.235525 11.097077 32 H 1.081412 3.130969 4.455193 5.214547 4.710907 33 H 3.148536 1.080198 2.848792 3.354782 4.041312 34 H 4.213105 3.476313 3.751802 2.774816 2.171163 35 H 5.411895 6.286630 6.087664 5.451356 3.892410 36 H 5.901718 5.250939 2.937233 2.194512 2.702104 37 H 9.567777 7.825182 6.417000 5.676607 6.928027 38 H 11.351651 9.735538 8.015159 7.317596 8.494395 39 H 13.518733 12.018139 10.103536 9.430471 10.507034 40 H 12.400552 11.477645 9.108106 8.449694 9.109186 41 H 9.967881 9.032504 6.689915 5.971635 6.660322 42 H 3.761387 3.344296 1.088327 2.184135 2.840455 43 H 4.132050 2.785916 1.092780 2.156922 3.467322 16 17 18 19 20 16 C 0.000000 17 C 1.388245 0.000000 18 C 2.435134 1.396232 0.000000 19 C 2.784558 2.382147 1.380167 0.000000 20 C 2.396109 2.731780 2.385080 1.369300 0.000000 21 C 3.618086 4.776359 5.095140 4.359620 3.052389 22 C 4.639437 5.856526 6.295965 5.645392 4.385790 23 C 6.642737 7.909398 8.526927 8.007595 6.782562 24 C 6.752797 7.920936 8.319735 7.636277 6.439420 25 C 8.074952 9.173096 9.463593 8.710400 7.569685 26 C 9.201972 10.343963 10.727243 10.033686 8.878170 27 C 10.442135 11.533680 11.834275 11.090913 9.977952 28 C 10.691885 11.687611 11.826048 10.991705 9.952152 29 C 9.744138 10.670045 10.696621 9.801401 8.807899 30 C 8.406625 9.377291 9.464958 8.595519 7.547463 31 C 12.055945 13.012902 13.095602 12.236520 11.239501 32 H 4.639611 4.685572 4.857647 4.890264 4.799993 33 H 4.056548 5.136209 6.054484 6.014125 5.108660 34 H 1.083201 2.136591 3.404169 3.866540 3.393435 35 H 3.403047 2.142988 1.089149 2.176135 3.390166 36 H 3.991726 4.933326 4.949668 3.989058 2.740713 37 H 7.513190 8.792611 9.487280 9.030044 7.814460 38 H 9.228302 10.433063 10.947568 10.341900 9.151944 39 H 11.324356 12.443618 12.803869 12.097887 10.971367 40 H 10.163367 10.994756 10.887665 9.931987 9.024753 41 H 7.731792 8.627370 8.603936 7.672978 6.670160 42 H 4.038836 4.978576 5.062485 4.154722 2.933578 43 H 4.374857 5.592603 6.074996 5.439424 4.164726 21 22 23 24 25 21 C 0.000000 22 C 1.380070 0.000000 23 C 3.794840 2.431586 0.000000 24 C 3.530396 2.226056 1.403019 0.000000 25 C 4.806702 3.603152 2.544086 1.465286 0.000000 26 C 6.021419 4.725978 3.002812 2.502033 1.402800 27 C 7.222961 5.984686 4.386790 3.770896 2.422790 28 C 7.426933 6.336291 5.207039 4.263476 2.798332 29 C 6.485542 5.554401 4.963038 3.754619 2.422837 30 C 5.119393 4.171561 3.792423 2.478328 1.403412 31 C 8.803390 7.745802 6.605685 5.688100 4.222968 32 H 6.533173 7.740252 9.779687 9.931944 11.266588 33 H 4.652140 5.262814 6.573164 7.190995 8.630200 34 H 3.915667 4.709710 6.421624 6.752839 8.134582 35 H 6.147667 7.326269 9.532124 9.297410 10.397370 36 H 1.084999 2.084962 4.462330 3.870667 4.928713 37 H 4.842070 3.495371 1.081602 2.236647 2.927983 38 H 6.194552 4.833457 2.688910 2.736931 2.166056 39 H 8.155715 6.872143 5.038952 4.647220 3.406732 40 H 6.972928 6.200230 5.911529 4.624683 3.407464 41 H 4.494822 3.786342 4.071806 2.670235 2.149308 42 H 2.683763 3.809367 5.953987 5.780766 6.968738 43 H 2.784451 3.414088 5.049308 5.266989 6.580615 26 27 28 29 30 26 C 0.000000 27 C 1.384628 0.000000 28 C 2.411794 1.403421 0.000000 29 C 2.792030 2.430760 1.404093 0.000000 30 C 2.418421 2.791768 2.411575 1.383837 0.000000 31 C 3.713400 2.448880 1.424637 2.450707 3.713900 32 H 12.394449 13.643332 13.874273 12.881779 11.556039 33 H 9.463632 10.816266 11.395232 10.720109 9.354922 34 H 9.148292 10.440415 10.827108 9.991486 8.635938 35 H 11.666240 12.739767 12.682955 11.529827 10.339257 36 H 6.254917 7.331142 7.328842 6.238154 4.937178 37 H 2.860687 4.191079 5.246990 5.290757 4.308391 38 H 1.085048 2.130553 3.388780 3.877002 3.408394 39 H 2.147309 1.084344 2.158880 3.412447 3.876093 40 H 3.876613 3.412260 2.159188 1.084606 2.147423 41 H 3.397223 3.876093 3.398610 2.145874 1.084406 42 H 8.145584 9.299467 9.439830 8.449144 7.165569 43 H 7.553737 8.811627 9.209615 8.435274 7.114176 31 32 33 34 35 31 C 0.000000 32 H 15.228106 0.000000 33 H 12.808404 4.164136 0.000000 34 H 12.216496 4.935180 3.589741 0.000000 35 H 13.919424 5.386605 6.996892 4.274237 0.000000 36 H 8.643664 6.716999 5.448323 4.528299 5.949218 37 H 6.572164 10.621517 7.176780 7.186564 10.484562 38 H 4.577371 12.383865 9.172726 9.049495 11.911345 39 H 2.671273 14.521892 11.522220 11.255483 13.715348 40 H 2.673236 13.233793 11.363235 10.509577 11.666144 41 H 4.593563 10.819419 8.944518 8.074371 9.456520 42 H 10.759781 4.605696 3.834703 4.499765 6.087032 43 H 10.581410 5.162516 2.768057 4.406561 7.144853 36 37 38 39 40 36 H 0.000000 37 H 5.541056 0.000000 38 H 6.601265 2.178672 0.000000 39 H 8.330651 4.630427 2.454524 0.000000 40 H 6.568028 6.318442 4.961553 4.306502 0.000000 41 H 4.132260 4.798635 4.301444 4.960432 2.480024 42 H 2.718351 6.914614 8.294013 10.217173 8.813605 43 H 3.393098 5.857553 7.480495 9.613711 8.997316 41 42 43 41 H 0.000000 42 H 6.461499 0.000000 43 H 6.643134 1.781815 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): 0.3450233 0.0570252 0.0542936 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 2809.4521206761 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-23567.chk" B after Tr= -0.000001 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 3.44D-15 for 3104. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 2300 2121. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3104. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3291 1775. Error on total polarization charges = 0.00968 SCF Done: E(RM06L) = -1754.61722688 A.U. after 5 cycles NFock= 5 Conv=0.26D-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 -0.000001191 0.000000206 0.000000504 2 9 0.000001978 -0.000000051 -0.000000763 3 9 0.000002014 -0.000000920 -0.000000391 4 8 -0.000000132 -0.000000593 0.000000347 5 1 -0.000000326 -0.000000062 0.000000106 6 7 0.000000847 -0.000002436 0.000001240 7 7 0.000000670 -0.000002206 0.000000609 8 7 0.000001786 -0.000001993 0.000001086 9 7 -0.000000503 0.000000620 -0.000000219 10 7 -0.000002531 0.000002859 -0.000001070 11 6 0.000002899 -0.000002549 0.000001199 12 6 0.000000167 -0.000002043 0.000001194 13 6 0.000000725 -0.000001477 0.000000856 14 6 0.000000544 -0.000000621 0.000000252 15 6 0.000001261 -0.000000346 -0.000000252 16 6 0.000001344 -0.000000290 -0.000000190 17 6 0.000002027 -0.000000136 -0.000000582 18 6 0.000002819 -0.000000207 -0.000000877 19 6 0.000002751 -0.000000517 -0.000000791 20 6 0.000002203 -0.000000485 -0.000000210 21 6 0.000000305 -0.000000168 -0.000000012 22 6 -0.000000709 0.000000169 -0.000000014 23 6 -0.000002247 0.000000606 0.000000238 24 6 -0.000001286 0.000000865 0.000000042 25 6 -0.000001668 0.000001313 -0.000000271 26 6 -0.000002538 0.000001541 -0.000000083 27 6 -0.000002754 0.000001975 -0.000000321 28 6 -0.000002114 0.000002093 -0.000000694 29 6 -0.000001267 0.000001819 -0.000000783 30 6 -0.000001047 0.000001412 -0.000000623 31 6 -0.000002347 0.000002543 -0.000000831 32 1 0.000002544 -0.000002790 0.000000984 33 1 -0.000000053 -0.000001970 0.000001383 34 1 0.000000712 -0.000000280 -0.000000098 35 1 0.000003316 -0.000000063 -0.000001188 36 1 0.000000836 -0.000000141 -0.000000190 37 1 -0.000002693 0.000000780 0.000000467 38 1 -0.000003022 0.000001379 0.000000135 39 1 -0.000003416 0.000002134 -0.000000200 40 1 -0.000000772 0.000001979 -0.000001078 41 1 -0.000000378 0.000001250 -0.000000730 42 1 0.000001159 -0.000001552 0.000000676 43 1 0.000000088 -0.000001645 0.000001145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003416 RMS 0.000001414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000522 RMS 0.000000082 Search for a local minimum. Step number 30 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 30 DE= 2.36D-11 DEPred=-1.32D-11 R=-1.80D+00 Trust test=-1.80D+00 RLast= 3.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00241 0.00555 0.00683 0.00954 0.01137 Eigenvalues --- 0.01242 0.01520 0.01582 0.01677 0.01799 Eigenvalues --- 0.01805 0.01828 0.01978 0.02040 0.02046 Eigenvalues --- 0.02060 0.02120 0.02127 0.02137 0.02170 Eigenvalues --- 0.02172 0.02191 0.02206 0.02212 0.02246 Eigenvalues --- 0.02271 0.02288 0.02383 0.02438 0.02455 Eigenvalues --- 0.02464 0.02748 0.03596 0.04599 0.05291 Eigenvalues --- 0.05527 0.05931 0.06586 0.07091 0.07540 Eigenvalues --- 0.08494 0.08556 0.09204 0.12677 0.13378 Eigenvalues --- 0.15209 0.15443 0.15863 0.15982 0.16000 Eigenvalues --- 0.16003 0.16005 0.16033 0.16053 0.16156 Eigenvalues --- 0.16446 0.17498 0.20336 0.21470 0.22119 Eigenvalues --- 0.22917 0.23125 0.23367 0.23635 0.23916 Eigenvalues --- 0.24042 0.24213 0.24636 0.24948 0.24974 Eigenvalues --- 0.25043 0.25139 0.25872 0.26091 0.26269 Eigenvalues --- 0.26695 0.30699 0.32183 0.33868 0.34086 Eigenvalues --- 0.34262 0.34655 0.34855 0.35029 0.35104 Eigenvalues --- 0.35145 0.35186 0.35284 0.35478 0.35669 Eigenvalues --- 0.35842 0.36352 0.36813 0.37767 0.39677 Eigenvalues --- 0.40430 0.41396 0.41611 0.41861 0.42315 Eigenvalues --- 0.43340 0.43883 0.44391 0.45097 0.45396 Eigenvalues --- 0.45834 0.46494 0.46669 0.46832 0.48852 Eigenvalues --- 0.49005 0.50909 0.51189 0.51594 0.52248 Eigenvalues --- 0.53101 0.54161 0.54615 0.55052 0.56099 Eigenvalues --- 0.59036 0.65738 1.22468 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.51916786D-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= 2.41139641D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000559 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 3.37611 0.00000 0.00000 0.00000 0.00000 3.37611 R2 3.19210 0.00000 0.00000 0.00000 0.00000 3.19210 R3 2.55260 0.00000 0.00000 0.00000 0.00000 2.55260 R4 2.59534 -0.00000 0.00000 -0.00000 -0.00000 2.59534 R5 1.82744 0.00000 0.00000 -0.00000 -0.00000 1.82744 R6 2.67661 0.00000 0.00000 -0.00000 -0.00000 2.67661 R7 2.57146 -0.00000 0.00000 -0.00000 -0.00000 2.57146 R8 2.49910 0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.57349 0.00000 0.00000 0.00000 0.00000 2.57349 R10 2.50387 0.00000 0.00000 0.00000 0.00000 2.50387 R11 2.55155 -0.00000 0.00000 0.00000 0.00000 2.55155 R12 2.72704 -0.00000 0.00000 -0.00000 -0.00000 2.72704 R13 2.54021 0.00000 0.00000 0.00000 0.00000 2.54021 R14 2.53741 0.00000 0.00000 0.00000 0.00000 2.53741 R15 2.20883 -0.00000 0.00000 0.00000 0.00000 2.20883 R16 2.04357 0.00000 0.00000 -0.00000 -0.00000 2.04357 R17 2.04128 0.00000 0.00000 -0.00000 -0.00000 2.04128 R18 2.93074 -0.00000 0.00000 -0.00000 -0.00000 2.93074 R19 2.05664 0.00000 0.00000 0.00000 0.00000 2.05664 R20 2.06506 0.00000 0.00000 -0.00000 -0.00000 2.06506 R21 2.94909 -0.00000 0.00000 -0.00000 -0.00000 2.94909 R22 2.79108 0.00000 0.00000 0.00000 0.00000 2.79108 R23 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R24 2.63511 -0.00000 0.00000 -0.00000 -0.00000 2.63511 R25 2.62340 0.00000 0.00000 0.00000 0.00000 2.62340 R26 2.04695 0.00000 0.00000 -0.00000 -0.00000 2.04695 R27 2.63850 -0.00000 0.00000 0.00000 0.00000 2.63850 R28 2.60814 -0.00000 0.00000 -0.00000 -0.00000 2.60814 R29 2.05819 0.00000 0.00000 -0.00000 -0.00000 2.05819 R30 2.58760 -0.00000 0.00000 -0.00000 -0.00000 2.58760 R31 2.60796 0.00000 0.00000 0.00000 0.00000 2.60796 R32 2.05035 0.00000 0.00000 -0.00000 -0.00000 2.05035 R33 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R34 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R35 2.76899 0.00000 0.00000 0.00000 0.00000 2.76899 R36 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R37 2.65206 -0.00000 0.00000 0.00000 0.00000 2.65206 R38 2.61657 0.00000 0.00000 0.00000 0.00000 2.61657 R39 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 R40 2.65208 -0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R42 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R43 2.69217 0.00000 0.00000 -0.00000 -0.00000 2.69217 R44 2.61507 0.00000 0.00000 -0.00000 -0.00000 2.61507 R45 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.54884 0.00000 0.00000 0.00000 0.00000 1.54884 A2 1.89608 -0.00000 0.00000 0.00000 0.00000 1.89608 A3 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A4 1.77504 -0.00000 0.00000 0.00000 0.00000 1.77504 A5 1.91580 0.00000 0.00000 -0.00000 -0.00000 1.91580 A6 2.10579 0.00000 0.00000 -0.00000 -0.00000 2.10579 A7 2.25385 -0.00000 0.00000 -0.00000 -0.00000 2.25385 A8 1.95273 0.00000 0.00000 0.00000 0.00000 1.95273 A9 2.02160 -0.00000 0.00000 -0.00000 -0.00000 2.02160 A10 2.14702 0.00000 0.00000 0.00000 0.00000 2.14702 A11 2.11452 0.00000 0.00000 0.00000 0.00000 2.11452 A12 1.92952 -0.00000 0.00000 0.00000 0.00000 1.92952 A13 2.21871 -0.00000 0.00000 -0.00000 -0.00000 2.21871 A14 2.13494 0.00000 0.00000 0.00000 0.00000 2.13494 A15 1.94375 -0.00000 0.00000 -0.00000 -0.00000 1.94375 A16 1.88171 0.00000 0.00000 0.00000 0.00000 1.88171 A17 1.91145 0.00000 0.00000 0.00000 0.00000 1.91145 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.88666 0.00000 0.00000 -0.00000 -0.00000 1.88666 A20 1.91214 -0.00000 0.00000 0.00000 0.00000 1.91214 A21 1.81921 -0.00000 0.00000 -0.00000 -0.00000 1.81921 A22 1.94300 -0.00000 0.00000 -0.00000 -0.00000 1.94300 A23 1.95895 0.00000 0.00000 0.00000 0.00000 1.95895 A24 1.89902 -0.00000 0.00000 -0.00000 -0.00000 1.89902 A25 1.93123 -0.00000 0.00000 -0.00000 -0.00000 1.93123 A26 1.91023 -0.00000 0.00000 -0.00000 -0.00000 1.91023 A27 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A28 2.12179 -0.00000 0.00000 -0.00000 -0.00000 2.12179 A29 2.06522 0.00000 0.00000 0.00000 0.00000 2.06522 A30 2.07759 -0.00000 0.00000 -0.00000 -0.00000 2.07759 A31 2.12486 0.00000 0.00000 -0.00000 -0.00000 2.12486 A32 2.07938 -0.00000 0.00000 0.00000 0.00000 2.07938 A33 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 A34 2.08696 0.00000 0.00000 -0.00000 -0.00000 2.08696 A35 2.12896 -0.00000 0.00000 -0.00000 -0.00000 2.12896 A36 2.06270 -0.00000 0.00000 -0.00000 -0.00000 2.06270 A37 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A38 2.14955 0.00000 0.00000 0.00000 0.00000 2.14955 A39 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A40 2.05475 -0.00000 0.00000 -0.00000 -0.00000 2.05475 A41 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A42 2.12979 -0.00000 0.00000 -0.00000 -0.00000 2.12979 A43 2.23316 0.00000 0.00000 0.00000 0.00000 2.23316 A44 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.00699 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2.09196 A64 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A65 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A66 2.09572 -0.00000 0.00000 0.00000 0.00000 2.09572 A67 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A68 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A69 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A70 2.10737 -0.00000 0.00000 -0.00000 -0.00000 2.10737 A71 2.07634 0.00000 0.00000 -0.00000 -0.00000 2.07634 A72 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A74 3.14176 -0.00000 0.00000 0.00000 0.00000 3.14176 D1 -0.01462 0.00000 0.00000 0.00001 0.00001 -0.01462 D2 3.06957 0.00000 0.00000 0.00000 0.00000 3.06957 D3 0.00536 -0.00000 0.00000 -0.00001 -0.00001 0.00535 D4 3.13752 -0.00000 0.00000 -0.00000 -0.00000 3.13752 D5 -2.98219 0.00000 0.00000 0.00000 0.00000 -2.98219 D6 -0.93784 0.00000 0.00000 0.00000 0.00000 -0.93784 D7 1.21029 0.00000 0.00000 0.00000 0.00000 1.21029 D8 0.00322 -0.00000 0.00000 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D27 -3.06634 -0.00000 0.00000 -0.00000 -0.00000 -3.06634 D28 -0.01623 -0.00000 0.00000 -0.00000 -0.00000 -0.01623 D29 3.13139 0.00000 0.00000 0.00000 0.00000 3.13139 D30 1.18763 -0.00000 0.00000 -0.00001 -0.00001 1.18762 D31 -0.88694 -0.00000 0.00000 -0.00001 -0.00001 -0.88694 D32 -2.98623 0.00000 0.00000 -0.00001 -0.00001 -2.98623 D33 -3.00492 -0.00000 0.00000 -0.00001 -0.00001 -3.00492 D34 1.20370 -0.00000 0.00000 -0.00001 -0.00001 1.20370 D35 -0.89558 0.00000 0.00000 -0.00001 -0.00001 -0.89559 D36 -0.91290 -0.00000 0.00000 -0.00001 -0.00001 -0.91291 D37 -2.98747 0.00000 0.00000 -0.00001 -0.00001 -2.98747 D38 1.19643 0.00000 0.00000 -0.00001 -0.00001 1.19642 D39 -0.08400 0.00000 0.00000 0.00000 0.00000 -0.08400 D40 -3.10303 0.00000 0.00000 0.00000 0.00000 -3.10303 D41 1.91120 0.00000 0.00000 0.00000 0.00000 1.91120 D42 -1.10783 0.00000 0.00000 0.00000 0.00000 -1.10783 D43 -2.25977 -0.00000 0.00000 0.00000 0.00000 -2.25977 D44 1.00439 -0.00000 0.00000 0.00000 0.00000 1.00439 D45 0.20843 0.00000 0.00000 0.00000 0.00000 0.20843 D46 -2.95860 0.00000 0.00000 0.00000 0.00000 -2.95859 D47 -1.81572 0.00000 0.00000 0.00000 0.00000 -1.81572 D48 1.30044 -0.00000 0.00000 0.00000 0.00000 1.30044 D49 2.37489 0.00000 0.00000 0.00000 0.00000 2.37489 D50 -0.79214 0.00000 0.00000 0.00000 0.00000 -0.79214 D51 -3.04056 0.00000 0.00000 0.00000 0.00000 -3.04056 D52 0.04455 0.00000 0.00000 0.00000 0.00000 0.04455 D53 -0.01759 -0.00000 0.00000 0.00000 0.00000 -0.01759 D54 3.06753 -0.00000 0.00000 -0.00000 -0.00000 3.06753 D55 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D56 3.06894 -0.00000 0.00000 -0.00000 -0.00000 3.06894 D57 -3.03136 0.00000 0.00000 0.00000 0.00000 -3.03136 D58 0.04824 -0.00000 0.00000 -0.00000 -0.00000 0.04824 D59 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D60 -0.03639 0.00000 0.00000 0.00000 0.00000 -0.03639 D61 0.05688 0.00000 0.00000 0.00000 0.00000 0.05688 D62 -3.12300 0.00000 0.00000 0.00000 0.00000 -3.12299 D63 -3.12012 0.00000 0.00000 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0.06283 D82 -3.08172 0.00000 0.00000 0.00000 0.00000 -3.08172 D83 3.14029 0.00000 0.00000 0.00000 0.00000 3.14029 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 -3.13428 -0.00000 0.00000 -0.00000 -0.00000 -3.13428 D87 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D88 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 D89 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D90 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D91 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D93 3.13538 0.00000 0.00000 0.00000 0.00000 3.13538 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D96 -3.14049 -0.00000 0.00000 -0.00000 -0.00000 -3.14049 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 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D100 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D101 3.14040 -0.00000 0.00000 0.00000 0.00000 3.14040 D102 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D103 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 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 0.000030 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.080031D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175968 5.357288 7.775222 2 9 0 0.039403 7.367735 1.070631 3 9 0 2.829270 10.167662 4.825037 4 8 0 2.569316 5.935559 5.052298 5 1 0 1.619742 5.752633 5.048032 6 7 0 4.945937 6.168566 1.651677 7 7 0 4.798787 8.215010 2.635923 8 7 0 4.641410 7.222429 3.554948 9 7 0 1.773143 7.738233 8.786738 10 7 0 0.082698 9.097373 16.079638 11 6 0 4.981374 7.522581 1.521114 12 6 0 4.720371 6.019791 2.946243 13 6 0 4.279761 7.531731 4.917313 14 6 0 2.760205 7.335116 5.157144 15 6 0 1.972726 8.099987 4.047958 16 6 0 1.291154 7.382841 3.062872 17 6 0 0.697458 8.074009 2.015477 18 6 0 0.724652 9.467922 1.939755 19 6 0 1.427004 10.159639 2.905720 20 6 0 2.046297 9.487052 3.925075 21 6 0 2.370738 7.854590 6.483763 22 6 0 2.086706 7.135439 7.626892 23 6 0 1.806377 5.512884 9.416121 24 6 0 1.626388 6.854086 9.786585 25 6 0 1.295660 7.315177 11.137539 26 6 0 1.202044 6.420517 12.213954 27 6 0 0.890004 6.872947 13.484833 28 6 0 0.665100 8.241126 13.701847 29 6 0 0.757448 9.145119 12.631452 30 6 0 1.070087 8.681430 11.365651 31 6 0 0.345096 8.711458 15.007977 32 1 0 5.156265 8.019065 0.576461 33 1 0 4.611179 5.090758 3.486431 34 1 0 1.257474 6.300171 3.066620 35 1 0 0.163143 9.958259 1.145701 36 1 0 2.317794 8.932537 6.595338 37 1 0 1.725762 4.634262 10.041732 38 1 0 1.378347 5.360112 12.066346 39 1 0 0.820459 6.176375 14.312935 40 1 0 0.583397 10.202042 12.801721 41 1 0 1.144033 9.372112 10.532928 42 1 0 4.565393 8.563798 5.111498 43 1 0 4.819433 6.868575 5.597862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318357 0.000000 3 F 5.680677 5.451469 0.000000 4 O 2.811304 4.930037 4.246165 0.000000 5 H 2.811272 4.574467 4.583139 0.967042 0.000000 6 N 6.769690 5.084260 5.526595 4.155339 4.771980 7 N 6.438800 5.081315 3.533280 4.000664 4.689125 8 N 5.231430 5.231770 3.683935 2.862109 3.676965 9 N 2.618078 7.917160 4.765774 4.222507 4.236043 10 N 9.345232 15.108403 11.634227 11.738082 11.629537 11 C 7.188370 4.964876 4.748042 4.561352 5.183863 12 C 5.498357 5.219803 4.930614 3.011578 3.755368 13 C 4.161946 5.727521 3.010078 2.343419 3.202808 14 C 3.332787 4.909523 2.852784 1.416401 1.953667 15 C 4.632084 3.624694 2.369134 2.459547 2.575814 16 C 5.204998 2.352899 3.636791 2.772389 2.589673 17 C 6.537678 1.350776 4.101418 4.159220 3.928841 18 C 7.283975 2.373969 3.639217 5.056510 4.926047 19 C 6.880085 3.617696 2.377013 4.873964 4.903912 20 C 5.647600 4.082522 1.373393 3.762616 3.922864 21 C 2.818211 5.913895 2.883041 2.402333 2.653967 22 C 1.786558 6.872407 4.194779 2.881173 2.963229 23 C 1.689189 8.729827 6.617502 4.450133 4.378643 24 C 2.566714 8.874132 6.086351 4.913885 4.864887 25 C 3.989167 10.145126 7.094809 6.368336 6.295131 26 C 4.667047 11.243781 8.443048 7.307114 7.209090 27 C 6.045708 12.453142 9.466148 8.649070 8.542086 28 C 6.761962 12.676826 9.337715 9.151850 9.054968 29 C 6.320035 11.718672 8.141140 8.427794 8.352292 30 C 5.016380 10.429551 6.934208 7.045985 6.985147 31 C 8.180177 14.005308 10.582246 10.572053 10.468041 32 H 8.233431 5.181767 5.299223 5.573726 6.135035 33 H 4.939131 5.649943 5.544549 2.708290 3.438803 34 H 4.889130 2.570479 4.529907 2.407652 2.087350 35 H 8.316907 2.594565 4.548581 6.101908 5.919219 36 H 3.767578 6.177545 2.218357 3.380253 3.604611 37 H 2.421265 9.528711 7.684410 5.224883 5.118500 38 H 4.364625 11.257401 8.812166 7.137675 7.033426 39 H 6.726812 13.318709 10.487416 9.427401 9.308966 40 H 7.160560 12.080882 8.286895 9.066438 8.999498 41 H 4.978820 9.735133 6.004411 6.624095 6.588704 42 H 4.804839 6.184154 2.380874 3.300828 4.072289 43 H 3.743366 6.602551 3.929628 2.496234 3.433025 6 7 8 9 10 6 N 0.000000 7 N 2.275594 0.000000 8 N 2.196771 1.361834 0.000000 9 N 7.964896 6.871270 5.988709 0.000000 10 N 15.504679 14.274226 13.459760 7.608631 0.000000 11 C 1.360757 1.324989 2.083782 7.945347 15.441102 12 C 1.322466 2.218430 1.350220 6.763917 14.264136 13 C 3.600887 2.437416 1.443086 4.615000 12.027638 14 C 4.292617 3.359552 2.473593 3.782954 11.383122 15 C 4.279314 3.161281 2.852200 4.756757 12.219997 16 C 4.101630 3.630190 3.389998 5.755107 13.184695 17 C 4.670400 4.150390 4.318555 6.864388 14.114739 18 C 5.365443 4.318914 4.795005 7.139490 14.159298 19 C 5.466643 3.901705 4.402398 6.369410 13.284867 20 C 4.958689 3.294876 3.464119 5.173851 12.318319 21 C 5.729169 4.564121 3.759460 2.382089 9.942860 22 C 6.694269 5.781922 4.807786 1.344219 8.905850 23 C 8.400795 7.888415 6.731516 2.312879 7.760290 24 C 8.812835 7.940289 6.932484 1.342739 6.856956 25 C 10.228432 9.238998 8.288446 2.435823 5.391831 26 C 11.209010 10.387273 9.351507 3.715958 4.833427 27 C 12.528780 11.609417 10.620631 4.858061 3.511813 28 C 12.954832 11.812820 10.945700 5.063493 2.593501 29 C 12.122656 10.821651 10.058073 4.218151 3.513909 30 C 10.756300 9.504151 8.711493 2.834555 4.834214 31 C 14.353564 13.158630 12.322638 6.456803 1.168863 32 H 2.150506 2.099421 3.125874 8.884426 16.347854 33 H 2.154079 3.243380 2.132986 6.569386 13.969574 34 H 3.952739 4.048828 3.541193 5.920615 13.362002 35 H 6.123145 5.171932 5.774436 8.118254 14.958946 36 H 6.243913 4.727276 4.191376 2.554455 9.745501 37 H 9.116833 8.781301 7.568222 3.348417 7.686048 38 H 11.038416 10.429896 9.303746 4.070277 5.634922 39 H 13.316422 12.503429 11.464213 5.821157 3.492529 40 H 12.634246 11.183079 10.528456 4.858595 3.495101 41 H 10.178104 8.778314 8.095986 2.472756 5.654017 42 H 4.225200 2.510896 2.056186 4.688880 11.860833 43 H 4.009788 3.253674 2.080962 4.495009 11.716306 11 12 13 14 15 11 C 0.000000 12 C 2.087461 0.000000 13 C 3.467926 2.522938 0.000000 14 C 4.264909 3.234256 1.550880 0.000000 15 C 3.971184 3.618086 2.530041 1.560591 0.000000 16 C 4.001783 3.692023 3.520354 2.558586 1.396149 17 C 4.347459 4.611938 4.641941 3.830269 2.399575 18 C 4.698860 5.372931 5.025284 4.363934 2.805967 19 C 4.637322 5.290203 4.369282 3.850229 2.417578 20 C 4.272335 4.486723 3.129884 2.580404 1.394439 21 C 5.617253 4.626155 2.490456 1.476975 2.480279 22 C 6.768272 5.485374 3.508327 2.567708 3.708384 23 C 8.743605 7.113904 5.516580 4.729610 5.961372 24 C 8.945436 7.553744 5.586537 4.790475 5.882522 25 C 10.300638 8.972402 6.902389 6.157143 7.164950 26 C 11.394503 9.921172 7.996756 7.284430 8.372459 27 C 12.660644 11.245508 9.237253 8.547611 9.577710 28 C 12.942827 11.707372 9.525600 8.844335 9.743068 29 C 11.996408 10.921342 8.632361 7.946850 8.731872 30 C 10.656266 9.554858 7.294167 6.573782 7.396044 31 C 14.310974 13.110054 10.894717 10.235525 11.097076 32 H 1.081412 3.130969 4.455193 5.214551 4.710919 33 H 3.148536 1.080198 2.848792 3.354778 4.041313 34 H 4.213112 3.476314 3.751803 2.774816 2.171163 35 H 5.411913 6.286637 6.087662 5.451356 3.892410 36 H 5.901727 5.250938 2.937233 2.194511 2.702102 37 H 9.567776 7.825173 6.417002 5.676609 6.928028 38 H 11.351651 9.735531 8.015161 7.317598 8.494395 39 H 13.518734 12.018133 10.103538 9.430472 10.507034 40 H 12.400557 11.477640 9.108104 8.449693 9.109185 41 H 9.967886 9.032499 6.689913 5.971635 6.660321 42 H 3.761387 3.344296 1.088327 2.184135 2.840451 43 H 4.132049 2.785917 1.092780 2.156922 3.467322 16 17 18 19 20 16 C 0.000000 17 C 1.388245 0.000000 18 C 2.435134 1.396232 0.000000 19 C 2.784557 2.382147 1.380167 0.000000 20 C 2.396109 2.731780 2.385080 1.369300 0.000000 21 C 3.618086 4.776358 5.095140 4.359619 3.052389 22 C 4.639438 5.856527 6.295966 5.645392 4.385791 23 C 6.642738 7.909400 8.526928 8.007596 6.782563 24 C 6.752798 7.920937 8.319736 7.636278 6.439420 25 C 8.074952 9.173096 9.463593 8.710399 7.569685 26 C 9.201973 10.343963 10.727243 10.033686 8.878170 27 C 10.442135 11.533679 11.834274 11.090912 9.977951 28 C 10.691884 11.687610 11.826046 10.991703 9.952150 29 C 9.744136 10.670043 10.696619 9.801399 8.807897 30 C 8.406625 9.377290 9.464957 8.595517 7.547461 31 C 12.055944 13.012900 13.095599 12.236518 11.239499 32 H 4.639623 4.685589 4.857668 4.890286 4.800011 33 H 4.056552 5.136215 6.054491 6.014130 5.108662 34 H 1.083201 2.136592 3.404169 3.866539 3.393435 35 H 3.403047 2.142989 1.089149 2.176135 3.390166 36 H 3.991724 4.933324 4.949665 3.989056 2.740711 37 H 7.513192 8.792613 9.487282 9.030045 7.814461 38 H 9.228303 10.433064 10.947569 10.341900 9.151944 39 H 11.324356 12.443618 12.803868 12.097886 10.971367 40 H 10.163366 10.994754 10.887663 9.931984 9.024751 41 H 7.731790 8.627368 8.603934 7.672977 6.670158 42 H 4.038833 4.978570 5.062478 4.154714 2.933571 43 H 4.374859 5.592605 6.074996 5.439421 4.164723 21 22 23 24 25 21 C 0.000000 22 C 1.380071 0.000000 23 C 3.794841 2.431587 0.000000 24 C 3.530396 2.226056 1.403019 0.000000 25 C 4.806703 3.603152 2.544086 1.465287 0.000000 26 C 6.021419 4.725979 3.002812 2.502033 1.402800 27 C 7.222961 5.984686 4.386790 3.770896 2.422790 28 C 7.426933 6.336291 5.207040 4.263477 2.798332 29 C 6.485542 5.554401 4.963038 3.754619 2.422837 30 C 5.119393 4.171561 3.792423 2.478328 1.403412 31 C 8.803390 7.745803 6.605685 5.688100 4.222968 32 H 6.533179 7.740256 9.779687 9.931948 11.266592 33 H 4.652133 5.262804 6.573152 7.190983 8.630189 34 H 3.915666 4.709711 6.421626 6.752840 8.134582 35 H 6.147667 7.326270 9.532126 9.297411 10.397370 36 H 1.084999 2.084962 4.462331 3.870666 4.928712 37 H 4.842071 3.495371 1.081602 2.236647 2.927983 38 H 6.194553 4.833457 2.688910 2.736931 2.166056 39 H 8.155716 6.872144 5.038952 4.647221 3.406732 40 H 6.972927 6.200230 5.911529 4.624683 3.407464 41 H 4.494821 3.786342 4.071806 2.670235 2.149308 42 H 2.683765 3.809370 5.953992 5.780769 6.968743 43 H 2.784448 3.414084 5.049307 5.266985 6.580611 26 27 28 29 30 26 C 0.000000 27 C 1.384628 0.000000 28 C 2.411794 1.403421 0.000000 29 C 2.792030 2.430760 1.404093 0.000000 30 C 2.418421 2.791769 2.411575 1.383837 0.000000 31 C 3.713400 2.448880 1.424637 2.450707 3.713900 32 H 12.394452 13.643336 13.874279 12.881786 11.556046 33 H 9.463621 10.816256 11.395222 10.720099 9.354911 34 H 9.148293 10.440415 10.827108 9.991485 8.635938 35 H 11.666240 12.739766 12.682953 11.529825 10.339255 36 H 6.254917 7.331141 7.328841 6.238153 4.937177 37 H 2.860687 4.191079 5.246990 5.290757 4.308391 38 H 1.085048 2.130553 3.388780 3.877002 3.408394 39 H 2.147309 1.084344 2.158879 3.412447 3.876093 40 H 3.876613 3.412260 2.159188 1.084606 2.147423 41 H 3.397223 3.876093 3.398610 2.145874 1.084406 42 H 8.145590 9.299472 9.439835 8.449147 7.165572 43 H 7.553735 8.811625 9.209611 8.435269 7.114170 31 32 33 34 35 31 C 0.000000 32 H 15.228112 0.000000 33 H 12.808394 4.164136 0.000000 34 H 12.216495 4.935186 3.589743 0.000000 35 H 13.919422 5.386629 6.996900 4.274237 0.000000 36 H 8.643663 6.717010 5.448319 4.528298 5.949215 37 H 6.572165 10.621516 7.176768 7.186566 10.484564 38 H 4.577371 12.383866 9.172715 9.049496 11.911346 39 H 2.671273 14.521895 11.522210 11.255483 13.715347 40 H 2.673236 13.233801 11.363226 10.509575 11.666141 41 H 4.593563 10.819426 8.944508 8.074370 9.456518 42 H 10.759786 4.605695 3.834703 4.499763 6.087024 43 H 10.581406 5.162514 2.768059 4.406566 7.144852 36 37 38 39 40 36 H 0.000000 37 H 5.541056 0.000000 38 H 6.601266 2.178673 0.000000 39 H 8.330651 4.630427 2.454524 0.000000 40 H 6.568027 6.318442 4.961553 4.306502 0.000000 41 H 4.132259 4.798635 4.301444 4.960432 2.480024 42 H 2.718354 6.914619 8.294020 10.217179 8.813607 43 H 3.393094 5.857554 7.480495 9.613710 8.997310 41 42 43 41 H 0.000000 42 H 6.461500 0.000000 43 H 6.643127 1.781815 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): 0.3450228 0.0570252 0.0542936 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 2809.4519600868 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-23567.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 3.77D-15 for 498. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3167 475. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 498. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2307 384. Error on total polarization charges = 0.00968 SCF Done: E(RM06L) = -1754.61722688 A.U. after 5 cycles NFock= 5 Conv=0.20D-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 -0.000001814 0.000000193 0.000000336 2 9 0.000002005 -0.000000038 -0.000000726 3 9 0.000002009 -0.000000729 -0.000000322 4 8 -0.000000124 -0.000000579 0.000000574 5 1 -0.000000324 -0.000000075 0.000000220 6 7 0.000001510 -0.000002465 0.000001274 7 7 0.000003310 -0.000002178 0.000001025 8 7 0.000000199 -0.000001939 0.000000752 9 7 -0.000000671 0.000000571 -0.000000188 10 7 -0.000002536 0.000002862 -0.000001071 11 6 0.000000728 -0.000002482 0.000000876 12 6 0.000001153 -0.000002131 0.000001388 13 6 0.000000400 -0.000001552 0.000000786 14 6 0.000000399 -0.000000555 0.000000284 15 6 0.000001353 -0.000000584 -0.000000122 16 6 0.000001290 -0.000000263 -0.000000287 17 6 0.000002028 -0.000000150 -0.000000621 18 6 0.000002767 -0.000000308 -0.000000861 19 6 0.000002752 -0.000000287 -0.000000833 20 6 0.000002167 -0.000000457 -0.000000327 21 6 0.000000372 -0.000000260 -0.000000028 22 6 -0.000000281 0.000000130 0.000000171 23 6 -0.000001681 0.000000701 0.000000255 24 6 -0.000001618 0.000000842 -0.000000020 25 6 -0.000001692 0.000001312 -0.000000296 26 6 -0.000002511 0.000001544 -0.000000130 27 6 -0.000002762 0.000001979 -0.000000340 28 6 -0.000002114 0.000002076 -0.000000732 29 6 -0.000001254 0.000001836 -0.000000788 30 6 -0.000001033 0.000001376 -0.000000629 31 6 -0.000002341 0.000002547 -0.000000803 32 1 0.000002490 -0.000002791 0.000000982 33 1 -0.000000068 -0.000001959 0.000001385 34 1 0.000000693 -0.000000305 -0.000000110 35 1 0.000003311 -0.000000057 -0.000001201 36 1 0.000000793 -0.000000122 -0.000000186 37 1 -0.000002653 0.000000837 0.000000415 38 1 -0.000003022 0.000001397 0.000000147 39 1 -0.000003416 0.000002122 -0.000000194 40 1 -0.000000777 0.000001989 -0.000001077 41 1 -0.000000385 0.000001255 -0.000000719 42 1 0.000001185 -0.000001631 0.000000687 43 1 0.000000166 -0.000001670 0.000001051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003416 RMS 0.000001418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000622 RMS 0.000000092 Search for a local minimum. Step number 31 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 31 DE= -2.46D-11 DEPred=-2.08D-11 R= 1.18D+00 Trust test= 1.18D+00 RLast= 4.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00239 0.00574 0.00660 0.00954 0.01143 Eigenvalues --- 0.01248 0.01522 0.01583 0.01655 0.01797 Eigenvalues --- 0.01804 0.01829 0.01978 0.02041 0.02047 Eigenvalues --- 0.02064 0.02120 0.02127 0.02137 0.02170 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02246 Eigenvalues --- 0.02273 0.02282 0.02383 0.02439 0.02455 Eigenvalues --- 0.02466 0.02919 0.03584 0.04613 0.05298 Eigenvalues --- 0.05527 0.05914 0.06585 0.07090 0.07539 Eigenvalues --- 0.08490 0.08555 0.09224 0.12679 0.13375 Eigenvalues --- 0.15207 0.15422 0.15863 0.15982 0.16000 Eigenvalues --- 0.16002 0.16005 0.16033 0.16054 0.16156 Eigenvalues --- 0.16445 0.17474 0.20341 0.21458 0.22119 Eigenvalues --- 0.22936 0.23147 0.23357 0.23636 0.23912 Eigenvalues --- 0.24040 0.24208 0.24630 0.24947 0.24972 Eigenvalues --- 0.25044 0.25140 0.25878 0.26091 0.26259 Eigenvalues --- 0.26694 0.30604 0.32196 0.33838 0.34064 Eigenvalues --- 0.34263 0.34644 0.34855 0.35028 0.35105 Eigenvalues --- 0.35145 0.35185 0.35284 0.35481 0.35670 Eigenvalues --- 0.35844 0.36351 0.36761 0.37792 0.39659 Eigenvalues --- 0.40473 0.41416 0.41624 0.41802 0.42317 Eigenvalues --- 0.43354 0.43811 0.44399 0.45060 0.45398 Eigenvalues --- 0.45826 0.46503 0.46668 0.46821 0.48863 Eigenvalues --- 0.49018 0.50898 0.51187 0.51435 0.52162 Eigenvalues --- 0.53100 0.54155 0.54617 0.55022 0.56098 Eigenvalues --- 0.59037 0.65748 1.22464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-2.11920440D-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= 2.39374024D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000631 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 3.37611 -0.00000 0.00000 0.00000 0.00000 3.37611 R2 3.19210 -0.00000 0.00000 -0.00000 -0.00000 3.19210 R3 2.55260 0.00000 0.00000 -0.00000 -0.00000 2.55260 R4 2.59534 -0.00000 0.00000 0.00000 0.00000 2.59534 R5 1.82744 0.00000 0.00000 -0.00000 -0.00000 1.82744 R6 2.67661 -0.00000 0.00000 0.00000 0.00000 2.67661 R7 2.57146 0.00000 0.00000 0.00000 0.00000 2.57146 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.57349 0.00000 0.00000 0.00000 0.00000 2.57349 R10 2.50387 -0.00000 0.00000 0.00000 0.00000 2.50387 R11 2.55155 -0.00000 0.00000 0.00000 0.00000 2.55155 R12 2.72704 0.00000 0.00000 0.00000 0.00000 2.72704 R13 2.54021 -0.00000 0.00000 -0.00000 -0.00000 2.54021 R14 2.53741 -0.00000 0.00000 -0.00000 -0.00000 2.53741 R15 2.20883 -0.00000 0.00000 0.00000 0.00000 2.20883 R16 2.04357 0.00000 0.00000 -0.00000 -0.00000 2.04357 R17 2.04128 0.00000 0.00000 -0.00000 -0.00000 2.04128 R18 2.93074 0.00000 0.00000 0.00000 0.00000 2.93074 R19 2.05664 -0.00000 0.00000 -0.00000 -0.00000 2.05664 R20 2.06506 0.00000 0.00000 -0.00000 -0.00000 2.06506 R21 2.94909 0.00000 0.00000 0.00000 0.00000 2.94909 R22 2.79108 -0.00000 0.00000 -0.00000 -0.00000 2.79108 R23 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R24 2.63511 0.00000 0.00000 0.00000 0.00000 2.63511 R25 2.62340 -0.00000 0.00000 -0.00000 -0.00000 2.62340 R26 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R27 2.63850 -0.00000 0.00000 0.00000 0.00000 2.63850 R28 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R29 2.05819 0.00000 0.00000 0.00000 0.00000 2.05819 R30 2.58760 0.00000 0.00000 -0.00000 -0.00000 2.58760 R31 2.60796 -0.00000 0.00000 -0.00000 -0.00000 2.60796 R32 2.05035 0.00000 0.00000 -0.00000 -0.00000 2.05035 R33 2.65132 0.00000 0.00000 -0.00000 -0.00000 2.65132 R34 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R35 2.76899 -0.00000 0.00000 -0.00000 -0.00000 2.76899 R36 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R37 2.65206 -0.00000 0.00000 0.00000 0.00000 2.65206 R38 2.61657 -0.00000 0.00000 -0.00000 -0.00000 2.61657 R39 2.05044 0.00000 0.00000 -0.00000 -0.00000 2.05044 R40 2.65208 -0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R42 2.65335 -0.00000 0.00000 0.00000 0.00000 2.65335 R43 2.69217 0.00000 0.00000 -0.00000 -0.00000 2.69217 R44 2.61507 0.00000 0.00000 -0.00000 -0.00000 2.61507 R45 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.54884 -0.00000 0.00000 -0.00000 -0.00000 1.54884 A2 1.89608 -0.00000 0.00000 0.00000 0.00000 1.89608 A3 1.78269 0.00000 0.00000 -0.00000 -0.00000 1.78269 A4 1.77504 -0.00000 0.00000 0.00000 0.00000 1.77504 A5 1.91580 0.00000 0.00000 0.00000 0.00000 1.91580 A6 2.10579 -0.00000 0.00000 0.00000 0.00000 2.10579 A7 2.25385 0.00000 0.00000 0.00000 0.00000 2.25385 A8 1.95273 -0.00000 0.00000 -0.00000 -0.00000 1.95273 A9 2.02160 0.00000 0.00000 0.00000 0.00000 2.02160 A10 2.14702 -0.00000 0.00000 -0.00000 -0.00000 2.14702 A11 2.11452 -0.00000 0.00000 -0.00000 -0.00000 2.11452 A12 1.92952 -0.00000 0.00000 0.00000 0.00000 1.92952 A13 2.21871 0.00000 0.00000 0.00000 0.00000 2.21871 A14 2.13494 0.00000 0.00000 -0.00000 -0.00000 2.13494 A15 1.94375 0.00000 0.00000 0.00000 0.00000 1.94375 A16 1.88171 -0.00000 0.00000 -0.00000 -0.00000 1.88171 A17 1.91145 -0.00000 0.00000 -0.00000 -0.00000 1.91145 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.88666 0.00000 0.00000 0.00000 0.00000 1.88666 A20 1.91214 0.00000 0.00000 -0.00000 -0.00000 1.91214 A21 1.81921 -0.00000 0.00000 -0.00000 -0.00000 1.81921 A22 1.94300 0.00000 0.00000 0.00000 0.00000 1.94300 A23 1.95895 -0.00000 0.00000 -0.00000 -0.00000 1.95895 A24 1.89902 0.00000 0.00000 0.00000 0.00000 1.89902 A25 1.93123 0.00000 0.00000 0.00000 0.00000 1.93123 A26 1.91023 0.00000 0.00000 0.00000 0.00000 1.91023 A27 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A28 2.12179 0.00000 0.00000 0.00000 0.00000 2.12179 A29 2.06522 -0.00000 0.00000 -0.00000 -0.00000 2.06522 A30 2.07759 0.00000 0.00000 0.00000 0.00000 2.07759 A31 2.12486 0.00000 0.00000 -0.00000 -0.00000 2.12486 A32 2.07938 -0.00000 0.00000 0.00000 0.00000 2.07938 A33 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 A34 2.08696 -0.00000 0.00000 0.00000 0.00000 2.08696 A35 2.12896 0.00000 0.00000 -0.00000 -0.00000 2.12896 A36 2.06270 0.00000 0.00000 -0.00000 -0.00000 2.06270 A37 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 A38 2.14955 -0.00000 0.00000 0.00000 0.00000 2.14955 A39 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A40 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 A41 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A42 2.12979 -0.00000 0.00000 0.00000 0.00000 2.12979 A43 2.23316 -0.00000 0.00000 -0.00000 -0.00000 2.23316 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.00699 0.00000 0.00000 0.00000 0.00000 2.00699 A46 1.96746 0.00000 0.00000 0.00000 0.00000 1.96746 A47 2.18601 -0.00000 0.00000 -0.00000 -0.00000 2.18601 A48 2.12825 0.00000 0.00000 0.00000 0.00000 2.12826 A49 1.95263 0.00000 0.00000 0.00000 0.00000 1.95263 A50 2.09828 -0.00000 0.00000 -0.00000 -0.00000 2.09828 A51 2.23223 -0.00000 0.00000 0.00000 0.00000 2.23223 A52 2.00294 -0.00000 0.00000 -0.00000 -0.00000 2.00294 A53 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A54 2.18122 0.00000 0.00000 -0.00000 -0.00000 2.18122 A55 2.11979 -0.00000 0.00000 -0.00000 -0.00000 2.11979 A56 2.08574 0.00000 0.00000 0.00000 0.00000 2.08574 A57 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A58 2.10708 -0.00000 0.00000 -0.00000 -0.00000 2.10708 A59 2.10372 0.00000 0.00000 0.00000 0.00000 2.10372 A60 2.07238 0.00000 0.00000 -0.00000 -0.00000 2.07238 A61 2.09046 0.00000 0.00000 -0.00000 -0.00000 2.09046 A62 2.10076 -0.00000 0.00000 -0.00000 -0.00000 2.10076 A63 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A64 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A65 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A66 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A67 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A68 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A69 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A70 2.10737 -0.00000 0.00000 0.00000 0.00000 2.10737 A71 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A72 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A74 3.14176 -0.00000 0.00000 0.00000 0.00000 3.14176 D1 -0.01462 -0.00000 0.00000 -0.00001 -0.00001 -0.01462 D2 3.06957 -0.00000 0.00000 -0.00000 -0.00000 3.06957 D3 0.00535 0.00000 0.00000 0.00001 0.00001 0.00536 D4 3.13752 0.00000 0.00000 0.00000 0.00000 3.13752 D5 -2.98219 -0.00000 0.00000 -0.00000 -0.00000 -2.98219 D6 -0.93784 -0.00000 0.00000 -0.00000 -0.00000 -0.93784 D7 1.21029 -0.00000 0.00000 -0.00000 -0.00000 1.21028 D8 0.00321 0.00000 0.00000 0.00001 0.00001 0.00322 D9 3.13440 -0.00000 0.00000 -0.00000 -0.00000 3.13440 D10 -0.01172 -0.00000 0.00000 0.00000 0.00000 -0.01172 D11 3.13375 -0.00000 0.00000 -0.00001 -0.00001 3.13374 D12 -0.01329 0.00000 0.00000 0.00002 0.00002 -0.01327 D13 -3.03319 0.00000 0.00000 0.00001 0.00001 -3.03318 D14 0.00625 -0.00000 0.00000 -0.00002 -0.00002 0.00623 D15 -3.12515 -0.00000 0.00000 -0.00000 -0.00000 -3.12516 D16 0.01664 -0.00000 0.00000 -0.00001 -0.00001 0.01663 D17 -3.12861 -0.00000 0.00000 -0.00001 -0.00001 -3.12862 D18 3.02319 -0.00000 0.00000 -0.00001 -0.00001 3.02318 D19 -0.12207 -0.00000 0.00000 0.00000 0.00000 -0.12207 D20 1.72648 0.00000 0.00000 0.00000 0.00000 1.72649 D21 -0.39145 0.00000 0.00000 0.00001 0.00001 -0.39144 D22 -2.47084 0.00000 0.00000 0.00001 0.00001 -2.47083 D23 -1.26729 -0.00000 0.00000 -0.00000 -0.00000 -1.26730 D24 2.89796 -0.00000 0.00000 -0.00000 -0.00000 2.89796 D25 0.81857 -0.00000 0.00000 -0.00000 -0.00000 0.81857 D26 0.02001 0.00000 0.00000 0.00001 0.00001 0.02002 D27 -3.06634 0.00000 0.00000 0.00000 0.00000 -3.06634 D28 -0.01623 0.00000 0.00000 0.00000 0.00000 -0.01623 D29 3.13139 -0.00000 0.00000 -0.00000 -0.00000 3.13138 D30 1.18762 0.00000 0.00000 0.00001 0.00001 1.18763 D31 -0.88694 0.00000 0.00000 0.00001 0.00001 -0.88694 D32 -2.98623 -0.00000 0.00000 0.00001 0.00001 -2.98623 D33 -3.00492 0.00000 0.00000 0.00001 0.00001 -3.00492 D34 1.20370 0.00000 0.00000 0.00001 0.00001 1.20370 D35 -0.89559 -0.00000 0.00000 0.00001 0.00001 -0.89558 D36 -0.91291 0.00000 0.00000 0.00001 0.00001 -0.91290 D37 -2.98747 0.00000 0.00000 0.00001 0.00001 -2.98747 D38 1.19642 -0.00000 0.00000 0.00001 0.00001 1.19643 D39 -0.08400 -0.00000 0.00000 -0.00000 -0.00000 -0.08400 D40 -3.10303 -0.00000 0.00000 -0.00000 -0.00000 -3.10303 D41 1.91120 -0.00000 0.00000 -0.00000 -0.00000 1.91120 D42 -1.10783 -0.00000 0.00000 -0.00000 -0.00000 -1.10783 D43 -2.25977 0.00000 0.00000 -0.00000 -0.00000 -2.25977 D44 1.00439 0.00000 0.00000 -0.00000 -0.00000 1.00439 D45 0.20843 -0.00000 0.00000 -0.00000 -0.00000 0.20843 D46 -2.95859 -0.00000 0.00000 -0.00000 -0.00000 -2.95859 D47 -1.81572 -0.00000 0.00000 -0.00000 -0.00000 -1.81572 D48 1.30044 0.00000 0.00000 -0.00000 -0.00000 1.30044 D49 2.37489 -0.00000 0.00000 -0.00000 -0.00000 2.37489 D50 -0.79214 -0.00000 0.00000 -0.00000 -0.00000 -0.79214 D51 -3.04056 -0.00000 0.00000 -0.00000 -0.00000 -3.04056 D52 0.04455 -0.00000 0.00000 0.00000 0.00000 0.04455 D53 -0.01759 0.00000 0.00000 0.00000 0.00000 -0.01759 D54 3.06753 0.00000 0.00000 0.00000 0.00000 3.06753 D55 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D56 3.06894 0.00000 0.00000 0.00000 0.00000 3.06894 D57 -3.03136 -0.00000 0.00000 -0.00000 -0.00000 -3.03136 D58 0.04824 0.00000 0.00000 0.00000 0.00000 0.04824 D59 -3.13970 -0.00000 0.00000 0.00000 0.00000 -3.13970 D60 -0.03639 -0.00000 0.00000 -0.00000 -0.00000 -0.03639 D61 0.05688 -0.00000 0.00000 -0.00000 -0.00000 0.05688 D62 -3.12299 -0.00000 0.00000 -0.00000 -0.00000 -3.12300 D63 -3.12012 0.00000 0.00000 -0.00000 -0.00000 -3.12012 D64 0.05964 0.00000 0.00000 -0.00000 -0.00000 0.05964 D65 0.06019 0.00000 0.00000 0.00000 0.00000 0.06019 D66 -3.04324 0.00000 0.00000 0.00000 0.00000 -3.04324 D67 -0.02942 0.00000 0.00000 -0.00000 -0.00000 -0.02942 D68 3.07215 0.00000 0.00000 -0.00000 -0.00000 3.07215 D69 3.05373 0.00000 0.00000 0.00000 0.00000 3.05373 D70 -0.02441 -0.00000 0.00000 0.00000 0.00000 -0.02441 D71 0.03410 -0.00000 0.00000 -0.00000 -0.00000 0.03410 D72 3.11330 0.00000 0.00000 0.00000 0.00000 3.11330 D73 -3.08250 -0.00000 0.00000 -0.00000 -0.00000 -3.08250 D74 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D75 0.00486 -0.00000 0.00000 -0.00001 -0.00001 0.00485 D76 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D77 -3.12641 -0.00000 0.00000 -0.00000 -0.00000 -3.12641 D78 0.00884 0.00000 0.00000 0.00000 0.00000 0.00884 D79 -3.08543 0.00000 0.00000 -0.00000 -0.00000 -3.08543 D80 0.05320 0.00000 0.00000 -0.00000 -0.00000 0.05320 D81 0.06283 -0.00000 0.00000 -0.00000 -0.00000 0.06283 D82 -3.08172 -0.00000 0.00000 -0.00000 -0.00000 -3.08173 D83 3.14029 -0.00000 0.00000 -0.00000 -0.00000 3.14029 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 -3.13428 0.00000 0.00000 -0.00000 -0.00000 -3.13428 D87 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D88 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 D89 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D90 3.14022 -0.00000 0.00000 0.00000 0.00000 3.14022 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D93 3.13538 -0.00000 0.00000 0.00000 0.00000 3.13538 D94 -0.00415 -0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 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 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D100 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D101 3.14040 -0.00000 0.00000 0.00000 0.00000 3.14040 D102 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D103 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 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 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.838662D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175956 5.357288 7.775220 2 9 0 0.039408 7.367728 1.070629 3 9 0 2.829270 10.167661 4.825035 4 8 0 2.569314 5.935557 5.052303 5 1 0 1.619740 5.752632 5.048038 6 7 0 4.945931 6.168578 1.651670 7 7 0 4.798797 8.215016 2.635931 8 7 0 4.641411 7.222430 3.554949 9 7 0 1.773139 7.738234 8.786737 10 7 0 0.082704 9.097375 16.079640 11 6 0 4.981364 7.522594 1.521115 12 6 0 4.720373 6.019796 2.946238 13 6 0 4.279762 7.531726 4.917315 14 6 0 2.760205 7.335114 5.157146 15 6 0 1.972728 8.099984 4.047957 16 6 0 1.291157 7.382837 3.062871 17 6 0 0.697462 8.074004 2.015474 18 6 0 0.724656 9.467916 1.939751 19 6 0 1.427006 10.159635 2.905717 20 6 0 2.046299 9.487049 3.925073 21 6 0 2.370738 7.854589 6.483764 22 6 0 2.086703 7.135439 7.626892 23 6 0 1.806375 5.512884 9.416122 24 6 0 1.626385 6.854086 9.786585 25 6 0 1.295658 7.315178 11.137539 26 6 0 1.202041 6.420517 12.213954 27 6 0 0.890003 6.872948 13.484833 28 6 0 0.665102 8.241127 13.701848 29 6 0 0.757451 9.145121 12.631454 30 6 0 1.070088 8.681431 11.365652 31 6 0 0.345100 8.711460 15.007978 32 1 0 5.156251 8.019083 0.576464 33 1 0 4.611181 5.090760 3.486420 34 1 0 1.257477 6.300167 3.066621 35 1 0 0.163148 9.958253 1.145697 36 1 0 2.317796 8.932536 6.595338 37 1 0 1.725760 4.634263 10.041733 38 1 0 1.378341 5.360112 12.066345 39 1 0 0.820456 6.176376 14.312935 40 1 0 0.583403 10.202044 12.801723 41 1 0 1.144035 9.372114 10.532929 42 1 0 4.565396 8.563791 5.111506 43 1 0 4.819432 6.868565 5.597861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318350 0.000000 3 F 5.680678 5.451469 0.000000 4 O 2.811299 4.930037 4.246167 0.000000 5 H 2.811262 4.574470 4.583140 0.967042 0.000000 6 N 6.769698 5.084244 5.526587 4.155347 4.771988 7 N 6.438804 5.081324 3.533276 4.000673 4.689137 8 N 5.231435 5.231767 3.683933 2.862114 3.676971 9 N 2.618078 7.917160 4.765775 4.222504 4.236038 10 N 9.345232 15.108408 11.634229 11.738079 11.629533 11 C 7.188373 4.964862 4.748029 4.561356 5.183867 12 C 5.498367 5.219795 4.930612 3.011588 3.755379 13 C 4.161947 5.727521 3.010082 2.343419 3.202808 14 C 3.332785 4.909523 2.852786 1.416401 1.953667 15 C 4.632081 3.624694 2.369135 2.459547 2.575816 16 C 5.204993 2.352899 3.636792 2.772389 2.589676 17 C 6.537672 1.350775 4.101418 4.159220 3.928843 18 C 7.283971 2.373969 3.639217 5.056511 4.926049 19 C 6.880082 3.617696 2.377013 4.873965 4.903914 20 C 5.647598 4.082522 1.373393 3.762617 3.922866 21 C 2.818211 5.913896 2.883042 2.402332 2.653965 22 C 1.786558 6.872406 4.194779 2.881170 2.963224 23 C 1.689189 8.729826 6.617502 4.450128 4.378637 24 C 2.566714 8.874131 6.086352 4.913882 4.864881 25 C 3.989167 10.145128 7.094811 6.368332 6.295125 26 C 4.667047 11.243781 8.443049 7.307110 7.209083 27 C 6.045708 12.453144 9.466150 8.649067 8.542080 28 C 6.761962 12.676830 9.337717 9.151847 9.054963 29 C 6.320035 11.718677 8.141142 8.427792 8.352288 30 C 5.016381 10.429555 6.934210 7.045983 6.985143 31 C 8.180177 14.005312 10.582247 10.572050 10.468036 32 H 8.233432 5.181751 5.299206 5.573730 6.135038 33 H 4.939146 5.649933 5.544549 2.708301 3.438815 34 H 4.889124 2.570479 4.529908 2.407652 2.087353 35 H 8.316902 2.594565 4.548581 6.101909 5.919221 36 H 3.767578 6.177547 2.218357 3.380252 3.604610 37 H 2.421264 9.528710 7.684410 5.224879 5.118493 38 H 4.364625 11.257400 8.812167 7.137671 7.033419 39 H 6.726812 13.318710 10.487418 9.427396 9.308959 40 H 7.160560 12.080888 8.286897 9.066437 8.999494 41 H 4.978820 9.735137 6.004413 6.624093 6.588701 42 H 4.804837 6.184159 2.380882 3.300828 4.072289 43 H 3.743369 6.602547 3.929636 2.496231 3.433022 6 7 8 9 10 6 N 0.000000 7 N 2.275594 0.000000 8 N 2.196771 1.361834 0.000000 9 N 7.964898 6.871270 5.988710 0.000000 10 N 15.504681 14.274222 13.459760 7.608631 0.000000 11 C 1.360757 1.324989 2.083782 7.945344 15.441097 12 C 1.322466 2.218430 1.350220 6.763923 14.264142 13 C 3.600887 2.437416 1.443086 4.615001 12.027637 14 C 4.292617 3.359555 2.473594 3.782954 11.383122 15 C 4.279306 3.161284 2.852197 4.756757 12.219999 16 C 4.101620 3.630198 3.389996 5.755107 13.184698 17 C 4.670384 4.150398 4.318552 6.864388 14.114743 18 C 5.365425 4.318917 4.795001 7.139491 14.159303 19 C 5.466626 3.901705 4.402394 6.369411 13.284872 20 C 4.958677 3.294875 3.464116 5.173852 12.318322 21 C 5.729169 4.564121 3.759460 2.382089 9.942860 22 C 6.694272 5.781923 4.807788 1.344219 8.905850 23 C 8.400800 7.888415 6.731517 2.312879 7.760290 24 C 8.812839 7.940288 6.932485 1.342739 6.856956 25 C 10.228436 9.238996 8.288447 2.435823 5.391831 26 C 11.209015 10.387271 9.351508 3.715958 4.833427 27 C 12.528784 11.609414 10.620631 4.858061 3.511813 28 C 12.954834 11.812816 10.945700 5.063493 2.593501 29 C 12.122657 10.821647 10.058073 4.218151 3.513909 30 C 10.756301 9.504148 8.711493 2.834555 4.834214 31 C 14.353566 13.158626 12.322637 6.456803 1.168863 32 H 2.150506 2.099421 3.125874 8.884420 16.347846 33 H 2.154079 3.243380 2.132986 6.569396 13.969584 34 H 3.952732 4.048839 3.541192 5.920614 13.362003 35 H 6.123125 5.171935 5.774431 8.118255 14.958952 36 H 6.243910 4.727272 4.191374 2.554455 9.745502 37 H 9.116840 8.781301 7.568223 3.348416 7.686048 38 H 11.038422 10.429895 9.303748 4.070277 5.634922 39 H 13.316427 12.503426 11.464214 5.821157 3.492530 40 H 12.634246 11.183075 10.528455 4.858595 3.495101 41 H 10.178105 8.778311 8.095986 2.472756 5.654017 42 H 4.225200 2.510895 2.056185 4.688877 11.860827 43 H 4.009789 3.253673 2.080962 4.495014 11.716308 11 12 13 14 15 11 C 0.000000 12 C 2.087461 0.000000 13 C 3.467926 2.522938 0.000000 14 C 4.264906 3.234260 1.550880 0.000000 15 C 3.971172 3.618083 2.530041 1.560591 0.000000 16 C 4.001771 3.692019 3.520353 2.558586 1.396149 17 C 4.347443 4.611930 4.641941 3.830269 2.399575 18 C 4.698840 5.372923 5.025285 4.363935 2.805967 19 C 4.637302 5.290196 4.369285 3.850230 2.417579 20 C 4.272319 4.486718 3.129887 2.580405 1.394439 21 C 5.617248 4.626159 2.490457 1.476975 2.480279 22 C 6.768269 5.485381 3.508327 2.567708 3.708384 23 C 8.743605 7.113912 5.516577 4.729608 5.961372 24 C 8.945434 7.553751 5.586537 4.790474 5.882522 25 C 10.300635 8.972409 6.902388 6.157143 7.164951 26 C 11.394501 9.921179 7.996755 7.284429 8.372459 27 C 12.660641 11.245515 9.237252 8.547610 9.577711 28 C 12.942823 11.707377 9.525599 8.844334 9.743070 29 C 11.996402 10.921347 8.632361 7.946850 8.731874 30 C 10.656261 9.554863 7.294167 6.573782 7.396046 31 C 14.310969 13.110059 10.894715 10.235525 11.097078 32 H 1.081412 3.130969 4.455193 5.214547 4.710906 33 H 3.148536 1.080198 2.848792 3.354782 4.041311 34 H 4.213105 3.476313 3.751802 2.774815 2.171163 35 H 5.411892 6.286628 6.087664 5.451356 3.892410 36 H 5.901718 5.250940 2.937234 2.194512 2.702104 37 H 9.567777 7.825181 6.416999 5.676607 6.928027 38 H 11.351652 9.735539 8.015159 7.317597 8.494395 39 H 13.518732 12.018139 10.103536 9.430471 10.507034 40 H 12.400550 11.477644 9.108104 8.449694 9.109188 41 H 9.967880 9.032504 6.689913 5.971635 6.660324 42 H 3.761387 3.344296 1.088327 2.184135 2.840455 43 H 4.132050 2.785916 1.092780 2.156922 3.467322 16 17 18 19 20 16 C 0.000000 17 C 1.388245 0.000000 18 C 2.435134 1.396232 0.000000 19 C 2.784557 2.382147 1.380167 0.000000 20 C 2.396109 2.731780 2.385080 1.369300 0.000000 21 C 3.618086 4.776359 5.095141 4.359620 3.052390 22 C 4.639438 5.856526 6.295966 5.645392 4.385791 23 C 6.642737 7.909399 8.526928 8.007596 6.782563 24 C 6.752797 7.920937 8.319736 7.636279 6.439421 25 C 8.074953 9.173098 9.463595 8.710402 7.569687 26 C 9.201973 10.343964 10.727244 10.033688 8.878171 27 C 10.442135 11.533681 11.834277 11.090915 9.977953 28 C 10.691886 11.687613 11.826050 10.991707 9.952153 29 C 9.744139 10.670047 10.696624 9.801403 8.807900 30 C 8.406627 9.377293 9.464961 8.595521 7.547464 31 C 12.055946 13.012904 13.095604 12.236522 11.239502 32 H 4.639611 4.685570 4.857644 4.890261 4.799991 33 H 4.056547 5.136207 6.054482 6.014124 5.108659 34 H 1.083201 2.136592 3.404169 3.866540 3.393435 35 H 3.403047 2.142988 1.089149 2.176135 3.390166 36 H 3.991726 4.933326 4.949668 3.989058 2.740713 37 H 7.513191 8.792612 9.487282 9.030045 7.814461 38 H 9.228302 10.433063 10.947569 10.341901 9.151944 39 H 11.324356 12.443619 12.803870 12.097888 10.971368 40 H 10.163369 10.994759 10.887669 9.931990 9.024755 41 H 7.731794 8.627373 8.603939 7.672981 6.670162 42 H 4.038836 4.978576 5.062485 4.154722 2.933578 43 H 4.374857 5.592603 6.074996 5.439424 4.164726 21 22 23 24 25 21 C 0.000000 22 C 1.380070 0.000000 23 C 3.794840 2.431586 0.000000 24 C 3.530396 2.226056 1.403019 0.000000 25 C 4.806703 3.603152 2.544086 1.465286 0.000000 26 C 6.021419 4.725979 3.002812 2.502033 1.402800 27 C 7.222961 5.984686 4.386790 3.770896 2.422790 28 C 7.426934 6.336291 5.207040 4.263476 2.798332 29 C 6.485542 5.554401 4.963038 3.754619 2.422837 30 C 5.119393 4.171561 3.792423 2.478328 1.403412 31 C 8.803390 7.745803 6.605685 5.688100 4.222968 32 H 6.533172 7.740252 9.779686 9.931944 11.266587 33 H 4.652140 5.262814 6.573164 7.190995 8.630201 34 H 3.915667 4.709710 6.421624 6.752839 8.134582 35 H 6.147667 7.326270 9.532126 9.297411 10.397372 36 H 1.084999 2.084962 4.462331 3.870667 4.928713 37 H 4.842070 3.495371 1.081602 2.236647 2.927983 38 H 6.194553 4.833457 2.688910 2.736931 2.166056 39 H 8.155715 6.872143 5.038952 4.647221 3.406732 40 H 6.972928 6.200230 5.911529 4.624683 3.407464 41 H 4.494822 3.786342 4.071806 2.670235 2.149308 42 H 2.683763 3.809367 5.953986 5.780765 6.968737 43 H 2.784451 3.414088 5.049306 5.266988 6.580614 26 27 28 29 30 26 C 0.000000 27 C 1.384628 0.000000 28 C 2.411794 1.403421 0.000000 29 C 2.792030 2.430760 1.404093 0.000000 30 C 2.418421 2.791769 2.411575 1.383837 0.000000 31 C 3.713400 2.448880 1.424637 2.450707 3.713900 32 H 12.394449 13.643332 13.874272 12.881777 11.556038 33 H 9.463632 10.816267 11.395232 10.720108 9.354921 34 H 9.148292 10.440415 10.827109 9.991487 8.635939 35 H 11.666241 12.739769 12.682957 11.529831 10.339260 36 H 6.254917 7.331142 7.328842 6.238154 4.937178 37 H 2.860687 4.191079 5.246990 5.290757 4.308391 38 H 1.085048 2.130553 3.388779 3.877002 3.408394 39 H 2.147309 1.084344 2.158880 3.412447 3.876093 40 H 3.876613 3.412260 2.159188 1.084606 2.147423 41 H 3.397223 3.876093 3.398610 2.145874 1.084406 42 H 8.145584 9.299466 9.439829 8.449142 7.165567 43 H 7.553737 8.811626 9.209613 8.435272 7.114174 31 32 33 34 35 31 C 0.000000 32 H 15.228105 0.000000 33 H 12.808405 4.164136 0.000000 34 H 12.216496 4.935180 3.589739 0.000000 35 H 13.919427 5.386602 6.996890 4.274237 0.000000 36 H 8.643664 6.716999 5.448324 4.528299 5.949218 37 H 6.572165 10.621516 7.176780 7.186564 10.484564 38 H 4.577371 12.383865 9.172727 9.049494 11.911346 39 H 2.671273 14.521891 11.522221 11.255483 13.715350 40 H 2.673236 13.233791 11.363235 10.509578 11.666148 41 H 4.593563 10.819417 8.944517 8.074372 9.456524 42 H 10.759780 4.605695 3.834703 4.499765 6.087032 43 H 10.581409 5.162516 2.768058 4.406561 7.144853 36 37 38 39 40 36 H 0.000000 37 H 5.541056 0.000000 38 H 6.601266 2.178672 0.000000 39 H 8.330651 4.630427 2.454524 0.000000 40 H 6.568028 6.318442 4.961553 4.306502 0.000000 41 H 4.132260 4.798636 4.301444 4.960432 2.480024 42 H 2.718352 6.914612 8.294014 10.217173 8.813602 43 H 3.393099 5.857551 7.480496 9.613711 8.997314 41 42 43 41 H 0.000000 42 H 6.461496 0.000000 43 H 6.643131 1.781815 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): 0.3450234 0.0570252 0.0542936 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 2809.4521152419 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-23567.chk" B after Tr= -0.000001 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 1108. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1727 552. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1100 491. Error on total polarization charges = 0.00968 SCF Done: E(RM06L) = -1754.61722688 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 -0.000001094 0.000000253 0.000000478 2 9 0.000001959 -0.000000072 -0.000000795 3 9 0.000001934 -0.000001033 -0.000000496 4 8 -0.000000101 -0.000000584 0.000000301 5 1 -0.000000347 -0.000000052 0.000000090 6 7 0.000000753 -0.000002505 0.000001150 7 7 0.000000277 -0.000002295 0.000000590 8 7 0.000002060 -0.000001982 0.000000968 9 7 -0.000000459 0.000000674 -0.000000263 10 7 -0.000002535 0.000002855 -0.000001080 11 6 0.000003199 -0.000002434 0.000001301 12 6 0.000000008 -0.000001970 0.000001364 13 6 0.000000699 -0.000001479 0.000000882 14 6 0.000000549 -0.000000585 0.000000252 15 6 0.000001210 -0.000000265 -0.000000339 16 6 0.000001402 -0.000000267 -0.000000106 17 6 0.000002052 -0.000000107 -0.000000539 18 6 0.000002847 -0.000000155 -0.000000860 19 6 0.000002735 -0.000000681 -0.000000789 20 6 0.000002299 -0.000000433 -0.000000075 21 6 0.000000336 -0.000000172 -0.000000085 22 6 -0.000000785 0.000000132 -0.000000030 23 6 -0.000002332 0.000000557 0.000000250 24 6 -0.000001253 0.000000874 0.000000129 25 6 -0.000001675 0.000001358 -0.000000275 26 6 -0.000002539 0.000001530 -0.000000050 27 6 -0.000002765 0.000002040 -0.000000311 28 6 -0.000002115 0.000002087 -0.000000714 29 6 -0.000001274 0.000001782 -0.000000728 30 6 -0.000001049 0.000001390 -0.000000640 31 6 -0.000002332 0.000002542 -0.000000840 32 1 0.000002561 -0.000002790 0.000000944 33 1 -0.000000047 -0.000001996 0.000001377 34 1 0.000000696 -0.000000282 -0.000000123 35 1 0.000003307 -0.000000056 -0.000001195 36 1 0.000000846 -0.000000139 -0.000000171 37 1 -0.000002703 0.000000740 0.000000501 38 1 -0.000003016 0.000001355 0.000000119 39 1 -0.000003415 0.000002125 -0.000000197 40 1 -0.000000774 0.000001984 -0.000001082 41 1 -0.000000376 0.000001261 -0.000000744 42 1 0.000001164 -0.000001555 0.000000676 43 1 0.000000091 -0.000001652 0.000001157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003415 RMS 0.000001423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000686 RMS 0.000000116 Search for a local minimum. Step number 32 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 32 DE= -4.55D-12 DEPred=-2.84D-11 R= 1.60D-01 Trust test= 1.60D-01 RLast= 4.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00239 0.00553 0.00683 0.00954 0.01139 Eigenvalues --- 0.01244 0.01519 0.01582 0.01678 0.01799 Eigenvalues --- 0.01805 0.01829 0.01979 0.02040 0.02046 Eigenvalues --- 0.02061 0.02120 0.02127 0.02137 0.02170 Eigenvalues --- 0.02172 0.02191 0.02206 0.02212 0.02247 Eigenvalues --- 0.02272 0.02289 0.02384 0.02439 0.02455 Eigenvalues --- 0.02465 0.02982 0.03609 0.04608 0.05298 Eigenvalues --- 0.05528 0.05942 0.06585 0.07097 0.07540 Eigenvalues --- 0.08497 0.08556 0.09201 0.12672 0.13410 Eigenvalues --- 0.15208 0.15426 0.15866 0.15982 0.15998 Eigenvalues --- 0.16003 0.16005 0.16033 0.16052 0.16157 Eigenvalues --- 0.16435 0.17507 0.20337 0.21451 0.22119 Eigenvalues --- 0.22912 0.23134 0.23349 0.23630 0.23920 Eigenvalues --- 0.24039 0.24211 0.24639 0.24946 0.24971 Eigenvalues --- 0.25045 0.25140 0.25881 0.26091 0.26275 Eigenvalues --- 0.26726 0.30711 0.32182 0.33827 0.34086 Eigenvalues --- 0.34267 0.34659 0.34855 0.35029 0.35105 Eigenvalues --- 0.35145 0.35185 0.35284 0.35479 0.35671 Eigenvalues --- 0.35846 0.36327 0.36807 0.37803 0.39680 Eigenvalues --- 0.40433 0.41387 0.41609 0.41876 0.42317 Eigenvalues --- 0.43346 0.43805 0.44398 0.45108 0.45402 Eigenvalues --- 0.45866 0.46502 0.46672 0.46866 0.48837 Eigenvalues --- 0.49023 0.50914 0.51177 0.51628 0.52265 Eigenvalues --- 0.53102 0.54151 0.54596 0.55068 0.56105 Eigenvalues --- 0.59039 0.65749 1.22461 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-2.59574014D-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= 2.38893888D-03 Quartic linear search produced a step of -0.43010. Iteration 1 RMS(Cart)= 0.00000280 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 3.37611 0.00000 -0.00000 -0.00000 -0.00000 3.37611 R2 3.19210 0.00000 0.00000 0.00000 0.00000 3.19210 R3 2.55260 0.00000 0.00000 0.00000 0.00000 2.55260 R4 2.59534 -0.00000 -0.00000 -0.00000 -0.00000 2.59533 R5 1.82744 0.00000 0.00000 0.00000 0.00000 1.82744 R6 2.67661 -0.00000 -0.00000 0.00000 0.00000 2.67661 R7 2.57146 0.00000 -0.00000 0.00000 0.00000 2.57146 R8 2.49910 0.00000 -0.00000 0.00000 0.00000 2.49910 R9 2.57349 -0.00000 -0.00000 -0.00000 -0.00000 2.57349 R10 2.50387 -0.00000 -0.00000 -0.00000 -0.00000 2.50387 R11 2.55155 -0.00000 -0.00000 -0.00000 -0.00000 2.55155 R12 2.72704 -0.00000 -0.00000 0.00000 0.00000 2.72704 R13 2.54021 0.00000 0.00000 0.00000 0.00000 2.54021 R14 2.53741 0.00000 0.00000 0.00000 0.00000 2.53741 R15 2.20883 -0.00000 -0.00000 -0.00000 -0.00000 2.20883 R16 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R17 2.04128 0.00000 0.00000 0.00000 0.00000 2.04128 R18 2.93074 -0.00000 -0.00000 -0.00000 -0.00000 2.93074 R19 2.05664 0.00000 0.00000 0.00000 0.00000 2.05664 R20 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R21 2.94909 -0.00000 -0.00000 -0.00000 -0.00000 2.94909 R22 2.79108 0.00000 0.00000 -0.00000 -0.00000 2.79108 R23 2.63834 -0.00000 -0.00000 -0.00000 -0.00000 2.63834 R24 2.63511 -0.00000 -0.00000 -0.00000 -0.00000 2.63511 R25 2.62340 0.00000 0.00000 0.00000 0.00000 2.62340 R26 2.04695 0.00000 -0.00000 0.00000 0.00000 2.04695 R27 2.63850 -0.00000 -0.00000 -0.00000 -0.00000 2.63850 R28 2.60814 -0.00000 -0.00000 -0.00000 -0.00000 2.60814 R29 2.05819 0.00000 -0.00000 0.00000 0.00000 2.05819 R30 2.58760 -0.00000 0.00000 0.00000 0.00000 2.58760 R31 2.60796 0.00000 0.00000 0.00000 0.00000 2.60796 R32 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R33 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R34 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R35 2.76899 0.00000 0.00000 -0.00000 -0.00000 2.76899 R36 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R37 2.65206 -0.00000 -0.00000 -0.00000 -0.00000 2.65206 R38 2.61657 0.00000 0.00000 0.00000 0.00000 2.61657 R39 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 R40 2.65208 -0.00000 -0.00000 -0.00000 -0.00000 2.65208 R41 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R42 2.65335 -0.00000 -0.00000 -0.00000 -0.00000 2.65335 R43 2.69217 0.00000 0.00000 0.00000 0.00000 2.69217 R44 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R45 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.54884 0.00000 0.00000 0.00000 0.00000 1.54884 A2 1.89608 -0.00000 -0.00000 -0.00000 -0.00000 1.89608 A3 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A4 1.77504 0.00000 -0.00000 -0.00000 -0.00000 1.77504 A5 1.91580 0.00000 -0.00000 0.00000 0.00000 1.91580 A6 2.10579 0.00000 -0.00000 0.00000 0.00000 2.10579 A7 2.25385 -0.00000 -0.00000 -0.00000 -0.00000 2.25385 A8 1.95273 0.00000 0.00000 0.00000 0.00000 1.95273 A9 2.02160 -0.00000 -0.00000 -0.00000 -0.00000 2.02160 A10 2.14702 -0.00000 0.00000 -0.00000 -0.00000 2.14702 A11 2.11452 0.00000 0.00000 0.00000 0.00000 2.11452 A12 1.92952 -0.00000 -0.00000 -0.00000 -0.00000 1.92952 A13 2.21871 -0.00000 -0.00000 -0.00000 -0.00000 2.21871 A14 2.13494 0.00000 0.00000 0.00000 0.00000 2.13494 A15 1.94375 -0.00000 -0.00000 0.00000 -0.00000 1.94375 A16 1.88171 0.00000 0.00000 0.00000 0.00000 1.88171 A17 1.91145 0.00000 0.00000 -0.00000 -0.00000 1.91145 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.88666 0.00000 -0.00000 -0.00000 -0.00000 1.88666 A20 1.91214 -0.00000 0.00000 -0.00000 -0.00000 1.91214 A21 1.81921 -0.00000 0.00000 -0.00000 -0.00000 1.81921 A22 1.94300 -0.00000 -0.00000 -0.00000 -0.00000 1.94300 A23 1.95895 0.00000 0.00000 0.00000 0.00000 1.95895 A24 1.89902 0.00000 -0.00000 0.00000 0.00000 1.89902 A25 1.93123 -0.00000 -0.00000 -0.00000 -0.00000 1.93123 A26 1.91023 -0.00000 -0.00000 0.00000 -0.00000 1.91023 A27 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A28 2.12179 -0.00000 -0.00000 -0.00000 -0.00000 2.12179 A29 2.06522 0.00000 0.00000 0.00000 0.00000 2.06522 A30 2.07759 -0.00000 -0.00000 -0.00000 -0.00000 2.07759 A31 2.12486 0.00000 0.00000 0.00000 0.00000 2.12486 A32 2.07938 -0.00000 -0.00000 -0.00000 -0.00000 2.07938 A33 2.06663 0.00000 0.00000 -0.00000 -0.00000 2.06663 A34 2.08696 0.00000 -0.00000 0.00000 0.00000 2.08696 A35 2.12896 -0.00000 0.00000 -0.00000 -0.00000 2.12896 A36 2.06270 -0.00000 0.00000 -0.00000 -0.00000 2.06270 A37 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A38 2.14955 0.00000 -0.00000 -0.00000 -0.00000 2.14955 A39 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A40 2.05475 -0.00000 -0.00000 0.00000 -0.00000 2.05475 A41 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A42 2.12979 -0.00000 -0.00000 -0.00000 -0.00000 2.12979 A43 2.23316 0.00000 0.00000 0.00000 0.00000 2.23316 A44 2.04279 -0.00000 -0.00000 0.00000 -0.00000 2.04279 A45 2.00699 -0.00000 -0.00000 -0.00000 -0.00000 2.00699 A46 1.96746 -0.00000 -0.00000 0.00000 -0.00000 1.96746 A47 2.18601 0.00000 0.00000 0.00000 0.00000 2.18601 A48 2.12826 -0.00000 -0.00000 -0.00000 -0.00000 2.12826 A49 1.95263 -0.00000 -0.00000 -0.00000 -0.00000 1.95263 A50 2.09828 0.00000 0.00000 0.00000 0.00000 2.09828 A51 2.23223 0.00000 -0.00000 0.00000 0.00000 2.23223 A52 2.00294 -0.00000 0.00000 -0.00000 -0.00000 2.00294 A53 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A54 2.18122 0.00000 0.00000 0.00000 0.00000 2.18122 A55 2.11979 0.00000 0.00000 -0.00000 -0.00000 2.11979 A56 2.08574 -0.00000 -0.00000 0.00000 0.00000 2.08574 A57 2.07765 -0.00000 -0.00000 -0.00000 -0.00000 2.07765 A58 2.10708 -0.00000 0.00000 -0.00000 0.00000 2.10708 A59 2.10372 -0.00000 -0.00000 -0.00000 -0.00000 2.10372 A60 2.07238 0.00000 0.00000 0.00000 0.00000 2.07238 A61 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A62 2.10076 -0.00000 0.00000 -0.00000 -0.00000 2.10076 A63 2.09196 -0.00000 -0.00000 0.00000 0.00000 2.09196 A64 2.09352 0.00000 -0.00000 0.00000 -0.00000 2.09352 A65 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A66 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A67 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A68 2.09112 -0.00000 -0.00000 0.00000 -0.00000 2.09112 A69 2.10177 -0.00000 -0.00000 -0.00000 -0.00000 2.10177 A70 2.10737 -0.00000 -0.00000 -0.00000 -0.00000 2.10737 A71 2.07634 0.00000 -0.00000 0.00000 0.00000 2.07634 A72 2.09948 0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14160 -0.00000 -0.00000 0.00000 0.00000 3.14160 A74 3.14176 -0.00000 -0.00000 -0.00000 -0.00000 3.14176 D1 -0.01462 0.00000 0.00000 -0.00000 0.00000 -0.01462 D2 3.06957 0.00000 0.00000 -0.00000 0.00000 3.06957 D3 0.00536 -0.00000 -0.00000 0.00000 -0.00000 0.00536 D4 3.13752 -0.00000 -0.00000 0.00000 -0.00000 3.13752 D5 -2.98219 0.00000 0.00000 0.00000 0.00000 -2.98219 D6 -0.93784 0.00000 0.00000 0.00000 0.00000 -0.93784 D7 1.21028 0.00000 0.00000 0.00000 0.00000 1.21029 D8 0.00322 -0.00000 -0.00001 -0.00000 -0.00001 0.00321 D9 3.13440 0.00000 0.00000 -0.00000 0.00000 3.13440 D10 -0.01172 0.00000 -0.00000 0.00000 -0.00000 -0.01172 D11 3.13374 0.00000 0.00000 0.00000 0.00000 3.13375 D12 -0.01327 -0.00000 -0.00001 0.00000 -0.00001 -0.01328 D13 -3.03318 -0.00000 -0.00001 0.00000 -0.00000 -3.03318 D14 0.00623 0.00000 0.00001 0.00000 0.00001 0.00624 D15 -3.12516 0.00000 0.00000 0.00000 0.00000 -3.12516 D16 0.01663 0.00000 0.00001 -0.00000 0.00001 0.01663 D17 -3.12862 0.00000 0.00000 -0.00000 0.00000 -3.12862 D18 3.02318 0.00000 0.00000 -0.00000 0.00000 3.02318 D19 -0.12207 0.00000 -0.00000 -0.00000 -0.00000 -0.12207 D20 1.72649 -0.00000 -0.00000 -0.00000 -0.00000 1.72648 D21 -0.39144 -0.00000 -0.00000 -0.00000 -0.00000 -0.39145 D22 -2.47083 -0.00000 -0.00000 -0.00000 -0.00000 -2.47084 D23 -1.26730 0.00000 0.00000 -0.00000 0.00000 -1.26729 D24 2.89796 0.00000 0.00000 -0.00000 0.00000 2.89796 D25 0.81857 0.00000 0.00000 -0.00000 0.00000 0.81857 D26 0.02002 -0.00000 -0.00000 -0.00000 -0.00000 0.02002 D27 -3.06634 -0.00000 -0.00000 0.00000 -0.00000 -3.06634 D28 -0.01623 -0.00000 -0.00000 0.00000 0.00000 -0.01623 D29 3.13138 0.00000 0.00000 0.00000 0.00000 3.13139 D30 1.18763 -0.00000 -0.00000 0.00000 0.00000 1.18763 D31 -0.88694 -0.00000 -0.00000 0.00000 0.00000 -0.88694 D32 -2.98623 0.00000 -0.00000 0.00000 0.00000 -2.98622 D33 -3.00492 -0.00000 -0.00000 0.00001 0.00000 -3.00492 D34 1.20370 -0.00000 -0.00000 0.00001 0.00000 1.20371 D35 -0.89558 0.00000 -0.00000 0.00001 0.00000 -0.89558 D36 -0.91290 -0.00000 -0.00000 0.00001 0.00000 -0.91290 D37 -2.98747 0.00000 -0.00000 0.00001 0.00000 -2.98746 D38 1.19643 0.00000 -0.00000 0.00001 0.00000 1.19643 D39 -0.08400 0.00000 0.00000 -0.00000 0.00000 -0.08400 D40 -3.10303 0.00000 0.00000 -0.00000 0.00000 -3.10303 D41 1.91120 0.00000 0.00000 -0.00000 0.00000 1.91120 D42 -1.10783 0.00000 0.00000 -0.00000 0.00000 -1.10783 D43 -2.25977 -0.00000 0.00000 -0.00000 -0.00000 -2.25977 D44 1.00439 -0.00000 0.00000 -0.00000 -0.00000 1.00439 D45 0.20843 0.00000 0.00000 -0.00000 -0.00000 0.20843 D46 -2.95859 0.00000 0.00000 -0.00000 -0.00000 -2.95860 D47 -1.81572 0.00000 0.00000 -0.00000 -0.00000 -1.81572 D48 1.30044 -0.00000 0.00000 -0.00000 -0.00000 1.30044 D49 2.37489 0.00000 0.00000 -0.00000 -0.00000 2.37489 D50 -0.79214 0.00000 0.00000 -0.00000 -0.00000 -0.79214 D51 -3.04056 0.00000 0.00000 -0.00000 -0.00000 -3.04056 D52 0.04455 0.00000 -0.00000 -0.00000 -0.00000 0.04455 D53 -0.01759 -0.00000 -0.00000 -0.00000 -0.00000 -0.01759 D54 3.06753 -0.00000 -0.00000 -0.00000 -0.00000 3.06753 D55 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D56 3.06894 -0.00000 -0.00000 0.00000 0.00000 3.06894 D57 -3.03136 0.00000 0.00000 0.00000 0.00000 -3.03136 D58 0.04824 0.00000 -0.00000 0.00000 0.00000 0.04824 D59 -3.13970 -0.00000 -0.00000 -0.00000 -0.00000 -3.13970 D60 -0.03639 0.00000 0.00000 -0.00000 0.00000 -0.03639 D61 0.05688 -0.00000 0.00000 -0.00000 -0.00000 0.05688 D62 -3.12300 0.00000 0.00000 -0.00000 0.00000 -3.12299 D63 -3.12012 0.00000 0.00000 0.00000 0.00000 -3.12012 D64 0.05964 0.00000 0.00000 0.00000 0.00000 0.05964 D65 0.06019 -0.00000 -0.00000 0.00000 -0.00000 0.06019 D66 -3.04324 -0.00000 -0.00000 0.00000 0.00000 -3.04324 D67 -0.02942 -0.00000 0.00000 0.00000 0.00000 -0.02942 D68 3.07215 -0.00000 0.00000 -0.00000 -0.00000 3.07215 D69 3.05373 -0.00000 -0.00000 -0.00000 -0.00000 3.05373 D70 -0.02441 0.00000 -0.00000 -0.00000 -0.00000 -0.02441 D71 0.03410 0.00000 0.00000 0.00000 0.00000 0.03410 D72 3.11330 -0.00000 -0.00000 0.00000 0.00000 3.11330 D73 -3.08250 0.00000 0.00000 0.00000 0.00000 -3.08250 D74 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D75 0.00485 0.00000 0.00000 -0.00000 0.00000 0.00486 D76 3.14010 0.00000 0.00000 -0.00000 0.00000 3.14011 D77 -3.12641 0.00000 0.00000 -0.00000 0.00000 -3.12641 D78 0.00884 -0.00000 -0.00000 -0.00000 -0.00000 0.00884 D79 -3.08543 -0.00000 0.00000 0.00000 0.00000 -3.08543 D80 0.05320 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0.00000 -0.00000 -0.00094 D99 0.00021 -0.00000 -0.00000 -0.00000 -0.00000 0.00021 D100 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D101 3.14040 -0.00000 -0.00000 -0.00000 -0.00000 3.14040 D102 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D103 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D104 -3.14114 0.00000 0.00000 -0.00000 0.00000 -3.14114 D105 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 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 0.000009 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.029209D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175960 5.357286 7.775222 2 9 0 0.039406 7.367729 1.070631 3 9 0 2.829272 10.167658 4.825036 4 8 0 2.569316 5.935555 5.052301 5 1 0 1.619742 5.752630 5.048036 6 7 0 4.945929 6.168581 1.651667 7 7 0 4.798793 8.215019 2.635930 8 7 0 4.641411 7.222431 3.554947 9 7 0 1.773142 7.738233 8.786738 10 7 0 0.082700 9.097378 16.079638 11 6 0 4.981365 7.522598 1.521113 12 6 0 4.720371 6.019798 2.946234 13 6 0 4.279763 7.531725 4.917314 14 6 0 2.760206 7.335112 5.157145 15 6 0 1.972728 8.099983 4.047958 16 6 0 1.291157 7.382836 3.062873 17 6 0 0.697461 8.074004 2.015477 18 6 0 0.724655 9.467916 1.939755 19 6 0 1.427006 10.159634 2.905720 20 6 0 2.046299 9.487047 3.925076 21 6 0 2.370741 7.854587 6.483764 22 6 0 2.086705 7.135437 7.626893 23 6 0 1.806374 5.512883 9.416123 24 6 0 1.626386 6.854085 9.786585 25 6 0 1.295658 7.315178 11.137540 26 6 0 1.202040 6.420518 12.213954 27 6 0 0.890001 6.872950 13.484833 28 6 0 0.665100 8.241129 13.701847 29 6 0 0.757450 9.145122 12.631452 30 6 0 1.070089 8.681431 11.365651 31 6 0 0.345097 8.711462 15.007977 32 1 0 5.156253 8.019087 0.576463 33 1 0 4.611179 5.090761 3.486415 34 1 0 1.257477 6.300166 3.066621 35 1 0 0.163146 9.958254 1.145701 36 1 0 2.317800 8.932534 6.595339 37 1 0 1.725758 4.634262 10.041734 38 1 0 1.378340 5.360113 12.066347 39 1 0 0.820453 6.176378 14.312935 40 1 0 0.583402 10.202045 12.801721 41 1 0 1.144036 9.372113 10.532928 42 1 0 4.565398 8.563789 5.111508 43 1 0 4.819433 6.868562 5.597858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318352 0.000000 3 F 5.680677 5.451469 0.000000 4 O 2.811302 4.930037 4.246165 0.000000 5 H 2.811266 4.574468 4.583139 0.967042 0.000000 6 N 6.769701 5.084243 5.526583 4.155347 4.771987 7 N 6.438805 5.081321 3.533270 4.000672 4.689134 8 N 5.231437 5.231767 3.683929 2.862115 3.676971 9 N 2.618078 7.917160 4.765774 4.222506 4.236041 10 N 9.345232 15.108404 11.634226 11.738081 11.629535 11 C 7.188376 4.964864 4.748027 4.561357 5.183867 12 C 5.498370 5.219793 4.930608 3.011587 3.755376 13 C 4.161948 5.727521 3.010080 2.343418 3.202808 14 C 3.332786 4.909523 2.852785 1.416401 1.953667 15 C 4.632082 3.624694 2.369134 2.459547 2.575814 16 C 5.204994 2.352899 3.636791 2.772389 2.589674 17 C 6.537674 1.350776 4.101418 4.159219 3.928841 18 C 7.283972 2.373969 3.639217 5.056510 4.926047 19 C 6.880082 3.617696 2.377013 4.873964 4.903912 20 C 5.647598 4.082522 1.373392 3.762616 3.922864 21 C 2.818211 5.913896 2.883041 2.402332 2.653966 22 C 1.786558 6.872406 4.194778 2.881172 2.963227 23 C 1.689189 8.729826 6.617502 4.450131 4.378640 24 C 2.566714 8.874131 6.086351 4.913884 4.864884 25 C 3.989167 10.145126 7.094809 6.368335 6.295128 26 C 4.667047 11.243780 8.443047 7.307113 7.209087 27 C 6.045708 12.453141 9.466148 8.649069 8.542083 28 C 6.761962 12.676827 9.337715 9.151849 9.054966 29 C 6.320035 11.718673 8.141140 8.427793 8.352290 30 C 5.016380 10.429552 6.934208 7.045984 6.985145 31 C 8.180177 14.005309 10.582245 10.572052 10.468038 32 H 8.233436 5.181756 5.299205 5.573732 6.135039 33 H 4.939149 5.649930 5.544545 2.708299 3.438812 34 H 4.889126 2.570479 4.529907 2.407652 2.087352 35 H 8.316903 2.594565 4.548580 6.101908 5.919219 36 H 3.767578 6.177547 2.218357 3.380253 3.604611 37 H 2.421265 9.528710 7.684410 5.224882 5.118496 38 H 4.364626 11.257399 8.812166 7.137674 7.033422 39 H 6.726813 13.318708 10.487416 9.427399 9.308963 40 H 7.160560 12.080884 8.286894 9.066438 8.999496 41 H 4.978820 9.735134 6.004410 6.624094 6.588702 42 H 4.804836 6.184161 2.380882 3.300828 4.072289 43 H 3.743370 6.602546 3.929635 2.496230 3.433021 6 7 8 9 10 6 N 0.000000 7 N 2.275594 0.000000 8 N 2.196771 1.361834 0.000000 9 N 7.964899 6.871268 5.988710 0.000000 10 N 15.504683 14.274221 13.459761 7.608631 0.000000 11 C 1.360757 1.324989 2.083782 7.945344 15.441098 12 C 1.322466 2.218430 1.350220 6.763923 14.264144 13 C 3.600887 2.437416 1.443086 4.615001 12.027639 14 C 4.292617 3.359553 2.473594 3.782954 11.383122 15 C 4.279305 3.161281 2.852196 4.756756 12.219997 16 C 4.101619 3.630195 3.389995 5.755106 13.184696 17 C 4.670383 4.150394 4.318551 6.864387 14.114739 18 C 5.365423 4.318913 4.795000 7.139489 14.159297 19 C 5.466624 3.901700 4.402392 6.369409 13.284866 20 C 4.958675 3.294871 3.464114 5.173850 12.318318 21 C 5.729169 4.564119 3.759459 2.382089 9.942860 22 C 6.694273 5.781922 4.807789 1.344219 8.905850 23 C 8.400804 7.888417 6.731521 2.312879 7.760290 24 C 8.812842 7.940288 6.932487 1.342739 6.856956 25 C 10.228438 9.238995 8.288448 2.435823 5.391831 26 C 11.209018 10.387272 9.351510 3.715958 4.833427 27 C 12.528787 11.609415 10.620634 4.858061 3.511813 28 C 12.954836 11.812816 10.945701 5.063493 2.593501 29 C 12.122658 10.821646 10.058073 4.218151 3.513909 30 C 10.756302 9.504147 8.711493 2.834555 4.834214 31 C 14.353568 13.158625 12.322639 6.456803 1.168863 32 H 2.150506 2.099421 3.125874 8.884421 16.347847 33 H 2.154079 3.243380 2.132986 6.569397 13.969587 34 H 3.952732 4.048836 3.541193 5.920615 13.362003 35 H 6.123124 5.171931 5.774430 8.118252 14.958945 36 H 6.243908 4.727269 4.191373 2.554454 9.745500 37 H 9.116845 8.781304 7.568227 3.348417 7.686048 38 H 11.038426 10.429897 9.303751 4.070277 5.634922 39 H 13.316431 12.503428 11.464217 5.821157 3.492530 40 H 12.634246 11.183072 10.528455 4.858595 3.495101 41 H 10.178104 8.778308 8.095986 2.472756 5.654017 42 H 4.225201 2.510896 2.056186 4.688875 11.860826 43 H 4.009787 3.253674 2.080962 4.495016 11.716313 11 12 13 14 15 11 C 0.000000 12 C 2.087461 0.000000 13 C 3.467926 2.522938 0.000000 14 C 4.264907 3.234258 1.550880 0.000000 15 C 3.971173 3.618080 2.530041 1.560591 0.000000 16 C 4.001774 3.692017 3.520353 2.558586 1.396149 17 C 4.347445 4.611927 4.641941 3.830269 2.399575 18 C 4.698841 5.372920 5.025285 4.363934 2.805967 19 C 4.637302 5.290193 4.369284 3.850229 2.417578 20 C 4.272319 4.486715 3.129886 2.580404 1.394439 21 C 5.617249 4.626157 2.490456 1.476975 2.480279 22 C 6.768271 5.485381 3.508327 2.567708 3.708384 23 C 8.743609 7.113916 5.516580 4.729609 5.961372 24 C 8.945436 7.553753 5.586538 4.790475 5.882521 25 C 10.300637 8.972410 6.902389 6.157143 7.164950 26 C 11.394504 9.921182 7.996756 7.284430 8.372458 27 C 12.660644 11.245518 9.237254 8.547610 9.577709 28 C 12.942824 11.707379 9.525600 8.844335 9.743068 29 C 11.996403 10.921348 8.632361 7.946850 8.731872 30 C 10.656261 9.554864 7.294167 6.573782 7.396044 31 C 14.310970 13.110061 10.894717 10.235525 11.097076 32 H 1.081412 3.130969 4.455193 5.214548 4.710908 33 H 3.148536 1.080198 2.848792 3.354781 4.041308 34 H 4.213108 3.476311 3.751802 2.774816 2.171163 35 H 5.411894 6.286625 6.087664 5.451356 3.892410 36 H 5.901717 5.250938 2.937232 2.194511 2.702104 37 H 9.567781 7.825186 6.417002 5.676608 6.928028 38 H 11.351655 9.735543 8.015162 7.317598 8.494395 39 H 13.518736 12.018143 10.103538 9.430472 10.507033 40 H 12.400550 11.477644 9.108104 8.449693 9.109185 41 H 9.967879 9.032503 6.689913 5.971635 6.660321 42 H 3.761388 3.344296 1.088327 2.184135 2.840456 43 H 4.132049 2.785915 1.092780 2.156922 3.467321 16 17 18 19 20 16 C 0.000000 17 C 1.388245 0.000000 18 C 2.435134 1.396232 0.000000 19 C 2.784557 2.382147 1.380166 0.000000 20 C 2.396109 2.731780 2.385080 1.369300 0.000000 21 C 3.618086 4.776359 5.095140 4.359619 3.052389 22 C 4.639437 5.856526 6.295965 5.645391 4.385790 23 C 6.642737 7.909399 8.526927 8.007594 6.782562 24 C 6.752797 7.920936 8.319734 7.636276 6.439419 25 C 8.074951 9.173096 9.463592 8.710398 7.569684 26 C 9.201972 10.343962 10.727241 10.033684 8.878169 27 C 10.442134 11.533678 11.834273 11.090911 9.977950 28 C 10.691884 11.687610 11.826046 10.991702 9.952149 29 C 9.744137 10.670043 10.696619 9.801398 8.807896 30 C 8.406625 9.377290 9.464956 8.595516 7.547461 31 C 12.055944 13.012900 13.095599 12.236517 11.239498 32 H 4.639614 4.685574 4.857647 4.890262 4.799992 33 H 4.056544 5.136204 6.054479 6.014121 5.108656 34 H 1.083201 2.136591 3.404169 3.866539 3.393435 35 H 3.403047 2.142989 1.089149 2.176135 3.390166 36 H 3.991726 4.933326 4.949667 3.989057 2.740712 37 H 7.513191 8.792612 9.487280 9.030043 7.814460 38 H 9.228302 10.433062 10.947567 10.341898 9.151942 39 H 11.324355 12.443617 12.803867 12.097884 10.971365 40 H 10.163367 10.994755 10.887663 9.931984 9.024751 41 H 7.731791 8.627369 8.603934 7.672976 6.670158 42 H 4.038838 4.978578 5.062487 4.154724 2.933580 43 H 4.374856 5.592602 6.074996 5.439424 4.164726 21 22 23 24 25 21 C 0.000000 22 C 1.380071 0.000000 23 C 3.794840 2.431587 0.000000 24 C 3.530396 2.226056 1.403019 0.000000 25 C 4.806703 3.603152 2.544086 1.465286 0.000000 26 C 6.021419 4.725979 3.002813 2.502033 1.402800 27 C 7.222961 5.984686 4.386790 3.770896 2.422790 28 C 7.426933 6.336291 5.207040 4.263476 2.798332 29 C 6.485542 5.554401 4.963038 3.754619 2.422837 30 C 5.119393 4.171561 3.792423 2.478328 1.403412 31 C 8.803390 7.745803 6.605685 5.688100 4.222968 32 H 6.533173 7.740253 9.779690 9.931946 11.266589 33 H 4.652139 5.262815 6.573169 7.190998 8.630204 34 H 3.915667 4.709711 6.421626 6.752840 8.134583 35 H 6.147667 7.326269 9.532124 9.297409 10.397368 36 H 1.084999 2.084962 4.462330 3.870666 4.928712 37 H 4.842070 3.495371 1.081602 2.236647 2.927983 38 H 6.194553 4.833457 2.688910 2.736931 2.166056 39 H 8.155716 6.872144 5.038952 4.647221 3.406732 40 H 6.972927 6.200230 5.911529 4.624683 3.407464 41 H 4.494821 3.786342 4.071806 2.670235 2.149308 42 H 2.683762 3.809366 5.953986 5.780764 6.968737 43 H 2.784452 3.414089 5.049310 5.266991 6.580618 26 27 28 29 30 26 C 0.000000 27 C 1.384628 0.000000 28 C 2.411794 1.403421 0.000000 29 C 2.792030 2.430760 1.404093 0.000000 30 C 2.418421 2.791769 2.411575 1.383837 0.000000 31 C 3.713400 2.448880 1.424637 2.450707 3.713900 32 H 12.394451 13.643334 13.874273 12.881777 11.556038 33 H 9.463637 10.816271 11.395236 10.720111 9.354923 34 H 9.148293 10.440415 10.827108 9.991486 8.635939 35 H 11.666238 12.739764 12.682952 11.529825 10.339255 36 H 6.254917 7.331141 7.328841 6.238153 4.937176 37 H 2.860687 4.191079 5.246990 5.290758 4.308392 38 H 1.085048 2.130553 3.388780 3.877002 3.408394 39 H 2.147309 1.084344 2.158880 3.412447 3.876093 40 H 3.876613 3.412260 2.159188 1.084606 2.147423 41 H 3.397223 3.876093 3.398610 2.145874 1.084406 42 H 8.145584 9.299466 9.439828 8.449141 7.165566 43 H 7.553741 8.811631 9.209618 8.435276 7.114177 31 32 33 34 35 31 C 0.000000 32 H 15.228106 0.000000 33 H 12.808408 4.164136 0.000000 34 H 12.216496 4.935184 3.589737 0.000000 35 H 13.919421 5.386606 6.996887 4.274237 0.000000 36 H 8.643663 6.716999 5.448322 4.528300 5.949217 37 H 6.572165 10.621521 7.176786 7.186566 10.484562 38 H 4.577371 12.383868 9.172732 9.049496 11.911343 39 H 2.671273 14.521894 11.522226 11.255483 13.715345 40 H 2.673236 13.233790 11.363236 10.509577 11.666141 41 H 4.593563 10.819416 8.944518 8.074371 9.456518 42 H 10.759779 4.605697 3.834703 4.499766 6.087034 43 H 10.581413 5.162515 2.768056 4.406560 7.144852 36 37 38 39 40 36 H 0.000000 37 H 5.541056 0.000000 38 H 6.601265 2.178673 0.000000 39 H 8.330651 4.630428 2.454524 0.000000 40 H 6.568027 6.318442 4.961553 4.306502 0.000000 41 H 4.132259 4.798636 4.301444 4.960432 2.480024 42 H 2.718350 6.914613 8.294014 10.217173 8.813601 43 H 3.393099 5.857556 7.480500 9.613716 8.997317 41 42 43 41 H 0.000000 42 H 6.461494 0.000000 43 H 6.643134 1.781815 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): 0.3450234 0.0570252 0.0542936 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 2809.4522333757 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-23567.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 1790. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 2300 2121. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1782. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1697 219. Error on total polarization charges = 0.00968 SCF Done: E(RM06L) = -1754.61722688 A.U. after 5 cycles NFock= 5 Conv=0.16D-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 -0.000001400 0.000000162 0.000000492 2 9 0.000002019 -0.000000017 -0.000000700 3 9 0.000002145 -0.000000705 -0.000000187 4 8 -0.000000175 -0.000000582 0.000000437 5 1 -0.000000305 -0.000000081 0.000000135 6 7 0.000001128 -0.000002456 0.000001269 7 7 0.000001571 -0.000002207 0.000000809 8 7 0.000001251 -0.000001946 0.000001014 9 7 -0.000000579 0.000000534 -0.000000121 10 7 -0.000002532 0.000002868 -0.000001048 11 6 0.000002130 -0.000002560 0.000001046 12 6 0.000000480 -0.000002094 0.000001206 13 6 0.000000732 -0.000001496 0.000000771 14 6 0.000000516 -0.000000672 0.000000287 15 6 0.000001327 -0.000000529 -0.000000070 16 6 0.000001230 -0.000000326 -0.000000344 17 6 0.000002011 -0.000000167 -0.000000640 18 6 0.000002764 -0.000000286 -0.000000887 19 6 0.000002756 -0.000000270 -0.000000813 20 6 0.000002082 -0.000000512 -0.000000475 21 6 0.000000266 -0.000000229 0.000000062 22 6 -0.000000543 0.000000171 0.000000062 23 6 -0.000002075 0.000000686 0.000000233 24 6 -0.000001366 0.000000861 -0.000000077 25 6 -0.000001670 0.000001261 -0.000000265 26 6 -0.000002519 0.000001540 -0.000000136 27 6 -0.000002746 0.000001926 -0.000000337 28 6 -0.000002115 0.000002100 -0.000000675 29 6 -0.000001259 0.000001854 -0.000000828 30 6 -0.000001052 0.000001427 -0.000000614 31 6 -0.000002350 0.000002532 -0.000000855 32 1 0.000002519 -0.000002792 0.000001005 33 1 -0.000000070 -0.000001941 0.000001372 34 1 0.000000723 -0.000000284 -0.000000069 35 1 0.000003325 -0.000000078 -0.000001181 36 1 0.000000816 -0.000000131 -0.000000211 37 1 -0.000002677 0.000000864 0.000000394 38 1 -0.000003028 0.000001423 0.000000154 39 1 -0.000003416 0.000002139 -0.000000207 40 1 -0.000000771 0.000001975 -0.000001078 41 1 -0.000000381 0.000001235 -0.000000711 42 1 0.000001152 -0.000001583 0.000000625 43 1 0.000000088 -0.000001614 0.000001156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003416 RMS 0.000001404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000026 Search for a local minimum. Step number 33 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 33 DE= 1.05D-11 DEPred=-2.03D-11 R=-5.15D-01 Trust test=-5.15D-01 RLast= 2.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00240 0.00563 0.00678 0.00954 0.01141 Eigenvalues --- 0.01245 0.01520 0.01582 0.01673 0.01799 Eigenvalues --- 0.01805 0.01829 0.01979 0.02041 0.02047 Eigenvalues --- 0.02063 0.02120 0.02127 0.02136 0.02170 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02247 Eigenvalues --- 0.02274 0.02287 0.02384 0.02440 0.02455 Eigenvalues --- 0.02465 0.02979 0.03603 0.04605 0.05301 Eigenvalues --- 0.05527 0.05933 0.06584 0.07097 0.07537 Eigenvalues --- 0.08495 0.08555 0.09207 0.12674 0.13375 Eigenvalues --- 0.15205 0.15426 0.15864 0.15982 0.15999 Eigenvalues --- 0.16003 0.16005 0.16033 0.16054 0.16157 Eigenvalues --- 0.16447 0.17486 0.20342 0.21442 0.22119 Eigenvalues --- 0.22923 0.23140 0.23374 0.23633 0.23916 Eigenvalues --- 0.24041 0.24222 0.24638 0.24944 0.24970 Eigenvalues --- 0.25045 0.25141 0.25886 0.26091 0.26275 Eigenvalues --- 0.26730 0.30710 0.32193 0.33829 0.34083 Eigenvalues --- 0.34271 0.34648 0.34855 0.35029 0.35106 Eigenvalues --- 0.35145 0.35185 0.35283 0.35485 0.35671 Eigenvalues --- 0.35843 0.36347 0.36852 0.37788 0.39665 Eigenvalues --- 0.40456 0.41395 0.41625 0.41836 0.42318 Eigenvalues --- 0.43349 0.43866 0.44393 0.45094 0.45403 Eigenvalues --- 0.45860 0.46510 0.46670 0.46837 0.48872 Eigenvalues --- 0.49030 0.50922 0.51194 0.51512 0.52195 Eigenvalues --- 0.53103 0.54149 0.54594 0.55020 0.56104 Eigenvalues --- 0.59035 0.65740 1.22459 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.29544497D-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= 2.39958987D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000633 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 3.37611 -0.00000 0.00000 0.00000 0.00000 3.37611 R2 3.19210 -0.00000 0.00000 -0.00000 -0.00000 3.19210 R3 2.55260 -0.00000 0.00000 -0.00000 -0.00000 2.55260 R4 2.59533 0.00000 0.00000 0.00000 0.00000 2.59534 R5 1.82744 0.00000 0.00000 0.00000 0.00000 1.82744 R6 2.67661 0.00000 0.00000 -0.00000 -0.00000 2.67661 R7 2.57146 -0.00000 0.00000 -0.00000 -0.00000 2.57146 R8 2.49910 0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.57349 -0.00000 0.00000 -0.00000 -0.00000 2.57349 R10 2.50387 0.00000 0.00000 0.00000 0.00000 2.50387 R11 2.55155 0.00000 0.00000 0.00000 0.00000 2.55155 R12 2.72704 -0.00000 0.00000 -0.00000 -0.00000 2.72704 R13 2.54021 -0.00000 0.00000 0.00000 0.00000 2.54021 R14 2.53741 -0.00000 0.00000 -0.00000 -0.00000 2.53741 R15 2.20883 -0.00000 0.00000 -0.00000 -0.00000 2.20883 R16 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R17 2.04128 0.00000 0.00000 -0.00000 -0.00000 2.04128 R18 2.93074 -0.00000 0.00000 -0.00000 -0.00000 2.93074 R19 2.05664 0.00000 0.00000 -0.00000 -0.00000 2.05664 R20 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R21 2.94909 0.00000 0.00000 -0.00000 -0.00000 2.94909 R22 2.79108 0.00000 0.00000 0.00000 0.00000 2.79108 R23 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R24 2.63511 0.00000 0.00000 0.00000 0.00000 2.63511 R25 2.62340 -0.00000 0.00000 -0.00000 -0.00000 2.62340 R26 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R27 2.63850 -0.00000 0.00000 -0.00000 -0.00000 2.63850 R28 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R29 2.05819 -0.00000 0.00000 -0.00000 -0.00000 2.05819 R30 2.58760 0.00000 0.00000 0.00000 0.00000 2.58760 R31 2.60796 -0.00000 0.00000 -0.00000 -0.00000 2.60796 R32 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R33 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R34 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R35 2.76899 -0.00000 0.00000 -0.00000 -0.00000 2.76899 R36 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R37 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R38 2.61657 -0.00000 0.00000 -0.00000 -0.00000 2.61657 R39 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 R40 2.65208 0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R42 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R43 2.69217 0.00000 0.00000 0.00000 0.00000 2.69217 R44 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R45 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.54884 -0.00000 0.00000 -0.00000 -0.00000 1.54884 A2 1.89608 -0.00000 0.00000 0.00000 0.00000 1.89608 A3 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A4 1.77504 -0.00000 0.00000 -0.00000 -0.00000 1.77504 A5 1.91580 -0.00000 0.00000 -0.00000 -0.00000 1.91580 A6 2.10579 0.00000 0.00000 -0.00000 -0.00000 2.10579 A7 2.25385 -0.00000 0.00000 0.00000 0.00000 2.25385 A8 1.95273 -0.00000 0.00000 -0.00000 -0.00000 1.95273 A9 2.02160 0.00000 0.00000 0.00000 0.00000 2.02160 A10 2.14702 0.00000 0.00000 0.00000 0.00000 2.14702 A11 2.11452 -0.00000 0.00000 -0.00000 -0.00000 2.11452 A12 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A13 2.21871 -0.00000 0.00000 0.00000 0.00000 2.21871 A14 2.13494 -0.00000 0.00000 -0.00000 -0.00000 2.13494 A15 1.94375 -0.00000 0.00000 -0.00000 -0.00000 1.94375 A16 1.88171 0.00000 0.00000 -0.00000 -0.00000 1.88171 A17 1.91145 0.00000 0.00000 0.00000 0.00000 1.91145 A18 1.92813 0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.88666 -0.00000 0.00000 0.00000 0.00000 1.88666 A20 1.91214 -0.00000 0.00000 0.00000 0.00000 1.91214 A21 1.81921 -0.00000 0.00000 0.00000 0.00000 1.81921 A22 1.94300 0.00000 0.00000 0.00000 0.00000 1.94300 A23 1.95895 0.00000 0.00000 0.00000 0.00000 1.95895 A24 1.89902 -0.00000 0.00000 -0.00000 -0.00000 1.89902 A25 1.93123 0.00000 0.00000 0.00000 0.00000 1.93123 A26 1.91023 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0.00000 -0.00000 -0.00000 2.09196 A64 2.09352 -0.00000 0.00000 0.00000 0.00000 2.09352 A65 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A66 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A67 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A68 2.09112 0.00000 0.00000 -0.00000 -0.00000 2.09112 A69 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A70 2.10737 0.00000 0.00000 -0.00000 -0.00000 2.10737 A71 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A72 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A74 3.14176 -0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 -0.01462 0.00000 0.00000 0.00000 0.00000 -0.01462 D2 3.06957 0.00000 0.00000 0.00000 0.00000 3.06957 D3 0.00536 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D4 3.13752 -0.00000 0.00000 -0.00000 -0.00000 3.13752 D5 -2.98219 0.00000 0.00000 0.00000 0.00000 -2.98219 D6 -0.93784 0.00000 0.00000 0.00000 0.00000 -0.93784 D7 1.21029 0.00000 0.00000 0.00000 0.00000 1.21029 D8 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0.00000 0.00000 1.00439 D45 0.20843 0.00000 0.00000 0.00000 0.00000 0.20843 D46 -2.95860 0.00000 0.00000 0.00000 0.00000 -2.95860 D47 -1.81572 -0.00000 0.00000 0.00000 0.00000 -1.81572 D48 1.30044 -0.00000 0.00000 0.00000 0.00000 1.30044 D49 2.37489 0.00000 0.00000 0.00000 0.00000 2.37489 D50 -0.79214 0.00000 0.00000 0.00000 0.00000 -0.79214 D51 -3.04056 -0.00000 0.00000 0.00000 0.00000 -3.04056 D52 0.04455 -0.00000 0.00000 -0.00000 -0.00000 0.04455 D53 -0.01759 -0.00000 0.00000 -0.00000 -0.00000 -0.01759 D54 3.06753 -0.00000 0.00000 -0.00000 -0.00000 3.06753 D55 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D56 3.06894 0.00000 0.00000 0.00000 0.00000 3.06894 D57 -3.03136 -0.00000 0.00000 -0.00000 -0.00000 -3.03136 D58 0.04824 0.00000 0.00000 0.00000 0.00000 0.04824 D59 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D60 -0.03639 -0.00000 0.00000 -0.00000 -0.00000 -0.03639 D61 0.05688 -0.00000 0.00000 -0.00000 -0.00000 0.05688 D62 -3.12299 -0.00000 0.00000 -0.00000 -0.00000 -3.12299 D63 -3.12012 0.00000 0.00000 0.00000 0.00000 -3.12012 D64 0.05964 0.00000 0.00000 -0.00000 -0.00000 0.05964 D65 0.06019 0.00000 0.00000 0.00000 0.00000 0.06019 D66 -3.04324 0.00000 0.00000 -0.00000 -0.00000 -3.04324 D67 -0.02942 0.00000 0.00000 0.00000 0.00000 -0.02942 D68 3.07215 0.00000 0.00000 0.00000 0.00000 3.07215 D69 3.05373 0.00000 0.00000 0.00000 0.00000 3.05373 D70 -0.02441 -0.00000 0.00000 -0.00000 -0.00000 -0.02441 D71 0.03410 0.00000 0.00000 0.00000 0.00000 0.03410 D72 3.11330 -0.00000 0.00000 -0.00000 -0.00000 3.11330 D73 -3.08250 0.00000 0.00000 0.00000 0.00000 -3.08250 D74 -0.00330 0.00000 0.00000 -0.00000 -0.00000 -0.00330 D75 0.00486 0.00000 0.00000 0.00000 0.00000 0.00486 D76 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D77 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D78 0.00884 -0.00000 0.00000 -0.00000 -0.00000 0.00884 D79 -3.08543 0.00000 0.00000 0.00001 0.00001 -3.08542 D80 0.05320 0.00000 0.00000 0.00001 0.00001 0.05321 D81 0.06283 0.00000 0.00000 0.00001 0.00001 0.06284 D82 -3.08172 0.00000 0.00000 0.00001 0.00001 -3.08172 D83 3.14029 0.00000 0.00000 -0.00000 -0.00000 3.14029 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 -3.13428 0.00000 0.00000 0.00000 0.00000 -3.13428 D87 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D88 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 D89 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D90 3.14022 -0.00000 0.00000 -0.00000 -0.00000 3.14022 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14017 -0.00000 0.00000 0.00000 0.00000 -3.14017 D93 3.13538 -0.00000 0.00000 -0.00000 -0.00000 3.13538 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 -3.14049 -0.00000 0.00000 0.00000 0.00000 -3.14049 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 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D100 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D101 3.14040 0.00000 0.00000 -0.00000 -0.00000 3.14040 D102 -0.00119 0.00000 0.00000 -0.00000 -0.00000 -0.00119 D103 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -3.14078 -0.00000 0.00000 0.00000 0.00000 -3.14078 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 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.615579D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175962 5.357288 7.775221 2 9 0 0.039405 7.367734 1.070631 3 9 0 2.829272 10.167661 4.825037 4 8 0 2.569316 5.935558 5.052300 5 1 0 1.619742 5.752633 5.048033 6 7 0 4.945932 6.168568 1.651674 7 7 0 4.798789 8.215011 2.635925 8 7 0 4.641411 7.222428 3.554947 9 7 0 1.773143 7.738234 8.786738 10 7 0 0.082699 9.097374 16.079639 11 6 0 4.981367 7.522584 1.521113 12 6 0 4.720372 6.019792 2.946241 13 6 0 4.279763 7.531728 4.917313 14 6 0 2.760206 7.335115 5.157145 15 6 0 1.972728 8.099987 4.047958 16 6 0 1.291156 7.382841 3.062873 17 6 0 0.697460 8.074009 2.015477 18 6 0 0.724654 9.467921 1.939756 19 6 0 1.427006 10.159639 2.905721 20 6 0 2.046300 9.487051 3.925076 21 6 0 2.370741 7.854589 6.483764 22 6 0 2.086706 7.135439 7.626892 23 6 0 1.806374 5.512884 9.416121 24 6 0 1.626387 6.854086 9.786585 25 6 0 1.295659 7.315178 11.137539 26 6 0 1.202048 6.420518 12.213954 27 6 0 0.890008 6.872948 13.484833 28 6 0 0.665100 8.241126 13.701847 29 6 0 0.757443 9.145119 12.631452 30 6 0 1.070082 8.681430 11.365650 31 6 0 0.345096 8.711459 15.007977 32 1 0 5.156255 8.019069 0.576460 33 1 0 4.611181 5.090757 3.486427 34 1 0 1.257475 6.300170 3.066620 35 1 0 0.163145 9.958259 1.145702 36 1 0 2.317799 8.932537 6.595339 37 1 0 1.725756 4.634263 10.041732 38 1 0 1.378354 5.360113 12.066347 39 1 0 0.820466 6.176377 14.312936 40 1 0 0.583389 10.202042 12.801720 41 1 0 1.144024 9.372112 10.532927 42 1 0 4.565396 8.563794 5.111501 43 1 0 4.819434 6.868570 5.597861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318353 0.000000 3 F 5.680677 5.451469 0.000000 4 O 2.811302 4.930037 4.246166 0.000000 5 H 2.811268 4.574467 4.583139 0.967042 0.000000 6 N 6.769693 5.084253 5.526593 4.155341 4.771981 7 N 6.438802 5.081315 3.533278 4.000666 4.689127 8 N 5.231433 5.231768 3.683934 2.862111 3.676967 9 N 2.618078 7.917160 4.765774 4.222506 4.236042 10 N 9.345232 15.108403 11.634227 11.738081 11.629536 11 C 7.188371 4.964867 4.748038 4.561352 5.183862 12 C 5.498361 5.219800 4.930614 3.011581 3.755371 13 C 4.161947 5.727521 3.010080 2.343419 3.202808 14 C 3.332786 4.909523 2.852785 1.416401 1.953667 15 C 4.632082 3.624694 2.369134 2.459547 2.575814 16 C 5.204995 2.352899 3.636791 2.772389 2.589673 17 C 6.537674 1.350776 4.101418 4.159220 3.928840 18 C 7.283972 2.373969 3.639217 5.056510 4.926047 19 C 6.880083 3.617696 2.377013 4.873965 4.903912 20 C 5.647599 4.082522 1.373392 3.762616 3.922864 21 C 2.818211 5.913896 2.883041 2.402333 2.653967 22 C 1.786558 6.872406 4.194779 2.881172 2.963228 23 C 1.689189 8.729825 6.617502 4.450131 4.378641 24 C 2.566714 8.874130 6.086351 4.913884 4.864885 25 C 3.989167 10.145125 7.094809 6.368335 6.295129 26 C 4.667047 11.243781 8.443047 7.307113 7.209089 27 C 6.045708 12.453142 9.466148 8.649069 8.542085 28 C 6.761962 12.676826 9.337715 9.151849 9.054967 29 C 6.320035 11.718671 8.141141 8.427794 8.352290 30 C 5.016380 10.429549 6.934209 7.045985 6.985145 31 C 8.180177 14.005308 10.582246 10.572052 10.468039 32 H 8.233431 5.181757 5.299217 5.573726 6.135033 33 H 4.939138 5.649941 5.544549 2.708295 3.438808 34 H 4.889127 2.570479 4.529908 2.407653 2.087350 35 H 8.316903 2.594565 4.548581 6.101908 5.919219 36 H 3.767578 6.177547 2.218357 3.380253 3.604611 37 H 2.421265 9.528709 7.684410 5.224882 5.118497 38 H 4.364625 11.257402 8.812165 7.137673 7.033425 39 H 6.726812 13.318710 10.487416 9.427399 9.308965 40 H 7.160560 12.080880 8.286896 9.066438 8.999495 41 H 4.978820 9.735130 6.004412 6.624094 6.588701 42 H 4.804840 6.184156 2.380877 3.300828 4.072289 43 H 3.743369 6.602549 3.929631 2.496233 3.433024 6 7 8 9 10 6 N 0.000000 7 N 2.275594 0.000000 8 N 2.196771 1.361834 0.000000 9 N 7.964897 6.871270 5.988710 0.000000 10 N 15.504680 14.274226 13.459761 7.608631 0.000000 11 C 1.360757 1.324989 2.083782 7.945345 15.441101 12 C 1.322466 2.218430 1.350220 6.763919 14.264139 13 C 3.600887 2.437416 1.443086 4.615001 12.027639 14 C 4.292617 3.359552 2.473594 3.782954 11.383122 15 C 4.279311 3.161280 2.852199 4.756756 12.219997 16 C 4.101625 3.630191 3.389997 5.755106 13.184695 17 C 4.670393 4.150390 4.318554 6.864387 14.114739 18 C 5.365437 4.318913 4.795004 7.139490 14.159297 19 C 5.466637 3.901704 4.402397 6.369409 13.284867 20 C 4.958685 3.294874 3.464118 5.173851 12.318319 21 C 5.729169 4.564120 3.759460 2.382089 9.942860 22 C 6.694270 5.781922 4.807787 1.344219 8.905850 23 C 8.400797 7.888416 6.731518 2.312879 7.760290 24 C 8.812837 7.940289 6.932485 1.342739 6.856956 25 C 10.228433 9.238997 8.288447 2.435823 5.391831 26 C 11.209011 10.387271 9.351507 3.715957 4.833427 27 C 12.528781 11.609416 10.620631 4.858060 3.511813 28 C 12.954833 11.812819 10.945701 5.063493 2.593501 29 C 12.122657 10.821652 10.058075 4.218151 3.513909 30 C 10.756301 9.504152 8.711495 2.834555 4.834214 31 C 14.353565 13.158629 12.322639 6.456803 1.168863 32 H 2.150506 2.099421 3.125874 8.884423 16.347852 33 H 2.154079 3.243380 2.132986 6.569390 13.969578 34 H 3.952735 4.048829 3.541192 5.920615 13.362002 35 H 6.123138 5.171931 5.774435 8.118253 14.958946 36 H 6.243911 4.727274 4.191375 2.554455 9.745501 37 H 9.116836 8.781302 7.568224 3.348417 7.686047 38 H 11.038416 10.429894 9.303745 4.070277 5.634922 39 H 13.316422 12.503427 11.464213 5.821157 3.492530 40 H 12.634248 11.183080 10.528459 4.858595 3.495101 41 H 10.178106 8.778316 8.095990 2.472756 5.654017 42 H 4.225200 2.510896 2.056186 4.688880 11.860832 43 H 4.009788 3.253674 2.080962 4.495012 11.716309 11 12 13 14 15 11 C 0.000000 12 C 2.087461 0.000000 13 C 3.467926 2.522938 0.000000 14 C 4.264907 3.234257 1.550880 0.000000 15 C 3.971178 3.618085 2.530041 1.560591 0.000000 16 C 4.001776 3.692022 3.520353 2.558586 1.396149 17 C 4.347451 4.611936 4.641941 3.830269 2.399575 18 C 4.698851 5.372929 5.025285 4.363934 2.805967 19 C 4.637314 5.290202 4.369284 3.850229 2.417579 20 C 4.272329 4.486721 3.129885 2.580404 1.394439 21 C 5.617251 4.626156 2.490456 1.476975 2.480279 22 C 6.768271 5.485377 3.508327 2.567708 3.708384 23 C 8.743605 7.113908 5.516580 4.729609 5.961371 24 C 8.945435 7.553747 5.586538 4.790475 5.882521 25 C 10.300637 8.972405 6.902390 6.157143 7.164950 26 C 11.394502 9.921174 7.996755 7.284429 8.372458 27 C 12.660642 11.245510 9.237253 8.547610 9.577710 28 C 12.942826 11.707374 9.525600 8.844335 9.743068 29 C 11.996407 10.921345 8.632363 7.946851 8.731872 30 C 10.656265 9.554861 7.294170 6.573783 7.396043 31 C 14.310973 13.110057 10.894717 10.235525 11.097076 32 H 1.081412 3.130969 4.455193 5.214549 4.710912 33 H 3.148536 1.080198 2.848792 3.354780 4.041313 34 H 4.213106 3.476314 3.751803 2.774816 2.171163 35 H 5.411905 6.286635 6.087663 5.451356 3.892410 36 H 5.901723 5.250938 2.937232 2.194511 2.702103 37 H 9.567777 7.825177 6.417003 5.676608 6.928027 38 H 11.351650 9.735532 8.015159 7.317597 8.494395 39 H 13.518732 12.018134 10.103536 9.430471 10.507034 40 H 12.400557 11.477644 9.108107 8.449694 9.109185 41 H 9.967886 9.032503 6.689917 5.971635 6.660321 42 H 3.761388 3.344296 1.088327 2.184135 2.840452 43 H 4.132050 2.785916 1.092780 2.156922 3.467322 16 17 18 19 20 16 C 0.000000 17 C 1.388245 0.000000 18 C 2.435134 1.396232 0.000000 19 C 2.784558 2.382147 1.380167 0.000000 20 C 2.396109 2.731780 2.385080 1.369300 0.000000 21 C 3.618086 4.776358 5.095140 4.359619 3.052389 22 C 4.639438 5.856526 6.295965 5.645392 4.385790 23 C 6.642737 7.909398 8.526926 8.007594 6.782562 24 C 6.752797 7.920936 8.319734 7.636277 6.439419 25 C 8.074951 9.173095 9.463592 8.710399 7.569684 26 C 9.201973 10.343963 10.727242 10.033686 8.878170 27 C 10.442135 11.533679 11.834274 11.090912 9.977951 28 C 10.691883 11.687609 11.826046 10.991703 9.952150 29 C 9.744136 10.670042 10.696618 9.801398 8.807897 30 C 8.406623 9.377288 9.464955 8.595516 7.547461 31 C 12.055944 13.012900 13.095599 12.236518 11.239499 32 H 4.639615 4.685578 4.857657 4.890276 4.800002 33 H 4.056552 5.136214 6.054490 6.014129 5.108662 34 H 1.083201 2.136591 3.404169 3.866540 3.393435 35 H 3.403047 2.142989 1.089149 2.176135 3.390166 36 H 3.991726 4.933326 4.949667 3.989057 2.740712 37 H 7.513191 8.792611 9.487280 9.030044 7.814460 38 H 9.228303 10.433064 10.947569 10.341900 9.151943 39 H 11.324356 12.443618 12.803868 12.097886 10.971366 40 H 10.163365 10.994752 10.887661 9.931983 9.024751 41 H 7.731789 8.627366 8.603932 7.672975 6.670158 42 H 4.038834 4.978572 5.062481 4.154718 2.933574 43 H 4.374858 5.592604 6.074996 5.439423 4.164724 21 22 23 24 25 21 C 0.000000 22 C 1.380070 0.000000 23 C 3.794840 2.431586 0.000000 24 C 3.530396 2.226056 1.403019 0.000000 25 C 4.806703 3.603152 2.544086 1.465286 0.000000 26 C 6.021419 4.725979 3.002812 2.502033 1.402800 27 C 7.222961 5.984686 4.386790 3.770896 2.422790 28 C 7.426933 6.336291 5.207040 4.263476 2.798332 29 C 6.485542 5.554401 4.963038 3.754619 2.422837 30 C 5.119393 4.171561 3.792423 2.478328 1.403412 31 C 8.803390 7.745803 6.605685 5.688100 4.222968 32 H 6.533176 7.740254 9.779687 9.931946 11.266591 33 H 4.652136 5.262808 6.573158 7.190988 8.630194 34 H 3.915667 4.709711 6.421625 6.752839 8.134582 35 H 6.147667 7.326269 9.532124 9.297409 10.397368 36 H 1.084999 2.084962 4.462330 3.870666 4.928712 37 H 4.842070 3.495371 1.081602 2.236647 2.927983 38 H 6.194552 4.833457 2.688910 2.736931 2.166056 39 H 8.155715 6.872143 5.038952 4.647220 3.406732 40 H 6.972928 6.200230 5.911529 4.624683 3.407464 41 H 4.494822 3.786343 4.071806 2.670235 2.149308 42 H 2.683764 3.809370 5.953991 5.780769 6.968742 43 H 2.784449 3.414086 5.049309 5.266988 6.580614 26 27 28 29 30 26 C 0.000000 27 C 1.384628 0.000000 28 C 2.411794 1.403421 0.000000 29 C 2.792030 2.430760 1.404093 0.000000 30 C 2.418421 2.791769 2.411575 1.383837 0.000000 31 C 3.713400 2.448880 1.424637 2.450707 3.713900 32 H 12.394450 13.643334 13.874277 12.881784 11.556044 33 H 9.463624 10.816259 11.395226 10.720103 9.354916 34 H 9.148294 10.440415 10.827108 9.991485 8.635937 35 H 11.666239 12.739766 12.682952 11.529823 10.339253 36 H 6.254916 7.331141 7.328841 6.238154 4.937177 37 H 2.860687 4.191079 5.246990 5.290757 4.308391 38 H 1.085048 2.130553 3.388780 3.877002 3.408394 39 H 2.147309 1.084344 2.158880 3.412447 3.876093 40 H 3.876613 3.412260 2.159188 1.084606 2.147423 41 H 3.397223 3.876093 3.398610 2.145874 1.084406 42 H 8.145587 9.299470 9.439834 8.449148 7.165573 43 H 7.553736 8.811625 9.209614 8.435274 7.114175 31 32 33 34 35 31 C 0.000000 32 H 15.228110 0.000000 33 H 12.808398 4.164136 0.000000 34 H 12.216495 4.935180 3.589744 0.000000 35 H 13.919421 5.386617 6.996899 4.274237 0.000000 36 H 8.643663 6.717005 5.448321 4.528299 5.949217 37 H 6.572164 10.621516 7.176774 7.186565 10.484562 38 H 4.577371 12.383864 9.172717 9.049497 11.911346 39 H 2.671273 14.521893 11.522213 11.255484 13.715348 40 H 2.673236 13.233800 11.363231 10.509575 11.666138 41 H 4.593563 10.819425 8.944514 8.074369 9.456515 42 H 10.759785 4.605696 3.834703 4.499763 6.087027 43 H 10.581409 5.162516 2.768057 4.406564 7.144853 36 37 38 39 40 36 H 0.000000 37 H 5.541056 0.000000 38 H 6.601265 2.178673 0.000000 39 H 8.330650 4.630427 2.454524 0.000000 40 H 6.568028 6.318441 4.961553 4.306502 0.000000 41 H 4.132260 4.798635 4.301444 4.960432 2.480024 42 H 2.718352 6.914619 8.294016 10.217176 8.813609 43 H 3.393095 5.857556 7.480493 9.613710 8.997316 41 42 43 41 H 0.000000 42 H 6.461503 0.000000 43 H 6.643134 1.781815 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): 0.3450231 0.0570252 0.0542936 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 2809.4521037157 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-23567.chk" B after Tr= -0.000008 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2154. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1727 552. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2154. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3008 936. Error on total polarization charges = 0.00968 SCF Done: E(RM06L) = -1754.61722688 A.U. after 5 cycles NFock= 5 Conv=0.14D-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 -0.000001561 0.000000168 0.000000415 2 9 0.000001984 -0.000000042 -0.000000745 3 9 0.000002086 -0.000000759 -0.000000306 4 8 -0.000000193 -0.000000570 0.000000509 5 1 -0.000000270 -0.000000071 0.000000176 6 7 0.000001230 -0.000002460 0.000001291 7 7 0.000002246 -0.000002192 0.000000861 8 7 0.000000812 -0.000001975 0.000000933 9 7 -0.000000611 0.000000563 -0.000000184 10 7 -0.000002531 0.000002868 -0.000001049 11 6 0.000001629 -0.000002493 0.000000990 12 6 0.000000764 -0.000002132 0.000001265 13 6 0.000000633 -0.000001501 0.000000774 14 6 0.000000465 -0.000000634 0.000000255 15 6 0.000001308 -0.000000431 -0.000000182 16 6 0.000001307 -0.000000276 -0.000000250 17 6 0.000002015 -0.000000193 -0.000000617 18 6 0.000002784 -0.000000222 -0.000000903 19 6 0.000002812 -0.000000383 -0.000000747 20 6 0.000002028 -0.000000533 -0.000000364 21 6 0.000000308 -0.000000207 0.000000010 22 6 -0.000000454 0.000000179 0.000000086 23 6 -0.000001906 0.000000675 0.000000280 24 6 -0.000001475 0.000000844 -0.000000053 25 6 -0.000001678 0.000001284 -0.000000271 26 6 -0.000002529 0.000001531 -0.000000119 27 6 -0.000002756 0.000001948 -0.000000310 28 6 -0.000002117 0.000002095 -0.000000675 29 6 -0.000001259 0.000001848 -0.000000807 30 6 -0.000001037 0.000001431 -0.000000613 31 6 -0.000002347 0.000002525 -0.000000871 32 1 0.000002510 -0.000002792 0.000001003 33 1 -0.000000058 -0.000001945 0.000001373 34 1 0.000000717 -0.000000270 -0.000000086 35 1 0.000003318 -0.000000075 -0.000001189 36 1 0.000000812 -0.000000142 -0.000000203 37 1 -0.000002665 0.000000833 0.000000419 38 1 -0.000003029 0.000001412 0.000000149 39 1 -0.000003415 0.000002142 -0.000000213 40 1 -0.000000770 0.000001968 -0.000001080 41 1 -0.000000383 0.000001236 -0.000000714 42 1 0.000001161 -0.000001610 0.000000693 43 1 0.000000115 -0.000001640 0.000001068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003415 RMS 0.000001405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000025 Search for a local minimum. Step number 34 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 34 DE= 9.09D-12 DEPred=-2.62D-12 R=-3.48D+00 Trust test=-3.48D+00 RLast= 2.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00243 0.00570 0.00667 0.00954 0.01143 Eigenvalues --- 0.01248 0.01522 0.01582 0.01667 0.01799 Eigenvalues --- 0.01804 0.01829 0.01979 0.02041 0.02047 Eigenvalues --- 0.02063 0.02120 0.02127 0.02136 0.02170 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02247 Eigenvalues --- 0.02275 0.02286 0.02383 0.02440 0.02455 Eigenvalues --- 0.02466 0.02996 0.03587 0.04608 0.05306 Eigenvalues --- 0.05528 0.05925 0.06583 0.07099 0.07537 Eigenvalues --- 0.08494 0.08555 0.09215 0.12677 0.13380 Eigenvalues --- 0.15205 0.15424 0.15864 0.15982 0.15999 Eigenvalues --- 0.16002 0.16005 0.16033 0.16054 0.16159 Eigenvalues --- 0.16450 0.17487 0.20341 0.21435 0.22119 Eigenvalues --- 0.22935 0.23157 0.23370 0.23633 0.23916 Eigenvalues --- 0.24042 0.24212 0.24639 0.24943 0.24969 Eigenvalues --- 0.25046 0.25140 0.25890 0.26091 0.26267 Eigenvalues --- 0.26734 0.30665 0.32203 0.33807 0.34069 Eigenvalues --- 0.34272 0.34643 0.34855 0.35028 0.35107 Eigenvalues --- 0.35146 0.35185 0.35283 0.35485 0.35672 Eigenvalues --- 0.35844 0.36342 0.36822 0.37816 0.39651 Eigenvalues --- 0.40482 0.41400 0.41632 0.41826 0.42319 Eigenvalues --- 0.43347 0.43845 0.44394 0.45090 0.45406 Eigenvalues --- 0.45873 0.46518 0.46669 0.46845 0.48878 Eigenvalues --- 0.49035 0.50913 0.51194 0.51501 0.52189 Eigenvalues --- 0.53105 0.54147 0.54614 0.55026 0.56116 Eigenvalues --- 0.59043 0.65740 1.22456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.42881919D-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= 2.42819148D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000251 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 3.37611 -0.00000 0.00000 -0.00000 -0.00000 3.37611 R2 3.19210 -0.00000 0.00000 -0.00000 -0.00000 3.19210 R3 2.55260 0.00000 0.00000 0.00000 0.00000 2.55260 R4 2.59534 -0.00000 0.00000 -0.00000 -0.00000 2.59534 R5 1.82744 -0.00000 0.00000 -0.00000 -0.00000 1.82744 R6 2.67661 -0.00000 0.00000 -0.00000 -0.00000 2.67661 R7 2.57146 0.00000 0.00000 0.00000 0.00000 2.57146 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.57349 0.00000 0.00000 0.00000 0.00000 2.57349 R10 2.50387 -0.00000 0.00000 -0.00000 -0.00000 2.50387 R11 2.55155 0.00000 0.00000 0.00000 0.00000 2.55155 R12 2.72704 0.00000 0.00000 0.00000 0.00000 2.72704 R13 2.54021 -0.00000 0.00000 -0.00000 -0.00000 2.54021 R14 2.53741 0.00000 0.00000 0.00000 0.00000 2.53741 R15 2.20883 -0.00000 0.00000 0.00000 0.00000 2.20883 R16 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R17 2.04128 0.00000 0.00000 -0.00000 -0.00000 2.04128 R18 2.93074 0.00000 0.00000 0.00000 0.00000 2.93074 R19 2.05664 -0.00000 0.00000 -0.00000 -0.00000 2.05664 R20 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R21 2.94909 0.00000 0.00000 0.00000 0.00000 2.94909 R22 2.79108 -0.00000 0.00000 -0.00000 -0.00000 2.79108 R23 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R24 2.63511 -0.00000 0.00000 -0.00000 -0.00000 2.63511 R25 2.62340 0.00000 0.00000 0.00000 0.00000 2.62340 R26 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R27 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R28 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R29 2.05819 0.00000 0.00000 0.00000 0.00000 2.05819 R30 2.58760 -0.00000 0.00000 -0.00000 -0.00000 2.58760 R31 2.60796 -0.00000 0.00000 0.00000 0.00000 2.60796 R32 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R33 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R34 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R35 2.76899 0.00000 0.00000 0.00000 0.00000 2.76899 R36 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R37 2.65206 -0.00000 0.00000 0.00000 0.00000 2.65206 R38 2.61657 0.00000 0.00000 0.00000 0.00000 2.61657 R39 2.05044 0.00000 0.00000 -0.00000 -0.00000 2.05044 R40 2.65208 -0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R42 2.65335 -0.00000 0.00000 0.00000 0.00000 2.65335 R43 2.69217 0.00000 0.00000 -0.00000 -0.00000 2.69217 R44 2.61507 0.00000 0.00000 -0.00000 -0.00000 2.61507 R45 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.54884 0.00000 0.00000 -0.00000 -0.00000 1.54884 A2 1.89608 -0.00000 0.00000 -0.00000 -0.00000 1.89608 A3 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A4 1.77504 0.00000 0.00000 -0.00000 -0.00000 1.77504 A5 1.91580 0.00000 0.00000 0.00000 0.00000 1.91580 A6 2.10579 -0.00000 0.00000 -0.00000 -0.00000 2.10579 A7 2.25385 0.00000 0.00000 0.00000 0.00000 2.25385 A8 1.95273 -0.00000 0.00000 0.00000 0.00000 1.95273 A9 2.02160 -0.00000 0.00000 0.00000 0.00000 2.02160 A10 2.14702 0.00000 0.00000 -0.00000 -0.00000 2.14702 A11 2.11452 -0.00000 0.00000 -0.00000 -0.00000 2.11452 A12 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A13 2.21871 0.00000 0.00000 0.00000 0.00000 2.21871 A14 2.13494 0.00000 0.00000 0.00000 0.00000 2.13494 A15 1.94375 0.00000 0.00000 0.00000 0.00000 1.94375 A16 1.88171 -0.00000 0.00000 -0.00000 -0.00000 1.88171 A17 1.91145 -0.00000 0.00000 -0.00000 -0.00000 1.91145 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.88666 -0.00000 0.00000 0.00000 0.00000 1.88666 A20 1.91214 0.00000 0.00000 -0.00000 -0.00000 1.91214 A21 1.81921 -0.00000 0.00000 -0.00000 -0.00000 1.81921 A22 1.94300 0.00000 0.00000 0.00000 0.00000 1.94300 A23 1.95895 -0.00000 0.00000 -0.00000 -0.00000 1.95895 A24 1.89902 0.00000 0.00000 0.00000 0.00000 1.89902 A25 1.93123 -0.00000 0.00000 -0.00000 -0.00000 1.93123 A26 1.91023 0.00000 0.00000 0.00000 0.00000 1.91023 A27 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A28 2.12179 0.00000 0.00000 0.00000 0.00000 2.12179 A29 2.06522 -0.00000 0.00000 -0.00000 -0.00000 2.06522 A30 2.07759 0.00000 0.00000 0.00000 0.00000 2.07759 A31 2.12486 -0.00000 0.00000 -0.00000 -0.00000 2.12486 A32 2.07938 -0.00000 0.00000 -0.00000 -0.00000 2.07938 A33 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 A34 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A35 2.12896 -0.00000 0.00000 -0.00000 -0.00000 2.12896 A36 2.06270 -0.00000 0.00000 -0.00000 -0.00000 2.06270 A37 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A38 2.14955 0.00000 0.00000 0.00000 0.00000 2.14955 A39 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A40 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 A41 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A42 2.12979 0.00000 0.00000 -0.00000 -0.00000 2.12979 A43 2.23316 -0.00000 0.00000 -0.00000 -0.00000 2.23316 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.00699 0.00000 0.00000 0.00000 0.00000 2.00699 A46 1.96746 0.00000 0.00000 0.00000 0.00000 1.96746 A47 2.18601 -0.00000 0.00000 -0.00000 -0.00000 2.18601 A48 2.12825 0.00000 0.00000 0.00000 0.00000 2.12826 A49 1.95263 -0.00000 0.00000 0.00000 0.00000 1.95263 A50 2.09828 -0.00000 0.00000 -0.00000 -0.00000 2.09828 A51 2.23223 0.00000 0.00000 0.00000 0.00000 2.23223 A52 2.00294 -0.00000 0.00000 -0.00000 -0.00000 2.00294 A53 2.09902 0.00000 0.00000 -0.00000 -0.00000 2.09902 A54 2.18122 0.00000 0.00000 0.00000 0.00000 2.18122 A55 2.11979 0.00000 0.00000 0.00000 0.00000 2.11979 A56 2.08574 0.00000 0.00000 -0.00000 -0.00000 2.08574 A57 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A58 2.10708 0.00000 0.00000 0.00000 0.00000 2.10708 A59 2.10372 -0.00000 0.00000 0.00000 0.00000 2.10372 A60 2.07238 -0.00000 0.00000 -0.00000 -0.00000 2.07238 A61 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A62 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A63 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A64 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A65 2.09395 -0.00000 0.00000 0.00000 0.00000 2.09395 A66 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A67 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A68 2.09112 -0.00000 0.00000 0.00000 0.00000 2.09112 A69 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A70 2.10737 0.00000 0.00000 0.00000 0.00000 2.10737 A71 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A72 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A74 3.14176 0.00000 0.00000 0.00000 0.00000 3.14176 D1 -0.01462 -0.00000 0.00000 -0.00000 -0.00000 -0.01462 D2 3.06957 -0.00000 0.00000 -0.00000 -0.00000 3.06957 D3 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D4 3.13752 0.00000 0.00000 0.00000 0.00000 3.13752 D5 -2.98219 -0.00000 0.00000 -0.00000 -0.00000 -2.98219 D6 -0.93784 0.00000 0.00000 -0.00000 -0.00000 -0.93784 D7 1.21029 -0.00000 0.00000 -0.00000 -0.00000 1.21029 D8 0.00321 0.00000 0.00000 0.00000 0.00000 0.00322 D9 3.13440 -0.00000 0.00000 -0.00000 -0.00000 3.13440 D10 -0.01172 0.00000 0.00000 0.00000 0.00000 -0.01172 D11 3.13375 -0.00000 0.00000 -0.00000 -0.00000 3.13375 D12 -0.01328 0.00000 0.00000 0.00000 0.00000 -0.01328 D13 -3.03318 0.00000 0.00000 0.00000 0.00000 -3.03318 D14 0.00624 -0.00000 0.00000 -0.00000 -0.00000 0.00624 D15 -3.12516 -0.00000 0.00000 -0.00000 -0.00000 -3.12516 D16 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D17 -3.12862 -0.00000 0.00000 -0.00000 -0.00000 -3.12862 D18 3.02318 -0.00000 0.00000 -0.00000 -0.00000 3.02318 D19 -0.12207 -0.00000 0.00000 0.00000 0.00000 -0.12207 D20 1.72648 0.00000 0.00000 0.00000 0.00000 1.72648 D21 -0.39145 0.00000 0.00000 0.00000 0.00000 -0.39145 D22 -2.47084 0.00000 0.00000 0.00000 0.00000 -2.47084 D23 -1.26729 -0.00000 0.00000 -0.00000 -0.00000 -1.26729 D24 2.89796 -0.00000 0.00000 -0.00000 -0.00000 2.89796 D25 0.81857 -0.00000 0.00000 -0.00000 -0.00000 0.81857 D26 0.02002 0.00000 0.00000 0.00000 0.00000 0.02002 D27 -3.06634 0.00000 0.00000 0.00000 0.00000 -3.06634 D28 -0.01623 0.00000 0.00000 0.00000 0.00000 -0.01623 D29 3.13139 -0.00000 0.00000 -0.00000 -0.00000 3.13139 D30 1.18762 0.00000 0.00000 0.00000 0.00000 1.18763 D31 -0.88694 0.00000 0.00000 0.00000 0.00000 -0.88694 D32 -2.98623 -0.00000 0.00000 0.00000 0.00000 -2.98623 D33 -3.00492 0.00000 0.00000 0.00000 0.00000 -3.00492 D34 1.20370 0.00000 0.00000 0.00000 0.00000 1.20370 D35 -0.89559 0.00000 0.00000 0.00000 0.00000 -0.89559 D36 -0.91291 0.00000 0.00000 0.00000 0.00000 -0.91290 D37 -2.98747 0.00000 0.00000 0.00000 0.00000 -2.98747 D38 1.19643 -0.00000 0.00000 0.00000 0.00000 1.19643 D39 -0.08400 -0.00000 0.00000 -0.00000 -0.00000 -0.08400 D40 -3.10303 -0.00000 0.00000 -0.00000 -0.00000 -3.10303 D41 1.91120 -0.00000 0.00000 -0.00000 -0.00000 1.91120 D42 -1.10783 -0.00000 0.00000 -0.00000 -0.00000 -1.10783 D43 -2.25977 0.00000 0.00000 -0.00000 -0.00000 -2.25977 D44 1.00439 0.00000 0.00000 -0.00000 -0.00000 1.00439 D45 0.20843 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0.00000 -0.00000 -0.00000 -3.12012 D64 0.05964 0.00000 0.00000 0.00000 0.00000 0.05964 D65 0.06019 -0.00000 0.00000 -0.00000 -0.00000 0.06019 D66 -3.04324 -0.00000 0.00000 -0.00000 -0.00000 -3.04324 D67 -0.02942 0.00000 0.00000 -0.00000 -0.00000 -0.02942 D68 3.07215 -0.00000 0.00000 -0.00000 -0.00000 3.07215 D69 3.05373 -0.00000 0.00000 -0.00000 -0.00000 3.05373 D70 -0.02441 0.00000 0.00000 0.00000 0.00000 -0.02441 D71 0.03410 -0.00000 0.00000 -0.00000 -0.00000 0.03410 D72 3.11330 -0.00000 0.00000 -0.00000 -0.00000 3.11330 D73 -3.08250 -0.00000 0.00000 -0.00000 -0.00000 -3.08250 D74 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D75 0.00486 -0.00000 0.00000 -0.00000 -0.00000 0.00486 D76 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D77 -3.12641 -0.00000 0.00000 -0.00000 -0.00000 -3.12641 D78 0.00884 0.00000 0.00000 0.00000 0.00000 0.00884 D79 -3.08542 0.00000 0.00000 -0.00000 -0.00000 -3.08543 D80 0.05321 0.00000 0.00000 -0.00000 -0.00000 0.05320 D81 0.06284 -0.00000 0.00000 -0.00000 -0.00000 0.06284 D82 -3.08172 -0.00000 0.00000 -0.00000 -0.00000 -3.08172 D83 3.14029 -0.00000 0.00000 -0.00000 -0.00000 3.14029 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 -3.13428 -0.00000 0.00000 -0.00000 -0.00000 -3.13428 D87 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D88 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 D89 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D90 3.14022 -0.00000 0.00000 0.00000 0.00000 3.14022 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D93 3.13538 0.00000 0.00000 0.00000 0.00000 3.13538 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D96 -3.14049 0.00000 0.00000 -0.00000 -0.00000 -3.14049 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 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D100 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D101 3.14040 0.00000 0.00000 0.00000 0.00000 3.14040 D102 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D103 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 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 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.921870D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175959 5.357287 7.775221 2 9 0 0.039406 7.367732 1.070631 3 9 0 2.829272 10.167660 4.825036 4 8 0 2.569315 5.935557 5.052301 5 1 0 1.619741 5.752632 5.048035 6 7 0 4.945932 6.168573 1.651672 7 7 0 4.798792 8.215014 2.635927 8 7 0 4.641411 7.222429 3.554947 9 7 0 1.773142 7.738234 8.786738 10 7 0 0.082700 9.097375 16.079639 11 6 0 4.981366 7.522589 1.521113 12 6 0 4.720373 6.019794 2.946239 13 6 0 4.279763 7.531727 4.917314 14 6 0 2.760206 7.335114 5.157145 15 6 0 1.972728 8.099985 4.047958 16 6 0 1.291156 7.382839 3.062872 17 6 0 0.697461 8.074007 2.015477 18 6 0 0.724655 9.467919 1.939755 19 6 0 1.427006 10.159637 2.905720 20 6 0 2.046299 9.487050 3.925075 21 6 0 2.370740 7.854589 6.483764 22 6 0 2.086705 7.135439 7.626892 23 6 0 1.806373 5.512884 9.416121 24 6 0 1.626386 6.854086 9.786585 25 6 0 1.295658 7.315178 11.137539 26 6 0 1.202045 6.420518 12.213954 27 6 0 0.890005 6.872949 13.484833 28 6 0 0.665100 8.241127 13.701847 29 6 0 0.757446 9.145120 12.631452 30 6 0 1.070084 8.681431 11.365650 31 6 0 0.345097 8.711460 15.007977 32 1 0 5.156253 8.019076 0.576461 33 1 0 4.611182 5.090758 3.486423 34 1 0 1.257476 6.300169 3.066620 35 1 0 0.163146 9.958257 1.145701 36 1 0 2.317800 8.932536 6.595339 37 1 0 1.725756 4.634262 10.041732 38 1 0 1.378349 5.360113 12.066347 39 1 0 0.820462 6.176377 14.312936 40 1 0 0.583394 10.202043 12.801721 41 1 0 1.144028 9.372112 10.532927 42 1 0 4.565397 8.563792 5.111504 43 1 0 4.819433 6.868567 5.597860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318352 0.000000 3 F 5.680677 5.451469 0.000000 4 O 2.811301 4.930037 4.246166 0.000000 5 H 2.811266 4.574467 4.583139 0.967042 0.000000 6 N 6.769696 5.084249 5.526589 4.155344 4.771984 7 N 6.438803 5.081319 3.533276 4.000669 4.689131 8 N 5.231435 5.231768 3.683933 2.862113 3.676969 9 N 2.618078 7.917160 4.765774 4.222505 4.236041 10 N 9.345232 15.108404 11.634227 11.738080 11.629535 11 C 7.188373 4.964865 4.748033 4.561354 5.183864 12 C 5.498365 5.219798 4.930613 3.011585 3.755375 13 C 4.161948 5.727521 3.010081 2.343419 3.202808 14 C 3.332786 4.909523 2.852785 1.416401 1.953667 15 C 4.632082 3.624694 2.369134 2.459547 2.575814 16 C 5.204994 2.352899 3.636791 2.772389 2.589674 17 C 6.537673 1.350776 4.101418 4.159220 3.928841 18 C 7.283971 2.373969 3.639217 5.056510 4.926047 19 C 6.880082 3.617696 2.377013 4.873965 4.903912 20 C 5.647598 4.082522 1.373392 3.762617 3.922864 21 C 2.818211 5.913896 2.883042 2.402332 2.653966 22 C 1.786558 6.872406 4.194779 2.881171 2.963227 23 C 1.689189 8.729825 6.617502 4.450130 4.378640 24 C 2.566714 8.874131 6.086351 4.913884 4.864884 25 C 3.989167 10.145126 7.094809 6.368334 6.295128 26 C 4.667047 11.243781 8.443048 7.307112 7.209087 27 C 6.045708 12.453143 9.466148 8.649068 8.542083 28 C 6.761962 12.676827 9.337716 9.151849 9.054966 29 C 6.320035 11.718672 8.141141 8.427793 8.352290 30 C 5.016380 10.429551 6.934209 7.045984 6.985144 31 C 8.180177 14.005309 10.582246 10.572051 10.468038 32 H 8.233432 5.181755 5.299212 5.573728 6.135035 33 H 4.939143 5.649938 5.544549 2.708298 3.438812 34 H 4.889126 2.570479 4.529907 2.407652 2.087351 35 H 8.316902 2.594565 4.548581 6.101908 5.919219 36 H 3.767578 6.177547 2.218357 3.380253 3.604611 37 H 2.421265 9.528709 7.684410 5.224881 5.118496 38 H 4.364625 11.257401 8.812166 7.137673 7.033423 39 H 6.726812 13.318710 10.487416 9.427398 9.308963 40 H 7.160560 12.080882 8.286896 9.066437 8.999495 41 H 4.978820 9.735132 6.004412 6.624094 6.588701 42 H 4.804839 6.184158 2.380880 3.300828 4.072289 43 H 3.743370 6.602548 3.929633 2.496232 3.433023 6 7 8 9 10 6 N 0.000000 7 N 2.275594 0.000000 8 N 2.196771 1.361834 0.000000 9 N 7.964898 6.871270 5.988710 0.000000 10 N 15.504681 14.274224 13.459761 7.608631 0.000000 11 C 1.360757 1.324989 2.083782 7.945345 15.441099 12 C 1.322466 2.218430 1.350220 6.763921 14.264141 13 C 3.600887 2.437416 1.443086 4.615001 12.027639 14 C 4.292617 3.359553 2.473594 3.782954 11.383122 15 C 4.279309 3.161282 2.852198 4.756756 12.219997 16 C 4.101623 3.630194 3.389996 5.755106 13.184696 17 C 4.670389 4.150393 4.318553 6.864387 14.114740 18 C 5.365431 4.318915 4.795003 7.139490 14.159298 19 C 5.466632 3.901704 4.402396 6.369409 13.284867 20 C 4.958682 3.294875 3.464117 5.173851 12.318319 21 C 5.729169 4.564120 3.759460 2.382089 9.942860 22 C 6.694271 5.781923 4.807788 1.344219 8.905850 23 C 8.400800 7.888416 6.731519 2.312879 7.760290 24 C 8.812839 7.940289 6.932486 1.342739 6.856956 25 C 10.228435 9.238997 8.288447 2.435823 5.391831 26 C 11.209013 10.387271 9.351508 3.715957 4.833427 27 C 12.528783 11.609415 10.620632 4.858060 3.511813 28 C 12.954834 11.812818 10.945701 5.063493 2.593501 29 C 12.122657 10.821649 10.058074 4.218151 3.513909 30 C 10.756302 9.504150 8.711495 2.834555 4.834214 31 C 14.353566 13.158628 12.322638 6.456803 1.168863 32 H 2.150506 2.099421 3.125874 8.884422 16.347850 33 H 2.154079 3.243380 2.132986 6.569393 13.969582 34 H 3.952734 4.048833 3.541193 5.920615 13.362003 35 H 6.123132 5.171933 5.774434 8.118253 14.958947 36 H 6.243910 4.727272 4.191374 2.554455 9.745501 37 H 9.116839 8.781303 7.568225 3.348417 7.686048 38 H 11.038420 10.429894 9.303747 4.070277 5.634922 39 H 13.316425 12.503427 11.464214 5.821157 3.492530 40 H 12.634247 11.183078 10.528457 4.858595 3.495101 41 H 10.178106 8.778314 8.095988 2.472756 5.654017 42 H 4.225200 2.510896 2.056186 4.688878 11.860829 43 H 4.009788 3.253674 2.080962 4.495014 11.716310 11 12 13 14 15 11 C 0.000000 12 C 2.087461 0.000000 13 C 3.467926 2.522938 0.000000 14 C 4.264906 3.234259 1.550880 0.000000 15 C 3.971175 3.618084 2.530041 1.560591 0.000000 16 C 4.001774 3.692021 3.520353 2.558586 1.396149 17 C 4.347448 4.611934 4.641941 3.830269 2.399575 18 C 4.698846 5.372927 5.025285 4.363935 2.805967 19 C 4.637309 5.290200 4.369284 3.850229 2.417578 20 C 4.272325 4.486720 3.129886 2.580404 1.394439 21 C 5.617250 4.626157 2.490456 1.476975 2.480279 22 C 6.768270 5.485379 3.508327 2.567708 3.708384 23 C 8.743606 7.113911 5.516580 4.729609 5.961371 24 C 8.945435 7.553749 5.586538 4.790475 5.882521 25 C 10.300636 8.972407 6.902389 6.157143 7.164950 26 C 11.394502 9.921177 7.996755 7.284429 8.372458 27 C 12.660642 11.245513 9.237253 8.547610 9.577710 28 C 12.942825 11.707376 9.525600 8.844335 9.743068 29 C 11.996405 10.921346 8.632363 7.946851 8.731872 30 C 10.656263 9.554863 7.294169 6.573782 7.396044 31 C 14.310971 13.110059 10.894717 10.235525 11.097076 32 H 1.081412 3.130969 4.455193 5.214548 4.710910 33 H 3.148536 1.080198 2.848792 3.354781 4.041313 34 H 4.213106 3.476314 3.751802 2.774816 2.171163 35 H 5.411899 6.286632 6.087663 5.451356 3.892410 36 H 5.901720 5.250939 2.937232 2.194511 2.702104 37 H 9.567778 7.825181 6.417002 5.676608 6.928027 38 H 11.351651 9.735536 8.015159 7.317597 8.494395 39 H 13.518733 12.018137 10.103537 9.430471 10.507034 40 H 12.400554 11.477644 9.108106 8.449694 9.109185 41 H 9.967883 9.032504 6.689915 5.971635 6.660321 42 H 3.761388 3.344296 1.088327 2.184135 2.840454 43 H 4.132050 2.785915 1.092780 2.156922 3.467322 16 17 18 19 20 16 C 0.000000 17 C 1.388245 0.000000 18 C 2.435134 1.396232 0.000000 19 C 2.784557 2.382147 1.380167 0.000000 20 C 2.396109 2.731780 2.385080 1.369300 0.000000 21 C 3.618086 4.776359 5.095140 4.359620 3.052389 22 C 4.639437 5.856526 6.295965 5.645392 4.385790 23 C 6.642737 7.909398 8.526927 8.007594 6.782562 24 C 6.752797 7.920936 8.319735 7.636277 6.439419 25 C 8.074951 9.173096 9.463592 8.710399 7.569684 26 C 9.201973 10.343963 10.727242 10.033686 8.878170 27 C 10.442135 11.533679 11.834274 11.090912 9.977951 28 C 10.691884 11.687610 11.826047 10.991703 9.952150 29 C 9.744137 10.670043 10.696619 9.801399 8.807897 30 C 8.406624 9.377290 9.464956 8.595517 7.547461 31 C 12.055944 13.012900 13.095600 12.236518 11.239499 32 H 4.639613 4.685575 4.857652 4.890269 4.799998 33 H 4.056550 5.136211 6.054487 6.014127 5.108661 34 H 1.083201 2.136591 3.404169 3.866539 3.393435 35 H 3.403047 2.142989 1.089149 2.176135 3.390166 36 H 3.991726 4.933326 4.949668 3.989057 2.740713 37 H 7.513191 8.792611 9.487280 9.030044 7.814460 38 H 9.228303 10.433064 10.947568 10.341899 9.151943 39 H 11.324356 12.443618 12.803868 12.097886 10.971366 40 H 10.163366 10.994754 10.887663 9.931984 9.024751 41 H 7.731790 8.627367 8.603933 7.672976 6.670158 42 H 4.038835 4.978575 5.062483 4.154721 2.933577 43 H 4.374857 5.592604 6.074996 5.439424 4.164725 21 22 23 24 25 21 C 0.000000 22 C 1.380070 0.000000 23 C 3.794840 2.431586 0.000000 24 C 3.530396 2.226056 1.403019 0.000000 25 C 4.806703 3.603152 2.544086 1.465286 0.000000 26 C 6.021419 4.725979 3.002812 2.502033 1.402800 27 C 7.222961 5.984686 4.386790 3.770896 2.422790 28 C 7.426933 6.336291 5.207040 4.263476 2.798332 29 C 6.485542 5.554401 4.963038 3.754619 2.422837 30 C 5.119393 4.171561 3.792423 2.478328 1.403412 31 C 8.803390 7.745803 6.605685 5.688100 4.222968 32 H 6.533174 7.740253 9.779687 9.931945 11.266589 33 H 4.652138 5.262812 6.573162 7.190992 8.630198 34 H 3.915667 4.709711 6.421625 6.752839 8.134582 35 H 6.147667 7.326269 9.532124 9.297409 10.397369 36 H 1.084999 2.084962 4.462330 3.870666 4.928712 37 H 4.842070 3.495371 1.081602 2.236647 2.927983 38 H 6.194552 4.833457 2.688910 2.736931 2.166056 39 H 8.155715 6.872143 5.038952 4.647221 3.406732 40 H 6.972928 6.200230 5.911529 4.624683 3.407464 41 H 4.494822 3.786343 4.071806 2.670235 2.149308 42 H 2.683763 3.809368 5.953989 5.780767 6.968740 43 H 2.784450 3.414088 5.049309 5.266989 6.580615 26 27 28 29 30 26 C 0.000000 27 C 1.384628 0.000000 28 C 2.411794 1.403421 0.000000 29 C 2.792030 2.430760 1.404093 0.000000 30 C 2.418421 2.791769 2.411575 1.383837 0.000000 31 C 3.713400 2.448880 1.424637 2.450707 3.713900 32 H 12.394450 13.643333 13.874275 12.881781 11.556041 33 H 9.463629 10.816264 11.395230 10.720107 9.354920 34 H 9.148293 10.440415 10.827108 9.991486 8.635938 35 H 11.666239 12.739766 12.682953 11.529825 10.339255 36 H 6.254917 7.331141 7.328841 6.238153 4.937177 37 H 2.860687 4.191079 5.246990 5.290757 4.308391 38 H 1.085048 2.130553 3.388780 3.877002 3.408394 39 H 2.147309 1.084344 2.158880 3.412447 3.876093 40 H 3.876613 3.412260 2.159188 1.084606 2.147423 41 H 3.397223 3.876093 3.398610 2.145874 1.084406 42 H 8.145586 9.299468 9.439832 8.449145 7.165570 43 H 7.553737 8.811627 9.209615 8.435274 7.114176 31 32 33 34 35 31 C 0.000000 32 H 15.228108 0.000000 33 H 12.808402 4.164136 0.000000 34 H 12.216495 4.935180 3.589742 0.000000 35 H 13.919422 5.386611 6.996895 4.274237 0.000000 36 H 8.643663 6.717002 5.448322 4.528300 5.949218 37 H 6.572165 10.621517 7.176779 7.186565 10.484562 38 H 4.577371 12.383865 9.172723 9.049496 11.911345 39 H 2.671273 14.521893 11.522218 11.255484 13.715347 40 H 2.673236 13.233796 11.363234 10.509576 11.666141 41 H 4.593563 10.819421 8.944516 8.074370 9.456517 42 H 10.759783 4.605696 3.834703 4.499764 6.087030 43 H 10.581410 5.162516 2.768057 4.406562 7.144853 36 37 38 39 40 36 H 0.000000 37 H 5.541056 0.000000 38 H 6.601265 2.178673 0.000000 39 H 8.330650 4.630427 2.454524 0.000000 40 H 6.568028 6.318442 4.961553 4.306502 0.000000 41 H 4.132260 4.798635 4.301444 4.960432 2.480024 42 H 2.718351 6.914616 8.294014 10.217174 8.813606 43 H 3.393096 5.857555 7.480495 9.613711 8.997316 41 42 43 41 H 0.000000 42 H 6.461500 0.000000 43 H 6.643134 1.781815 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): 0.3450232 0.0570252 0.0542936 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 2809.4520988310 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-23567.chk" B after Tr= 0.000002 -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 3.55D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1727 552. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3231 1111. Error on total polarization charges = 0.00968 SCF Done: E(RM06L) = -1754.61722688 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 -0.000001404 0.000000170 0.000000527 2 9 0.000002001 -0.000000028 -0.000000720 3 9 0.000002094 -0.000000760 -0.000000240 4 8 -0.000000164 -0.000000583 0.000000428 5 1 -0.000000310 -0.000000077 0.000000142 6 7 0.000001082 -0.000002478 0.000001264 7 7 0.000001498 -0.000002216 0.000000777 8 7 0.000001244 -0.000001949 0.000001014 9 7 -0.000000602 0.000000573 -0.000000099 10 7 -0.000002533 0.000002869 -0.000001043 11 6 0.000002211 -0.000002524 0.000001083 12 6 0.000000465 -0.000002071 0.000001218 13 6 0.000000720 -0.000001481 0.000000786 14 6 0.000000530 -0.000000682 0.000000222 15 6 0.000001312 -0.000000474 -0.000000137 16 6 0.000001272 -0.000000301 -0.000000286 17 6 0.000002027 -0.000000185 -0.000000629 18 6 0.000002755 -0.000000272 -0.000000895 19 6 0.000002773 -0.000000298 -0.000000785 20 6 0.000002131 -0.000000552 -0.000000403 21 6 0.000000295 -0.000000175 0.000000020 22 6 -0.000000546 0.000000134 0.000000041 23 6 -0.000002067 0.000000697 0.000000222 24 6 -0.000001375 0.000000808 -0.000000032 25 6 -0.000001661 0.000001261 -0.000000281 26 6 -0.000002529 0.000001550 -0.000000140 27 6 -0.000002749 0.000001942 -0.000000338 28 6 -0.000002118 0.000002101 -0.000000666 29 6 -0.000001260 0.000001844 -0.000000811 30 6 -0.000001042 0.000001415 -0.000000607 31 6 -0.000002344 0.000002525 -0.000000880 32 1 0.000002523 -0.000002790 0.000000989 33 1 -0.000000063 -0.000001950 0.000001374 34 1 0.000000719 -0.000000285 -0.000000076 35 1 0.000003321 -0.000000070 -0.000001188 36 1 0.000000816 -0.000000113 -0.000000201 37 1 -0.000002674 0.000000866 0.000000395 38 1 -0.000003029 0.000001418 0.000000153 39 1 -0.000003415 0.000002138 -0.000000205 40 1 -0.000000772 0.000001975 -0.000001078 41 1 -0.000000382 0.000001243 -0.000000718 42 1 0.000001158 -0.000001575 0.000000677 43 1 0.000000088 -0.000001641 0.000001128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003415 RMS 0.000001405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000027 Search for a local minimum. Step number 35 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 35 DE= 9.09D-12 DEPred=-1.92D-12 R=-4.73D+00 Trust test=-4.73D+00 RLast= 1.42D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00243 0.00563 0.00675 0.00955 0.01141 Eigenvalues --- 0.01245 0.01520 0.01582 0.01672 0.01799 Eigenvalues --- 0.01805 0.01829 0.01979 0.02041 0.02047 Eigenvalues --- 0.02063 0.02120 0.02127 0.02136 0.02170 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02247 Eigenvalues --- 0.02274 0.02287 0.02383 0.02440 0.02455 Eigenvalues --- 0.02465 0.02971 0.03603 0.04611 0.05307 Eigenvalues --- 0.05528 0.05932 0.06583 0.07105 0.07536 Eigenvalues --- 0.08495 0.08555 0.09205 0.12676 0.13366 Eigenvalues --- 0.15205 0.15424 0.15864 0.15982 0.15999 Eigenvalues --- 0.16002 0.16005 0.16033 0.16054 0.16159 Eigenvalues --- 0.16455 0.17489 0.20340 0.21431 0.22119 Eigenvalues --- 0.22927 0.23146 0.23382 0.23632 0.23916 Eigenvalues --- 0.24042 0.24217 0.24640 0.24943 0.24970 Eigenvalues --- 0.25046 0.25140 0.25892 0.26092 0.26271 Eigenvalues --- 0.26752 0.30718 0.32198 0.33817 0.34071 Eigenvalues --- 0.34270 0.34649 0.34856 0.35029 0.35107 Eigenvalues --- 0.35145 0.35185 0.35284 0.35486 0.35673 Eigenvalues --- 0.35841 0.36353 0.36853 0.37819 0.39659 Eigenvalues --- 0.40460 0.41391 0.41635 0.41834 0.42319 Eigenvalues --- 0.43337 0.43881 0.44382 0.45107 0.45408 Eigenvalues --- 0.45877 0.46518 0.46670 0.46841 0.48878 Eigenvalues --- 0.49032 0.50924 0.51199 0.51543 0.52229 Eigenvalues --- 0.53107 0.54143 0.54621 0.55038 0.56124 Eigenvalues --- 0.59044 0.65763 1.22452 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.50188096D-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= 2.42702953D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000207 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 3.37611 -0.00000 0.00000 -0.00000 -0.00000 3.37611 R2 3.19210 -0.00000 0.00000 -0.00000 -0.00000 3.19210 R3 2.55260 -0.00000 0.00000 0.00000 0.00000 2.55260 R4 2.59534 0.00000 0.00000 0.00000 0.00000 2.59534 R5 1.82744 0.00000 0.00000 0.00000 0.00000 1.82744 R6 2.67661 0.00000 0.00000 -0.00000 -0.00000 2.67661 R7 2.57146 -0.00000 0.00000 -0.00000 -0.00000 2.57146 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.57349 -0.00000 0.00000 -0.00000 -0.00000 2.57349 R10 2.50387 0.00000 0.00000 0.00000 0.00000 2.50387 R11 2.55155 -0.00000 0.00000 -0.00000 -0.00000 2.55155 R12 2.72704 -0.00000 0.00000 -0.00000 -0.00000 2.72704 R13 2.54021 0.00000 0.00000 0.00000 0.00000 2.54021 R14 2.53741 -0.00000 0.00000 -0.00000 -0.00000 2.53741 R15 2.20883 0.00000 0.00000 0.00000 0.00000 2.20883 R16 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R17 2.04128 0.00000 0.00000 0.00000 0.00000 2.04128 R18 2.93074 -0.00000 0.00000 -0.00000 -0.00000 2.93074 R19 2.05664 0.00000 0.00000 0.00000 0.00000 2.05664 R20 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R21 2.94909 -0.00000 0.00000 -0.00000 -0.00000 2.94909 R22 2.79108 0.00000 0.00000 0.00000 0.00000 2.79108 R23 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R24 2.63511 0.00000 0.00000 0.00000 0.00000 2.63511 R25 2.62340 -0.00000 0.00000 -0.00000 -0.00000 2.62340 R26 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R27 2.63850 0.00000 0.00000 -0.00000 -0.00000 2.63850 R28 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R29 2.05819 0.00000 0.00000 0.00000 0.00000 2.05819 R30 2.58760 0.00000 0.00000 0.00000 0.00000 2.58760 R31 2.60796 0.00000 0.00000 0.00000 0.00000 2.60796 R32 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R33 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R34 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R35 2.76899 -0.00000 0.00000 -0.00000 -0.00000 2.76899 R36 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R37 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R38 2.61657 -0.00000 0.00000 -0.00000 -0.00000 2.61657 R39 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 R40 2.65208 -0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R42 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R43 2.69217 0.00000 0.00000 -0.00000 -0.00000 2.69217 R44 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R45 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.54884 -0.00000 0.00000 0.00000 0.00000 1.54884 A2 1.89608 -0.00000 0.00000 -0.00000 -0.00000 1.89608 A3 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A4 1.77504 0.00000 0.00000 0.00000 0.00000 1.77504 A5 1.91580 -0.00000 0.00000 -0.00000 -0.00000 1.91580 A6 2.10579 0.00000 0.00000 -0.00000 -0.00000 2.10579 A7 2.25385 -0.00000 0.00000 -0.00000 -0.00000 2.25385 A8 1.95273 -0.00000 0.00000 -0.00000 -0.00000 1.95273 A9 2.02160 -0.00000 0.00000 -0.00000 -0.00000 2.02160 A10 2.14702 -0.00000 0.00000 0.00000 0.00000 2.14702 A11 2.11452 0.00000 0.00000 0.00000 0.00000 2.11452 A12 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A13 2.21871 -0.00000 0.00000 -0.00000 -0.00000 2.21871 A14 2.13494 -0.00000 0.00000 0.00000 0.00000 2.13494 A15 1.94375 -0.00000 0.00000 -0.00000 -0.00000 1.94375 A16 1.88171 0.00000 0.00000 0.00000 0.00000 1.88171 A17 1.91145 0.00000 0.00000 0.00000 0.00000 1.91145 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.88666 0.00000 0.00000 -0.00000 -0.00000 1.88666 A20 1.91214 -0.00000 0.00000 0.00000 0.00000 1.91214 A21 1.81921 0.00000 0.00000 0.00000 0.00000 1.81921 A22 1.94300 -0.00000 0.00000 -0.00000 -0.00000 1.94300 A23 1.95895 0.00000 0.00000 0.00000 0.00000 1.95895 A24 1.89902 -0.00000 0.00000 -0.00000 -0.00000 1.89902 A25 1.93123 -0.00000 0.00000 -0.00000 -0.00000 1.93123 A26 1.91023 -0.00000 0.00000 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2.00699 -0.00000 0.00000 -0.00000 -0.00000 2.00699 A46 1.96746 -0.00000 0.00000 -0.00000 -0.00000 1.96746 A47 2.18601 0.00000 0.00000 0.00000 0.00000 2.18601 A48 2.12826 -0.00000 0.00000 -0.00000 -0.00000 2.12825 A49 1.95263 0.00000 0.00000 0.00000 0.00000 1.95263 A50 2.09828 -0.00000 0.00000 -0.00000 -0.00000 2.09828 A51 2.23223 -0.00000 0.00000 -0.00000 -0.00000 2.23223 A52 2.00294 0.00000 0.00000 -0.00000 -0.00000 2.00294 A53 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A54 2.18122 0.00000 0.00000 0.00000 0.00000 2.18122 A55 2.11979 0.00000 0.00000 0.00000 0.00000 2.11979 A56 2.08574 -0.00000 0.00000 -0.00000 -0.00000 2.08574 A57 2.07765 0.00000 0.00000 -0.00000 -0.00000 2.07765 A58 2.10708 0.00000 0.00000 0.00000 0.00000 2.10708 A59 2.10372 0.00000 0.00000 0.00000 0.00000 2.10372 A60 2.07238 -0.00000 0.00000 -0.00000 -0.00000 2.07238 A61 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A62 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A63 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A64 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A65 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A66 2.09572 0.00000 0.00000 -0.00000 -0.00000 2.09572 A67 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A68 2.09112 0.00000 0.00000 -0.00000 -0.00000 2.09112 A69 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A70 2.10737 0.00000 0.00000 0.00000 0.00000 2.10737 A71 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A72 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A74 3.14176 -0.00000 0.00000 0.00000 0.00000 3.14176 D1 -0.01462 0.00000 0.00000 0.00000 0.00000 -0.01462 D2 3.06957 0.00000 0.00000 0.00000 0.00000 3.06957 D3 0.00536 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D4 3.13752 -0.00000 0.00000 -0.00000 -0.00000 3.13752 D5 -2.98219 0.00000 0.00000 0.00000 0.00000 -2.98219 D6 -0.93784 -0.00000 0.00000 0.00000 0.00000 -0.93784 D7 1.21029 0.00000 0.00000 0.00000 0.00000 1.21029 D8 0.00322 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D9 3.13440 0.00000 0.00000 0.00000 0.00000 3.13440 D10 -0.01172 0.00000 0.00000 -0.00000 -0.00000 -0.01172 D11 3.13375 0.00000 0.00000 0.00000 0.00000 3.13375 D12 -0.01328 -0.00000 0.00000 -0.00000 -0.00000 -0.01328 D13 -3.03318 -0.00000 0.00000 -0.00000 -0.00000 -3.03318 D14 0.00624 0.00000 0.00000 0.00000 0.00000 0.00624 D15 -3.12516 0.00000 0.00000 0.00000 0.00000 -3.12516 D16 0.01663 0.00000 0.00000 0.00000 0.00000 0.01663 D17 -3.12862 0.00000 0.00000 0.00000 0.00000 -3.12862 D18 3.02318 0.00000 0.00000 0.00000 0.00000 3.02318 D19 -0.12207 0.00000 0.00000 -0.00000 -0.00000 -0.12207 D20 1.72648 -0.00000 0.00000 -0.00000 -0.00000 1.72648 D21 -0.39145 -0.00000 0.00000 -0.00000 -0.00000 -0.39145 D22 -2.47084 -0.00000 0.00000 -0.00000 -0.00000 -2.47084 D23 -1.26729 0.00000 0.00000 0.00000 0.00000 -1.26729 D24 2.89796 0.00000 0.00000 0.00000 0.00000 2.89796 D25 0.81857 0.00000 0.00000 0.00000 0.00000 0.81857 D26 0.02002 -0.00000 0.00000 -0.00000 -0.00000 0.02002 D27 -3.06634 -0.00000 0.00000 -0.00000 -0.00000 -3.06634 D28 -0.01623 -0.00000 0.00000 -0.00000 -0.00000 -0.01623 D29 3.13139 0.00000 0.00000 0.00000 0.00000 3.13139 D30 1.18763 -0.00000 0.00000 -0.00000 -0.00000 1.18762 D31 -0.88694 -0.00000 0.00000 -0.00000 -0.00000 -0.88694 D32 -2.98623 0.00000 0.00000 -0.00000 -0.00000 -2.98623 D33 -3.00492 -0.00000 0.00000 -0.00000 -0.00000 -3.00492 D34 1.20370 -0.00000 0.00000 -0.00000 -0.00000 1.20370 D35 -0.89559 0.00000 0.00000 -0.00000 -0.00000 -0.89559 D36 -0.91290 -0.00000 0.00000 -0.00000 -0.00000 -0.91291 D37 -2.98747 -0.00000 0.00000 -0.00000 -0.00000 -2.98747 D38 1.19643 0.00000 0.00000 -0.00000 -0.00000 1.19643 D39 -0.08400 0.00000 0.00000 0.00000 0.00000 -0.08400 D40 -3.10303 0.00000 0.00000 0.00000 0.00000 -3.10303 D41 1.91120 0.00000 0.00000 0.00000 0.00000 1.91120 D42 -1.10783 0.00000 0.00000 0.00000 0.00000 -1.10783 D43 -2.25977 -0.00000 0.00000 0.00000 0.00000 -2.25977 D44 1.00439 -0.00000 0.00000 0.00000 0.00000 1.00439 D45 0.20843 0.00000 0.00000 0.00000 0.00000 0.20843 D46 -2.95860 0.00000 0.00000 0.00000 0.00000 -2.95860 D47 -1.81572 -0.00000 0.00000 0.00000 0.00000 -1.81572 D48 1.30044 -0.00000 0.00000 0.00000 0.00000 1.30044 D49 2.37489 0.00000 0.00000 0.00000 0.00000 2.37489 D50 -0.79214 0.00000 0.00000 0.00000 0.00000 -0.79214 D51 -3.04056 0.00000 0.00000 0.00000 0.00000 -3.04056 D52 0.04455 0.00000 0.00000 -0.00000 -0.00000 0.04455 D53 -0.01759 -0.00000 0.00000 -0.00000 -0.00000 -0.01759 D54 3.06753 -0.00000 0.00000 -0.00000 -0.00000 3.06753 D55 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D56 3.06894 0.00000 0.00000 0.00000 0.00000 3.06894 D57 -3.03136 -0.00000 0.00000 -0.00000 -0.00000 -3.03136 D58 0.04824 0.00000 0.00000 0.00000 0.00000 0.04824 D59 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D60 -0.03639 -0.00000 0.00000 -0.00000 -0.00000 -0.03639 D61 0.05688 -0.00000 0.00000 0.00000 0.00000 0.05688 D62 -3.12299 -0.00000 0.00000 -0.00000 -0.00000 -3.12299 D63 -3.12012 0.00000 0.00000 0.00000 0.00000 -3.12012 D64 0.05964 -0.00000 0.00000 -0.00000 -0.00000 0.05964 D65 0.06019 0.00000 0.00000 0.00000 0.00000 0.06019 D66 -3.04324 0.00000 0.00000 0.00000 0.00000 -3.04324 D67 -0.02942 0.00000 0.00000 0.00000 0.00000 -0.02942 D68 3.07215 0.00000 0.00000 0.00000 0.00000 3.07215 D69 3.05373 0.00000 0.00000 0.00000 0.00000 3.05373 D70 -0.02441 -0.00000 0.00000 -0.00000 -0.00000 -0.02441 D71 0.03410 0.00000 0.00000 0.00000 0.00000 0.03410 D72 3.11330 0.00000 0.00000 0.00000 0.00000 3.11330 D73 -3.08250 0.00000 0.00000 0.00000 0.00000 -3.08250 D74 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D75 0.00486 0.00000 0.00000 0.00000 0.00000 0.00486 D76 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D77 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D78 0.00884 -0.00000 0.00000 -0.00000 -0.00000 0.00884 D79 -3.08543 -0.00000 0.00000 -0.00000 -0.00000 -3.08543 D80 0.05320 -0.00000 0.00000 -0.00000 -0.00000 0.05320 D81 0.06284 0.00000 0.00000 0.00000 0.00000 0.06284 D82 -3.08172 0.00000 0.00000 0.00000 0.00000 -3.08172 D83 3.14029 -0.00000 0.00000 -0.00000 -0.00000 3.14029 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 -3.13428 -0.00000 0.00000 0.00000 0.00000 -3.13428 D87 -3.14044 -0.00000 0.00000 -0.00000 -0.00000 -3.14044 D88 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 D89 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D90 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D91 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D93 3.13538 0.00000 0.00000 -0.00000 -0.00000 3.13538 D94 -0.00415 0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 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 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D100 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D101 3.14040 -0.00000 0.00000 -0.00000 -0.00000 3.14040 D102 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D103 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -3.14078 -0.00000 0.00000 0.00000 0.00000 -3.14078 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 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.961728D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175962 5.357288 7.775221 2 9 0 0.039404 7.367733 1.070631 3 9 0 2.829271 10.167661 4.825037 4 8 0 2.569316 5.935558 5.052300 5 1 0 1.619742 5.752633 5.048033 6 7 0 4.945933 6.168569 1.651674 7 7 0 4.798789 8.215011 2.635925 8 7 0 4.641411 7.222429 3.554947 9 7 0 1.773143 7.738234 8.786738 10 7 0 0.082699 9.097374 16.079639 11 6 0 4.981368 7.522585 1.521113 12 6 0 4.720372 6.019792 2.946241 13 6 0 4.279763 7.531729 4.917313 14 6 0 2.760206 7.335115 5.157145 15 6 0 1.972728 8.099987 4.047958 16 6 0 1.291156 7.382840 3.062873 17 6 0 0.697460 8.074008 2.015477 18 6 0 0.724654 9.467921 1.939756 19 6 0 1.427005 10.159639 2.905721 20 6 0 2.046299 9.487051 3.925076 21 6 0 2.370741 7.854589 6.483764 22 6 0 2.086706 7.135439 7.626892 23 6 0 1.806374 5.512884 9.416121 24 6 0 1.626387 6.854086 9.786585 25 6 0 1.295659 7.315178 11.137539 26 6 0 1.202046 6.420518 12.213954 27 6 0 0.890005 6.872948 13.484833 28 6 0 0.665100 8.241126 13.701847 29 6 0 0.757445 9.145120 12.631452 30 6 0 1.070084 8.681430 11.365650 31 6 0 0.345096 8.711459 15.007977 32 1 0 5.156256 8.019070 0.576460 33 1 0 4.611182 5.090758 3.486427 34 1 0 1.257475 6.300170 3.066620 35 1 0 0.163144 9.958258 1.145702 36 1 0 2.317799 8.932537 6.595339 37 1 0 1.725757 4.634263 10.041732 38 1 0 1.378350 5.360113 12.066346 39 1 0 0.820462 6.176376 14.312936 40 1 0 0.583393 10.202042 12.801721 41 1 0 1.144028 9.372112 10.532927 42 1 0 4.565396 8.563795 5.111501 43 1 0 4.819434 6.868571 5.597861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318353 0.000000 3 F 5.680677 5.451469 0.000000 4 O 2.811302 4.930037 4.246166 0.000000 5 H 2.811268 4.574466 4.583139 0.967042 0.000000 6 N 6.769693 5.084253 5.526593 4.155341 4.771981 7 N 6.438802 5.081316 3.533278 4.000666 4.689127 8 N 5.231433 5.231769 3.683934 2.862111 3.676967 9 N 2.618078 7.917160 4.765774 4.222506 4.236042 10 N 9.345232 15.108403 11.634227 11.738081 11.629536 11 C 7.188371 4.964868 4.748038 4.561352 5.183862 12 C 5.498361 5.219801 4.930614 3.011581 3.755371 13 C 4.161947 5.727521 3.010080 2.343419 3.202808 14 C 3.332786 4.909523 2.852785 1.416401 1.953667 15 C 4.632082 3.624694 2.369134 2.459547 2.575814 16 C 5.204995 2.352899 3.636791 2.772389 2.589673 17 C 6.537674 1.350776 4.101418 4.159219 3.928840 18 C 7.283972 2.373969 3.639217 5.056510 4.926047 19 C 6.880083 3.617696 2.377013 4.873965 4.903912 20 C 5.647599 4.082522 1.373392 3.762616 3.922864 21 C 2.818211 5.913896 2.883041 2.402333 2.653967 22 C 1.786558 6.872406 4.194779 2.881172 2.963228 23 C 1.689189 8.729825 6.617501 4.450131 4.378641 24 C 2.566714 8.874130 6.086351 4.913884 4.864886 25 C 3.989167 10.145125 7.094809 6.368335 6.295129 26 C 4.667046 11.243780 8.443047 7.307113 7.209089 27 C 6.045708 12.453142 9.466148 8.649069 8.542085 28 C 6.761962 12.676826 9.337715 9.151849 9.054967 29 C 6.320035 11.718671 8.141141 8.427794 8.352291 30 C 5.016380 10.429550 6.934208 7.045985 6.985146 31 C 8.180177 14.005308 10.582246 10.572052 10.468039 32 H 8.233431 5.181757 5.299218 5.573726 6.135033 33 H 4.939138 5.649941 5.544550 2.708295 3.438808 34 H 4.889127 2.570479 4.529907 2.407653 2.087350 35 H 8.316903 2.594565 4.548581 6.101908 5.919219 36 H 3.767578 6.177547 2.218357 3.380253 3.604612 37 H 2.421265 9.528709 7.684410 5.224882 5.118497 38 H 4.364625 11.257400 8.812165 7.137673 7.033424 39 H 6.726812 13.318709 10.487416 9.427399 9.308965 40 H 7.160560 12.080881 8.286895 9.066438 8.999496 41 H 4.978820 9.735131 6.004412 6.624094 6.588702 42 H 4.804840 6.184156 2.380878 3.300828 4.072289 43 H 3.743369 6.602549 3.929631 2.496233 3.433024 6 7 8 9 10 6 N 0.000000 7 N 2.275594 0.000000 8 N 2.196771 1.361834 0.000000 9 N 7.964897 6.871270 5.988710 0.000000 10 N 15.504680 14.274226 13.459761 7.608631 0.000000 11 C 1.360757 1.324989 2.083782 7.945345 15.441101 12 C 1.322466 2.218430 1.350220 6.763919 14.264139 13 C 3.600887 2.437416 1.443086 4.615001 12.027639 14 C 4.292617 3.359552 2.473594 3.782954 11.383122 15 C 4.279311 3.161280 2.852199 4.756756 12.219997 16 C 4.101626 3.630191 3.389997 5.755106 13.184695 17 C 4.670394 4.150391 4.318554 6.864387 14.114739 18 C 5.365437 4.318914 4.795004 7.139490 14.159297 19 C 5.466638 3.901704 4.402398 6.369409 13.284867 20 C 4.958685 3.294875 3.464118 5.173851 12.318319 21 C 5.729169 4.564120 3.759460 2.382089 9.942860 22 C 6.694270 5.781922 4.807787 1.344219 8.905850 23 C 8.400797 7.888416 6.731518 2.312879 7.760290 24 C 8.812837 7.940289 6.932485 1.342739 6.856956 25 C 10.228433 9.238997 8.288447 2.435823 5.391831 26 C 11.209011 10.387272 9.351507 3.715957 4.833427 27 C 12.528781 11.609416 10.620631 4.858060 3.511813 28 C 12.954833 11.812819 10.945700 5.063493 2.593501 29 C 12.122657 10.821651 10.058074 4.218151 3.513909 30 C 10.756301 9.504151 8.711494 2.834555 4.834214 31 C 14.353565 13.158629 12.322638 6.456803 1.168863 32 H 2.150506 2.099421 3.125874 8.884423 16.347852 33 H 2.154079 3.243380 2.132986 6.569390 13.969578 34 H 3.952735 4.048830 3.541192 5.920615 13.362002 35 H 6.123138 5.171932 5.774435 8.118253 14.958945 36 H 6.243911 4.727274 4.191375 2.554455 9.745501 37 H 9.116836 8.781302 7.568224 3.348416 7.686047 38 H 11.038417 10.429895 9.303746 4.070277 5.634922 39 H 13.316423 12.503428 11.464213 5.821156 3.492530 40 H 12.634247 11.183079 10.528458 4.858595 3.495101 41 H 10.178106 8.778315 8.095988 2.472756 5.654017 42 H 4.225200 2.510896 2.056186 4.688880 11.860832 43 H 4.009788 3.253674 2.080962 4.495012 11.716308 11 12 13 14 15 11 C 0.000000 12 C 2.087461 0.000000 13 C 3.467926 2.522938 0.000000 14 C 4.264907 3.234257 1.550880 0.000000 15 C 3.971178 3.618085 2.530041 1.560591 0.000000 16 C 4.001776 3.692022 3.520354 2.558586 1.396149 17 C 4.347451 4.611936 4.641941 3.830269 2.399575 18 C 4.698852 5.372930 5.025285 4.363934 2.805967 19 C 4.637315 5.290202 4.369284 3.850229 2.417579 20 C 4.272329 4.486722 3.129885 2.580404 1.394439 21 C 5.617251 4.626156 2.490456 1.476975 2.480279 22 C 6.768271 5.485377 3.508327 2.567708 3.708384 23 C 8.743605 7.113908 5.516580 4.729609 5.961371 24 C 8.945435 7.553747 5.586538 4.790475 5.882521 25 C 10.300637 8.972405 6.902389 6.157143 7.164950 26 C 11.394502 9.921174 7.996756 7.284429 8.372458 27 C 12.660643 11.245510 9.237253 8.547610 9.577709 28 C 12.942826 11.707374 9.525600 8.844335 9.743068 29 C 11.996407 10.921345 8.632363 7.946851 8.731872 30 C 10.656265 9.554861 7.294169 6.573782 7.396044 31 C 14.310973 13.110056 10.894717 10.235525 11.097076 32 H 1.081412 3.130969 4.455193 5.214549 4.710912 33 H 3.148536 1.080198 2.848792 3.354780 4.041314 34 H 4.213106 3.476314 3.751803 2.774816 2.171163 35 H 5.411905 6.286635 6.087663 5.451356 3.892410 36 H 5.901723 5.250938 2.937232 2.194512 2.702103 37 H 9.567777 7.825177 6.417002 5.676608 6.928027 38 H 11.351650 9.735533 8.015160 7.317597 8.494395 39 H 13.518733 12.018134 10.103537 9.430471 10.507034 40 H 12.400556 11.477643 9.108106 8.449694 9.109185 41 H 9.967885 9.032502 6.689915 5.971635 6.660321 42 H 3.761388 3.344296 1.088327 2.184135 2.840452 43 H 4.132050 2.785916 1.092780 2.156922 3.467322 16 17 18 19 20 16 C 0.000000 17 C 1.388245 0.000000 18 C 2.435134 1.396232 0.000000 19 C 2.784558 2.382147 1.380167 0.000000 20 C 2.396109 2.731780 2.385080 1.369300 0.000000 21 C 3.618086 4.776358 5.095140 4.359620 3.052389 22 C 4.639438 5.856526 6.295965 5.645392 4.385790 23 C 6.642737 7.909398 8.526926 8.007594 6.782562 24 C 6.752797 7.920936 8.319734 7.636277 6.439419 25 C 8.074951 9.173095 9.463592 8.710399 7.569684 26 C 9.201972 10.343963 10.727242 10.033685 8.878169 27 C 10.442134 11.533679 11.834274 11.090912 9.977951 28 C 10.691883 11.687609 11.826046 10.991702 9.952150 29 C 9.744136 10.670042 10.696618 9.801398 8.807897 30 C 8.406624 9.377289 9.464955 8.595516 7.547461 31 C 12.055944 13.012900 13.095599 12.236517 11.239499 32 H 4.639615 4.685579 4.857658 4.890276 4.800003 33 H 4.056552 5.136214 6.054490 6.014130 5.108662 34 H 1.083201 2.136591 3.404169 3.866540 3.393435 35 H 3.403047 2.142989 1.089149 2.176135 3.390166 36 H 3.991726 4.933326 4.949667 3.989057 2.740712 37 H 7.513190 8.792611 9.487280 9.030044 7.814460 38 H 9.228303 10.433063 10.947568 10.341899 9.151943 39 H 11.324355 12.443618 12.803868 12.097885 10.971366 40 H 10.163365 10.994753 10.887662 9.931983 9.024751 41 H 7.731790 8.627367 8.603933 7.672976 6.670158 42 H 4.038834 4.978572 5.062481 4.154718 2.933574 43 H 4.374858 5.592604 6.074996 5.439423 4.164724 21 22 23 24 25 21 C 0.000000 22 C 1.380071 0.000000 23 C 3.794840 2.431586 0.000000 24 C 3.530396 2.226056 1.403019 0.000000 25 C 4.806702 3.603152 2.544086 1.465286 0.000000 26 C 6.021419 4.725979 3.002812 2.502033 1.402800 27 C 7.222961 5.984686 4.386790 3.770896 2.422790 28 C 7.426933 6.336291 5.207040 4.263476 2.798332 29 C 6.485542 5.554401 4.963038 3.754619 2.422837 30 C 5.119393 4.171561 3.792423 2.478328 1.403412 31 C 8.803390 7.745803 6.605685 5.688100 4.222968 32 H 6.533176 7.740254 9.779687 9.931946 11.266591 33 H 4.652136 5.262808 6.573158 7.190988 8.630194 34 H 3.915667 4.709711 6.421625 6.752839 8.134582 35 H 6.147667 7.326269 9.532124 9.297409 10.397368 36 H 1.084999 2.084962 4.462330 3.870666 4.928712 37 H 4.842070 3.495371 1.081602 2.236647 2.927983 38 H 6.194552 4.833457 2.688910 2.736931 2.166056 39 H 8.155715 6.872143 5.038952 4.647220 3.406732 40 H 6.972928 6.200230 5.911529 4.624683 3.407464 41 H 4.494822 3.786342 4.071806 2.670235 2.149308 42 H 2.683764 3.809370 5.953991 5.780769 6.968742 43 H 2.784449 3.414086 5.049309 5.266988 6.580614 26 27 28 29 30 26 C 0.000000 27 C 1.384628 0.000000 28 C 2.411794 1.403421 0.000000 29 C 2.792030 2.430760 1.404093 0.000000 30 C 2.418421 2.791769 2.411575 1.383837 0.000000 31 C 3.713400 2.448880 1.424637 2.450707 3.713900 32 H 12.394451 13.643335 13.874277 12.881784 11.556044 33 H 9.463625 10.816260 11.395226 10.720103 9.354916 34 H 9.148293 10.440415 10.827108 9.991485 8.635937 35 H 11.666239 12.739765 12.682952 11.529824 10.339254 36 H 6.254917 7.331141 7.328841 6.238153 4.937177 37 H 2.860687 4.191079 5.246990 5.290757 4.308391 38 H 1.085048 2.130553 3.388780 3.877002 3.408394 39 H 2.147309 1.084344 2.158880 3.412447 3.876093 40 H 3.876613 3.412260 2.159188 1.084606 2.147423 41 H 3.397223 3.876093 3.398610 2.145874 1.084406 42 H 8.145588 9.299470 9.439834 8.449147 7.165572 43 H 7.553736 8.811626 9.209613 8.435273 7.114174 31 32 33 34 35 31 C 0.000000 32 H 15.228110 0.000000 33 H 12.808398 4.164136 0.000000 34 H 12.216495 4.935180 3.589744 0.000000 35 H 13.919421 5.386618 6.996899 4.274237 0.000000 36 H 8.643663 6.717005 5.448321 4.528299 5.949217 37 H 6.572165 10.621516 7.176773 7.186565 10.484561 38 H 4.577371 12.383865 9.172718 9.049496 11.911345 39 H 2.671273 14.521893 11.522213 11.255484 13.715347 40 H 2.673236 13.233799 11.363230 10.509575 11.666139 41 H 4.593563 10.819424 8.944513 8.074369 9.456516 42 H 10.759785 4.605696 3.834703 4.499764 6.087028 43 H 10.581409 5.162515 2.768057 4.406564 7.144853 36 37 38 39 40 36 H 0.000000 37 H 5.541056 0.000000 38 H 6.601265 2.178673 0.000000 39 H 8.330650 4.630427 2.454524 0.000000 40 H 6.568027 6.318442 4.961553 4.306502 0.000000 41 H 4.132259 4.798635 4.301444 4.960432 2.480024 42 H 2.718352 6.914618 8.294017 10.217177 8.813608 43 H 3.393095 5.857555 7.480495 9.613711 8.997314 41 42 43 41 H 0.000000 42 H 6.461501 0.000000 43 H 6.643132 1.781815 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): 0.3450230 0.0570252 0.0542936 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 2809.4520898819 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-23567.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 3.55D-15 for 2044. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1727 552. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2044. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3291 1775. Error on total polarization charges = 0.00968 SCF Done: E(RM06L) = -1754.61722688 A.U. after 4 cycles NFock= 4 Conv=0.64D-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 -0.000001553 0.000000160 0.000000337 2 9 0.000002002 -0.000000018 -0.000000721 3 9 0.000002062 -0.000000780 -0.000000323 4 8 -0.000000197 -0.000000562 0.000000504 5 1 -0.000000273 -0.000000079 0.000000181 6 7 0.000001237 -0.000002494 0.000001319 7 7 0.000002248 -0.000002190 0.000000859 8 7 0.000000812 -0.000001964 0.000000912 9 7 -0.000000602 0.000000609 -0.000000246 10 7 -0.000002533 0.000002868 -0.000001050 11 6 0.000001613 -0.000002464 0.000001004 12 6 0.000000768 -0.000002134 0.000001247 13 6 0.000000625 -0.000001490 0.000000776 14 6 0.000000477 -0.000000616 0.000000276 15 6 0.000001277 -0.000000412 -0.000000226 16 6 0.000001303 -0.000000271 -0.000000252 17 6 0.000002027 -0.000000178 -0.000000616 18 6 0.000002816 -0.000000136 -0.000000853 19 6 0.000002787 -0.000000607 -0.000000760 20 6 0.000002051 -0.000000441 -0.000000380 21 6 0.000000306 -0.000000197 -0.000000001 22 6 -0.000000444 0.000000201 0.000000074 23 6 -0.000001908 0.000000656 0.000000334 24 6 -0.000001480 0.000000831 -0.000000028 25 6 -0.000001685 0.000001293 -0.000000245 26 6 -0.000002528 0.000001526 -0.000000101 27 6 -0.000002755 0.000001947 -0.000000312 28 6 -0.000002118 0.000002104 -0.000000675 29 6 -0.000001259 0.000001845 -0.000000807 30 6 -0.000001044 0.000001449 -0.000000608 31 6 -0.000002344 0.000002525 -0.000000867 32 1 0.000002512 -0.000002793 0.000000997 33 1 -0.000000063 -0.000001934 0.000001369 34 1 0.000000716 -0.000000269 -0.000000084 35 1 0.000003321 -0.000000086 -0.000001178 36 1 0.000000810 -0.000000158 -0.000000202 37 1 -0.000002675 0.000000795 0.000000448 38 1 -0.000003024 0.000001397 0.000000144 39 1 -0.000003415 0.000002138 -0.000000211 40 1 -0.000000770 0.000001969 -0.000001081 41 1 -0.000000381 0.000001237 -0.000000719 42 1 0.000001161 -0.000001629 0.000000681 43 1 0.000000122 -0.000001649 0.000001085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003415 RMS 0.000001405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000031 Search for a local minimum. Step number 36 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 36 DE= -4.59D-11 DEPred=-1.96D-12 R= 2.34D+01 Trust test= 2.34D+01 RLast= 1.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00243 0.00569 0.00667 0.00955 0.01143 Eigenvalues --- 0.01248 0.01521 0.01582 0.01667 0.01799 Eigenvalues --- 0.01804 0.01829 0.01979 0.02041 0.02047 Eigenvalues --- 0.02064 0.02120 0.02127 0.02136 0.02170 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02247 Eigenvalues --- 0.02275 0.02286 0.02383 0.02440 0.02455 Eigenvalues --- 0.02466 0.02997 0.03597 0.04612 0.05309 Eigenvalues --- 0.05528 0.05925 0.06583 0.07104 0.07535 Eigenvalues --- 0.08494 0.08555 0.09212 0.12670 0.13405 Eigenvalues --- 0.15206 0.15413 0.15865 0.15982 0.15999 Eigenvalues --- 0.16002 0.16005 0.16033 0.16054 0.16160 Eigenvalues --- 0.16445 0.17491 0.20341 0.21426 0.22119 Eigenvalues --- 0.22933 0.23157 0.23362 0.23630 0.23918 Eigenvalues --- 0.24040 0.24210 0.24639 0.24941 0.24969 Eigenvalues --- 0.25046 0.25139 0.25895 0.26092 0.26270 Eigenvalues --- 0.26760 0.30677 0.32202 0.33805 0.34074 Eigenvalues --- 0.34267 0.34649 0.34855 0.35028 0.35108 Eigenvalues --- 0.35146 0.35185 0.35284 0.35484 0.35674 Eigenvalues --- 0.35845 0.36339 0.36836 0.37838 0.39650 Eigenvalues --- 0.40488 0.41393 0.41635 0.41828 0.42319 Eigenvalues --- 0.43338 0.43863 0.44396 0.45089 0.45410 Eigenvalues --- 0.45877 0.46523 0.46670 0.46860 0.48854 Eigenvalues --- 0.49032 0.50909 0.51198 0.51524 0.52189 Eigenvalues --- 0.53109 0.54138 0.54614 0.55041 0.56124 Eigenvalues --- 0.59053 0.65767 1.22449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.67274611D-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= 2.42608512D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000207 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 3.37611 0.00000 0.00000 0.00000 0.00000 3.37611 R2 3.19210 0.00000 0.00000 0.00000 0.00000 3.19210 R3 2.55260 -0.00000 0.00000 -0.00000 -0.00000 2.55260 R4 2.59534 -0.00000 0.00000 -0.00000 -0.00000 2.59534 R5 1.82744 -0.00000 0.00000 -0.00000 -0.00000 1.82744 R6 2.67661 -0.00000 0.00000 0.00000 0.00000 2.67661 R7 2.57146 0.00000 0.00000 0.00000 0.00000 2.57146 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.57349 0.00000 0.00000 0.00000 0.00000 2.57349 R10 2.50387 -0.00000 0.00000 -0.00000 -0.00000 2.50387 R11 2.55155 0.00000 0.00000 0.00000 0.00000 2.55155 R12 2.72704 0.00000 0.00000 0.00000 0.00000 2.72704 R13 2.54021 -0.00000 0.00000 -0.00000 -0.00000 2.54021 R14 2.53741 0.00000 0.00000 0.00000 0.00000 2.53741 R15 2.20883 -0.00000 0.00000 0.00000 0.00000 2.20883 R16 2.04357 0.00000 0.00000 -0.00000 -0.00000 2.04357 R17 2.04128 -0.00000 0.00000 -0.00000 -0.00000 2.04128 R18 2.93074 0.00000 0.00000 0.00000 0.00000 2.93074 R19 2.05664 -0.00000 0.00000 -0.00000 -0.00000 2.05664 R20 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R21 2.94909 0.00000 0.00000 0.00000 0.00000 2.94909 R22 2.79108 -0.00000 0.00000 -0.00000 -0.00000 2.79108 R23 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R24 2.63511 -0.00000 0.00000 -0.00000 -0.00000 2.63511 R25 2.62340 -0.00000 0.00000 -0.00000 -0.00000 2.62340 R26 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R27 2.63850 -0.00000 0.00000 0.00000 0.00000 2.63850 R28 2.60814 -0.00000 0.00000 -0.00000 -0.00000 2.60814 R29 2.05819 -0.00000 0.00000 -0.00000 -0.00000 2.05819 R30 2.58760 -0.00000 0.00000 -0.00000 -0.00000 2.58760 R31 2.60796 -0.00000 0.00000 0.00000 0.00000 2.60796 R32 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R33 2.65132 0.00000 0.00000 0.00000 0.00000 2.65132 R34 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R35 2.76899 0.00000 0.00000 0.00000 0.00000 2.76899 R36 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R37 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R38 2.61657 0.00000 0.00000 0.00000 0.00000 2.61657 R39 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 R40 2.65208 0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R42 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R43 2.69217 0.00000 0.00000 -0.00000 -0.00000 2.69217 R44 2.61507 0.00000 0.00000 -0.00000 -0.00000 2.61507 R45 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.54884 0.00000 0.00000 0.00000 0.00000 1.54884 A2 1.89608 0.00000 0.00000 0.00000 0.00000 1.89608 A3 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A4 1.77504 -0.00000 0.00000 -0.00000 -0.00000 1.77504 A5 1.91580 0.00000 0.00000 0.00000 0.00000 1.91580 A6 2.10579 -0.00000 0.00000 -0.00000 -0.00000 2.10579 A7 2.25385 0.00000 0.00000 0.00000 0.00000 2.25385 A8 1.95273 0.00000 0.00000 0.00000 0.00000 1.95273 A9 2.02160 -0.00000 0.00000 -0.00000 -0.00000 2.02160 A10 2.14702 -0.00000 0.00000 -0.00000 -0.00000 2.14702 A11 2.11452 0.00000 0.00000 -0.00000 -0.00000 2.11452 A12 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A13 2.21871 0.00000 0.00000 0.00000 0.00000 2.21871 A14 2.13494 0.00000 0.00000 0.00000 0.00000 2.13494 A15 1.94375 0.00000 0.00000 0.00000 0.00000 1.94375 A16 1.88171 -0.00000 0.00000 -0.00000 -0.00000 1.88171 A17 1.91145 -0.00000 0.00000 -0.00000 -0.00000 1.91145 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.88666 -0.00000 0.00000 0.00000 0.00000 1.88666 A20 1.91214 0.00000 0.00000 -0.00000 -0.00000 1.91214 A21 1.81921 -0.00000 0.00000 -0.00000 -0.00000 1.81921 A22 1.94300 0.00000 0.00000 0.00000 0.00000 1.94300 A23 1.95895 -0.00000 0.00000 -0.00000 -0.00000 1.95895 A24 1.89902 0.00000 0.00000 0.00000 0.00000 1.89902 A25 1.93123 0.00000 0.00000 0.00000 0.00000 1.93123 A26 1.91023 0.00000 0.00000 0.00000 0.00000 1.91023 A27 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A28 2.12179 0.00000 0.00000 0.00000 0.00000 2.12179 A29 2.06522 -0.00000 0.00000 0.00000 0.00000 2.06522 A30 2.07759 0.00000 0.00000 0.00000 0.00000 2.07759 A31 2.12486 0.00000 0.00000 -0.00000 -0.00000 2.12486 A32 2.07938 -0.00000 0.00000 -0.00000 -0.00000 2.07938 A33 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 A34 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A35 2.12896 -0.00000 0.00000 -0.00000 -0.00000 2.12896 A36 2.06270 -0.00000 0.00000 -0.00000 -0.00000 2.06270 A37 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A38 2.14955 0.00000 0.00000 0.00000 0.00000 2.14955 A39 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A40 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 A41 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A42 2.12979 -0.00000 0.00000 -0.00000 -0.00000 2.12979 A43 2.23316 -0.00000 0.00000 -0.00000 -0.00000 2.23316 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.00699 0.00000 0.00000 -0.00000 -0.00000 2.00699 A46 1.96746 0.00000 0.00000 0.00000 0.00000 1.96746 A47 2.18601 -0.00000 0.00000 -0.00000 -0.00000 2.18601 A48 2.12825 0.00000 0.00000 0.00000 0.00000 2.12826 A49 1.95263 -0.00000 0.00000 -0.00000 -0.00000 1.95263 A50 2.09828 0.00000 0.00000 0.00000 0.00000 2.09828 A51 2.23223 0.00000 0.00000 0.00000 0.00000 2.23223 A52 2.00294 -0.00000 0.00000 0.00000 0.00000 2.00294 A53 2.09902 0.00000 0.00000 -0.00000 -0.00000 2.09902 A54 2.18122 0.00000 0.00000 0.00000 0.00000 2.18122 A55 2.11979 0.00000 0.00000 -0.00000 -0.00000 2.11979 A56 2.08574 0.00000 0.00000 0.00000 0.00000 2.08574 A57 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A58 2.10708 -0.00000 0.00000 -0.00000 -0.00000 2.10708 A59 2.10372 -0.00000 0.00000 -0.00000 -0.00000 2.10372 A60 2.07238 0.00000 0.00000 0.00000 0.00000 2.07238 A61 2.09046 -0.00000 0.00000 0.00000 0.00000 2.09046 A62 2.10076 -0.00000 0.00000 -0.00000 -0.00000 2.10076 A63 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A64 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A65 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A66 2.09572 -0.00000 0.00000 0.00000 0.00000 2.09572 A67 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A68 2.09112 -0.00000 0.00000 0.00000 0.00000 2.09112 A69 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A70 2.10737 -0.00000 0.00000 -0.00000 -0.00000 2.10737 A71 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A72 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A74 3.14176 -0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 -0.01462 -0.00000 0.00000 -0.00000 -0.00000 -0.01462 D2 3.06957 -0.00000 0.00000 -0.00000 -0.00000 3.06957 D3 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D4 3.13752 0.00000 0.00000 0.00000 0.00000 3.13752 D5 -2.98219 -0.00000 0.00000 -0.00000 -0.00000 -2.98219 D6 -0.93784 -0.00000 0.00000 -0.00000 -0.00000 -0.93784 D7 1.21029 -0.00000 0.00000 -0.00000 -0.00000 1.21029 D8 0.00321 0.00000 0.00000 0.00000 0.00000 0.00322 D9 3.13440 -0.00000 0.00000 -0.00000 -0.00000 3.13440 D10 -0.01172 -0.00000 0.00000 0.00000 0.00000 -0.01172 D11 3.13375 -0.00000 0.00000 -0.00000 -0.00000 3.13375 D12 -0.01328 0.00000 0.00000 0.00000 0.00000 -0.01328 D13 -3.03318 0.00000 0.00000 0.00000 0.00000 -3.03318 D14 0.00624 -0.00000 0.00000 -0.00000 -0.00000 0.00624 D15 -3.12516 -0.00000 0.00000 -0.00000 -0.00000 -3.12516 D16 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D17 -3.12862 -0.00000 0.00000 -0.00000 -0.00000 -3.12862 D18 3.02318 -0.00000 0.00000 -0.00000 -0.00000 3.02318 D19 -0.12207 -0.00000 0.00000 0.00000 0.00000 -0.12207 D20 1.72648 0.00000 0.00000 0.00000 0.00000 1.72648 D21 -0.39145 0.00000 0.00000 0.00000 0.00000 -0.39145 D22 -2.47084 0.00000 0.00000 0.00000 0.00000 -2.47084 D23 -1.26729 -0.00000 0.00000 -0.00000 -0.00000 -1.26729 D24 2.89796 -0.00000 0.00000 -0.00000 -0.00000 2.89796 D25 0.81857 -0.00000 0.00000 -0.00000 -0.00000 0.81857 D26 0.02002 0.00000 0.00000 0.00000 0.00000 0.02002 D27 -3.06634 0.00000 0.00000 0.00000 0.00000 -3.06634 D28 -0.01623 0.00000 0.00000 0.00000 0.00000 -0.01623 D29 3.13139 -0.00000 0.00000 -0.00000 -0.00000 3.13139 D30 1.18762 0.00000 0.00000 0.00000 0.00000 1.18763 D31 -0.88694 0.00000 0.00000 0.00000 0.00000 -0.88694 D32 -2.98623 -0.00000 0.00000 0.00000 0.00000 -2.98623 D33 -3.00492 0.00000 0.00000 0.00000 0.00000 -3.00492 D34 1.20370 0.00000 0.00000 0.00000 0.00000 1.20370 D35 -0.89559 -0.00000 0.00000 0.00000 0.00000 -0.89559 D36 -0.91291 0.00000 0.00000 0.00000 0.00000 -0.91290 D37 -2.98747 0.00000 0.00000 0.00000 0.00000 -2.98747 D38 1.19643 -0.00000 0.00000 0.00000 0.00000 1.19643 D39 -0.08400 -0.00000 0.00000 -0.00000 -0.00000 -0.08400 D40 -3.10303 -0.00000 0.00000 -0.00000 -0.00000 -3.10303 D41 1.91120 -0.00000 0.00000 -0.00000 -0.00000 1.91120 D42 -1.10783 -0.00000 0.00000 -0.00000 -0.00000 -1.10783 D43 -2.25977 0.00000 0.00000 -0.00000 -0.00000 -2.25977 D44 1.00439 0.00000 0.00000 -0.00000 -0.00000 1.00439 D45 0.20843 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0.00000 -0.00000 -0.00000 -3.12012 D64 0.05964 0.00000 0.00000 0.00000 0.00000 0.05964 D65 0.06019 -0.00000 0.00000 -0.00000 -0.00000 0.06019 D66 -3.04324 -0.00000 0.00000 0.00000 0.00000 -3.04324 D67 -0.02942 -0.00000 0.00000 -0.00000 -0.00000 -0.02942 D68 3.07215 -0.00000 0.00000 -0.00000 -0.00000 3.07215 D69 3.05373 -0.00000 0.00000 -0.00000 -0.00000 3.05373 D70 -0.02441 0.00000 0.00000 0.00000 0.00000 -0.02441 D71 0.03410 -0.00000 0.00000 -0.00000 -0.00000 0.03410 D72 3.11330 0.00000 0.00000 -0.00000 -0.00000 3.11330 D73 -3.08250 -0.00000 0.00000 -0.00000 -0.00000 -3.08250 D74 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D75 0.00486 -0.00000 0.00000 -0.00000 -0.00000 0.00486 D76 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D77 -3.12641 -0.00000 0.00000 -0.00000 -0.00000 -3.12641 D78 0.00884 0.00000 0.00000 0.00000 0.00000 0.00884 D79 -3.08543 0.00000 0.00000 0.00000 0.00000 -3.08543 D80 0.05320 0.00000 0.00000 0.00000 0.00000 0.05320 D81 0.06284 -0.00000 0.00000 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0.00000 0.00021 D100 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D101 3.14040 0.00000 0.00000 0.00000 0.00000 3.14040 D102 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D103 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 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 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.082624D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175959 5.357287 7.775220 2 9 0 0.039406 7.367732 1.070631 3 9 0 2.829272 10.167660 4.825036 4 8 0 2.569315 5.935557 5.052301 5 1 0 1.619741 5.752633 5.048035 6 7 0 4.945932 6.168573 1.651672 7 7 0 4.798792 8.215014 2.635927 8 7 0 4.641411 7.222429 3.554947 9 7 0 1.773142 7.738234 8.786738 10 7 0 0.082700 9.097375 16.079639 11 6 0 4.981366 7.522589 1.521113 12 6 0 4.720373 6.019794 2.946239 13 6 0 4.279763 7.531727 4.917314 14 6 0 2.760206 7.335114 5.157145 15 6 0 1.972728 8.099986 4.047958 16 6 0 1.291156 7.382839 3.062872 17 6 0 0.697461 8.074007 2.015477 18 6 0 0.724655 9.467919 1.939755 19 6 0 1.427006 10.159637 2.905720 20 6 0 2.046299 9.487050 3.925075 21 6 0 2.370740 7.854589 6.483764 22 6 0 2.086705 7.135439 7.626892 23 6 0 1.806373 5.512883 9.416121 24 6 0 1.626386 6.854086 9.786585 25 6 0 1.295658 7.315178 11.137539 26 6 0 1.202046 6.420518 12.213954 27 6 0 0.890006 6.872949 13.484833 28 6 0 0.665100 8.241127 13.701847 29 6 0 0.757446 9.145120 12.631452 30 6 0 1.070084 8.681430 11.365650 31 6 0 0.345097 8.711460 15.007977 32 1 0 5.156253 8.019076 0.576461 33 1 0 4.611182 5.090758 3.486423 34 1 0 1.257476 6.300169 3.066621 35 1 0 0.163146 9.958257 1.145701 36 1 0 2.317800 8.932536 6.595339 37 1 0 1.725756 4.634262 10.041732 38 1 0 1.378350 5.360113 12.066347 39 1 0 0.820463 6.176377 14.312936 40 1 0 0.583394 10.202043 12.801721 41 1 0 1.144028 9.372112 10.532927 42 1 0 4.565397 8.563792 5.111504 43 1 0 4.819433 6.868567 5.597860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318352 0.000000 3 F 5.680677 5.451469 0.000000 4 O 2.811302 4.930037 4.246166 0.000000 5 H 2.811266 4.574467 4.583139 0.967042 0.000000 6 N 6.769696 5.084249 5.526589 4.155344 4.771985 7 N 6.438803 5.081319 3.533276 4.000669 4.689131 8 N 5.231435 5.231768 3.683933 2.862113 3.676969 9 N 2.618078 7.917160 4.765774 4.222505 4.236041 10 N 9.345232 15.108404 11.634228 11.738080 11.629535 11 C 7.188373 4.964865 4.748033 4.561354 5.183864 12 C 5.498365 5.219798 4.930612 3.011585 3.755375 13 C 4.161948 5.727521 3.010081 2.343419 3.202808 14 C 3.332786 4.909523 2.852785 1.416401 1.953667 15 C 4.632082 3.624694 2.369134 2.459547 2.575815 16 C 5.204994 2.352899 3.636791 2.772389 2.589674 17 C 6.537673 1.350776 4.101418 4.159220 3.928841 18 C 7.283971 2.373969 3.639217 5.056510 4.926047 19 C 6.880082 3.617696 2.377013 4.873964 4.903912 20 C 5.647598 4.082522 1.373392 3.762617 3.922864 21 C 2.818211 5.913896 2.883042 2.402332 2.653966 22 C 1.786558 6.872406 4.194779 2.881171 2.963226 23 C 1.689189 8.729826 6.617502 4.450131 4.378640 24 C 2.566714 8.874131 6.086352 4.913884 4.864884 25 C 3.989167 10.145126 7.094810 6.368334 6.295128 26 C 4.667047 11.243781 8.443048 7.307113 7.209087 27 C 6.045708 12.453143 9.466149 8.649069 8.542083 28 C 6.761962 12.676827 9.337716 9.151849 9.054966 29 C 6.320035 11.718672 8.141141 8.427793 8.352289 30 C 5.016380 10.429551 6.934209 7.045984 6.985144 31 C 8.180177 14.005309 10.582246 10.572052 10.468038 32 H 8.233432 5.181755 5.299212 5.573728 6.135035 33 H 4.939143 5.649938 5.544549 2.708298 3.438812 34 H 4.889126 2.570479 4.529907 2.407652 2.087351 35 H 8.316902 2.594565 4.548580 6.101908 5.919219 36 H 3.767578 6.177547 2.218357 3.380253 3.604611 37 H 2.421265 9.528709 7.684410 5.224881 5.118496 38 H 4.364625 11.257401 8.812166 7.137673 7.033423 39 H 6.726812 13.318710 10.487417 9.427399 9.308963 40 H 7.160560 12.080882 8.286896 9.066437 8.999495 41 H 4.978820 9.735132 6.004412 6.624094 6.588701 42 H 4.804838 6.184158 2.380880 3.300828 4.072289 43 H 3.743370 6.602548 3.929633 2.496232 3.433023 6 7 8 9 10 6 N 0.000000 7 N 2.275594 0.000000 8 N 2.196771 1.361834 0.000000 9 N 7.964898 6.871270 5.988710 0.000000 10 N 15.504681 14.274224 13.459761 7.608631 0.000000 11 C 1.360757 1.324989 2.083782 7.945345 15.441099 12 C 1.322466 2.218430 1.350220 6.763921 14.264141 13 C 3.600887 2.437416 1.443086 4.615001 12.027639 14 C 4.292617 3.359553 2.473594 3.782954 11.383122 15 C 4.279309 3.161282 2.852198 4.756757 12.219998 16 C 4.101623 3.630194 3.389997 5.755106 13.184696 17 C 4.670389 4.150393 4.318553 6.864387 14.114740 18 C 5.365431 4.318915 4.795003 7.139490 14.159299 19 C 5.466632 3.901704 4.402396 6.369409 13.284867 20 C 4.958681 3.294874 3.464117 5.173851 12.318319 21 C 5.729169 4.564120 3.759460 2.382089 9.942860 22 C 6.694271 5.781923 4.807788 1.344219 8.905850 23 C 8.400800 7.888416 6.731519 2.312879 7.760290 24 C 8.812839 7.940289 6.932486 1.342739 6.856956 25 C 10.228435 9.238997 8.288448 2.435823 5.391831 26 C 11.209013 10.387271 9.351508 3.715958 4.833427 27 C 12.528783 11.609415 10.620631 4.858060 3.511813 28 C 12.954834 11.812818 10.945701 5.063493 2.593501 29 C 12.122658 10.821649 10.058075 4.218151 3.513909 30 C 10.756302 9.504150 8.711495 2.834555 4.834214 31 C 14.353566 13.158628 12.322638 6.456803 1.168863 32 H 2.150506 2.099421 3.125874 8.884422 16.347850 33 H 2.154079 3.243380 2.132986 6.569393 13.969582 34 H 3.952734 4.048833 3.541193 5.920615 13.362002 35 H 6.123132 5.171933 5.774434 8.118253 14.958947 36 H 6.243910 4.727272 4.191374 2.554455 9.745501 37 H 9.116839 8.781303 7.568225 3.348417 7.686048 38 H 11.038420 10.429894 9.303747 4.070277 5.634922 39 H 13.316425 12.503427 11.464214 5.821157 3.492530 40 H 12.634247 11.183078 10.528458 4.858595 3.495101 41 H 10.178106 8.778314 8.095989 2.472756 5.654017 42 H 4.225200 2.510896 2.056186 4.688878 11.860829 43 H 4.009788 3.253674 2.080962 4.495013 11.716310 11 12 13 14 15 11 C 0.000000 12 C 2.087461 0.000000 13 C 3.467926 2.522938 0.000000 14 C 4.264906 3.234259 1.550880 0.000000 15 C 3.971175 3.618084 2.530041 1.560591 0.000000 16 C 4.001774 3.692021 3.520354 2.558586 1.396149 17 C 4.347448 4.611934 4.641941 3.830269 2.399575 18 C 4.698846 5.372927 5.025285 4.363935 2.805967 19 C 4.637308 5.290199 4.369284 3.850229 2.417578 20 C 4.272324 4.486720 3.129886 2.580404 1.394439 21 C 5.617249 4.626157 2.490456 1.476975 2.480279 22 C 6.768270 5.485379 3.508327 2.567708 3.708384 23 C 8.743606 7.113911 5.516580 4.729609 5.961371 24 C 8.945435 7.553749 5.586538 4.790475 5.882521 25 C 10.300636 8.972407 6.902389 6.157143 7.164950 26 C 11.394502 9.921177 7.996755 7.284429 8.372459 27 C 12.660642 11.245513 9.237253 8.547610 9.577710 28 C 12.942825 11.707376 9.525600 8.844335 9.743069 29 C 11.996405 10.921347 8.632363 7.946851 8.731872 30 C 10.656263 9.554863 7.294169 6.573782 7.396044 31 C 14.310972 13.110059 10.894717 10.235525 11.097077 32 H 1.081412 3.130969 4.455193 5.214548 4.710910 33 H 3.148536 1.080198 2.848792 3.354782 4.041313 34 H 4.213106 3.476314 3.751802 2.774816 2.171163 35 H 5.411899 6.286632 6.087663 5.451356 3.892410 36 H 5.901720 5.250939 2.937232 2.194511 2.702104 37 H 9.567778 7.825181 6.417002 5.676608 6.928027 38 H 11.351651 9.735536 8.015159 7.317597 8.494395 39 H 13.518733 12.018137 10.103537 9.430471 10.507034 40 H 12.400554 11.477645 9.108107 8.449694 9.109185 41 H 9.967883 9.032504 6.689916 5.971635 6.660321 42 H 3.761388 3.344296 1.088327 2.184135 2.840454 43 H 4.132050 2.785916 1.092780 2.156922 3.467322 16 17 18 19 20 16 C 0.000000 17 C 1.388245 0.000000 18 C 2.435134 1.396232 0.000000 19 C 2.784557 2.382147 1.380166 0.000000 20 C 2.396109 2.731780 2.385080 1.369300 0.000000 21 C 3.618086 4.776359 5.095140 4.359619 3.052389 22 C 4.639437 5.856526 6.295965 5.645391 4.385790 23 C 6.642737 7.909398 8.526927 8.007594 6.782562 24 C 6.752797 7.920936 8.319735 7.636277 6.439419 25 C 8.074952 9.173096 9.463592 8.710399 7.569685 26 C 9.201973 10.343964 10.727243 10.033686 8.878170 27 C 10.442135 11.533679 11.834275 11.090912 9.977951 28 C 10.691884 11.687610 11.826047 10.991703 9.952150 29 C 9.744137 10.670043 10.696619 9.801399 8.807897 30 C 8.406624 9.377289 9.464956 8.595517 7.547461 31 C 12.055944 13.012901 13.095600 12.236518 11.239499 32 H 4.639613 4.685575 4.857652 4.890269 4.799998 33 H 4.056550 5.136211 6.054487 6.014127 5.108661 34 H 1.083201 2.136591 3.404169 3.866539 3.393435 35 H 3.403047 2.142989 1.089149 2.176135 3.390166 36 H 3.991726 4.933326 4.949668 3.989057 2.740713 37 H 7.513191 8.792611 9.487280 9.030044 7.814460 38 H 9.228303 10.433064 10.947569 10.341899 9.151943 39 H 11.324356 12.443619 12.803869 12.097886 10.971367 40 H 10.163366 10.994754 10.887663 9.931984 9.024751 41 H 7.731790 8.627367 8.603933 7.672976 6.670158 42 H 4.038835 4.978575 5.062483 4.154720 2.933577 43 H 4.374857 5.592604 6.074996 5.439423 4.164725 21 22 23 24 25 21 C 0.000000 22 C 1.380071 0.000000 23 C 3.794840 2.431586 0.000000 24 C 3.530396 2.226056 1.403019 0.000000 25 C 4.806703 3.603152 2.544086 1.465286 0.000000 26 C 6.021419 4.725979 3.002812 2.502033 1.402800 27 C 7.222961 5.984686 4.386790 3.770896 2.422790 28 C 7.426934 6.336291 5.207040 4.263476 2.798332 29 C 6.485542 5.554401 4.963038 3.754619 2.422837 30 C 5.119393 4.171561 3.792423 2.478328 1.403412 31 C 8.803390 7.745803 6.605685 5.688100 4.222968 32 H 6.533174 7.740253 9.779687 9.931945 11.266589 33 H 4.652138 5.262812 6.573162 7.190992 8.630198 34 H 3.915667 4.709711 6.421625 6.752839 8.134582 35 H 6.147667 7.326269 9.532124 9.297409 10.397369 36 H 1.084999 2.084962 4.462331 3.870666 4.928712 37 H 4.842070 3.495371 1.081602 2.236647 2.927983 38 H 6.194552 4.833457 2.688910 2.736931 2.166056 39 H 8.155715 6.872143 5.038952 4.647221 3.406732 40 H 6.972928 6.200230 5.911529 4.624683 3.407464 41 H 4.494822 3.786343 4.071806 2.670235 2.149308 42 H 2.683763 3.809368 5.953989 5.780767 6.968740 43 H 2.784450 3.414088 5.049309 5.266989 6.580615 26 27 28 29 30 26 C 0.000000 27 C 1.384628 0.000000 28 C 2.411794 1.403421 0.000000 29 C 2.792030 2.430760 1.404093 0.000000 30 C 2.418421 2.791769 2.411575 1.383837 0.000000 31 C 3.713400 2.448880 1.424637 2.450707 3.713900 32 H 12.394450 13.643333 13.874275 12.881781 11.556041 33 H 9.463629 10.816264 11.395230 10.720107 9.354920 34 H 9.148293 10.440415 10.827108 9.991485 8.635937 35 H 11.666239 12.739766 12.682953 11.529825 10.339254 36 H 6.254917 7.331141 7.328842 6.238153 4.937177 37 H 2.860687 4.191079 5.246990 5.290757 4.308391 38 H 1.085048 2.130553 3.388780 3.877002 3.408394 39 H 2.147309 1.084344 2.158880 3.412447 3.876093 40 H 3.876613 3.412260 2.159188 1.084606 2.147423 41 H 3.397223 3.876093 3.398610 2.145874 1.084406 42 H 8.145585 9.299468 9.439832 8.449146 7.165571 43 H 7.553737 8.811627 9.209615 8.435274 7.114176 31 32 33 34 35 31 C 0.000000 32 H 15.228108 0.000000 33 H 12.808403 4.164136 0.000000 34 H 12.216495 4.935180 3.589743 0.000000 35 H 13.919422 5.386611 6.996895 4.274237 0.000000 36 H 8.643663 6.717002 5.448322 4.528300 5.949217 37 H 6.572165 10.621517 7.176779 7.186565 10.484562 38 H 4.577371 12.383865 9.172723 9.049497 11.911346 39 H 2.671273 14.521893 11.522218 11.255484 13.715348 40 H 2.673236 13.233796 11.363234 10.509576 11.666140 41 H 4.593563 10.819421 8.944517 8.074370 9.456517 42 H 10.759783 4.605696 3.834703 4.499764 6.087030 43 H 10.581410 5.162516 2.768057 4.406562 7.144853 36 37 38 39 40 36 H 0.000000 37 H 5.541056 0.000000 38 H 6.601265 2.178673 0.000000 39 H 8.330651 4.630427 2.454524 0.000000 40 H 6.568028 6.318442 4.961553 4.306502 0.000000 41 H 4.132260 4.798636 4.301444 4.960432 2.480024 42 H 2.718351 6.914616 8.294014 10.217174 8.813606 43 H 3.393096 5.857555 7.480495 9.613711 8.997316 41 42 43 41 H 0.000000 42 H 6.461500 0.000000 43 H 6.643134 1.781815 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): 0.3450232 0.0570252 0.0542936 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 2809.4520929535 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-23567.chk" B after Tr= -0.000001 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 4.00D-15 for 2505. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2151 455. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2505. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 2669 2460. Error on total polarization charges = 0.00968 SCF Done: E(RM06L) = -1754.61722688 A.U. after 4 cycles NFock= 4 Conv=0.30D-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 -0.000001401 0.000000175 0.000000545 2 9 0.000001986 -0.000000054 -0.000000745 3 9 0.000002127 -0.000000734 -0.000000206 4 8 -0.000000176 -0.000000577 0.000000431 5 1 -0.000000296 -0.000000076 0.000000137 6 7 0.000001084 -0.000002459 0.000001241 7 7 0.000001499 -0.000002220 0.000000793 8 7 0.000001239 -0.000001938 0.000001017 9 7 -0.000000591 0.000000509 -0.000000108 10 7 -0.000002531 0.000002866 -0.000001052 11 6 0.000002217 -0.000002558 0.000001067 12 6 0.000000467 -0.000002058 0.000001221 13 6 0.000000732 -0.000001490 0.000000801 14 6 0.000000509 -0.000000683 0.000000265 15 6 0.000001345 -0.000000520 -0.000000092 16 6 0.000001272 -0.000000322 -0.000000296 17 6 0.000002017 -0.000000187 -0.000000627 18 6 0.000002729 -0.000000347 -0.000000934 19 6 0.000002789 -0.000000082 -0.000000783 20 6 0.000002107 -0.000000629 -0.000000408 21 6 0.000000282 -0.000000196 0.000000071 22 6 -0.000000549 0.000000168 0.000000045 23 6 -0.000002067 0.000000684 0.000000194 24 6 -0.000001372 0.000000887 -0.000000080 25 6 -0.000001661 0.000001266 -0.000000283 26 6 -0.000002526 0.000001541 -0.000000141 27 6 -0.000002751 0.000001945 -0.000000328 28 6 -0.000002116 0.000002093 -0.000000677 29 6 -0.000001261 0.000001845 -0.000000814 30 6 -0.000001042 0.000001413 -0.000000616 31 6 -0.000002347 0.000002530 -0.000000864 32 1 0.000002519 -0.000002793 0.000000998 33 1 -0.000000063 -0.000001952 0.000001376 34 1 0.000000718 -0.000000285 -0.000000075 35 1 0.000003316 -0.000000062 -0.000001198 36 1 0.000000819 -0.000000137 -0.000000209 37 1 -0.000002671 0.000000874 0.000000389 38 1 -0.000003030 0.000001424 0.000000153 39 1 -0.000003415 0.000002141 -0.000000209 40 1 -0.000000770 0.000001972 -0.000001079 41 1 -0.000000382 0.000001236 -0.000000711 42 1 0.000001160 -0.000001575 0.000000676 43 1 0.000000082 -0.000001631 0.000001113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003415 RMS 0.000001405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000035 Search for a local minimum. Step number 37 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 37 DE= 2.18D-11 DEPred=-2.08D-12 R=-1.05D+01 Trust test=-1.05D+01 RLast= 1.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00243 0.00563 0.00674 0.00955 0.01140 Eigenvalues --- 0.01246 0.01521 0.01581 0.01672 0.01799 Eigenvalues --- 0.01805 0.01829 0.01980 0.02040 0.02047 Eigenvalues --- 0.02063 0.02120 0.02127 0.02136 0.02170 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02247 Eigenvalues --- 0.02274 0.02287 0.02383 0.02440 0.02455 Eigenvalues --- 0.02465 0.02989 0.03604 0.04609 0.05311 Eigenvalues --- 0.05528 0.05931 0.06582 0.07108 0.07535 Eigenvalues --- 0.08495 0.08555 0.09205 0.12677 0.13354 Eigenvalues --- 0.15205 0.15419 0.15863 0.15982 0.15999 Eigenvalues --- 0.16002 0.16005 0.16032 0.16054 0.16158 Eigenvalues --- 0.16461 0.17487 0.20341 0.21423 0.22119 Eigenvalues --- 0.22927 0.23148 0.23389 0.23631 0.23914 Eigenvalues --- 0.24041 0.24220 0.24639 0.24940 0.24968 Eigenvalues --- 0.25046 0.25138 0.25897 0.26092 0.26271 Eigenvalues --- 0.26767 0.30730 0.32201 0.33807 0.34073 Eigenvalues --- 0.34269 0.34652 0.34855 0.35029 0.35108 Eigenvalues --- 0.35145 0.35185 0.35284 0.35486 0.35675 Eigenvalues --- 0.35842 0.36353 0.36860 0.37828 0.39655 Eigenvalues --- 0.40468 0.41384 0.41638 0.41836 0.42320 Eigenvalues --- 0.43343 0.43859 0.44380 0.45112 0.45411 Eigenvalues --- 0.45886 0.46525 0.46670 0.46843 0.48885 Eigenvalues --- 0.49028 0.50931 0.51207 0.51539 0.52212 Eigenvalues --- 0.53108 0.54137 0.54613 0.55027 0.56122 Eigenvalues --- 0.59049 0.65764 1.22447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.86200603D-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= 2.42780815D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000210 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 3.37611 -0.00000 0.00000 -0.00000 -0.00000 3.37611 R2 3.19210 -0.00000 0.00000 -0.00000 -0.00000 3.19210 R3 2.55260 0.00000 0.00000 0.00000 0.00000 2.55260 R4 2.59534 0.00000 0.00000 0.00000 0.00000 2.59534 R5 1.82744 0.00000 0.00000 0.00000 0.00000 1.82744 R6 2.67661 0.00000 0.00000 -0.00000 -0.00000 2.67661 R7 2.57146 -0.00000 0.00000 -0.00000 -0.00000 2.57146 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.57349 -0.00000 0.00000 -0.00000 -0.00000 2.57349 R10 2.50387 0.00000 0.00000 0.00000 0.00000 2.50387 R11 2.55155 -0.00000 0.00000 -0.00000 -0.00000 2.55155 R12 2.72704 -0.00000 0.00000 -0.00000 -0.00000 2.72704 R13 2.54021 -0.00000 0.00000 0.00000 0.00000 2.54021 R14 2.53741 -0.00000 0.00000 -0.00000 -0.00000 2.53741 R15 2.20883 -0.00000 0.00000 -0.00000 -0.00000 2.20883 R16 2.04357 0.00000 0.00000 -0.00000 -0.00000 2.04357 R17 2.04128 0.00000 0.00000 0.00000 0.00000 2.04128 R18 2.93074 -0.00000 0.00000 -0.00000 -0.00000 2.93074 R19 2.05664 0.00000 0.00000 0.00000 0.00000 2.05664 R20 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R21 2.94909 -0.00000 0.00000 -0.00000 -0.00000 2.94909 R22 2.79108 0.00000 0.00000 0.00000 0.00000 2.79108 R23 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R24 2.63511 0.00000 0.00000 0.00000 0.00000 2.63511 R25 2.62340 0.00000 0.00000 0.00000 0.00000 2.62340 R26 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R27 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R28 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R29 2.05819 0.00000 0.00000 0.00000 0.00000 2.05819 R30 2.58760 0.00000 0.00000 0.00000 0.00000 2.58760 R31 2.60796 -0.00000 0.00000 -0.00000 -0.00000 2.60796 R32 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R33 2.65132 -0.00000 0.00000 0.00000 0.00000 2.65132 R34 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R35 2.76899 -0.00000 0.00000 -0.00000 -0.00000 2.76899 R36 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R37 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R38 2.61657 -0.00000 0.00000 -0.00000 -0.00000 2.61657 R39 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 R40 2.65208 -0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R42 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R43 2.69217 0.00000 0.00000 0.00000 0.00000 2.69217 R44 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R45 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.54884 -0.00000 0.00000 -0.00000 -0.00000 1.54884 A2 1.89608 -0.00000 0.00000 0.00000 0.00000 1.89608 A3 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A4 1.77504 0.00000 0.00000 0.00000 0.00000 1.77504 A5 1.91580 -0.00000 0.00000 -0.00000 -0.00000 1.91580 A6 2.10579 0.00000 0.00000 0.00000 0.00000 2.10579 A7 2.25385 -0.00000 0.00000 -0.00000 -0.00000 2.25385 A8 1.95273 -0.00000 0.00000 -0.00000 -0.00000 1.95273 A9 2.02160 -0.00000 0.00000 0.00000 0.00000 2.02160 A10 2.14702 -0.00000 0.00000 0.00000 0.00000 2.14702 A11 2.11452 0.00000 0.00000 0.00000 0.00000 2.11452 A12 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A13 2.21871 -0.00000 0.00000 -0.00000 -0.00000 2.21871 A14 2.13494 -0.00000 0.00000 -0.00000 -0.00000 2.13494 A15 1.94375 -0.00000 0.00000 -0.00000 -0.00000 1.94375 A16 1.88171 0.00000 0.00000 0.00000 0.00000 1.88171 A17 1.91145 0.00000 0.00000 0.00000 0.00000 1.91145 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.88666 0.00000 0.00000 0.00000 0.00000 1.88666 A20 1.91214 -0.00000 0.00000 0.00000 0.00000 1.91214 A21 1.81921 0.00000 0.00000 0.00000 0.00000 1.81921 A22 1.94300 -0.00000 0.00000 -0.00000 -0.00000 1.94300 A23 1.95895 0.00000 0.00000 0.00000 0.00000 1.95895 A24 1.89902 -0.00000 0.00000 -0.00000 -0.00000 1.89902 A25 1.93123 -0.00000 0.00000 -0.00000 -0.00000 1.93123 A26 1.91023 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0.00000 -0.00000 -0.00000 2.09196 A64 2.09352 -0.00000 0.00000 0.00000 0.00000 2.09352 A65 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A66 2.09572 0.00000 0.00000 -0.00000 -0.00000 2.09572 A67 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A68 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A69 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A70 2.10737 0.00000 0.00000 -0.00000 -0.00000 2.10737 A71 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A72 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A74 3.14176 -0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 -0.01462 0.00000 0.00000 0.00000 0.00000 -0.01462 D2 3.06957 0.00000 0.00000 0.00000 0.00000 3.06957 D3 0.00536 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D4 3.13752 -0.00000 0.00000 -0.00000 -0.00000 3.13752 D5 -2.98219 0.00000 0.00000 0.00000 0.00000 -2.98218 D6 -0.93784 0.00000 0.00000 0.00000 0.00000 -0.93784 D7 1.21029 0.00000 0.00000 0.00000 0.00000 1.21029 D8 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0.00000 0.00000 1.00439 D45 0.20843 0.00000 0.00000 0.00000 0.00000 0.20843 D46 -2.95860 0.00000 0.00000 0.00000 0.00000 -2.95860 D47 -1.81572 -0.00000 0.00000 0.00000 0.00000 -1.81572 D48 1.30044 -0.00000 0.00000 0.00000 0.00000 1.30044 D49 2.37489 0.00000 0.00000 0.00000 0.00000 2.37489 D50 -0.79214 0.00000 0.00000 0.00000 0.00000 -0.79214 D51 -3.04056 0.00000 0.00000 -0.00000 -0.00000 -3.04056 D52 0.04455 0.00000 0.00000 0.00000 0.00000 0.04455 D53 -0.01759 -0.00000 0.00000 -0.00000 -0.00000 -0.01759 D54 3.06753 -0.00000 0.00000 -0.00000 -0.00000 3.06753 D55 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D56 3.06894 0.00000 0.00000 0.00000 0.00000 3.06894 D57 -3.03136 -0.00000 0.00000 -0.00000 -0.00000 -3.03136 D58 0.04824 0.00000 0.00000 0.00000 0.00000 0.04824 D59 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D60 -0.03639 -0.00000 0.00000 -0.00000 -0.00000 -0.03639 D61 0.05688 -0.00000 0.00000 -0.00000 -0.00000 0.05688 D62 -3.12299 -0.00000 0.00000 -0.00000 -0.00000 -3.12299 D63 -3.12012 0.00000 0.00000 0.00000 0.00000 -3.12012 D64 0.05964 -0.00000 0.00000 -0.00000 -0.00000 0.05964 D65 0.06019 0.00000 0.00000 0.00000 0.00000 0.06019 D66 -3.04324 -0.00000 0.00000 -0.00000 -0.00000 -3.04324 D67 -0.02942 0.00000 0.00000 0.00000 0.00000 -0.02942 D68 3.07215 0.00000 0.00000 0.00000 0.00000 3.07215 D69 3.05373 0.00000 0.00000 0.00000 0.00000 3.05373 D70 -0.02441 -0.00000 0.00000 -0.00000 -0.00000 -0.02441 D71 0.03410 0.00000 0.00000 0.00000 0.00000 0.03410 D72 3.11330 -0.00000 0.00000 0.00000 0.00000 3.11330 D73 -3.08250 0.00000 0.00000 0.00000 0.00000 -3.08250 D74 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D75 0.00486 0.00000 0.00000 0.00000 0.00000 0.00486 D76 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D77 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D78 0.00884 -0.00000 0.00000 -0.00000 -0.00000 0.00884 D79 -3.08543 -0.00000 0.00000 -0.00000 -0.00000 -3.08543 D80 0.05320 -0.00000 0.00000 -0.00000 -0.00000 0.05320 D81 0.06284 0.00000 0.00000 0.00000 0.00000 0.06284 D82 -3.08172 0.00000 0.00000 0.00000 0.00000 -3.08172 D83 3.14029 -0.00000 0.00000 -0.00000 -0.00000 3.14029 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 -3.13428 -0.00000 0.00000 -0.00000 -0.00000 -3.13428 D87 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D88 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 D89 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D90 3.14022 -0.00000 0.00000 -0.00000 -0.00000 3.14022 D91 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D93 3.13538 0.00000 0.00000 -0.00000 -0.00000 3.13538 D94 -0.00415 0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 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 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D100 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D101 3.14040 -0.00000 0.00000 -0.00000 -0.00000 3.14040 D102 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D103 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 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 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.203004D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175962 5.357288 7.775221 2 9 0 0.039405 7.367733 1.070631 3 9 0 2.829271 10.167661 4.825037 4 8 0 2.569316 5.935558 5.052300 5 1 0 1.619742 5.752633 5.048033 6 7 0 4.945933 6.168569 1.651674 7 7 0 4.798789 8.215011 2.635925 8 7 0 4.641411 7.222429 3.554948 9 7 0 1.773143 7.738234 8.786738 10 7 0 0.082699 9.097374 16.079639 11 6 0 4.981368 7.522584 1.521113 12 6 0 4.720372 6.019792 2.946241 13 6 0 4.279763 7.531729 4.917313 14 6 0 2.760206 7.335116 5.157145 15 6 0 1.972728 8.099986 4.047958 16 6 0 1.291156 7.382840 3.062872 17 6 0 0.697460 8.074008 2.015477 18 6 0 0.724654 9.467921 1.939756 19 6 0 1.427005 10.159639 2.905721 20 6 0 2.046298 9.487051 3.925076 21 6 0 2.370740 7.854589 6.483764 22 6 0 2.086706 7.135439 7.626892 23 6 0 1.806374 5.512884 9.416121 24 6 0 1.626387 6.854086 9.786585 25 6 0 1.295659 7.315178 11.137539 26 6 0 1.202046 6.420518 12.213954 27 6 0 0.890006 6.872948 13.484833 28 6 0 0.665100 8.241126 13.701847 29 6 0 0.757446 9.145120 12.631452 30 6 0 1.070084 8.681430 11.365650 31 6 0 0.345096 8.711459 15.007977 32 1 0 5.156256 8.019069 0.576460 33 1 0 4.611182 5.090758 3.486427 34 1 0 1.257476 6.300170 3.066620 35 1 0 0.163144 9.958258 1.145702 36 1 0 2.317799 8.932537 6.595339 37 1 0 1.725757 4.634263 10.041732 38 1 0 1.378350 5.360113 12.066346 39 1 0 0.820462 6.176376 14.312935 40 1 0 0.583394 10.202042 12.801721 41 1 0 1.144028 9.372112 10.532928 42 1 0 4.565396 8.563795 5.111501 43 1 0 4.819434 6.868571 5.597861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318353 0.000000 3 F 5.680677 5.451469 0.000000 4 O 2.811302 4.930037 4.246165 0.000000 5 H 2.811269 4.574466 4.583139 0.967042 0.000000 6 N 6.769693 5.084253 5.526593 4.155341 4.771981 7 N 6.438802 5.081315 3.533279 4.000666 4.689127 8 N 5.231433 5.231769 3.683934 2.862111 3.676967 9 N 2.618078 7.917160 4.765773 4.222506 4.236042 10 N 9.345231 15.108403 11.634227 11.738081 11.629536 11 C 7.188371 4.964868 4.748038 4.561352 5.183862 12 C 5.498361 5.219801 4.930614 3.011581 3.755371 13 C 4.161947 5.727521 3.010080 2.343419 3.202808 14 C 3.332786 4.909523 2.852785 1.416401 1.953667 15 C 4.632082 3.624694 2.369134 2.459547 2.575814 16 C 5.204995 2.352899 3.636791 2.772389 2.589673 17 C 6.537674 1.350776 4.101418 4.159219 3.928840 18 C 7.283972 2.373969 3.639217 5.056510 4.926046 19 C 6.880083 3.617696 2.377013 4.873965 4.903912 20 C 5.647599 4.082522 1.373392 3.762616 3.922864 21 C 2.818211 5.913896 2.883041 2.402333 2.653967 22 C 1.786558 6.872406 4.194778 2.881172 2.963228 23 C 1.689189 8.729825 6.617501 4.450131 4.378642 24 C 2.566714 8.874130 6.086351 4.913884 4.864886 25 C 3.989167 10.145125 7.094809 6.368335 6.295130 26 C 4.667046 11.243780 8.443047 7.307113 7.209089 27 C 6.045708 12.453142 9.466148 8.649069 8.542085 28 C 6.761962 12.676826 9.337715 9.151849 9.054967 29 C 6.320035 11.718672 8.141140 8.427793 8.352291 30 C 5.016380 10.429550 6.934208 7.045985 6.985146 31 C 8.180177 14.005308 10.582245 10.572052 10.468040 32 H 8.233431 5.181757 5.299218 5.573726 6.135033 33 H 4.939138 5.649941 5.544550 2.708295 3.438808 34 H 4.889127 2.570479 4.529907 2.407653 2.087350 35 H 8.316903 2.594565 4.548581 6.101908 5.919218 36 H 3.767578 6.177547 2.218356 3.380253 3.604612 37 H 2.421265 9.528709 7.684409 5.224882 5.118497 38 H 4.364625 11.257400 8.812165 7.137673 7.033424 39 H 6.726812 13.318709 10.487416 9.427399 9.308965 40 H 7.160560 12.080882 8.286895 9.066438 8.999496 41 H 4.978820 9.735131 6.004411 6.624094 6.588703 42 H 4.804839 6.184156 2.380878 3.300828 4.072289 43 H 3.743369 6.602549 3.929631 2.496233 3.433024 6 7 8 9 10 6 N 0.000000 7 N 2.275594 0.000000 8 N 2.196771 1.361834 0.000000 9 N 7.964897 6.871270 5.988710 0.000000 10 N 15.504680 14.274226 13.459761 7.608631 0.000000 11 C 1.360757 1.324989 2.083782 7.945345 15.441101 12 C 1.322466 2.218430 1.350220 6.763919 14.264139 13 C 3.600887 2.437416 1.443086 4.615001 12.027639 14 C 4.292617 3.359552 2.473594 3.782954 11.383122 15 C 4.279311 3.161280 2.852199 4.756756 12.219997 16 C 4.101626 3.630191 3.389997 5.755106 13.184696 17 C 4.670394 4.150390 4.318554 6.864387 14.114739 18 C 5.365437 4.318914 4.795004 7.139489 14.159297 19 C 5.466638 3.901704 4.402398 6.369409 13.284867 20 C 4.958685 3.294875 3.464119 5.173851 12.318319 21 C 5.729169 4.564120 3.759460 2.382089 9.942860 22 C 6.694270 5.781922 4.807787 1.344219 8.905850 23 C 8.400797 7.888416 6.731518 2.312879 7.760290 24 C 8.812837 7.940289 6.932485 1.342739 6.856956 25 C 10.228433 9.238997 8.288447 2.435823 5.391831 26 C 11.209011 10.387272 9.351507 3.715957 4.833427 27 C 12.528781 11.609416 10.620631 4.858060 3.511813 28 C 12.954833 11.812819 10.945700 5.063493 2.593501 29 C 12.122657 10.821651 10.058074 4.218151 3.513909 30 C 10.756301 9.504151 8.711494 2.834555 4.834214 31 C 14.353565 13.158629 12.322638 6.456803 1.168863 32 H 2.150506 2.099421 3.125874 8.884423 16.347852 33 H 2.154079 3.243380 2.132986 6.569390 13.969578 34 H 3.952735 4.048829 3.541192 5.920615 13.362002 35 H 6.123138 5.171932 5.774435 8.118253 14.958946 36 H 6.243911 4.727274 4.191375 2.554455 9.745501 37 H 9.116836 8.781302 7.568224 3.348416 7.686047 38 H 11.038417 10.429894 9.303746 4.070277 5.634922 39 H 13.316423 12.503428 11.464213 5.821156 3.492530 40 H 12.634247 11.183079 10.528458 4.858595 3.495101 41 H 10.178106 8.778315 8.095988 2.472756 5.654017 42 H 4.225200 2.510896 2.056186 4.688880 11.860832 43 H 4.009788 3.253674 2.080962 4.495012 11.716308 11 12 13 14 15 11 C 0.000000 12 C 2.087461 0.000000 13 C 3.467926 2.522938 0.000000 14 C 4.264907 3.234257 1.550880 0.000000 15 C 3.971178 3.618085 2.530041 1.560591 0.000000 16 C 4.001776 3.692022 3.520353 2.558586 1.396149 17 C 4.347451 4.611936 4.641941 3.830269 2.399575 18 C 4.698852 5.372929 5.025285 4.363934 2.805967 19 C 4.637315 5.290203 4.369284 3.850230 2.417579 20 C 4.272329 4.486722 3.129885 2.580404 1.394439 21 C 5.617251 4.626156 2.490456 1.476975 2.480279 22 C 6.768271 5.485377 3.508327 2.567708 3.708384 23 C 8.743605 7.113908 5.516580 4.729609 5.961371 24 C 8.945435 7.553747 5.586538 4.790475 5.882521 25 C 10.300637 8.972404 6.902389 6.157143 7.164950 26 C 11.394502 9.921174 7.996755 7.284429 8.372458 27 C 12.660643 11.245510 9.237253 8.547610 9.577709 28 C 12.942826 11.707374 9.525600 8.844335 9.743068 29 C 11.996407 10.921344 8.632363 7.946851 8.731872 30 C 10.656265 9.554861 7.294169 6.573782 7.396043 31 C 14.310973 13.110056 10.894717 10.235525 11.097076 32 H 1.081412 3.130969 4.455193 5.214549 4.710913 33 H 3.148536 1.080198 2.848792 3.354780 4.041313 34 H 4.213106 3.476314 3.751803 2.774816 2.171163 35 H 5.411905 6.286635 6.087663 5.451356 3.892410 36 H 5.901723 5.250938 2.937232 2.194511 2.702103 37 H 9.567776 7.825177 6.417002 5.676608 6.928027 38 H 11.351650 9.735533 8.015160 7.317597 8.494395 39 H 13.518733 12.018134 10.103537 9.430471 10.507034 40 H 12.400556 11.477643 9.108106 8.449694 9.109185 41 H 9.967885 9.032502 6.689915 5.971635 6.660321 42 H 3.761388 3.344296 1.088327 2.184135 2.840452 43 H 4.132050 2.785916 1.092780 2.156922 3.467322 16 17 18 19 20 16 C 0.000000 17 C 1.388245 0.000000 18 C 2.435134 1.396232 0.000000 19 C 2.784558 2.382147 1.380167 0.000000 20 C 2.396109 2.731780 2.385080 1.369300 0.000000 21 C 3.618086 4.776358 5.095140 4.359620 3.052389 22 C 4.639438 5.856526 6.295965 5.645392 4.385790 23 C 6.642737 7.909398 8.526926 8.007594 6.782562 24 C 6.752797 7.920936 8.319734 7.636276 6.439419 25 C 8.074951 9.173095 9.463592 8.710398 7.569684 26 C 9.201972 10.343963 10.727242 10.033685 8.878169 27 C 10.442134 11.533679 11.834274 11.090912 9.977951 28 C 10.691883 11.687609 11.826046 10.991702 9.952150 29 C 9.744136 10.670042 10.696618 9.801398 8.807897 30 C 8.406624 9.377289 9.464955 8.595516 7.547461 31 C 12.055944 13.012900 13.095599 12.236517 11.239499 32 H 4.639615 4.685579 4.857658 4.890277 4.800003 33 H 4.056552 5.136214 6.054490 6.014130 5.108662 34 H 1.083201 2.136591 3.404169 3.866540 3.393435 35 H 3.403047 2.142989 1.089149 2.176135 3.390166 36 H 3.991726 4.933326 4.949667 3.989057 2.740712 37 H 7.513190 8.792611 9.487279 9.030043 7.814460 38 H 9.228302 10.433063 10.947568 10.341899 9.151943 39 H 11.324355 12.443618 12.803867 12.097885 10.971366 40 H 10.163365 10.994753 10.887662 9.931983 9.024751 41 H 7.731790 8.627367 8.603933 7.672976 6.670158 42 H 4.038834 4.978572 5.062481 4.154718 2.933574 43 H 4.374858 5.592604 6.074996 5.439423 4.164724 21 22 23 24 25 21 C 0.000000 22 C 1.380070 0.000000 23 C 3.794840 2.431586 0.000000 24 C 3.530396 2.226056 1.403019 0.000000 25 C 4.806702 3.603152 2.544086 1.465286 0.000000 26 C 6.021419 4.725978 3.002812 2.502033 1.402800 27 C 7.222961 5.984686 4.386790 3.770896 2.422790 28 C 7.426933 6.336291 5.207040 4.263476 2.798332 29 C 6.485542 5.554401 4.963038 3.754619 2.422837 30 C 5.119393 4.171561 3.792423 2.478328 1.403412 31 C 8.803390 7.745803 6.605685 5.688100 4.222968 32 H 6.533176 7.740254 9.779687 9.931946 11.266590 33 H 4.652136 5.262808 6.573157 7.190988 8.630194 34 H 3.915667 4.709711 6.421625 6.752839 8.134582 35 H 6.147667 7.326269 9.532124 9.297409 10.397368 36 H 1.084999 2.084962 4.462330 3.870666 4.928712 37 H 4.842070 3.495371 1.081602 2.236647 2.927983 38 H 6.194552 4.833457 2.688910 2.736931 2.166056 39 H 8.155715 6.872143 5.038952 4.647220 3.406732 40 H 6.972928 6.200230 5.911529 4.624683 3.407464 41 H 4.494822 3.786343 4.071806 2.670235 2.149308 42 H 2.683764 3.809369 5.953991 5.780769 6.968742 43 H 2.784449 3.414086 5.049309 5.266988 6.580614 26 27 28 29 30 26 C 0.000000 27 C 1.384628 0.000000 28 C 2.411794 1.403421 0.000000 29 C 2.792030 2.430760 1.404093 0.000000 30 C 2.418421 2.791769 2.411575 1.383837 0.000000 31 C 3.713400 2.448880 1.424637 2.450707 3.713900 32 H 12.394451 13.643334 13.874277 12.881784 11.556044 33 H 9.463624 10.816259 11.395226 10.720103 9.354916 34 H 9.148293 10.440415 10.827108 9.991485 8.635937 35 H 11.666238 12.739765 12.682952 11.529824 10.339254 36 H 6.254916 7.331141 7.328841 6.238153 4.937177 37 H 2.860687 4.191079 5.246990 5.290757 4.308391 38 H 1.085048 2.130553 3.388780 3.877002 3.408394 39 H 2.147309 1.084344 2.158880 3.412447 3.876093 40 H 3.876613 3.412260 2.159188 1.084606 2.147423 41 H 3.397223 3.876093 3.398610 2.145874 1.084406 42 H 8.145588 9.299470 9.439834 8.449147 7.165572 43 H 7.553736 8.811626 9.209613 8.435272 7.114174 31 32 33 34 35 31 C 0.000000 32 H 15.228110 0.000000 33 H 12.808398 4.164136 0.000000 34 H 12.216495 4.935180 3.589744 0.000000 35 H 13.919421 5.386618 6.996899 4.274237 0.000000 36 H 8.643663 6.717005 5.448321 4.528299 5.949217 37 H 6.572164 10.621516 7.176773 7.186565 10.484561 38 H 4.577371 12.383865 9.172718 9.049496 11.911345 39 H 2.671273 14.521893 11.522213 11.255484 13.715347 40 H 2.673236 13.233799 11.363230 10.509576 11.666140 41 H 4.593563 10.819424 8.944513 8.074370 9.456516 42 H 10.759785 4.605696 3.834703 4.499763 6.087028 43 H 10.581409 5.162515 2.768057 4.406564 7.144853 36 37 38 39 40 36 H 0.000000 37 H 5.541055 0.000000 38 H 6.601265 2.178673 0.000000 39 H 8.330650 4.630427 2.454524 0.000000 40 H 6.568027 6.318442 4.961553 4.306502 0.000000 41 H 4.132260 4.798635 4.301444 4.960432 2.480024 42 H 2.718352 6.914618 8.294017 10.217176 8.813608 43 H 3.393095 5.857555 7.480495 9.613710 8.997314 41 42 43 41 H 0.000000 42 H 6.461501 0.000000 43 H 6.643132 1.781815 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): 0.3450231 0.0570252 0.0542936 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 2809.4521043220 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-23567.chk" B after Tr= 0.000001 -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 3.33D-15 for 1877. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2300 2121. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2480 1722. Error on total polarization charges = 0.00968 SCF Done: E(RM06L) = -1754.61722688 A.U. after 4 cycles NFock= 4 Conv=0.43D-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 -0.000001544 0.000000149 0.000000294 2 9 0.000002017 0.000000010 -0.000000693 3 9 0.000002038 -0.000000801 -0.000000355 4 8 -0.000000180 -0.000000573 0.000000499 5 1 -0.000000287 -0.000000078 0.000000187 6 7 0.000001234 -0.000002485 0.000001324 7 7 0.000002241 -0.000002187 0.000000859 8 7 0.000000820 -0.000001963 0.000000909 9 7 -0.000000607 0.000000655 -0.000000250 10 7 -0.000002534 0.000002871 -0.000001043 11 6 0.000001615 -0.000002465 0.000001005 12 6 0.000000765 -0.000002143 0.000001253 13 6 0.000000622 -0.000001496 0.000000753 14 6 0.000000501 -0.000000609 0.000000255 15 6 0.000001241 -0.000000371 -0.000000276 16 6 0.000001298 -0.000000259 -0.000000254 17 6 0.000002037 -0.000000166 -0.000000620 18 6 0.000002855 -0.000000032 -0.000000802 19 6 0.000002761 -0.000000883 -0.000000770 20 6 0.000002060 -0.000000322 -0.000000389 21 6 0.000000318 -0.000000183 -0.000000061 22 6 -0.000000454 0.000000185 0.000000097 23 6 -0.000001919 0.000000652 0.000000390 24 6 -0.000001477 0.000000779 0.000000005 25 6 -0.000001688 0.000001295 -0.000000238 26 6 -0.000002532 0.000001525 -0.000000090 27 6 -0.000002756 0.000001949 -0.000000315 28 6 -0.000002120 0.000002112 -0.000000671 29 6 -0.000001259 0.000001841 -0.000000800 30 6 -0.000001045 0.000001454 -0.000000603 31 6 -0.000002343 0.000002519 -0.000000880 32 1 0.000002514 -0.000002790 0.000000996 33 1 -0.000000063 -0.000001938 0.000001371 34 1 0.000000717 -0.000000268 -0.000000085 35 1 0.000003328 -0.000000100 -0.000001163 36 1 0.000000808 -0.000000132 -0.000000196 37 1 -0.000002678 0.000000783 0.000000457 38 1 -0.000003022 0.000001391 0.000000142 39 1 -0.000003415 0.000002136 -0.000000209 40 1 -0.000000771 0.000001972 -0.000001081 41 1 -0.000000381 0.000001242 -0.000000727 42 1 0.000001160 -0.000001621 0.000000685 43 1 0.000000123 -0.000001655 0.000001094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003415 RMS 0.000001406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000045 Search for a local minimum. Step number 38 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 38 DE= -8.64D-12 DEPred=-2.20D-12 R= 3.92D+00 Trust test= 3.92D+00 RLast= 1.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00243 0.00568 0.00665 0.00955 0.01144 Eigenvalues --- 0.01249 0.01521 0.01581 0.01668 0.01799 Eigenvalues --- 0.01804 0.01829 0.01980 0.02040 0.02047 Eigenvalues --- 0.02064 0.02120 0.02127 0.02137 0.02170 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02246 Eigenvalues --- 0.02275 0.02287 0.02383 0.02441 0.02455 Eigenvalues --- 0.02466 0.03010 0.03599 0.04612 0.05313 Eigenvalues --- 0.05528 0.05926 0.06583 0.07107 0.07534 Eigenvalues --- 0.08496 0.08555 0.09209 0.12665 0.13435 Eigenvalues --- 0.15207 0.15397 0.15866 0.15982 0.15999 Eigenvalues --- 0.16002 0.16005 0.16033 0.16054 0.16162 Eigenvalues --- 0.16440 0.17495 0.20340 0.21421 0.22119 Eigenvalues --- 0.22931 0.23161 0.23350 0.23628 0.23921 Eigenvalues --- 0.24039 0.24205 0.24640 0.24939 0.24969 Eigenvalues --- 0.25046 0.25137 0.25899 0.26092 0.26269 Eigenvalues --- 0.26779 0.30682 0.32196 0.33802 0.34075 Eigenvalues --- 0.34269 0.34646 0.34856 0.35028 0.35109 Eigenvalues --- 0.35146 0.35184 0.35284 0.35485 0.35675 Eigenvalues --- 0.35848 0.36334 0.36858 0.37847 0.39639 Eigenvalues --- 0.40494 0.41388 0.41636 0.41827 0.42320 Eigenvalues --- 0.43329 0.43869 0.44417 0.45083 0.45414 Eigenvalues --- 0.45876 0.46528 0.46670 0.46875 0.48844 Eigenvalues --- 0.49031 0.50906 0.51201 0.51516 0.52200 Eigenvalues --- 0.53109 0.54135 0.54611 0.55059 0.56125 Eigenvalues --- 0.59056 0.65779 1.22443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-2.44751919D-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= 2.42568849D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000215 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 3.37611 0.00000 0.00000 0.00000 0.00000 3.37611 R2 3.19210 0.00000 0.00000 0.00000 0.00000 3.19210 R3 2.55260 -0.00000 0.00000 -0.00000 -0.00000 2.55260 R4 2.59534 -0.00000 0.00000 -0.00000 -0.00000 2.59533 R5 1.82744 0.00000 0.00000 0.00000 0.00000 1.82744 R6 2.67661 -0.00000 0.00000 0.00000 0.00000 2.67661 R7 2.57146 0.00000 0.00000 0.00000 0.00000 2.57146 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.57349 0.00000 0.00000 0.00000 0.00000 2.57349 R10 2.50387 -0.00000 0.00000 -0.00000 -0.00000 2.50387 R11 2.55155 0.00000 0.00000 0.00000 0.00000 2.55155 R12 2.72704 0.00000 0.00000 -0.00000 -0.00000 2.72704 R13 2.54021 0.00000 0.00000 -0.00000 -0.00000 2.54021 R14 2.53741 0.00000 0.00000 0.00000 0.00000 2.53741 R15 2.20883 0.00000 0.00000 0.00000 0.00000 2.20883 R16 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R17 2.04128 -0.00000 0.00000 -0.00000 -0.00000 2.04128 R18 2.93074 0.00000 0.00000 0.00000 0.00000 2.93074 R19 2.05664 -0.00000 0.00000 -0.00000 -0.00000 2.05664 R20 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R21 2.94909 0.00000 0.00000 0.00000 0.00000 2.94909 R22 2.79108 0.00000 0.00000 -0.00000 -0.00000 2.79108 R23 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R24 2.63511 -0.00000 0.00000 -0.00000 -0.00000 2.63511 R25 2.62340 -0.00000 0.00000 -0.00000 -0.00000 2.62340 R26 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R27 2.63850 -0.00000 0.00000 -0.00000 -0.00000 2.63850 R28 2.60814 -0.00000 0.00000 -0.00000 -0.00000 2.60814 R29 2.05819 -0.00000 0.00000 -0.00000 -0.00000 2.05819 R30 2.58760 -0.00000 0.00000 -0.00000 -0.00000 2.58760 R31 2.60796 0.00000 0.00000 0.00000 0.00000 2.60796 R32 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R33 2.65132 0.00000 0.00000 -0.00000 -0.00000 2.65132 R34 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R35 2.76899 0.00000 0.00000 0.00000 0.00000 2.76899 R36 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R37 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R38 2.61657 0.00000 0.00000 0.00000 0.00000 2.61657 R39 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 R40 2.65208 0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R42 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R43 2.69217 -0.00000 0.00000 -0.00000 -0.00000 2.69217 R44 2.61507 0.00000 0.00000 -0.00000 -0.00000 2.61507 R45 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.54884 0.00000 0.00000 0.00000 0.00000 1.54884 A2 1.89608 -0.00000 0.00000 -0.00000 -0.00000 1.89608 A3 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A4 1.77504 -0.00000 0.00000 -0.00000 -0.00000 1.77504 A5 1.91580 0.00000 0.00000 0.00000 0.00000 1.91580 A6 2.10579 -0.00000 0.00000 -0.00000 -0.00000 2.10579 A7 2.25385 0.00000 0.00000 0.00000 0.00000 2.25385 A8 1.95273 0.00000 0.00000 0.00000 0.00000 1.95273 A9 2.02160 -0.00000 0.00000 -0.00000 -0.00000 2.02160 A10 2.14702 0.00000 0.00000 0.00000 0.00000 2.14702 A11 2.11452 0.00000 0.00000 -0.00000 -0.00000 2.11452 A12 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A13 2.21871 0.00000 0.00000 0.00000 0.00000 2.21871 A14 2.13494 0.00000 0.00000 0.00000 0.00000 2.13494 A15 1.94375 0.00000 0.00000 0.00000 0.00000 1.94375 A16 1.88171 -0.00000 0.00000 -0.00000 -0.00000 1.88171 A17 1.91145 -0.00000 0.00000 -0.00000 -0.00000 1.91145 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.88666 -0.00000 0.00000 -0.00000 -0.00000 1.88666 A20 1.91214 0.00000 0.00000 -0.00000 -0.00000 1.91214 A21 1.81921 -0.00000 0.00000 -0.00000 -0.00000 1.81921 A22 1.94300 0.00000 0.00000 0.00000 0.00000 1.94300 A23 1.95895 -0.00000 0.00000 -0.00000 -0.00000 1.95895 A24 1.89902 0.00000 0.00000 0.00000 0.00000 1.89902 A25 1.93123 0.00000 0.00000 0.00000 0.00000 1.93123 A26 1.91023 0.00000 0.00000 0.00000 0.00000 1.91023 A27 2.08986 -0.00000 0.00000 -0.00000 -0.00000 2.08986 A28 2.12179 0.00000 0.00000 -0.00000 -0.00000 2.12179 A29 2.06522 -0.00000 0.00000 0.00000 0.00000 2.06522 A30 2.07759 -0.00000 0.00000 0.00000 0.00000 2.07759 A31 2.12486 0.00000 0.00000 -0.00000 -0.00000 2.12486 A32 2.07938 -0.00000 0.00000 -0.00000 -0.00000 2.07938 A33 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 A34 2.08696 -0.00000 0.00000 0.00000 0.00000 2.08696 A35 2.12896 -0.00000 0.00000 -0.00000 -0.00000 2.12896 A36 2.06270 -0.00000 0.00000 -0.00000 -0.00000 2.06270 A37 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A38 2.14955 0.00000 0.00000 0.00000 0.00000 2.14955 A39 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A40 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 A41 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A42 2.12979 -0.00000 0.00000 -0.00000 -0.00000 2.12979 A43 2.23316 -0.00000 0.00000 0.00000 0.00000 2.23316 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.00699 0.00000 0.00000 -0.00000 -0.00000 2.00699 A46 1.96746 -0.00000 0.00000 -0.00000 -0.00000 1.96746 A47 2.18601 -0.00000 0.00000 -0.00000 -0.00000 2.18601 A48 2.12825 0.00000 0.00000 0.00000 0.00000 2.12826 A49 1.95263 -0.00000 0.00000 -0.00000 -0.00000 1.95263 A50 2.09828 0.00000 0.00000 0.00000 0.00000 2.09828 A51 2.23223 0.00000 0.00000 0.00000 0.00000 2.23223 A52 2.00294 -0.00000 0.00000 0.00000 0.00000 2.00294 A53 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A54 2.18122 0.00000 0.00000 0.00000 0.00000 2.18122 A55 2.11979 0.00000 0.00000 0.00000 0.00000 2.11979 A56 2.08574 -0.00000 0.00000 -0.00000 -0.00000 2.08574 A57 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A58 2.10708 -0.00000 0.00000 -0.00000 -0.00000 2.10708 A59 2.10372 -0.00000 0.00000 -0.00000 -0.00000 2.10372 A60 2.07238 0.00000 0.00000 0.00000 0.00000 2.07238 A61 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A62 2.10076 -0.00000 0.00000 -0.00000 -0.00000 2.10076 A63 2.09196 0.00000 0.00000 -0.00000 -0.00000 2.09196 A64 2.09352 0.00000 0.00000 -0.00000 -0.00000 2.09352 A65 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A66 2.09572 -0.00000 0.00000 0.00000 0.00000 2.09572 A67 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A68 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A69 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A70 2.10737 -0.00000 0.00000 0.00000 0.00000 2.10737 A71 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A72 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A74 3.14176 -0.00000 0.00000 0.00000 0.00000 3.14176 D1 -0.01462 -0.00000 0.00000 -0.00000 -0.00000 -0.01462 D2 3.06957 -0.00000 0.00000 -0.00000 -0.00000 3.06957 D3 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D4 3.13752 0.00000 0.00000 0.00000 0.00000 3.13752 D5 -2.98218 -0.00000 0.00000 -0.00000 -0.00000 -2.98219 D6 -0.93784 -0.00000 0.00000 -0.00000 -0.00000 -0.93784 D7 1.21029 -0.00000 0.00000 -0.00000 -0.00000 1.21029 D8 0.00321 0.00000 0.00000 0.00000 0.00000 0.00322 D9 3.13440 -0.00000 0.00000 -0.00000 -0.00000 3.13440 D10 -0.01172 -0.00000 0.00000 0.00000 0.00000 -0.01172 D11 3.13375 -0.00000 0.00000 -0.00000 -0.00000 3.13375 D12 -0.01328 0.00000 0.00000 0.00000 0.00000 -0.01328 D13 -3.03319 0.00000 0.00000 0.00000 0.00000 -3.03318 D14 0.00624 -0.00000 0.00000 -0.00000 -0.00000 0.00624 D15 -3.12516 -0.00000 0.00000 -0.00000 -0.00000 -3.12516 D16 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D17 -3.12862 -0.00000 0.00000 -0.00000 -0.00000 -3.12862 D18 3.02318 -0.00000 0.00000 -0.00000 -0.00000 3.02318 D19 -0.12207 -0.00000 0.00000 -0.00000 -0.00000 -0.12207 D20 1.72648 0.00000 0.00000 0.00000 0.00000 1.72648 D21 -0.39145 0.00000 0.00000 0.00000 0.00000 -0.39145 D22 -2.47084 0.00000 0.00000 0.00000 0.00000 -2.47084 D23 -1.26729 -0.00000 0.00000 -0.00000 -0.00000 -1.26729 D24 2.89796 -0.00000 0.00000 -0.00000 -0.00000 2.89796 D25 0.81857 -0.00000 0.00000 -0.00000 -0.00000 0.81857 D26 0.02002 0.00000 0.00000 0.00000 0.00000 0.02002 D27 -3.06634 0.00000 0.00000 0.00000 0.00000 -3.06634 D28 -0.01623 0.00000 0.00000 0.00000 0.00000 -0.01623 D29 3.13139 -0.00000 0.00000 -0.00000 -0.00000 3.13139 D30 1.18762 0.00000 0.00000 0.00000 0.00000 1.18762 D31 -0.88694 0.00000 0.00000 0.00000 0.00000 -0.88694 D32 -2.98623 -0.00000 0.00000 0.00000 0.00000 -2.98623 D33 -3.00492 0.00000 0.00000 0.00000 0.00000 -3.00492 D34 1.20370 0.00000 0.00000 0.00000 0.00000 1.20370 D35 -0.89559 -0.00000 0.00000 0.00000 0.00000 -0.89559 D36 -0.91291 0.00000 0.00000 0.00000 0.00000 -0.91290 D37 -2.98747 0.00000 0.00000 0.00000 0.00000 -2.98747 D38 1.19643 -0.00000 0.00000 0.00000 0.00000 1.19643 D39 -0.08400 -0.00000 0.00000 -0.00000 -0.00000 -0.08400 D40 -3.10303 -0.00000 0.00000 -0.00000 -0.00000 -3.10303 D41 1.91120 -0.00000 0.00000 -0.00000 -0.00000 1.91120 D42 -1.10783 -0.00000 0.00000 -0.00000 -0.00000 -1.10783 D43 -2.25977 0.00000 0.00000 0.00000 0.00000 -2.25977 D44 1.00439 0.00000 0.00000 -0.00000 -0.00000 1.00439 D45 0.20843 -0.00000 0.00000 -0.00000 -0.00000 0.20843 D46 -2.95860 -0.00000 0.00000 -0.00000 -0.00000 -2.95860 D47 -1.81572 0.00000 0.00000 0.00000 0.00000 -1.81572 D48 1.30044 0.00000 0.00000 0.00000 0.00000 1.30044 D49 2.37489 -0.00000 0.00000 -0.00000 -0.00000 2.37489 D50 -0.79214 -0.00000 0.00000 -0.00000 -0.00000 -0.79214 D51 -3.04056 -0.00000 0.00000 0.00000 0.00000 -3.04056 D52 0.04455 -0.00000 0.00000 -0.00000 -0.00000 0.04455 D53 -0.01759 0.00000 0.00000 0.00000 0.00000 -0.01759 D54 3.06753 0.00000 0.00000 0.00000 0.00000 3.06753 D55 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D56 3.06894 -0.00000 0.00000 -0.00000 -0.00000 3.06894 D57 -3.03136 0.00000 0.00000 0.00000 0.00000 -3.03136 D58 0.04824 -0.00000 0.00000 -0.00000 -0.00000 0.04824 D59 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D60 -0.03639 -0.00000 0.00000 -0.00000 -0.00000 -0.03639 D61 0.05688 0.00000 0.00000 0.00000 0.00000 0.05688 D62 -3.12299 0.00000 0.00000 0.00000 0.00000 -3.12299 D63 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0.00000 0.00000 0.00021 D100 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D101 3.14040 0.00000 0.00000 0.00000 0.00000 3.14040 D102 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D103 0.00082 0.00000 0.00000 -0.00000 -0.00000 0.00082 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 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 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.576462D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175959 5.357287 7.775221 2 9 0 0.039405 7.367732 1.070631 3 9 0 2.829272 10.167661 4.825036 4 8 0 2.569315 5.935557 5.052301 5 1 0 1.619741 5.752633 5.048036 6 7 0 4.945932 6.168573 1.651671 7 7 0 4.798792 8.215014 2.635927 8 7 0 4.641411 7.222429 3.554947 9 7 0 1.773142 7.738233 8.786738 10 7 0 0.082700 9.097375 16.079639 11 6 0 4.981366 7.522589 1.521113 12 6 0 4.720372 6.019794 2.946239 13 6 0 4.279763 7.531727 4.917314 14 6 0 2.760206 7.335114 5.157145 15 6 0 1.972728 8.099986 4.047958 16 6 0 1.291156 7.382839 3.062872 17 6 0 0.697461 8.074007 2.015476 18 6 0 0.724655 9.467919 1.939754 19 6 0 1.427006 10.159637 2.905720 20 6 0 2.046300 9.487050 3.925075 21 6 0 2.370740 7.854589 6.483764 22 6 0 2.086705 7.135439 7.626892 23 6 0 1.806374 5.512883 9.416122 24 6 0 1.626386 6.854086 9.786585 25 6 0 1.295658 7.315178 11.137539 26 6 0 1.202046 6.420518 12.213955 27 6 0 0.890006 6.872949 13.484834 28 6 0 0.665100 8.241127 13.701847 29 6 0 0.757445 9.145120 12.631452 30 6 0 1.070084 8.681430 11.365650 31 6 0 0.345097 8.711460 15.007977 32 1 0 5.156253 8.019076 0.576461 33 1 0 4.611182 5.090758 3.486423 34 1 0 1.257475 6.300169 3.066621 35 1 0 0.163146 9.958257 1.145701 36 1 0 2.317799 8.932536 6.595339 37 1 0 1.725757 4.634262 10.041732 38 1 0 1.378350 5.360113 12.066347 39 1 0 0.820463 6.176377 14.312936 40 1 0 0.583394 10.202043 12.801721 41 1 0 1.144028 9.372112 10.532927 42 1 0 4.565397 8.563792 5.111504 43 1 0 4.819433 6.868566 5.597860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318352 0.000000 3 F 5.680678 5.451469 0.000000 4 O 2.811302 4.930037 4.246166 0.000000 5 H 2.811266 4.574468 4.583139 0.967042 0.000000 6 N 6.769696 5.084249 5.526589 4.155344 4.771985 7 N 6.438803 5.081319 3.533275 4.000669 4.689132 8 N 5.231435 5.231768 3.683933 2.862113 3.676969 9 N 2.618078 7.917160 4.765775 4.222505 4.236040 10 N 9.345232 15.108404 11.634228 11.738081 11.629535 11 C 7.188373 4.964865 4.748033 4.561354 5.183865 12 C 5.498365 5.219799 4.930612 3.011585 3.755375 13 C 4.161948 5.727521 3.010081 2.343419 3.202808 14 C 3.332786 4.909523 2.852785 1.416401 1.953667 15 C 4.632082 3.624694 2.369134 2.459547 2.575815 16 C 5.204994 2.352899 3.636791 2.772389 2.589675 17 C 6.537674 1.350775 4.101418 4.159220 3.928841 18 C 7.283972 2.373969 3.639217 5.056510 4.926048 19 C 6.880082 3.617695 2.377013 4.873964 4.903912 20 C 5.647599 4.082522 1.373392 3.762617 3.922865 21 C 2.818211 5.913896 2.883042 2.402332 2.653966 22 C 1.786558 6.872406 4.194779 2.881171 2.963226 23 C 1.689189 8.729826 6.617503 4.450131 4.378640 24 C 2.566714 8.874131 6.086352 4.913884 4.864884 25 C 3.989167 10.145126 7.094810 6.368334 6.295128 26 C 4.667047 11.243781 8.443048 7.307113 7.209087 27 C 6.045708 12.453143 9.466149 8.649069 8.542083 28 C 6.761962 12.676827 9.337716 9.151849 9.054965 29 C 6.320035 11.718672 8.141142 8.427793 8.352289 30 C 5.016380 10.429551 6.934209 7.045984 6.985144 31 C 8.180177 14.005309 10.582247 10.572052 10.468038 32 H 8.233433 5.181755 5.299211 5.573728 6.135036 33 H 4.939143 5.649938 5.544549 2.708298 3.438812 34 H 4.889126 2.570479 4.529907 2.407652 2.087352 35 H 8.316903 2.594565 4.548580 6.101908 5.919220 36 H 3.767578 6.177547 2.218358 3.380253 3.604611 37 H 2.421265 9.528710 7.684411 5.224882 5.118496 38 H 4.364625 11.257401 8.812166 7.137673 7.033423 39 H 6.726813 13.318710 10.487417 9.427399 9.308963 40 H 7.160560 12.080882 8.286896 9.066438 8.999494 41 H 4.978820 9.735132 6.004413 6.624094 6.588700 42 H 4.804838 6.184158 2.380880 3.300828 4.072289 43 H 3.743370 6.602548 3.929633 2.496232 3.433023 6 7 8 9 10 6 N 0.000000 7 N 2.275594 0.000000 8 N 2.196771 1.361834 0.000000 9 N 7.964898 6.871270 5.988710 0.000000 10 N 15.504682 14.274224 13.459761 7.608631 0.000000 11 C 1.360757 1.324989 2.083782 7.945345 15.441099 12 C 1.322466 2.218430 1.350220 6.763921 14.264141 13 C 3.600887 2.437416 1.443086 4.615001 12.027639 14 C 4.292617 3.359553 2.473594 3.782954 11.383122 15 C 4.279309 3.161282 2.852198 4.756757 12.219998 16 C 4.101623 3.630194 3.389997 5.755106 13.184696 17 C 4.670389 4.150393 4.318553 6.864387 14.114740 18 C 5.365431 4.318915 4.795003 7.139490 14.159299 19 C 5.466631 3.901703 4.402395 6.369410 13.284868 20 C 4.958681 3.294874 3.464117 5.173851 12.318319 21 C 5.729169 4.564120 3.759460 2.382089 9.942860 22 C 6.694271 5.781923 4.807788 1.344219 8.905850 23 C 8.400800 7.888416 6.731519 2.312879 7.760290 24 C 8.812839 7.940289 6.932486 1.342739 6.856956 25 C 10.228435 9.238997 8.288448 2.435823 5.391831 26 C 11.209014 10.387272 9.351508 3.715958 4.833427 27 C 12.528783 11.609415 10.620632 4.858061 3.511813 28 C 12.954834 11.812818 10.945701 5.063493 2.593501 29 C 12.122658 10.821649 10.058075 4.218151 3.513909 30 C 10.756302 9.504150 8.711495 2.834555 4.834214 31 C 14.353566 13.158628 12.322639 6.456803 1.168863 32 H 2.150506 2.099421 3.125874 8.884422 16.347850 33 H 2.154079 3.243380 2.132986 6.569394 13.969582 34 H 3.952734 4.048833 3.541193 5.920615 13.362002 35 H 6.123132 5.171933 5.774434 8.118253 14.958947 36 H 6.243910 4.727272 4.191374 2.554455 9.745501 37 H 9.116839 8.781303 7.568225 3.348417 7.686048 38 H 11.038420 10.429895 9.303747 4.070277 5.634922 39 H 13.316425 12.503427 11.464214 5.821157 3.492530 40 H 12.634247 11.183078 10.528458 4.858595 3.495101 41 H 10.178106 8.778314 8.095989 2.472756 5.654017 42 H 4.225200 2.510896 2.056186 4.688878 11.860830 43 H 4.009788 3.253674 2.080962 4.495014 11.716310 11 12 13 14 15 11 C 0.000000 12 C 2.087461 0.000000 13 C 3.467926 2.522938 0.000000 14 C 4.264906 3.234259 1.550880 0.000000 15 C 3.971175 3.618084 2.530041 1.560591 0.000000 16 C 4.001775 3.692021 3.520354 2.558586 1.396149 17 C 4.347448 4.611934 4.641941 3.830269 2.399575 18 C 4.698846 5.372927 5.025285 4.363935 2.805967 19 C 4.637308 5.290199 4.369284 3.850229 2.417578 20 C 4.272324 4.486720 3.129886 2.580404 1.394439 21 C 5.617250 4.626157 2.490456 1.476975 2.480279 22 C 6.768270 5.485379 3.508327 2.567708 3.708384 23 C 8.743606 7.113911 5.516580 4.729609 5.961372 24 C 8.945435 7.553750 5.586538 4.790475 5.882522 25 C 10.300637 8.972407 6.902389 6.157143 7.164950 26 C 11.394502 9.921177 7.996755 7.284429 8.372459 27 C 12.660642 11.245513 9.237253 8.547610 9.577710 28 C 12.942825 11.707377 9.525600 8.844335 9.743069 29 C 11.996405 10.921347 8.632363 7.946851 8.731872 30 C 10.656263 9.554863 7.294169 6.573782 7.396044 31 C 14.310972 13.110059 10.894717 10.235525 11.097077 32 H 1.081412 3.130969 4.455193 5.214548 4.710910 33 H 3.148536 1.080198 2.848792 3.354782 4.041313 34 H 4.213106 3.476314 3.751802 2.774816 2.171163 35 H 5.411899 6.286632 6.087663 5.451356 3.892410 36 H 5.901720 5.250939 2.937233 2.194512 2.702104 37 H 9.567778 7.825181 6.417002 5.676608 6.928028 38 H 11.351651 9.735537 8.015159 7.317597 8.494395 39 H 13.518733 12.018138 10.103537 9.430472 10.507034 40 H 12.400554 11.477645 9.108107 8.449694 9.109185 41 H 9.967883 9.032504 6.689915 5.971635 6.660321 42 H 3.761388 3.344296 1.088327 2.184135 2.840454 43 H 4.132050 2.785916 1.092780 2.156922 3.467322 16 17 18 19 20 16 C 0.000000 17 C 1.388245 0.000000 18 C 2.435134 1.396232 0.000000 19 C 2.784557 2.382146 1.380166 0.000000 20 C 2.396109 2.731781 2.385080 1.369300 0.000000 21 C 3.618086 4.776359 5.095140 4.359619 3.052389 22 C 4.639438 5.856526 6.295965 5.645392 4.385790 23 C 6.642737 7.909399 8.526927 8.007594 6.782563 24 C 6.752797 7.920937 8.319735 7.636277 6.439420 25 C 8.074952 9.173096 9.463593 8.710399 7.569685 26 C 9.201973 10.343964 10.727243 10.033686 8.878170 27 C 10.442135 11.533680 11.834275 11.090912 9.977952 28 C 10.691884 11.687610 11.826047 10.991703 9.952151 29 C 9.744137 10.670043 10.696620 9.801399 8.807897 30 C 8.406624 9.377290 9.464956 8.595517 7.547462 31 C 12.055944 13.012901 13.095600 12.236518 11.239499 32 H 4.639614 4.685575 4.857652 4.890269 4.799997 33 H 4.056550 5.136211 6.054487 6.014127 5.108661 34 H 1.083201 2.136591 3.404169 3.866539 3.393435 35 H 3.403047 2.142989 1.089149 2.176135 3.390166 36 H 3.991726 4.933326 4.949668 3.989057 2.740713 37 H 7.513191 8.792612 9.487281 9.030044 7.814461 38 H 9.228303 10.433064 10.947569 10.341900 9.151944 39 H 11.324356 12.443619 12.803869 12.097886 10.971367 40 H 10.163366 10.994754 10.887663 9.931984 9.024751 41 H 7.731790 8.627367 8.603933 7.672976 6.670158 42 H 4.038835 4.978575 5.062483 4.154720 2.933576 43 H 4.374857 5.592604 6.074996 5.439423 4.164725 21 22 23 24 25 21 C 0.000000 22 C 1.380071 0.000000 23 C 3.794841 2.431587 0.000000 24 C 3.530396 2.226056 1.403019 0.000000 25 C 4.806703 3.603152 2.544086 1.465286 0.000000 26 C 6.021419 4.725979 3.002812 2.502033 1.402800 27 C 7.222961 5.984686 4.386790 3.770896 2.422790 28 C 7.426934 6.336291 5.207040 4.263476 2.798332 29 C 6.485542 5.554401 4.963038 3.754619 2.422837 30 C 5.119393 4.171561 3.792423 2.478328 1.403412 31 C 8.803390 7.745803 6.605685 5.688100 4.222968 32 H 6.533174 7.740253 9.779688 9.931946 11.266589 33 H 4.652138 5.262812 6.573163 7.190993 8.630198 34 H 3.915667 4.709711 6.421625 6.752839 8.134582 35 H 6.147667 7.326269 9.532125 9.297410 10.397369 36 H 1.084999 2.084962 4.462331 3.870667 4.928712 37 H 4.842071 3.495371 1.081602 2.236647 2.927983 38 H 6.194553 4.833457 2.688910 2.736931 2.166056 39 H 8.155716 6.872144 5.038952 4.647221 3.406732 40 H 6.972928 6.200230 5.911529 4.624683 3.407464 41 H 4.494822 3.786342 4.071806 2.670235 2.149308 42 H 2.683763 3.809368 5.953989 5.780767 6.968740 43 H 2.784450 3.414088 5.049309 5.266989 6.580615 26 27 28 29 30 26 C 0.000000 27 C 1.384628 0.000000 28 C 2.411794 1.403421 0.000000 29 C 2.792030 2.430760 1.404093 0.000000 30 C 2.418421 2.791769 2.411575 1.383837 0.000000 31 C 3.713400 2.448880 1.424637 2.450707 3.713900 32 H 12.394450 13.643334 13.874275 12.881781 11.556041 33 H 9.463630 10.816264 11.395231 10.720107 9.354920 34 H 9.148294 10.440415 10.827108 9.991485 8.635937 35 H 11.666240 12.739766 12.682953 11.529825 10.339255 36 H 6.254917 7.331141 7.328842 6.238153 4.937177 37 H 2.860687 4.191079 5.246990 5.290757 4.308391 38 H 1.085048 2.130553 3.388780 3.877002 3.408394 39 H 2.147309 1.084344 2.158880 3.412447 3.876093 40 H 3.876613 3.412260 2.159188 1.084606 2.147423 41 H 3.397223 3.876093 3.398610 2.145874 1.084406 42 H 8.145586 9.299468 9.439832 8.449146 7.165571 43 H 7.553737 8.811627 9.209615 8.435274 7.114176 31 32 33 34 35 31 C 0.000000 32 H 15.228108 0.000000 33 H 12.808403 4.164136 0.000000 34 H 12.216495 4.935180 3.589743 0.000000 35 H 13.919422 5.386611 6.996895 4.274237 0.000000 36 H 8.643663 6.717002 5.448323 4.528299 5.949217 37 H 6.572165 10.621518 7.176779 7.186565 10.484563 38 H 4.577371 12.383865 9.172724 9.049497 11.911346 39 H 2.671273 14.521893 11.522219 11.255484 13.715348 40 H 2.673236 13.233796 11.363234 10.509575 11.666140 41 H 4.593563 10.819421 8.944517 8.074369 9.456517 42 H 10.759783 4.605696 3.834703 4.499764 6.087030 43 H 10.581410 5.162516 2.768057 4.406562 7.144853 36 37 38 39 40 36 H 0.000000 37 H 5.541056 0.000000 38 H 6.601265 2.178673 0.000000 39 H 8.330651 4.630428 2.454524 0.000000 40 H 6.568027 6.318442 4.961553 4.306502 0.000000 41 H 4.132260 4.798636 4.301444 4.960432 2.480024 42 H 2.718351 6.914616 8.294014 10.217174 8.813606 43 H 3.393097 5.857555 7.480495 9.613711 8.997316 41 42 43 41 H 0.000000 42 H 6.461500 0.000000 43 H 6.643134 1.781815 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): 0.3450232 0.0570252 0.0542936 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 2809.4520675172 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-23567.chk" B after Tr= -0.000001 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 3.55D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2408 2273. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2794 1236. Error on total polarization charges = 0.00968 SCF Done: E(RM06L) = -1754.61722688 A.U. after 4 cycles NFock= 4 Conv=0.38D-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 -0.000001418 0.000000198 0.000000623 2 9 0.000001965 -0.000000094 -0.000000783 3 9 0.000002158 -0.000000704 -0.000000161 4 8 -0.000000193 -0.000000567 0.000000437 5 1 -0.000000285 -0.000000078 0.000000127 6 7 0.000001090 -0.000002463 0.000001224 7 7 0.000001510 -0.000002223 0.000000806 8 7 0.000001230 -0.000001930 0.000001002 9 7 -0.000000589 0.000000449 -0.000000080 10 7 -0.000002530 0.000002863 -0.000001060 11 6 0.000002209 -0.000002567 0.000001070 12 6 0.000000468 -0.000002049 0.000001238 13 6 0.000000735 -0.000001486 0.000000822 14 6 0.000000481 -0.000000690 0.000000290 15 6 0.000001391 -0.000000581 -0.000000022 16 6 0.000001281 -0.000000335 -0.000000291 17 6 0.000002005 -0.000000206 -0.000000620 18 6 0.000002672 -0.000000494 -0.000001005 19 6 0.000002825 0.000000307 -0.000000768 20 6 0.000002103 -0.000000792 -0.000000397 21 6 0.000000270 -0.000000217 0.000000133 22 6 -0.000000536 0.000000170 0.000000014 23 6 -0.000002050 0.000000692 0.000000106 24 6 -0.000001375 0.000000940 -0.000000117 25 6 -0.000001656 0.000001260 -0.000000296 26 6 -0.000002522 0.000001543 -0.000000156 27 6 -0.000002751 0.000001947 -0.000000330 28 6 -0.000002114 0.000002082 -0.000000684 29 6 -0.000001261 0.000001848 -0.000000816 30 6 -0.000001039 0.000001403 -0.000000621 31 6 -0.000002348 0.000002536 -0.000000851 32 1 0.000002519 -0.000002794 0.000000997 33 1 -0.000000063 -0.000001950 0.000001373 34 1 0.000000716 -0.000000289 -0.000000074 35 1 0.000003306 -0.000000043 -0.000001220 36 1 0.000000823 -0.000000160 -0.000000214 37 1 -0.000002666 0.000000902 0.000000368 38 1 -0.000003033 0.000001436 0.000000157 39 1 -0.000003416 0.000002143 -0.000000211 40 1 -0.000000770 0.000001969 -0.000001079 41 1 -0.000000383 0.000001233 -0.000000702 42 1 0.000001162 -0.000001583 0.000000671 43 1 0.000000080 -0.000001626 0.000001103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003416 RMS 0.000001407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000390 RMS 0.000000059 Search for a local minimum. Step number 39 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 39 DE= 9.55D-12 DEPred=-2.58D-12 R=-3.71D+00 Trust test=-3.71D+00 RLast= 1.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00243 0.00564 0.00674 0.00955 0.01139 Eigenvalues --- 0.01245 0.01521 0.01580 0.01670 0.01799 Eigenvalues --- 0.01805 0.01829 0.01980 0.02040 0.02047 Eigenvalues --- 0.02063 0.02119 0.02127 0.02136 0.02170 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02246 Eigenvalues --- 0.02275 0.02287 0.02383 0.02441 0.02455 Eigenvalues --- 0.02465 0.03002 0.03607 0.04609 0.05314 Eigenvalues --- 0.05528 0.05932 0.06581 0.07111 0.07534 Eigenvalues --- 0.08496 0.08555 0.09206 0.12681 0.13328 Eigenvalues --- 0.15205 0.15420 0.15863 0.15982 0.15999 Eigenvalues --- 0.16002 0.16005 0.16032 0.16054 0.16157 Eigenvalues --- 0.16472 0.17483 0.20342 0.21418 0.22119 Eigenvalues --- 0.22929 0.23150 0.23404 0.23632 0.23911 Eigenvalues --- 0.24041 0.24224 0.24639 0.24938 0.24966 Eigenvalues --- 0.25046 0.25136 0.25900 0.26092 0.26273 Eigenvalues --- 0.26777 0.30748 0.32210 0.33797 0.34070 Eigenvalues --- 0.34273 0.34655 0.34855 0.35029 0.35108 Eigenvalues --- 0.35145 0.35185 0.35283 0.35488 0.35676 Eigenvalues --- 0.35842 0.36354 0.36856 0.37831 0.39653 Eigenvalues --- 0.40467 0.41379 0.41642 0.41834 0.42320 Eigenvalues --- 0.43351 0.43820 0.44381 0.45125 0.45415 Eigenvalues --- 0.45897 0.46529 0.46670 0.46840 0.48924 Eigenvalues --- 0.49021 0.50943 0.51212 0.51549 0.52197 Eigenvalues --- 0.53109 0.54134 0.54611 0.55026 0.56123 Eigenvalues --- 0.59056 0.65762 1.22443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-3.43327022D-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= 2.42697412D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000221 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 3.37611 -0.00000 0.00000 -0.00000 -0.00000 3.37611 R2 3.19210 -0.00000 0.00000 -0.00000 -0.00000 3.19210 R3 2.55260 0.00000 0.00000 0.00000 0.00000 2.55260 R4 2.59533 0.00000 0.00000 0.00000 0.00000 2.59534 R5 1.82744 0.00000 0.00000 -0.00000 -0.00000 1.82744 R6 2.67661 -0.00000 0.00000 -0.00000 -0.00000 2.67661 R7 2.57146 -0.00000 0.00000 -0.00000 -0.00000 2.57146 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.57349 -0.00000 0.00000 -0.00000 -0.00000 2.57349 R10 2.50387 0.00000 0.00000 0.00000 0.00000 2.50387 R11 2.55155 -0.00000 0.00000 -0.00000 -0.00000 2.55155 R12 2.72704 -0.00000 0.00000 0.00000 0.00000 2.72704 R13 2.54021 -0.00000 0.00000 0.00000 0.00000 2.54021 R14 2.53741 -0.00000 0.00000 -0.00000 -0.00000 2.53741 R15 2.20883 -0.00000 0.00000 -0.00000 -0.00000 2.20883 R16 2.04357 0.00000 0.00000 -0.00000 -0.00000 2.04357 R17 2.04128 0.00000 0.00000 -0.00000 -0.00000 2.04128 R18 2.93074 -0.00000 0.00000 -0.00000 -0.00000 2.93074 R19 2.05664 0.00000 0.00000 0.00000 0.00000 2.05664 R20 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R21 2.94909 -0.00000 0.00000 -0.00000 -0.00000 2.94909 R22 2.79108 -0.00000 0.00000 0.00000 0.00000 2.79108 R23 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R24 2.63511 0.00000 0.00000 0.00000 0.00000 2.63511 R25 2.62340 0.00000 0.00000 0.00000 0.00000 2.62340 R26 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R27 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R28 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R29 2.05819 0.00000 0.00000 0.00000 0.00000 2.05819 R30 2.58760 0.00000 0.00000 0.00000 0.00000 2.58760 R31 2.60796 -0.00000 0.00000 -0.00000 -0.00000 2.60796 R32 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R33 2.65132 -0.00000 0.00000 0.00000 0.00000 2.65132 R34 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R35 2.76899 -0.00000 0.00000 -0.00000 -0.00000 2.76899 R36 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R37 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R38 2.61657 -0.00000 0.00000 -0.00000 -0.00000 2.61657 R39 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 R40 2.65208 -0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R42 2.65335 -0.00000 0.00000 0.00000 0.00000 2.65335 R43 2.69217 0.00000 0.00000 0.00000 0.00000 2.69217 R44 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R45 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.54884 -0.00000 0.00000 -0.00000 -0.00000 1.54884 A2 1.89608 0.00000 0.00000 0.00000 0.00000 1.89608 A3 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A4 1.77504 0.00000 0.00000 -0.00000 -0.00000 1.77504 A5 1.91580 -0.00000 0.00000 -0.00000 -0.00000 1.91580 A6 2.10579 0.00000 0.00000 0.00000 0.00000 2.10579 A7 2.25385 -0.00000 0.00000 -0.00000 -0.00000 2.25385 A8 1.95273 -0.00000 0.00000 -0.00000 -0.00000 1.95273 A9 2.02160 0.00000 0.00000 0.00000 0.00000 2.02160 A10 2.14702 -0.00000 0.00000 -0.00000 -0.00000 2.14702 A11 2.11452 0.00000 0.00000 -0.00000 -0.00000 2.11452 A12 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A13 2.21871 -0.00000 0.00000 -0.00000 -0.00000 2.21871 A14 2.13494 -0.00000 0.00000 -0.00000 -0.00000 2.13494 A15 1.94375 -0.00000 0.00000 -0.00000 -0.00000 1.94375 A16 1.88171 0.00000 0.00000 0.00000 0.00000 1.88171 A17 1.91145 0.00000 0.00000 0.00000 0.00000 1.91145 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.88666 0.00000 0.00000 0.00000 0.00000 1.88666 A20 1.91214 -0.00000 0.00000 0.00000 0.00000 1.91214 A21 1.81921 0.00000 0.00000 0.00000 0.00000 1.81921 A22 1.94300 -0.00000 0.00000 -0.00000 -0.00000 1.94300 A23 1.95895 0.00000 0.00000 0.00000 0.00000 1.95895 A24 1.89902 -0.00000 0.00000 -0.00000 -0.00000 1.89902 A25 1.93123 -0.00000 0.00000 -0.00000 -0.00000 1.93123 A26 1.91023 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0.00000 0.00000 0.00000 2.09196 A64 2.09352 -0.00000 0.00000 0.00000 0.00000 2.09352 A65 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A66 2.09572 0.00000 0.00000 -0.00000 -0.00000 2.09572 A67 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A68 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A69 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A70 2.10737 0.00000 0.00000 -0.00000 -0.00000 2.10737 A71 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A72 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A74 3.14176 -0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 -0.01462 0.00000 0.00000 0.00000 0.00000 -0.01462 D2 3.06957 0.00000 0.00000 0.00000 0.00000 3.06957 D3 0.00536 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D4 3.13752 -0.00000 0.00000 -0.00000 -0.00000 3.13752 D5 -2.98219 0.00000 0.00000 0.00000 0.00000 -2.98218 D6 -0.93784 0.00000 0.00000 0.00000 0.00000 -0.93784 D7 1.21029 0.00000 0.00000 0.00000 0.00000 1.21029 D8 0.00322 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D63 -3.12012 0.00000 0.00000 0.00000 0.00000 -3.12012 D64 0.05964 0.00000 0.00000 -0.00000 -0.00000 0.05964 D65 0.06019 0.00000 0.00000 -0.00000 -0.00000 0.06019 D66 -3.04324 -0.00000 0.00000 -0.00000 -0.00000 -3.04324 D67 -0.02942 0.00000 0.00000 0.00000 0.00000 -0.02942 D68 3.07215 0.00000 0.00000 0.00000 0.00000 3.07215 D69 3.05373 0.00000 0.00000 0.00000 0.00000 3.05373 D70 -0.02441 -0.00000 0.00000 -0.00000 -0.00000 -0.02441 D71 0.03410 0.00000 0.00000 0.00000 0.00000 0.03410 D72 3.11330 0.00000 0.00000 0.00000 0.00000 3.11330 D73 -3.08250 0.00000 0.00000 0.00000 0.00000 -3.08250 D74 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D75 0.00486 0.00000 0.00000 0.00000 0.00000 0.00486 D76 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D77 -3.12641 -0.00000 0.00000 -0.00000 -0.00000 -3.12641 D78 0.00884 -0.00000 0.00000 -0.00000 -0.00000 0.00884 D79 -3.08543 -0.00000 0.00000 -0.00000 -0.00000 -3.08543 D80 0.05320 -0.00000 0.00000 -0.00000 -0.00000 0.05320 D81 0.06284 0.00000 0.00000 0.00000 0.00000 0.06284 D82 -3.08172 0.00000 0.00000 0.00000 0.00000 -3.08172 D83 3.14029 -0.00000 0.00000 -0.00000 -0.00000 3.14029 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 -3.13428 -0.00000 0.00000 0.00000 0.00000 -3.13428 D87 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D88 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 D89 -0.00173 0.00000 0.00000 -0.00000 -0.00000 -0.00173 D90 3.14022 -0.00000 0.00000 -0.00000 -0.00000 3.14022 D91 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D93 3.13538 0.00000 0.00000 -0.00000 -0.00000 3.13538 D94 -0.00415 0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D96 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 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 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D100 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D101 3.14040 -0.00000 0.00000 -0.00000 -0.00000 3.14040 D102 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D103 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 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 0.000014 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.204389D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175962 5.357288 7.775221 2 9 0 0.039405 7.367733 1.070631 3 9 0 2.829271 10.167661 4.825037 4 8 0 2.569316 5.935558 5.052300 5 1 0 1.619742 5.752633 5.048033 6 7 0 4.945933 6.168568 1.651674 7 7 0 4.798789 8.215011 2.635925 8 7 0 4.641411 7.222429 3.554948 9 7 0 1.773143 7.738234 8.786738 10 7 0 0.082699 9.097374 16.079639 11 6 0 4.981368 7.522584 1.521113 12 6 0 4.720372 6.019792 2.946242 13 6 0 4.279763 7.531729 4.917313 14 6 0 2.760206 7.335116 5.157145 15 6 0 1.972728 8.099986 4.047958 16 6 0 1.291156 7.382840 3.062873 17 6 0 0.697460 8.074008 2.015477 18 6 0 0.724654 9.467920 1.939756 19 6 0 1.427005 10.159639 2.905721 20 6 0 2.046298 9.487051 3.925076 21 6 0 2.370740 7.854590 6.483764 22 6 0 2.086706 7.135439 7.626892 23 6 0 1.806374 5.512884 9.416121 24 6 0 1.626387 6.854086 9.786584 25 6 0 1.295659 7.315178 11.137539 26 6 0 1.202046 6.420518 12.213954 27 6 0 0.890006 6.872948 13.484833 28 6 0 0.665100 8.241126 13.701847 29 6 0 0.757446 9.145120 12.631452 30 6 0 1.070084 8.681430 11.365650 31 6 0 0.345097 8.711459 15.007977 32 1 0 5.156256 8.019069 0.576460 33 1 0 4.611182 5.090758 3.486428 34 1 0 1.257476 6.300170 3.066620 35 1 0 0.163144 9.958258 1.145702 36 1 0 2.317799 8.932537 6.595339 37 1 0 1.725757 4.634263 10.041731 38 1 0 1.378350 5.360113 12.066346 39 1 0 0.820462 6.176376 14.312935 40 1 0 0.583394 10.202042 12.801721 41 1 0 1.144028 9.372112 10.532928 42 1 0 4.565396 8.563795 5.111501 43 1 0 4.819434 6.868571 5.597861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318353 0.000000 3 F 5.680676 5.451469 0.000000 4 O 2.811302 4.930037 4.246165 0.000000 5 H 2.811269 4.574466 4.583139 0.967042 0.000000 6 N 6.769692 5.084253 5.526593 4.155341 4.771981 7 N 6.438802 5.081315 3.533279 4.000666 4.689127 8 N 5.231433 5.231768 3.683935 2.862111 3.676967 9 N 2.618078 7.917160 4.765773 4.222506 4.236043 10 N 9.345231 15.108403 11.634226 11.738081 11.629537 11 C 7.188371 4.964868 4.748039 4.561352 5.183861 12 C 5.498361 5.219800 4.930614 3.011581 3.755370 13 C 4.161947 5.727521 3.010080 2.343419 3.202808 14 C 3.332786 4.909523 2.852785 1.416401 1.953667 15 C 4.632082 3.624694 2.369134 2.459547 2.575814 16 C 5.204994 2.352899 3.636791 2.772389 2.589673 17 C 6.537674 1.350776 4.101418 4.159219 3.928839 18 C 7.283972 2.373969 3.639217 5.056510 4.926046 19 C 6.880083 3.617696 2.377013 4.873965 4.903912 20 C 5.647598 4.082522 1.373393 3.762616 3.922864 21 C 2.818211 5.913896 2.883041 2.402333 2.653968 22 C 1.786558 6.872406 4.194778 2.881172 2.963229 23 C 1.689189 8.729825 6.617500 4.450131 4.378642 24 C 2.566714 8.874130 6.086350 4.913884 4.864886 25 C 3.989166 10.145125 7.094808 6.368334 6.295130 26 C 4.667046 11.243780 8.443046 7.307112 7.209089 27 C 6.045708 12.453142 9.466147 8.649069 8.542085 28 C 6.761961 12.676826 9.337715 9.151849 9.054967 29 C 6.320035 11.718672 8.141140 8.427793 8.352291 30 C 5.016380 10.429550 6.934208 7.045984 6.985146 31 C 8.180177 14.005308 10.582245 10.572052 10.468040 32 H 8.233431 5.181757 5.299218 5.573726 6.135032 33 H 4.939137 5.649941 5.544550 2.708295 3.438808 34 H 4.889127 2.570479 4.529908 2.407652 2.087350 35 H 8.316903 2.594565 4.548581 6.101908 5.919218 36 H 3.767578 6.177547 2.218356 3.380253 3.604612 37 H 2.421264 9.528708 7.684409 5.224881 5.118498 38 H 4.364625 11.257400 8.812164 7.137673 7.033425 39 H 6.726812 13.318709 10.487415 9.427399 9.308965 40 H 7.160560 12.080882 8.286895 9.066438 8.999497 41 H 4.978820 9.735132 6.004411 6.624094 6.588703 42 H 4.804839 6.184156 2.380878 3.300828 4.072289 43 H 3.743369 6.602549 3.929631 2.496233 3.433024 6 7 8 9 10 6 N 0.000000 7 N 2.275594 0.000000 8 N 2.196771 1.361834 0.000000 9 N 7.964896 6.871270 5.988709 0.000000 10 N 15.504680 14.274226 13.459761 7.608631 0.000000 11 C 1.360757 1.324989 2.083782 7.945345 15.441101 12 C 1.322466 2.218430 1.350220 6.763919 14.264138 13 C 3.600887 2.437416 1.443086 4.615000 12.027639 14 C 4.292617 3.359552 2.473594 3.782954 11.383122 15 C 4.279311 3.161281 2.852199 4.756756 12.219997 16 C 4.101626 3.630191 3.389997 5.755106 13.184696 17 C 4.670394 4.150390 4.318554 6.864387 14.114739 18 C 5.365437 4.318914 4.795004 7.139489 14.159297 19 C 5.466639 3.901705 4.402398 6.369409 13.284867 20 C 4.958686 3.294875 3.464119 5.173851 12.318319 21 C 5.729169 4.564120 3.759460 2.382089 9.942860 22 C 6.694270 5.781922 4.807787 1.344219 8.905850 23 C 8.400796 7.888415 6.731517 2.312879 7.760290 24 C 8.812836 7.940289 6.932485 1.342739 6.856956 25 C 10.228433 9.238997 8.288447 2.435823 5.391831 26 C 11.209010 10.387271 9.351507 3.715957 4.833427 27 C 12.528780 11.609415 10.620631 4.858060 3.511813 28 C 12.954832 11.812819 10.945700 5.063493 2.593501 29 C 12.122657 10.821651 10.058074 4.218151 3.513909 30 C 10.756301 9.504151 8.711494 2.834555 4.834214 31 C 14.353564 13.158629 12.322638 6.456803 1.168863 32 H 2.150506 2.099421 3.125874 8.884423 16.347852 33 H 2.154079 3.243380 2.132986 6.569389 13.969577 34 H 3.952734 4.048830 3.541192 5.920615 13.362002 35 H 6.123138 5.171932 5.774435 8.118253 14.958946 36 H 6.243911 4.727274 4.191374 2.554454 9.745501 37 H 9.116835 8.781302 7.568223 3.348416 7.686047 38 H 11.038416 10.429894 9.303746 4.070277 5.634922 39 H 13.316422 12.503427 11.464213 5.821156 3.492530 40 H 12.634247 11.183079 10.528457 4.858595 3.495101 41 H 10.178106 8.778315 8.095988 2.472756 5.654017 42 H 4.225200 2.510896 2.056186 4.688879 11.860831 43 H 4.009788 3.253674 2.080962 4.495012 11.716308 11 12 13 14 15 11 C 0.000000 12 C 2.087461 0.000000 13 C 3.467926 2.522938 0.000000 14 C 4.264907 3.234257 1.550880 0.000000 15 C 3.971178 3.618085 2.530041 1.560591 0.000000 16 C 4.001776 3.692022 3.520353 2.558586 1.396149 17 C 4.347451 4.611936 4.641941 3.830269 2.399575 18 C 4.698852 5.372929 5.025285 4.363934 2.805967 19 C 4.637316 5.290203 4.369284 3.850230 2.417579 20 C 4.272329 4.486722 3.129885 2.580404 1.394439 21 C 5.617251 4.626156 2.490456 1.476975 2.480279 22 C 6.768270 5.485376 3.508327 2.567708 3.708384 23 C 8.743605 7.113907 5.516580 4.729609 5.961371 24 C 8.945435 7.553746 5.586538 4.790474 5.882521 25 C 10.300637 8.972404 6.902389 6.157143 7.164949 26 C 11.394502 9.921174 7.996755 7.284429 8.372458 27 C 12.660642 11.245510 9.237252 8.547610 9.577709 28 C 12.942826 11.707374 9.525600 8.844335 9.743068 29 C 11.996407 10.921344 8.632362 7.946850 8.731872 30 C 10.656265 9.554861 7.294169 6.573782 7.396043 31 C 14.310973 13.110056 10.894717 10.235525 11.097076 32 H 1.081412 3.130969 4.455193 5.214549 4.710913 33 H 3.148536 1.080198 2.848792 3.354780 4.041313 34 H 4.213106 3.476314 3.751802 2.774816 2.171163 35 H 5.411905 6.286635 6.087663 5.451356 3.892410 36 H 5.901723 5.250938 2.937232 2.194511 2.702103 37 H 9.567776 7.825176 6.417002 5.676608 6.928026 38 H 11.351650 9.735532 8.015159 7.317597 8.494394 39 H 13.518732 12.018134 10.103537 9.430471 10.507033 40 H 12.400556 11.477643 9.108106 8.449694 9.109185 41 H 9.967885 9.032502 6.689915 5.971635 6.660321 42 H 3.761388 3.344296 1.088327 2.184135 2.840452 43 H 4.132049 2.785916 1.092780 2.156922 3.467322 16 17 18 19 20 16 C 0.000000 17 C 1.388245 0.000000 18 C 2.435134 1.396232 0.000000 19 C 2.784558 2.382148 1.380167 0.000000 20 C 2.396109 2.731780 2.385080 1.369301 0.000000 21 C 3.618086 4.776358 5.095140 4.359620 3.052389 22 C 4.639437 5.856526 6.295965 5.645392 4.385790 23 C 6.642736 7.909398 8.526926 8.007594 6.782561 24 C 6.752797 7.920936 8.319734 7.636276 6.439419 25 C 8.074951 9.173095 9.463591 8.710398 7.569684 26 C 9.201972 10.343963 10.727242 10.033685 8.878169 27 C 10.442134 11.533678 11.834273 11.090911 9.977951 28 C 10.691883 11.687609 11.826046 10.991702 9.952150 29 C 9.744136 10.670042 10.696618 9.801398 8.807897 30 C 8.406624 9.377289 9.464955 8.595516 7.547461 31 C 12.055944 13.012900 13.095599 12.236517 11.239499 32 H 4.639615 4.685579 4.857658 4.890277 4.800003 33 H 4.056551 5.136214 6.054490 6.014130 5.108662 34 H 1.083201 2.136591 3.404169 3.866541 3.393435 35 H 3.403047 2.142988 1.089149 2.176135 3.390166 36 H 3.991726 4.933326 4.949667 3.989057 2.740712 37 H 7.513190 8.792610 9.487279 9.030043 7.814459 38 H 9.228302 10.433063 10.947567 10.341899 9.151942 39 H 11.324355 12.443617 12.803867 12.097885 10.971366 40 H 10.163365 10.994753 10.887662 9.931984 9.024751 41 H 7.731790 8.627367 8.603933 7.672976 6.670158 42 H 4.038834 4.978572 5.062481 4.154718 2.933574 43 H 4.374858 5.592604 6.074996 5.439423 4.164724 21 22 23 24 25 21 C 0.000000 22 C 1.380070 0.000000 23 C 3.794840 2.431586 0.000000 24 C 3.530395 2.226056 1.403019 0.000000 25 C 4.806702 3.603152 2.544086 1.465286 0.000000 26 C 6.021419 4.725978 3.002812 2.502033 1.402800 27 C 7.222961 5.984686 4.386790 3.770896 2.422790 28 C 7.426933 6.336291 5.207039 4.263476 2.798332 29 C 6.485542 5.554401 4.963038 3.754619 2.422837 30 C 5.119393 4.171561 3.792423 2.478327 1.403412 31 C 8.803390 7.745803 6.605685 5.688100 4.222968 32 H 6.533176 7.740254 9.779687 9.931946 11.266590 33 H 4.652136 5.262808 6.573157 7.190988 8.630193 34 H 3.915667 4.709711 6.421625 6.752839 8.134582 35 H 6.147667 7.326269 9.532123 9.297409 10.397368 36 H 1.084999 2.084962 4.462330 3.870666 4.928712 37 H 4.842070 3.495371 1.081602 2.236647 2.927983 38 H 6.194552 4.833457 2.688910 2.736931 2.166056 39 H 8.155715 6.872143 5.038952 4.647220 3.406732 40 H 6.972928 6.200230 5.911529 4.624683 3.407464 41 H 4.494822 3.786343 4.071806 2.670235 2.149308 42 H 2.683764 3.809369 5.953991 5.780768 6.968742 43 H 2.784449 3.414086 5.049309 5.266988 6.580614 26 27 28 29 30 26 C 0.000000 27 C 1.384628 0.000000 28 C 2.411794 1.403421 0.000000 29 C 2.792030 2.430760 1.404093 0.000000 30 C 2.418421 2.791769 2.411575 1.383837 0.000000 31 C 3.713400 2.448880 1.424637 2.450707 3.713900 32 H 12.394450 13.643334 13.874277 12.881784 11.556043 33 H 9.463624 10.816259 11.395226 10.720103 9.354916 34 H 9.148293 10.440415 10.827108 9.991485 8.635938 35 H 11.666238 12.739765 12.682952 11.529824 10.339254 36 H 6.254916 7.331141 7.328841 6.238153 4.937177 37 H 2.860687 4.191078 5.246990 5.290757 4.308391 38 H 1.085048 2.130553 3.388780 3.877002 3.408394 39 H 2.147309 1.084344 2.158879 3.412447 3.876093 40 H 3.876613 3.412260 2.159188 1.084606 2.147423 41 H 3.397223 3.876093 3.398610 2.145874 1.084406 42 H 8.145587 9.299470 9.439834 8.449147 7.165572 43 H 7.553736 8.811625 9.209613 8.435272 7.114174 31 32 33 34 35 31 C 0.000000 32 H 15.228110 0.000000 33 H 12.808398 4.164136 0.000000 34 H 12.216495 4.935180 3.589744 0.000000 35 H 13.919421 5.386618 6.996899 4.274237 0.000000 36 H 8.643663 6.717005 5.448321 4.528300 5.949217 37 H 6.572164 10.621516 7.176773 7.186564 10.484561 38 H 4.577371 12.383864 9.172717 9.049496 11.911344 39 H 2.671273 14.521893 11.522213 11.255483 13.715347 40 H 2.673236 13.233799 11.363230 10.509576 11.666140 41 H 4.593563 10.819424 8.944513 8.074370 9.456516 42 H 10.759785 4.605696 3.834703 4.499763 6.087027 43 H 10.581408 5.162515 2.768057 4.406564 7.144852 36 37 38 39 40 36 H 0.000000 37 H 5.541055 0.000000 38 H 6.601265 2.178672 0.000000 39 H 8.330650 4.630427 2.454524 0.000000 40 H 6.568028 6.318441 4.961553 4.306502 0.000000 41 H 4.132260 4.798635 4.301444 4.960432 2.480024 42 H 2.718352 6.914618 8.294016 10.217176 8.813608 43 H 3.393095 5.857555 7.480494 9.613710 8.997314 41 42 43 41 H 0.000000 42 H 6.461501 0.000000 43 H 6.643132 1.781815 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): 0.3450231 0.0570252 0.0542936 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 2809.4521335025 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-23567.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 3.22D-15 for 1778. Iteration 1 A*A^-1 deviation from orthogonality is 4.19D-15 for 2300 2121. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 9. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3212 3165. Error on total polarization charges = 0.00968 SCF Done: E(RM06L) = -1754.61722688 A.U. after 4 cycles NFock= 4 Conv=0.40D-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 -0.000001523 0.000000127 0.000000207 2 9 0.000002044 0.000000059 -0.000000647 3 9 0.000001991 -0.000000847 -0.000000424 4 8 -0.000000149 -0.000000590 0.000000491 5 1 -0.000000307 -0.000000074 0.000000199 6 7 0.000001227 -0.000002478 0.000001336 7 7 0.000002222 -0.000002190 0.000000845 8 7 0.000000838 -0.000001968 0.000000924 9 7 -0.000000609 0.000000742 -0.000000281 10 7 -0.000002535 0.000002874 -0.000001035 11 6 0.000001629 -0.000002453 0.000001002 12 6 0.000000761 -0.000002151 0.000001246 13 6 0.000000610 -0.000001506 0.000000726 14 6 0.000000537 -0.000000594 0.000000222 15 6 0.000001182 -0.000000292 -0.000000367 16 6 0.000001291 -0.000000240 -0.000000256 17 6 0.000002051 -0.000000140 -0.000000627 18 6 0.000002928 0.000000146 -0.000000714 19 6 0.000002714 -0.000001365 -0.000000792 20 6 0.000002075 -0.000000116 -0.000000383 21 6 0.000000338 -0.000000156 -0.000000146 22 6 -0.000000471 0.000000167 0.000000131 23 6 -0.000001939 0.000000647 0.000000488 24 6 -0.000001475 0.000000696 0.000000064 25 6 -0.000001693 0.000001305 -0.000000227 26 6 -0.000002537 0.000001526 -0.000000070 27 6 -0.000002756 0.000001949 -0.000000317 28 6 -0.000002122 0.000002125 -0.000000663 29 6 -0.000001258 0.000001835 -0.000000795 30 6 -0.000001049 0.000001464 -0.000000598 31 6 -0.000002340 0.000002513 -0.000000892 32 1 0.000002515 -0.000002789 0.000000994 33 1 -0.000000063 -0.000001944 0.000001375 34 1 0.000000718 -0.000000264 -0.000000090 35 1 0.000003339 -0.000000121 -0.000001137 36 1 0.000000804 -0.000000099 -0.000000187 37 1 -0.000002684 0.000000748 0.000000485 38 1 -0.000003019 0.000001373 0.000000136 39 1 -0.000003415 0.000002132 -0.000000205 40 1 -0.000000772 0.000001977 -0.000001080 41 1 -0.000000380 0.000001248 -0.000000739 42 1 0.000001158 -0.000001610 0.000000693 43 1 0.000000127 -0.000001664 0.000001109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003415 RMS 0.000001409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000550 RMS 0.000000078 Search for a local minimum. Step number 40 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 40 DE= 4.55D-12 DEPred=-3.20D-12 R=-1.42D+00 Trust test=-1.42D+00 RLast= 1.43D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00242 0.00567 0.00664 0.00955 0.01145 Eigenvalues --- 0.01249 0.01522 0.01580 0.01670 0.01799 Eigenvalues --- 0.01804 0.01829 0.01980 0.02040 0.02047 Eigenvalues --- 0.02064 0.02119 0.02127 0.02137 0.02170 Eigenvalues --- 0.02172 0.02191 0.02206 0.02212 0.02246 Eigenvalues --- 0.02274 0.02287 0.02383 0.02440 0.02455 Eigenvalues --- 0.02466 0.03021 0.03600 0.04613 0.05316 Eigenvalues --- 0.05529 0.05928 0.06583 0.07110 0.07533 Eigenvalues --- 0.08498 0.08556 0.09204 0.12657 0.13488 Eigenvalues --- 0.15210 0.15382 0.15868 0.15982 0.15998 Eigenvalues --- 0.16002 0.16005 0.16034 0.16053 0.16165 Eigenvalues --- 0.16433 0.17500 0.20340 0.21419 0.22120 Eigenvalues --- 0.22928 0.23164 0.23332 0.23625 0.23927 Eigenvalues --- 0.24037 0.24200 0.24641 0.24937 0.24969 Eigenvalues --- 0.25045 0.25136 0.25901 0.26092 0.26268 Eigenvalues --- 0.26798 0.30685 0.32187 0.33801 0.34077 Eigenvalues --- 0.34270 0.34644 0.34856 0.35028 0.35109 Eigenvalues --- 0.35146 0.35184 0.35284 0.35486 0.35676 Eigenvalues --- 0.35851 0.36330 0.36879 0.37857 0.39626 Eigenvalues --- 0.40502 0.41383 0.41637 0.41826 0.42321 Eigenvalues --- 0.43312 0.43879 0.44456 0.45072 0.45420 Eigenvalues --- 0.45871 0.46531 0.46671 0.46895 0.48856 Eigenvalues --- 0.49035 0.50900 0.51202 0.51509 0.52216 Eigenvalues --- 0.53110 0.54134 0.54611 0.55107 0.56128 Eigenvalues --- 0.59057 0.65793 1.22437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-5.31576319D-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= 2.42493986D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000234 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 3.37611 0.00000 0.00000 0.00000 0.00000 3.37611 R2 3.19210 0.00000 0.00000 0.00000 0.00000 3.19210 R3 2.55260 -0.00000 0.00000 -0.00000 -0.00000 2.55260 R4 2.59534 -0.00000 0.00000 -0.00000 -0.00000 2.59533 R5 1.82744 0.00000 0.00000 0.00000 0.00000 1.82744 R6 2.67661 0.00000 0.00000 0.00000 0.00000 2.67661 R7 2.57146 0.00000 0.00000 0.00000 0.00000 2.57146 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.57349 0.00000 0.00000 0.00000 0.00000 2.57349 R10 2.50387 -0.00000 0.00000 -0.00000 -0.00000 2.50387 R11 2.55155 0.00000 0.00000 0.00000 0.00000 2.55155 R12 2.72704 0.00000 0.00000 -0.00000 -0.00000 2.72704 R13 2.54021 0.00000 0.00000 -0.00000 -0.00000 2.54021 R14 2.53741 0.00000 0.00000 0.00000 0.00000 2.53741 R15 2.20883 0.00000 0.00000 0.00000 0.00000 2.20883 R16 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R17 2.04128 0.00000 0.00000 0.00000 0.00000 2.04128 R18 2.93074 0.00000 0.00000 0.00000 0.00000 2.93074 R19 2.05664 -0.00000 0.00000 0.00000 0.00000 2.05664 R20 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R21 2.94909 0.00000 0.00000 0.00000 0.00000 2.94909 R22 2.79108 0.00000 0.00000 -0.00000 -0.00000 2.79108 R23 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R24 2.63511 -0.00000 0.00000 -0.00000 -0.00000 2.63511 R25 2.62340 -0.00000 0.00000 -0.00000 -0.00000 2.62340 R26 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R27 2.63850 -0.00000 0.00000 -0.00000 -0.00000 2.63850 R28 2.60814 -0.00000 0.00000 -0.00000 -0.00000 2.60814 R29 2.05819 -0.00000 0.00000 -0.00000 -0.00000 2.05819 R30 2.58760 -0.00000 0.00000 -0.00000 -0.00000 2.58760 R31 2.60796 0.00000 0.00000 0.00000 0.00000 2.60796 R32 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R33 2.65132 0.00000 0.00000 -0.00000 -0.00000 2.65132 R34 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R35 2.76899 0.00000 0.00000 0.00000 0.00000 2.76899 R36 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R37 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R38 2.61657 0.00000 0.00000 -0.00000 -0.00000 2.61657 R39 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 R40 2.65208 0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R42 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R43 2.69217 -0.00000 0.00000 -0.00000 -0.00000 2.69217 R44 2.61507 0.00000 0.00000 -0.00000 -0.00000 2.61507 R45 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.54884 0.00000 0.00000 0.00000 0.00000 1.54884 A2 1.89608 -0.00000 0.00000 -0.00000 -0.00000 1.89608 A3 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A4 1.77504 -0.00000 0.00000 0.00000 0.00000 1.77504 A5 1.91580 0.00000 0.00000 0.00000 0.00000 1.91580 A6 2.10579 -0.00000 0.00000 -0.00000 -0.00000 2.10579 A7 2.25385 0.00000 0.00000 0.00000 0.00000 2.25385 A8 1.95273 0.00000 0.00000 0.00000 0.00000 1.95273 A9 2.02160 -0.00000 0.00000 -0.00000 -0.00000 2.02160 A10 2.14702 0.00000 0.00000 0.00000 0.00000 2.14702 A11 2.11452 0.00000 0.00000 0.00000 0.00000 2.11452 A12 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A13 2.21871 0.00000 0.00000 0.00000 0.00000 2.21871 A14 2.13494 0.00000 0.00000 0.00000 0.00000 2.13494 A15 1.94375 0.00000 0.00000 0.00000 0.00000 1.94375 A16 1.88171 -0.00000 0.00000 -0.00000 -0.00000 1.88171 A17 1.91145 -0.00000 0.00000 -0.00000 -0.00000 1.91145 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.88666 -0.00000 0.00000 -0.00000 -0.00000 1.88666 A20 1.91214 0.00000 0.00000 -0.00000 -0.00000 1.91214 A21 1.81921 -0.00000 0.00000 -0.00000 -0.00000 1.81921 A22 1.94300 0.00000 0.00000 0.00000 0.00000 1.94300 A23 1.95895 -0.00000 0.00000 -0.00000 -0.00000 1.95895 A24 1.89902 0.00000 0.00000 0.00000 0.00000 1.89902 A25 1.93123 0.00000 0.00000 0.00000 0.00000 1.93123 A26 1.91023 0.00000 0.00000 -0.00000 -0.00000 1.91023 A27 2.08986 0.00000 0.00000 -0.00000 -0.00000 2.08986 A28 2.12179 0.00000 0.00000 -0.00000 -0.00000 2.12179 A29 2.06522 -0.00000 0.00000 0.00000 0.00000 2.06522 A30 2.07759 -0.00000 0.00000 0.00000 0.00000 2.07759 A31 2.12486 0.00000 0.00000 -0.00000 -0.00000 2.12486 A32 2.07938 0.00000 0.00000 -0.00000 -0.00000 2.07938 A33 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 A34 2.08696 -0.00000 0.00000 0.00000 0.00000 2.08696 A35 2.12896 -0.00000 0.00000 -0.00000 -0.00000 2.12896 A36 2.06270 -0.00000 0.00000 -0.00000 -0.00000 2.06270 A37 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A38 2.14955 0.00000 0.00000 0.00000 0.00000 2.14955 A39 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A40 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 A41 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A42 2.12979 -0.00000 0.00000 -0.00000 -0.00000 2.12979 A43 2.23316 0.00000 0.00000 0.00000 0.00000 2.23316 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.00699 -0.00000 0.00000 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2.09352 0.00000 0.00000 -0.00000 -0.00000 2.09352 A65 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A66 2.09572 -0.00000 0.00000 0.00000 0.00000 2.09572 A67 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A68 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A69 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A70 2.10737 -0.00000 0.00000 0.00000 0.00000 2.10737 A71 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A72 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A74 3.14176 -0.00000 0.00000 0.00000 0.00000 3.14176 D1 -0.01462 -0.00000 0.00000 -0.00000 -0.00000 -0.01462 D2 3.06957 -0.00000 0.00000 -0.00000 -0.00000 3.06957 D3 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D4 3.13752 0.00000 0.00000 0.00000 0.00000 3.13752 D5 -2.98218 -0.00000 0.00000 -0.00000 -0.00000 -2.98219 D6 -0.93784 -0.00000 0.00000 -0.00000 -0.00000 -0.93784 D7 1.21029 -0.00000 0.00000 -0.00000 -0.00000 1.21028 D8 0.00321 0.00000 0.00000 0.00000 0.00000 0.00322 D9 3.13440 -0.00000 0.00000 -0.00000 -0.00000 3.13440 D10 -0.01172 -0.00000 0.00000 0.00000 0.00000 -0.01172 D11 3.13375 -0.00000 0.00000 -0.00000 -0.00000 3.13375 D12 -0.01328 0.00000 0.00000 0.00000 0.00000 -0.01328 D13 -3.03319 0.00000 0.00000 0.00000 0.00000 -3.03318 D14 0.00624 -0.00000 0.00000 -0.00000 -0.00000 0.00624 D15 -3.12516 -0.00000 0.00000 -0.00000 -0.00000 -3.12516 D16 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D17 -3.12862 -0.00000 0.00000 -0.00000 -0.00000 -3.12862 D18 3.02318 -0.00000 0.00000 -0.00000 -0.00000 3.02318 D19 -0.12207 -0.00000 0.00000 -0.00000 -0.00000 -0.12207 D20 1.72648 0.00000 0.00000 0.00000 0.00000 1.72648 D21 -0.39145 0.00000 0.00000 0.00000 0.00000 -0.39145 D22 -2.47084 0.00000 0.00000 0.00000 0.00000 -2.47084 D23 -1.26729 -0.00000 0.00000 -0.00000 -0.00000 -1.26729 D24 2.89796 -0.00000 0.00000 -0.00000 -0.00000 2.89796 D25 0.81857 -0.00000 0.00000 -0.00000 -0.00000 0.81857 D26 0.02002 0.00000 0.00000 0.00000 0.00000 0.02002 D27 -3.06634 0.00000 0.00000 0.00000 0.00000 -3.06634 D28 -0.01623 0.00000 0.00000 0.00000 0.00000 -0.01623 D29 3.13139 0.00000 0.00000 -0.00000 -0.00000 3.13139 D30 1.18762 0.00000 0.00000 0.00000 0.00000 1.18762 D31 -0.88694 0.00000 0.00000 0.00000 0.00000 -0.88694 D32 -2.98623 -0.00000 0.00000 0.00000 0.00000 -2.98623 D33 -3.00492 0.00000 0.00000 0.00000 0.00000 -3.00492 D34 1.20370 0.00000 0.00000 0.00000 0.00000 1.20370 D35 -0.89559 -0.00000 0.00000 0.00000 0.00000 -0.89559 D36 -0.91291 0.00000 0.00000 0.00000 0.00000 -0.91290 D37 -2.98747 -0.00000 0.00000 0.00000 0.00000 -2.98747 D38 1.19643 -0.00000 0.00000 0.00000 0.00000 1.19643 D39 -0.08400 -0.00000 0.00000 0.00000 0.00000 -0.08400 D40 -3.10303 -0.00000 0.00000 0.00000 0.00000 -3.10303 D41 1.91120 -0.00000 0.00000 -0.00000 -0.00000 1.91120 D42 -1.10783 0.00000 0.00000 -0.00000 -0.00000 -1.10783 D43 -2.25977 0.00000 0.00000 0.00000 0.00000 -2.25977 D44 1.00439 0.00000 0.00000 0.00000 0.00000 1.00439 D45 0.20843 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D100 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D101 3.14040 0.00000 0.00000 0.00000 0.00000 3.14040 D102 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D103 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 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 0.000014 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.415186D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175960 5.357287 7.775221 2 9 0 0.039405 7.367732 1.070631 3 9 0 2.829273 10.167661 4.825035 4 8 0 2.569315 5.935557 5.052301 5 1 0 1.619741 5.752632 5.048036 6 7 0 4.945932 6.168573 1.651671 7 7 0 4.798792 8.215014 2.635927 8 7 0 4.641411 7.222429 3.554947 9 7 0 1.773142 7.738233 8.786738 10 7 0 0.082700 9.097376 16.079639 11 6 0 4.981366 7.522590 1.521113 12 6 0 4.720372 6.019794 2.946238 13 6 0 4.279763 7.531727 4.917314 14 6 0 2.760206 7.335114 5.157145 15 6 0 1.972728 8.099986 4.047958 16 6 0 1.291156 7.382840 3.062872 17 6 0 0.697460 8.074007 2.015476 18 6 0 0.724655 9.467919 1.939754 19 6 0 1.427007 10.159636 2.905719 20 6 0 2.046300 9.487050 3.925075 21 6 0 2.370740 7.854589 6.483764 22 6 0 2.086705 7.135439 7.626892 23 6 0 1.806374 5.512883 9.416122 24 6 0 1.626386 6.854085 9.786585 25 6 0 1.295658 7.315177 11.137540 26 6 0 1.202046 6.420518 12.213955 27 6 0 0.890006 6.872949 13.484834 28 6 0 0.665100 8.241127 13.701847 29 6 0 0.757446 9.145120 12.631452 30 6 0 1.070084 8.681430 11.365650 31 6 0 0.345097 8.711460 15.007977 32 1 0 5.156254 8.019077 0.576461 33 1 0 4.611181 5.090758 3.486422 34 1 0 1.257475 6.300169 3.066621 35 1 0 0.163146 9.958258 1.145701 36 1 0 2.317799 8.932536 6.595339 37 1 0 1.725757 4.634262 10.041733 38 1 0 1.378350 5.360113 12.066347 39 1 0 0.820462 6.176377 14.312937 40 1 0 0.583394 10.202043 12.801720 41 1 0 1.144028 9.372112 10.532927 42 1 0 4.565397 8.563792 5.111504 43 1 0 4.819433 6.868566 5.597860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318353 0.000000 3 F 5.680678 5.451469 0.000000 4 O 2.811302 4.930037 4.246166 0.000000 5 H 2.811265 4.574469 4.583140 0.967042 0.000000 6 N 6.769696 5.084249 5.526589 4.155344 4.771985 7 N 6.438804 5.081319 3.533275 4.000669 4.689132 8 N 5.231435 5.231769 3.683933 2.862113 3.676970 9 N 2.618078 7.917160 4.765776 4.222506 4.236040 10 N 9.345232 15.108404 11.634229 11.738081 11.629534 11 C 7.188373 4.964866 4.748032 4.561354 5.183865 12 C 5.498365 5.219799 4.930612 3.011585 3.755375 13 C 4.161948 5.727521 3.010081 2.343419 3.202808 14 C 3.332787 4.909523 2.852786 1.416401 1.953667 15 C 4.632083 3.624694 2.369134 2.459547 2.575815 16 C 5.204995 2.352899 3.636791 2.772389 2.589675 17 C 6.537674 1.350775 4.101418 4.159220 3.928842 18 C 7.283972 2.373969 3.639217 5.056510 4.926048 19 C 6.880082 3.617695 2.377012 4.873964 4.903912 20 C 5.647599 4.082522 1.373392 3.762617 3.922865 21 C 2.818211 5.913896 2.883043 2.402332 2.653966 22 C 1.786558 6.872406 4.194780 2.881172 2.963226 23 C 1.689189 8.729826 6.617503 4.450131 4.378640 24 C 2.566714 8.874131 6.086353 4.913884 4.864883 25 C 3.989167 10.145126 7.094811 6.368335 6.295127 26 C 4.667047 11.243782 8.443049 7.307113 7.209087 27 C 6.045708 12.453143 9.466150 8.649069 8.542083 28 C 6.761962 12.676827 9.337717 9.151849 9.054965 29 C 6.320035 11.718672 8.141142 8.427793 8.352288 30 C 5.016380 10.429551 6.934210 7.045984 6.985143 31 C 8.180177 14.005309 10.582247 10.572052 10.468037 32 H 8.233433 5.181756 5.299211 5.573728 6.135037 33 H 4.939143 5.649938 5.544549 2.708298 3.438812 34 H 4.889126 2.570479 4.529907 2.407652 2.087353 35 H 8.316903 2.594565 4.548580 6.101908 5.919221 36 H 3.767578 6.177547 2.218358 3.380253 3.604610 37 H 2.421265 9.528710 7.684412 5.224882 5.118496 38 H 4.364626 11.257402 8.812167 7.137674 7.033423 39 H 6.726813 13.318710 10.487418 9.427399 9.308963 40 H 7.160560 12.080882 8.286897 9.066438 8.999494 41 H 4.978820 9.735132 6.004413 6.624094 6.588700 42 H 4.804838 6.184158 2.380880 3.300828 4.072288 43 H 3.743370 6.602548 3.929633 2.496232 3.433023 6 7 8 9 10 6 N 0.000000 7 N 2.275594 0.000000 8 N 2.196771 1.361834 0.000000 9 N 7.964898 6.871270 5.988710 0.000000 10 N 15.504682 14.274224 13.459761 7.608631 0.000000 11 C 1.360757 1.324989 2.083782 7.945345 15.441100 12 C 1.322466 2.218430 1.350220 6.763921 14.264141 13 C 3.600887 2.437416 1.443086 4.615001 12.027639 14 C 4.292617 3.359553 2.473594 3.782954 11.383123 15 C 4.279309 3.161282 2.852198 4.756757 12.219998 16 C 4.101623 3.630194 3.389997 5.755107 13.184696 17 C 4.670390 4.150394 4.318553 6.864388 14.114740 18 C 5.365431 4.318915 4.795003 7.139491 14.159299 19 C 5.466631 3.901703 4.402395 6.369410 13.284868 20 C 4.958681 3.294874 3.464117 5.173852 12.318319 21 C 5.729169 4.564120 3.759460 2.382090 9.942860 22 C 6.694271 5.781923 4.807788 1.344219 8.905850 23 C 8.400800 7.888417 6.731519 2.312880 7.760290 24 C 8.812839 7.940289 6.932486 1.342739 6.856956 25 C 10.228435 9.238997 8.288448 2.435823 5.391831 26 C 11.209014 10.387272 9.351508 3.715958 4.833427 27 C 12.528784 11.609415 10.620632 4.858061 3.511813 28 C 12.954834 11.812818 10.945701 5.063493 2.593501 29 C 12.122658 10.821649 10.058075 4.218151 3.513909 30 C 10.756302 9.504150 8.711495 2.834555 4.834214 31 C 14.353566 13.158628 12.322639 6.456803 1.168863 32 H 2.150506 2.099421 3.125874 8.884422 16.347850 33 H 2.154079 3.243380 2.132986 6.569394 13.969583 34 H 3.952734 4.048834 3.541193 5.920615 13.362002 35 H 6.123132 5.171933 5.774434 8.118254 14.958947 36 H 6.243910 4.727273 4.191374 2.554455 9.745501 37 H 9.116840 8.781303 7.568225 3.348417 7.686048 38 H 11.038421 10.429895 9.303748 4.070277 5.634922 39 H 13.316426 12.503427 11.464214 5.821157 3.492530 40 H 12.634247 11.183077 10.528457 4.858595 3.495101 41 H 10.178106 8.778314 8.095988 2.472756 5.654017 42 H 4.225200 2.510896 2.056186 4.688878 11.860830 43 H 4.009788 3.253674 2.080962 4.495014 11.716310 11 12 13 14 15 11 C 0.000000 12 C 2.087462 0.000000 13 C 3.467926 2.522938 0.000000 14 C 4.264906 3.234259 1.550880 0.000000 15 C 3.971175 3.618084 2.530041 1.560592 0.000000 16 C 4.001775 3.692021 3.520354 2.558586 1.396149 17 C 4.347448 4.611934 4.641941 3.830269 2.399575 18 C 4.698846 5.372926 5.025285 4.363935 2.805967 19 C 4.637307 5.290198 4.369283 3.850229 2.417577 20 C 4.272324 4.486720 3.129886 2.580404 1.394439 21 C 5.617250 4.626157 2.490456 1.476975 2.480279 22 C 6.768271 5.485379 3.508328 2.567708 3.708384 23 C 8.743607 7.113911 5.516580 4.729610 5.961373 24 C 8.945435 7.553750 5.586538 4.790475 5.882522 25 C 10.300637 8.972408 6.902390 6.157144 7.164951 26 C 11.394503 9.921178 7.996756 7.284430 8.372459 27 C 12.660643 11.245514 9.237253 8.547611 9.577711 28 C 12.942825 11.707377 9.525600 8.844335 9.743069 29 C 11.996405 10.921347 8.632363 7.946851 8.731872 30 C 10.656263 9.554863 7.294169 6.573783 7.396044 31 C 14.310972 13.110059 10.894717 10.235525 11.097077 32 H 1.081412 3.130969 4.455193 5.214548 4.710910 33 H 3.148536 1.080198 2.848792 3.354782 4.041313 34 H 4.213107 3.476314 3.751802 2.774816 2.171163 35 H 5.411899 6.286632 6.087664 5.451356 3.892410 36 H 5.901720 5.250939 2.937233 2.194512 2.702104 37 H 9.567779 7.825181 6.417002 5.676609 6.928029 38 H 11.351652 9.735537 8.015160 7.317598 8.494396 39 H 13.518734 12.018138 10.103537 9.430472 10.507035 40 H 12.400554 11.477645 9.108106 8.449694 9.109185 41 H 9.967883 9.032504 6.689915 5.971635 6.660321 42 H 3.761387 3.344296 1.088327 2.184135 2.840454 43 H 4.132050 2.785916 1.092780 2.156922 3.467322 16 17 18 19 20 16 C 0.000000 17 C 1.388245 0.000000 18 C 2.435134 1.396232 0.000000 19 C 2.784556 2.382146 1.380166 0.000000 20 C 2.396109 2.731781 2.385081 1.369300 0.000000 21 C 3.618086 4.776359 5.095140 4.359619 3.052389 22 C 4.639438 5.856526 6.295966 5.645392 4.385791 23 C 6.642738 7.909400 8.526928 8.007595 6.782563 24 C 6.752798 7.920937 8.319736 7.636277 6.439420 25 C 8.074952 9.173097 9.463593 8.710400 7.569685 26 C 9.201974 10.343964 10.727244 10.033686 8.878171 27 C 10.442135 11.533680 11.834276 11.090913 9.977952 28 C 10.691884 11.687611 11.826047 10.991704 9.952151 29 C 9.744137 10.670043 10.696620 9.801399 8.807898 30 C 8.406624 9.377290 9.464957 8.595517 7.547462 31 C 12.055944 13.012901 13.095600 12.236519 11.239500 32 H 4.639614 4.685576 4.857652 4.890268 4.799997 33 H 4.056550 5.136211 6.054487 6.014126 5.108661 34 H 1.083201 2.136591 3.404169 3.866538 3.393435 35 H 3.403047 2.142989 1.089149 2.176135 3.390166 36 H 3.991726 4.933326 4.949668 3.989057 2.740713 37 H 7.513192 8.792613 9.487281 9.030044 7.814461 38 H 9.228304 10.433065 10.947570 10.341900 9.151944 39 H 11.324357 12.443619 12.803869 12.097886 10.971367 40 H 10.163366 10.994754 10.887663 9.931985 9.024752 41 H 7.731790 8.627368 8.603934 7.672977 6.670159 42 H 4.038835 4.978575 5.062483 4.154720 2.933576 43 H 4.374858 5.592604 6.074996 5.439423 4.164725 21 22 23 24 25 21 C 0.000000 22 C 1.380071 0.000000 23 C 3.794841 2.431587 0.000000 24 C 3.530396 2.226056 1.403019 0.000000 25 C 4.806703 3.603152 2.544086 1.465287 0.000000 26 C 6.021420 4.725979 3.002813 2.502033 1.402800 27 C 7.222961 5.984686 4.386790 3.770896 2.422790 28 C 7.426934 6.336291 5.207040 4.263477 2.798332 29 C 6.485542 5.554401 4.963038 3.754619 2.422837 30 C 5.119393 4.171561 3.792423 2.478328 1.403412 31 C 8.803390 7.745803 6.605685 5.688100 4.222968 32 H 6.533174 7.740253 9.779688 9.931946 11.266590 33 H 4.652138 5.262812 6.573163 7.190993 8.630199 34 H 3.915667 4.709711 6.421626 6.752840 8.134583 35 H 6.147667 7.326270 9.532126 9.297410 10.397370 36 H 1.084999 2.084962 4.462331 3.870667 4.928713 37 H 4.842071 3.495372 1.081602 2.236647 2.927983 38 H 6.194553 4.833458 2.688910 2.736931 2.166056 39 H 8.155716 6.872144 5.038952 4.647221 3.406732 40 H 6.972928 6.200230 5.911529 4.624683 3.407464 41 H 4.494822 3.786342 4.071806 2.670235 2.149308 42 H 2.683763 3.809368 5.953989 5.780767 6.968740 43 H 2.784450 3.414087 5.049309 5.266989 6.580615 26 27 28 29 30 26 C 0.000000 27 C 1.384628 0.000000 28 C 2.411794 1.403421 0.000000 29 C 2.792030 2.430760 1.404093 0.000000 30 C 2.418421 2.791769 2.411575 1.383837 0.000000 31 C 3.713400 2.448880 1.424637 2.450707 3.713900 32 H 12.394451 13.643334 13.874275 12.881781 11.556041 33 H 9.463630 10.816265 11.395231 10.720107 9.354920 34 H 9.148294 10.440416 10.827108 9.991485 8.635937 35 H 11.666240 12.739767 12.682953 11.529825 10.339255 36 H 6.254917 7.331141 7.328842 6.238153 4.937177 37 H 2.860687 4.191079 5.246990 5.290757 4.308391 38 H 1.085048 2.130553 3.388780 3.877002 3.408394 39 H 2.147309 1.084344 2.158880 3.412447 3.876093 40 H 3.876613 3.412260 2.159188 1.084606 2.147423 41 H 3.397223 3.876093 3.398610 2.145874 1.084406 42 H 8.145586 9.299468 9.439832 8.449146 7.165571 43 H 7.553737 8.811627 9.209615 8.435274 7.114176 31 32 33 34 35 31 C 0.000000 32 H 15.228108 0.000000 33 H 12.808403 4.164136 0.000000 34 H 12.216495 4.935181 3.589743 0.000000 35 H 13.919422 5.386611 6.996895 4.274237 0.000000 36 H 8.643663 6.717002 5.448323 4.528299 5.949217 37 H 6.572165 10.621518 7.176779 7.186566 10.484563 38 H 4.577371 12.383866 9.172724 9.049497 11.911347 39 H 2.671273 14.521893 11.522219 11.255484 13.715348 40 H 2.673236 13.233796 11.363234 10.509575 11.666140 41 H 4.593563 10.819421 8.944517 8.074369 9.456517 42 H 10.759783 4.605696 3.834703 4.499764 6.087030 43 H 10.581410 5.162516 2.768057 4.406562 7.144853 36 37 38 39 40 36 H 0.000000 37 H 5.541056 0.000000 38 H 6.601266 2.178673 0.000000 39 H 8.330651 4.630428 2.454524 0.000000 40 H 6.568027 6.318442 4.961553 4.306502 0.000000 41 H 4.132260 4.798636 4.301444 4.960432 2.480024 42 H 2.718352 6.914616 8.294015 10.217174 8.813606 43 H 3.393097 5.857555 7.480495 9.613711 8.997316 41 42 43 41 H 0.000000 42 H 6.461500 0.000000 43 H 6.643134 1.781815 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): 0.3450231 0.0570252 0.0542936 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 2809.4520205194 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-23567.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 3.66D-15 for 1110. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 2300 2121. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1110. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2015 746. Error on total polarization charges = 0.00968 SCF Done: E(RM06L) = -1754.61722688 A.U. after 4 cycles NFock= 4 Conv=0.46D-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 -0.000001446 0.000000232 0.000000739 2 9 0.000001931 -0.000000158 -0.000000843 3 9 0.000002203 -0.000000657 -0.000000088 4 8 -0.000000217 -0.000000549 0.000000444 5 1 -0.000000270 -0.000000080 0.000000112 6 7 0.000001097 -0.000002469 0.000001205 7 7 0.000001537 -0.000002216 0.000000818 8 7 0.000001211 -0.000001925 0.000000970 9 7 -0.000000586 0.000000342 -0.000000036 10 7 -0.000002528 0.000002857 -0.000001074 11 6 0.000002187 -0.000002580 0.000001079 12 6 0.000000475 -0.000002039 0.000001260 13 6 0.000000730 -0.000001476 0.000000860 14 6 0.000000434 -0.000000703 0.000000328 15 6 0.000001469 -0.000000685 0.000000096 16 6 0.000001291 -0.000000358 -0.000000285 17 6 0.000001987 -0.000000232 -0.000000609 18 6 0.000002580 -0.000000735 -0.000001115 19 6 0.000002876 0.000000931 -0.000000750 20 6 0.000002108 -0.000001047 -0.000000380 21 6 0.000000252 -0.000000253 0.000000234 22 6 -0.000000518 0.000000181 -0.000000024 23 6 -0.000002023 0.000000704 -0.000000030 24 6 -0.000001379 0.000001042 -0.000000182 25 6 -0.000001649 0.000001253 -0.000000320 26 6 -0.000002515 0.000001546 -0.000000183 27 6 -0.000002751 0.000001951 -0.000000331 28 6 -0.000002110 0.000002062 -0.000000701 29 6 -0.000001261 0.000001853 -0.000000820 30 6 -0.000001032 0.000001379 -0.000000631 31 6 -0.000002351 0.000002548 -0.000000825 32 1 0.000002518 -0.000002795 0.000000996 33 1 -0.000000062 -0.000001949 0.000001370 34 1 0.000000711 -0.000000299 -0.000000073 35 1 0.000003291 -0.000000011 -0.000001255 36 1 0.000000829 -0.000000196 -0.000000223 37 1 -0.000002658 0.000000946 0.000000333 38 1 -0.000003036 0.000001456 0.000000164 39 1 -0.000003416 0.000002145 -0.000000212 40 1 -0.000000770 0.000001967 -0.000001079 41 1 -0.000000385 0.000001228 -0.000000688 42 1 0.000001167 -0.000001593 0.000000662 43 1 0.000000079 -0.000001618 0.000001087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003416 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000744 RMS 0.000000103 Search for a local minimum. Step number 41 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 41 DE= 3.18D-12 DEPred=-4.42D-12 R=-7.21D-01 Trust test=-7.21D-01 RLast= 1.52D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00242 0.00565 0.00675 0.00955 0.01138 Eigenvalues --- 0.01245 0.01521 0.01579 0.01668 0.01800 Eigenvalues --- 0.01805 0.01829 0.01980 0.02040 0.02047 Eigenvalues --- 0.02063 0.02119 0.02127 0.02136 0.02170 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02246 Eigenvalues --- 0.02275 0.02287 0.02383 0.02441 0.02455 Eigenvalues --- 0.02465 0.03012 0.03611 0.04610 0.05317 Eigenvalues --- 0.05529 0.05933 0.06581 0.07113 0.07533 Eigenvalues --- 0.08496 0.08555 0.09208 0.12690 0.13292 Eigenvalues --- 0.15205 0.15431 0.15862 0.15982 0.15999 Eigenvalues --- 0.16002 0.16005 0.16032 0.16053 0.16155 Eigenvalues --- 0.16493 0.17477 0.20345 0.21415 0.22120 Eigenvalues --- 0.22932 0.23152 0.23428 0.23634 0.23908 Eigenvalues --- 0.24042 0.24230 0.24639 0.24937 0.24964 Eigenvalues --- 0.25046 0.25134 0.25904 0.26091 0.26277 Eigenvalues --- 0.26781 0.30769 0.32225 0.33787 0.34066 Eigenvalues --- 0.34279 0.34661 0.34855 0.35030 0.35109 Eigenvalues --- 0.35145 0.35186 0.35283 0.35491 0.35677 Eigenvalues --- 0.35840 0.36360 0.36841 0.37830 0.39655 Eigenvalues --- 0.40462 0.41374 0.41648 0.41833 0.42321 Eigenvalues --- 0.43363 0.43754 0.44395 0.45142 0.45423 Eigenvalues --- 0.45912 0.46531 0.46670 0.46833 0.49001 Eigenvalues --- 0.49041 0.50962 0.51220 0.51573 0.52177 Eigenvalues --- 0.53109 0.54134 0.54609 0.55052 0.56123 Eigenvalues --- 0.59066 0.65758 1.22440 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-8.51747075D-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= 2.42480558D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000251 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 3.37611 -0.00000 0.00000 -0.00000 -0.00000 3.37611 R2 3.19210 -0.00000 0.00000 -0.00000 -0.00000 3.19210 R3 2.55260 0.00000 0.00000 0.00000 0.00000 2.55260 R4 2.59533 0.00000 0.00000 0.00000 0.00000 2.59534 R5 1.82744 -0.00000 0.00000 -0.00000 -0.00000 1.82744 R6 2.67661 -0.00000 0.00000 -0.00000 -0.00000 2.67661 R7 2.57146 -0.00000 0.00000 -0.00000 -0.00000 2.57146 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.57349 -0.00000 0.00000 -0.00000 -0.00000 2.57349 R10 2.50387 0.00000 0.00000 0.00000 0.00000 2.50387 R11 2.55155 -0.00000 0.00000 -0.00000 -0.00000 2.55155 R12 2.72704 -0.00000 0.00000 0.00000 0.00000 2.72704 R13 2.54021 -0.00000 0.00000 0.00000 0.00000 2.54021 R14 2.53741 -0.00000 0.00000 -0.00000 -0.00000 2.53741 R15 2.20883 -0.00000 0.00000 -0.00000 -0.00000 2.20883 R16 2.04357 0.00000 0.00000 -0.00000 -0.00000 2.04357 R17 2.04128 0.00000 0.00000 -0.00000 -0.00000 2.04128 R18 2.93074 -0.00000 0.00000 0.00000 0.00000 2.93074 R19 2.05664 0.00000 0.00000 -0.00000 -0.00000 2.05664 R20 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R21 2.94909 -0.00000 0.00000 -0.00000 -0.00000 2.94909 R22 2.79108 -0.00000 0.00000 0.00000 0.00000 2.79108 R23 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R24 2.63511 0.00000 0.00000 0.00000 0.00000 2.63511 R25 2.62340 0.00000 0.00000 0.00000 0.00000 2.62340 R26 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R27 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R28 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R29 2.05819 0.00000 0.00000 0.00000 0.00000 2.05819 R30 2.58760 0.00000 0.00000 0.00000 0.00000 2.58760 R31 2.60796 -0.00000 0.00000 -0.00000 -0.00000 2.60795 R32 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R33 2.65132 -0.00000 0.00000 0.00000 0.00000 2.65132 R34 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R35 2.76899 -0.00000 0.00000 -0.00000 -0.00000 2.76899 R36 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R37 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R38 2.61657 -0.00000 0.00000 0.00000 0.00000 2.61657 R39 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 R40 2.65208 -0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R42 2.65335 -0.00000 0.00000 0.00000 0.00000 2.65335 R43 2.69217 0.00000 0.00000 0.00000 0.00000 2.69217 R44 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R45 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.54884 -0.00000 0.00000 -0.00000 -0.00000 1.54884 A2 1.89608 0.00000 0.00000 0.00000 0.00000 1.89608 A3 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A4 1.77504 -0.00000 0.00000 -0.00000 -0.00000 1.77504 A5 1.91580 -0.00000 0.00000 -0.00000 -0.00000 1.91580 A6 2.10579 0.00000 0.00000 0.00000 0.00000 2.10579 A7 2.25385 -0.00000 0.00000 -0.00000 -0.00000 2.25385 A8 1.95273 -0.00000 0.00000 -0.00000 -0.00000 1.95273 A9 2.02160 0.00000 0.00000 0.00000 0.00000 2.02160 A10 2.14702 -0.00000 0.00000 -0.00000 -0.00000 2.14702 A11 2.11452 -0.00000 0.00000 -0.00000 -0.00000 2.11452 A12 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A13 2.21871 -0.00000 0.00000 -0.00000 -0.00000 2.21871 A14 2.13494 -0.00000 0.00000 -0.00000 -0.00000 2.13494 A15 1.94375 -0.00000 0.00000 -0.00000 -0.00000 1.94375 A16 1.88171 0.00000 0.00000 0.00000 0.00000 1.88171 A17 1.91145 0.00000 0.00000 0.00000 0.00000 1.91145 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.88666 0.00000 0.00000 0.00000 0.00000 1.88666 A20 1.91214 -0.00000 0.00000 0.00000 0.00000 1.91214 A21 1.81921 0.00000 0.00000 0.00000 0.00000 1.81921 A22 1.94300 -0.00000 0.00000 -0.00000 -0.00000 1.94300 A23 1.95895 0.00000 0.00000 0.00000 0.00000 1.95895 A24 1.89902 -0.00000 0.00000 -0.00000 -0.00000 1.89902 A25 1.93123 -0.00000 0.00000 -0.00000 -0.00000 1.93123 A26 1.91023 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0.00000 0.00000 0.00000 2.09196 A64 2.09352 -0.00000 0.00000 0.00000 0.00000 2.09352 A65 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A66 2.09572 0.00000 0.00000 -0.00000 -0.00000 2.09572 A67 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A68 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A69 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A70 2.10737 0.00000 0.00000 -0.00000 -0.00000 2.10737 A71 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A72 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A74 3.14176 -0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 -0.01462 0.00000 0.00000 0.00000 0.00000 -0.01462 D2 3.06957 0.00000 0.00000 0.00000 0.00000 3.06957 D3 0.00536 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D4 3.13752 -0.00000 0.00000 -0.00000 -0.00000 3.13752 D5 -2.98219 0.00000 0.00000 0.00000 0.00000 -2.98218 D6 -0.93784 0.00000 0.00000 0.00000 0.00000 -0.93784 D7 1.21028 0.00000 0.00000 0.00000 0.00000 1.21029 D8 0.00322 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0.00000 0.00000 0.00000 0.00000 0.06284 D82 -3.08172 0.00000 0.00000 0.00000 0.00000 -3.08172 D83 3.14029 -0.00000 0.00000 -0.00000 -0.00000 3.14029 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 -3.13428 0.00000 0.00000 0.00000 0.00000 -3.13428 D87 -3.14044 0.00000 0.00000 -0.00000 -0.00000 -3.14044 D88 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 D89 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D90 3.14022 -0.00000 0.00000 -0.00000 -0.00000 3.14022 D91 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14017 0.00000 0.00000 -0.00000 -0.00000 -3.14017 D93 3.13538 -0.00000 0.00000 -0.00000 -0.00000 3.13538 D94 -0.00415 0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D96 -3.14049 0.00000 0.00000 -0.00000 -0.00000 -3.14049 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 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D100 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D101 3.14040 -0.00000 0.00000 -0.00000 -0.00000 3.14040 D102 -0.00119 -0.00000 0.00000 0.00000 0.00000 -0.00119 D103 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -3.14078 -0.00000 0.00000 0.00000 0.00000 -3.14078 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 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.488584D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175962 5.357289 7.775220 2 9 0 0.039405 7.367733 1.070631 3 9 0 2.829270 10.167661 4.825038 4 8 0 2.569315 5.935558 5.052300 5 1 0 1.619742 5.752633 5.048032 6 7 0 4.945933 6.168568 1.651675 7 7 0 4.798790 8.215011 2.635925 8 7 0 4.641411 7.222429 3.554948 9 7 0 1.773143 7.738234 8.786737 10 7 0 0.082700 9.097373 16.079639 11 6 0 4.981368 7.522584 1.521113 12 6 0 4.720372 6.019792 2.946242 13 6 0 4.279762 7.531729 4.917314 14 6 0 2.760206 7.335116 5.157145 15 6 0 1.972727 8.099986 4.047958 16 6 0 1.291156 7.382840 3.062872 17 6 0 0.697460 8.074008 2.015477 18 6 0 0.724654 9.467920 1.939756 19 6 0 1.427004 10.159640 2.905721 20 6 0 2.046298 9.487051 3.925076 21 6 0 2.370740 7.854590 6.483764 22 6 0 2.086706 7.135440 7.626892 23 6 0 1.806374 5.512884 9.416120 24 6 0 1.626386 6.854087 9.786584 25 6 0 1.295659 7.315178 11.137539 26 6 0 1.202046 6.420518 12.213953 27 6 0 0.890006 6.872948 13.484833 28 6 0 0.665100 8.241126 13.701847 29 6 0 0.757446 9.145120 12.631452 30 6 0 1.070084 8.681431 11.365650 31 6 0 0.345097 8.711458 15.007977 32 1 0 5.156256 8.019069 0.576461 33 1 0 4.611181 5.090758 3.486428 34 1 0 1.257476 6.300169 3.066620 35 1 0 0.163145 9.958258 1.145702 36 1 0 2.317799 8.932537 6.595339 37 1 0 1.725757 4.634263 10.041731 38 1 0 1.378350 5.360113 12.066345 39 1 0 0.820463 6.176376 14.312935 40 1 0 0.583394 10.202042 12.801721 41 1 0 1.144028 9.372113 10.532928 42 1 0 4.565395 8.563795 5.111501 43 1 0 4.819433 6.868571 5.597862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318352 0.000000 3 F 5.680675 5.451469 0.000000 4 O 2.811302 4.930037 4.246165 0.000000 5 H 2.811269 4.574465 4.583138 0.967042 0.000000 6 N 6.769692 5.084253 5.526594 4.155341 4.771980 7 N 6.438801 5.081316 3.533280 4.000666 4.689127 8 N 5.231432 5.231768 3.683935 2.862111 3.676966 9 N 2.618078 7.917160 4.765772 4.222505 4.236043 10 N 9.345231 15.108404 11.634226 11.738080 11.629537 11 C 7.188370 4.964868 4.748039 4.561352 5.183861 12 C 5.498360 5.219800 4.930614 3.011581 3.755370 13 C 4.161947 5.727521 3.010080 2.343419 3.202808 14 C 3.332786 4.909523 2.852784 1.416401 1.953667 15 C 4.632081 3.624694 2.369134 2.459546 2.575813 16 C 5.204994 2.352899 3.636791 2.772389 2.589672 17 C 6.537673 1.350776 4.101418 4.159219 3.928839 18 C 7.283971 2.373969 3.639217 5.056510 4.926045 19 C 6.880083 3.617697 2.377013 4.873966 4.903912 20 C 5.647598 4.082521 1.373393 3.762616 3.922863 21 C 2.818211 5.913896 2.883040 2.402332 2.653968 22 C 1.786558 6.872406 4.194777 2.881171 2.963229 23 C 1.689188 8.729825 6.617499 4.450130 4.378642 24 C 2.566714 8.874130 6.086349 4.913884 4.864886 25 C 3.989166 10.145125 7.094807 6.368334 6.295130 26 C 4.667046 11.243780 8.443045 7.307112 7.209089 27 C 6.045707 12.453142 9.466146 8.649068 8.542085 28 C 6.761961 12.676826 9.337714 9.151848 9.054968 29 C 6.320035 11.718672 8.141139 8.427793 8.352292 30 C 5.016380 10.429551 6.934207 7.045984 6.985147 31 C 8.180177 14.005309 10.582244 10.572051 10.468040 32 H 8.233430 5.181757 5.299219 5.573726 6.135032 33 H 4.939137 5.649940 5.544550 2.708295 3.438807 34 H 4.889126 2.570479 4.529908 2.407652 2.087349 35 H 8.316903 2.594565 4.548581 6.101908 5.919217 36 H 3.767577 6.177547 2.218355 3.380253 3.604612 37 H 2.421264 9.528708 7.684408 5.224881 5.118498 38 H 4.364624 11.257400 8.812163 7.137672 7.033425 39 H 6.726811 13.318709 10.487414 9.427398 9.308965 40 H 7.160560 12.080882 8.286895 9.066438 8.999497 41 H 4.978820 9.735132 6.004410 6.624094 6.588704 42 H 4.804839 6.184156 2.380878 3.300828 4.072289 43 H 3.743369 6.602549 3.929631 2.496233 3.433024 6 7 8 9 10 6 N 0.000000 7 N 2.275594 0.000000 8 N 2.196771 1.361834 0.000000 9 N 7.964896 6.871270 5.988709 0.000000 10 N 15.504680 14.274225 13.459760 7.608631 0.000000 11 C 1.360757 1.324989 2.083782 7.945345 15.441100 12 C 1.322466 2.218430 1.350220 6.763918 14.264138 13 C 3.600887 2.437416 1.443086 4.615000 12.027638 14 C 4.292617 3.359552 2.473594 3.782954 11.383122 15 C 4.279311 3.161281 2.852198 4.756756 12.219997 16 C 4.101625 3.630191 3.389996 5.755106 13.184696 17 C 4.670394 4.150391 4.318553 6.864387 14.114739 18 C 5.365437 4.318914 4.795004 7.139489 14.159298 19 C 5.466639 3.901706 4.402399 6.369409 13.284867 20 C 4.958686 3.294876 3.464119 5.173850 12.318319 21 C 5.729169 4.564120 3.759459 2.382089 9.942860 22 C 6.694269 5.781922 4.807787 1.344219 8.905850 23 C 8.400796 7.888415 6.731517 2.312879 7.760289 24 C 8.812836 7.940289 6.932484 1.342739 6.856956 25 C 10.228433 9.238997 8.288446 2.435823 5.391831 26 C 11.209010 10.387271 9.351506 3.715957 4.833427 27 C 12.528780 11.609415 10.620630 4.858060 3.511813 28 C 12.954832 11.812819 10.945700 5.063493 2.593501 29 C 12.122656 10.821651 10.058074 4.218151 3.513909 30 C 10.756301 9.504151 8.711494 2.834555 4.834214 31 C 14.353564 13.158629 12.322638 6.456803 1.168863 32 H 2.150506 2.099421 3.125874 8.884423 16.347852 33 H 2.154079 3.243380 2.132986 6.569389 13.969577 34 H 3.952734 4.048830 3.541192 5.920615 13.362002 35 H 6.123138 5.171932 5.774434 8.118253 14.958946 36 H 6.243911 4.727274 4.191374 2.554454 9.745501 37 H 9.116835 8.781301 7.568222 3.348416 7.686047 38 H 11.038415 10.429893 9.303745 4.070276 5.634922 39 H 13.316421 12.503427 11.464212 5.821156 3.492530 40 H 12.634247 11.183079 10.528457 4.858595 3.495101 41 H 10.178106 8.778315 8.095988 2.472756 5.654017 42 H 4.225200 2.510896 2.056186 4.688879 11.860831 43 H 4.009788 3.253674 2.080962 4.495012 11.716307 11 12 13 14 15 11 C 0.000000 12 C 2.087461 0.000000 13 C 3.467926 2.522938 0.000000 14 C 4.264907 3.234257 1.550880 0.000000 15 C 3.971178 3.618085 2.530041 1.560591 0.000000 16 C 4.001777 3.692022 3.520353 2.558586 1.396149 17 C 4.347451 4.611935 4.641940 3.830269 2.399575 18 C 4.698852 5.372929 5.025285 4.363934 2.805967 19 C 4.637316 5.290204 4.369285 3.850230 2.417580 20 C 4.272330 4.486722 3.129885 2.580404 1.394439 21 C 5.617251 4.626156 2.490456 1.476975 2.480279 22 C 6.768270 5.485376 3.508327 2.567708 3.708383 23 C 8.743604 7.113907 5.516579 4.729608 5.961370 24 C 8.945434 7.553746 5.586537 4.790474 5.882520 25 C 10.300636 8.972404 6.902389 6.157143 7.164949 26 C 11.394501 9.921173 7.996754 7.284428 8.372457 27 C 12.660642 11.245509 9.237252 8.547609 9.577709 28 C 12.942826 11.707373 9.525599 8.844334 9.743068 29 C 11.996407 10.921344 8.632362 7.946850 8.731872 30 C 10.656264 9.554860 7.294168 6.573782 7.396043 31 C 14.310972 13.110055 10.894716 10.235525 11.097076 32 H 1.081412 3.130969 4.455193 5.214549 4.710913 33 H 3.148536 1.080198 2.848791 3.354780 4.041313 34 H 4.213106 3.476313 3.751802 2.774816 2.171163 35 H 5.411905 6.286635 6.087663 5.451356 3.892410 36 H 5.901723 5.250938 2.937232 2.194511 2.702103 37 H 9.567775 7.825176 6.417001 5.676607 6.928026 38 H 11.351649 9.735531 8.015158 7.317596 8.494394 39 H 13.518732 12.018133 10.103536 9.430470 10.507033 40 H 12.400556 11.477643 9.108106 8.449694 9.109185 41 H 9.967885 9.032502 6.689915 5.971635 6.660321 42 H 3.761388 3.344296 1.088327 2.184135 2.840452 43 H 4.132049 2.785916 1.092780 2.156922 3.467322 16 17 18 19 20 16 C 0.000000 17 C 1.388245 0.000000 18 C 2.435134 1.396232 0.000000 19 C 2.784559 2.382148 1.380167 0.000000 20 C 2.396109 2.731780 2.385080 1.369301 0.000000 21 C 3.618086 4.776358 5.095140 4.359620 3.052389 22 C 4.639437 5.856525 6.295965 5.645392 4.385790 23 C 6.642736 7.909397 8.526925 8.007594 6.782561 24 C 6.752796 7.920935 8.319733 7.636276 6.439418 25 C 8.074951 9.173095 9.463591 8.710398 7.569684 26 C 9.201972 10.343962 10.727241 10.033685 8.878169 27 C 10.442134 11.533678 11.834273 11.090911 9.977951 28 C 10.691883 11.687609 11.826046 10.991703 9.952150 29 C 9.744136 10.670042 10.696619 9.801398 8.807897 30 C 8.406624 9.377289 9.464955 8.595516 7.547461 31 C 12.055944 13.012900 13.095599 12.236518 11.239499 32 H 4.639616 4.685579 4.857659 4.890278 4.800004 33 H 4.056551 5.136214 6.054489 6.014131 5.108662 34 H 1.083201 2.136591 3.404169 3.866541 3.393435 35 H 3.403047 2.142988 1.089149 2.176135 3.390165 36 H 3.991726 4.933326 4.949667 3.989057 2.740712 37 H 7.513189 8.792610 9.487278 9.030043 7.814459 38 H 9.228302 10.433062 10.947567 10.341899 9.151942 39 H 11.324355 12.443617 12.803867 12.097885 10.971366 40 H 10.163366 10.994754 10.887662 9.931984 9.024751 41 H 7.731790 8.627367 8.603933 7.672976 6.670158 42 H 4.038834 4.978572 5.062480 4.154718 2.933574 43 H 4.374858 5.592604 6.074996 5.439424 4.164724 21 22 23 24 25 21 C 0.000000 22 C 1.380070 0.000000 23 C 3.794839 2.431586 0.000000 24 C 3.530395 2.226056 1.403019 0.000000 25 C 4.806702 3.603152 2.544086 1.465286 0.000000 26 C 6.021418 4.725978 3.002812 2.502033 1.402800 27 C 7.222960 5.984686 4.386790 3.770896 2.422790 28 C 7.426933 6.336291 5.207039 4.263476 2.798331 29 C 6.485542 5.554401 4.963038 3.754619 2.422837 30 C 5.119393 4.171561 3.792423 2.478327 1.403412 31 C 8.803389 7.745802 6.605685 5.688100 4.222968 32 H 6.533176 7.740254 9.779686 9.931946 11.266590 33 H 4.652136 5.262807 6.573156 7.190987 8.630193 34 H 3.915667 4.709711 6.421624 6.752839 8.134582 35 H 6.147667 7.326269 9.532123 9.297408 10.397368 36 H 1.084999 2.084962 4.462330 3.870666 4.928712 37 H 4.842069 3.495370 1.081602 2.236647 2.927983 38 H 6.194551 4.833456 2.688910 2.736931 2.166056 39 H 8.155715 6.872143 5.038952 4.647220 3.406732 40 H 6.972928 6.200230 5.911529 4.624683 3.407464 41 H 4.494822 3.786343 4.071806 2.670235 2.149308 42 H 2.683764 3.809369 5.953990 5.780768 6.968741 43 H 2.784449 3.414086 5.049308 5.266987 6.580613 26 27 28 29 30 26 C 0.000000 27 C 1.384628 0.000000 28 C 2.411794 1.403421 0.000000 29 C 2.792030 2.430760 1.404093 0.000000 30 C 2.418421 2.791769 2.411575 1.383837 0.000000 31 C 3.713400 2.448880 1.424637 2.450707 3.713900 32 H 12.394450 13.643334 13.874277 12.881784 11.556043 33 H 9.463623 10.816258 11.395225 10.720102 9.354915 34 H 9.148293 10.440415 10.827108 9.991485 8.635938 35 H 11.666238 12.739765 12.682952 11.529824 10.339254 36 H 6.254916 7.331141 7.328841 6.238153 4.937177 37 H 2.860687 4.191078 5.246989 5.290757 4.308391 38 H 1.085048 2.130553 3.388779 3.877002 3.408394 39 H 2.147309 1.084344 2.158879 3.412447 3.876093 40 H 3.876613 3.412260 2.159188 1.084606 2.147423 41 H 3.397223 3.876093 3.398610 2.145874 1.084406 42 H 8.145587 9.299469 9.439833 8.449147 7.165572 43 H 7.553735 8.811625 9.209613 8.435272 7.114173 31 32 33 34 35 31 C 0.000000 32 H 15.228110 0.000000 33 H 12.808397 4.164136 0.000000 34 H 12.216495 4.935180 3.589743 0.000000 35 H 13.919422 5.386618 6.996898 4.274237 0.000000 36 H 8.643663 6.717005 5.448320 4.528300 5.949217 37 H 6.572164 10.621515 7.176772 7.186564 10.484560 38 H 4.577371 12.383863 9.172716 9.049495 11.911344 39 H 2.671273 14.521892 11.522212 11.255483 13.715347 40 H 2.673236 13.233799 11.363229 10.509576 11.666141 41 H 4.593563 10.819424 8.944513 8.074370 9.456517 42 H 10.759785 4.605696 3.834703 4.499763 6.087027 43 H 10.581408 5.162515 2.768057 4.406564 7.144852 36 37 38 39 40 36 H 0.000000 37 H 5.541055 0.000000 38 H 6.601264 2.178672 0.000000 39 H 8.330650 4.630427 2.454524 0.000000 40 H 6.568028 6.318441 4.961553 4.306502 0.000000 41 H 4.132260 4.798635 4.301444 4.960432 2.480024 42 H 2.718352 6.914618 8.294016 10.217176 8.813608 43 H 3.393095 5.857554 7.480493 9.613709 8.997314 41 42 43 41 H 0.000000 42 H 6.461501 0.000000 43 H 6.643132 1.781815 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): 0.3450231 0.0570252 0.0542936 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 2809.4521762546 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-23567.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 3.55D-15 for 2305. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2897 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2305. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3160 492. Error on total polarization charges = 0.00968 SCF Done: E(RM06L) = -1754.61722688 A.U. after 4 cycles NFock= 4 Conv=0.52D-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 -0.000001490 0.000000098 0.000000072 2 9 0.000002084 0.000000132 -0.000000579 3 9 0.000001912 -0.000000927 -0.000000544 4 8 -0.000000093 -0.000000615 0.000000477 5 1 -0.000000342 -0.000000067 0.000000217 6 7 0.000001211 -0.000002467 0.000001352 7 7 0.000002183 -0.000002197 0.000000818 8 7 0.000000875 -0.000001981 0.000000948 9 7 -0.000000608 0.000000878 -0.000000335 10 7 -0.000002538 0.000002879 -0.000001024 11 6 0.000001658 -0.000002432 0.000001001 12 6 0.000000750 -0.000002157 0.000001239 13 6 0.000000579 -0.000001524 0.000000691 14 6 0.000000589 -0.000000566 0.000000170 15 6 0.000001089 -0.000000169 -0.000000512 16 6 0.000001286 -0.000000210 -0.000000255 17 6 0.000002071 -0.000000095 -0.000000635 18 6 0.000003043 0.000000414 -0.000000578 19 6 0.000002638 -0.000002109 -0.000000833 20 6 0.000002107 0.000000206 -0.000000351 21 6 0.000000373 -0.000000117 -0.000000280 22 6 -0.000000503 0.000000139 0.000000180 23 6 -0.000001971 0.000000632 0.000000639 24 6 -0.000001473 0.000000572 0.000000163 25 6 -0.000001702 0.000001323 -0.000000209 26 6 -0.000002545 0.000001529 -0.000000034 27 6 -0.000002756 0.000001957 -0.000000321 28 6 -0.000002127 0.000002143 -0.000000654 29 6 -0.000001259 0.000001821 -0.000000782 30 6 -0.000001055 0.000001477 -0.000000590 31 6 -0.000002335 0.000002505 -0.000000908 32 1 0.000002517 -0.000002787 0.000000988 33 1 -0.000000064 -0.000001954 0.000001381 34 1 0.000000720 -0.000000258 -0.000000100 35 1 0.000003357 -0.000000153 -0.000001098 36 1 0.000000798 -0.000000049 -0.000000170 37 1 -0.000002693 0.000000690 0.000000531 38 1 -0.000003014 0.000001343 0.000000125 39 1 -0.000003415 0.000002125 -0.000000198 40 1 -0.000000773 0.000001986 -0.000001080 41 1 -0.000000377 0.000001260 -0.000000758 42 1 0.000001155 -0.000001593 0.000000705 43 1 0.000000136 -0.000001681 0.000001131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003415 RMS 0.000001419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000980 RMS 0.000000134 Search for a local minimum. Step number 42 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 42 DE= 3.46D-11 DEPred=-6.49D-12 R=-5.33D+00 Trust test=-5.33D+00 RLast= 1.65D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00242 0.00564 0.00662 0.00956 0.01147 Eigenvalues --- 0.01251 0.01522 0.01580 0.01672 0.01799 Eigenvalues --- 0.01804 0.01829 0.01980 0.02040 0.02047 Eigenvalues --- 0.02065 0.02119 0.02127 0.02137 0.02170 Eigenvalues --- 0.02172 0.02191 0.02206 0.02212 0.02246 Eigenvalues --- 0.02273 0.02287 0.02382 0.02440 0.02455 Eigenvalues --- 0.02466 0.03028 0.03602 0.04613 0.05317 Eigenvalues --- 0.05529 0.05931 0.06583 0.07113 0.07532 Eigenvalues --- 0.08502 0.08556 0.09198 0.12648 0.13577 Eigenvalues --- 0.15213 0.15367 0.15870 0.15983 0.15998 Eigenvalues --- 0.16002 0.16005 0.16035 0.16052 0.16171 Eigenvalues --- 0.16427 0.17509 0.20339 0.21419 0.22120 Eigenvalues --- 0.22923 0.23168 0.23309 0.23622 0.23939 Eigenvalues --- 0.24036 0.24193 0.24643 0.24935 0.24971 Eigenvalues --- 0.25045 0.25135 0.25902 0.26093 0.26265 Eigenvalues --- 0.26816 0.30680 0.32176 0.33802 0.34078 Eigenvalues --- 0.34275 0.34642 0.34857 0.35029 0.35110 Eigenvalues --- 0.35147 0.35184 0.35284 0.35488 0.35677 Eigenvalues --- 0.35854 0.36324 0.36901 0.37867 0.39612 Eigenvalues --- 0.40511 0.41378 0.41637 0.41824 0.42321 Eigenvalues --- 0.43289 0.43884 0.44532 0.45058 0.45431 Eigenvalues --- 0.45863 0.46532 0.46672 0.46924 0.48911 Eigenvalues --- 0.49085 0.50893 0.51202 0.51504 0.52250 Eigenvalues --- 0.53110 0.54135 0.54613 0.55231 0.56133 Eigenvalues --- 0.59059 0.65818 1.22432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.35918894D-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= 2.42230076D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000275 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 3.37611 0.00000 0.00000 0.00000 0.00000 3.37611 R2 3.19210 0.00000 0.00000 0.00000 0.00000 3.19211 R3 2.55260 -0.00000 0.00000 -0.00000 -0.00000 2.55260 R4 2.59534 -0.00000 0.00000 -0.00000 -0.00000 2.59533 R5 1.82744 0.00000 0.00000 0.00000 0.00000 1.82744 R6 2.67661 0.00000 0.00000 0.00000 0.00000 2.67661 R7 2.57146 0.00000 0.00000 0.00000 0.00000 2.57146 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.57349 0.00000 0.00000 0.00000 0.00000 2.57349 R10 2.50387 -0.00000 0.00000 -0.00000 -0.00000 2.50387 R11 2.55155 0.00000 0.00000 0.00000 0.00000 2.55155 R12 2.72704 0.00000 0.00000 -0.00000 -0.00000 2.72704 R13 2.54021 0.00000 0.00000 -0.00000 -0.00000 2.54021 R14 2.53741 0.00000 0.00000 0.00000 0.00000 2.53741 R15 2.20883 0.00000 0.00000 0.00000 0.00000 2.20883 R16 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R17 2.04128 0.00000 0.00000 0.00000 0.00000 2.04128 R18 2.93074 0.00000 0.00000 -0.00000 -0.00000 2.93074 R19 2.05664 0.00000 0.00000 0.00000 0.00000 2.05664 R20 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R21 2.94909 0.00000 0.00000 0.00000 0.00000 2.94909 R22 2.79108 0.00000 0.00000 -0.00000 -0.00000 2.79108 R23 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R24 2.63511 -0.00000 0.00000 -0.00000 -0.00000 2.63511 R25 2.62340 -0.00000 0.00000 -0.00000 -0.00000 2.62340 R26 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R27 2.63850 -0.00000 0.00000 -0.00000 -0.00000 2.63850 R28 2.60814 -0.00000 0.00000 -0.00000 -0.00000 2.60814 R29 2.05819 -0.00000 0.00000 -0.00000 -0.00000 2.05819 R30 2.58760 -0.00000 0.00000 -0.00000 -0.00000 2.58760 R31 2.60795 0.00000 0.00000 0.00000 0.00000 2.60796 R32 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R33 2.65132 0.00000 0.00000 -0.00000 -0.00000 2.65132 R34 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R35 2.76899 0.00000 0.00000 0.00000 0.00000 2.76899 R36 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R37 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R38 2.61657 0.00000 0.00000 -0.00000 -0.00000 2.61657 R39 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 R40 2.65208 0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R42 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R43 2.69217 -0.00000 0.00000 -0.00000 -0.00000 2.69217 R44 2.61507 0.00000 0.00000 -0.00000 -0.00000 2.61507 R45 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.54884 0.00000 0.00000 0.00000 0.00000 1.54884 A2 1.89608 -0.00000 0.00000 -0.00000 -0.00000 1.89608 A3 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A4 1.77504 0.00000 0.00000 0.00000 0.00000 1.77504 A5 1.91580 0.00000 0.00000 -0.00000 -0.00000 1.91580 A6 2.10579 -0.00000 0.00000 -0.00000 -0.00000 2.10579 A7 2.25385 0.00000 0.00000 0.00000 0.00000 2.25385 A8 1.95273 0.00000 0.00000 0.00000 0.00000 1.95273 A9 2.02160 -0.00000 0.00000 -0.00000 -0.00000 2.02160 A10 2.14702 0.00000 0.00000 0.00000 0.00000 2.14702 A11 2.11452 0.00000 0.00000 0.00000 0.00000 2.11452 A12 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A13 2.21871 0.00000 0.00000 0.00000 0.00000 2.21871 A14 2.13494 0.00000 0.00000 -0.00000 -0.00000 2.13494 A15 1.94375 0.00000 0.00000 0.00000 0.00000 1.94375 A16 1.88171 -0.00000 0.00000 0.00000 0.00000 1.88171 A17 1.91145 -0.00000 0.00000 0.00000 0.00000 1.91145 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.88666 -0.00000 0.00000 -0.00000 -0.00000 1.88666 A20 1.91214 0.00000 0.00000 -0.00000 -0.00000 1.91214 A21 1.81921 -0.00000 0.00000 -0.00000 -0.00000 1.81921 A22 1.94300 0.00000 0.00000 0.00000 0.00000 1.94300 A23 1.95895 -0.00000 0.00000 -0.00000 -0.00000 1.95895 A24 1.89902 0.00000 0.00000 0.00000 0.00000 1.89902 A25 1.93123 0.00000 0.00000 0.00000 0.00000 1.93123 A26 1.91023 0.00000 0.00000 -0.00000 -0.00000 1.91023 A27 2.08986 0.00000 0.00000 -0.00000 -0.00000 2.08986 A28 2.12179 -0.00000 0.00000 -0.00000 -0.00000 2.12179 A29 2.06522 -0.00000 0.00000 0.00000 0.00000 2.06522 A30 2.07759 -0.00000 0.00000 0.00000 0.00000 2.07759 A31 2.12486 0.00000 0.00000 -0.00000 -0.00000 2.12486 A32 2.07938 0.00000 0.00000 -0.00000 -0.00000 2.07938 A33 2.06663 0.00000 0.00000 0.00000 0.00000 2.06663 A34 2.08696 -0.00000 0.00000 -0.00000 -0.00000 2.08696 A35 2.12896 -0.00000 0.00000 -0.00000 -0.00000 2.12896 A36 2.06270 -0.00000 0.00000 -0.00000 -0.00000 2.06270 A37 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A38 2.14955 0.00000 0.00000 0.00000 0.00000 2.14955 A39 2.10018 0.00000 0.00000 0.00001 0.00001 2.10018 A40 2.05475 0.00000 0.00000 0.00000 0.00000 2.05475 A41 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A42 2.12979 -0.00000 0.00000 -0.00000 -0.00000 2.12979 A43 2.23316 0.00000 0.00000 0.00000 0.00000 2.23316 A44 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A45 2.00699 -0.00000 0.00000 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2.09352 0.00000 0.00000 -0.00000 -0.00000 2.09352 A65 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A66 2.09572 -0.00000 0.00000 0.00000 0.00000 2.09572 A67 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A68 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A69 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A70 2.10737 -0.00000 0.00000 0.00000 0.00000 2.10737 A71 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A72 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A74 3.14176 -0.00000 0.00000 0.00000 0.00000 3.14176 D1 -0.01462 -0.00000 0.00000 -0.00000 -0.00000 -0.01462 D2 3.06957 -0.00000 0.00000 -0.00000 -0.00000 3.06957 D3 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D4 3.13752 0.00000 0.00000 0.00000 0.00000 3.13752 D5 -2.98218 -0.00000 0.00000 -0.00001 -0.00001 -2.98219 D6 -0.93784 -0.00000 0.00000 -0.00001 -0.00001 -0.93784 D7 1.21029 -0.00000 0.00000 -0.00001 -0.00001 1.21028 D8 0.00321 0.00000 0.00000 0.00000 0.00000 0.00322 D9 3.13440 -0.00000 0.00000 -0.00000 -0.00000 3.13440 D10 -0.01172 0.00000 0.00000 0.00000 0.00000 -0.01172 D11 3.13375 -0.00000 0.00000 -0.00000 -0.00000 3.13375 D12 -0.01328 0.00000 0.00000 0.00000 0.00000 -0.01328 D13 -3.03319 0.00000 0.00000 0.00000 0.00000 -3.03318 D14 0.00624 -0.00000 0.00000 -0.00000 -0.00000 0.00624 D15 -3.12516 -0.00000 0.00000 -0.00000 -0.00000 -3.12516 D16 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D17 -3.12862 -0.00000 0.00000 -0.00000 -0.00000 -3.12862 D18 3.02319 -0.00000 0.00000 -0.00000 -0.00000 3.02318 D19 -0.12207 -0.00000 0.00000 -0.00000 -0.00000 -0.12207 D20 1.72648 0.00000 0.00000 0.00000 0.00000 1.72648 D21 -0.39145 0.00000 0.00000 0.00000 0.00000 -0.39145 D22 -2.47084 0.00000 0.00000 0.00000 0.00000 -2.47084 D23 -1.26729 -0.00000 0.00000 -0.00000 -0.00000 -1.26729 D24 2.89796 -0.00000 0.00000 -0.00000 -0.00000 2.89796 D25 0.81857 -0.00000 0.00000 -0.00000 -0.00000 0.81857 D26 0.02002 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.20843 D46 -2.95860 -0.00000 0.00000 0.00000 0.00000 -2.95859 D47 -1.81572 0.00000 0.00000 0.00000 0.00000 -1.81572 D48 1.30044 0.00000 0.00000 0.00000 0.00000 1.30044 D49 2.37489 -0.00000 0.00000 0.00000 0.00000 2.37489 D50 -0.79214 -0.00000 0.00000 0.00000 0.00000 -0.79214 D51 -3.04056 0.00000 0.00000 0.00000 0.00000 -3.04056 D52 0.04455 -0.00000 0.00000 -0.00000 -0.00000 0.04455 D53 -0.01759 -0.00000 0.00000 0.00000 0.00000 -0.01759 D54 3.06753 -0.00000 0.00000 -0.00000 -0.00000 3.06753 D55 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D56 3.06894 -0.00000 0.00000 -0.00000 -0.00000 3.06894 D57 -3.03136 0.00000 0.00000 0.00000 0.00000 -3.03136 D58 0.04824 -0.00000 0.00000 -0.00000 -0.00000 0.04824 D59 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D60 -0.03639 -0.00000 0.00000 -0.00000 -0.00000 -0.03639 D61 0.05688 0.00000 0.00000 0.00000 0.00000 0.05688 D62 -3.12299 0.00000 0.00000 0.00000 0.00000 -3.12299 D63 -3.12012 -0.00000 0.00000 -0.00000 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D82 -3.08172 0.00000 0.00000 -0.00000 -0.00000 -3.08172 D83 3.14029 0.00000 0.00000 -0.00000 -0.00000 3.14029 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 -3.13428 -0.00000 0.00000 -0.00000 -0.00000 -3.13428 D87 -3.14044 -0.00000 0.00000 0.00000 0.00000 -3.14044 D88 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 D89 -0.00173 0.00000 0.00000 0.00000 0.00000 -0.00173 D90 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D91 -0.00064 -0.00000 0.00000 0.00000 0.00000 -0.00064 D92 -3.14017 0.00000 0.00000 -0.00000 -0.00000 -3.14017 D93 3.13538 0.00000 0.00000 0.00000 0.00000 3.13538 D94 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D95 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D96 -3.14049 -0.00000 0.00000 0.00000 0.00000 -3.14049 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 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D100 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D101 3.14040 0.00000 0.00000 0.00000 0.00000 3.14040 D102 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D103 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 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 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-9.782863D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175960 5.357287 7.775221 2 9 0 0.039405 7.367733 1.070630 3 9 0 2.829273 10.167661 4.825035 4 8 0 2.569315 5.935557 5.052300 5 1 0 1.619741 5.752632 5.048037 6 7 0 4.945932 6.168574 1.651671 7 7 0 4.798793 8.215014 2.635927 8 7 0 4.641411 7.222429 3.554947 9 7 0 1.773142 7.738233 8.786738 10 7 0 0.082700 9.097376 16.079639 11 6 0 4.981367 7.522590 1.521113 12 6 0 4.720372 6.019794 2.946238 13 6 0 4.279762 7.531727 4.917314 14 6 0 2.760205 7.335114 5.157145 15 6 0 1.972728 8.099986 4.047957 16 6 0 1.291156 7.382840 3.062872 17 6 0 0.697460 8.074007 2.015476 18 6 0 0.724655 9.467920 1.939753 19 6 0 1.427007 10.159635 2.905719 20 6 0 2.046300 9.487050 3.925075 21 6 0 2.370739 7.854588 6.483764 22 6 0 2.086705 7.135438 7.626892 23 6 0 1.806375 5.512883 9.416122 24 6 0 1.626386 6.854085 9.786585 25 6 0 1.295658 7.315177 11.137540 26 6 0 1.202045 6.420518 12.213955 27 6 0 0.890005 6.872949 13.484834 28 6 0 0.665100 8.241127 13.701847 29 6 0 0.757446 9.145120 12.631452 30 6 0 1.070084 8.681430 11.365650 31 6 0 0.345097 8.711460 15.007977 32 1 0 5.156255 8.019077 0.576462 33 1 0 4.611180 5.090758 3.486422 34 1 0 1.257475 6.300169 3.066621 35 1 0 0.163147 9.958258 1.145700 36 1 0 2.317798 8.932536 6.595338 37 1 0 1.725759 4.634262 10.041734 38 1 0 1.378349 5.360113 12.066348 39 1 0 0.820462 6.176377 14.312937 40 1 0 0.583394 10.202043 12.801720 41 1 0 1.144028 9.372112 10.532927 42 1 0 4.565397 8.563792 5.111504 43 1 0 4.819432 6.868567 5.597860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318354 0.000000 3 F 5.680679 5.451469 0.000000 4 O 2.811303 4.930037 4.246167 0.000000 5 H 2.811265 4.574470 4.583140 0.967042 0.000000 6 N 6.769697 5.084250 5.526588 4.155344 4.771986 7 N 6.438804 5.081320 3.533275 4.000669 4.689133 8 N 5.231435 5.231769 3.683932 2.862113 3.676970 9 N 2.618078 7.917161 4.765777 4.222506 4.236039 10 N 9.345232 15.108404 11.634229 11.738081 11.629533 11 C 7.188373 4.964867 4.748032 4.561354 5.183866 12 C 5.498365 5.219799 4.930612 3.011585 3.755376 13 C 4.161948 5.727521 3.010081 2.343418 3.202808 14 C 3.332787 4.909523 2.852786 1.416401 1.953667 15 C 4.632084 3.624694 2.369135 2.459547 2.575816 16 C 5.204996 2.352899 3.636791 2.772389 2.589677 17 C 6.537675 1.350775 4.101418 4.159220 3.928844 18 C 7.283974 2.373969 3.639217 5.056511 4.926050 19 C 6.880083 3.617694 2.377012 4.873963 4.903912 20 C 5.647600 4.082522 1.373392 3.762617 3.922866 21 C 2.818212 5.913896 2.883043 2.402332 2.653965 22 C 1.786559 6.872406 4.194781 2.881172 2.963225 23 C 1.689189 8.729828 6.617505 4.450132 4.378639 24 C 2.566714 8.874132 6.086354 4.913885 4.864883 25 C 3.989167 10.145127 7.094812 6.368335 6.295127 26 C 4.667047 11.243782 8.443051 7.307114 7.209086 27 C 6.045709 12.453144 9.466151 8.649070 8.542082 28 C 6.761962 12.676827 9.337718 9.151850 9.054964 29 C 6.320035 11.718673 8.141143 8.427794 8.352288 30 C 5.016381 10.429551 6.934211 7.045985 6.985143 31 C 8.180178 14.005310 10.582248 10.572052 10.468037 32 H 8.233433 5.181757 5.299210 5.573728 6.135038 33 H 4.939143 5.649938 5.544549 2.708298 3.438812 34 H 4.889127 2.570479 4.529907 2.407652 2.087354 35 H 8.316905 2.594565 4.548580 6.101909 5.919222 36 H 3.767578 6.177547 2.218359 3.380253 3.604610 37 H 2.421265 9.528712 7.684413 5.224883 5.118496 38 H 4.364626 11.257403 8.812169 7.137675 7.033422 39 H 6.726813 13.318711 10.487419 9.427400 9.308962 40 H 7.160560 12.080882 8.286898 9.066438 8.999493 41 H 4.978820 9.735132 6.004414 6.624094 6.588699 42 H 4.804838 6.184158 2.380879 3.300828 4.072288 43 H 3.743369 6.602548 3.929633 2.496232 3.433022 6 7 8 9 10 6 N 0.000000 7 N 2.275594 0.000000 8 N 2.196771 1.361834 0.000000 9 N 7.964898 6.871270 5.988710 0.000000 10 N 15.504682 14.274224 13.459761 7.608631 0.000000 11 C 1.360757 1.324989 2.083782 7.945345 15.441100 12 C 1.322466 2.218430 1.350220 6.763922 14.264141 13 C 3.600887 2.437416 1.443086 4.615001 12.027639 14 C 4.292617 3.359553 2.473594 3.782955 11.383123 15 C 4.279309 3.161282 2.852199 4.756757 12.219998 16 C 4.101624 3.630195 3.389997 5.755107 13.184697 17 C 4.670390 4.150394 4.318554 6.864388 14.114741 18 C 5.365431 4.318915 4.795003 7.139491 14.159300 19 C 5.466630 3.901702 4.402394 6.369410 13.284869 20 C 4.958681 3.294874 3.464117 5.173852 12.318320 21 C 5.729169 4.564120 3.759460 2.382090 9.942860 22 C 6.694272 5.781923 4.807788 1.344219 8.905850 23 C 8.400801 7.888417 6.731519 2.312880 7.760290 24 C 8.812839 7.940290 6.932486 1.342740 6.856956 25 C 10.228436 9.238997 8.288448 2.435824 5.391831 26 C 11.209015 10.387272 9.351509 3.715958 4.833427 27 C 12.528784 11.609416 10.620632 4.858061 3.511813 28 C 12.954835 11.812818 10.945701 5.063493 2.593501 29 C 12.122658 10.821649 10.058075 4.218151 3.513909 30 C 10.756302 9.504150 8.711495 2.834555 4.834214 31 C 14.353566 13.158628 12.322639 6.456803 1.168863 32 H 2.150506 2.099421 3.125874 8.884422 16.347850 33 H 2.154079 3.243380 2.132986 6.569394 13.969583 34 H 3.952735 4.048834 3.541193 5.920615 13.362002 35 H 6.123132 5.171933 5.774434 8.118254 14.958948 36 H 6.243911 4.727273 4.191375 2.554455 9.745501 37 H 9.116840 8.781303 7.568225 3.348417 7.686048 38 H 11.038421 10.429896 9.303748 4.070277 5.634922 39 H 13.316427 12.503428 11.464215 5.821157 3.492530 40 H 12.634247 11.183077 10.528457 4.858595 3.495101 41 H 10.178106 8.778313 8.095988 2.472756 5.654017 42 H 4.225200 2.510896 2.056186 4.688879 11.860830 43 H 4.009788 3.253674 2.080962 4.495013 11.716310 11 12 13 14 15 11 C 0.000000 12 C 2.087462 0.000000 13 C 3.467926 2.522938 0.000000 14 C 4.264907 3.234259 1.550880 0.000000 15 C 3.971176 3.618084 2.530041 1.560592 0.000000 16 C 4.001776 3.692022 3.520354 2.558586 1.396149 17 C 4.347449 4.611934 4.641941 3.830269 2.399576 18 C 4.698846 5.372926 5.025285 4.363935 2.805967 19 C 4.637307 5.290197 4.369283 3.850228 2.417576 20 C 4.272324 4.486719 3.129885 2.580404 1.394439 21 C 5.617250 4.626157 2.490457 1.476975 2.480279 22 C 6.768271 5.485380 3.508328 2.567708 3.708385 23 C 8.743607 7.113912 5.516580 4.729610 5.961374 24 C 8.945436 7.553750 5.586538 4.790476 5.882523 25 C 10.300637 8.972408 6.902390 6.157144 7.164951 26 C 11.394503 9.921178 7.996756 7.284430 8.372460 27 C 12.660643 11.245514 9.237253 8.547611 9.577711 28 C 12.942826 11.707377 9.525601 8.844335 9.743069 29 C 11.996405 10.921347 8.632363 7.946851 8.731873 30 C 10.656264 9.554863 7.294169 6.573783 7.396045 31 C 14.310972 13.110059 10.894717 10.235526 11.097077 32 H 1.081412 3.130969 4.455193 5.214548 4.710910 33 H 3.148536 1.080198 2.848792 3.354781 4.041313 34 H 4.213108 3.476314 3.751802 2.774816 2.171163 35 H 5.411900 6.286632 6.087663 5.451356 3.892410 36 H 5.901721 5.250939 2.937233 2.194512 2.702104 37 H 9.567779 7.825181 6.417002 5.676609 6.928030 38 H 11.351653 9.735538 8.015161 7.317599 8.494397 39 H 13.518734 12.018139 10.103538 9.430472 10.507036 40 H 12.400554 11.477644 9.108106 8.449694 9.109185 41 H 9.967883 9.032504 6.689915 5.971635 6.660322 42 H 3.761387 3.344296 1.088327 2.184135 2.840454 43 H 4.132050 2.785916 1.092780 2.156922 3.467322 16 17 18 19 20 16 C 0.000000 17 C 1.388245 0.000000 18 C 2.435133 1.396232 0.000000 19 C 2.784555 2.382145 1.380166 0.000000 20 C 2.396109 2.731781 2.385081 1.369300 0.000000 21 C 3.618086 4.776359 5.095141 4.359619 3.052389 22 C 4.639438 5.856527 6.295967 5.645392 4.385791 23 C 6.642739 7.909401 8.526930 8.007596 6.782564 24 C 6.752798 7.920938 8.319737 7.636278 6.439421 25 C 8.074953 9.173098 9.463594 8.710400 7.569686 26 C 9.201974 10.343965 10.727245 10.033687 8.878171 27 C 10.442136 11.533681 11.834277 11.090914 9.977953 28 C 10.691885 11.687611 11.826048 10.991705 9.952151 29 C 9.744137 10.670044 10.696621 9.801400 8.807898 30 C 8.406625 9.377291 9.464958 8.595518 7.547462 31 C 12.055945 13.012902 13.095601 12.236519 11.239500 32 H 4.639615 4.685577 4.857652 4.890267 4.799997 33 H 4.056550 5.136211 6.054486 6.014124 5.108661 34 H 1.083201 2.136591 3.404169 3.866537 3.393435 35 H 3.403047 2.142989 1.089148 2.176134 3.390166 36 H 3.991725 4.933326 4.949668 3.989057 2.740713 37 H 7.513193 8.792614 9.487283 9.030045 7.814462 38 H 9.228305 10.433066 10.947571 10.341901 9.151945 39 H 11.324357 12.443620 12.803871 12.097887 10.971368 40 H 10.163366 10.994754 10.887664 9.931985 9.024752 41 H 7.731790 8.627368 8.603935 7.672978 6.670159 42 H 4.038836 4.978575 5.062483 4.154719 2.933576 43 H 4.374858 5.592604 6.074996 5.439422 4.164725 21 22 23 24 25 21 C 0.000000 22 C 1.380071 0.000000 23 C 3.794841 2.431587 0.000000 24 C 3.530397 2.226056 1.403019 0.000000 25 C 4.806703 3.603152 2.544086 1.465287 0.000000 26 C 6.021420 4.725979 3.002813 2.502033 1.402801 27 C 7.222962 5.984687 4.386790 3.770896 2.422790 28 C 7.426934 6.336291 5.207040 4.263477 2.798332 29 C 6.485543 5.554401 4.963038 3.754619 2.422837 30 C 5.119394 4.171561 3.792423 2.478328 1.403412 31 C 8.803390 7.745803 6.605685 5.688100 4.222968 32 H 6.533174 7.740254 9.779689 9.931946 11.266590 33 H 4.652138 5.262812 6.573163 7.190993 8.630199 34 H 3.915666 4.709711 6.421627 6.752840 8.134583 35 H 6.147667 7.326270 9.532127 9.297411 10.397371 36 H 1.084999 2.084962 4.462331 3.870667 4.928713 37 H 4.842071 3.495372 1.081602 2.236647 2.927983 38 H 6.194554 4.833458 2.688911 2.736931 2.166056 39 H 8.155716 6.872144 5.038953 4.647221 3.406732 40 H 6.972928 6.200230 5.911529 4.624683 3.407464 41 H 4.494822 3.786342 4.071806 2.670235 2.149308 42 H 2.683764 3.809368 5.953989 5.780767 6.968740 43 H 2.784450 3.414087 5.049309 5.266989 6.580615 26 27 28 29 30 26 C 0.000000 27 C 1.384628 0.000000 28 C 2.411794 1.403421 0.000000 29 C 2.792030 2.430760 1.404093 0.000000 30 C 2.418421 2.791769 2.411575 1.383837 0.000000 31 C 3.713400 2.448880 1.424637 2.450707 3.713900 32 H 12.394451 13.643334 13.874276 12.881781 11.556042 33 H 9.463631 10.816265 11.395231 10.720107 9.354920 34 H 9.148294 10.440416 10.827108 9.991485 8.635937 35 H 11.666241 12.739768 12.682954 11.529826 10.339256 36 H 6.254917 7.331142 7.328842 6.238153 4.937177 37 H 2.860688 4.191079 5.246991 5.290758 4.308392 38 H 1.085048 2.130553 3.388780 3.877002 3.408394 39 H 2.147309 1.084344 2.158880 3.412447 3.876093 40 H 3.876613 3.412260 2.159188 1.084606 2.147423 41 H 3.397223 3.876093 3.398610 2.145874 1.084406 42 H 8.145586 9.299469 9.439832 8.449145 7.165571 43 H 7.553737 8.811627 9.209615 8.435274 7.114175 31 32 33 34 35 31 C 0.000000 32 H 15.228108 0.000000 33 H 12.808403 4.164136 0.000000 34 H 12.216495 4.935182 3.589743 0.000000 35 H 13.919423 5.386612 6.996895 4.274237 0.000000 36 H 8.643663 6.717003 5.448323 4.528299 5.949217 37 H 6.572165 10.621518 7.176779 7.186567 10.484565 38 H 4.577371 12.383867 9.172725 9.049498 11.911348 39 H 2.671273 14.521894 11.522220 11.255485 13.715349 40 H 2.673236 13.233796 11.363234 10.509575 11.666141 41 H 4.593563 10.819421 8.944516 8.074369 9.456518 42 H 10.759783 4.605696 3.834703 4.499764 6.087030 43 H 10.581410 5.162516 2.768058 4.406563 7.144853 36 37 38 39 40 36 H 0.000000 37 H 5.541057 0.000000 38 H 6.601266 2.178673 0.000000 39 H 8.330651 4.630428 2.454524 0.000000 40 H 6.568027 6.318442 4.961553 4.306502 0.000000 41 H 4.132259 4.798636 4.301444 4.960432 2.480024 42 H 2.718352 6.914616 8.294015 10.217175 8.813606 43 H 3.393097 5.857555 7.480496 9.613712 8.997315 41 42 43 41 H 0.000000 42 H 6.461500 0.000000 43 H 6.643133 1.781815 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): 0.3450231 0.0570252 0.0542936 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 2809.4519419930 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-23567.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 3.66D-15 for 3200. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1765 1269. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3200. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2160 417. Error on total polarization charges = 0.00968 SCF Done: E(RM06L) = -1754.61722688 A.U. after 4 cycles NFock= 4 Conv=0.61D-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 -0.000001487 0.000000286 0.000000901 2 9 0.000001883 -0.000000252 -0.000000933 3 9 0.000002254 -0.000000599 0.000000007 4 8 -0.000000243 -0.000000522 0.000000453 5 1 -0.000000256 -0.000000081 0.000000091 6 7 0.000001109 -0.000002480 0.000001170 7 7 0.000001587 -0.000002206 0.000000836 8 7 0.000001183 -0.000001922 0.000000907 9 7 -0.000000582 0.000000193 0.000000028 10 7 -0.000002526 0.000002847 -0.000001099 11 6 0.000002146 -0.000002590 0.000001098 12 6 0.000000490 -0.000002019 0.000001309 13 6 0.000000707 -0.000001466 0.000000922 14 6 0.000000364 -0.000000717 0.000000376 15 6 0.000001581 -0.000000836 0.000000264 16 6 0.000001311 -0.000000389 -0.000000272 17 6 0.000001964 -0.000000259 -0.000000586 18 6 0.000002451 -0.000001083 -0.000001268 19 6 0.000002944 0.000001819 -0.000000729 20 6 0.000002133 -0.000001405 -0.000000342 21 6 0.000000232 -0.000000308 0.000000371 22 6 -0.000000493 0.000000189 -0.000000071 23 6 -0.000001982 0.000000717 -0.000000228 24 6 -0.000001389 0.000001194 -0.000000268 25 6 -0.000001640 0.000001248 -0.000000358 26 6 -0.000002504 0.000001551 -0.000000223 27 6 -0.000002752 0.000001956 -0.000000334 28 6 -0.000002102 0.000002030 -0.000000736 29 6 -0.000001261 0.000001862 -0.000000826 30 6 -0.000001021 0.000001337 -0.000000652 31 6 -0.000002358 0.000002572 -0.000000769 32 1 0.000002518 -0.000002797 0.000000992 33 1 -0.000000060 -0.000001950 0.000001367 34 1 0.000000701 -0.000000314 -0.000000074 35 1 0.000003267 0.000000037 -0.000001306 36 1 0.000000837 -0.000000243 -0.000000233 37 1 -0.000002646 0.000001006 0.000000286 38 1 -0.000003041 0.000001482 0.000000173 39 1 -0.000003416 0.000002147 -0.000000211 40 1 -0.000000771 0.000001965 -0.000001077 41 1 -0.000000389 0.000001222 -0.000000669 42 1 0.000001176 -0.000001608 0.000000650 43 1 0.000000082 -0.000001611 0.000001063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003416 RMS 0.000001428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001245 RMS 0.000000170 Search for a local minimum. Step number 43 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 43 DE= -5.64D-11 DEPred=-9.78D-12 R= 5.76D+00 Trust test= 5.76D+00 RLast= 1.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 ITU= -1 1 0 Eigenvalues --- 0.00244 0.00504 0.00654 0.00950 0.01134 Eigenvalues --- 0.01243 0.01520 0.01578 0.01668 0.01799 Eigenvalues --- 0.01805 0.01829 0.01992 0.02040 0.02047 Eigenvalues --- 0.02065 0.02119 0.02127 0.02131 0.02170 Eigenvalues --- 0.02172 0.02193 0.02206 0.02212 0.02244 Eigenvalues --- 0.02272 0.02286 0.02383 0.02451 0.02455 Eigenvalues --- 0.02465 0.03054 0.03613 0.04614 0.05282 Eigenvalues --- 0.05536 0.05983 0.06579 0.07100 0.07492 Eigenvalues --- 0.08538 0.08566 0.09243 0.12763 0.13423 Eigenvalues --- 0.15199 0.15683 0.15860 0.15981 0.16000 Eigenvalues --- 0.16003 0.16005 0.16032 0.16051 0.16179 Eigenvalues --- 0.16642 0.17520 0.20373 0.21335 0.22103 Eigenvalues --- 0.22948 0.23146 0.23435 0.23656 0.23905 Eigenvalues --- 0.24043 0.24290 0.24722 0.24930 0.24978 Eigenvalues --- 0.25029 0.25184 0.25847 0.26090 0.26364 Eigenvalues --- 0.26727 0.30695 0.32273 0.33812 0.34111 Eigenvalues --- 0.34300 0.34660 0.34854 0.35033 0.35112 Eigenvalues --- 0.35147 0.35190 0.35285 0.35490 0.35662 Eigenvalues --- 0.35816 0.36417 0.36742 0.37666 0.39688 Eigenvalues --- 0.40457 0.41404 0.41628 0.41798 0.42323 Eigenvalues --- 0.43447 0.43627 0.44497 0.45168 0.45409 Eigenvalues --- 0.45878 0.46497 0.46679 0.46817 0.48989 Eigenvalues --- 0.49610 0.51049 0.51218 0.51810 0.52388 Eigenvalues --- 0.53145 0.54151 0.54592 0.56011 0.56860 Eigenvalues --- 0.59036 0.65779 1.22464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.97730101D-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= 2.44409571D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000369 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 3.37611 -0.00000 0.00000 -0.00000 -0.00000 3.37611 R2 3.19211 -0.00000 0.00000 -0.00000 -0.00000 3.19210 R3 2.55260 0.00000 0.00000 0.00000 0.00000 2.55260 R4 2.59533 0.00000 0.00000 0.00000 0.00000 2.59534 R5 1.82744 -0.00000 0.00000 -0.00000 -0.00000 1.82744 R6 2.67661 -0.00000 0.00000 -0.00000 -0.00000 2.67661 R7 2.57146 -0.00000 0.00000 -0.00000 -0.00000 2.57146 R8 2.49910 0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.57349 -0.00000 0.00000 -0.00000 -0.00000 2.57349 R10 2.50387 0.00000 0.00000 0.00000 0.00000 2.50387 R11 2.55155 -0.00000 0.00000 -0.00000 -0.00000 2.55155 R12 2.72704 0.00000 0.00000 0.00000 0.00000 2.72704 R13 2.54021 -0.00000 0.00000 0.00000 0.00000 2.54021 R14 2.53741 -0.00000 0.00000 -0.00000 -0.00000 2.53741 R15 2.20883 -0.00000 0.00000 -0.00000 -0.00000 2.20883 R16 2.04357 0.00000 0.00000 -0.00000 -0.00000 2.04357 R17 2.04128 0.00000 0.00000 -0.00000 -0.00000 2.04128 R18 2.93074 -0.00000 0.00000 0.00000 0.00000 2.93074 R19 2.05664 -0.00000 0.00000 -0.00000 -0.00000 2.05664 R20 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R21 2.94909 -0.00000 0.00000 -0.00000 -0.00000 2.94909 R22 2.79108 -0.00000 0.00000 -0.00000 -0.00000 2.79108 R23 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R24 2.63511 0.00000 0.00000 0.00000 0.00000 2.63511 R25 2.62340 0.00000 0.00000 0.00000 0.00000 2.62340 R26 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R27 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R28 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R29 2.05819 0.00000 0.00000 0.00000 0.00000 2.05819 R30 2.58760 0.00000 0.00000 0.00000 0.00000 2.58760 R31 2.60796 -0.00000 0.00000 -0.00000 -0.00000 2.60795 R32 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R33 2.65132 -0.00000 0.00000 0.00000 0.00000 2.65132 R34 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R35 2.76899 -0.00000 0.00000 -0.00000 -0.00000 2.76899 R36 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R37 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R38 2.61657 -0.00000 0.00000 0.00000 0.00000 2.61657 R39 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 R40 2.65208 -0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R42 2.65335 -0.00000 0.00000 0.00000 0.00000 2.65335 R43 2.69217 0.00000 0.00000 0.00000 0.00000 2.69217 R44 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R45 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.54884 -0.00000 0.00000 -0.00000 -0.00000 1.54884 A2 1.89608 0.00000 0.00000 0.00000 0.00000 1.89608 A3 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A4 1.77504 -0.00000 0.00000 -0.00000 -0.00000 1.77504 A5 1.91580 0.00000 0.00000 0.00000 0.00000 1.91580 A6 2.10579 0.00000 0.00000 0.00000 0.00000 2.10579 A7 2.25385 -0.00000 0.00000 -0.00000 -0.00000 2.25385 A8 1.95273 -0.00000 0.00000 -0.00000 -0.00000 1.95273 A9 2.02160 0.00000 0.00000 0.00000 0.00000 2.02160 A10 2.14702 -0.00000 0.00000 0.00000 0.00000 2.14702 A11 2.11452 -0.00000 0.00000 -0.00000 -0.00000 2.11452 A12 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A13 2.21871 -0.00000 0.00000 0.00000 0.00000 2.21871 A14 2.13494 -0.00000 0.00000 -0.00000 -0.00000 2.13494 A15 1.94375 -0.00000 0.00000 -0.00000 -0.00000 1.94375 A16 1.88171 0.00000 0.00000 -0.00000 -0.00000 1.88171 A17 1.91145 0.00000 0.00000 0.00000 0.00000 1.91145 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.88666 0.00000 0.00000 0.00000 0.00000 1.88666 A20 1.91214 -0.00000 0.00000 0.00000 0.00000 1.91214 A21 1.81921 0.00000 0.00000 0.00000 0.00000 1.81921 A22 1.94300 -0.00000 0.00000 -0.00000 -0.00000 1.94300 A23 1.95895 0.00000 0.00000 0.00000 0.00000 1.95895 A24 1.89902 -0.00000 0.00000 -0.00000 -0.00000 1.89902 A25 1.93123 -0.00000 0.00000 -0.00000 -0.00000 1.93123 A26 1.91023 -0.00000 0.00000 0.00000 0.00000 1.91023 A27 2.08986 -0.00000 0.00000 0.00000 0.00000 2.08986 A28 2.12179 0.00000 0.00000 0.00000 0.00000 2.12179 A29 2.06522 0.00000 0.00000 -0.00000 -0.00000 2.06522 A30 2.07759 0.00000 0.00000 -0.00000 -0.00000 2.07759 A31 2.12486 -0.00000 0.00000 0.00000 0.00000 2.12486 A32 2.07938 -0.00000 0.00000 0.00000 0.00000 2.07938 A33 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 A34 2.08696 0.00000 0.00000 0.00000 0.00000 2.08696 A35 2.12896 0.00000 0.00000 0.00000 0.00000 2.12896 A36 2.06270 0.00000 0.00000 0.00000 0.00000 2.06270 A37 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A38 2.14955 -0.00000 0.00000 -0.00000 -0.00000 2.14955 A39 2.10018 -0.00000 0.00000 -0.00001 -0.00001 2.10018 A40 2.05475 -0.00000 0.00000 -0.00000 -0.00000 2.05475 A41 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A42 2.12979 0.00000 0.00000 0.00000 0.00000 2.12979 A43 2.23316 -0.00000 0.00000 -0.00000 -0.00000 2.23316 A44 2.04279 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.09196 A64 2.09352 -0.00000 0.00000 0.00000 0.00000 2.09352 A65 2.09395 0.00000 0.00000 -0.00000 -0.00000 2.09395 A66 2.09572 0.00000 0.00000 -0.00000 -0.00000 2.09572 A67 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A68 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A69 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A70 2.10737 0.00000 0.00000 -0.00000 -0.00000 2.10737 A71 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A72 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A74 3.14176 -0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 -0.01462 0.00000 0.00000 0.00000 0.00000 -0.01462 D2 3.06957 0.00000 0.00000 0.00000 0.00000 3.06957 D3 0.00536 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D4 3.13752 -0.00000 0.00000 -0.00000 -0.00000 3.13752 D5 -2.98219 0.00000 0.00000 0.00001 0.00001 -2.98218 D6 -0.93784 0.00000 0.00000 0.00000 0.00000 -0.93784 D7 1.21028 0.00000 0.00000 0.00001 0.00001 1.21029 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0.00000 -0.00000 -0.00000 1.00439 D45 0.20843 0.00000 0.00000 0.00000 0.00000 0.20843 D46 -2.95859 0.00000 0.00000 0.00000 0.00000 -2.95859 D47 -1.81572 -0.00000 0.00000 0.00000 0.00000 -1.81572 D48 1.30044 -0.00000 0.00000 0.00000 0.00000 1.30044 D49 2.37489 0.00000 0.00000 0.00000 0.00000 2.37489 D50 -0.79214 0.00000 0.00000 0.00000 0.00000 -0.79214 D51 -3.04056 -0.00000 0.00000 -0.00000 -0.00000 -3.04056 D52 0.04455 -0.00000 0.00000 0.00000 0.00000 0.04455 D53 -0.01759 0.00000 0.00000 -0.00000 -0.00000 -0.01759 D54 3.06753 0.00000 0.00000 0.00000 0.00000 3.06753 D55 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D56 3.06894 0.00000 0.00000 0.00000 0.00000 3.06894 D57 -3.03136 -0.00000 0.00000 -0.00000 -0.00000 -3.03136 D58 0.04824 0.00000 0.00000 0.00000 0.00000 0.04824 D59 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D60 -0.03639 0.00000 0.00000 0.00000 0.00000 -0.03639 D61 0.05688 -0.00000 0.00000 -0.00000 -0.00000 0.05688 D62 -3.12299 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.06284 D82 -3.08172 0.00000 0.00000 0.00000 0.00000 -3.08172 D83 3.14029 -0.00000 0.00000 -0.00000 -0.00000 3.14029 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 -3.13428 0.00000 0.00000 0.00000 0.00000 -3.13428 D87 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D88 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 D89 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D90 3.14022 -0.00000 0.00000 -0.00000 -0.00000 3.14022 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D93 3.13538 -0.00000 0.00000 -0.00000 -0.00000 3.13538 D94 -0.00415 0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D96 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 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 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D100 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D101 3.14040 -0.00000 0.00000 -0.00000 -0.00000 3.14040 D102 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D103 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D104 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -3.14078 -0.00000 0.00000 0.00000 0.00000 -3.14078 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 0.000016 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.357106D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175961 5.357289 7.775221 2 9 0 0.039408 7.367734 1.070628 3 9 0 2.829269 10.167661 4.825039 4 8 0 2.569313 5.935558 5.052300 5 1 0 1.619740 5.752633 5.048032 6 7 0 4.945932 6.168568 1.651675 7 7 0 4.798792 8.215010 2.635927 8 7 0 4.641409 7.222428 3.554949 9 7 0 1.773142 7.738235 8.786737 10 7 0 0.082702 9.097372 16.079640 11 6 0 4.981370 7.522584 1.521115 12 6 0 4.720370 6.019791 2.946242 13 6 0 4.279761 7.531728 4.917314 14 6 0 2.760204 7.335115 5.157145 15 6 0 1.972727 8.099986 4.047958 16 6 0 1.291157 7.382840 3.062871 17 6 0 0.697462 8.074009 2.015475 18 6 0 0.724656 9.467921 1.939754 19 6 0 1.427006 10.159641 2.905720 20 6 0 2.046298 9.487051 3.925075 21 6 0 2.370738 7.854590 6.483764 22 6 0 2.086704 7.135440 7.626892 23 6 0 1.806374 5.512885 9.416120 24 6 0 1.626386 6.854087 9.786584 25 6 0 1.295659 7.315178 11.137539 26 6 0 1.202050 6.420518 12.213954 27 6 0 0.890010 6.872948 13.484833 28 6 0 0.665101 8.241126 13.701847 29 6 0 0.757443 9.145119 12.631452 30 6 0 1.070081 8.681430 11.365650 31 6 0 0.345099 8.711458 15.007978 32 1 0 5.156260 8.019069 0.576462 33 1 0 4.611176 5.090757 3.486428 34 1 0 1.257476 6.300170 3.066619 35 1 0 0.163148 9.958258 1.145699 36 1 0 2.317795 8.932537 6.595338 37 1 0 1.725757 4.634264 10.041731 38 1 0 1.378357 5.360114 12.066346 39 1 0 0.820470 6.176376 14.312936 40 1 0 0.583389 10.202041 12.801721 41 1 0 1.144022 9.372112 10.532927 42 1 0 4.565394 8.563794 5.111501 43 1 0 4.819431 6.868571 5.597863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318355 0.000000 3 F 5.680675 5.451470 0.000000 4 O 2.811302 4.930037 4.246165 0.000000 5 H 2.811270 4.574466 4.583138 0.967042 0.000000 6 N 6.769691 5.084249 5.526594 4.155341 4.771980 7 N 6.438801 5.081316 3.533281 4.000667 4.689128 8 N 5.231431 5.231766 3.683935 2.862110 3.676966 9 N 2.618078 7.917162 4.765771 4.222505 4.236043 10 N 9.345231 15.108407 11.634225 11.738080 11.629538 11 C 7.188370 4.964867 4.748040 4.561352 5.183862 12 C 5.498359 5.219797 4.930615 3.011581 3.755369 13 C 4.161945 5.727520 3.010080 2.343419 3.202808 14 C 3.332785 4.909523 2.852785 1.416401 1.953667 15 C 4.632082 3.624694 2.369134 2.459546 2.575814 16 C 5.204996 2.352899 3.636792 2.772388 2.589673 17 C 6.537675 1.350776 4.101418 4.159219 3.928840 18 C 7.283973 2.373970 3.639217 5.056510 4.926046 19 C 6.880084 3.617698 2.377013 4.873966 4.903913 20 C 5.647599 4.082521 1.373393 3.762616 3.922864 21 C 2.818211 5.913896 2.883040 2.402333 2.653968 22 C 1.786558 6.872407 4.194776 2.881171 2.963229 23 C 1.689188 8.729827 6.617498 4.450130 4.378643 24 C 2.566714 8.874133 6.086348 4.913884 4.864887 25 C 3.989166 10.145128 7.094806 6.368334 6.295131 26 C 4.667046 11.243784 8.443044 7.307112 7.209090 27 C 6.045707 12.453146 9.466145 8.649068 8.542086 28 C 6.761961 12.676830 9.337713 9.151848 9.054968 29 C 6.320035 11.718675 8.141139 8.427793 8.352292 30 C 5.016380 10.429553 6.934206 7.045984 6.985147 31 C 8.180176 14.005312 10.582244 10.572051 10.468041 32 H 8.233430 5.181757 5.299220 5.573727 6.135033 33 H 4.939135 5.649936 5.544549 2.708292 3.438805 34 H 4.889128 2.570479 4.529908 2.407652 2.087349 35 H 8.316904 2.594564 4.548582 6.101908 5.919218 36 H 3.767577 6.177546 2.218354 3.380252 3.604612 37 H 2.421264 9.528711 7.684406 5.224881 5.118498 38 H 4.364624 11.257404 8.812162 7.137672 7.033426 39 H 6.726811 13.318713 10.487413 9.427398 9.308966 40 H 7.160560 12.080884 8.286894 9.066438 8.999497 41 H 4.978820 9.735133 6.004410 6.624095 6.588703 42 H 4.804838 6.184154 2.380878 3.300828 4.072289 43 H 3.743367 6.602548 3.929631 2.496234 3.433025 6 7 8 9 10 6 N 0.000000 7 N 2.275594 0.000000 8 N 2.196771 1.361834 0.000000 9 N 7.964896 6.871270 5.988708 0.000000 10 N 15.504679 14.274225 13.459759 7.608631 0.000000 11 C 1.360757 1.324989 2.083782 7.945345 15.441100 12 C 1.322466 2.218430 1.350220 6.763918 14.264137 13 C 3.600887 2.437416 1.443086 4.614999 12.027637 14 C 4.292617 3.359553 2.473593 3.782954 11.383122 15 C 4.279310 3.161282 2.852198 4.756757 12.219998 16 C 4.101623 3.630192 3.389995 5.755107 13.184698 17 C 4.670391 4.150391 4.318552 6.864388 14.114742 18 C 5.365435 4.318915 4.795003 7.139490 14.159301 19 C 5.466638 3.901707 4.402398 6.369410 13.284869 20 C 4.958685 3.294877 3.464118 5.173851 12.318320 21 C 5.729169 4.564121 3.759459 2.382089 9.942860 22 C 6.694269 5.781922 4.807786 1.344219 8.905850 23 C 8.400795 7.888414 6.731515 2.312879 7.760289 24 C 8.812835 7.940288 6.932483 1.342739 6.856956 25 C 10.228432 9.238996 8.288445 2.435823 5.391831 26 C 11.209008 10.387269 9.351504 3.715957 4.833427 27 C 12.528778 11.609414 10.620628 4.858060 3.511813 28 C 12.954831 11.812818 10.945699 5.063493 2.593501 29 C 12.122656 10.821651 10.058074 4.218151 3.513909 30 C 10.756301 9.504152 8.711494 2.834555 4.834214 31 C 14.353563 13.158628 12.322637 6.456803 1.168863 32 H 2.150506 2.099421 3.125874 8.884423 16.347851 33 H 2.154079 3.243379 2.132986 6.569388 13.969575 34 H 3.952732 4.048831 3.541190 5.920616 13.362004 35 H 6.123135 5.171933 5.774433 8.118254 14.958950 36 H 6.243911 4.727275 4.191375 2.554455 9.745502 37 H 9.116833 8.781300 7.568221 3.348416 7.686046 38 H 11.038413 10.429891 9.303742 4.070276 5.634922 39 H 13.316419 12.503425 11.464209 5.821156 3.492529 40 H 12.634248 11.183081 10.528458 4.858595 3.495101 41 H 10.178106 8.778317 8.095989 2.472757 5.654017 42 H 4.225200 2.510895 2.056185 4.688879 11.860830 43 H 4.009788 3.253674 2.080962 4.495010 11.716305 11 12 13 14 15 11 C 0.000000 12 C 2.087461 0.000000 13 C 3.467926 2.522938 0.000000 14 C 4.264908 3.234257 1.550880 0.000000 15 C 3.971179 3.618084 2.530040 1.560591 0.000000 16 C 4.001776 3.692019 3.520353 2.558586 1.396149 17 C 4.347450 4.611933 4.641940 3.830269 2.399575 18 C 4.698851 5.372927 5.025284 4.363934 2.805967 19 C 4.637316 5.290203 4.369285 3.850231 2.417581 20 C 4.272330 4.486721 3.129885 2.580404 1.394439 21 C 5.617251 4.626155 2.490456 1.476975 2.480279 22 C 6.768270 5.485376 3.508326 2.567707 3.708384 23 C 8.743603 7.113905 5.516577 4.729608 5.961371 24 C 8.945434 7.553745 5.586536 4.790474 5.882521 25 C 10.300636 8.972403 6.902387 6.157142 7.164950 26 C 11.394500 9.921171 7.996752 7.284428 8.372458 27 C 12.660640 11.245507 9.237250 8.547609 9.577710 28 C 12.942825 11.707372 9.525598 8.844334 9.743069 29 C 11.996407 10.921344 8.632362 7.946851 8.731873 30 C 10.656265 9.554860 7.294168 6.573782 7.396044 31 C 14.310972 13.110055 10.894715 10.235525 11.097077 32 H 1.081412 3.130969 4.455193 5.214550 4.710913 33 H 3.148536 1.080198 2.848791 3.354778 4.041310 34 H 4.213106 3.476311 3.751802 2.774816 2.171163 35 H 5.411904 6.286633 6.087662 5.451355 3.892410 36 H 5.901723 5.250938 2.937233 2.194511 2.702102 37 H 9.567774 7.825174 6.416999 5.676607 6.928026 38 H 11.351647 9.735529 8.015155 7.317595 8.494395 39 H 13.518730 12.018131 10.103533 9.430470 10.507034 40 H 12.400557 11.477643 9.108107 8.449694 9.109186 41 H 9.967886 9.032503 6.689916 5.971636 6.660322 42 H 3.761387 3.344296 1.088327 2.184135 2.840451 43 H 4.132049 2.785917 1.092780 2.156923 3.467321 16 17 18 19 20 16 C 0.000000 17 C 1.388245 0.000000 18 C 2.435134 1.396233 0.000000 19 C 2.784560 2.382149 1.380167 0.000000 20 C 2.396109 2.731779 2.385079 1.369301 0.000000 21 C 3.618086 4.776358 5.095140 4.359620 3.052389 22 C 4.639438 5.856527 6.295966 5.645393 4.385790 23 C 6.642737 7.909399 8.526927 8.007595 6.782561 24 C 6.752798 7.920937 8.319735 7.636278 6.439419 25 C 8.074953 9.173097 9.463593 8.710400 7.569685 26 C 9.201974 10.343965 10.727244 10.033687 8.878170 27 C 10.442136 11.533682 11.834276 11.090914 9.977952 28 C 10.691886 11.687612 11.826048 10.991705 9.952151 29 C 9.744138 10.670045 10.696621 9.801400 8.807898 30 C 8.406625 9.377291 9.464957 8.595518 7.547462 31 C 12.055946 13.012903 13.095602 12.236520 11.239500 32 H 4.639616 4.685579 4.857658 4.890278 4.800004 33 H 4.056547 5.136210 6.054486 6.014129 5.108660 34 H 1.083201 2.136592 3.404170 3.866542 3.393435 35 H 3.403047 2.142988 1.089149 2.176136 3.390165 36 H 3.991725 4.933325 4.949666 3.989056 2.740712 37 H 7.513191 8.792612 9.487280 9.030045 7.814459 38 H 9.228304 10.433066 10.947570 10.341901 9.151943 39 H 11.324358 12.443621 12.803870 12.097887 10.971367 40 H 10.163367 10.994755 10.887664 9.931985 9.024753 41 H 7.731791 8.627368 8.603934 7.672977 6.670159 42 H 4.038832 4.978571 5.062479 4.154717 2.933574 43 H 4.374858 5.592604 6.074995 5.439424 4.164724 21 22 23 24 25 21 C 0.000000 22 C 1.380070 0.000000 23 C 3.794839 2.431586 0.000000 24 C 3.530395 2.226056 1.403019 0.000000 25 C 4.806702 3.603152 2.544086 1.465286 0.000000 26 C 6.021418 4.725978 3.002812 2.502033 1.402800 27 C 7.222960 5.984685 4.386789 3.770895 2.422790 28 C 7.426933 6.336291 5.207039 4.263476 2.798331 29 C 6.485542 5.554401 4.963037 3.754619 2.422837 30 C 5.119393 4.171561 3.792423 2.478327 1.403412 31 C 8.803389 7.745802 6.605684 5.688099 4.222968 32 H 6.533176 7.740254 9.779685 9.931945 11.266590 33 H 4.652135 5.262806 6.573154 7.190985 8.630191 34 H 3.915667 4.709712 6.421625 6.752840 8.134583 35 H 6.147667 7.326270 9.532125 9.297411 10.397371 36 H 1.084999 2.084962 4.462330 3.870666 4.928712 37 H 4.842069 3.495370 1.081602 2.236647 2.927982 38 H 6.194551 4.833456 2.688910 2.736931 2.166056 39 H 8.155714 6.872143 5.038952 4.647220 3.406732 40 H 6.972928 6.200231 5.911529 4.624683 3.407464 41 H 4.494823 3.786343 4.071806 2.670235 2.149308 42 H 2.683764 3.809368 5.953989 5.780767 6.968740 43 H 2.784449 3.414085 5.049306 5.266985 6.580611 26 27 28 29 30 26 C 0.000000 27 C 1.384629 0.000000 28 C 2.411794 1.403421 0.000000 29 C 2.792030 2.430760 1.404093 0.000000 30 C 2.418421 2.791769 2.411575 1.383837 0.000000 31 C 3.713400 2.448880 1.424637 2.450707 3.713900 32 H 12.394448 13.643332 13.874276 12.881784 11.556044 33 H 9.463621 10.816256 11.395223 10.720101 9.354914 34 H 9.148295 10.440417 10.827109 9.991487 8.635938 35 H 11.666242 12.739769 12.682956 11.529827 10.339256 36 H 6.254916 7.331141 7.328842 6.238154 4.937178 37 H 2.860686 4.191078 5.246989 5.290756 4.308390 38 H 1.085048 2.130553 3.388779 3.877002 3.408394 39 H 2.147309 1.084344 2.158879 3.412447 3.876093 40 H 3.876613 3.412260 2.159188 1.084606 2.147423 41 H 3.397223 3.876093 3.398610 2.145874 1.084406 42 H 8.145585 9.299468 9.439833 8.449147 7.165572 43 H 7.553732 8.811622 9.209611 8.435271 7.114173 31 32 33 34 35 31 C 0.000000 32 H 15.228109 0.000000 33 H 12.808396 4.164136 0.000000 34 H 12.216497 4.935181 3.589739 0.000000 35 H 13.919425 5.386617 6.996895 4.274237 0.000000 36 H 8.643664 6.717006 5.448320 4.528299 5.949216 37 H 6.572164 10.621514 7.176770 7.186565 10.484563 38 H 4.577371 12.383862 9.172713 9.049498 11.911348 39 H 2.671273 14.521891 11.522209 11.255485 13.715351 40 H 2.673236 13.233800 11.363229 10.509577 11.666143 41 H 4.593563 10.819425 8.944513 8.074370 9.456518 42 H 10.759784 4.605695 3.834703 4.499762 6.087026 43 H 10.581406 5.162515 2.768059 4.406563 7.144852 36 37 38 39 40 36 H 0.000000 37 H 5.541055 0.000000 38 H 6.601264 2.178672 0.000000 39 H 8.330650 4.630426 2.454524 0.000000 40 H 6.568029 6.318441 4.961553 4.306502 0.000000 41 H 4.132261 4.798635 4.301444 4.960432 2.480024 42 H 2.718353 6.914616 8.294013 10.217173 8.813609 43 H 3.393095 5.857552 7.480489 9.613705 8.997314 41 42 43 41 H 0.000000 42 H 6.461503 0.000000 43 H 6.643133 1.781815 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): 0.3450233 0.0570252 0.0542936 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 2809.4521943080 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-23567.chk" B after Tr= -0.000003 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 3.55D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2419 1987. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 2669 2460. Error on total polarization charges = 0.00968 SCF Done: E(RM06L) = -1754.61722688 A.U. after 4 cycles NFock= 4 Conv=0.68D-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 -0.000001447 0.000000109 -0.000000088 2 9 0.000002114 0.000000188 -0.000000536 3 9 0.000001768 -0.000001077 -0.000000753 4 8 -0.000000009 -0.000000662 0.000000505 5 1 -0.000000414 -0.000000064 0.000000226 6 7 0.000001289 -0.000002490 0.000001354 7 7 0.000002047 -0.000002158 0.000000790 8 7 0.000001109 -0.000001997 0.000000903 9 7 -0.000000625 0.000001042 -0.000000351 10 7 -0.000002533 0.000002876 -0.000001033 11 6 0.000001666 -0.000002447 0.000001084 12 6 0.000000572 -0.000002117 0.000001240 13 6 0.000000506 -0.000001517 0.000000691 14 6 0.000000639 -0.000000514 0.000000051 15 6 0.000000963 -0.000000018 -0.000000688 16 6 0.000001281 -0.000000231 -0.000000206 17 6 0.000002100 0.000000007 -0.000000593 18 6 0.000003162 0.000000627 -0.000000461 19 6 0.000002506 -0.000002811 -0.000000925 20 6 0.000002260 0.000000554 -0.000000168 21 6 0.000000435 -0.000000084 -0.000000375 22 6 -0.000000556 0.000000041 0.000000235 23 6 -0.000002022 0.000000605 0.000000773 24 6 -0.000001449 0.000000456 0.000000239 25 6 -0.000001704 0.000001354 -0.000000237 26 6 -0.000002565 0.000001546 0.000000045 27 6 -0.000002752 0.000001968 -0.000000353 28 6 -0.000002124 0.000002170 -0.000000660 29 6 -0.000001263 0.000001777 -0.000000742 30 6 -0.000001060 0.000001488 -0.000000580 31 6 -0.000002343 0.000002509 -0.000000905 32 1 0.000002529 -0.000002791 0.000000981 33 1 -0.000000047 -0.000001987 0.000001370 34 1 0.000000717 -0.000000251 -0.000000142 35 1 0.000003386 -0.000000158 -0.000001056 36 1 0.000000801 0.000000002 -0.000000140 37 1 -0.000002690 0.000000633 0.000000587 38 1 -0.000003008 0.000001302 0.000000101 39 1 -0.000003415 0.000002114 -0.000000188 40 1 -0.000000774 0.000002000 -0.000001081 41 1 -0.000000372 0.000001277 -0.000000779 42 1 0.000001168 -0.000001559 0.000000732 43 1 0.000000156 -0.000001711 0.000001133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003415 RMS 0.000001434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001417 RMS 0.000000190 Search for a local minimum. Step number 44 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 43 44 DE= 3.41D-11 DEPred=-1.36D-11 R=-2.51D+00 Trust test=-2.51D+00 RLast= 2.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00244 0.00488 0.00650 0.00960 0.01153 Eigenvalues --- 0.01253 0.01521 0.01579 0.01660 0.01799 Eigenvalues --- 0.01806 0.01831 0.01995 0.02040 0.02047 Eigenvalues --- 0.02072 0.02120 0.02127 0.02139 0.02170 Eigenvalues --- 0.02172 0.02194 0.02206 0.02212 0.02245 Eigenvalues --- 0.02271 0.02285 0.02382 0.02443 0.02457 Eigenvalues --- 0.02467 0.03073 0.03667 0.04615 0.05279 Eigenvalues --- 0.05543 0.06001 0.06585 0.07153 0.07469 Eigenvalues --- 0.08529 0.08559 0.09181 0.12730 0.15032 Eigenvalues --- 0.15381 0.15753 0.15943 0.15981 0.15999 Eigenvalues --- 0.16005 0.16006 0.16031 0.16066 0.16214 Eigenvalues --- 0.17393 0.18792 0.20385 0.21292 0.22102 Eigenvalues --- 0.22940 0.23137 0.23603 0.23916 0.24002 Eigenvalues --- 0.24134 0.24326 0.24779 0.24887 0.24990 Eigenvalues --- 0.25079 0.25190 0.25901 0.26090 0.26174 Eigenvalues --- 0.26745 0.30726 0.32320 0.33747 0.34114 Eigenvalues --- 0.34474 0.34832 0.34896 0.35056 0.35116 Eigenvalues --- 0.35150 0.35202 0.35286 0.35540 0.35709 Eigenvalues --- 0.35882 0.36346 0.36940 0.37722 0.39849 Eigenvalues --- 0.40412 0.41350 0.41643 0.41807 0.42319 Eigenvalues --- 0.43294 0.43759 0.44843 0.45114 0.45512 Eigenvalues --- 0.45826 0.46513 0.46686 0.46987 0.49024 Eigenvalues --- 0.50827 0.51112 0.51422 0.52105 0.53129 Eigenvalues --- 0.53397 0.54221 0.54614 0.56121 0.58953 Eigenvalues --- 0.65904 0.72282 1.22423 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.40628692D-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= 2.44347939D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000328 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 3.37611 0.00000 0.00000 0.00000 0.00000 3.37611 R2 3.19210 0.00000 0.00000 0.00000 0.00000 3.19210 R3 2.55260 -0.00000 0.00000 -0.00000 -0.00000 2.55260 R4 2.59534 -0.00000 0.00000 -0.00000 -0.00000 2.59534 R5 1.82744 0.00000 0.00000 0.00000 0.00000 1.82744 R6 2.67661 0.00000 0.00000 0.00000 0.00000 2.67661 R7 2.57146 0.00000 0.00000 0.00000 0.00000 2.57146 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.57349 0.00000 0.00000 0.00000 0.00000 2.57349 R10 2.50387 -0.00000 0.00000 -0.00000 -0.00000 2.50387 R11 2.55155 -0.00000 0.00000 -0.00000 -0.00000 2.55155 R12 2.72704 0.00000 0.00000 0.00000 0.00000 2.72704 R13 2.54021 0.00000 0.00000 0.00000 0.00000 2.54021 R14 2.53741 0.00000 0.00000 0.00000 0.00000 2.53741 R15 2.20883 0.00000 0.00000 -0.00000 -0.00000 2.20883 R16 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R17 2.04128 0.00000 0.00000 0.00000 0.00000 2.04128 R18 2.93074 -0.00000 0.00000 -0.00000 -0.00000 2.93074 R19 2.05664 0.00000 0.00000 0.00000 0.00000 2.05664 R20 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R21 2.94909 0.00000 0.00000 0.00000 0.00000 2.94909 R22 2.79108 0.00000 0.00000 0.00000 0.00000 2.79108 R23 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R24 2.63511 -0.00000 0.00000 -0.00000 -0.00000 2.63511 R25 2.62340 -0.00000 0.00000 -0.00000 -0.00000 2.62340 R26 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R27 2.63850 -0.00000 0.00000 -0.00000 -0.00000 2.63850 R28 2.60814 -0.00000 0.00000 -0.00000 -0.00000 2.60814 R29 2.05819 -0.00000 0.00000 -0.00000 -0.00000 2.05819 R30 2.58760 -0.00000 0.00000 -0.00000 -0.00000 2.58760 R31 2.60795 0.00000 0.00000 0.00000 0.00000 2.60796 R32 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R33 2.65132 0.00000 0.00000 -0.00000 -0.00000 2.65132 R34 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R35 2.76899 0.00000 0.00000 0.00000 0.00000 2.76899 R36 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R37 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R38 2.61657 0.00000 0.00000 -0.00000 -0.00000 2.61657 R39 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 R40 2.65208 0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R42 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R43 2.69217 -0.00000 0.00000 0.00000 0.00000 2.69217 R44 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R45 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R46 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.54884 0.00000 0.00000 0.00000 0.00000 1.54884 A2 1.89608 -0.00000 0.00000 -0.00000 -0.00000 1.89608 A3 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A4 1.77504 -0.00000 0.00000 -0.00000 -0.00000 1.77504 A5 1.91580 0.00000 0.00000 0.00000 0.00000 1.91580 A6 2.10579 -0.00000 0.00000 -0.00000 -0.00000 2.10579 A7 2.25385 0.00000 0.00000 -0.00000 -0.00000 2.25385 A8 1.95273 0.00000 0.00000 0.00000 0.00000 1.95273 A9 2.02160 0.00000 0.00000 0.00000 0.00000 2.02160 A10 2.14702 -0.00000 0.00000 -0.00000 -0.00000 2.14702 A11 2.11452 0.00000 0.00000 0.00000 0.00000 2.11452 A12 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A13 2.21871 0.00000 0.00000 -0.00000 -0.00000 2.21871 A14 2.13494 0.00000 0.00000 0.00000 0.00000 2.13494 A15 1.94375 0.00000 0.00000 0.00000 0.00000 1.94375 A16 1.88171 -0.00000 0.00000 0.00000 0.00000 1.88171 A17 1.91145 -0.00000 0.00000 -0.00000 -0.00000 1.91145 A18 1.92813 -0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.88666 -0.00000 0.00000 -0.00000 -0.00000 1.88666 A20 1.91214 0.00000 0.00000 -0.00000 -0.00000 1.91214 A21 1.81921 0.00000 0.00000 -0.00000 -0.00000 1.81921 A22 1.94300 0.00000 0.00000 -0.00000 -0.00000 1.94300 A23 1.95895 -0.00000 0.00000 -0.00000 -0.00000 1.95895 A24 1.89902 0.00000 0.00000 0.00000 0.00000 1.89902 A25 1.93123 -0.00000 0.00000 0.00000 0.00000 1.93123 A26 1.91023 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.00699 A46 1.96746 -0.00000 0.00000 -0.00000 -0.00000 1.96746 A47 2.18601 0.00000 0.00000 -0.00000 -0.00000 2.18601 A48 2.12825 0.00000 0.00000 0.00000 0.00000 2.12825 A49 1.95263 -0.00000 0.00000 -0.00000 -0.00000 1.95263 A50 2.09828 0.00000 0.00000 0.00000 0.00000 2.09828 A51 2.23223 0.00000 0.00000 0.00000 0.00000 2.23223 A52 2.00294 0.00000 0.00000 0.00000 0.00000 2.00294 A53 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A54 2.18122 0.00000 0.00000 0.00000 0.00000 2.18122 A55 2.11979 0.00000 0.00000 0.00000 0.00000 2.11979 A56 2.08574 -0.00000 0.00000 0.00000 0.00000 2.08574 A57 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A58 2.10708 -0.00000 0.00000 0.00000 0.00000 2.10708 A59 2.10372 -0.00000 0.00000 -0.00000 -0.00000 2.10372 A60 2.07238 0.00000 0.00000 0.00000 0.00000 2.07238 A61 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A62 2.10076 -0.00000 0.00000 -0.00000 -0.00000 2.10076 A63 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A64 2.09352 0.00000 0.00000 -0.00000 -0.00000 2.09352 A65 2.09395 0.00000 0.00000 0.00000 0.00000 2.09395 A66 2.09572 -0.00000 0.00000 -0.00000 -0.00000 2.09572 A67 2.09029 0.00000 0.00000 0.00000 0.00000 2.09029 A68 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A69 2.10177 -0.00000 0.00000 -0.00000 -0.00000 2.10177 A70 2.10737 -0.00000 0.00000 -0.00000 -0.00000 2.10737 A71 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A72 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A74 3.14176 0.00000 0.00000 0.00000 0.00000 3.14176 D1 -0.01462 -0.00000 0.00000 -0.00000 -0.00000 -0.01462 D2 3.06957 -0.00000 0.00000 -0.00000 -0.00000 3.06957 D3 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D4 3.13752 0.00000 0.00000 0.00000 0.00000 3.13752 D5 -2.98218 -0.00000 0.00000 -0.00000 -0.00000 -2.98219 D6 -0.93784 -0.00000 0.00000 -0.00000 -0.00000 -0.93784 D7 1.21029 -0.00000 0.00000 -0.00000 -0.00000 1.21029 D8 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D9 3.13440 -0.00000 0.00000 -0.00000 -0.00000 3.13440 D10 -0.01172 -0.00000 0.00000 -0.00000 -0.00000 -0.01172 D11 3.13375 -0.00000 0.00000 0.00000 0.00000 3.13375 D12 -0.01328 0.00000 0.00000 0.00000 0.00000 -0.01328 D13 -3.03319 0.00000 0.00000 0.00000 0.00000 -3.03318 D14 0.00624 -0.00000 0.00000 -0.00000 -0.00000 0.00624 D15 -3.12516 0.00000 0.00000 0.00000 0.00000 -3.12516 D16 0.01663 -0.00000 0.00000 0.00000 0.00000 0.01663 D17 -3.12862 -0.00000 0.00000 -0.00000 -0.00000 -3.12862 D18 3.02319 -0.00000 0.00000 -0.00000 -0.00000 3.02318 D19 -0.12206 -0.00000 0.00000 -0.00000 -0.00000 -0.12207 D20 1.72649 -0.00000 0.00000 -0.00000 -0.00000 1.72648 D21 -0.39144 -0.00000 0.00000 -0.00000 -0.00000 -0.39145 D22 -2.47083 0.00000 0.00000 -0.00000 -0.00000 -2.47084 D23 -1.26729 -0.00000 0.00000 -0.00000 -0.00000 -1.26729 D24 2.89796 -0.00000 0.00000 -0.00000 -0.00000 2.89796 D25 0.81857 0.00000 0.00000 -0.00000 -0.00000 0.81857 D26 0.02002 0.00000 0.00000 0.00000 0.00000 0.02002 D27 -3.06634 0.00000 0.00000 0.00000 0.00000 -3.06634 D28 -0.01623 0.00000 0.00000 0.00000 0.00000 -0.01623 D29 3.13139 0.00000 0.00000 0.00000 0.00000 3.13139 D30 1.18762 0.00000 0.00000 0.00000 0.00000 1.18762 D31 -0.88694 -0.00000 0.00000 0.00000 0.00000 -0.88694 D32 -2.98623 -0.00000 0.00000 0.00000 0.00000 -2.98623 D33 -3.00492 0.00000 0.00000 0.00000 0.00000 -3.00492 D34 1.20370 0.00000 0.00000 0.00000 0.00000 1.20370 D35 -0.89559 -0.00000 0.00000 0.00000 0.00000 -0.89559 D36 -0.91291 0.00000 0.00000 0.00000 0.00000 -0.91291 D37 -2.98747 -0.00000 0.00000 0.00000 0.00000 -2.98747 D38 1.19643 -0.00000 0.00000 0.00000 0.00000 1.19643 D39 -0.08400 -0.00000 0.00000 0.00000 0.00000 -0.08400 D40 -3.10303 -0.00000 0.00000 0.00000 0.00000 -3.10303 D41 1.91120 0.00000 0.00000 0.00000 0.00000 1.91120 D42 -1.10783 0.00000 0.00000 0.00000 0.00000 -1.10783 D43 -2.25977 0.00000 0.00000 0.00000 0.00000 -2.25977 D44 1.00439 0.00000 0.00000 0.00000 0.00000 1.00439 D45 0.20843 -0.00000 0.00000 -0.00000 -0.00000 0.20843 D46 -2.95859 -0.00000 0.00000 -0.00000 -0.00000 -2.95860 D47 -1.81572 0.00000 0.00000 -0.00000 -0.00000 -1.81572 D48 1.30044 0.00000 0.00000 -0.00000 -0.00000 1.30044 D49 2.37489 -0.00000 0.00000 -0.00000 -0.00000 2.37489 D50 -0.79214 -0.00000 0.00000 -0.00000 -0.00000 -0.79214 D51 -3.04056 0.00000 0.00000 -0.00000 -0.00000 -3.04056 D52 0.04455 -0.00000 0.00000 -0.00000 -0.00000 0.04455 D53 -0.01759 -0.00000 0.00000 0.00000 0.00000 -0.01759 D54 3.06753 -0.00000 0.00000 -0.00000 -0.00000 3.06753 D55 -0.01066 0.00000 0.00000 0.00000 0.00000 -0.01066 D56 3.06894 -0.00000 0.00000 0.00000 0.00000 3.06894 D57 -3.03136 0.00000 0.00000 0.00000 0.00000 -3.03136 D58 0.04824 -0.00000 0.00000 0.00000 0.00000 0.04824 D59 -3.13970 0.00000 0.00000 -0.00000 -0.00000 -3.13970 D60 -0.03639 -0.00000 0.00000 -0.00000 -0.00000 -0.03639 D61 0.05688 0.00000 0.00000 0.00000 0.00000 0.05688 D62 -3.12300 0.00000 0.00000 0.00000 0.00000 -3.12299 D63 -3.12012 -0.00000 0.00000 0.00000 0.00000 -3.12012 D64 0.05964 0.00000 0.00000 0.00000 0.00000 0.05964 D65 0.06019 -0.00000 0.00000 0.00000 0.00000 0.06019 D66 -3.04324 0.00000 0.00000 0.00000 0.00000 -3.04324 D67 -0.02942 -0.00000 0.00000 -0.00000 -0.00000 -0.02942 D68 3.07215 -0.00000 0.00000 -0.00000 -0.00000 3.07215 D69 3.05373 -0.00000 0.00000 -0.00000 -0.00000 3.05373 D70 -0.02441 0.00000 0.00000 -0.00000 -0.00000 -0.02441 D71 0.03410 -0.00000 0.00000 0.00000 0.00000 0.03410 D72 3.11330 0.00000 0.00000 0.00000 0.00000 3.11330 D73 -3.08250 -0.00000 0.00000 0.00000 0.00000 -3.08250 D74 -0.00330 -0.00000 0.00000 0.00000 0.00000 -0.00330 D75 0.00486 -0.00000 0.00000 -0.00000 -0.00000 0.00486 D76 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D77 -3.12641 0.00000 0.00000 -0.00000 -0.00000 -3.12641 D78 0.00884 -0.00000 0.00000 -0.00000 -0.00000 0.00884 D79 -3.08542 -0.00000 0.00000 -0.00000 -0.00000 -3.08543 D80 0.05321 -0.00000 0.00000 -0.00000 -0.00000 0.05320 D81 0.06284 -0.00000 0.00000 -0.00000 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D100 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D101 3.14040 0.00000 0.00000 0.00000 0.00000 3.14040 D102 -0.00119 0.00000 0.00000 0.00000 0.00000 -0.00119 D103 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 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 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.461558D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175960 5.357288 7.775221 2 9 0 0.039405 7.367733 1.070632 3 9 0 2.829272 10.167661 4.825037 4 8 0 2.569316 5.935558 5.052300 5 1 0 1.619742 5.752633 5.048034 6 7 0 4.945932 6.168571 1.651673 7 7 0 4.798790 8.215012 2.635925 8 7 0 4.641411 7.222429 3.554947 9 7 0 1.773143 7.738234 8.786738 10 7 0 0.082699 9.097375 16.079639 11 6 0 4.981366 7.522587 1.521113 12 6 0 4.720373 6.019793 2.946240 13 6 0 4.279763 7.531728 4.917313 14 6 0 2.760206 7.335115 5.157145 15 6 0 1.972728 8.099986 4.047958 16 6 0 1.291156 7.382840 3.062873 17 6 0 0.697460 8.074008 2.015477 18 6 0 0.724654 9.467920 1.939756 19 6 0 1.427005 10.159638 2.905721 20 6 0 2.046299 9.487051 3.925076 21 6 0 2.370741 7.854589 6.483764 22 6 0 2.086706 7.135439 7.626892 23 6 0 1.806373 5.512884 9.416121 24 6 0 1.626387 6.854086 9.786585 25 6 0 1.295658 7.315178 11.137539 26 6 0 1.202046 6.420518 12.213954 27 6 0 0.890006 6.872949 13.484833 28 6 0 0.665100 8.241127 13.701847 29 6 0 0.757445 9.145120 12.631452 30 6 0 1.070084 8.681430 11.365650 31 6 0 0.345096 8.711459 15.007977 32 1 0 5.156253 8.019073 0.576460 33 1 0 4.611183 5.090758 3.486425 34 1 0 1.257476 6.300169 3.066621 35 1 0 0.163144 9.958258 1.145703 36 1 0 2.317800 8.932536 6.595339 37 1 0 1.725756 4.634262 10.041732 38 1 0 1.378350 5.360113 12.066347 39 1 0 0.820462 6.176377 14.312936 40 1 0 0.583393 10.202042 12.801720 41 1 0 1.144028 9.372112 10.532927 42 1 0 4.565397 8.563793 5.111502 43 1 0 4.819434 6.868569 5.597860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318352 0.000000 3 F 5.680677 5.451469 0.000000 4 O 2.811302 4.930037 4.246166 0.000000 5 H 2.811267 4.574467 4.583139 0.967042 0.000000 6 N 6.769695 5.084252 5.526591 4.155342 4.771983 7 N 6.438803 5.081317 3.533277 4.000667 4.689129 8 N 5.231434 5.231769 3.683934 2.862112 3.676968 9 N 2.618078 7.917160 4.765774 4.222506 4.236042 10 N 9.345232 15.108402 11.634227 11.738081 11.629536 11 C 7.188372 4.964866 4.748035 4.561352 5.183862 12 C 5.498364 5.219800 4.930613 3.011583 3.755373 13 C 4.161948 5.727521 3.010080 2.343419 3.202808 14 C 3.332786 4.909523 2.852785 1.416401 1.953667 15 C 4.632082 3.624694 2.369134 2.459547 2.575814 16 C 5.204994 2.352899 3.636791 2.772389 2.589673 17 C 6.537673 1.350776 4.101418 4.159219 3.928840 18 C 7.283971 2.373969 3.639217 5.056510 4.926047 19 C 6.880082 3.617696 2.377013 4.873965 4.903911 20 C 5.647598 4.082522 1.373392 3.762616 3.922864 21 C 2.818211 5.913896 2.883042 2.402332 2.653967 22 C 1.786558 6.872405 4.194779 2.881172 2.963227 23 C 1.689189 8.729825 6.617502 4.450131 4.378641 24 C 2.566714 8.874130 6.086351 4.913884 4.864885 25 C 3.989167 10.145125 7.094809 6.368334 6.295129 26 C 4.667047 11.243780 8.443047 7.307113 7.209088 27 C 6.045708 12.453141 9.466148 8.649069 8.542084 28 C 6.761962 12.676826 9.337716 9.151849 9.054966 29 C 6.320035 11.718671 8.141141 8.427793 8.352290 30 C 5.016380 10.429550 6.934209 7.045984 6.985145 31 C 8.180177 14.005308 10.582246 10.572052 10.468039 32 H 8.233432 5.181756 5.299215 5.573727 6.135034 33 H 4.939141 5.649941 5.544550 2.708297 3.438811 34 H 4.889126 2.570479 4.529907 2.407653 2.087350 35 H 8.316902 2.594565 4.548581 6.101908 5.919219 36 H 3.767578 6.177547 2.218357 3.380253 3.604612 37 H 2.421265 9.528708 7.684410 5.224882 5.118497 38 H 4.364625 11.257400 8.812166 7.137673 7.033424 39 H 6.726812 13.318709 10.487416 9.427399 9.308964 40 H 7.160560 12.080881 8.286896 9.066438 8.999495 41 H 4.978820 9.735131 6.004412 6.624094 6.588702 42 H 4.804839 6.184157 2.380879 3.300828 4.072289 43 H 3.743370 6.602548 3.929632 2.496232 3.433023 6 7 8 9 10 6 N 0.000000 7 N 2.275594 0.000000 8 N 2.196771 1.361834 0.000000 9 N 7.964897 6.871270 5.988710 0.000000 10 N 15.504681 14.274225 13.459761 7.608631 0.000000 11 C 1.360757 1.324989 2.083782 7.945345 15.441100 12 C 1.322466 2.218430 1.350220 6.763920 14.264140 13 C 3.600887 2.437416 1.443086 4.615001 12.027639 14 C 4.292617 3.359552 2.473594 3.782954 11.383122 15 C 4.279310 3.161281 2.852199 4.756756 12.219997 16 C 4.101625 3.630192 3.389997 5.755106 13.184695 17 C 4.670392 4.150391 4.318554 6.864387 14.114738 18 C 5.365435 4.318914 4.795004 7.139489 14.159297 19 C 5.466635 3.901704 4.402397 6.369409 13.284866 20 C 4.958684 3.294874 3.464118 5.173851 12.318318 21 C 5.729169 4.564120 3.759460 2.382089 9.942860 22 C 6.694271 5.781923 4.807788 1.344219 8.905850 23 C 8.400799 7.888416 6.731519 2.312879 7.760290 24 C 8.812838 7.940289 6.932486 1.342739 6.856956 25 C 10.228434 9.238997 8.288448 2.435823 5.391831 26 C 11.209012 10.387272 9.351508 3.715957 4.833427 27 C 12.528782 11.609416 10.620632 4.858060 3.511813 28 C 12.954834 11.812819 10.945701 5.063493 2.593501 29 C 12.122657 10.821650 10.058075 4.218151 3.513909 30 C 10.756302 9.504151 8.711495 2.834555 4.834214 31 C 14.353566 13.158629 12.322639 6.456803 1.168863 32 H 2.150506 2.099421 3.125874 8.884423 16.347851 33 H 2.154079 3.243380 2.132986 6.569392 13.969580 34 H 3.952734 4.048831 3.541193 5.920615 13.362002 35 H 6.123136 5.171932 5.774435 8.118252 14.958945 36 H 6.243911 4.727273 4.191374 2.554455 9.745501 37 H 9.116838 8.781303 7.568225 3.348417 7.686048 38 H 11.038418 10.429895 9.303747 4.070277 5.634922 39 H 13.316424 12.503428 11.464214 5.821157 3.492530 40 H 12.634248 11.183079 10.528458 4.858595 3.495101 41 H 10.178106 8.778315 8.095989 2.472756 5.654017 42 H 4.225200 2.510896 2.056186 4.688879 11.860831 43 H 4.009788 3.253674 2.080962 4.495013 11.716310 11 12 13 14 15 11 C 0.000000 12 C 2.087461 0.000000 13 C 3.467926 2.522938 0.000000 14 C 4.264907 3.234258 1.550880 0.000000 15 C 3.971177 3.618085 2.530041 1.560591 0.000000 16 C 4.001775 3.692022 3.520354 2.558586 1.396149 17 C 4.347449 4.611935 4.641941 3.830269 2.399575 18 C 4.698849 5.372929 5.025285 4.363934 2.805967 19 C 4.637312 5.290201 4.369284 3.850229 2.417578 20 C 4.272327 4.486721 3.129886 2.580404 1.394439 21 C 5.617250 4.626156 2.490456 1.476975 2.480279 22 C 6.768271 5.485378 3.508328 2.567708 3.708384 23 C 8.743606 7.113910 5.516580 4.729609 5.961371 24 C 8.945435 7.553748 5.586538 4.790475 5.882521 25 C 10.300637 8.972406 6.902390 6.157143 7.164950 26 C 11.394502 9.921176 7.996756 7.284429 8.372458 27 C 12.660643 11.245512 9.237253 8.547610 9.577709 28 C 12.942826 11.707375 9.525601 8.844335 9.743068 29 C 11.996406 10.921346 8.632363 7.946851 8.731871 30 C 10.656264 9.554862 7.294169 6.573782 7.396043 31 C 14.310972 13.110058 10.894717 10.235525 11.097076 32 H 1.081412 3.130969 4.455193 5.214548 4.710911 33 H 3.148536 1.080198 2.848792 3.354781 4.041314 34 H 4.213106 3.476314 3.751802 2.774816 2.171163 35 H 5.411902 6.286634 6.087663 5.451356 3.892410 36 H 5.901721 5.250938 2.937232 2.194511 2.702104 37 H 9.567778 7.825179 6.417003 5.676608 6.928027 38 H 11.351651 9.735535 8.015160 7.317597 8.494395 39 H 13.518733 12.018136 10.103537 9.430471 10.507034 40 H 12.400555 11.477644 9.108107 8.449694 9.109185 41 H 9.967884 9.032503 6.689916 5.971635 6.660321 42 H 3.761388 3.344296 1.088327 2.184135 2.840453 43 H 4.132050 2.785915 1.092780 2.156922 3.467322 16 17 18 19 20 16 C 0.000000 17 C 1.388245 0.000000 18 C 2.435134 1.396232 0.000000 19 C 2.784557 2.382147 1.380167 0.000000 20 C 2.396109 2.731780 2.385080 1.369300 0.000000 21 C 3.618086 4.776358 5.095140 4.359619 3.052389 22 C 4.639437 5.856525 6.295965 5.645391 4.385790 23 C 6.642736 7.909398 8.526926 8.007594 6.782562 24 C 6.752797 7.920936 8.319734 7.636276 6.439419 25 C 8.074951 9.173095 9.463591 8.710398 7.569684 26 C 9.201972 10.343963 10.727242 10.033685 8.878169 27 C 10.442134 11.533678 11.834273 11.090911 9.977951 28 C 10.691883 11.687609 11.826045 10.991702 9.952150 29 C 9.744136 10.670042 10.696618 9.801398 8.807897 30 C 8.406624 9.377288 9.464955 8.595516 7.547461 31 C 12.055943 13.012899 13.095598 12.236517 11.239499 32 H 4.639614 4.685577 4.857655 4.890273 4.800000 33 H 4.056552 5.136214 6.054489 6.014129 5.108662 34 H 1.083201 2.136591 3.404169 3.866539 3.393435 35 H 3.403047 2.142989 1.089149 2.176135 3.390166 36 H 3.991726 4.933326 4.949667 3.989057 2.740712 37 H 7.513190 8.792610 9.487279 9.030043 7.814460 38 H 9.228302 10.433063 10.947568 10.341899 9.151943 39 H 11.324355 12.443617 12.803867 12.097885 10.971366 40 H 10.163365 10.994752 10.887661 9.931983 9.024751 41 H 7.731789 8.627366 8.603932 7.672975 6.670158 42 H 4.038835 4.978574 5.062482 4.154719 2.933575 43 H 4.374858 5.592604 6.074996 5.439423 4.164725 21 22 23 24 25 21 C 0.000000 22 C 1.380071 0.000000 23 C 3.794840 2.431586 0.000000 24 C 3.530396 2.226056 1.403019 0.000000 25 C 4.806703 3.603152 2.544086 1.465286 0.000000 26 C 6.021419 4.725979 3.002812 2.502033 1.402800 27 C 7.222961 5.984686 4.386790 3.770896 2.422790 28 C 7.426933 6.336291 5.207040 4.263476 2.798332 29 C 6.485542 5.554401 4.963038 3.754619 2.422837 30 C 5.119393 4.171561 3.792423 2.478328 1.403412 31 C 8.803390 7.745803 6.605685 5.688100 4.222968 32 H 6.533175 7.740253 9.779687 9.931946 11.266590 33 H 4.652137 5.262810 6.573160 7.190991 8.630196 34 H 3.915667 4.709711 6.421625 6.752839 8.134582 35 H 6.147667 7.326269 9.532123 9.297409 10.397368 36 H 1.084999 2.084962 4.462330 3.870666 4.928712 37 H 4.842070 3.495371 1.081602 2.236647 2.927983 38 H 6.194552 4.833457 2.688910 2.736931 2.166056 39 H 8.155715 6.872143 5.038952 4.647221 3.406732 40 H 6.972928 6.200230 5.911529 4.624683 3.407464 41 H 4.494822 3.786343 4.071806 2.670235 2.149308 42 H 2.683764 3.809369 5.953991 5.780768 6.968741 43 H 2.784449 3.414087 5.049310 5.266989 6.580615 26 27 28 29 30 26 C 0.000000 27 C 1.384628 0.000000 28 C 2.411794 1.403421 0.000000 29 C 2.792030 2.430760 1.404093 0.000000 30 C 2.418421 2.791769 2.411575 1.383837 0.000000 31 C 3.713400 2.448880 1.424637 2.450707 3.713900 32 H 12.394451 13.643334 13.874276 12.881783 11.556043 33 H 9.463627 10.816262 11.395228 10.720105 9.354918 34 H 9.148293 10.440415 10.827108 9.991485 8.635937 35 H 11.666238 12.739765 12.682951 11.529823 10.339253 36 H 6.254916 7.331141 7.328841 6.238153 4.937177 37 H 2.860687 4.191079 5.246990 5.290757 4.308391 38 H 1.085048 2.130553 3.388780 3.877002 3.408394 39 H 2.147309 1.084344 2.158880 3.412447 3.876093 40 H 3.876613 3.412260 2.159188 1.084606 2.147423 41 H 3.397223 3.876093 3.398610 2.145874 1.084406 42 H 8.145587 9.299469 9.439833 8.449147 7.165572 43 H 7.553737 8.811627 9.209615 8.435274 7.114175 31 32 33 34 35 31 C 0.000000 32 H 15.228109 0.000000 33 H 12.808401 4.164136 0.000000 34 H 12.216495 4.935180 3.589744 0.000000 35 H 13.919420 5.386614 6.996898 4.274237 0.000000 36 H 8.643663 6.717004 5.448322 4.528300 5.949217 37 H 6.572165 10.621517 7.176777 7.186564 10.484561 38 H 4.577371 12.383865 9.172721 9.049496 11.911344 39 H 2.671273 14.521893 11.522216 11.255484 13.715346 40 H 2.673236 13.233798 11.363232 10.509575 11.666139 41 H 4.593563 10.819423 8.944515 8.074369 9.456516 42 H 10.759784 4.605696 3.834703 4.499764 6.087029 43 H 10.581410 5.162516 2.768057 4.406563 7.144853 36 37 38 39 40 36 H 0.000000 37 H 5.541056 0.000000 38 H 6.601265 2.178673 0.000000 39 H 8.330650 4.630427 2.454524 0.000000 40 H 6.568027 6.318442 4.961553 4.306502 0.000000 41 H 4.132260 4.798635 4.301444 4.960432 2.480024 42 H 2.718351 6.914618 8.294016 10.217176 8.813607 43 H 3.393095 5.857556 7.480495 9.613711 8.997316 41 42 43 41 H 0.000000 42 H 6.461501 0.000000 43 H 6.643134 1.781815 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): 0.3450231 0.0570252 0.0542936 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 2809.4520984083 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-23567.chk" B after Tr= 0.000002 -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 3198. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2897 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3198. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3291 1775. Error on total polarization charges = 0.00968 SCF Done: E(RM06L) = -1754.61722688 A.U. after 4 cycles NFock= 4 Conv=0.72D-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 -0.000001511 0.000000175 0.000000564 2 9 0.000001976 -0.000000076 -0.000000766 3 9 0.000002154 -0.000000686 -0.000000179 4 8 -0.000000219 -0.000000580 0.000000484 5 1 -0.000000258 -0.000000081 0.000000148 6 7 0.000001165 -0.000002468 0.000001295 7 7 0.000001926 -0.000002200 0.000000833 8 7 0.000000975 -0.000001949 0.000000979 9 7 -0.000000590 0.000000427 -0.000000156 10 7 -0.000002528 0.000002863 -0.000001063 11 6 0.000001885 -0.000002520 0.000001014 12 6 0.000000640 -0.000002115 0.000001225 13 6 0.000000713 -0.000001493 0.000000793 14 6 0.000000450 -0.000000636 0.000000332 15 6 0.000001382 -0.000000590 -0.000000048 16 6 0.000001285 -0.000000302 -0.000000288 17 6 0.000001991 -0.000000233 -0.000000637 18 6 0.000002671 -0.000000509 -0.000001007 19 6 0.000002839 0.000000327 -0.000000767 20 6 0.000002072 -0.000000814 -0.000000386 21 6 0.000000267 -0.000000238 0.000000126 22 6 -0.000000476 0.000000247 0.000000020 23 6 -0.000001958 0.000000684 0.000000144 24 6 -0.000001429 0.000000943 -0.000000111 25 6 -0.000001667 0.000001256 -0.000000276 26 6 -0.000002525 0.000001537 -0.000000145 27 6 -0.000002753 0.000001936 -0.000000324 28 6 -0.000002115 0.000002090 -0.000000675 29 6 -0.000001255 0.000001852 -0.000000828 30 6 -0.000001039 0.000001429 -0.000000609 31 6 -0.000002350 0.000002530 -0.000000854 32 1 0.000002515 -0.000002791 0.000001002 33 1 -0.000000065 -0.000001934 0.000001369 34 1 0.000000720 -0.000000277 -0.000000074 35 1 0.000003312 -0.000000045 -0.000001214 36 1 0.000000817 -0.000000186 -0.000000221 37 1 -0.000002666 0.000000885 0.000000382 38 1 -0.000003031 0.000001434 0.000000159 39 1 -0.000003414 0.000002146 -0.000000215 40 1 -0.000000771 0.000001965 -0.000001080 41 1 -0.000000385 0.000001228 -0.000000701 42 1 0.000001159 -0.000001608 0.000000670 43 1 0.000000094 -0.000001624 0.000001084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003414 RMS 0.000001406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000390 RMS 0.000000052 Search for a local minimum. Step number 45 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 45 DE= -2.09D-11 DEPred=-8.46D-12 R= 2.47D+00 Trust test= 2.47D+00 RLast= 1.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 0 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00237 0.00528 0.00652 0.00951 0.01139 Eigenvalues --- 0.01254 0.01522 0.01578 0.01656 0.01798 Eigenvalues --- 0.01806 0.01830 0.01993 0.02040 0.02047 Eigenvalues --- 0.02068 0.02119 0.02127 0.02136 0.02170 Eigenvalues --- 0.02172 0.02192 0.02206 0.02212 0.02244 Eigenvalues --- 0.02270 0.02285 0.02381 0.02443 0.02457 Eigenvalues --- 0.02469 0.03084 0.03607 0.04618 0.05288 Eigenvalues --- 0.05535 0.05975 0.06582 0.07103 0.07488 Eigenvalues --- 0.08546 0.08598 0.09201 0.12672 0.13295 Eigenvalues --- 0.15075 0.15457 0.15866 0.15983 0.16000 Eigenvalues --- 0.16003 0.16007 0.16027 0.16041 0.16180 Eigenvalues --- 0.16443 0.17512 0.20350 0.21302 0.22106 Eigenvalues --- 0.22944 0.23167 0.23446 0.23629 0.24038 Eigenvalues --- 0.24150 0.24223 0.24766 0.24866 0.25018 Eigenvalues --- 0.25050 0.25217 0.25799 0.26077 0.26172 Eigenvalues --- 0.26717 0.30603 0.32347 0.33787 0.34082 Eigenvalues --- 0.34275 0.34663 0.34874 0.35035 0.35109 Eigenvalues --- 0.35145 0.35192 0.35293 0.35547 0.35680 Eigenvalues --- 0.35843 0.36318 0.36920 0.37941 0.39694 Eigenvalues --- 0.40423 0.41357 0.41671 0.41796 0.42320 Eigenvalues --- 0.43354 0.43784 0.44713 0.45154 0.45490 Eigenvalues --- 0.45904 0.46496 0.46689 0.46917 0.49072 Eigenvalues --- 0.50536 0.51054 0.51399 0.51688 0.52458 Eigenvalues --- 0.53137 0.54316 0.54760 0.56270 0.58684 Eigenvalues --- 0.59858 0.67019 1.22455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.86275800D-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= 2.36775638D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37611 -0.00000 0.00000 -0.00000 -0.00000 3.37611 R2 3.19210 -0.00000 0.00000 -0.00000 -0.00000 3.19210 R3 2.55260 0.00000 0.00000 0.00000 0.00000 2.55260 R4 2.59534 0.00000 0.00000 0.00000 0.00000 2.59534 R5 1.82744 -0.00000 0.00000 -0.00000 -0.00000 1.82744 R6 2.67661 0.00000 0.00000 -0.00000 -0.00000 2.67661 R7 2.57146 -0.00000 0.00000 -0.00000 -0.00000 2.57146 R8 2.49910 -0.00000 0.00000 0.00000 0.00000 2.49910 R9 2.57349 0.00000 0.00000 -0.00000 -0.00000 2.57349 R10 2.50387 0.00000 0.00000 0.00000 0.00000 2.50387 R11 2.55155 0.00000 0.00000 -0.00000 -0.00000 2.55155 R12 2.72704 0.00000 0.00000 0.00000 0.00000 2.72704 R13 2.54021 -0.00000 0.00000 0.00000 0.00000 2.54021 R14 2.53741 -0.00000 0.00000 -0.00000 -0.00000 2.53741 R15 2.20883 -0.00000 0.00000 -0.00000 -0.00000 2.20883 R16 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R17 2.04128 -0.00000 0.00000 -0.00000 -0.00000 2.04128 R18 2.93074 0.00000 0.00000 0.00000 0.00000 2.93074 R19 2.05664 -0.00000 0.00000 -0.00000 -0.00000 2.05664 R20 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06506 R21 2.94909 -0.00000 0.00000 -0.00000 -0.00000 2.94909 R22 2.79108 -0.00000 0.00000 -0.00000 -0.00000 2.79108 R23 2.63834 0.00000 0.00000 0.00000 0.00000 2.63834 R24 2.63511 0.00000 0.00000 0.00000 0.00000 2.63511 R25 2.62340 0.00000 0.00000 0.00000 0.00000 2.62340 R26 2.04695 0.00000 0.00000 -0.00000 -0.00000 2.04695 R27 2.63850 0.00000 0.00000 0.00000 0.00000 2.63850 R28 2.60814 0.00000 0.00000 0.00000 0.00000 2.60814 R29 2.05819 0.00000 0.00000 0.00000 0.00000 2.05819 R30 2.58760 0.00000 0.00000 0.00000 0.00000 2.58760 R31 2.60796 -0.00000 0.00000 -0.00000 -0.00000 2.60795 R32 2.05035 -0.00000 0.00000 -0.00000 -0.00000 2.05035 R33 2.65132 -0.00000 0.00000 0.00000 0.00000 2.65132 R34 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R35 2.76899 -0.00000 0.00000 -0.00000 -0.00000 2.76899 R36 2.65091 -0.00000 0.00000 -0.00000 -0.00000 2.65091 R37 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R38 2.61657 -0.00000 0.00000 0.00000 0.00000 2.61657 R39 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 R40 2.65208 -0.00000 0.00000 -0.00000 -0.00000 2.65208 R41 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R42 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R43 2.69217 0.00000 0.00000 0.00000 0.00000 2.69217 R44 2.61507 -0.00000 0.00000 -0.00000 -0.00000 2.61507 R45 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.54884 -0.00000 0.00000 -0.00000 -0.00000 1.54884 A2 1.89608 0.00000 0.00000 0.00000 0.00000 1.89608 A3 1.78269 0.00000 0.00000 -0.00000 -0.00000 1.78269 A4 1.77504 0.00000 0.00000 -0.00000 -0.00000 1.77504 A5 1.91580 -0.00000 0.00000 0.00000 0.00000 1.91580 A6 2.10579 0.00000 0.00000 0.00000 0.00000 2.10579 A7 2.25385 0.00000 0.00000 -0.00000 -0.00000 2.25385 A8 1.95273 -0.00000 0.00000 -0.00000 -0.00000 1.95273 A9 2.02160 -0.00000 0.00000 -0.00000 -0.00000 2.02160 A10 2.14702 0.00000 0.00000 0.00000 0.00000 2.14702 A11 2.11452 0.00000 0.00000 -0.00000 -0.00000 2.11452 A12 1.92952 0.00000 0.00000 -0.00000 -0.00000 1.92952 A13 2.21871 0.00000 0.00000 0.00000 0.00000 2.21871 A14 2.13494 -0.00000 0.00000 -0.00000 -0.00000 2.13494 A15 1.94375 -0.00000 0.00000 -0.00000 -0.00000 1.94375 A16 1.88171 -0.00000 0.00000 -0.00000 -0.00000 1.88171 A17 1.91145 -0.00000 0.00000 0.00000 0.00000 1.91145 A18 1.92813 0.00000 0.00000 0.00000 0.00000 1.92813 A19 1.88666 0.00000 0.00000 0.00000 0.00000 1.88666 A20 1.91214 -0.00000 0.00000 0.00000 0.00000 1.91214 A21 1.81921 -0.00000 0.00000 0.00000 0.00000 1.81921 A22 1.94300 0.00000 0.00000 0.00000 0.00000 1.94300 A23 1.95895 -0.00000 0.00000 -0.00000 -0.00000 1.95895 A24 1.89902 -0.00000 0.00000 -0.00000 -0.00000 1.89902 A25 1.93123 0.00000 0.00000 -0.00000 -0.00000 1.93123 A26 1.91023 0.00000 0.00000 0.00000 0.00000 1.91023 A27 2.08986 -0.00000 0.00000 0.00000 0.00000 2.08986 A28 2.12179 0.00000 0.00000 0.00000 0.00000 2.12179 A29 2.06522 -0.00000 0.00000 -0.00000 -0.00000 2.06522 A30 2.07759 0.00000 0.00000 -0.00000 -0.00000 2.07759 A31 2.12486 -0.00000 0.00000 0.00000 0.00000 2.12486 A32 2.07938 -0.00000 0.00000 0.00000 0.00000 2.07938 A33 2.06663 -0.00000 0.00000 -0.00000 -0.00000 2.06663 A34 2.08696 0.00000 0.00000 -0.00000 -0.00000 2.08696 A35 2.12896 0.00000 0.00000 0.00000 0.00000 2.12896 A36 2.06270 0.00000 0.00000 0.00000 0.00000 2.06270 A37 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A38 2.14955 -0.00000 0.00000 -0.00000 -0.00000 2.14955 A39 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A40 2.05475 -0.00000 0.00000 -0.00000 -0.00000 2.05475 A41 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A42 2.12979 0.00000 0.00000 0.00000 0.00000 2.12979 A43 2.23316 -0.00000 0.00000 -0.00000 -0.00000 2.23316 A44 2.04279 0.00000 0.00000 -0.00000 -0.00000 2.04279 A45 2.00699 0.00000 0.00000 0.00000 0.00000 2.00699 A46 1.96746 0.00000 0.00000 0.00000 0.00000 1.96746 A47 2.18601 -0.00000 0.00000 0.00000 0.00000 2.18601 A48 2.12825 -0.00000 0.00000 -0.00000 -0.00000 2.12825 A49 1.95263 0.00000 0.00000 0.00000 0.00000 1.95263 A50 2.09828 -0.00000 0.00000 -0.00000 -0.00000 2.09828 A51 2.23223 -0.00000 0.00000 -0.00000 -0.00000 2.23223 A52 2.00294 -0.00000 0.00000 -0.00000 -0.00000 2.00294 A53 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A54 2.18122 -0.00000 0.00000 -0.00000 -0.00000 2.18122 A55 2.11979 -0.00000 0.00000 -0.00000 -0.00000 2.11979 A56 2.08574 0.00000 0.00000 0.00000 0.00000 2.08574 A57 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A58 2.10708 0.00000 0.00000 -0.00000 -0.00000 2.10708 A59 2.10372 0.00000 0.00000 0.00000 0.00000 2.10372 A60 2.07238 -0.00000 0.00000 -0.00000 -0.00000 2.07238 A61 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A62 2.10076 0.00000 0.00000 -0.00000 -0.00000 2.10076 A63 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A64 2.09352 -0.00000 0.00000 0.00000 0.00000 2.09352 A65 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A66 2.09572 0.00000 0.00000 -0.00000 -0.00000 2.09572 A67 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A68 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A69 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A70 2.10737 0.00000 0.00000 -0.00000 -0.00000 2.10737 A71 2.07634 0.00000 0.00000 0.00000 0.00000 2.07634 A72 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A73 3.14160 0.00000 0.00000 -0.00000 -0.00000 3.14160 A74 3.14176 -0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 -0.01462 -0.00000 0.00000 -0.00000 -0.00000 -0.01462 D2 3.06957 -0.00000 0.00000 -0.00000 -0.00000 3.06957 D3 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D4 3.13752 0.00000 0.00000 0.00000 0.00000 3.13752 D5 -2.98219 0.00000 0.00000 0.00000 0.00000 -2.98218 D6 -0.93784 0.00000 0.00000 0.00000 0.00000 -0.93784 D7 1.21029 0.00000 0.00000 0.00000 0.00000 1.21029 D8 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D9 3.13440 -0.00000 0.00000 -0.00000 -0.00000 3.13440 D10 -0.01172 0.00000 0.00000 0.00000 0.00000 -0.01172 D11 3.13375 -0.00000 0.00000 -0.00000 -0.00000 3.13375 D12 -0.01328 0.00000 0.00000 0.00000 0.00000 -0.01328 D13 -3.03318 0.00000 0.00000 -0.00000 -0.00000 -3.03318 D14 0.00624 -0.00000 0.00000 -0.00000 -0.00000 0.00624 D15 -3.12516 -0.00000 0.00000 -0.00000 -0.00000 -3.12516 D16 0.01663 -0.00000 0.00000 -0.00000 -0.00000 0.01663 D17 -3.12862 -0.00000 0.00000 -0.00000 -0.00000 -3.12862 D18 3.02318 -0.00000 0.00000 0.00000 0.00000 3.02318 D19 -0.12207 0.00000 0.00000 0.00000 0.00000 -0.12207 D20 1.72648 0.00000 0.00000 0.00000 0.00000 1.72648 D21 -0.39145 0.00000 0.00000 0.00000 0.00000 -0.39145 D22 -2.47084 0.00000 0.00000 0.00000 0.00000 -2.47084 D23 -1.26729 0.00000 0.00000 0.00000 0.00000 -1.26729 D24 2.89796 -0.00000 0.00000 0.00000 0.00000 2.89796 D25 0.81857 0.00000 0.00000 0.00000 0.00000 0.81857 D26 0.02002 0.00000 0.00000 0.00000 0.00000 0.02002 D27 -3.06634 0.00000 0.00000 0.00000 0.00000 -3.06634 D28 -0.01623 0.00000 0.00000 0.00000 0.00000 -0.01623 D29 3.13139 -0.00000 0.00000 -0.00000 -0.00000 3.13139 D30 1.18762 -0.00000 0.00000 0.00000 0.00000 1.18762 D31 -0.88694 -0.00000 0.00000 0.00000 0.00000 -0.88694 D32 -2.98623 -0.00000 0.00000 0.00000 0.00000 -2.98623 D33 -3.00492 -0.00000 0.00000 -0.00000 -0.00000 -3.00492 D34 1.20370 -0.00000 0.00000 -0.00000 -0.00000 1.20370 D35 -0.89559 -0.00000 0.00000 -0.00000 -0.00000 -0.89559 D36 -0.91291 0.00000 0.00000 0.00000 0.00000 -0.91290 D37 -2.98747 0.00000 0.00000 0.00000 0.00000 -2.98747 D38 1.19643 0.00000 0.00000 0.00000 0.00000 1.19643 D39 -0.08400 -0.00000 0.00000 -0.00000 -0.00000 -0.08400 D40 -3.10303 -0.00000 0.00000 -0.00000 -0.00000 -3.10303 D41 1.91120 -0.00000 0.00000 -0.00000 -0.00000 1.91120 D42 -1.10783 -0.00000 0.00000 -0.00000 -0.00000 -1.10783 D43 -2.25977 -0.00000 0.00000 -0.00000 -0.00000 -2.25977 D44 1.00439 -0.00000 0.00000 -0.00000 -0.00000 1.00439 D45 0.20843 -0.00000 0.00000 0.00000 0.00000 0.20843 D46 -2.95860 -0.00000 0.00000 -0.00000 -0.00000 -2.95860 D47 -1.81572 0.00000 0.00000 0.00000 0.00000 -1.81572 D48 1.30044 -0.00000 0.00000 -0.00000 -0.00000 1.30044 D49 2.37489 0.00000 0.00000 0.00000 0.00000 2.37489 D50 -0.79214 0.00000 0.00000 0.00000 0.00000 -0.79214 D51 -3.04056 -0.00000 0.00000 -0.00000 -0.00000 -3.04056 D52 0.04455 -0.00000 0.00000 0.00000 0.00000 0.04455 D53 -0.01759 0.00000 0.00000 -0.00000 -0.00000 -0.01759 D54 3.06753 0.00000 0.00000 0.00000 0.00000 3.06753 D55 -0.01066 -0.00000 0.00000 -0.00000 -0.00000 -0.01066 D56 3.06894 0.00000 0.00000 0.00000 0.00000 3.06894 D57 -3.03136 -0.00000 0.00000 -0.00000 -0.00000 -3.03136 D58 0.04824 0.00000 0.00000 0.00000 0.00000 0.04824 D59 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D60 -0.03639 0.00000 0.00000 0.00000 0.00000 -0.03639 D61 0.05688 -0.00000 0.00000 -0.00000 -0.00000 0.05688 D62 -3.12299 0.00000 0.00000 -0.00000 -0.00000 -3.12299 D63 -3.12012 0.00000 0.00000 0.00000 0.00000 -3.12012 D64 0.05964 -0.00000 0.00000 -0.00000 -0.00000 0.05964 D65 0.06019 -0.00000 0.00000 -0.00000 -0.00000 0.06019 D66 -3.04324 -0.00000 0.00000 -0.00000 -0.00000 -3.04324 D67 -0.02942 0.00000 0.00000 0.00000 0.00000 -0.02942 D68 3.07215 0.00000 0.00000 0.00000 0.00000 3.07215 D69 3.05373 0.00000 0.00000 0.00000 0.00000 3.05373 D70 -0.02441 -0.00000 0.00000 -0.00000 -0.00000 -0.02441 D71 0.03410 -0.00000 0.00000 -0.00000 -0.00000 0.03410 D72 3.11330 -0.00000 0.00000 -0.00000 -0.00000 3.11330 D73 -3.08250 -0.00000 0.00000 -0.00000 -0.00000 -3.08250 D74 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D75 0.00486 -0.00000 0.00000 -0.00000 -0.00000 0.00486 D76 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D77 -3.12641 -0.00000 0.00000 -0.00000 -0.00000 -3.12641 D78 0.00884 0.00000 0.00000 0.00000 0.00000 0.00884 D79 -3.08543 0.00000 0.00000 0.00000 0.00000 -3.08543 D80 0.05320 0.00000 0.00000 0.00000 0.00000 0.05320 D81 0.06284 -0.00000 0.00000 -0.00000 -0.00000 0.06284 D82 -3.08172 -0.00000 0.00000 -0.00000 -0.00000 -3.08172 D83 3.14029 -0.00000 0.00000 -0.00000 -0.00000 3.14029 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 -3.13428 0.00000 0.00000 0.00000 0.00000 -3.13428 D87 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D88 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 D89 -0.00173 -0.00000 0.00000 -0.00000 -0.00000 -0.00173 D90 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D93 3.13538 -0.00000 0.00000 -0.00000 -0.00000 3.13538 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D96 -3.14049 0.00000 0.00000 -0.00000 -0.00000 -3.14049 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 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D100 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D101 3.14040 0.00000 0.00000 0.00000 0.00000 3.14040 D102 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D103 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 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=-1.266178D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7866 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6892 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3508 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3734 -DE/DX = 0.0 ! ! R5 R(4,5) 0.967 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4164 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3608 -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) 1.3442 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3427 -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) 1.5606 -DE/DX = 0.0 ! ! R22 R(14,21) 1.477 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3961 -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) 1.3802 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0891 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3693 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3801 -DE/DX = 0.0 ! ! R32 R(21,36) 1.085 -DE/DX = 0.0 ! ! R33 R(23,24) 1.403 -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) 88.7417 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.6371 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.1403 -DE/DX = 0.0 ! ! A4 A(8,7,11) 101.7022 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7673 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.653 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.1361 -DE/DX = 0.0 ! ! A8 A(22,9,24) 111.8831 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.8289 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.015 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.1534 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.5535 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.123 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.3232 -DE/DX = 0.0 ! ! A15 A(8,13,14) 111.3686 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.814 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.5179 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.4739 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.0976 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.5574 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.2333 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.3258 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.2396 -DE/DX = 0.0 ! ! A24 A(13,14,15) 108.806 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.6511 -DE/DX = 0.0 ! ! A26 A(15,14,21) 109.4481 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.7402 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.5696 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.3283 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.037 -DE/DX = 0.0 ! ! A31 A(15,16,34) 121.7455 -DE/DX = 0.0 ! ! A32 A(17,16,34) 119.1397 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.4091 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.5742 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.9806 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.1841 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.617 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.1603 -DE/DX = 0.0 ! ! A39 A(18,19,20) 120.3314 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.7284 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.1481 -DE/DX = 0.0 ! ! A42 A(15,20,19) 122.0279 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.9507 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0431 -DE/DX = 0.0 ! ! A45 A(22,21,36) 114.9918 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7271 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.2491 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.94 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.8774 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2224 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.8976 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.7598 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.2647 -DE/DX = 0.0 ! ! A54 A(23,24,25) 124.9745 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.4552 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.5038 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.0408 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.7266 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.5342 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.7384 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7747 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.3647 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.8605 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.9496 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9747 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.0757 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.7649 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.8125 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4226 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7433 -DE/DX = 0.0 ! ! A71 A(25,30,41) 118.9654 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2913 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0002 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 180.0096 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.8377 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 175.8735 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.3069 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7667 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -170.8666 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -53.7342 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 69.3444 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1841 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.5879 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.6716 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.5505 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.7609 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -173.7886 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3575 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.0583 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.953 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.2566 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 173.2157 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -6.9939 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 98.9202 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -22.4283 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -141.5685 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -72.6106 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 166.0409 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 46.9006 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 1.1469 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -175.6883 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.9296 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.4152 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 68.0458 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -50.8179 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -171.0983 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -172.1693 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 68.967 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -51.3134 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -52.3056 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -171.1694 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 68.5503 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -4.8131 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -177.7905 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 109.5035 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.4739 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -129.4753 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.5473 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 11.9422 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -169.515 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -104.033 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 74.5098 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 136.071 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -45.3862 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -174.2115 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) 2.5527 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.0077 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.7564 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) -0.6109 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 175.8375 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.6842 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 2.7642 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.8914 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.0848 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.259 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -178.9344 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.7698 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 3.4171 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 3.4485 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -174.3646 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.6857 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 176.021 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.9659 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.3985 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 1.9539 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) 178.3789 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.6141 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) -0.1891 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2783 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.9148 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.1302 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.5063 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -176.7819 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 3.0484 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.6003 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.5695 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) 179.9252 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.2499 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.0942 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.5811 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) -179.9337 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.0872 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.0994 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9216 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0367 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9186 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6443 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2376 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.017 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.9366 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8655 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.0541 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0119 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9876 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9314 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0681 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.047 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) -179.9743 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9535 -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 2.175960 5.357288 7.775221 2 9 0 0.039405 7.367733 1.070632 3 9 0 2.829272 10.167661 4.825037 4 8 0 2.569316 5.935558 5.052300 5 1 0 1.619742 5.752633 5.048034 6 7 0 4.945932 6.168571 1.651673 7 7 0 4.798790 8.215012 2.635925 8 7 0 4.641411 7.222429 3.554947 9 7 0 1.773143 7.738234 8.786738 10 7 0 0.082699 9.097375 16.079639 11 6 0 4.981366 7.522587 1.521113 12 6 0 4.720373 6.019793 2.946240 13 6 0 4.279763 7.531728 4.917313 14 6 0 2.760206 7.335115 5.157145 15 6 0 1.972728 8.099986 4.047958 16 6 0 1.291156 7.382840 3.062873 17 6 0 0.697460 8.074008 2.015477 18 6 0 0.724654 9.467920 1.939756 19 6 0 1.427005 10.159638 2.905721 20 6 0 2.046299 9.487051 3.925076 21 6 0 2.370741 7.854589 6.483764 22 6 0 2.086706 7.135439 7.626892 23 6 0 1.806373 5.512884 9.416121 24 6 0 1.626387 6.854086 9.786585 25 6 0 1.295658 7.315178 11.137539 26 6 0 1.202046 6.420518 12.213954 27 6 0 0.890006 6.872949 13.484833 28 6 0 0.665100 8.241127 13.701847 29 6 0 0.757445 9.145120 12.631452 30 6 0 1.070084 8.681430 11.365650 31 6 0 0.345096 8.711459 15.007977 32 1 0 5.156253 8.019073 0.576460 33 1 0 4.611183 5.090758 3.486425 34 1 0 1.257476 6.300169 3.066621 35 1 0 0.163144 9.958258 1.145703 36 1 0 2.317800 8.932536 6.595339 37 1 0 1.725756 4.634262 10.041732 38 1 0 1.378350 5.360113 12.066347 39 1 0 0.820462 6.176377 14.312936 40 1 0 0.583393 10.202042 12.801720 41 1 0 1.144028 9.372112 10.532927 42 1 0 4.565397 8.563793 5.111502 43 1 0 4.819434 6.868569 5.597860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318352 0.000000 3 F 5.680677 5.451469 0.000000 4 O 2.811302 4.930037 4.246166 0.000000 5 H 2.811267 4.574467 4.583139 0.967042 0.000000 6 N 6.769695 5.084252 5.526591 4.155342 4.771983 7 N 6.438803 5.081317 3.533277 4.000667 4.689129 8 N 5.231434 5.231769 3.683934 2.862112 3.676968 9 N 2.618078 7.917160 4.765774 4.222506 4.236042 10 N 9.345232 15.108402 11.634227 11.738081 11.629536 11 C 7.188372 4.964866 4.748035 4.561352 5.183862 12 C 5.498364 5.219800 4.930613 3.011583 3.755373 13 C 4.161948 5.727521 3.010080 2.343419 3.202808 14 C 3.332786 4.909523 2.852785 1.416401 1.953667 15 C 4.632082 3.624694 2.369134 2.459547 2.575814 16 C 5.204994 2.352899 3.636791 2.772389 2.589673 17 C 6.537673 1.350776 4.101418 4.159219 3.928840 18 C 7.283971 2.373969 3.639217 5.056510 4.926047 19 C 6.880082 3.617696 2.377013 4.873965 4.903911 20 C 5.647598 4.082522 1.373392 3.762616 3.922864 21 C 2.818211 5.913896 2.883042 2.402332 2.653967 22 C 1.786558 6.872405 4.194779 2.881172 2.963227 23 C 1.689189 8.729825 6.617502 4.450131 4.378641 24 C 2.566714 8.874130 6.086351 4.913884 4.864885 25 C 3.989167 10.145125 7.094809 6.368334 6.295129 26 C 4.667047 11.243780 8.443047 7.307113 7.209088 27 C 6.045708 12.453141 9.466148 8.649069 8.542084 28 C 6.761962 12.676826 9.337716 9.151849 9.054966 29 C 6.320035 11.718671 8.141141 8.427793 8.352290 30 C 5.016380 10.429550 6.934209 7.045984 6.985145 31 C 8.180177 14.005308 10.582246 10.572052 10.468039 32 H 8.233432 5.181756 5.299215 5.573727 6.135034 33 H 4.939141 5.649941 5.544550 2.708297 3.438811 34 H 4.889126 2.570479 4.529907 2.407653 2.087350 35 H 8.316902 2.594565 4.548581 6.101908 5.919219 36 H 3.767578 6.177547 2.218357 3.380253 3.604612 37 H 2.421265 9.528708 7.684410 5.224882 5.118497 38 H 4.364625 11.257400 8.812166 7.137673 7.033424 39 H 6.726812 13.318709 10.487416 9.427399 9.308964 40 H 7.160560 12.080881 8.286896 9.066438 8.999495 41 H 4.978820 9.735131 6.004412 6.624094 6.588702 42 H 4.804839 6.184157 2.380879 3.300828 4.072289 43 H 3.743370 6.602548 3.929632 2.496232 3.433023 6 7 8 9 10 6 N 0.000000 7 N 2.275594 0.000000 8 N 2.196771 1.361834 0.000000 9 N 7.964897 6.871270 5.988710 0.000000 10 N 15.504681 14.274225 13.459761 7.608631 0.000000 11 C 1.360757 1.324989 2.083782 7.945345 15.441100 12 C 1.322466 2.218430 1.350220 6.763920 14.264140 13 C 3.600887 2.437416 1.443086 4.615001 12.027639 14 C 4.292617 3.359552 2.473594 3.782954 11.383122 15 C 4.279310 3.161281 2.852199 4.756756 12.219997 16 C 4.101625 3.630192 3.389997 5.755106 13.184695 17 C 4.670392 4.150391 4.318554 6.864387 14.114738 18 C 5.365435 4.318914 4.795004 7.139489 14.159297 19 C 5.466635 3.901704 4.402397 6.369409 13.284866 20 C 4.958684 3.294874 3.464118 5.173851 12.318318 21 C 5.729169 4.564120 3.759460 2.382089 9.942860 22 C 6.694271 5.781923 4.807788 1.344219 8.905850 23 C 8.400799 7.888416 6.731519 2.312879 7.760290 24 C 8.812838 7.940289 6.932486 1.342739 6.856956 25 C 10.228434 9.238997 8.288448 2.435823 5.391831 26 C 11.209012 10.387272 9.351508 3.715957 4.833427 27 C 12.528782 11.609416 10.620632 4.858060 3.511813 28 C 12.954834 11.812819 10.945701 5.063493 2.593501 29 C 12.122657 10.821650 10.058075 4.218151 3.513909 30 C 10.756302 9.504151 8.711495 2.834555 4.834214 31 C 14.353566 13.158629 12.322639 6.456803 1.168863 32 H 2.150506 2.099421 3.125874 8.884423 16.347851 33 H 2.154079 3.243380 2.132986 6.569392 13.969580 34 H 3.952734 4.048831 3.541193 5.920615 13.362002 35 H 6.123136 5.171932 5.774435 8.118252 14.958945 36 H 6.243911 4.727273 4.191374 2.554455 9.745501 37 H 9.116838 8.781303 7.568225 3.348417 7.686048 38 H 11.038418 10.429895 9.303747 4.070277 5.634922 39 H 13.316424 12.503428 11.464214 5.821157 3.492530 40 H 12.634248 11.183079 10.528458 4.858595 3.495101 41 H 10.178106 8.778315 8.095989 2.472756 5.654017 42 H 4.225200 2.510896 2.056186 4.688879 11.860831 43 H 4.009788 3.253674 2.080962 4.495013 11.716310 11 12 13 14 15 11 C 0.000000 12 C 2.087461 0.000000 13 C 3.467926 2.522938 0.000000 14 C 4.264907 3.234258 1.550880 0.000000 15 C 3.971177 3.618085 2.530041 1.560591 0.000000 16 C 4.001775 3.692022 3.520354 2.558586 1.396149 17 C 4.347449 4.611935 4.641941 3.830269 2.399575 18 C 4.698849 5.372929 5.025285 4.363934 2.805967 19 C 4.637312 5.290201 4.369284 3.850229 2.417578 20 C 4.272327 4.486721 3.129886 2.580404 1.394439 21 C 5.617250 4.626156 2.490456 1.476975 2.480279 22 C 6.768271 5.485378 3.508328 2.567708 3.708384 23 C 8.743606 7.113910 5.516580 4.729609 5.961371 24 C 8.945435 7.553748 5.586538 4.790475 5.882521 25 C 10.300637 8.972406 6.902390 6.157143 7.164950 26 C 11.394502 9.921176 7.996756 7.284429 8.372458 27 C 12.660643 11.245512 9.237253 8.547610 9.577709 28 C 12.942826 11.707375 9.525601 8.844335 9.743068 29 C 11.996406 10.921346 8.632363 7.946851 8.731871 30 C 10.656264 9.554862 7.294169 6.573782 7.396043 31 C 14.310972 13.110058 10.894717 10.235525 11.097076 32 H 1.081412 3.130969 4.455193 5.214548 4.710911 33 H 3.148536 1.080198 2.848792 3.354781 4.041314 34 H 4.213106 3.476314 3.751802 2.774816 2.171163 35 H 5.411902 6.286634 6.087663 5.451356 3.892410 36 H 5.901721 5.250938 2.937232 2.194511 2.702104 37 H 9.567778 7.825179 6.417003 5.676608 6.928027 38 H 11.351651 9.735535 8.015160 7.317597 8.494395 39 H 13.518733 12.018136 10.103537 9.430471 10.507034 40 H 12.400555 11.477644 9.108107 8.449694 9.109185 41 H 9.967884 9.032503 6.689916 5.971635 6.660321 42 H 3.761388 3.344296 1.088327 2.184135 2.840453 43 H 4.132050 2.785915 1.092780 2.156922 3.467322 16 17 18 19 20 16 C 0.000000 17 C 1.388245 0.000000 18 C 2.435134 1.396232 0.000000 19 C 2.784557 2.382147 1.380167 0.000000 20 C 2.396109 2.731780 2.385080 1.369300 0.000000 21 C 3.618086 4.776358 5.095140 4.359619 3.052389 22 C 4.639437 5.856525 6.295965 5.645391 4.385790 23 C 6.642736 7.909398 8.526926 8.007594 6.782562 24 C 6.752797 7.920936 8.319734 7.636276 6.439419 25 C 8.074951 9.173095 9.463591 8.710398 7.569684 26 C 9.201972 10.343963 10.727242 10.033685 8.878169 27 C 10.442134 11.533678 11.834273 11.090911 9.977951 28 C 10.691883 11.687609 11.826045 10.991702 9.952150 29 C 9.744136 10.670042 10.696618 9.801398 8.807897 30 C 8.406624 9.377288 9.464955 8.595516 7.547461 31 C 12.055943 13.012899 13.095598 12.236517 11.239499 32 H 4.639614 4.685577 4.857655 4.890273 4.800000 33 H 4.056552 5.136214 6.054489 6.014129 5.108662 34 H 1.083201 2.136591 3.404169 3.866539 3.393435 35 H 3.403047 2.142989 1.089149 2.176135 3.390166 36 H 3.991726 4.933326 4.949667 3.989057 2.740712 37 H 7.513190 8.792610 9.487279 9.030043 7.814460 38 H 9.228302 10.433063 10.947568 10.341899 9.151943 39 H 11.324355 12.443617 12.803867 12.097885 10.971366 40 H 10.163365 10.994752 10.887661 9.931983 9.024751 41 H 7.731789 8.627366 8.603932 7.672975 6.670158 42 H 4.038835 4.978574 5.062482 4.154719 2.933575 43 H 4.374858 5.592604 6.074996 5.439423 4.164725 21 22 23 24 25 21 C 0.000000 22 C 1.380071 0.000000 23 C 3.794840 2.431586 0.000000 24 C 3.530396 2.226056 1.403019 0.000000 25 C 4.806703 3.603152 2.544086 1.465286 0.000000 26 C 6.021419 4.725979 3.002812 2.502033 1.402800 27 C 7.222961 5.984686 4.386790 3.770896 2.422790 28 C 7.426933 6.336291 5.207040 4.263476 2.798332 29 C 6.485542 5.554401 4.963038 3.754619 2.422837 30 C 5.119393 4.171561 3.792423 2.478328 1.403412 31 C 8.803390 7.745803 6.605685 5.688100 4.222968 32 H 6.533175 7.740253 9.779687 9.931946 11.266590 33 H 4.652137 5.262810 6.573160 7.190991 8.630196 34 H 3.915667 4.709711 6.421625 6.752839 8.134582 35 H 6.147667 7.326269 9.532123 9.297409 10.397368 36 H 1.084999 2.084962 4.462330 3.870666 4.928712 37 H 4.842070 3.495371 1.081602 2.236647 2.927983 38 H 6.194552 4.833457 2.688910 2.736931 2.166056 39 H 8.155715 6.872143 5.038952 4.647221 3.406732 40 H 6.972928 6.200230 5.911529 4.624683 3.407464 41 H 4.494822 3.786343 4.071806 2.670235 2.149308 42 H 2.683764 3.809369 5.953991 5.780768 6.968741 43 H 2.784449 3.414087 5.049310 5.266989 6.580615 26 27 28 29 30 26 C 0.000000 27 C 1.384628 0.000000 28 C 2.411794 1.403421 0.000000 29 C 2.792030 2.430760 1.404093 0.000000 30 C 2.418421 2.791769 2.411575 1.383837 0.000000 31 C 3.713400 2.448880 1.424637 2.450707 3.713900 32 H 12.394451 13.643334 13.874276 12.881783 11.556043 33 H 9.463627 10.816262 11.395228 10.720105 9.354918 34 H 9.148293 10.440415 10.827108 9.991485 8.635937 35 H 11.666238 12.739765 12.682951 11.529823 10.339253 36 H 6.254916 7.331141 7.328841 6.238153 4.937177 37 H 2.860687 4.191079 5.246990 5.290757 4.308391 38 H 1.085048 2.130553 3.388780 3.877002 3.408394 39 H 2.147309 1.084344 2.158880 3.412447 3.876093 40 H 3.876613 3.412260 2.159188 1.084606 2.147423 41 H 3.397223 3.876093 3.398610 2.145874 1.084406 42 H 8.145587 9.299469 9.439833 8.449147 7.165572 43 H 7.553737 8.811627 9.209615 8.435274 7.114175 31 32 33 34 35 31 C 0.000000 32 H 15.228109 0.000000 33 H 12.808401 4.164136 0.000000 34 H 12.216495 4.935180 3.589744 0.000000 35 H 13.919420 5.386614 6.996898 4.274237 0.000000 36 H 8.643663 6.717004 5.448322 4.528300 5.949217 37 H 6.572165 10.621517 7.176777 7.186564 10.484561 38 H 4.577371 12.383865 9.172721 9.049496 11.911344 39 H 2.671273 14.521893 11.522216 11.255484 13.715346 40 H 2.673236 13.233798 11.363232 10.509575 11.666139 41 H 4.593563 10.819423 8.944515 8.074369 9.456516 42 H 10.759784 4.605696 3.834703 4.499764 6.087029 43 H 10.581410 5.162516 2.768057 4.406563 7.144853 36 37 38 39 40 36 H 0.000000 37 H 5.541056 0.000000 38 H 6.601265 2.178673 0.000000 39 H 8.330650 4.630427 2.454524 0.000000 40 H 6.568027 6.318442 4.961553 4.306502 0.000000 41 H 4.132260 4.798635 4.301444 4.960432 2.480024 42 H 2.718351 6.914618 8.294016 10.217176 8.813607 43 H 3.393095 5.857556 7.480495 9.613711 8.997316 41 42 43 41 H 0.000000 42 H 6.461501 0.000000 43 H 6.643134 1.781815 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): 0.3450231 0.0570252 0.0542936 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.60626 -24.52939 -24.52617 -19.02736 -14.28594 Alpha occ. eigenvalues -- -14.22065 -14.21950 -14.20164 -14.18977 -10.17496 Alpha occ. eigenvalues -- -10.15785 -10.15116 -10.14381 -10.13921 -10.13220 Alpha occ. eigenvalues -- -10.13152 -10.12816 -10.12096 -10.11770 -10.11723 Alpha occ. eigenvalues -- -10.11230 -10.10795 -10.09896 -10.09825 -10.09757 Alpha occ. eigenvalues -- -10.09408 -10.08935 -10.07884 -10.07430 -10.05475 Alpha occ. eigenvalues -- -7.95933 -5.87066 -5.86651 -5.86316 -1.20186 Alpha occ. eigenvalues -- -1.19359 -1.05137 -1.04100 -0.95904 -0.88071 Alpha occ. eigenvalues -- -0.87751 -0.85103 -0.83721 -0.81716 -0.79990 Alpha occ. eigenvalues -- -0.79792 -0.77365 -0.74152 -0.74027 -0.71605 Alpha occ. eigenvalues -- -0.70874 -0.68464 -0.63883 -0.62592 -0.60030 Alpha occ. eigenvalues -- -0.59715 -0.58286 -0.57685 -0.56721 -0.55821 Alpha occ. eigenvalues -- -0.54458 -0.53243 -0.51459 -0.50961 -0.49882 Alpha occ. eigenvalues -- -0.49138 -0.47853 -0.46705 -0.46149 -0.45825 Alpha occ. eigenvalues -- -0.44482 -0.43476 -0.42591 -0.42464 -0.41945 Alpha occ. eigenvalues -- -0.41705 -0.40834 -0.40649 -0.40160 -0.39634 Alpha occ. eigenvalues -- -0.39088 -0.39003 -0.38540 -0.38171 -0.37944 Alpha occ. eigenvalues -- -0.37227 -0.35542 -0.35129 -0.33988 -0.33854 Alpha occ. eigenvalues -- -0.33612 -0.33521 -0.32520 -0.31829 -0.31253 Alpha occ. eigenvalues -- -0.30583 -0.29930 -0.29417 -0.28406 -0.27538 Alpha occ. eigenvalues -- -0.27268 -0.25890 -0.25375 -0.24978 -0.24016 Alpha occ. eigenvalues -- -0.23775 -0.21397 -0.17864 Alpha virt. eigenvalues -- -0.16820 -0.09763 -0.05207 -0.04184 -0.03079 Alpha virt. eigenvalues -- -0.02464 -0.01491 -0.01336 -0.00241 0.00533 Alpha virt. eigenvalues -- 0.01768 0.04854 0.06882 0.07167 0.08323 Alpha virt. eigenvalues -- 0.08879 0.10277 0.10645 0.10868 0.11836 Alpha virt. eigenvalues -- 0.12981 0.13238 0.13393 0.13649 0.14182 Alpha virt. eigenvalues -- 0.14899 0.15520 0.15757 0.16564 0.16781 Alpha virt. eigenvalues -- 0.17844 0.18310 0.19142 0.19627 0.20398 Alpha virt. eigenvalues -- 0.21238 0.21686 0.23058 0.23750 0.23979 Alpha virt. eigenvalues -- 0.25191 0.27283 0.27635 0.28152 0.28353 Alpha virt. eigenvalues -- 0.30678 0.31227 0.32349 0.33631 0.34370 Alpha virt. eigenvalues -- 0.35260 0.36485 0.36804 0.37839 0.38634 Alpha virt. eigenvalues -- 0.39020 0.39951 0.42749 0.44150 0.44992 Alpha virt. eigenvalues -- 0.46040 0.47179 0.47683 0.48539 0.48876 Alpha virt. eigenvalues -- 0.49283 0.50359 0.51026 0.51850 0.52050 Alpha virt. eigenvalues -- 0.52706 0.53190 0.53252 0.53611 0.54242 Alpha virt. eigenvalues -- 0.54647 0.55081 0.55531 0.56514 0.56630 Alpha virt. eigenvalues -- 0.57275 0.57706 0.57858 0.58368 0.58937 Alpha virt. eigenvalues -- 0.59349 0.59589 0.60097 0.60586 0.61095 Alpha virt. eigenvalues -- 0.62162 0.62605 0.63213 0.63945 0.64290 Alpha virt. eigenvalues -- 0.64625 0.64722 0.65354 0.65545 0.65863 Alpha virt. eigenvalues -- 0.68996 0.69059 0.69322 0.69662 0.70854 Alpha virt. eigenvalues -- 0.70999 0.71306 0.72310 0.73330 0.74179 Alpha virt. eigenvalues -- 0.74531 0.75074 0.75504 0.75957 0.76458 Alpha virt. eigenvalues -- 0.76908 0.77409 0.77786 0.77967 0.79188 Alpha virt. eigenvalues -- 0.80000 0.80629 0.81108 0.81463 0.82239 Alpha virt. eigenvalues -- 0.82690 0.82808 0.83733 0.84158 0.84546 Alpha virt. eigenvalues -- 0.85027 0.85740 0.86312 0.86581 0.86893 Alpha virt. eigenvalues -- 0.87718 0.88659 0.89139 0.89725 0.90922 Alpha virt. eigenvalues -- 0.91255 0.91738 0.92663 0.93953 0.95342 Alpha virt. eigenvalues -- 0.96777 0.97083 0.98377 0.99032 1.00607 Alpha virt. eigenvalues -- 1.01065 1.01987 1.03397 1.04551 1.05817 Alpha virt. eigenvalues -- 1.06883 1.08427 1.09792 1.10230 1.12205 Alpha virt. eigenvalues -- 1.12903 1.14323 1.15208 1.16033 1.16902 Alpha virt. eigenvalues -- 1.18367 1.19430 1.19582 1.20607 1.21274 Alpha virt. eigenvalues -- 1.21695 1.22810 1.23312 1.24175 1.25821 Alpha virt. eigenvalues -- 1.26915 1.27266 1.27746 1.28299 1.29632 Alpha virt. eigenvalues -- 1.30091 1.31758 1.32568 1.32872 1.33013 Alpha virt. eigenvalues -- 1.33263 1.33646 1.35463 1.35655 1.36115 Alpha virt. eigenvalues -- 1.36633 1.37687 1.38866 1.39570 1.39992 Alpha virt. eigenvalues -- 1.40875 1.43234 1.43899 1.44657 1.45251 Alpha virt. eigenvalues -- 1.46703 1.46953 1.47544 1.48839 1.49569 Alpha virt. eigenvalues -- 1.50376 1.51440 1.53148 1.53589 1.55642 Alpha virt. eigenvalues -- 1.56564 1.58093 1.60841 1.61491 1.63526 Alpha virt. eigenvalues -- 1.65652 1.66989 1.67873 1.68131 1.71177 Alpha virt. eigenvalues -- 1.71575 1.72448 1.73998 1.74637 1.74864 Alpha virt. eigenvalues -- 1.75584 1.76816 1.77542 1.78228 1.79053 Alpha virt. eigenvalues -- 1.79490 1.80871 1.81515 1.82345 1.83035 Alpha virt. eigenvalues -- 1.83504 1.85457 1.85599 1.85819 1.86735 Alpha virt. eigenvalues -- 1.87582 1.87944 1.89255 1.90290 1.90686 Alpha virt. eigenvalues -- 1.91205 1.91335 1.91808 1.93118 1.93814 Alpha virt. eigenvalues -- 1.94916 1.95807 1.96103 1.96520 1.96996 Alpha virt. eigenvalues -- 1.99211 1.99393 2.00667 2.01181 2.01742 Alpha virt. eigenvalues -- 2.03047 2.04338 2.05178 2.05201 2.06483 Alpha virt. eigenvalues -- 2.07089 2.07385 2.09033 2.10027 2.10656 Alpha virt. eigenvalues -- 2.11598 2.13157 2.13567 2.15235 2.16262 Alpha virt. eigenvalues -- 2.17662 2.19700 2.21874 2.23111 2.23667 Alpha virt. eigenvalues -- 2.24162 2.25664 2.25838 2.27569 2.28232 Alpha virt. eigenvalues -- 2.28807 2.30034 2.30494 2.31222 2.31762 Alpha virt. eigenvalues -- 2.32397 2.33219 2.35141 2.36507 2.37607 Alpha virt. eigenvalues -- 2.38035 2.39177 2.40124 2.40407 2.40884 Alpha virt. eigenvalues -- 2.41743 2.44367 2.45139 2.45686 2.46807 Alpha virt. eigenvalues -- 2.47794 2.48213 2.48961 2.49469 2.51237 Alpha virt. eigenvalues -- 2.51845 2.52913 2.53637 2.54191 2.55198 Alpha virt. eigenvalues -- 2.56416 2.57618 2.57866 2.61171 2.61445 Alpha virt. eigenvalues -- 2.61668 2.62819 2.63223 2.64090 2.64682 Alpha virt. eigenvalues -- 2.65355 2.65920 2.66129 2.67889 2.68331 Alpha virt. eigenvalues -- 2.69338 2.69636 2.71407 2.72808 2.73453 Alpha virt. eigenvalues -- 2.74246 2.77097 2.78584 2.80289 2.81118 Alpha virt. eigenvalues -- 2.83077 2.83332 2.85046 2.85630 2.86626 Alpha virt. eigenvalues -- 2.88100 2.91014 2.92497 2.93854 2.96770 Alpha virt. eigenvalues -- 2.97933 2.99809 3.01487 3.02687 3.07370 Alpha virt. eigenvalues -- 3.10206 3.10678 3.11562 3.12407 3.16978 Alpha virt. eigenvalues -- 3.18962 3.21214 3.22108 3.24411 3.26580 Alpha virt. eigenvalues -- 3.30377 3.30738 3.35437 3.37942 3.40344 Alpha virt. eigenvalues -- 3.45036 3.45244 3.45992 3.47739 3.48714 Alpha virt. eigenvalues -- 3.49176 3.54097 3.55208 3.57072 3.70925 Alpha virt. eigenvalues -- 3.85673 3.89228 4.01441 4.11794 4.12852 Alpha virt. eigenvalues -- 4.13741 4.17055 4.18687 4.20342 4.22398 Alpha virt. eigenvalues -- 4.23138 4.25848 4.26667 4.30200 4.32654 Alpha virt. eigenvalues -- 4.36605 4.39786 4.42098 4.46241 4.49831 Alpha virt. eigenvalues -- 4.50678 4.51181 4.55565 4.61168 4.71111 Alpha virt. eigenvalues -- 4.73616 4.78727 4.87422 4.99461 5.25549 Alpha virt. eigenvalues -- 5.53441 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.272011 -0.000000 -0.000004 0.018403 -0.003637 0.000000 2 F -0.000000 9.160043 0.000000 0.000000 0.000001 0.000000 3 F -0.000004 0.000000 9.191153 0.000010 0.000002 -0.000000 4 O 0.018403 0.000000 0.000010 8.254602 0.287121 -0.000067 5 H -0.003637 0.000001 0.000002 0.287121 0.369065 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000067 0.000004 6.796587 7 N 0.000000 0.000000 -0.000061 0.000113 -0.000001 -0.069348 8 N -0.000033 -0.000000 -0.000417 -0.000798 -0.000182 -0.082211 9 N -0.069339 -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 0.443207 12 C 0.000008 -0.000000 -0.000011 0.003175 -0.000262 0.499768 13 C -0.000358 0.000000 -0.001466 -0.068498 0.007869 0.005591 14 C -0.001077 -0.000022 -0.002653 0.184683 -0.017567 -0.000030 15 C 0.000634 0.003912 -0.055010 -0.036627 -0.005090 -0.000084 16 C 0.000007 -0.036458 0.002217 -0.001912 0.001862 -0.000372 17 C -0.000004 0.245123 0.000105 0.000907 0.000041 -0.000042 18 C 0.000000 -0.039208 0.002025 -0.000004 -0.000024 -0.000001 19 C -0.000001 0.003962 -0.036587 -0.000096 0.000018 0.000004 20 C -0.000043 0.000035 0.221975 0.002176 0.000245 0.000021 21 C -0.070406 0.000000 -0.001293 -0.050974 -0.004369 -0.000001 22 C 0.245676 0.000000 0.000807 -0.006693 0.001219 0.000000 23 C 0.302667 0.000000 0.000000 0.000571 -0.000113 0.000000 24 C -0.074256 0.000000 -0.000000 0.000022 -0.000001 -0.000000 25 C 0.001577 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000131 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 -0.039338 33 H 0.000031 0.000000 0.000000 0.003142 -0.000116 -0.027337 34 H -0.000004 -0.001150 -0.000018 0.008622 -0.001436 0.000044 35 H -0.000000 -0.000062 -0.000013 -0.000000 0.000000 0.000000 36 H 0.003974 -0.000000 0.015045 0.002599 0.000016 -0.000000 37 H -0.028183 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 0.000061 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000006 -0.000000 0.009801 0.002713 -0.000182 -0.000177 43 H 0.000666 -0.000000 0.000139 -0.001501 -0.000191 0.000078 7 8 9 10 11 12 1 S 0.000000 -0.000033 -0.069339 -0.000000 -0.000000 0.000008 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000003 -0.000000 3 F -0.000061 -0.000417 -0.000005 0.000000 0.000011 -0.000011 4 O 0.000113 -0.000798 0.000212 0.000000 0.000001 0.003175 5 H -0.000001 -0.000182 -0.000000 0.000000 0.000002 -0.000262 6 N -0.069348 -0.082211 -0.000000 0.000000 0.443207 0.499768 7 N 6.831573 0.268716 -0.000000 0.000000 0.458749 -0.103134 8 N 0.268716 6.758593 0.000000 0.000000 -0.118548 0.373281 9 N -0.000000 0.000000 6.968580 -0.000000 0.000000 0.000000 10 N 0.000000 0.000000 -0.000000 6.738533 0.000000 0.000000 11 C 0.458749 -0.118548 0.000000 0.000000 4.736307 -0.128482 12 C -0.103134 0.373281 0.000000 0.000000 -0.128482 4.730905 13 C -0.046759 0.224279 -0.000015 -0.000000 0.008960 -0.038942 14 C -0.001712 -0.043321 0.002290 -0.000000 -0.000056 -0.002353 15 C 0.000013 -0.011442 -0.000066 -0.000000 0.000285 0.000237 16 C -0.001054 0.003724 0.000000 0.000000 0.000174 0.002040 17 C 0.000194 -0.000208 -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 -0.000297 -0.000000 0.000000 0.000007 -0.000027 20 C 0.002877 -0.001439 -0.000010 0.000000 -0.000045 0.000003 21 C -0.000111 0.004411 -0.049432 0.000000 -0.000003 0.000267 22 C -0.000001 0.000004 0.365076 0.000000 -0.000000 -0.000002 23 C -0.000000 -0.000000 -0.113216 -0.000000 0.000000 -0.000000 24 C -0.000000 -0.000000 0.456816 -0.000000 -0.000000 0.000000 25 C -0.000000 0.000000 -0.061823 0.000009 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.004390 -0.000097 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000125 0.000282 0.000000 0.000000 28 C -0.000000 -0.000000 0.000002 -0.091458 -0.000000 0.000000 29 C -0.000000 0.000000 0.000529 0.000337 0.000000 -0.000000 30 C 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4.907205 0.497521 30 C 0.504353 -0.060113 -0.043180 -0.044388 0.497521 4.974624 31 C 0.000643 0.004662 -0.039553 0.270421 -0.039908 0.004229 32 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000009 0.000000 -0.000000 0.000000 0.000000 -0.000003 37 H -0.003284 0.001469 0.000081 -0.000000 0.000000 -0.000162 38 H -0.034725 0.371992 -0.025508 0.002356 0.000537 0.003589 39 H 0.001437 -0.024007 0.376346 -0.035523 0.003116 0.000491 40 H 0.001542 0.000416 0.003220 -0.036187 0.376716 -0.024069 41 H -0.036065 0.003506 0.000465 0.002459 -0.029870 0.376387 42 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 43 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 0.000031 -0.000004 -0.000000 0.003974 2 F 0.000000 -0.000000 0.000000 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-0.000011 19 C -0.000000 0.000002 0.000000 0.000041 -0.026774 0.000138 20 C 0.000000 0.000001 -0.000005 0.002598 0.001883 -0.000204 21 C -0.000000 -0.000000 0.000030 0.000397 0.000001 0.357445 22 C -0.000000 -0.000000 -0.000000 -0.000013 -0.000000 -0.029868 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000051 24 C -0.000008 0.000000 0.000000 -0.000000 0.000000 0.000348 25 C 0.000643 -0.000000 -0.000000 -0.000000 0.000000 -0.000009 26 C 0.004662 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.039553 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.270421 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.039908 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004229 -0.000000 -0.000000 0.000000 -0.000000 -0.000003 31 C 4.649104 0.000000 -0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.496185 -0.000093 0.000000 0.000000 0.000000 33 H -0.000000 -0.000093 0.461151 0.000039 0.000000 -0.000001 34 H -0.000000 0.000000 0.000039 0.527213 -0.000145 -0.000022 35 H 0.000000 0.000000 0.000000 -0.000145 0.535470 0.000000 36 H 0.000000 0.000000 -0.000001 -0.000022 0.000000 0.473302 37 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000001 38 H -0.000169 -0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.003418 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.003583 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000148 -0.000000 -0.000000 0.000000 -0.000000 0.000058 42 H 0.000000 -0.000019 -0.000097 -0.000004 -0.000000 -0.000054 43 H 0.000000 0.000005 0.000524 -0.000009 -0.000000 0.000125 37 38 39 40 41 42 1 S -0.028183 0.000020 -0.000000 -0.000000 0.000061 -0.000006 2 F 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.009801 4 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.002713 5 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000182 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000177 7 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.003268 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.030609 9 N 0.003390 -0.000006 0.000001 -0.000004 0.013111 0.000002 10 N 0.000000 -0.000000 0.000707 0.000696 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000118 12 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.003517 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.383003 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.031089 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.005578 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000067 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 -0.000008 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000079 20 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000470 21 C -0.000075 0.000000 0.000000 -0.000000 -0.000019 -0.001464 22 C 0.002859 -0.000001 -0.000000 0.000000 -0.000255 0.000278 23 C 0.363381 0.003569 0.000003 0.000002 0.000475 0.000000 24 C -0.008804 -0.008003 -0.000144 -0.000129 -0.008775 0.000000 25 C -0.003284 -0.034725 0.001437 0.001542 -0.036065 0.000000 26 C 0.001469 0.371992 -0.024007 0.000416 0.003506 0.000000 27 C 0.000081 -0.025508 0.376346 0.003220 0.000465 -0.000000 28 C -0.000000 0.002356 -0.035523 -0.036187 0.002459 0.000000 29 C 0.000000 0.000537 0.003116 0.376716 -0.029870 -0.000000 30 C -0.000162 0.003589 0.000491 -0.024069 0.376387 0.000000 31 C 0.000000 -0.000169 -0.003418 -0.003583 -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 -0.000097 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 0.000058 -0.000054 37 H 0.433508 0.000606 0.000001 0.000000 -0.000005 0.000000 38 H 0.000606 0.522457 -0.003613 0.000016 -0.000137 0.000000 39 H 0.000001 -0.003613 0.492342 -0.000131 0.000016 0.000000 40 H 0.000000 0.000016 -0.000131 0.493827 -0.003439 0.000000 41 H -0.000005 -0.000137 0.000016 -0.003439 0.502090 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.490962 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018255 43 1 S 0.000666 2 F -0.000000 3 F 0.000139 4 O -0.001501 5 H -0.000191 6 N 0.000078 7 N 0.002464 8 N -0.035614 9 N -0.000021 10 N 0.000000 11 C -0.000242 12 C -0.001471 13 C 0.390587 14 C -0.038995 15 C 0.005314 16 C 0.000021 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000031 21 C -0.002816 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 0.000524 34 H -0.000009 35 H -0.000000 36 H 0.000125 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018255 43 H 0.505112 Mulliken charges: 1 1 S 0.401370 2 F -0.336173 3 F -0.345754 4 O -0.601902 5 H 0.365705 6 N -0.526296 7 N -0.302472 8 N -0.272896 9 N -0.512460 10 N -0.527167 11 C 0.189241 12 C 0.264325 13 C -0.083661 14 C 0.234568 15 C -0.012886 16 C -0.248593 17 C 0.412710 18 C -0.249195 19 C -0.196314 20 C 0.352743 21 C -0.119314 22 C 0.076760 23 C -0.376263 24 C 0.319058 25 C 0.065848 26 C -0.158935 27 C -0.137022 28 C 0.063139 29 C -0.131245 30 C -0.145921 31 C 0.279476 32 H 0.174010 33 H 0.201823 34 H 0.161510 35 H 0.161294 36 H 0.208624 37 H 0.235219 38 H 0.167021 39 H 0.192375 40 H 0.191107 41 H 0.180086 42 H 0.193488 43 H 0.192969 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.401370 2 F -0.336173 3 F -0.345754 4 O -0.236197 6 N -0.526296 7 N -0.302472 8 N -0.272896 9 N -0.512460 10 N -0.527167 11 C 0.363251 12 C 0.466148 13 C 0.302796 14 C 0.234568 15 C -0.012886 16 C -0.087084 17 C 0.412710 18 C -0.087901 19 C -0.196314 20 C 0.352743 21 C 0.089310 22 C 0.076760 23 C -0.141044 24 C 0.319058 25 C 0.065848 26 C 0.008087 27 C 0.055353 28 C 0.063139 29 C 0.059862 30 C 0.034165 31 C 0.279476 Electronic spatial extent (au): = 102079.1613 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0164 Y= -9.1939 Z= 6.0841 Tot= 11.0247 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.5732 YY= -313.0035 ZZ= -189.6588 XY= -12.9865 XZ= 35.8667 YZ= -37.5458 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 45.8386 YY= -84.5916 ZZ= 38.7530 XY= -12.9865 XZ= 35.8667 YZ= -37.5458 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1150.6028 YYY= -5614.9781 ZZZ= -5336.5781 XYY= -578.1752 XXY= -1404.4604 XXZ= -1149.3207 XZZ= 40.4105 YZZ= -2365.3543 YYZ= -2040.4852 XYZ= 163.5927 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7395.9396 YYYY= -80452.1601 ZZZZ= -114836.3407 XXXY= -8431.2738 XXXZ= -5571.6125 YYYX= -10767.0003 YYYZ= -37804.1793 ZZZX= -1457.1259 ZZZY= -53104.7583 XXYY= -12429.1118 XXZZ= -12385.5295 YYZZ= -36173.6664 XXYZ= -8998.3402 YYXZ= -1348.3502 ZZXY= -384.8166 N-N= 2.809452098408D+03 E-N=-9.726462075227D+03 KE= 1.743364385398D+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=methanol)\\gaussian input\\0,1\S,2.17596048 72,5.357287606,7.7752205574\F,0.0394045491,7.3677328585,1.0706315806\F ,2.8292720574,10.1676608308,4.8250365281\O,2.5693158051,5.9355577165,5 .0523003899\H,1.6197419828,5.7526328926,5.0480340099\N,4.9459323437,6. 1685706975,1.6516725386\N,4.7987902265,8.2150123347,2.6359254342\N,4.6 414112102,7.2224287821,3.5549471833\N,1.7731434034,7.7382336642,8.7867 377486\N,0.0826989236,9.0973747632,16.079638555\C,4.9813662712,7.52258 67236,1.5211125285\C,4.7203728484,6.0197927912,2.9462399233\C,4.279763 1371,7.5317278185,4.9173132348\C,2.7602064148,7.3351149176,5.157144884 4\C,1.9727279699,8.099986083,4.0479582081\C,1.2911560493,7.3828397722, 3.0628728555\C,0.6974598394,8.0740076929,2.0154774293\C,0.7246538549,9 .4679200133,1.9397558241\C,1.4270053085,10.1596379408,2.9057208388\C,2 .0462991316,9.4870505201,3.925075857\C,2.3707412396,7.8545889894,6.483 7640383\C,2.0867059446,7.1354389062,7.6268920972\C,1.8063734561,5.5128 835474,9.4161210112\C,1.6263865019,6.8540859378,9.78658467\C,1.2956583 497,7.3151777082,11.1375389942\C,1.2020456108,6.4205178371,12.21395410 31\C,0.8900055062,6.8729485651,13.4848331111\C,0.6650998174,8.24112688 81,13.7018466354\C,0.7574452046,9.1451199144,12.6314517865\C,1.0700839 196,8.6814303251,11.3656500139\C,0.3450961929,8.7114594133,15.00797693 18\H,5.1562534834,8.0190725957,0.5764600458\H,4.6111826733,5.090757892 6,3.4864250971\H,1.2574755361,6.3001693105,3.0666206326\H,0.1631444126 ,9.9582578715,1.1457025351\H,2.3178004664,8.9325362642,6.5953391217\H, 1.7257558263,4.6342623457,10.0417317421\H,1.3783499832,5.3601130346,12 .0663465117\H,0.8204621985,6.1763767003,14.3129358056\H,0.5833931725,1 0.2020424395,12.8017204719\H,1.1440278293,9.3721122447,10.5329272337\H ,4.5653969277,8.5637932394,5.1115019824\H,4.8194339329,6.86856861,5.59 78603185\\Version=ES64L-G16RevA.03\HF=-1754.6172269\RMSD=7.193e-09\RMS F=1.406e-06\Dipole=-0.0064641,-3.6171509,2.3936776\Quadrupole=34.07989 89,-62.8918129,28.8119139,-9.6551251,26.6660063,-27.9143984\PG=C01 [X( C21H13F2N5O1S1)]\\@ OLD AGE AND TREACHERY WILL ALWAYS PREVAIL OVER YOUTH AND SKILL. Job cpu time: 0 days 9 hours 32 minutes 13.1 seconds. Elapsed time: 0 days 2 hours 23 minutes 15.9 seconds. File lengths (MBytes): RWF= 269 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Fri Feb 24 20:16:08 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-23567.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.1759604872,5.357287606,7.7752205574 F,0,0.0394045491,7.3677328585,1.0706315806 F,0,2.8292720574,10.1676608308,4.8250365281 O,0,2.5693158051,5.9355577165,5.0523003899 H,0,1.6197419828,5.7526328926,5.0480340099 N,0,4.9459323437,6.1685706975,1.6516725386 N,0,4.7987902265,8.2150123347,2.6359254342 N,0,4.6414112102,7.2224287821,3.5549471833 N,0,1.7731434034,7.7382336642,8.7867377486 N,0,0.0826989236,9.0973747632,16.079638555 C,0,4.9813662712,7.5225867236,1.5211125285 C,0,4.7203728484,6.0197927912,2.9462399233 C,0,4.2797631371,7.5317278185,4.9173132348 C,0,2.7602064148,7.3351149176,5.1571448844 C,0,1.9727279699,8.099986083,4.0479582081 C,0,1.2911560493,7.3828397722,3.0628728555 C,0,0.6974598394,8.0740076929,2.0154774293 C,0,0.7246538549,9.4679200133,1.9397558241 C,0,1.4270053085,10.1596379408,2.9057208388 C,0,2.0462991316,9.4870505201,3.925075857 C,0,2.3707412396,7.8545889894,6.4837640383 C,0,2.0867059446,7.1354389062,7.6268920972 C,0,1.8063734561,5.5128835474,9.4161210112 C,0,1.6263865019,6.8540859378,9.78658467 C,0,1.2956583497,7.3151777082,11.1375389942 C,0,1.2020456108,6.4205178371,12.2139541031 C,0,0.8900055062,6.8729485651,13.4848331111 C,0,0.6650998174,8.2411268881,13.7018466354 C,0,0.7574452046,9.1451199144,12.6314517865 C,0,1.0700839196,8.6814303251,11.3656500139 C,0,0.3450961929,8.7114594133,15.0079769318 H,0,5.1562534834,8.0190725957,0.5764600458 H,0,4.6111826733,5.0907578926,3.4864250971 H,0,1.2574755361,6.3001693105,3.0666206326 H,0,0.1631444126,9.9582578715,1.1457025351 H,0,2.3178004664,8.9325362642,6.5953391217 H,0,1.7257558263,4.6342623457,10.0417317421 H,0,1.3783499832,5.3601130346,12.0663465117 H,0,0.8204621985,6.1763767003,14.3129358056 H,0,0.5833931725,10.2020424395,12.8017204719 H,0,1.1440278293,9.3721122447,10.5329272337 H,0,4.5653969277,8.5637932394,5.1115019824 H,0,4.8194339329,6.86856861,5.5978603185 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7866 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6892 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3508 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3734 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.967 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4164 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3608 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) 1.3442 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3427 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) 1.5606 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.477 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.3961 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) 1.3802 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0891 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3693 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3801 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.085 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.403 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) 88.7417 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 108.6371 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.1403 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 101.7022 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.7673 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 120.653 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.1361 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 111.8831 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.8289 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.015 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.1534 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.5535 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 127.123 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.3232 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 111.3686 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.814 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.5179 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.4739 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 108.0976 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.5574 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 104.2333 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 111.3258 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.2396 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 108.806 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 110.6511 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 109.4481 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 119.7402 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 121.5696 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 118.3283 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 119.037 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 121.7455 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 119.1397 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.4091 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.5742 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 121.9806 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 118.1841 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.617 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 123.1603 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 120.3314 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 117.7284 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 120.1481 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 122.0279 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 127.9507 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 117.0431 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 114.9918 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.7271 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.2491 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.94 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.8774 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.2224 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.8976 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.7598 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 120.2647 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 124.9745 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.4552 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.5038 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.0408 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.7266 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.5342 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.7384 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.7747 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.3647 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 119.8605 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 119.9496 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.9747 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 120.0757 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.7649 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.8125 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.4226 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.7433 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 118.9654 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.2913 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 180.0002 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 180.0096 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.8377 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 175.8735 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.3069 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.7667 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -170.8666 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -53.7342 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 69.3444 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1841 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.5879 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.6716 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.5505 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.7609 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -173.7886 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.3575 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.0583 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.953 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.2566 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 173.2157 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -6.9939 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 98.9202 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -22.4283 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -141.5685 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -72.6106 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 166.0409 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 46.9006 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 1.1469 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -175.6883 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.9296 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) 179.4152 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 68.0458 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -50.8179 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -171.0983 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -172.1693 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 68.967 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -51.3134 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -52.3056 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -171.1694 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 68.5503 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -4.8131 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -177.7905 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 109.5035 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -63.4739 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -129.4753 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 57.5473 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 11.9422 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -169.515 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -104.033 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 74.5098 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 136.071 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -45.3862 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -174.2115 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) 2.5527 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.0077 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 175.7564 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) -0.6109 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) 175.8375 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -173.6842 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 2.7642 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) -179.8914 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -2.0848 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 3.259 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -178.9344 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.7698 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 3.4171 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 3.4485 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -174.3646 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -1.6857 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 176.021 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 174.9659 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -1.3985 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 1.9539 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) 178.3789 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -176.6141 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) -0.1891 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.2783 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.9148 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -179.1302 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.5063 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -176.7819 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 3.0484 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 3.6003 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -176.5695 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) 179.9252 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.2499 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.0942 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.5811 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) -179.9337 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) 0.0872 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.0994 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.9216 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.0367 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.9186 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.6443 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.2376 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.017 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) -179.9366 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.8655 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.0541 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0119 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9876 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) 179.9314 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.0681 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.047 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) -179.9743 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.9535 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 2.175960 5.357288 7.775221 2 9 0 0.039405 7.367733 1.070632 3 9 0 2.829272 10.167661 4.825037 4 8 0 2.569316 5.935558 5.052300 5 1 0 1.619742 5.752633 5.048034 6 7 0 4.945932 6.168571 1.651673 7 7 0 4.798790 8.215012 2.635925 8 7 0 4.641411 7.222429 3.554947 9 7 0 1.773143 7.738234 8.786738 10 7 0 0.082699 9.097375 16.079639 11 6 0 4.981366 7.522587 1.521113 12 6 0 4.720373 6.019793 2.946240 13 6 0 4.279763 7.531728 4.917313 14 6 0 2.760206 7.335115 5.157145 15 6 0 1.972728 8.099986 4.047958 16 6 0 1.291156 7.382840 3.062873 17 6 0 0.697460 8.074008 2.015477 18 6 0 0.724654 9.467920 1.939756 19 6 0 1.427005 10.159638 2.905721 20 6 0 2.046299 9.487051 3.925076 21 6 0 2.370741 7.854589 6.483764 22 6 0 2.086706 7.135439 7.626892 23 6 0 1.806373 5.512884 9.416121 24 6 0 1.626387 6.854086 9.786585 25 6 0 1.295658 7.315178 11.137539 26 6 0 1.202046 6.420518 12.213954 27 6 0 0.890006 6.872949 13.484833 28 6 0 0.665100 8.241127 13.701847 29 6 0 0.757445 9.145120 12.631452 30 6 0 1.070084 8.681430 11.365650 31 6 0 0.345096 8.711459 15.007977 32 1 0 5.156253 8.019073 0.576460 33 1 0 4.611183 5.090758 3.486425 34 1 0 1.257476 6.300169 3.066621 35 1 0 0.163144 9.958258 1.145703 36 1 0 2.317800 8.932536 6.595339 37 1 0 1.725756 4.634262 10.041732 38 1 0 1.378350 5.360113 12.066347 39 1 0 0.820462 6.176377 14.312936 40 1 0 0.583393 10.202042 12.801720 41 1 0 1.144028 9.372112 10.532927 42 1 0 4.565397 8.563793 5.111502 43 1 0 4.819434 6.868569 5.597860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318352 0.000000 3 F 5.680677 5.451469 0.000000 4 O 2.811302 4.930037 4.246166 0.000000 5 H 2.811267 4.574467 4.583139 0.967042 0.000000 6 N 6.769695 5.084252 5.526591 4.155342 4.771983 7 N 6.438803 5.081317 3.533277 4.000667 4.689129 8 N 5.231434 5.231769 3.683934 2.862112 3.676968 9 N 2.618078 7.917160 4.765774 4.222506 4.236042 10 N 9.345232 15.108402 11.634227 11.738081 11.629536 11 C 7.188372 4.964866 4.748035 4.561352 5.183862 12 C 5.498364 5.219800 4.930613 3.011583 3.755373 13 C 4.161948 5.727521 3.010080 2.343419 3.202808 14 C 3.332786 4.909523 2.852785 1.416401 1.953667 15 C 4.632082 3.624694 2.369134 2.459547 2.575814 16 C 5.204994 2.352899 3.636791 2.772389 2.589673 17 C 6.537673 1.350776 4.101418 4.159219 3.928840 18 C 7.283971 2.373969 3.639217 5.056510 4.926047 19 C 6.880082 3.617696 2.377013 4.873965 4.903911 20 C 5.647598 4.082522 1.373392 3.762616 3.922864 21 C 2.818211 5.913896 2.883042 2.402332 2.653967 22 C 1.786558 6.872405 4.194779 2.881172 2.963227 23 C 1.689189 8.729825 6.617502 4.450131 4.378641 24 C 2.566714 8.874130 6.086351 4.913884 4.864885 25 C 3.989167 10.145125 7.094809 6.368334 6.295129 26 C 4.667047 11.243780 8.443047 7.307113 7.209088 27 C 6.045708 12.453141 9.466148 8.649069 8.542084 28 C 6.761962 12.676826 9.337716 9.151849 9.054966 29 C 6.320035 11.718671 8.141141 8.427793 8.352290 30 C 5.016380 10.429550 6.934209 7.045984 6.985145 31 C 8.180177 14.005308 10.582246 10.572052 10.468039 32 H 8.233432 5.181756 5.299215 5.573727 6.135034 33 H 4.939141 5.649941 5.544550 2.708297 3.438811 34 H 4.889126 2.570479 4.529907 2.407653 2.087350 35 H 8.316902 2.594565 4.548581 6.101908 5.919219 36 H 3.767578 6.177547 2.218357 3.380253 3.604612 37 H 2.421265 9.528708 7.684410 5.224882 5.118497 38 H 4.364625 11.257400 8.812166 7.137673 7.033424 39 H 6.726812 13.318709 10.487416 9.427399 9.308964 40 H 7.160560 12.080881 8.286896 9.066438 8.999495 41 H 4.978820 9.735131 6.004412 6.624094 6.588702 42 H 4.804839 6.184157 2.380879 3.300828 4.072289 43 H 3.743370 6.602548 3.929632 2.496232 3.433023 6 7 8 9 10 6 N 0.000000 7 N 2.275594 0.000000 8 N 2.196771 1.361834 0.000000 9 N 7.964897 6.871270 5.988710 0.000000 10 N 15.504681 14.274225 13.459761 7.608631 0.000000 11 C 1.360757 1.324989 2.083782 7.945345 15.441100 12 C 1.322466 2.218430 1.350220 6.763920 14.264140 13 C 3.600887 2.437416 1.443086 4.615001 12.027639 14 C 4.292617 3.359552 2.473594 3.782954 11.383122 15 C 4.279310 3.161281 2.852199 4.756756 12.219997 16 C 4.101625 3.630192 3.389997 5.755106 13.184695 17 C 4.670392 4.150391 4.318554 6.864387 14.114738 18 C 5.365435 4.318914 4.795004 7.139489 14.159297 19 C 5.466635 3.901704 4.402397 6.369409 13.284866 20 C 4.958684 3.294874 3.464118 5.173851 12.318318 21 C 5.729169 4.564120 3.759460 2.382089 9.942860 22 C 6.694271 5.781923 4.807788 1.344219 8.905850 23 C 8.400799 7.888416 6.731519 2.312879 7.760290 24 C 8.812838 7.940289 6.932486 1.342739 6.856956 25 C 10.228434 9.238997 8.288448 2.435823 5.391831 26 C 11.209012 10.387272 9.351508 3.715957 4.833427 27 C 12.528782 11.609416 10.620632 4.858060 3.511813 28 C 12.954834 11.812819 10.945701 5.063493 2.593501 29 C 12.122657 10.821650 10.058075 4.218151 3.513909 30 C 10.756302 9.504151 8.711495 2.834555 4.834214 31 C 14.353566 13.158629 12.322639 6.456803 1.168863 32 H 2.150506 2.099421 3.125874 8.884423 16.347851 33 H 2.154079 3.243380 2.132986 6.569392 13.969580 34 H 3.952734 4.048831 3.541193 5.920615 13.362002 35 H 6.123136 5.171932 5.774435 8.118252 14.958945 36 H 6.243911 4.727273 4.191374 2.554455 9.745501 37 H 9.116838 8.781303 7.568225 3.348417 7.686048 38 H 11.038418 10.429895 9.303747 4.070277 5.634922 39 H 13.316424 12.503428 11.464214 5.821157 3.492530 40 H 12.634248 11.183079 10.528458 4.858595 3.495101 41 H 10.178106 8.778315 8.095989 2.472756 5.654017 42 H 4.225200 2.510896 2.056186 4.688879 11.860831 43 H 4.009788 3.253674 2.080962 4.495013 11.716310 11 12 13 14 15 11 C 0.000000 12 C 2.087461 0.000000 13 C 3.467926 2.522938 0.000000 14 C 4.264907 3.234258 1.550880 0.000000 15 C 3.971177 3.618085 2.530041 1.560591 0.000000 16 C 4.001775 3.692022 3.520354 2.558586 1.396149 17 C 4.347449 4.611935 4.641941 3.830269 2.399575 18 C 4.698849 5.372929 5.025285 4.363934 2.805967 19 C 4.637312 5.290201 4.369284 3.850229 2.417578 20 C 4.272327 4.486721 3.129886 2.580404 1.394439 21 C 5.617250 4.626156 2.490456 1.476975 2.480279 22 C 6.768271 5.485378 3.508328 2.567708 3.708384 23 C 8.743606 7.113910 5.516580 4.729609 5.961371 24 C 8.945435 7.553748 5.586538 4.790475 5.882521 25 C 10.300637 8.972406 6.902390 6.157143 7.164950 26 C 11.394502 9.921176 7.996756 7.284429 8.372458 27 C 12.660643 11.245512 9.237253 8.547610 9.577709 28 C 12.942826 11.707375 9.525601 8.844335 9.743068 29 C 11.996406 10.921346 8.632363 7.946851 8.731871 30 C 10.656264 9.554862 7.294169 6.573782 7.396043 31 C 14.310972 13.110058 10.894717 10.235525 11.097076 32 H 1.081412 3.130969 4.455193 5.214548 4.710911 33 H 3.148536 1.080198 2.848792 3.354781 4.041314 34 H 4.213106 3.476314 3.751802 2.774816 2.171163 35 H 5.411902 6.286634 6.087663 5.451356 3.892410 36 H 5.901721 5.250938 2.937232 2.194511 2.702104 37 H 9.567778 7.825179 6.417003 5.676608 6.928027 38 H 11.351651 9.735535 8.015160 7.317597 8.494395 39 H 13.518733 12.018136 10.103537 9.430471 10.507034 40 H 12.400555 11.477644 9.108107 8.449694 9.109185 41 H 9.967884 9.032503 6.689916 5.971635 6.660321 42 H 3.761388 3.344296 1.088327 2.184135 2.840453 43 H 4.132050 2.785915 1.092780 2.156922 3.467322 16 17 18 19 20 16 C 0.000000 17 C 1.388245 0.000000 18 C 2.435134 1.396232 0.000000 19 C 2.784557 2.382147 1.380167 0.000000 20 C 2.396109 2.731780 2.385080 1.369300 0.000000 21 C 3.618086 4.776358 5.095140 4.359619 3.052389 22 C 4.639437 5.856525 6.295965 5.645391 4.385790 23 C 6.642736 7.909398 8.526926 8.007594 6.782562 24 C 6.752797 7.920936 8.319734 7.636276 6.439419 25 C 8.074951 9.173095 9.463591 8.710398 7.569684 26 C 9.201972 10.343963 10.727242 10.033685 8.878169 27 C 10.442134 11.533678 11.834273 11.090911 9.977951 28 C 10.691883 11.687609 11.826045 10.991702 9.952150 29 C 9.744136 10.670042 10.696618 9.801398 8.807897 30 C 8.406624 9.377288 9.464955 8.595516 7.547461 31 C 12.055943 13.012899 13.095598 12.236517 11.239499 32 H 4.639614 4.685577 4.857655 4.890273 4.800000 33 H 4.056552 5.136214 6.054489 6.014129 5.108662 34 H 1.083201 2.136591 3.404169 3.866539 3.393435 35 H 3.403047 2.142989 1.089149 2.176135 3.390166 36 H 3.991726 4.933326 4.949667 3.989057 2.740712 37 H 7.513190 8.792610 9.487279 9.030043 7.814460 38 H 9.228302 10.433063 10.947568 10.341899 9.151943 39 H 11.324355 12.443617 12.803867 12.097885 10.971366 40 H 10.163365 10.994752 10.887661 9.931983 9.024751 41 H 7.731789 8.627366 8.603932 7.672975 6.670158 42 H 4.038835 4.978574 5.062482 4.154719 2.933575 43 H 4.374858 5.592604 6.074996 5.439423 4.164725 21 22 23 24 25 21 C 0.000000 22 C 1.380071 0.000000 23 C 3.794840 2.431586 0.000000 24 C 3.530396 2.226056 1.403019 0.000000 25 C 4.806703 3.603152 2.544086 1.465286 0.000000 26 C 6.021419 4.725979 3.002812 2.502033 1.402800 27 C 7.222961 5.984686 4.386790 3.770896 2.422790 28 C 7.426933 6.336291 5.207040 4.263476 2.798332 29 C 6.485542 5.554401 4.963038 3.754619 2.422837 30 C 5.119393 4.171561 3.792423 2.478328 1.403412 31 C 8.803390 7.745803 6.605685 5.688100 4.222968 32 H 6.533175 7.740253 9.779687 9.931946 11.266590 33 H 4.652137 5.262810 6.573160 7.190991 8.630196 34 H 3.915667 4.709711 6.421625 6.752839 8.134582 35 H 6.147667 7.326269 9.532123 9.297409 10.397368 36 H 1.084999 2.084962 4.462330 3.870666 4.928712 37 H 4.842070 3.495371 1.081602 2.236647 2.927983 38 H 6.194552 4.833457 2.688910 2.736931 2.166056 39 H 8.155715 6.872143 5.038952 4.647221 3.406732 40 H 6.972928 6.200230 5.911529 4.624683 3.407464 41 H 4.494822 3.786343 4.071806 2.670235 2.149308 42 H 2.683764 3.809369 5.953991 5.780768 6.968741 43 H 2.784449 3.414087 5.049310 5.266989 6.580615 26 27 28 29 30 26 C 0.000000 27 C 1.384628 0.000000 28 C 2.411794 1.403421 0.000000 29 C 2.792030 2.430760 1.404093 0.000000 30 C 2.418421 2.791769 2.411575 1.383837 0.000000 31 C 3.713400 2.448880 1.424637 2.450707 3.713900 32 H 12.394451 13.643334 13.874276 12.881783 11.556043 33 H 9.463627 10.816262 11.395228 10.720105 9.354918 34 H 9.148293 10.440415 10.827108 9.991485 8.635937 35 H 11.666238 12.739765 12.682951 11.529823 10.339253 36 H 6.254916 7.331141 7.328841 6.238153 4.937177 37 H 2.860687 4.191079 5.246990 5.290757 4.308391 38 H 1.085048 2.130553 3.388780 3.877002 3.408394 39 H 2.147309 1.084344 2.158880 3.412447 3.876093 40 H 3.876613 3.412260 2.159188 1.084606 2.147423 41 H 3.397223 3.876093 3.398610 2.145874 1.084406 42 H 8.145587 9.299469 9.439833 8.449147 7.165572 43 H 7.553737 8.811627 9.209615 8.435274 7.114175 31 32 33 34 35 31 C 0.000000 32 H 15.228109 0.000000 33 H 12.808401 4.164136 0.000000 34 H 12.216495 4.935180 3.589744 0.000000 35 H 13.919420 5.386614 6.996898 4.274237 0.000000 36 H 8.643663 6.717004 5.448322 4.528300 5.949217 37 H 6.572165 10.621517 7.176777 7.186564 10.484561 38 H 4.577371 12.383865 9.172721 9.049496 11.911344 39 H 2.671273 14.521893 11.522216 11.255484 13.715346 40 H 2.673236 13.233798 11.363232 10.509575 11.666139 41 H 4.593563 10.819423 8.944515 8.074369 9.456516 42 H 10.759784 4.605696 3.834703 4.499764 6.087029 43 H 10.581410 5.162516 2.768057 4.406563 7.144853 36 37 38 39 40 36 H 0.000000 37 H 5.541056 0.000000 38 H 6.601265 2.178673 0.000000 39 H 8.330650 4.630427 2.454524 0.000000 40 H 6.568027 6.318442 4.961553 4.306502 0.000000 41 H 4.132260 4.798635 4.301444 4.960432 2.480024 42 H 2.718351 6.914618 8.294016 10.217176 8.813607 43 H 3.393095 5.857556 7.480495 9.613711 8.997316 41 42 43 41 H 0.000000 42 H 6.461501 0.000000 43 H 6.643134 1.781815 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): 0.3450231 0.0570252 0.0542936 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 2809.4520984083 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-23567.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 3.33D-15 for 3198. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2897 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3198. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3291 1775. Error on total polarization charges = 0.00968 SCF Done: E(RM06L) = -1754.61722688 A.U. after 3 cycles NFock= 3 Conv=0.20D-08 -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 0.10433987D-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= 32.6130, EpsInf= 1.7657) 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= 32.6130, EpsInf= 1.7657) 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= 5.28D+03 5.51D+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= 2.44D+03 9.09D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 1.64D+01 3.90D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 1.11D-01 3.20D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 2.49D-04 1.43D-03. 115 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 3.24D-07 4.43D-05. 24 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 2.31D-10 8.49D-07. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 2.15D-13 3.81D-08. 1 vectors produced by pass 8 Test12= 4.44D-14 1.00D-09 XBig12= 2.55D-16 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-13 Solved reduced A of dimension 788 with 132 vectors. Isotropic polarizability for W= 0.000000 636.54 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 -- -88.60626 -24.52939 -24.52617 -19.02736 -14.28594 Alpha occ. eigenvalues -- -14.22065 -14.21950 -14.20164 -14.18977 -10.17496 Alpha occ. eigenvalues -- -10.15785 -10.15116 -10.14381 -10.13921 -10.13220 Alpha occ. eigenvalues -- -10.13152 -10.12816 -10.12096 -10.11770 -10.11723 Alpha occ. eigenvalues -- -10.11230 -10.10795 -10.09896 -10.09825 -10.09757 Alpha occ. eigenvalues -- -10.09408 -10.08935 -10.07884 -10.07430 -10.05475 Alpha occ. eigenvalues -- -7.95933 -5.87066 -5.86651 -5.86316 -1.20186 Alpha occ. eigenvalues -- -1.19359 -1.05137 -1.04100 -0.95904 -0.88071 Alpha occ. eigenvalues -- -0.87751 -0.85103 -0.83721 -0.81716 -0.79990 Alpha occ. eigenvalues -- -0.79792 -0.77365 -0.74152 -0.74027 -0.71605 Alpha occ. eigenvalues -- -0.70874 -0.68464 -0.63883 -0.62592 -0.60030 Alpha occ. eigenvalues -- -0.59715 -0.58286 -0.57685 -0.56721 -0.55821 Alpha occ. eigenvalues -- -0.54458 -0.53243 -0.51459 -0.50961 -0.49882 Alpha occ. eigenvalues -- -0.49138 -0.47853 -0.46705 -0.46149 -0.45825 Alpha occ. eigenvalues -- -0.44482 -0.43476 -0.42591 -0.42464 -0.41945 Alpha occ. eigenvalues -- -0.41705 -0.40834 -0.40649 -0.40160 -0.39634 Alpha occ. eigenvalues -- -0.39088 -0.39003 -0.38540 -0.38171 -0.37944 Alpha occ. eigenvalues -- -0.37227 -0.35542 -0.35129 -0.33988 -0.33854 Alpha occ. eigenvalues -- -0.33612 -0.33521 -0.32520 -0.31829 -0.31253 Alpha occ. eigenvalues -- -0.30583 -0.29930 -0.29417 -0.28406 -0.27538 Alpha occ. eigenvalues -- -0.27268 -0.25890 -0.25375 -0.24978 -0.24016 Alpha occ. eigenvalues -- -0.23775 -0.21397 -0.17864 Alpha virt. eigenvalues -- -0.16820 -0.09763 -0.05207 -0.04184 -0.03079 Alpha virt. eigenvalues -- -0.02464 -0.01491 -0.01336 -0.00241 0.00533 Alpha virt. eigenvalues -- 0.01768 0.04854 0.06882 0.07167 0.08323 Alpha virt. eigenvalues -- 0.08879 0.10277 0.10645 0.10868 0.11836 Alpha virt. eigenvalues -- 0.12981 0.13238 0.13393 0.13649 0.14182 Alpha virt. eigenvalues -- 0.14899 0.15520 0.15757 0.16564 0.16781 Alpha virt. eigenvalues -- 0.17844 0.18310 0.19142 0.19627 0.20398 Alpha virt. eigenvalues -- 0.21238 0.21686 0.23058 0.23750 0.23979 Alpha virt. eigenvalues -- 0.25191 0.27283 0.27635 0.28152 0.28353 Alpha virt. eigenvalues -- 0.30678 0.31227 0.32349 0.33631 0.34370 Alpha virt. eigenvalues -- 0.35260 0.36485 0.36804 0.37839 0.38634 Alpha virt. eigenvalues -- 0.39020 0.39951 0.42749 0.44150 0.44992 Alpha virt. eigenvalues -- 0.46040 0.47179 0.47683 0.48539 0.48876 Alpha virt. eigenvalues -- 0.49283 0.50359 0.51026 0.51850 0.52050 Alpha virt. eigenvalues -- 0.52706 0.53190 0.53252 0.53611 0.54242 Alpha virt. eigenvalues -- 0.54647 0.55081 0.55531 0.56514 0.56630 Alpha virt. eigenvalues -- 0.57275 0.57706 0.57858 0.58368 0.58937 Alpha virt. eigenvalues -- 0.59349 0.59589 0.60097 0.60586 0.61095 Alpha virt. eigenvalues -- 0.62162 0.62605 0.63213 0.63945 0.64290 Alpha virt. eigenvalues -- 0.64625 0.64722 0.65354 0.65545 0.65863 Alpha virt. eigenvalues -- 0.68996 0.69059 0.69322 0.69662 0.70854 Alpha virt. eigenvalues -- 0.70999 0.71306 0.72310 0.73330 0.74179 Alpha virt. eigenvalues -- 0.74531 0.75074 0.75504 0.75957 0.76458 Alpha virt. eigenvalues -- 0.76908 0.77409 0.77786 0.77967 0.79188 Alpha virt. eigenvalues -- 0.80000 0.80629 0.81108 0.81463 0.82239 Alpha virt. eigenvalues -- 0.82690 0.82808 0.83733 0.84158 0.84546 Alpha virt. eigenvalues -- 0.85027 0.85740 0.86312 0.86581 0.86893 Alpha virt. eigenvalues -- 0.87718 0.88659 0.89139 0.89725 0.90922 Alpha virt. eigenvalues -- 0.91255 0.91738 0.92663 0.93953 0.95342 Alpha virt. eigenvalues -- 0.96777 0.97083 0.98377 0.99032 1.00607 Alpha virt. eigenvalues -- 1.01065 1.01987 1.03397 1.04551 1.05817 Alpha virt. eigenvalues -- 1.06883 1.08427 1.09792 1.10230 1.12205 Alpha virt. eigenvalues -- 1.12903 1.14323 1.15208 1.16033 1.16902 Alpha virt. eigenvalues -- 1.18367 1.19430 1.19582 1.20607 1.21274 Alpha virt. eigenvalues -- 1.21695 1.22810 1.23312 1.24175 1.25821 Alpha virt. eigenvalues -- 1.26915 1.27266 1.27746 1.28299 1.29632 Alpha virt. eigenvalues -- 1.30091 1.31758 1.32568 1.32872 1.33013 Alpha virt. eigenvalues -- 1.33263 1.33646 1.35463 1.35655 1.36115 Alpha virt. eigenvalues -- 1.36633 1.37687 1.38866 1.39570 1.39992 Alpha virt. eigenvalues -- 1.40875 1.43234 1.43899 1.44657 1.45251 Alpha virt. eigenvalues -- 1.46703 1.46953 1.47544 1.48839 1.49569 Alpha virt. eigenvalues -- 1.50376 1.51440 1.53148 1.53589 1.55642 Alpha virt. eigenvalues -- 1.56564 1.58093 1.60841 1.61491 1.63526 Alpha virt. eigenvalues -- 1.65652 1.66989 1.67873 1.68131 1.71177 Alpha virt. eigenvalues -- 1.71575 1.72448 1.73998 1.74637 1.74864 Alpha virt. eigenvalues -- 1.75584 1.76816 1.77542 1.78228 1.79053 Alpha virt. eigenvalues -- 1.79490 1.80871 1.81515 1.82345 1.83035 Alpha virt. eigenvalues -- 1.83504 1.85457 1.85599 1.85819 1.86735 Alpha virt. eigenvalues -- 1.87582 1.87944 1.89255 1.90290 1.90686 Alpha virt. eigenvalues -- 1.91205 1.91335 1.91808 1.93118 1.93814 Alpha virt. eigenvalues -- 1.94916 1.95807 1.96103 1.96520 1.96996 Alpha virt. eigenvalues -- 1.99211 1.99393 2.00667 2.01181 2.01742 Alpha virt. eigenvalues -- 2.03047 2.04338 2.05178 2.05201 2.06483 Alpha virt. eigenvalues -- 2.07089 2.07385 2.09033 2.10027 2.10656 Alpha virt. eigenvalues -- 2.11598 2.13157 2.13567 2.15235 2.16262 Alpha virt. eigenvalues -- 2.17662 2.19700 2.21874 2.23111 2.23667 Alpha virt. eigenvalues -- 2.24162 2.25664 2.25838 2.27569 2.28232 Alpha virt. eigenvalues -- 2.28807 2.30034 2.30494 2.31222 2.31762 Alpha virt. eigenvalues -- 2.32397 2.33219 2.35141 2.36507 2.37607 Alpha virt. eigenvalues -- 2.38035 2.39177 2.40124 2.40407 2.40884 Alpha virt. eigenvalues -- 2.41743 2.44367 2.45139 2.45686 2.46807 Alpha virt. eigenvalues -- 2.47794 2.48213 2.48961 2.49469 2.51237 Alpha virt. eigenvalues -- 2.51845 2.52913 2.53637 2.54191 2.55198 Alpha virt. eigenvalues -- 2.56416 2.57618 2.57866 2.61171 2.61445 Alpha virt. eigenvalues -- 2.61668 2.62819 2.63223 2.64090 2.64682 Alpha virt. eigenvalues -- 2.65355 2.65920 2.66129 2.67889 2.68331 Alpha virt. eigenvalues -- 2.69338 2.69636 2.71407 2.72808 2.73453 Alpha virt. eigenvalues -- 2.74246 2.77097 2.78584 2.80289 2.81118 Alpha virt. eigenvalues -- 2.83077 2.83332 2.85046 2.85630 2.86626 Alpha virt. eigenvalues -- 2.88100 2.91014 2.92497 2.93854 2.96770 Alpha virt. eigenvalues -- 2.97933 2.99809 3.01487 3.02687 3.07370 Alpha virt. eigenvalues -- 3.10206 3.10678 3.11562 3.12407 3.16978 Alpha virt. eigenvalues -- 3.18962 3.21214 3.22108 3.24411 3.26580 Alpha virt. eigenvalues -- 3.30377 3.30738 3.35437 3.37942 3.40344 Alpha virt. eigenvalues -- 3.45036 3.45244 3.45992 3.47739 3.48714 Alpha virt. eigenvalues -- 3.49176 3.54097 3.55208 3.57072 3.70925 Alpha virt. eigenvalues -- 3.85673 3.89228 4.01441 4.11794 4.12852 Alpha virt. eigenvalues -- 4.13741 4.17055 4.18687 4.20342 4.22398 Alpha virt. eigenvalues -- 4.23138 4.25848 4.26667 4.30200 4.32654 Alpha virt. eigenvalues -- 4.36605 4.39786 4.42098 4.46241 4.49831 Alpha virt. eigenvalues -- 4.50678 4.51181 4.55565 4.61168 4.71111 Alpha virt. eigenvalues -- 4.73616 4.78727 4.87422 4.99461 5.25549 Alpha virt. eigenvalues -- 5.53441 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.272013 -0.000000 -0.000004 0.018403 -0.003637 0.000000 2 F -0.000000 9.160043 0.000000 0.000000 0.000001 0.000000 3 F -0.000004 0.000000 9.191153 0.000010 0.000002 -0.000000 4 O 0.018403 0.000000 0.000010 8.254602 0.287121 -0.000067 5 H -0.003637 0.000001 0.000002 0.287121 0.369065 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000067 0.000004 6.796587 7 N 0.000000 0.000000 -0.000061 0.000113 -0.000001 -0.069348 8 N -0.000033 -0.000000 -0.000417 -0.000798 -0.000182 -0.082211 9 N -0.069338 -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 0.443207 12 C 0.000008 -0.000000 -0.000011 0.003175 -0.000262 0.499768 13 C -0.000358 0.000000 -0.001466 -0.068498 0.007869 0.005591 14 C -0.001077 -0.000022 -0.002653 0.184683 -0.017567 -0.000030 15 C 0.000634 0.003912 -0.055010 -0.036627 -0.005090 -0.000084 16 C 0.000007 -0.036458 0.002217 -0.001912 0.001862 -0.000372 17 C -0.000004 0.245123 0.000105 0.000907 0.000041 -0.000042 18 C 0.000000 -0.039208 0.002025 -0.000004 -0.000024 -0.000001 19 C -0.000001 0.003962 -0.036587 -0.000096 0.000018 0.000004 20 C -0.000043 0.000035 0.221975 0.002176 0.000245 0.000021 21 C -0.070406 0.000000 -0.001293 -0.050974 -0.004369 -0.000001 22 C 0.245676 0.000000 0.000807 -0.006693 0.001219 0.000000 23 C 0.302667 0.000000 0.000000 0.000571 -0.000113 0.000000 24 C -0.074256 0.000000 -0.000000 0.000022 -0.000001 -0.000000 25 C 0.001577 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000131 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 -0.039338 33 H 0.000031 0.000000 0.000000 0.003142 -0.000116 -0.027337 34 H -0.000004 -0.001150 -0.000018 0.008622 -0.001436 0.000044 35 H -0.000000 -0.000062 -0.000013 -0.000000 0.000000 0.000000 36 H 0.003974 -0.000000 0.015045 0.002599 0.000016 -0.000000 37 H -0.028183 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 0.000061 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000006 -0.000000 0.009801 0.002713 -0.000182 -0.000177 43 H 0.000666 -0.000000 0.000139 -0.001501 -0.000191 0.000078 7 8 9 10 11 12 1 S 0.000000 -0.000033 -0.069338 -0.000000 -0.000000 0.000008 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000003 -0.000000 3 F -0.000061 -0.000417 -0.000005 0.000000 0.000011 -0.000011 4 O 0.000113 -0.000798 0.000212 0.000000 0.000001 0.003175 5 H -0.000001 -0.000182 -0.000000 0.000000 0.000002 -0.000262 6 N -0.069348 -0.082211 -0.000000 0.000000 0.443207 0.499768 7 N 6.831573 0.268716 -0.000000 0.000000 0.458749 -0.103134 8 N 0.268716 6.758593 0.000000 0.000000 -0.118548 0.373281 9 N -0.000000 0.000000 6.968581 -0.000000 0.000000 0.000000 10 N 0.000000 0.000000 -0.000000 6.738533 0.000000 0.000000 11 C 0.458749 -0.118548 0.000000 0.000000 4.736307 -0.128482 12 C -0.103134 0.373281 0.000000 0.000000 -0.128482 4.730905 13 C -0.046759 0.224279 -0.000015 -0.000000 0.008960 -0.038942 14 C -0.001712 -0.043321 0.002290 -0.000000 -0.000056 -0.002353 15 C 0.000013 -0.011442 -0.000066 -0.000000 0.000285 0.000237 16 C -0.001054 0.003724 0.000000 0.000000 0.000174 0.002040 17 C 0.000194 -0.000208 -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 -0.000297 -0.000000 0.000000 0.000007 -0.000027 20 C 0.002877 -0.001439 -0.000010 0.000000 -0.000045 0.000003 21 C -0.000111 0.004411 -0.049432 0.000000 -0.000003 0.000267 22 C -0.000001 0.000004 0.365076 0.000000 -0.000000 -0.000002 23 C -0.000000 -0.000000 -0.113216 -0.000000 0.000000 -0.000000 24 C -0.000000 -0.000000 0.456816 -0.000000 -0.000000 0.000000 25 C -0.000000 0.000000 -0.061823 0.000009 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.004390 -0.000097 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000125 0.000282 0.000000 0.000000 28 C -0.000000 -0.000000 0.000002 -0.091458 -0.000000 0.000000 29 C -0.000000 0.000000 0.000529 0.000337 0.000000 -0.000000 30 C -0.000000 0.000000 -0.008497 -0.000094 0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.878251 0.000000 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-0.039553 0.270421 -0.039908 0.004229 32 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000009 0.000000 -0.000000 0.000000 0.000000 -0.000003 37 H -0.003284 0.001469 0.000081 -0.000000 0.000000 -0.000162 38 H -0.034725 0.371992 -0.025508 0.002356 0.000537 0.003589 39 H 0.001437 -0.024007 0.376346 -0.035523 0.003116 0.000491 40 H 0.001542 0.000416 0.003220 -0.036187 0.376716 -0.024069 41 H -0.036065 0.003506 0.000465 0.002459 -0.029870 0.376387 42 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 43 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 0.000031 -0.000004 -0.000000 0.003974 2 F 0.000000 -0.000000 0.000000 -0.001150 -0.000062 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000018 -0.000013 0.015045 4 O 0.000000 0.000000 0.003142 0.008622 -0.000000 0.002599 5 H 0.000000 0.000000 -0.000116 -0.001436 0.000000 0.000016 6 N 0.000000 -0.039338 -0.027337 0.000044 0.000000 -0.000000 7 N 0.000000 -0.046038 0.002783 -0.000042 -0.000002 -0.000005 8 N 0.000000 0.004924 -0.040081 0.000100 -0.000000 -0.000004 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000623 10 N 0.878251 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.404376 0.005748 -0.000020 0.000001 -0.000000 12 C 0.000000 0.006096 0.390504 0.000592 -0.000000 -0.000006 13 C 0.000000 -0.000121 0.002025 -0.000625 0.000001 -0.000702 14 C 0.000000 0.000002 -0.000190 -0.007367 0.000012 -0.024482 15 C -0.000000 -0.000005 0.000093 -0.040128 0.000669 -0.006798 16 C 0.000000 0.000000 0.000027 0.364111 0.003962 -0.000181 17 C 0.000000 0.000004 -0.000001 -0.019253 -0.043139 0.000001 18 C 0.000000 0.000008 0.000000 0.004970 0.366842 -0.000011 19 C -0.000000 0.000002 0.000000 0.000041 -0.026774 0.000138 20 C 0.000000 0.000001 -0.000005 0.002598 0.001883 -0.000204 21 C -0.000000 -0.000000 0.000030 0.000397 0.000001 0.357445 22 C -0.000000 -0.000000 -0.000000 -0.000013 -0.000000 -0.029868 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000051 24 C -0.000008 0.000000 0.000000 -0.000000 0.000000 0.000348 25 C 0.000643 -0.000000 -0.000000 -0.000000 0.000000 -0.000009 26 C 0.004662 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.039553 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.270421 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.039908 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004229 -0.000000 -0.000000 0.000000 -0.000000 -0.000003 31 C 4.649104 0.000000 -0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.496185 -0.000093 0.000000 0.000000 0.000000 33 H -0.000000 -0.000093 0.461151 0.000039 0.000000 -0.000001 34 H -0.000000 0.000000 0.000039 0.527213 -0.000145 -0.000022 35 H 0.000000 0.000000 0.000000 -0.000145 0.535470 0.000000 36 H 0.000000 0.000000 -0.000001 -0.000022 0.000000 0.473302 37 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000001 38 H -0.000169 -0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.003418 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.003583 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000148 -0.000000 -0.000000 0.000000 -0.000000 0.000058 42 H 0.000000 -0.000019 -0.000097 -0.000004 -0.000000 -0.000054 43 H 0.000000 0.000005 0.000524 -0.000009 -0.000000 0.000125 37 38 39 40 41 42 1 S -0.028183 0.000020 -0.000000 -0.000000 0.000061 -0.000006 2 F 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.009801 4 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.002713 5 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000182 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000177 7 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.003268 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.030609 9 N 0.003390 -0.000006 0.000001 -0.000004 0.013111 0.000002 10 N 0.000000 -0.000000 0.000707 0.000696 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000118 12 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.003517 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.383003 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.031089 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.005578 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000067 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 -0.000008 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000079 20 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000470 21 C -0.000075 0.000000 0.000000 -0.000000 -0.000019 -0.001464 22 C 0.002859 -0.000001 -0.000000 0.000000 -0.000255 0.000278 23 C 0.363382 0.003569 0.000003 0.000002 0.000475 0.000000 24 C -0.008804 -0.008003 -0.000144 -0.000129 -0.008775 0.000000 25 C -0.003284 -0.034725 0.001437 0.001542 -0.036065 0.000000 26 C 0.001469 0.371992 -0.024007 0.000416 0.003506 0.000000 27 C 0.000081 -0.025508 0.376346 0.003220 0.000465 -0.000000 28 C -0.000000 0.002356 -0.035523 -0.036187 0.002459 0.000000 29 C 0.000000 0.000537 0.003116 0.376716 -0.029870 -0.000000 30 C -0.000162 0.003589 0.000491 -0.024069 0.376387 0.000000 31 C 0.000000 -0.000169 -0.003418 -0.003583 -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 -0.000097 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 0.000058 -0.000054 37 H 0.433508 0.000606 0.000001 0.000000 -0.000005 0.000000 38 H 0.000606 0.522457 -0.003613 0.000016 -0.000137 0.000000 39 H 0.000001 -0.003613 0.492342 -0.000131 0.000016 0.000000 40 H 0.000000 0.000016 -0.000131 0.493827 -0.003439 0.000000 41 H -0.000005 -0.000137 0.000016 -0.003439 0.502090 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.490962 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018255 43 1 S 0.000666 2 F -0.000000 3 F 0.000139 4 O -0.001501 5 H -0.000191 6 N 0.000078 7 N 0.002464 8 N -0.035614 9 N -0.000021 10 N 0.000000 11 C -0.000242 12 C -0.001471 13 C 0.390587 14 C -0.038995 15 C 0.005314 16 C 0.000021 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000031 21 C -0.002816 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 0.000524 34 H -0.000009 35 H -0.000000 36 H 0.000125 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018255 43 H 0.505112 Mulliken charges: 1 1 S 0.401369 2 F -0.336173 3 F -0.345754 4 O -0.601902 5 H 0.365705 6 N -0.526296 7 N -0.302472 8 N -0.272896 9 N -0.512461 10 N -0.527167 11 C 0.189241 12 C 0.264325 13 C -0.083661 14 C 0.234568 15 C -0.012886 16 C -0.248593 17 C 0.412711 18 C -0.249195 19 C -0.196310 20 C 0.352743 21 C -0.119316 22 C 0.076760 23 C -0.376265 24 C 0.319058 25 C 0.065848 26 C -0.158935 27 C -0.137022 28 C 0.063139 29 C -0.131245 30 C -0.145921 31 C 0.279477 32 H 0.174010 33 H 0.201823 34 H 0.161510 35 H 0.161294 36 H 0.208624 37 H 0.235219 38 H 0.167021 39 H 0.192375 40 H 0.191107 41 H 0.180086 42 H 0.193488 43 H 0.192969 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.401369 2 F -0.336173 3 F -0.345754 4 O -0.236197 6 N -0.526296 7 N -0.302472 8 N -0.272896 9 N -0.512461 10 N -0.527167 11 C 0.363251 12 C 0.466148 13 C 0.302796 14 C 0.234568 15 C -0.012886 16 C -0.087084 17 C 0.412711 18 C -0.087901 19 C -0.196310 20 C 0.352743 21 C 0.089308 22 C 0.076760 23 C -0.141045 24 C 0.319058 25 C 0.065848 26 C 0.008087 27 C 0.055353 28 C 0.063139 29 C 0.059862 30 C 0.034165 31 C 0.279477 APT charges: 1 1 S 0.383637 2 F -0.852743 3 F -0.400775 4 O -0.586289 5 H 0.262598 6 N -0.641993 7 N -0.310760 8 N -0.403695 9 N -0.161115 10 N -0.658689 11 C 0.314676 12 C 0.451253 13 C 0.584871 14 C 0.103615 15 C 0.451396 16 C -0.292167 17 C 0.814502 18 C 0.603957 19 C -0.814588 20 C 0.089416 21 C 0.443607 22 C 0.144514 23 C -0.636063 24 C 0.014200 25 C 0.221553 26 C -0.171594 27 C 0.105913 28 C -0.158088 29 C 0.019601 30 C -0.211624 31 C 0.584156 32 H 0.052762 33 H 0.107722 34 H 0.117377 35 H -0.067452 36 H 0.071446 37 H 0.150275 38 H 0.071400 39 H 0.035581 40 H 0.041800 41 H 0.100901 42 H 0.049009 43 H -0.024105 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.383637 2 F -0.852743 3 F -0.400775 4 O -0.323691 6 N -0.641993 7 N -0.310760 8 N -0.403695 9 N -0.161115 10 N -0.658689 11 C 0.367438 12 C 0.558976 13 C 0.609775 14 C 0.103615 15 C 0.451396 16 C -0.174791 17 C 0.814502 18 C 0.536505 19 C -0.814588 20 C 0.089416 21 C 0.515053 22 C 0.144514 23 C -0.485788 24 C 0.014200 25 C 0.221553 26 C -0.100195 27 C 0.141494 28 C -0.158088 29 C 0.061401 30 C -0.110723 31 C 0.584156 Electronic spatial extent (au): = 102079.1613 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0164 Y= -9.1938 Z= 6.0840 Tot= 11.0246 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.5733 YY= -313.0020 ZZ= -189.6603 XY= -12.9865 XZ= 35.8664 YZ= -37.5464 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 45.8386 YY= -84.5902 ZZ= 38.7516 XY= -12.9865 XZ= 35.8664 YZ= -37.5464 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1150.6031 YYY= -5614.9596 ZZZ= -5336.5922 XYY= -578.1740 XXY= -1404.4607 XXZ= -1149.3214 XZZ= 40.4077 YZZ= -2365.3633 YYZ= -2040.4870 XYZ= 163.5911 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7395.9405 YYYY= -80451.9401 ZZZZ= -114836.4777 XXXY= -8431.2752 XXXZ= -5571.6147 YYYX= -10766.9795 YYYZ= -37804.1690 ZZZX= -1457.1505 ZZZY= -53104.8517 XXYY= -12429.1119 XXZZ= -12385.5362 YYZZ= -36173.7223 XXYZ= -8998.3448 YYXZ= -1348.3577 ZZXY= -384.8342 N-N= 2.809452098408D+03 E-N=-9.726462095786D+03 KE= 1.743364386186D+03 Exact polarizability: 208.518 -51.017 503.694 -11.785-254.0621197.410 Approx polarizability: 401.656-629.4383551.652 862.770********7871.474 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 --- -2.7134 -0.0014 -0.0012 -0.0008 3.8773 7.9027 Low frequencies --- 16.9576 25.1711 33.2130 Diagonal vibrational polarizability: 224.3216183 174.5098423 268.8615039 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 -- 16.9012 25.1029 33.2086 Red. masses -- 9.9229 4.5460 6.6546 Frc consts -- 0.0017 0.0017 0.0043 IR Inten -- 1.3292 0.4023 2.3500 Atom AN X Y Z X Y Z X Y Z 1 16 -0.11 0.01 -0.02 0.07 0.02 0.01 -0.06 -0.09 0.03 2 9 0.21 -0.05 -0.22 -0.01 0.07 -0.02 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 0.01 0.14 -0.04 -0.10 0.03 -0.09 0.22 -0.14 7 7 0.02 0.02 0.10 -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 0.09 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 0.02 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 -0.09 0.02 14 6 -0.12 0.02 -0.00 -0.03 0.02 -0.01 0.02 -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 0.00 0.06 -0.02 0.03 -0.01 0.02 18 6 0.10 -0.03 -0.17 0.04 0.05 -0.02 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 0.00 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 -0.05 -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 0.13 -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 -0.02 0.05 -0.23 -0.04 -0.03 -0.13 0.01 -0.08 30 6 -0.04 -0.01 0.03 -0.20 -0.02 -0.03 -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 0.01 0.03 0.13 -0.06 -0.05 0.06 -0.12 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 -0.05 0.02 -0.01 0.02 -0.09 0.01 37 1 -0.04 0.00 -0.01 0.13 0.03 0.02 -0.09 -0.05 0.03 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 -0.10 -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 -0.16 -0.04 4 5 6 A A A Frequencies -- 36.2795 44.1209 50.7814 Red. masses -- 8.5019 9.0988 7.2435 Frc consts -- 0.0066 0.0104 0.0110 IR Inten -- 0.8194 2.2015 0.7170 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 0.08 -0.01 -0.05 -0.07 -0.05 -0.04 0.12 0.01 -0.02 6 7 0.29 -0.05 0.10 0.16 -0.04 0.08 -0.05 -0.11 -0.01 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 -0.05 -0.12 -0.02 0.07 -0.01 0.01 10 7 0.18 0.02 -0.00 -0.05 0.23 -0.14 0.08 0.06 -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 0.02 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 -0.09 -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 -0.03 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 0.01 0.11 -0.08 0.13 0.08 -0.03 0.02 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 -0.02 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 0.01 0.00 0.00 27 6 0.08 0.01 -0.03 -0.05 0.05 -0.01 0.03 0.01 0.00 28 6 0.02 0.00 -0.03 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 -0.05 0.05 -0.33 -0.17 -0.17 33 1 0.29 0.01 0.13 0.12 -0.03 0.08 0.22 0.00 0.10 34 1 -0.05 0.01 0.04 0.00 0.06 -0.14 0.23 0.01 -0.05 35 1 -0.25 0.02 0.18 -0.08 0.18 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 0.08 0.01 -0.03 -0.08 -0.03 0.06 0.05 0.00 0.02 39 1 0.17 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 -0.11 -0.01 -0.05 41 1 -0.24 -0.03 -0.08 0.17 -0.08 -0.09 -0.14 -0.03 -0.05 42 1 0.02 0.05 -0.00 -0.10 -0.02 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 -- 60.9896 75.8173 87.7469 Red. masses -- 10.2102 5.6995 8.3317 Frc consts -- 0.0224 0.0193 0.0378 IR Inten -- 0.7454 0.8966 0.5819 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 0.11 -0.05 4 8 0.05 0.02 0.02 0.01 0.01 0.01 0.07 0.10 0.04 5 1 0.06 0.00 0.07 0.01 0.02 -0.02 0.08 0.07 -0.01 6 7 -0.13 -0.04 0.01 -0.12 -0.04 -0.05 -0.22 -0.05 0.13 7 7 -0.04 -0.01 -0.02 0.33 -0.05 0.04 0.10 0.02 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 0.04 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 -0.03 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 0.03 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 -0.26 -0.04 -0.05 -0.03 0.01 -0.03 0.05 -0.10 0.02 27 6 -0.19 -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 -0.13 -0.02 -0.03 -0.03 0.01 -0.00 0.05 -0.08 -0.08 30 6 -0.20 -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 -0.54 -0.04 -0.12 -0.28 0.08 0.20 34 1 -0.04 0.02 0.06 0.15 -0.01 -0.08 -0.02 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 -0.02 0.06 0.10 37 1 0.27 -0.00 0.03 -0.01 0.03 -0.02 -0.04 -0.14 -0.12 38 1 -0.32 -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 0.04 40 1 -0.06 -0.02 -0.02 -0.03 0.01 0.01 0.05 -0.08 -0.12 41 1 -0.19 -0.03 -0.04 -0.04 0.03 -0.00 0.06 -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 -- 104.9492 129.2463 139.2189 Red. masses -- 6.8715 7.8175 9.7312 Frc consts -- 0.0446 0.0769 0.1111 IR Inten -- 3.1282 1.9030 2.2629 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 0.03 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 0.02 -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 0.02 -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 0.09 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 -- 157.6516 162.6326 179.1795 Red. masses -- 7.8937 9.3157 8.8770 Frc consts -- 0.1156 0.1452 0.1679 IR Inten -- 5.9293 10.3321 2.5445 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 0.10 -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 -0.06 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 0.04 -0.09 0.02 0.00 0.09 -0.03 0.07 -0.08 0.02 23 6 -0.02 -0.03 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 0.01 0.09 0.02 -0.05 -0.04 -0.05 0.01 0.08 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 0.02 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 -0.01 -0.03 0.01 -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 -0.08 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 -- 192.3363 226.2915 252.7988 Red. masses -- 7.6121 7.4633 6.9304 Frc consts -- 0.1659 0.2252 0.2610 IR Inten -- 2.1023 13.8310 1.3763 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 0.16 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 -- 276.8567 284.0300 292.5829 Red. masses -- 9.9249 5.8815 6.7095 Frc consts -- 0.4482 0.2796 0.3384 IR Inten -- 0.7953 3.9100 2.5936 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 -0.08 -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 0.12 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 -0.02 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 0.12 -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 -0.00 -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 -0.05 -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 0.01 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 -- 316.3019 341.9992 356.0573 Red. masses -- 10.0139 7.8063 4.6497 Frc consts -- 0.5903 0.5380 0.3473 IR Inten -- 2.7537 12.4542 14.0140 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 0.07 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 0.04 -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 0.04 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 -0.13 -0.11 0.01 -0.10 -0.04 25 26 27 A A A Frequencies -- 376.4750 398.3680 404.3641 Red. masses -- 8.1395 4.0524 2.9567 Frc consts -- 0.6797 0.3789 0.2848 IR Inten -- 1.7427 17.2047 0.0152 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 2 9 0.10 -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 -0.00 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 -0.05 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 0.02 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 -0.10 0.01 0.09 -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 0.01 -0.01 -0.08 -0.49 -0.17 0.01 0.04 0.01 28 29 30 A A A Frequencies -- 409.2656 448.7757 450.0360 Red. masses -- 2.6009 6.6400 7.8175 Frc consts -- 0.2567 0.7879 0.9328 IR Inten -- 1.5114 76.8952 127.6612 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 -0.09 -0.15 -0.19 -0.17 3 9 0.01 -0.01 0.00 0.10 0.07 0.08 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 -0.13 0.04 -0.03 0.48 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 0.01 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 -0.02 -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 0.08 -0.08 -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 -0.08 19 6 0.02 0.02 -0.00 0.03 -0.10 0.03 -0.08 -0.13 0.13 20 6 0.01 -0.01 -0.01 0.02 0.05 0.12 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 0.08 -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 0.10 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 0.09 0.07 -0.05 -0.06 -0.04 30 6 -0.00 -0.01 -0.00 -0.02 0.17 0.01 0.01 -0.10 -0.01 31 6 -0.03 0.00 -0.00 -0.12 -0.14 -0.03 0.09 0.08 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 -0.04 0.12 0.09 35 1 -0.03 0.14 0.01 0.02 0.14 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 -0.25 -0.10 -0.13 0.14 0.06 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 -0.17 -0.00 0.01 40 1 0.07 0.01 0.00 0.17 0.08 0.20 -0.14 -0.06 -0.13 41 1 0.00 -0.01 -0.00 0.06 0.22 0.06 -0.05 -0.13 -0.04 42 1 -0.42 0.28 -0.37 0.09 -0.10 0.15 0.05 -0.03 0.02 43 1 0.10 0.53 0.17 -0.11 -0.19 -0.04 -0.04 -0.06 -0.02 31 32 33 A A A Frequencies -- 458.7674 483.6125 495.9028 Red. masses -- 5.5198 5.0487 1.1595 Frc consts -- 0.6845 0.6957 0.1680 IR Inten -- 0.8168 15.3222 31.6091 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 -0.01 0.03 0.02 -0.01 -0.02 5 1 0.00 -0.05 0.05 0.08 -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 0.00 -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 -- 537.7988 542.8203 556.6803 Red. masses -- 5.8650 7.1402 6.7837 Frc consts -- 0.9995 1.2396 1.2386 IR Inten -- 465.9139 36.4268 6.1552 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 -0.43 0.09 -0.15 -0.05 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 0.09 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 0.01 36 1 0.32 -0.06 0.05 0.16 -0.04 0.05 -0.32 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 0.03 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 -0.08 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 -- 563.9504 573.3748 578.4295 Red. masses -- 3.9850 7.1637 3.6774 Frc consts -- 0.7467 1.3876 0.7249 IR Inten -- 52.3186 5.8341 37.7305 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 0.00 -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 0.02 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 -0.09 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 0.02 -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 -0.01 -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 0.09 -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 -- 586.5933 598.9733 632.6428 Red. masses -- 3.7256 7.7787 8.8478 Frc consts -- 0.7553 1.6443 2.0864 IR Inten -- 49.8155 53.6039 554.1131 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 0.01 -0.10 0.02 -0.07 -0.13 -0.09 3 9 -0.00 -0.02 0.02 -0.03 0.09 -0.07 -0.01 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 0.02 0.05 0.14 -0.07 0.03 0.00 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 0.03 -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 -0.05 -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 -0.01 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 -0.10 -0.15 -0.10 -0.08 -0.09 -0.03 17 6 0.23 -0.03 -0.17 0.01 -0.01 -0.03 0.02 -0.05 -0.07 18 6 -0.08 -0.00 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 -0.12 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 0.00 0.05 25 6 0.05 0.00 0.03 -0.02 0.03 0.03 0.01 0.01 -0.03 26 6 -0.01 -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 -0.02 -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 -0.05 -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 -0.15 -0.15 -0.11 -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 0.15 -0.23 37 1 0.01 -0.03 -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 -0.01 -0.03 0.08 -0.06 43 1 0.22 0.11 0.01 -0.15 -0.12 -0.08 0.31 0.17 0.08 43 44 45 A A A Frequencies -- 649.1023 660.3412 663.0603 Red. masses -- 6.6161 4.2764 6.3022 Frc consts -- 1.6424 1.0987 1.6325 IR Inten -- 554.7320 60.9371 40.1212 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 0.01 -0.12 6 7 0.02 0.01 0.03 0.13 -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 -0.04 -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 0.02 -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 -0.00 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 0.01 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 -0.02 -0.06 -0.01 0.01 -0.04 -0.04 20 6 -0.08 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 -0.01 0.01 0.00 -0.09 0.02 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 -0.08 -0.06 0.04 -0.20 -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 -0.05 -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 0.09 -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 -0.16 0.02 0.02 -0.61 0.00 -0.16 0.35 0.01 0.12 34 1 -0.03 0.07 0.09 0.00 0.01 0.00 -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 -0.36 0.17 0.01 0.07 0.01 0.11 -0.17 37 1 -0.09 -0.09 0.03 0.37 -0.01 0.06 -0.18 -0.14 -0.08 38 1 -0.01 0.13 0.03 -0.04 -0.10 -0.05 0.07 -0.20 -0.10 39 1 0.01 -0.03 0.10 -0.14 0.01 -0.12 0.10 0.06 -0.20 40 1 0.03 -0.07 -0.00 -0.17 0.05 0.02 0.01 0.18 0.16 41 1 0.02 0.09 -0.08 -0.07 -0.05 0.09 -0.02 -0.06 0.25 42 1 -0.13 -0.01 -0.07 -0.02 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 -- 664.8173 691.5910 694.3838 Red. masses -- 3.4636 3.7305 5.6358 Frc consts -- 0.9019 1.0513 1.6010 IR Inten -- 1.2932 37.2353 20.6209 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 -0.02 -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 -0.00 -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 -0.01 -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 0.01 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 0.08 -0.00 -0.03 33 1 -0.31 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 0.03 -0.50 -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 -0.01 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 -0.01 0.04 0.01 -0.01 -0.01 -0.19 -0.02 0.13 49 50 51 A A A Frequencies -- 739.8856 741.0142 770.8516 Red. masses -- 4.4672 3.1887 6.3105 Frc consts -- 1.4408 1.0316 2.2093 IR Inten -- 121.9331 44.0535 27.8005 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 -0.03 -0.06 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 -0.05 0.00 0.03 0.03 0.03 0.02 0.01 5 1 -0.00 -0.09 -0.05 -0.00 0.06 0.02 0.04 -0.07 -0.05 6 7 0.01 -0.02 -0.08 -0.01 0.01 0.05 -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 0.06 0.03 -0.01 -0.04 0.09 -0.01 -0.04 9 7 0.02 -0.08 -0.10 -0.00 0.05 0.06 0.02 0.00 0.01 10 7 -0.00 -0.02 -0.05 -0.02 0.01 0.02 -0.00 0.00 0.01 11 6 0.01 -0.03 -0.07 -0.01 0.02 0.04 -0.01 0.02 0.05 12 6 0.02 0.03 -0.06 -0.01 -0.02 0.03 -0.00 -0.02 0.04 13 6 -0.02 0.03 0.25 0.03 -0.01 -0.14 -0.14 -0.07 -0.22 14 6 -0.01 -0.04 0.11 0.01 0.02 -0.06 -0.01 0.01 -0.03 15 6 0.04 0.01 0.08 -0.03 -0.01 -0.04 0.20 0.12 0.09 16 6 0.03 0.07 0.05 -0.02 -0.04 -0.03 0.11 0.28 0.15 17 6 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.01 -0.03 -0.01 18 6 0.03 0.01 0.02 -0.01 -0.01 -0.02 0.07 -0.02 0.13 19 6 0.01 0.05 0.01 -0.01 -0.03 -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 0.16 -0.02 -0.01 -0.09 -0.01 0.02 0.01 0.02 22 6 0.06 0.03 -0.09 0.00 -0.00 0.06 -0.03 -0.01 -0.00 23 6 -0.07 -0.04 -0.01 -0.09 0.01 -0.02 0.02 0.01 0.01 24 6 -0.00 -0.02 -0.06 -0.04 0.01 0.03 -0.03 0.00 0.00 25 6 0.15 0.01 -0.00 0.17 0.03 0.05 0.01 0.01 0.01 26 6 -0.08 0.02 0.01 -0.08 -0.03 -0.03 -0.00 -0.01 -0.00 27 6 0.07 0.04 0.04 0.11 -0.00 0.00 0.01 -0.01 -0.00 28 6 -0.15 -0.01 -0.01 -0.18 -0.03 -0.04 -0.02 -0.00 -0.01 29 6 0.07 0.01 0.06 0.10 0.01 0.00 0.01 0.01 -0.01 30 6 -0.09 -0.04 0.03 -0.10 -0.00 -0.04 -0.00 0.01 -0.01 31 6 0.05 -0.01 -0.02 0.05 0.02 0.03 0.00 0.00 0.01 32 1 -0.01 -0.00 -0.07 0.01 0.00 0.04 0.02 -0.02 0.04 33 1 0.10 -0.01 -0.12 -0.05 0.01 0.07 -0.19 0.03 0.08 34 1 0.11 0.06 0.05 -0.04 -0.03 -0.04 0.14 0.28 0.42 35 1 -0.00 0.04 0.05 -0.01 -0.02 -0.03 0.17 0.14 0.16 36 1 0.21 0.17 -0.02 -0.05 -0.09 0.01 -0.24 -0.01 0.02 37 1 0.49 -0.02 0.09 0.67 0.06 0.15 -0.05 0.00 -0.01 38 1 -0.25 -0.01 0.04 -0.28 -0.05 -0.09 -0.04 -0.02 -0.02 39 1 0.15 0.05 0.06 0.20 0.01 0.01 -0.00 -0.01 0.00 40 1 0.17 0.02 0.07 0.22 0.03 0.03 -0.01 0.00 -0.00 41 1 -0.22 -0.01 0.04 -0.25 -0.04 -0.09 -0.04 -0.01 -0.03 42 1 -0.14 0.07 0.20 0.10 -0.04 -0.12 -0.15 -0.08 -0.20 43 1 0.08 0.11 0.25 -0.02 -0.06 -0.15 -0.14 -0.03 -0.17 52 53 54 A A A Frequencies -- 780.4753 789.4050 810.5973 Red. masses -- 1.8954 6.7370 3.2211 Frc consts -- 0.6803 2.4735 1.2470 IR Inten -- 65.2668 20.6310 162.4576 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 0.03 -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 -0.03 -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 0.10 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 0.03 -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 -0.30 0.04 0.05 34 1 0.03 0.02 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 0.09 -0.01 0.01 -0.09 -0.11 0.04 -0.53 0.17 0.17 37 1 0.85 0.05 0.19 -0.05 -0.01 0.07 0.16 0.06 0.05 38 1 0.25 0.04 0.05 -0.11 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 0.02 -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 -- 834.0707 841.1644 842.2000 Red. masses -- 1.4380 1.5223 1.3514 Frc consts -- 0.5894 0.6346 0.5648 IR Inten -- 28.4108 53.3434 11.4861 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 0.05 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 0.01 -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 0.00 -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 0.01 -0.00 0.00 34 1 -0.17 0.01 0.09 -0.32 0.03 0.19 -0.04 0.00 0.02 35 1 0.18 -0.02 -0.14 0.69 -0.04 -0.50 0.01 -0.00 -0.01 36 1 -0.12 0.00 -0.02 0.09 -0.03 -0.08 0.06 0.01 0.02 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 -0.01 -0.01 -0.01 0.64 0.09 0.13 39 1 -0.01 -0.00 0.00 -0.02 -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 -- 847.3469 853.8020 860.5455 Red. masses -- 1.4939 1.8188 1.6239 Frc consts -- 0.6320 0.7812 0.7085 IR Inten -- 20.1193 95.4517 27.2138 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 0.01 -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 -0.06 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 -0.01 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 0.09 -0.01 0.05 -0.00 0.00 -0.00 34 1 0.72 -0.04 -0.39 0.38 -0.00 -0.17 -0.01 0.00 0.00 35 1 0.27 0.00 -0.22 0.18 0.00 -0.11 -0.00 0.00 0.00 36 1 -0.36 -0.01 -0.07 0.71 0.07 0.26 -0.03 -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 0.13 0.02 0.03 39 1 0.05 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 0.15 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 -- 881.5157 883.2893 907.8124 Red. masses -- 1.6728 2.8768 4.7152 Frc consts -- 0.7659 1.3224 2.2895 IR Inten -- 144.6694 347.5740 67.1483 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 0.02 0.05 0.00 -0.04 -0.10 -0.01 0.02 0.17 -0.01 6 7 0.03 -0.01 0.01 0.03 -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 -0.16 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 0.08 0.09 0.05 -0.09 -0.10 0.04 14 6 0.02 -0.02 0.03 -0.03 0.05 -0.05 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 0.03 -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 -0.03 -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 0.01 -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 0.08 -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 0.02 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 0.02 -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 0.70 0.02 0.14 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 -0.03 -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 0.19 -0.02 -0.01 -0.41 0.04 0.02 0.21 0.03 -0.25 37 1 -0.01 -0.04 -0.07 0.01 0.09 0.16 -0.13 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 -0.03 0.01 0.01 -0.11 0.02 42 1 -0.10 -0.01 -0.04 0.26 0.03 0.12 -0.36 -0.01 -0.05 43 1 0.01 0.02 -0.00 -0.03 -0.06 -0.00 0.06 0.12 0.13 64 65 66 A A A Frequencies -- 930.8741 940.4006 963.7001 Red. masses -- 3.3648 4.4413 6.4329 Frc consts -- 1.7179 2.3141 3.5200 IR Inten -- 438.5577 94.4354 17.7813 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 0.04 -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 0.04 -0.07 0.06 -0.01 0.00 0.00 35 1 -0.14 0.04 -0.03 -0.05 0.07 -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 0.26 -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 -- 970.0435 986.5146 995.9840 Red. masses -- 1.3217 1.3184 3.5072 Frc consts -- 0.7328 0.7560 2.0498 IR Inten -- 1.0551 0.1633 204.2370 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 -0.10 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 0.24 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 0.00 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 -0.27 -0.18 -0.25 70 71 72 A A A Frequencies -- 1022.0080 1032.3831 1035.6580 Red. masses -- 3.5564 3.8672 3.0901 Frc consts -- 2.1886 2.4285 1.9528 IR Inten -- 126.9584 868.5059 61.2732 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 -0.24 -0.02 -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 -0.00 -0.01 16 6 -0.04 0.11 -0.04 -0.04 0.22 -0.07 -0.01 0.01 -0.01 17 6 -0.02 -0.00 -0.03 -0.03 -0.00 -0.04 -0.00 -0.00 -0.01 18 6 0.03 -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 -0.04 -0.00 0.01 -0.00 20 6 -0.03 -0.03 -0.02 -0.05 -0.12 -0.04 -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 0.03 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 -0.02 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 -0.06 33 1 -0.02 0.06 0.04 0.00 -0.18 -0.12 0.00 -0.21 -0.13 34 1 -0.01 0.11 -0.24 -0.13 0.23 -0.37 -0.01 0.01 -0.04 35 1 -0.09 -0.26 0.04 -0.09 -0.51 -0.06 -0.01 -0.03 0.01 36 1 -0.10 -0.01 -0.51 0.06 0.02 0.18 -0.02 -0.01 -0.18 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 0.13 0.03 0.07 -0.38 -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 -- 1036.7827 1091.6358 1138.8233 Red. masses -- 3.6413 2.0686 1.3361 Frc consts -- 2.3061 1.4524 1.0210 IR Inten -- 274.6020 21.7471 17.9361 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 0.21 -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 0.17 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 0.03 -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 0.10 -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 -0.24 -0.07 0.00 -0.00 -0.00 -0.00 0.00 0.00 33 1 0.00 -0.29 -0.18 -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 0.22 0.06 -0.01 -0.03 -0.02 -0.00 -0.00 -0.00 36 1 -0.06 -0.03 -0.36 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 -0.15 0.22 -0.07 -0.08 0.31 -0.06 0.02 0.32 39 1 -0.05 0.24 0.07 0.01 -0.05 0.02 0.09 -0.24 -0.31 40 1 -0.03 -0.14 0.22 -0.05 0.05 0.21 -0.10 -0.06 0.53 41 1 -0.04 0.27 0.08 -0.02 0.13 0.02 0.14 -0.44 -0.44 42 1 0.17 0.00 0.18 -0.01 0.00 -0.04 -0.00 -0.00 0.01 43 1 -0.11 -0.09 -0.08 -0.03 0.02 0.07 0.01 -0.00 -0.01 76 77 78 A A A Frequencies -- 1156.4523 1162.7299 1176.8492 Red. masses -- 1.9191 1.8888 1.9038 Frc consts -- 1.5122 1.5045 1.5535 IR Inten -- 62.7439 33.2526 239.1619 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 -0.11 -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 -0.00 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 -0.27 -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 -0.01 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 -0.09 0.02 0.13 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 -- 1201.4747 1205.6000 1222.7289 Red. masses -- 1.2158 1.4680 1.4909 Frc consts -- 1.0341 1.2571 1.3133 IR Inten -- 6.9120 9.7818 21.8437 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 0.05 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 0.02 0.00 0.05 0.34 0.03 0.64 0.03 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 -- 1237.4472 1240.8610 1244.3934 Red. masses -- 3.5869 3.7998 2.8680 Frc consts -- 3.2361 3.4471 2.6166 IR Inten -- 126.1849 85.1476 18.5813 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 0.02 -0.02 0.00 -0.07 -0.01 6 7 -0.00 -0.03 0.00 -0.00 0.04 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 -0.08 0.01 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 -0.06 -0.02 0.00 -0.03 -0.01 13 6 0.01 0.02 -0.02 -0.01 -0.05 0.03 -0.01 -0.02 0.01 14 6 -0.00 -0.09 -0.07 0.01 0.16 0.06 -0.01 0.09 0.03 15 6 0.02 -0.02 0.03 -0.07 0.05 -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 -0.01 -0.03 -0.02 0.09 0.14 0.13 -0.06 -0.08 -0.09 18 6 -0.01 -0.01 -0.01 0.06 0.04 0.08 -0.03 -0.02 -0.04 19 6 -0.01 0.02 -0.02 0.02 -0.10 0.04 0.00 0.07 -0.01 20 6 0.02 0.04 0.02 -0.11 -0.10 -0.13 0.05 0.00 0.07 21 6 -0.01 0.04 0.03 0.01 -0.05 -0.01 0.00 -0.10 -0.00 22 6 -0.01 -0.04 0.04 -0.01 0.04 0.03 -0.00 0.16 -0.02 23 6 -0.03 0.08 0.09 -0.00 -0.00 0.02 0.02 -0.07 -0.05 24 6 -0.01 0.03 0.02 0.00 0.02 -0.01 0.01 0.01 -0.04 25 6 0.03 -0.04 -0.14 0.00 0.02 -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 0.14 -0.03 0.04 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 0.13 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 0.06 0.00 -0.01 0.02 34 1 -0.04 -0.02 -0.07 0.02 0.06 0.02 0.06 -0.03 0.09 35 1 0.07 0.19 0.06 -0.14 -0.54 -0.13 0.01 0.14 0.02 36 1 0.04 0.06 -0.11 0.04 -0.03 -0.24 -0.10 -0.15 0.42 37 1 0.12 -0.32 -0.44 0.01 -0.04 -0.03 -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 0.11 -0.01 -0.00 0.03 0.01 -0.03 -0.04 40 1 -0.02 0.07 0.05 0.01 0.03 -0.08 0.07 0.02 -0.34 41 1 0.09 -0.22 -0.33 0.06 -0.19 -0.21 0.09 -0.30 -0.27 42 1 0.17 -0.01 -0.09 -0.33 0.02 0.15 -0.14 0.01 0.07 43 1 -0.17 -0.02 0.08 0.25 0.04 -0.10 0.13 0.03 -0.06 85 86 87 A A A Frequencies -- 1259.1024 1272.8484 1303.9948 Red. masses -- 2.5918 3.3389 1.9491 Frc consts -- 2.4209 3.1872 1.9527 IR Inten -- 31.0016 209.9134 113.1745 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 0.03 0.00 0.02 0.03 0.01 -0.04 0.02 -0.00 5 1 0.00 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 -0.09 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 -0.00 -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 0.02 -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 0.03 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 0.02 -0.01 0.01 0.02 0.03 0.04 0.01 0.06 35 1 0.01 -0.03 0.02 0.03 0.03 0.05 -0.00 -0.05 -0.01 36 1 -0.01 0.07 0.07 -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 0.02 -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 -0.07 -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 -0.17 -0.07 0.03 0.05 -0.04 -0.15 88 89 90 A A A Frequencies -- 1309.5663 1324.8994 1333.9317 Red. masses -- 2.5357 1.3977 1.7547 Frc consts -- 2.5621 1.4456 1.8396 IR Inten -- 9.9896 82.1281 68.6123 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 -0.05 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 -0.03 -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 0.45 -0.00 0.01 0.01 -0.01 0.04 0.06 33 1 -0.03 0.12 0.24 -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 0.34 37 1 0.00 -0.00 -0.03 -0.01 0.03 0.03 0.00 -0.01 -0.02 38 1 0.02 0.03 -0.14 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 -0.10 -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 -- 1346.1542 1359.6088 1368.4530 Red. masses -- 1.5736 2.1336 4.9422 Frc consts -- 1.6801 2.3237 5.4529 IR Inten -- 116.8571 36.0032 187.9886 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 -0.01 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 0.03 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 0.23 -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 -0.02 -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 0.02 0.10 0.03 -0.08 -0.22 -0.01 0.03 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 -0.00 0.65 -0.10 -0.47 -0.32 0.06 0.17 43 1 0.63 0.03 -0.54 0.00 0.15 0.19 -0.27 -0.06 0.16 94 95 96 A A A Frequencies -- 1387.8978 1399.0100 1407.8029 Red. masses -- 6.8257 8.5510 4.7944 Frc consts -- 7.7466 9.8607 5.5984 IR Inten -- 10.4756 429.5379 25.5189 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 0.16 -0.00 0.00 0.01 10 7 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 11 6 0.00 -0.01 -0.01 0.00 0.00 -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 0.36 -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 -0.23 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 0.17 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 -0.22 -0.05 0.15 97 98 99 A A A Frequencies -- 1422.3181 1442.1466 1459.9633 Red. masses -- 3.9158 1.3600 3.7255 Frc consts -- 4.6672 1.6665 4.6787 IR Inten -- 140.1668 53.2702 242.3926 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 -0.01 -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 -0.02 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 -0.04 -0.12 -0.05 -0.04 -0.02 -0.05 0.16 -0.01 0.25 20 6 -0.06 0.01 -0.09 0.00 0.00 0.01 -0.11 -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 0.01 31 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 32 1 -0.00 0.02 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 0.13 0.06 -0.01 0.10 -0.32 -0.03 -0.56 35 1 -0.14 -0.66 -0.23 0.01 -0.05 0.00 -0.15 -0.19 -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 0.02 0.03 38 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.04 39 1 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.01 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 0.24 -0.12 0.18 43 1 -0.07 -0.24 -0.16 0.15 0.58 0.40 0.07 0.27 0.18 100 101 102 A A A Frequencies -- 1462.5816 1474.0256 1477.7570 Red. masses -- 3.6980 3.1711 4.4451 Frc consts -- 4.6608 4.0595 5.7192 IR Inten -- 52.9159 35.4438 478.3513 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 -0.01 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 -0.01 -0.00 13 6 -0.00 -0.00 0.01 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 -0.02 0.01 -0.01 0.01 -0.00 0.01 0.01 0.02 16 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.02 -0.01 -0.03 17 6 0.00 0.01 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 -0.02 0.01 -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 -0.01 -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 0.35 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 0.21 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 0.02 0.00 0.03 -0.00 -0.00 -0.00 0.04 -0.01 0.08 35 1 0.01 -0.00 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 0.03 -0.04 0.00 -0.01 -0.01 -0.11 0.21 0.43 38 1 -0.05 -0.20 0.42 0.01 0.02 -0.04 -0.06 -0.02 0.28 39 1 0.08 -0.39 -0.14 -0.00 0.02 -0.00 -0.08 0.24 0.27 40 1 -0.03 -0.21 0.30 0.00 0.01 -0.03 -0.07 0.01 0.34 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 -0.08 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 -- 1553.0200 1555.1832 1568.8827 Red. masses -- 3.8815 3.8125 6.2065 Frc consts -- 5.5158 5.4327 9.0007 IR Inten -- 52.8302 142.8556 267.3759 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 -0.05 -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 0.14 0.00 -0.03 -0.02 12 6 -0.03 0.04 0.18 -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 -0.05 -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 -0.23 0.05 18 6 0.00 0.04 0.00 -0.00 -0.02 -0.00 0.03 0.19 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 0.04 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 0.19 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 -0.12 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 -0.35 -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 -0.13 -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 0.06 -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 -0.20 42 1 -0.02 -0.00 0.02 0.02 -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 -- 1575.1032 1615.7404 1640.2202 Red. masses -- 8.2015 6.9641 8.1598 Frc consts -- 11.9883 10.7116 12.9340 IR Inten -- 946.1799 0.9811 201.5852 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 0.01 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 -0.04 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 0.25 -0.00 0.00 0.00 42 1 0.04 -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 -- 1669.9403 2316.1815 3101.8849 Red. masses -- 6.0520 12.6690 1.0642 Frc consts -- 9.9438 40.0440 6.0327 IR Inten -- 53.2928 282.4848 20.8923 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 -- 3155.1197 3200.7816 3206.8235 Red. masses -- 1.0882 1.1033 1.0877 Frc consts -- 6.3826 6.6595 6.5904 IR Inten -- 298.3913 0.1274 10.1378 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 -0.00 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 -0.01 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 -0.39 0.46 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 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 -- 3210.4624 3221.9349 3226.1765 Red. masses -- 1.0890 1.0962 1.0956 Frc consts -- 6.6132 6.7044 6.7184 IR Inten -- 3.9445 29.0823 6.0810 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 0.59 0.09 -0.02 0.11 0.02 39 1 0.01 0.08 -0.09 0.05 0.49 -0.58 0.01 0.09 -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 -0.32 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 -- 3230.4249 3233.9897 3250.8842 Red. masses -- 1.0876 1.0911 1.0959 Frc consts -- 6.6873 6.7235 6.8238 IR Inten -- 7.1749 10.7359 18.0906 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 -- 3264.7087 3271.7797 3812.7059 Red. masses -- 1.0936 1.0991 1.0663 Frc consts -- 6.8677 6.9322 9.1329 IR Inten -- 14.1455 0.3022 61.8124 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 -- 5230.78382******************** X -0.18685 -0.58926 0.78604 Y 0.00773 0.79923 0.60098 Z 0.98236 -0.11837 0.14478 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): 0.34502 0.05703 0.05429 Zero-point vibrational energy 795723.2 (Joules/Mol) 190.18242 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.32 36.12 47.78 52.20 63.48 (Kelvin) 73.06 87.75 109.08 126.25 151.00 185.96 200.30 226.83 233.99 257.80 276.73 325.58 363.72 398.34 408.66 420.96 455.09 492.06 512.29 541.66 573.16 581.79 588.84 645.69 647.50 660.06 695.81 713.49 773.77 781.00 800.94 811.40 824.96 832.23 843.98 861.79 910.23 933.91 950.08 954.00 956.52 995.05 999.06 1064.53 1066.15 1109.08 1122.93 1135.78 1166.27 1200.04 1210.25 1211.74 1219.14 1228.43 1238.13 1268.30 1270.86 1306.14 1339.32 1353.03 1386.55 1395.68 1419.37 1433.00 1470.44 1485.37 1490.08 1491.70 1570.62 1638.51 1663.88 1672.91 1693.22 1728.65 1734.59 1759.23 1780.41 1785.32 1790.40 1811.57 1831.34 1876.16 1884.17 1906.23 1919.23 1936.82 1956.17 1968.90 1996.88 2012.86 2025.51 2046.40 2074.93 2100.56 2104.33 2120.79 2126.16 2234.45 2237.56 2257.27 2266.22 2324.69 2359.91 2402.67 3332.47 4462.92 4539.51 4605.21 4613.90 4619.14 4635.65 4641.75 4647.86 4652.99 4677.30 4697.19 4707.36 5485.63 Zero-point correction= 0.303075 (Hartree/Particle) Thermal correction to Energy= 0.328073 Thermal correction to Enthalpy= 0.329017 Thermal correction to Gibbs Free Energy= 0.245070 Sum of electronic and zero-point Energies= -1754.314152 Sum of electronic and thermal Energies= -1754.289154 Sum of electronic and thermal Enthalpies= -1754.288210 Sum of electronic and thermal Free Energies= -1754.372157 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 205.869 96.032 176.682 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 36.951 Vibrational 204.092 90.070 95.727 Vibration 1 0.593 1.986 6.969 Vibration 2 0.593 1.985 6.183 Vibration 3 0.594 1.983 5.628 Vibration 4 0.594 1.982 5.453 Vibration 5 0.595 1.980 5.065 Vibration 6 0.595 1.977 4.787 Vibration 7 0.597 1.973 4.425 Vibration 8 0.599 1.965 3.996 Vibration 9 0.601 1.958 3.710 Vibration 10 0.605 1.945 3.360 Vibration 11 0.612 1.924 2.957 Vibration 12 0.615 1.914 2.815 Vibration 13 0.621 1.894 2.578 Vibration 14 0.623 1.888 2.519 Vibration 15 0.629 1.868 2.337 Vibration 16 0.634 1.850 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 0.682 1.703 1.509 Vibration 21 0.688 1.688 1.459 Vibration 22 0.703 1.642 1.329 Vibration 23 0.721 1.592 1.203 Vibration 24 0.732 1.563 1.139 Vibration 25 0.747 1.520 1.053 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 0.799 Vibration 30 0.809 1.361 0.796 Vibration 31 0.817 1.341 0.770 Vibration 32 0.840 1.286 0.700 Vibration 33 0.851 1.259 0.668 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 0.188702-112 -112.724223 -259.557115 Total V=0 0.479144D+27 26.680466 61.434043 Vib (Bot) 0.209237-128 -128.679361 -296.295179 Vib (Bot) 1 0.122575D+02 1.088402 2.506139 Vib (Bot) 2 0.824996D+01 0.916452 2.110208 Vib (Bot) 3 0.623342D+01 0.794726 1.829925 Vib (Bot) 4 0.570461D+01 0.756226 1.741274 Vib (Bot) 5 0.468788D+01 0.670977 1.544981 Vib (Bot) 6 0.407053D+01 0.609651 1.403773 Vib (Bot) 7 0.338547D+01 0.529619 1.219494 Vib (Bot) 8 0.271803D+01 0.434254 0.999906 Vib (Bot) 9 0.234407D+01 0.369970 0.851887 Vib (Bot) 10 0.195358D+01 0.290831 0.669662 Vib (Bot) 11 0.157764D+01 0.198007 0.455927 Vib (Bot) 12 0.146085D+01 0.164606 0.379020 Vib (Bot) 13 0.128327D+01 0.108320 0.249415 Vib (Bot) 14 0.124207D+01 0.094145 0.216776 Vib (Bot) 15 0.112126D+01 0.049707 0.114455 Vib (Bot) 16 0.103968D+01 0.016902 0.038917 Vib (Bot) 17 0.871776D+00 -0.059595 -0.137223 Vib (Bot) 18 0.771014D+00 -0.112938 -0.260049 Vib (Bot) 19 0.695591D+00 -0.157646 -0.362994 Vib (Bot) 20 0.675458D+00 -0.170401 -0.392364 Vib (Bot) 21 0.652679D+00 -0.185300 -0.426669 Vib (Bot) 22 0.595621D+00 -0.225030 -0.518151 Vib (Bot) 23 0.542252D+00 -0.265799 -0.612025 Vib (Bot) 24 0.516124D+00 -0.287246 -0.661408 Vib (Bot) 25 0.481439D+00 -0.317459 -0.730976 Vib (Bot) 26 0.447949D+00 -0.348771 -0.803075 Vib (Bot) 27 0.439369D+00 -0.357171 -0.822416 Vib (Bot) 28 0.432529D+00 -0.363985 -0.838107 Vib (Bot) 29 0.382501D+00 -0.417367 -0.961023 Vib (Bot) 30 0.381041D+00 -0.419029 -0.964849 Vib (Bot) 31 0.371127D+00 -0.430477 -0.991211 Vib (Bot) 32 0.344754D+00 -0.462491 -1.064924 Vib (Bot) 33 0.332625D+00 -0.478045 -1.100740 Vib (Bot) 34 0.295211D+00 -0.529867 -1.220064 Vib (Bot) 35 0.291094D+00 -0.535967 -1.234109 Vib (Bot) 36 0.280097D+00 -0.552692 -1.272621 Vib (Bot) 37 0.274534D+00 -0.561404 -1.292680 Vib (Bot) 38 0.267524D+00 -0.572637 -1.318545 Vib (Bot) 39 0.263855D+00 -0.578635 -1.332356 Vib (Bot) 40 0.258057D+00 -0.588285 -1.354575 Vib (Bot) 41 0.249556D+00 -0.602833 -1.388074 Vib (V=0) 0.531285D+11 10.725327 24.695979 Vib (V=0) 1 0.127677D+02 1.106113 2.546919 Vib (V=0) 2 0.876509D+01 0.942757 2.170777 Vib (V=0) 3 0.675344D+01 0.829525 1.910052 Vib (V=0) 4 0.622648D+01 0.794243 1.828811 Vib (V=0) 5 0.521447D+01 0.717210 1.651437 Vib (V=0) 6 0.460112D+01 0.662864 1.526300 Vib (V=0) 7 0.392220D+01 0.593529 1.366652 Vib (V=0) 8 0.326363D+01 0.513701 1.182841 Vib (V=0) 9 0.289680D+01 0.461918 1.063606 Vib (V=0) 10 0.251655D+01 0.400805 0.922888 Vib (V=0) 11 0.215497D+01 0.333442 0.767778 Vib (V=0) 12 0.204405D+01 0.310491 0.714933 Vib (V=0) 13 0.187724D+01 0.273520 0.629803 Vib (V=0) 14 0.183893D+01 0.264565 0.609183 Vib (V=0) 15 0.172769D+01 0.237467 0.546787 Vib (V=0) 16 0.165367D+01 0.218448 0.502994 Vib (V=0) 17 0.150498D+01 0.177532 0.408782 Vib (V=0) 18 0.141895D+01 0.151966 0.349915 Vib (V=0) 19 0.135665D+01 0.132467 0.305017 Vib (V=0) 20 0.134038D+01 0.127229 0.292956 Vib (V=0) 21 0.132219D+01 0.121293 0.279287 Vib (V=0) 22 0.127767D+01 0.106417 0.245035 Vib (V=0) 23 0.123759D+01 0.092576 0.213165 Vib (V=0) 24 0.121860D+01 0.085861 0.197702 Vib (V=0) 25 0.119411D+01 0.077043 0.177398 Vib (V=0) 26 0.117131D+01 0.068672 0.158124 Vib (V=0) 27 0.116562D+01 0.066556 0.153250 Vib (V=0) 28 0.116112D+01 0.064877 0.149386 Vib (V=0) 29 0.112953D+01 0.052898 0.121801 Vib (V=0) 30 0.112864D+01 0.052557 0.121016 Vib (V=0) 31 0.112268D+01 0.050258 0.115722 Vib (V=0) 32 0.110733D+01 0.044279 0.101956 Vib (V=0) 33 0.110053D+01 0.041603 0.095794 Vib (V=0) 34 0.108065D+01 0.033683 0.077559 Vib (V=0) 35 0.107856D+01 0.032846 0.075630 Vib (V=0) 36 0.107311D+01 0.030644 0.070560 Vib (V=0) 37 0.107041D+01 0.029551 0.068043 Vib (V=0) 38 0.106707D+01 0.028193 0.064917 Vib (V=0) 39 0.106535D+01 0.027492 0.063302 Vib (V=0) 40 0.106267D+01 0.026397 0.060781 Vib (V=0) 41 0.105882D+01 0.024821 0.057154 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.265544D+08 7.424136 17.094705 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001481 0.000000152 0.000000415 2 9 0.000002005 -0.000000015 -0.000000711 3 9 0.000002102 -0.000000749 -0.000000258 4 8 -0.000000194 -0.000000570 0.000000465 5 1 -0.000000280 -0.000000079 0.000000167 6 7 0.000001165 -0.000002468 0.000001290 7 7 0.000001917 -0.000002203 0.000000834 8 7 0.000000987 -0.000001945 0.000000971 9 7 -0.000000606 0.000000591 -0.000000173 10 7 -0.000002534 0.000002871 -0.000001040 11 6 0.000001887 -0.000002514 0.000001019 12 6 0.000000641 -0.000002115 0.000001226 13 6 0.000000695 -0.000001495 0.000000775 14 6 0.000000512 -0.000000656 0.000000246 15 6 0.000001292 -0.000000447 -0.000000183 16 6 0.000001280 -0.000000294 -0.000000284 17 6 0.000002029 -0.000000184 -0.000000630 18 6 0.000002795 -0.000000149 -0.000000863 19 6 0.000002782 -0.000000545 -0.000000764 20 6 0.000002048 -0.000000458 -0.000000444 21 6 0.000000292 -0.000000178 0.000000008 22 6 -0.000000490 0.000000175 0.000000073 23 6 -0.000001985 0.000000674 0.000000305 24 6 -0.000001429 0.000000815 -0.000000043 25 6 -0.000001674 0.000001274 -0.000000256 26 6 -0.000002528 0.000001529 -0.000000121 27 6 -0.000002752 0.000001933 -0.000000317 28 6 -0.000002119 0.000002104 -0.000000666 29 6 -0.000001259 0.000001856 -0.000000816 30 6 -0.000001042 0.000001442 -0.000000609 31 6 -0.000002344 0.000002522 -0.000000879 32 1 0.000002514 -0.000002793 0.000001003 33 1 -0.000000065 -0.000001936 0.000001371 34 1 0.000000721 -0.000000270 -0.000000073 35 1 0.000003325 -0.000000090 -0.000001175 36 1 0.000000810 -0.000000133 -0.000000206 37 1 -0.000002674 0.000000834 0.000000419 38 1 -0.000003028 0.000001415 0.000000150 39 1 -0.000003415 0.000002142 -0.000000213 40 1 -0.000000770 0.000001968 -0.000001080 41 1 -0.000000382 0.000001235 -0.000000715 42 1 0.000001155 -0.000001604 0.000000679 43 1 0.000000099 -0.000001638 0.000001104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003415 RMS 0.000001404 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000081 RMS 0.000000011 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 --- 0.00252 0.00448 0.00474 0.00628 0.00768 Eigenvalues --- 0.00896 0.01251 0.01296 0.01448 0.01521 Eigenvalues --- 0.01527 0.01713 0.01753 0.01801 0.01874 Eigenvalues --- 0.02015 0.02054 0.02220 0.02254 0.02293 Eigenvalues --- 0.02377 0.02515 0.02571 0.02655 0.02680 Eigenvalues --- 0.02754 0.02833 0.02962 0.03183 0.03436 Eigenvalues --- 0.03652 0.04126 0.04385 0.04557 0.05231 Eigenvalues --- 0.05737 0.05756 0.06161 0.06591 0.07105 Eigenvalues --- 0.07727 0.07942 0.08079 0.09618 0.10561 Eigenvalues --- 0.10596 0.10833 0.10957 0.11186 0.11484 Eigenvalues --- 0.11613 0.11736 0.11796 0.12584 0.12854 Eigenvalues --- 0.12991 0.15031 0.15300 0.15683 0.16606 Eigenvalues --- 0.17347 0.17701 0.17780 0.17996 0.19176 Eigenvalues --- 0.19357 0.19644 0.20255 0.20885 0.21724 Eigenvalues --- 0.22429 0.23170 0.23345 0.23605 0.25902 Eigenvalues --- 0.26254 0.28121 0.28510 0.29390 0.29763 Eigenvalues --- 0.30582 0.31458 0.32554 0.34399 0.34544 Eigenvalues --- 0.35009 0.35215 0.35576 0.36235 0.36364 Eigenvalues --- 0.36386 0.36628 0.36831 0.36996 0.37103 Eigenvalues --- 0.37198 0.37456 0.37543 0.37868 0.38332 Eigenvalues --- 0.38959 0.39025 0.40010 0.41157 0.41654 Eigenvalues --- 0.43044 0.43306 0.44466 0.45926 0.46077 Eigenvalues --- 0.46622 0.46969 0.47781 0.49027 0.50889 Eigenvalues --- 0.51517 0.51800 0.52346 0.52543 0.53243 Eigenvalues --- 0.57347 0.60617 1.20444 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37611 0.00000 0.00000 0.00000 0.00000 3.37611 R2 3.19210 0.00000 0.00000 0.00000 0.00000 3.19210 R3 2.55260 -0.00000 0.00000 -0.00000 -0.00000 2.55260 R4 2.59534 0.00000 0.00000 -0.00000 -0.00000 2.59534 R5 1.82744 -0.00000 0.00000 -0.00000 -0.00000 1.82744 R6 2.67661 -0.00000 0.00000 -0.00000 -0.00000 2.67661 R7 2.57146 -0.00000 0.00000 -0.00000 -0.00000 2.57146 R8 2.49910 -0.00000 0.00000 -0.00000 -0.00000 2.49910 R9 2.57349 0.00000 0.00000 0.00000 0.00000 2.57349 R10 2.50387 -0.00000 0.00000 0.00000 0.00000 2.50387 R11 2.55155 0.00000 0.00000 0.00000 0.00000 2.55155 R12 2.72704 0.00000 0.00000 0.00000 0.00000 2.72704 R13 2.54021 0.00000 0.00000 0.00000 0.00000 2.54021 R14 2.53741 0.00000 0.00000 0.00000 0.00000 2.53741 R15 2.20883 0.00000 0.00000 0.00000 0.00000 2.20883 R16 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R17 2.04128 -0.00000 0.00000 -0.00000 -0.00000 2.04128 R18 2.93074 0.00000 0.00000 -0.00000 -0.00000 2.93074 R19 2.05664 -0.00000 0.00000 -0.00000 -0.00000 2.05664 R20 2.06506 0.00000 0.00000 0.00000 0.00000 2.06506 R21 2.94909 0.00000 0.00000 0.00000 0.00000 2.94909 R22 2.79108 0.00000 0.00000 0.00000 0.00000 2.79108 R23 2.63834 -0.00000 0.00000 -0.00000 -0.00000 2.63834 R24 2.63511 -0.00000 0.00000 -0.00000 -0.00000 2.63511 R25 2.62340 -0.00000 0.00000 0.00000 0.00000 2.62340 R26 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 R27 2.63850 -0.00000 0.00000 0.00000 0.00000 2.63850 R28 2.60814 -0.00000 0.00000 -0.00000 -0.00000 2.60814 R29 2.05819 -0.00000 0.00000 -0.00000 -0.00000 2.05819 R30 2.58760 -0.00000 0.00000 -0.00000 -0.00000 2.58760 R31 2.60796 0.00000 0.00000 0.00000 0.00000 2.60796 R32 2.05035 0.00000 0.00000 0.00000 0.00000 2.05035 R33 2.65132 -0.00000 0.00000 -0.00000 -0.00000 2.65132 R34 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R35 2.76899 0.00000 0.00000 0.00000 0.00000 2.76899 R36 2.65091 0.00000 0.00000 0.00000 0.00000 2.65091 R37 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R38 2.61657 0.00000 0.00000 0.00000 0.00000 2.61657 R39 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 R40 2.65208 0.00000 0.00000 0.00000 0.00000 2.65208 R41 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R42 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R43 2.69217 0.00000 0.00000 0.00000 0.00000 2.69217 R44 2.61507 0.00000 0.00000 0.00000 0.00000 2.61507 R45 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R46 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.54884 0.00000 0.00000 0.00000 0.00000 1.54884 A2 1.89608 0.00000 0.00000 0.00000 0.00000 1.89608 A3 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A4 1.77504 0.00000 0.00000 0.00000 0.00000 1.77504 A5 1.91580 -0.00000 0.00000 -0.00000 -0.00000 1.91580 A6 2.10579 -0.00000 0.00000 -0.00000 -0.00000 2.10579 A7 2.25385 0.00000 0.00000 0.00000 0.00000 2.25385 A8 1.95273 0.00000 0.00000 -0.00000 -0.00000 1.95273 A9 2.02160 -0.00000 0.00000 -0.00000 -0.00000 2.02160 A10 2.14702 0.00000 0.00000 0.00000 0.00000 2.14702 A11 2.11452 0.00000 0.00000 -0.00000 -0.00000 2.11452 A12 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A13 2.21871 0.00000 0.00000 0.00000 0.00000 2.21871 A14 2.13494 -0.00000 0.00000 -0.00000 -0.00000 2.13494 A15 1.94375 0.00000 0.00000 0.00000 0.00000 1.94375 A16 1.88171 -0.00000 0.00000 -0.00000 -0.00000 1.88171 A17 1.91145 0.00000 0.00000 0.00000 0.00000 1.91145 A18 1.92813 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A19 1.88666 -0.00000 0.00000 0.00000 0.00000 1.88666 A20 1.91214 0.00000 0.00000 0.00000 0.00000 1.91214 A21 1.81921 -0.00000 0.00000 -0.00000 -0.00000 1.81921 A22 1.94300 0.00000 0.00000 0.00000 0.00000 1.94300 A23 1.95895 -0.00000 0.00000 0.00000 0.00000 1.95895 A24 1.89902 0.00000 0.00000 -0.00000 -0.00000 1.89902 A25 1.93123 0.00000 0.00000 0.00000 0.00000 1.93123 A26 1.91023 0.00000 0.00000 0.00000 0.00000 1.91023 A27 2.08986 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 1.96746 A47 2.18601 -0.00000 0.00000 -0.00000 -0.00000 2.18601 A48 2.12825 0.00000 0.00000 0.00000 0.00000 2.12826 A49 1.95263 -0.00000 0.00000 -0.00000 -0.00000 1.95263 A50 2.09828 0.00000 0.00000 0.00000 0.00000 2.09828 A51 2.23223 0.00000 0.00000 0.00000 0.00000 2.23223 A52 2.00294 0.00000 0.00000 0.00000 0.00000 2.00294 A53 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A54 2.18122 0.00000 0.00000 0.00000 0.00000 2.18122 A55 2.11979 0.00000 0.00000 0.00000 0.00000 2.11979 A56 2.08574 -0.00000 0.00000 -0.00000 -0.00000 2.08574 A57 2.07765 0.00000 0.00000 -0.00000 -0.00000 2.07765 A58 2.10708 0.00000 0.00000 0.00000 0.00000 2.10708 A59 2.10372 -0.00000 0.00000 -0.00000 -0.00000 2.10372 A60 2.07238 -0.00000 0.00000 0.00000 0.00000 2.07238 A61 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A62 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A63 2.09196 0.00000 0.00000 -0.00000 -0.00000 2.09196 A64 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A65 2.09395 -0.00000 0.00000 -0.00000 -0.00000 2.09395 A66 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A67 2.09029 -0.00000 0.00000 -0.00000 -0.00000 2.09029 A68 2.09112 0.00000 0.00000 -0.00000 -0.00000 2.09112 A69 2.10177 0.00000 0.00000 0.00000 0.00000 2.10177 A70 2.10737 0.00000 0.00000 0.00000 0.00000 2.10737 A71 2.07634 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A72 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A73 3.14160 0.00000 0.00000 -0.00000 -0.00000 3.14160 A74 3.14176 -0.00000 0.00000 0.00000 0.00000 3.14176 D1 -0.01462 -0.00000 0.00000 -0.00000 -0.00000 -0.01462 D2 3.06957 -0.00000 0.00000 -0.00000 -0.00000 3.06957 D3 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D4 3.13752 0.00000 0.00000 0.00000 0.00000 3.13752 D5 -2.98219 -0.00000 0.00000 -0.00000 -0.00000 -2.98219 D6 -0.93784 -0.00000 0.00000 -0.00000 -0.00000 -0.93784 D7 1.21029 -0.00000 0.00000 -0.00000 -0.00000 1.21029 D8 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D9 3.13440 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -2.95860 D47 -1.81572 0.00000 0.00000 0.00000 0.00000 -1.81572 D48 1.30044 0.00000 0.00000 0.00000 0.00000 1.30044 D49 2.37489 0.00000 0.00000 0.00000 0.00000 2.37489 D50 -0.79214 0.00000 0.00000 0.00000 0.00000 -0.79214 D51 -3.04056 -0.00000 0.00000 0.00000 0.00000 -3.04056 D52 0.04455 0.00000 0.00000 0.00000 0.00000 0.04455 D53 -0.01759 -0.00000 0.00000 0.00000 0.00000 -0.01759 D54 3.06753 0.00000 0.00000 0.00000 0.00000 3.06753 D55 -0.01066 0.00000 0.00000 -0.00000 -0.00000 -0.01066 D56 3.06894 -0.00000 0.00000 -0.00000 -0.00000 3.06894 D57 -3.03136 0.00000 0.00000 0.00000 0.00000 -3.03136 D58 0.04824 -0.00000 0.00000 -0.00000 -0.00000 0.04824 D59 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D60 -0.03639 -0.00000 0.00000 -0.00000 -0.00000 -0.03639 D61 0.05688 0.00000 0.00000 0.00000 0.00000 0.05688 D62 -3.12299 -0.00000 0.00000 -0.00000 -0.00000 -3.12299 D63 -3.12012 -0.00000 0.00000 -0.00000 -0.00000 -3.12012 D64 0.05964 -0.00000 0.00000 -0.00000 -0.00000 0.05964 D65 0.06019 0.00000 0.00000 0.00000 0.00000 0.06019 D66 -3.04324 0.00000 0.00000 0.00000 0.00000 -3.04324 D67 -0.02942 -0.00000 0.00000 -0.00000 -0.00000 -0.02942 D68 3.07215 -0.00000 0.00000 -0.00000 -0.00000 3.07215 D69 3.05373 -0.00000 0.00000 0.00000 0.00000 3.05373 D70 -0.02441 0.00000 0.00000 0.00000 0.00000 -0.02441 D71 0.03410 -0.00000 0.00000 -0.00000 -0.00000 0.03410 D72 3.11330 -0.00000 0.00000 -0.00000 -0.00000 3.11330 D73 -3.08250 -0.00000 0.00000 -0.00000 -0.00000 -3.08250 D74 -0.00330 -0.00000 0.00000 -0.00000 -0.00000 -0.00330 D75 0.00486 -0.00000 0.00000 -0.00000 -0.00000 0.00486 D76 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D77 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D78 0.00884 0.00000 0.00000 0.00000 0.00000 0.00884 D79 -3.08543 0.00000 0.00000 0.00000 0.00000 -3.08543 D80 0.05320 0.00000 0.00000 0.00000 0.00000 0.05320 D81 0.06284 -0.00000 0.00000 -0.00000 -0.00000 0.06284 D82 -3.08172 -0.00000 0.00000 -0.00000 -0.00000 -3.08172 D83 3.14029 -0.00000 0.00000 -0.00000 -0.00000 3.14029 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 -3.13428 0.00000 0.00000 0.00000 0.00000 -3.13428 D87 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D88 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 D89 -0.00173 -0.00000 0.00000 0.00000 0.00000 -0.00173 D90 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D91 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D92 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D93 3.13538 -0.00000 0.00000 -0.00000 -0.00000 3.13538 D94 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D95 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D96 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 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 0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D100 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D101 3.14040 -0.00000 0.00000 -0.00000 -0.00000 3.14040 D102 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D103 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 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=-7.670486D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7866 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6892 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3508 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3734 -DE/DX = 0.0 ! ! R5 R(4,5) 0.967 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4164 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3608 -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) 1.3442 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3427 -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) 1.5606 -DE/DX = 0.0 ! ! R22 R(14,21) 1.477 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3961 -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) 1.3802 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0891 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3693 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3801 -DE/DX = 0.0 ! ! R32 R(21,36) 1.085 -DE/DX = 0.0 ! ! R33 R(23,24) 1.403 -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) 88.7417 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.6371 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.1403 -DE/DX = 0.0 ! ! A4 A(8,7,11) 101.7022 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7673 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.653 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.1361 -DE/DX = 0.0 ! ! A8 A(22,9,24) 111.8831 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.8289 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.015 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.1534 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.5535 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.123 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.3232 -DE/DX = 0.0 ! ! A15 A(8,13,14) 111.3686 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.814 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.5179 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.4739 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.0976 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.5574 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.2333 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.3258 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.2396 -DE/DX = 0.0 ! ! A24 A(13,14,15) 108.806 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.6511 -DE/DX = 0.0 ! ! A26 A(15,14,21) 109.4481 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.7402 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.5696 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.3283 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.037 -DE/DX = 0.0 ! ! A31 A(15,16,34) 121.7455 -DE/DX = 0.0 ! ! A32 A(17,16,34) 119.1397 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.4091 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.5742 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.9806 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.1841 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.617 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.1603 -DE/DX = 0.0 ! ! A39 A(18,19,20) 120.3314 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.7284 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.1481 -DE/DX = 0.0 ! ! A42 A(15,20,19) 122.0279 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.9507 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0431 -DE/DX = 0.0 ! ! A45 A(22,21,36) 114.9918 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7271 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.2491 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.94 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.8774 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2224 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.8976 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.7598 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.2647 -DE/DX = 0.0 ! ! A54 A(23,24,25) 124.9745 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.4552 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.5038 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.0408 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.7266 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.5342 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.7384 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7747 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.3647 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.8605 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.9496 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9747 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.0757 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.7649 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.8125 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4226 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.7433 -DE/DX = 0.0 ! ! A71 A(25,30,41) 118.9654 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2913 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0002 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 180.0096 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.8377 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 175.8735 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.3069 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7667 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -170.8666 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -53.7342 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 69.3444 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1841 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.5879 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.6716 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.5505 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.7609 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -173.7886 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3575 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.0583 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.953 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.2566 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 173.2157 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -6.9939 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 98.9202 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -22.4283 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -141.5685 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -72.6106 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 166.0409 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 46.9006 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 1.1469 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -175.6883 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.9296 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.4152 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 68.0458 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -50.8179 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -171.0983 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -172.1693 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 68.967 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -51.3134 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -52.3056 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -171.1694 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 68.5503 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -4.8131 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -177.7905 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 109.5035 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.4739 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -129.4753 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.5473 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 11.9422 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -169.515 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -104.033 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 74.5098 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 136.071 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -45.3862 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -174.2115 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) 2.5527 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.0077 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.7564 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) -0.6109 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 175.8375 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.6842 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 2.7642 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.8914 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.0848 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.259 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -178.9344 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.7698 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 3.4171 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 3.4485 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -174.3646 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.6857 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 176.021 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.9659 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.3985 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 1.9539 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) 178.3789 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.6141 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) -0.1891 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2783 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.9148 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.1302 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.5063 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -176.7819 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 3.0484 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.6003 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.5695 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) 179.9252 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.2499 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.0942 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.5811 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) -179.9337 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.0872 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.0994 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9216 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0367 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9186 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6443 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2376 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.017 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.9366 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8655 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.0541 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0119 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9876 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9314 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0681 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.047 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) -179.9743 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9535 -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 0.433740D+01 0.110246D+02 0.367740D+02 x -0.647043D-02 -0.164462D-01 -0.548586D-01 y -0.361712D+01 -0.919380D+01 -0.306672D+02 z 0.239363D+01 0.608399D+01 0.202940D+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 0.636541D+03 0.943256D+02 0.104951D+03 aniso 0.987424D+03 0.146321D+03 0.162804D+03 xx 0.208518D+03 0.308992D+02 0.343799D+02 yx -0.510167D+02 -0.755989D+01 -0.841151D+01 yy 0.503694D+03 0.746398D+02 0.830480D+02 zx -0.117850D+02 -0.174635D+01 -0.194308D+01 zy -0.254062D+03 -0.376481D+02 -0.418892D+02 zz 0.119741D+04 0.177438D+03 0.197426D+03 ---------------------------------------------------------------------- Dipole orientation: 16 4.12576645 17.83668562 -0.34028352 9 0.06632049 9.37069580 -10.49449377 9 5.34474068 18.20302323 -10.99948097 8 4.86054714 14.14806241 -4.09231999 1 3.06638034 13.95201200 -3.80581883 7 9.34175554 9.02837104 -8.01260662 7 9.06337214 12.71384798 -10.21076658 7 8.77006376 13.12725578 -7.68768717 7 3.36379820 21.91435820 -3.03643954 7 0.18782576 34.82728943 2.43191319 6 9.40629661 10.23461906 -10.28267296 6 8.91938531 10.91368260 -6.42745725 6 8.09002094 15.59732962 -6.75333878 6 5.21945297 15.77254500 -6.18909953 6 3.72705096 14.82341254 -8.54897597 6 2.43737794 12.52415168 -8.44420094 6 1.31145661 11.59524089 -10.62403418 6 1.36052068 12.92952827 -12.89976158 6 2.68944588 15.17210736 -12.98446212 6 3.86363243 16.07616705 -10.86322450 6 4.48642436 18.40551071 -5.62316918 6 3.95398819 19.45743587 -3.29692840 6 3.43173925 20.58542608 1.12678226 6 3.09062626 22.56820698 -0.59998609 6 2.46875142 25.17854909 0.08316225 6 2.29623902 25.94201939 2.61588200 6 1.70946681 28.41710922 3.22911935 6 1.28299638 30.18626640 1.29993892 6 1.45311667 29.44201862 -1.24120721 6 2.04105146 26.96318771 -1.83140842 6 0.68124758 32.73559035 1.92174922 1 9.73336992 9.26343117 -12.05072451 1 8.71597628 10.79627667 -4.39973431 1 2.37538179 11.40103221 -6.73400379 1 0.29644185 12.19037555 -14.49899459 1 4.38506250 19.70557450 -7.20541322 1 3.28248888 20.65517462 3.16406398 1 2.63059582 24.60327904 4.13255601 1 1.58143889 28.99580305 5.19064682 1 1.12308534 30.81283592 -2.72876745 1 2.17739120 26.37106396 -3.78848436 1 8.62877376 16.97922392 -8.17807700 1 9.11277260 15.97741064 -5.00006398 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.433740D+01 0.110246D+02 0.367740D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.433740D+01 0.110246D+02 0.367740D+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 0.636541D+03 0.943256D+02 0.104951D+03 aniso 0.987424D+03 0.146321D+03 0.162804D+03 xx 0.208567D+03 0.309065D+02 0.343881D+02 yx -0.369216D+02 -0.547121D+01 -0.608754D+01 yy 0.752353D+03 0.111487D+03 0.124046D+03 zx 0.374809D+02 0.555409D+01 0.617976D+01 zy 0.418599D+03 0.620300D+02 0.690177D+02 zz 0.948701D+03 0.140583D+03 0.156420D+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,2.1759604872,5.357287606 ,7.7752205574\F,0.0394045491,7.3677328585,1.0706315806\F,2.8292720574, 10.1676608308,4.8250365281\O,2.5693158051,5.9355577165,5.0523003899\H, 1.6197419828,5.7526328926,5.0480340099\N,4.9459323437,6.1685706975,1.6 516725386\N,4.7987902265,8.2150123347,2.6359254342\N,4.6414112102,7.22 24287821,3.5549471833\N,1.7731434034,7.7382336642,8.7867377486\N,0.082 6989236,9.0973747632,16.079638555\C,4.9813662712,7.5225867236,1.521112 5285\C,4.7203728484,6.0197927912,2.9462399233\C,4.2797631371,7.5317278 185,4.9173132348\C,2.7602064148,7.3351149176,5.1571448844\C,1.97272796 99,8.099986083,4.0479582081\C,1.2911560493,7.3828397722,3.0628728555\C ,0.6974598394,8.0740076929,2.0154774293\C,0.7246538549,9.4679200133,1. 9397558241\C,1.4270053085,10.1596379408,2.9057208388\C,2.0462991316,9. 4870505201,3.925075857\C,2.3707412396,7.8545889894,6.4837640383\C,2.08 67059446,7.1354389062,7.6268920972\C,1.8063734561,5.5128835474,9.41612 10112\C,1.6263865019,6.8540859378,9.78658467\C,1.2956583497,7.31517770 82,11.1375389942\C,1.2020456108,6.4205178371,12.2139541031\C,0.8900055 062,6.8729485651,13.4848331111\C,0.6650998174,8.2411268881,13.70184663 54\C,0.7574452046,9.1451199144,12.6314517865\C,1.0700839196,8.68143032 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