Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_M06L_chloroform.com Output=isavuconazole_2113413_M06L_chloroform.log Initial command: /opt/g16/l1.exe "/tmp/Gau-14574.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= 14576. 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=chloroform) ---------------------------------------------------------------------- 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=7,74=-53,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 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=7,74=-53,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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 12 forward-backward iterations EnCoef did 23 forward-backward iterations Rare condition: small coef for last iteration: -0.222D-15 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Restarting incremental Fock formation. Error on total polarization charges = 0.00793 SCF Done: E(RM06L) = -1754.61072113 A.U. after 26 cycles NFock= 26 Conv=0.56D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.60512 -24.53296 -24.53284 -19.02963 -14.28496 Alpha occ. eigenvalues -- -14.21928 -14.21801 -14.20077 -14.18829 -10.17605 Alpha occ. eigenvalues -- -10.15859 -10.15537 -10.14950 -10.13871 -10.13143 Alpha occ. eigenvalues -- -10.13108 -10.12986 -10.12227 -10.11575 -10.11512 Alpha occ. eigenvalues -- -10.11075 -10.10940 -10.10232 -10.10062 -10.09946 Alpha occ. eigenvalues -- -10.09678 -10.09103 -10.08151 -10.07859 -10.06369 Alpha occ. eigenvalues -- -7.95804 -5.86947 -5.86535 -5.86170 -1.20739 Alpha occ. eigenvalues -- -1.20283 -1.05090 -1.04078 -0.95774 -0.88121 Alpha occ. eigenvalues -- -0.87703 -0.85205 -0.84098 -0.81719 -0.79937 Alpha occ. eigenvalues -- -0.79552 -0.77473 -0.74306 -0.74160 -0.71844 Alpha occ. eigenvalues -- -0.71302 -0.68538 -0.63977 -0.62696 -0.60209 Alpha occ. eigenvalues -- -0.59721 -0.58487 -0.57973 -0.56759 -0.55822 Alpha occ. eigenvalues -- -0.54401 -0.53389 -0.51674 -0.50944 -0.50423 Alpha occ. eigenvalues -- -0.49367 -0.48112 -0.46874 -0.46509 -0.45913 Alpha occ. eigenvalues -- -0.44588 -0.43552 -0.42832 -0.42724 -0.42044 Alpha occ. eigenvalues -- -0.41919 -0.41063 -0.40911 -0.40288 -0.39888 Alpha occ. eigenvalues -- -0.39443 -0.39104 -0.38756 -0.38286 -0.38073 Alpha occ. eigenvalues -- -0.37217 -0.35628 -0.35406 -0.34086 -0.33996 Alpha occ. eigenvalues -- -0.33705 -0.33388 -0.32920 -0.32173 -0.31199 Alpha occ. eigenvalues -- -0.30454 -0.29877 -0.29470 -0.28488 -0.27447 Alpha occ. eigenvalues -- -0.27213 -0.26079 -0.25253 -0.24933 -0.24286 Alpha occ. eigenvalues -- -0.23887 -0.21681 -0.17944 Alpha virt. eigenvalues -- -0.16871 -0.09858 -0.05406 -0.04374 -0.03159 Alpha virt. eigenvalues -- 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-0.000000 3 F 0.000000 0.000000 0.000000 -0.000016 -0.000010 0.013937 4 O 0.000000 0.000000 0.002793 0.009011 -0.000000 0.002624 5 H 0.000000 0.000000 -0.000099 -0.001606 0.000000 0.000021 6 N 0.000000 -0.040071 -0.028028 0.000067 0.000000 -0.000000 7 N 0.000000 -0.046867 0.002729 -0.000054 -0.000002 -0.000005 8 N 0.000000 0.005065 -0.041268 0.000102 -0.000000 -0.000008 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000668 10 N 0.872398 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.404548 0.006046 -0.000029 0.000002 -0.000000 12 C 0.000000 0.006238 0.390455 0.000655 -0.000000 -0.000005 13 C 0.000000 -0.000125 0.002205 -0.000655 0.000001 -0.000508 14 C 0.000000 0.000001 -0.000155 -0.007227 0.000011 -0.025133 15 C -0.000000 -0.000007 0.000078 -0.040344 0.000618 -0.006877 16 C 0.000000 -0.000001 0.000020 0.363577 0.003809 -0.000192 17 C 0.000000 0.000005 -0.000001 -0.019426 -0.041125 0.000002 18 C 0.000000 0.000011 0.000000 0.004912 0.366826 -0.000011 19 C -0.000000 0.000003 0.000000 0.000198 -0.026766 0.000146 20 C 0.000000 0.000001 -0.000004 0.002560 0.001762 -0.000117 21 C -0.000000 -0.000000 0.000026 0.000411 0.000001 0.359384 22 C -0.000000 -0.000000 -0.000000 -0.000011 -0.000000 -0.030545 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000050 24 C -0.000007 0.000000 0.000000 -0.000000 0.000000 0.000334 25 C 0.000630 0.000000 -0.000000 -0.000000 0.000000 -0.000010 26 C 0.004723 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.039845 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.268825 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.039870 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004217 -0.000000 0.000000 0.000000 -0.000000 -0.000004 31 C 4.661500 0.000000 -0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.500475 -0.000097 0.000000 0.000000 0.000000 33 H -0.000000 -0.000097 0.470120 0.000043 0.000000 -0.000001 34 H -0.000000 0.000000 0.000043 0.529034 -0.000137 -0.000024 35 H 0.000000 0.000000 0.000000 -0.000137 0.523381 0.000000 36 H 0.000000 0.000000 -0.000001 -0.000024 0.000000 0.478323 37 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000001 38 H -0.000172 -0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.003425 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.003645 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000145 -0.000000 -0.000000 0.000000 -0.000000 0.000065 42 H 0.000000 -0.000020 -0.000103 -0.000004 -0.000000 0.000016 43 H 0.000000 0.000006 0.000543 -0.000011 -0.000000 0.000102 37 38 39 40 41 42 1 S -0.028076 0.000009 -0.000000 -0.000000 0.000069 -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 0.008889 4 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.002708 5 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000190 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000176 7 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.003313 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.031111 9 N 0.003550 -0.000012 0.000001 -0.000004 0.013869 0.000002 10 N 0.000000 -0.000000 0.000723 0.000692 -0.000000 0.000000 11 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000135 12 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.003515 13 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.383958 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.032079 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.005393 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000087 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 0.000067 20 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000481 21 C -0.000075 0.000000 0.000000 -0.000000 -0.000020 -0.001289 22 C 0.002805 -0.000002 -0.000000 0.000000 -0.000278 0.000255 23 C 0.362378 0.003675 0.000003 0.000002 0.000502 0.000000 24 C -0.008906 -0.008257 -0.000143 -0.000129 -0.009031 0.000000 25 C -0.003364 -0.035281 0.001425 0.001535 -0.035665 0.000000 26 C 0.001549 0.370523 -0.024746 0.000447 0.003612 0.000000 27 C 0.000077 -0.026505 0.375456 0.003331 0.000470 -0.000000 28 C -0.000000 0.002378 -0.035370 -0.036244 0.002397 0.000000 29 C 0.000001 0.000545 0.003234 0.375970 -0.030114 0.000000 30 C -0.000177 0.003797 0.000506 -0.024596 0.375405 0.000000 31 C 0.000000 -0.000172 -0.003425 -0.003645 -0.000145 0.000000 32 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000020 33 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000103 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 0.000016 37 H 0.448789 0.000668 0.000001 0.000000 -0.000006 0.000000 38 H 0.000668 0.536180 -0.003753 0.000016 -0.000144 0.000000 39 H 0.000001 -0.003753 0.499460 -0.000137 0.000016 0.000000 40 H 0.000000 0.000016 -0.000137 0.499607 -0.003438 0.000000 41 H -0.000006 -0.000144 0.000016 -0.003438 0.503614 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.493006 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018447 43 1 S 0.000684 2 F -0.000000 3 F 0.000124 4 O -0.001673 5 H -0.000192 6 N 0.000071 7 N 0.002604 8 N -0.036173 9 N -0.000020 10 N 0.000000 11 C -0.000260 12 C -0.001288 13 C 0.389664 14 C -0.039947 15 C 0.005400 16 C 0.000029 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000026 21 C -0.002642 22 C 0.001103 23 C -0.000004 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C 0.000000 32 H 0.000006 33 H 0.000543 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 -0.018447 43 H 0.516350 Mulliken charges: 1 1 S 0.365582 2 F -0.326748 3 F -0.334321 4 O -0.599638 5 H 0.359725 6 N -0.514074 7 N -0.296245 8 N -0.274231 9 N -0.514505 10 N -0.514378 11 C 0.192234 12 C 0.263535 13 C -0.081913 14 C 0.235098 15 C -0.018552 16 C -0.244605 17 C 0.416247 18 C -0.241192 19 C -0.157609 20 C 0.368539 21 C -0.133595 22 C 0.077838 23 C -0.386859 24 C 0.320314 25 C 0.064349 26 C -0.158425 27 C -0.136949 28 C 0.066213 29 C -0.131535 30 C -0.145895 31 C 0.274816 32 H 0.170833 33 H 0.194669 34 H 0.159930 35 H 0.171788 36 H 0.203665 37 H 0.220786 38 H 0.156334 39 H 0.186753 40 H 0.186594 41 H 0.178821 42 H 0.192651 43 H 0.183956 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.365582 2 F -0.326748 3 F -0.334321 4 O -0.239912 6 N -0.514074 7 N -0.296245 8 N -0.274231 9 N -0.514505 10 N -0.514378 11 C 0.363067 12 C 0.458204 13 C 0.294693 14 C 0.235098 15 C -0.018552 16 C -0.084675 17 C 0.416247 18 C -0.069404 19 C -0.157609 20 C 0.368539 21 C 0.070070 22 C 0.077838 23 C -0.166074 24 C 0.320314 25 C 0.064349 26 C -0.002090 27 C 0.049804 28 C 0.066213 29 C 0.055060 30 C 0.032926 31 C 0.274816 Electronic spatial extent (au): = 102097.6439 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0638 Y= -7.2434 Z= 3.5025 Tot= 8.0461 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.2225 YY= -282.0278 ZZ= -215.4268 XY= -10.1409 XZ= 31.1795 YZ= -46.2610 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.3365 YY= -55.4687 ZZ= 11.1322 XY= -10.1409 XZ= 31.1795 YZ= -46.2610 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1147.7434 YYY= -5228.8647 ZZZ= -5524.8780 XYY= -529.4229 XXY= -1396.3935 XXZ= -1162.9485 XZZ= -7.4861 YZZ= -2475.8427 YYZ= -2034.1668 XYZ= 150.0358 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7363.8538 YYYY= -76005.0486 ZZZZ= -115495.9185 XXXY= -8401.7658 XXXZ= -5595.2478 YYYX= -10138.7967 YYYZ= -37200.2871 ZZZX= -1808.8403 ZZZY= -53696.2371 XXYY= -12315.4428 XXZZ= -12553.2343 YYZZ= -36524.3963 XXYZ= -9058.5652 YYXZ= -1291.2597 ZZXY= -555.4777 N-N= 2.810349274074D+03 E-N=-9.728520412767D+03 KE= 1.743347570187D+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 -0.001047046 0.001462227 0.002909735 2 9 -0.001044463 -0.001928741 -0.002073714 3 9 0.001693044 0.001796448 0.001781564 4 8 -0.003930453 0.001490320 -0.000094484 5 1 0.004069349 -0.000313174 -0.000150255 6 7 0.000146433 0.001113512 -0.001760539 7 7 0.000316615 -0.001735186 -0.000145859 8 7 -0.000515982 -0.001223357 -0.001642616 9 7 -0.000177728 0.000643127 0.000817235 10 7 -0.000150392 0.000234732 0.000565015 11 6 0.000729559 0.002176275 -0.003908627 12 6 -0.000828846 -0.001365303 0.005190821 13 6 0.001519474 0.000620532 0.003516924 14 6 -0.000978390 -0.003600821 -0.000582260 15 6 0.001099075 0.000520159 0.001437836 16 6 0.000577485 -0.002135052 -0.001028906 17 6 0.000759526 0.002497072 0.002369188 18 6 -0.001551727 -0.002828051 -0.001174439 19 6 0.001843103 0.007755124 0.001401611 20 6 -0.003762676 -0.005478347 -0.004027866 21 6 0.000241866 0.001554018 0.001083344 22 6 0.000304567 -0.002292797 -0.001028269 23 6 0.000976291 -0.003086188 -0.002233110 24 6 -0.000181616 0.002332045 -0.000421017 25 6 -0.000212584 0.000273245 0.000537119 26 6 0.000429246 -0.002701645 -0.000389994 27 6 -0.000289106 -0.001476930 0.002120649 28 6 0.000230167 -0.000453963 -0.000810388 29 6 -0.000419724 0.003009508 0.000299426 30 6 0.000109302 0.000994455 -0.001011884 31 6 0.000314546 -0.000392964 -0.001230312 32 1 -0.000131787 -0.000530124 0.001096221 33 1 0.000203503 0.001753543 -0.000393726 34 1 -0.000367889 0.001396415 0.000759929 35 1 0.000744898 -0.000595817 0.000666855 36 1 0.000254249 -0.001102256 -0.000203227 37 1 0.000224666 0.001119441 -0.001114583 38 1 -0.000339870 0.001857406 0.000497441 39 1 0.000245686 0.000774566 -0.001571020 40 1 0.000306672 -0.001532649 -0.000578490 41 1 -0.000297771 -0.000569353 0.001595268 42 1 -0.000302964 -0.001398378 0.000097879 43 1 -0.000808309 0.001366928 -0.001168475 ------------------------------------------------------------------- Cartesian Forces: Max 0.007755124 RMS 0.001778757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004612728 RMS 0.000928371 Search for a local minimum. Step number 1 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.01091 0.01165 0.01220 Eigenvalues --- 0.01395 0.01395 0.01446 0.01567 0.01717 Eigenvalues --- 0.01753 0.01753 0.01799 0.01829 0.01927 Eigenvalues --- 0.02010 0.02044 0.02050 0.02122 0.02131 Eigenvalues --- 0.02152 0.02168 0.02169 0.02172 0.02173 Eigenvalues --- 0.02194 0.02204 0.02209 0.02213 0.02261 Eigenvalues --- 0.02283 0.02312 0.02315 0.02418 0.02453 Eigenvalues --- 0.02472 0.02512 0.04382 0.05509 0.05676 Eigenvalues --- 0.07106 0.07398 0.09344 0.12751 0.15949 Eigenvalues --- 0.15982 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17054 0.17568 0.22000 0.22000 0.22042 Eigenvalues --- 0.22964 0.23128 0.23309 0.23479 0.23649 Eigenvalues --- 0.23909 0.24000 0.24700 0.24784 0.24960 Eigenvalues --- 0.24964 0.24970 0.24973 0.24992 0.24999 Eigenvalues --- 0.25000 0.25000 0.26447 0.26595 0.27750 Eigenvalues --- 0.34099 0.34708 0.34810 0.34907 0.35010 Eigenvalues --- 0.35101 0.35132 0.35149 0.35187 0.35213 Eigenvalues --- 0.35357 0.35541 0.35609 0.35646 0.36261 Eigenvalues --- 0.39613 0.41429 0.41657 0.42096 0.42254 Eigenvalues --- 0.42624 0.44111 0.44218 0.45110 0.45141 Eigenvalues --- 0.46121 0.46160 0.46670 0.46851 0.48296 Eigenvalues --- 0.48539 0.49884 0.50257 0.51262 0.52777 Eigenvalues --- 0.53148 0.53150 0.53658 0.55246 0.56432 Eigenvalues --- 0.57698 0.61393 1.22432 RFO step: Lambda=-7.09219496D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03107281 RMS(Int)= 0.00025807 Iteration 2 RMS(Cart)= 0.00046884 RMS(Int)= 0.00000831 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38953 -0.00131 0.00000 -0.00499 -0.00499 3.38454 R2 3.21401 -0.00320 0.00000 -0.00906 -0.00906 3.20494 R3 2.53881 0.00297 0.00000 0.00525 0.00525 2.54406 R4 2.57162 0.00303 0.00000 0.00573 0.00573 2.57735 R5 1.83514 -0.00396 0.00000 -0.00745 -0.00745 1.82769 R6 2.68801 -0.00116 0.00000 -0.00276 -0.00276 2.68525 R7 2.57122 0.00030 0.00000 0.00092 0.00092 2.57214 R8 2.49092 0.00348 0.00000 0.00570 0.00570 2.49662 R9 2.57491 0.00081 0.00000 0.00121 0.00121 2.57612 R10 2.50203 0.00035 0.00000 0.00065 0.00065 2.50268 R11 2.55822 -0.00218 0.00000 -0.00425 -0.00425 2.55397 R12 2.72082 0.00143 0.00000 0.00361 0.00361 2.72443 R13 2.53329 0.00067 0.00000 0.00124 0.00124 2.53453 R14 2.54507 -0.00085 0.00000 -0.00143 -0.00143 2.54363 R15 2.20801 0.00063 0.00000 0.00051 0.00051 2.20853 R16 2.04697 -0.00122 0.00000 -0.00343 -0.00343 2.04354 R17 2.04639 -0.00173 0.00000 -0.00486 -0.00486 2.04154 R18 2.92688 0.00024 0.00000 0.00087 0.00087 2.92775 R19 2.06152 -0.00139 0.00000 -0.00399 -0.00399 2.05753 R20 2.07163 -0.00196 0.00000 -0.00573 -0.00573 2.06589 R21 2.95316 0.00043 0.00000 0.00159 0.00159 2.95475 R22 2.78811 -0.00007 0.00000 -0.00021 -0.00021 2.78790 R23 2.63833 -0.00059 0.00000 -0.00148 -0.00149 2.63684 R24 2.63674 0.00036 0.00000 0.00078 0.00078 2.63752 R25 2.62482 -0.00015 0.00000 -0.00052 -0.00053 2.62429 R26 2.05098 -0.00140 0.00000 -0.00395 -0.00395 2.04704 R27 2.64303 0.00034 0.00000 0.00075 0.00075 2.64377 R28 2.58854 0.00311 0.00000 0.00629 0.00629 2.59483 R29 2.05984 -0.00114 0.00000 -0.00327 -0.00327 2.05657 R30 2.57893 0.00120 0.00000 0.00249 0.00249 2.58142 R31 2.61369 -0.00096 0.00000 -0.00198 -0.00198 2.61170 R32 2.05330 -0.00113 0.00000 -0.00321 -0.00321 2.05010 R33 2.63832 0.00184 0.00000 0.00396 0.00396 2.64229 R34 2.04806 -0.00157 0.00000 -0.00441 -0.00441 2.04365 R35 2.76975 0.00004 0.00000 0.00010 0.00010 2.76985 R36 2.65009 0.00037 0.00000 0.00082 0.00082 2.65091 R37 2.65117 0.00065 0.00000 0.00143 0.00143 2.65260 R38 2.61643 -0.00043 0.00000 -0.00088 -0.00088 2.61555 R39 2.05659 -0.00193 0.00000 -0.00551 -0.00551 2.05108 R40 2.65179 0.00040 0.00000 0.00090 0.00090 2.65269 R41 2.05433 -0.00172 0.00000 -0.00488 -0.00488 2.04946 R42 2.65217 0.00034 0.00000 0.00075 0.00075 2.65292 R43 2.69363 -0.00070 0.00000 -0.00168 -0.00168 2.69195 R44 2.61608 -0.00067 0.00000 -0.00140 -0.00140 2.61468 R45 2.05461 -0.00163 0.00000 -0.00464 -0.00464 2.04997 R46 2.05373 -0.00162 0.00000 -0.00459 -0.00459 2.04914 A1 1.54605 0.00027 0.00000 0.00053 0.00051 1.54656 A2 1.87845 0.00178 0.00000 0.01109 0.01109 1.88954 A3 1.78035 0.00087 0.00000 0.00518 0.00518 1.78553 A4 1.77152 0.00181 0.00000 0.00658 0.00658 1.77810 A5 1.91379 -0.00013 0.00000 -0.00110 -0.00111 1.91268 A6 2.09627 0.00140 0.00000 0.00647 0.00646 2.10273 A7 2.26261 -0.00126 0.00000 -0.00425 -0.00426 2.25835 A8 1.95764 -0.00102 0.00000 -0.00364 -0.00365 1.95399 A9 2.02695 -0.00205 0.00000 -0.00836 -0.00836 2.01859 A10 2.14359 0.00108 0.00000 0.00452 0.00452 2.14811 A11 2.11260 0.00097 0.00000 0.00385 0.00385 2.11645 A12 1.93195 -0.00049 0.00000 -0.00223 -0.00223 1.92972 A13 2.21437 0.00076 0.00000 0.00430 0.00430 2.21867 A14 2.13686 -0.00027 0.00000 -0.00208 -0.00208 2.13478 A15 1.95107 -0.00068 0.00000 -0.00275 -0.00275 1.94832 A16 1.87751 0.00045 0.00000 0.00482 0.00482 1.88233 A17 1.91409 0.00006 0.00000 -0.00173 -0.00173 1.91235 A18 1.92528 0.00022 0.00000 0.00242 0.00242 1.92770 A19 1.88291 0.00019 0.00000 -0.00067 -0.00067 1.88224 A20 1.91303 -0.00025 0.00000 -0.00217 -0.00216 1.91087 A21 1.81719 -0.00013 0.00000 -0.00019 -0.00018 1.81701 A22 1.93543 0.00003 0.00000 0.00390 0.00389 1.93933 A23 1.95086 0.00068 0.00000 0.00641 0.00641 1.95726 A24 1.89793 0.00045 0.00000 0.00022 0.00020 1.89813 A25 1.94987 -0.00087 0.00000 -0.00831 -0.00832 1.94155 A26 1.91063 -0.00017 0.00000 -0.00203 -0.00206 1.90857 A27 2.09077 -0.00042 0.00000 -0.00126 -0.00126 2.08951 A28 2.10990 0.00092 0.00000 0.00409 0.00409 2.11399 A29 2.07533 -0.00049 0.00000 -0.00236 -0.00236 2.07296 A30 2.08697 -0.00053 0.00000 -0.00329 -0.00332 2.08365 A31 2.12180 -0.00017 0.00000 -0.00062 -0.00065 2.12115 A32 2.07158 0.00072 0.00000 0.00498 0.00495 2.07652 A33 2.07308 -0.00092 0.00000 -0.00323 -0.00325 2.06983 A34 2.08829 0.00010 0.00000 0.00081 0.00080 2.08909 A35 2.12067 0.00083 0.00000 0.00287 0.00286 2.12353 A36 2.03930 0.00149 0.00000 0.00710 0.00710 2.04640 A37 2.08332 -0.00081 0.00000 -0.00379 -0.00381 2.07951 A38 2.15922 -0.00067 0.00000 -0.00289 -0.00291 2.15630 A39 2.15486 -0.00461 0.00000 -0.01753 -0.01751 2.13735 A40 2.07313 -0.00124 0.00000 -0.00505 -0.00506 2.06807 A41 2.12134 -0.00207 0.00000 -0.00841 -0.00841 2.11293 A42 2.08675 0.00331 0.00000 0.01341 0.01342 2.10018 A43 2.23435 0.00012 0.00000 0.00055 0.00054 2.23490 A44 2.04667 -0.00020 0.00000 -0.00115 -0.00115 2.04552 A45 2.00205 0.00007 0.00000 0.00052 0.00052 2.00257 A46 1.96447 0.00063 0.00000 0.00249 0.00248 1.96694 A47 2.18343 0.00021 0.00000 0.00074 0.00074 2.18416 A48 2.13406 -0.00084 0.00000 -0.00346 -0.00346 2.13059 A49 1.95067 0.00023 0.00000 0.00079 0.00078 1.95145 A50 2.10044 -0.00040 0.00000 -0.00217 -0.00217 2.09826 A51 2.23205 0.00017 0.00000 0.00134 0.00134 2.23339 A52 2.00580 -0.00011 0.00000 -0.00026 -0.00027 2.00553 A53 2.09083 0.00080 0.00000 0.00313 0.00313 2.09396 A54 2.18653 -0.00069 0.00000 -0.00284 -0.00284 2.18369 A55 2.12509 -0.00105 0.00000 -0.00424 -0.00424 2.12085 A56 2.08500 0.00042 0.00000 0.00160 0.00160 2.08660 A57 2.07309 0.00063 0.00000 0.00264 0.00264 2.07573 A58 2.11007 -0.00042 0.00000 -0.00170 -0.00170 2.10837 A59 2.09953 0.00047 0.00000 0.00246 0.00246 2.10199 A60 2.07359 -0.00005 0.00000 -0.00077 -0.00077 2.07282 A61 2.09340 -0.00050 0.00000 -0.00206 -0.00206 2.09134 A62 2.10315 -0.00018 0.00000 -0.00166 -0.00166 2.10149 A63 2.08663 0.00068 0.00000 0.00372 0.00372 2.09035 A64 2.08653 0.00115 0.00000 0.00474 0.00474 2.09127 A65 2.09630 -0.00045 0.00000 -0.00186 -0.00186 2.09444 A66 2.10036 -0.00070 0.00000 -0.00288 -0.00288 2.09748 A67 2.09547 -0.00082 0.00000 -0.00355 -0.00355 2.09192 A68 2.08555 0.00076 0.00000 0.00396 0.00396 2.08951 A69 2.10216 0.00006 0.00000 -0.00041 -0.00041 2.10176 A70 2.10781 -0.00004 0.00000 -0.00007 -0.00007 2.10774 A71 2.07015 0.00062 0.00000 0.00377 0.00377 2.07393 A72 2.10522 -0.00058 0.00000 -0.00370 -0.00370 2.10152 A73 3.13989 0.00005 0.00000 0.00274 0.00274 3.14263 A74 3.14150 0.00001 0.00000 0.00050 0.00050 3.14200 D1 -0.01264 -0.00013 0.00000 -0.00867 -0.00867 -0.02131 D2 3.07643 -0.00024 0.00000 -0.01384 -0.01386 3.06257 D3 0.00398 0.00012 0.00000 0.00867 0.00866 0.01265 D4 3.13707 0.00008 0.00000 0.00434 0.00434 3.14141 D5 -2.98737 -0.00041 0.00000 -0.00279 -0.00279 -2.99016 D6 -0.94907 0.00006 0.00000 -0.00080 -0.00081 -0.94988 D7 1.18823 0.00035 0.00000 0.00390 0.00392 1.19215 D8 0.00477 -0.00009 0.00000 -0.00268 -0.00267 0.00211 D9 3.13619 -0.00006 0.00000 -0.00238 -0.00238 3.13381 D10 -0.01520 0.00008 0.00000 0.00347 0.00348 -0.01172 D11 3.12956 0.00015 0.00000 0.00523 0.00524 3.13480 D12 -0.01632 -0.00001 0.00000 0.00148 0.00149 -0.01483 D13 -3.01711 0.00002 0.00000 -0.00552 -0.00555 -3.02265 D14 0.00720 0.00005 0.00000 0.00074 0.00073 0.00792 D15 -3.12442 0.00001 0.00000 0.00044 0.00044 -3.12398 D16 0.02103 -0.00008 0.00000 -0.00342 -0.00342 0.01762 D17 -3.12357 -0.00015 0.00000 -0.00508 -0.00506 -3.12863 D18 3.00431 0.00019 0.00000 0.00562 0.00561 3.00992 D19 -0.14028 0.00012 0.00000 0.00397 0.00396 -0.13633 D20 1.70015 0.00027 0.00000 0.01484 0.01484 1.71499 D21 -0.41598 0.00012 0.00000 0.01035 0.01036 -0.40563 D22 -2.49548 0.00011 0.00000 0.01111 0.01111 -2.48436 D23 -1.26897 0.00012 0.00000 0.00569 0.00569 -1.26328 D24 2.89809 -0.00003 0.00000 0.00120 0.00120 2.89928 D25 0.81859 -0.00003 0.00000 0.00195 0.00195 0.82055 D26 0.01800 0.00009 0.00000 0.00613 0.00612 0.02412 D27 -3.07276 0.00017 0.00000 0.01100 0.01098 -3.06178 D28 -0.01531 0.00001 0.00000 0.00064 0.00064 -0.01467 D29 3.13377 -0.00005 0.00000 -0.00340 -0.00341 3.13036 D30 1.19647 -0.00024 0.00000 -0.01825 -0.01826 1.17822 D31 -0.86776 -0.00042 0.00000 -0.02276 -0.02275 -0.89051 D32 -2.97847 0.00004 0.00000 -0.01509 -0.01509 -2.99356 D33 -2.99848 0.00003 0.00000 -0.01236 -0.01236 -3.01084 D34 1.22048 -0.00015 0.00000 -0.01686 -0.01686 1.20362 D35 -0.89023 0.00031 0.00000 -0.00920 -0.00919 -0.89943 D36 -0.90935 -0.00003 0.00000 -0.01399 -0.01399 -0.92335 D37 -2.97358 -0.00021 0.00000 -0.01849 -0.01849 -2.99208 D38 1.19889 0.00026 0.00000 -0.01083 -0.01083 1.18807 D39 -0.10129 0.00037 0.00000 0.04792 0.04792 -0.05337 D40 -3.11299 0.00033 0.00000 0.04387 0.04386 -3.06912 D41 1.88673 0.00049 0.00000 0.04992 0.04993 1.93665 D42 -1.12497 0.00045 0.00000 0.04587 0.04587 -1.07910 D43 -2.26180 -0.00040 0.00000 0.03855 0.03855 -2.22324 D44 1.00969 -0.00044 0.00000 0.03450 0.03450 1.04419 D45 0.22583 -0.00026 0.00000 -0.00777 -0.00778 0.21805 D46 -2.93210 -0.00036 0.00000 -0.01385 -0.01386 -2.94596 D47 -1.80263 0.00001 0.00000 -0.00630 -0.00629 -1.80892 D48 1.32263 -0.00008 0.00000 -0.01238 -0.01237 1.31026 D49 2.37725 0.00013 0.00000 0.00015 0.00014 2.37739 D50 -0.78068 0.00003 0.00000 -0.00593 -0.00594 -0.78662 D51 -3.03128 -0.00015 0.00000 -0.00610 -0.00610 -3.03738 D52 0.02824 0.00023 0.00000 0.00962 0.00960 0.03784 D53 -0.01701 -0.00001 0.00000 -0.00165 -0.00166 -0.01868 D54 3.04251 0.00037 0.00000 0.01406 0.01404 3.05655 D55 -0.00890 0.00006 0.00000 0.00352 0.00352 -0.00538 D56 3.06647 0.00004 0.00000 0.00235 0.00233 3.06880 D57 -3.02173 0.00002 0.00000 -0.00056 -0.00057 -3.02230 D58 0.05365 -0.00000 0.00000 -0.00174 -0.00176 0.05189 D59 -3.13461 -0.00014 0.00000 -0.00631 -0.00628 -3.14089 D60 -0.04456 0.00011 0.00000 0.00397 0.00398 -0.04058 D61 0.08669 -0.00047 0.00000 -0.02132 -0.02133 0.06536 D62 -3.10644 -0.00021 0.00000 -0.01105 -0.01107 -3.11751 D63 -3.12644 0.00021 0.00000 0.00838 0.00838 -3.11805 D64 0.06886 0.00000 0.00000 0.00016 0.00017 0.06902 D65 0.06713 -0.00001 0.00000 -0.00187 -0.00187 0.06526 D66 -3.02076 -0.00022 0.00000 -0.01009 -0.01008 -3.03084 D67 -0.02965 -0.00005 0.00000 -0.00190 -0.00189 -0.03154 D68 3.05567 0.00018 0.00000 0.00670 0.00671 3.06238 D69 3.04315 0.00009 0.00000 0.00274 0.00273 3.04588 D70 -0.03034 0.00008 0.00000 0.00379 0.00379 -0.02656 D71 0.04143 -0.00013 0.00000 -0.00518 -0.00519 0.03625 D72 3.12565 -0.00021 0.00000 -0.01065 -0.01065 3.11500 D73 -3.08417 -0.00003 0.00000 0.00078 0.00078 -3.08339 D74 0.00004 -0.00011 0.00000 -0.00469 -0.00468 -0.00464 D75 0.00539 -0.00009 0.00000 -0.00739 -0.00739 -0.00200 D76 3.13902 -0.00003 0.00000 -0.00306 -0.00306 3.13596 D77 -3.12691 -0.00004 0.00000 -0.00263 -0.00262 -3.12953 D78 0.00673 0.00002 0.00000 0.00170 0.00170 0.00843 D79 -3.11724 0.00005 0.00000 0.00341 0.00341 -3.11383 D80 0.02362 0.00002 0.00000 0.00192 0.00192 0.02554 D81 0.03267 -0.00001 0.00000 -0.00110 -0.00110 0.03157 D82 -3.10966 -0.00004 0.00000 -0.00259 -0.00259 -3.11225 D83 -3.14087 -0.00003 0.00000 -0.00166 -0.00166 3.14065 D84 0.00376 -0.00003 0.00000 -0.00133 -0.00133 0.00243 D85 0.00145 -0.00001 0.00000 -0.00017 -0.00017 0.00127 D86 -3.13711 0.00000 0.00000 0.00015 0.00015 -3.13695 D87 3.14098 0.00004 0.00000 0.00176 0.00176 -3.14044 D88 -0.00063 0.00003 0.00000 0.00140 0.00140 0.00077 D89 -0.00132 0.00001 0.00000 0.00031 0.00031 -0.00101 D90 3.14025 -0.00000 0.00000 -0.00006 -0.00006 3.14019 D91 -0.00057 -0.00000 0.00000 -0.00016 -0.00016 -0.00073 D92 -3.14101 0.00001 0.00000 0.00022 0.00022 -3.14080 D93 3.13803 -0.00001 0.00000 -0.00048 -0.00048 3.13755 D94 -0.00241 -0.00000 0.00000 -0.00010 -0.00010 -0.00251 D95 -0.00046 0.00001 0.00000 0.00037 0.00037 -0.00009 D96 -3.14126 0.00001 0.00000 0.00064 0.00064 -3.14062 D97 3.14000 0.00000 0.00000 -0.00001 -0.00001 3.13999 D98 -0.00080 0.00001 0.00000 0.00026 0.00026 -0.00054 D99 0.00058 -0.00001 0.00000 -0.00024 -0.00024 0.00034 D100 -3.14100 0.00000 0.00000 0.00010 0.00010 -3.14090 D101 3.14138 -0.00001 0.00000 -0.00051 -0.00051 3.14087 D102 -0.00020 -0.00000 0.00000 -0.00017 -0.00017 -0.00037 D103 0.00031 -0.00000 0.00000 -0.00010 -0.00010 0.00022 D104 -3.14126 0.00001 0.00000 0.00027 0.00027 -3.14098 D105 -3.14128 -0.00001 0.00000 -0.00045 -0.00045 3.14146 D106 0.00033 -0.00000 0.00000 -0.00007 -0.00007 0.00026 Item Value Threshold Converged? Maximum Force 0.004613 0.000002 NO RMS Force 0.000928 0.000001 NO Maximum Displacement 0.134366 0.000006 NO RMS Displacement 0.031217 0.000004 NO Predicted change in Energy=-3.613503D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.202217 5.353812 7.776023 2 9 0 -0.011521 7.359386 1.113983 3 9 0 2.895135 10.173477 4.771122 4 8 0 2.579804 5.940954 5.050081 5 1 0 1.629281 5.762435 5.057401 6 7 0 4.940531 6.170811 1.648977 7 7 0 4.792080 8.216599 2.628902 8 7 0 4.649732 7.225551 3.554070 9 7 0 1.769483 7.731323 8.786284 10 7 0 0.055585 9.100666 16.070967 11 6 0 4.968300 7.524875 1.513380 12 6 0 4.728915 6.021904 2.944544 13 6 0 4.287057 7.540725 4.913349 14 6 0 2.770069 7.344855 5.159740 15 6 0 1.977624 8.109101 4.049439 16 6 0 1.267737 7.390158 3.087046 17 6 0 0.670159 8.068703 2.033002 18 6 0 0.720084 9.463383 1.934803 19 6 0 1.452788 10.134566 2.882502 20 6 0 2.084848 9.493690 3.910031 21 6 0 2.373112 7.857984 6.484735 22 6 0 2.092688 7.135426 7.629001 23 6 0 1.835327 5.508614 9.424595 24 6 0 1.634350 6.843503 9.788941 25 6 0 1.296182 7.307678 11.137489 26 6 0 1.179830 6.414371 12.212810 27 6 0 0.860846 6.869046 13.480572 28 6 0 0.651094 8.239834 13.698390 29 6 0 0.766100 9.142246 12.629154 30 6 0 1.085146 8.676485 11.365942 31 6 0 0.323788 8.712063 15.001894 32 1 0 5.131816 8.019919 0.565957 33 1 0 4.630816 5.092538 3.486554 34 1 0 1.221717 6.308091 3.107945 35 1 0 0.151429 9.960271 1.151155 36 1 0 2.305889 8.934634 6.599779 37 1 0 1.769668 4.630522 10.052436 38 1 0 1.342104 5.351467 12.064633 39 1 0 0.773252 6.172837 14.307505 40 1 0 0.604296 10.201302 12.799462 41 1 0 1.176803 9.365671 10.533804 42 1 0 4.573151 8.573799 5.104120 43 1 0 4.825692 6.880723 5.598482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.301078 0.000000 3 F 5.721778 5.453661 0.000000 4 O 2.813906 4.921360 4.253411 0.000000 5 H 2.808226 4.559938 4.598004 0.967170 0.000000 6 N 6.760662 5.120717 5.472913 4.146490 4.769540 7 N 6.433956 5.109244 3.466537 3.991846 4.682289 8 N 5.226723 5.263004 3.640068 2.858819 3.677478 9 N 2.619245 7.885082 4.832467 4.221523 4.219093 10 N 9.351633 15.058152 11.700447 11.739480 11.615461 11 C 7.182300 4.998551 4.682520 4.552140 5.178353 12 C 5.493063 5.254668 4.892310 3.009737 3.760216 13 C 4.162217 5.739847 2.981453 2.343646 3.201069 14 C 3.336412 4.909746 2.857932 1.420973 1.953439 15 C 4.639988 3.624316 2.371561 2.462675 2.577629 16 C 5.196774 2.351686 3.637500 2.770418 2.581181 17 C 6.534533 1.346259 4.108271 4.156540 3.922471 18 C 7.294185 2.373983 3.644143 5.056780 4.926893 19 C 6.882136 3.601872 2.376713 4.853344 4.886396 20 C 5.665533 4.094862 1.363875 3.763858 3.930174 21 C 2.822677 5.897461 2.927540 2.403322 2.642327 22 C 1.791022 6.850059 4.247487 2.883552 2.951775 23 C 1.695984 8.712203 6.673751 4.458423 4.379413 24 C 2.567779 8.844768 6.152789 4.915818 4.853473 25 C 3.992236 10.108582 7.162408 6.369628 6.282213 26 C 4.674948 11.202514 8.511867 7.313599 7.199090 27 C 6.052858 12.407013 9.534784 8.653863 8.530233 28 C 6.768274 12.632559 9.405893 9.154126 9.042181 29 C 6.321989 11.678290 8.206394 8.424971 8.336645 30 C 5.017521 10.394233 7.000621 7.043240 6.970327 31 C 8.186547 13.957659 10.649707 10.573894 10.454547 32 H 8.226526 5.214455 5.227233 5.562574 6.126750 33 H 4.936183 5.684979 5.520747 2.714972 3.453337 34 H 4.864461 2.569432 4.528542 2.398141 2.065001 35 H 8.325507 2.606250 4.547256 6.103568 5.921540 36 H 3.770489 6.160012 2.286029 3.382117 3.591598 37 H 2.427407 9.513952 7.738431 5.234225 5.123603 38 H 4.374012 11.215203 8.880259 7.147261 7.025145 39 H 6.735948 13.269996 10.556993 9.434898 9.298690 40 H 7.161456 12.041850 8.348830 9.061242 8.982964 41 H 4.975122 9.704139 6.067431 6.615762 6.571075 42 H 4.809232 6.198000 2.342136 3.302760 4.070912 43 H 3.735742 6.613507 3.905613 2.495581 3.429342 6 7 8 9 10 6 N 0.000000 7 N 2.273222 0.000000 8 N 2.196911 1.363221 0.000000 9 N 7.964415 6.876404 5.993973 0.000000 10 N 15.506146 14.279533 13.464582 7.607835 0.000000 11 C 1.361119 1.324359 2.086982 7.947968 15.444780 12 C 1.321154 2.218176 1.351502 6.768034 14.269610 13 C 3.599975 2.435273 1.441704 4.623216 12.034584 14 C 4.291241 3.354640 2.474984 3.781845 11.380078 15 C 4.277617 3.154465 2.857659 4.756442 12.214523 16 C 4.128471 3.648822 3.418055 5.731445 13.152086 17 C 4.688875 4.167398 4.342989 6.850486 14.089255 18 C 5.360495 4.314788 4.803337 7.144513 14.156421 19 C 5.421926 3.859246 4.374222 6.382047 13.302509 20 C 4.930397 3.255973 3.442353 5.194540 12.335346 21 C 5.729115 4.565902 3.764542 2.382759 9.940374 22 C 6.693383 5.784171 4.811617 1.341216 8.903862 23 C 8.398871 7.890311 6.732891 2.313484 7.761738 24 C 8.811491 7.944986 6.936289 1.346033 6.859383 25 C 10.227689 9.243564 8.292243 2.435498 5.393801 26 C 11.215916 10.399407 9.363334 3.717947 4.833786 27 C 12.534672 11.620208 10.631002 4.858547 3.512651 28 C 12.956408 11.818708 10.951033 5.063414 2.593219 29 C 12.116914 10.819906 10.055520 4.214870 3.514632 30 C 10.749968 9.502037 8.708435 2.831304 4.834996 31 C 14.355232 13.164423 12.327863 6.456446 1.168701 32 H 2.151446 2.099964 3.129256 8.886076 16.350580 33 H 2.152972 3.243660 2.134166 6.575526 13.977313 34 H 3.997126 4.076687 3.576598 5.879555 13.311584 35 H 6.127262 5.172985 5.786832 8.116742 14.944862 36 H 6.252240 4.739682 4.206057 2.552743 9.736264 37 H 9.112903 8.780876 7.566883 3.349345 7.690448 38 H 11.050154 10.447217 9.321067 4.073566 5.635809 39 H 13.326836 12.518694 11.479185 5.822820 3.492424 40 H 12.624624 11.176622 10.521309 4.854282 3.495029 41 H 10.164297 8.768013 8.084432 2.464992 5.655753 42 H 4.224611 2.510423 2.055795 4.704110 11.872562 43 H 4.014443 3.256393 2.080743 4.497334 11.719856 11 12 13 14 15 11 C 0.000000 12 C 2.089128 0.000000 13 C 3.467584 2.525520 0.000000 14 C 4.261522 3.239502 1.549299 0.000000 15 C 3.964475 3.625850 2.530391 1.563589 0.000000 16 C 4.023524 3.724537 3.531905 2.560296 1.395356 17 C 4.363458 4.636139 4.653720 3.835371 2.403563 18 C 4.688576 5.379040 5.029081 4.369304 2.808411 19 C 4.587353 5.258406 4.345738 3.834518 2.395768 20 C 4.234910 4.469513 3.109734 2.578526 1.395714 21 C 5.617859 4.631841 2.496617 1.475292 2.479947 22 C 6.769168 5.489422 3.514866 2.569037 3.711407 23 C 8.744607 7.115292 5.521937 4.736508 5.972862 24 C 8.947871 7.556264 5.594137 4.792777 5.887398 25 C 10.303160 8.975590 6.909382 6.156882 7.165688 26 C 11.404540 9.932311 8.012843 7.289750 8.375512 27 C 12.669450 11.255554 9.251344 8.550308 9.577640 28 C 12.946966 11.712944 9.533411 8.843053 9.740587 29 C 11.993115 10.919346 8.631086 7.939688 8.726207 30 C 10.652609 9.552162 7.292334 6.567278 7.392540 31 C 14.315059 13.115708 10.902214 10.233354 11.093016 32 H 1.081395 3.132422 4.454556 5.209262 4.700163 33 H 3.150171 1.080334 2.854388 3.366729 4.056590 34 H 4.249716 3.522647 3.764994 2.771666 2.168280 35 H 5.409677 6.299234 6.091940 5.455862 3.893824 36 H 5.911625 5.264579 2.951619 2.194669 2.700647 37 H 9.566819 7.824016 6.420027 5.683914 6.941162 38 H 11.366704 9.751718 8.037815 7.327362 8.500104 39 H 13.532039 12.032744 10.122653 9.436233 10.508451 40 H 12.392879 11.471672 9.101219 8.438911 9.100892 41 H 9.956507 9.021926 6.677845 5.958418 6.653365 42 H 3.761622 3.346670 1.088800 2.182774 2.839905 43 H 4.138035 2.791115 1.093223 2.152557 3.466979 16 17 18 19 20 16 C 0.000000 17 C 1.388716 0.000000 18 C 2.434307 1.399024 0.000000 19 C 2.758235 2.366844 1.373126 0.000000 20 C 2.402045 2.748667 2.401046 1.366030 0.000000 21 C 3.603471 4.770993 5.100165 4.359576 3.063941 22 C 4.623287 5.848914 6.302961 5.650979 4.403659 23 C 6.635276 7.908686 8.542888 8.021518 6.808341 24 C 6.734139 7.911091 8.329894 7.652644 6.464365 25 C 8.050915 9.157660 9.469338 8.727006 7.591890 26 C 9.178205 10.325941 10.730576 10.048333 8.901539 27 C 10.414533 11.511837 11.834490 11.105544 9.999109 28 C 10.663152 11.666659 11.827249 11.009821 9.971950 29 C 9.714591 10.650828 10.699270 9.821073 8.825289 30 C 8.380220 9.361911 9.470948 8.615678 7.566891 31 C 12.025060 12.989459 13.094670 12.254706 11.257962 32 H 4.656565 4.696912 4.839494 4.834599 4.758029 33 H 4.092550 5.163058 6.066798 5.990558 5.102100 34 H 1.083246 2.135292 3.403493 3.840068 3.396523 35 H 3.405774 2.150527 1.088288 2.172896 3.401059 36 H 3.975231 4.927565 4.955436 3.998220 2.756111 37 H 7.508940 8.794392 9.505480 9.044494 7.840847 38 H 9.206458 10.414822 10.950261 10.353832 9.176450 39 H 11.297127 12.420481 12.802901 12.111472 10.993444 40 H 10.132804 10.975836 10.890305 9.953416 9.039621 41 H 7.704876 8.614084 8.611675 7.694789 6.686950 42 H 4.049118 4.992017 5.067747 4.136212 2.909244 43 H 4.384733 5.602892 6.078544 5.416689 4.146166 21 22 23 24 25 21 C 0.000000 22 C 1.382053 0.000000 23 C 3.801516 2.436577 0.000000 24 C 3.534504 2.227248 1.398237 0.000000 25 C 4.807362 3.601886 2.541912 1.465742 0.000000 26 C 6.026507 4.729116 3.004033 2.503175 1.402801 27 C 7.225419 5.985756 4.387634 3.771883 2.423211 28 C 7.426168 6.335251 5.208387 4.266184 2.800584 29 C 6.479637 5.548756 4.961424 3.755648 2.423157 30 C 5.114194 4.165901 3.790383 2.479593 1.403694 31 C 8.801771 7.744311 6.607049 5.690692 4.225100 32 H 6.532121 7.739846 9.780029 9.933763 11.268392 33 H 4.661974 5.270232 6.576337 7.194773 8.635012 34 H 3.889805 4.677929 6.396541 6.715104 8.091865 35 H 6.148379 7.328760 9.544766 9.301862 10.395844 36 H 1.084864 2.083724 4.465269 3.872280 4.925171 37 H 4.848623 3.500275 1.081454 2.232717 2.927234 38 H 6.203295 4.839496 2.690310 2.736852 2.165288 39 H 8.160576 6.875311 5.041032 4.648516 3.407392 40 H 6.963880 6.192623 5.909864 4.625913 3.407920 41 H 4.483217 3.775012 4.067049 2.669364 2.148027 42 H 2.694190 3.820554 5.963014 5.794654 6.981628 43 H 2.784894 3.414263 5.046198 5.267447 6.581818 26 27 28 29 30 26 C 0.000000 27 C 1.384088 0.000000 28 C 2.412224 1.403744 0.000000 29 C 2.790308 2.429265 1.403867 0.000000 30 C 2.417294 2.790843 2.412339 1.383629 0.000000 31 C 3.713648 2.449401 1.424518 2.451651 3.714981 32 H 12.403433 13.651116 13.877537 12.877881 11.551895 33 H 9.476502 10.828159 11.402861 10.720228 9.354207 34 H 9.105581 10.394050 10.780295 9.944518 8.591999 35 H 11.661527 12.730807 12.674489 11.523517 10.337398 36 H 6.255066 7.328036 7.321979 6.226349 4.926780 37 H 2.863083 4.193932 5.250840 5.291718 4.308560 38 H 1.085383 2.130619 3.389590 3.875626 3.407337 39 H 2.147415 1.084527 2.158337 3.410909 3.875348 40 H 3.875080 3.410815 2.158152 1.084797 2.147386 41 H 3.395474 3.875101 3.399778 2.146879 1.084358 42 H 8.167694 9.319460 9.452806 8.452390 7.168482 43 H 7.566977 8.823122 9.213195 8.427641 7.104931 31 32 33 34 35 31 C 0.000000 32 H 15.231299 0.000000 33 H 12.816181 4.165388 0.000000 34 H 12.167636 4.967991 3.639075 0.000000 35 H 13.907937 5.376958 7.015256 4.279364 0.000000 36 H 8.635613 6.725293 5.464353 4.501895 5.948204 37 H 6.576221 10.620045 7.177077 7.165225 10.500368 38 H 4.577999 12.397666 9.190544 9.008434 11.906418 39 H 2.670555 14.534061 11.538666 11.209351 13.704775 40 H 2.673429 13.225563 11.359691 10.462495 11.659599 41 H 4.595505 10.807920 8.936084 8.030827 9.457221 42 H 10.772285 4.605846 3.839143 4.511126 6.090966 43 H 10.585136 5.168925 2.774134 4.418067 7.149201 36 37 38 39 40 36 H 0.000000 37 H 5.543804 0.000000 38 H 6.605498 2.179796 0.000000 39 H 8.329798 4.634349 2.455344 0.000000 40 H 6.552552 6.319639 4.960367 4.304796 0.000000 41 H 4.115480 4.796336 4.299372 4.959623 2.481784 42 H 2.740014 6.920606 8.322970 10.242370 8.810157 43 H 3.401552 5.851530 7.502342 9.631742 8.983349 41 42 43 41 H 0.000000 42 H 6.453193 0.000000 43 H 6.621689 1.781762 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): 0.3432964 0.0570106 0.0543200 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 2809.1057439343 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14576.chk" B after Tr= -0.047131 0.017451 -0.009907 Rot= 0.999999 -0.000254 -0.000182 0.001436 Ang= -0.17 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= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2150. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3398 688. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2150. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3214 1063. Rare condition: small coef for last iteration: 0.000D+00 Restarting incremental Fock formation. Error on total polarization charges = 0.00791 SCF Done: E(RM06L) = -1754.61102833 A.U. after 21 cycles NFock= 21 Conv=0.29D-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 0.000266291 0.001051539 0.001081248 2 9 -0.000719965 -0.000614210 -0.000783711 3 9 0.000520329 0.000935103 0.001870828 4 8 -0.000323209 0.001719865 0.000544887 5 1 0.000379322 -0.000064361 0.000160981 6 7 0.000441205 -0.000849119 -0.000759025 7 7 -0.000019631 0.001054011 0.001031369 8 7 -0.000099786 0.000657379 -0.002287177 9 7 -0.000178150 -0.000224492 0.001115929 10 7 -0.000025238 -0.000045389 0.000079566 11 6 -0.000413685 -0.001119717 0.001627015 12 6 -0.000114339 0.000402839 0.000056662 13 6 0.000611594 -0.000038112 0.001088123 14 6 -0.000152310 -0.001839342 -0.001110613 15 6 0.000861606 0.000368535 0.001164255 16 6 -0.000125330 -0.000230171 -0.000514125 17 6 0.000812409 0.001689271 0.000688274 18 6 -0.000526583 -0.002700808 -0.000163900 19 6 0.000834984 0.003617253 0.000435198 20 6 -0.002035577 -0.003363716 -0.001916398 21 6 0.000018492 0.000202416 -0.000093426 22 6 0.000042635 -0.001035523 -0.001192722 23 6 -0.000223719 -0.000984157 -0.001318501 24 6 0.000157907 0.001570032 0.000110329 25 6 -0.000008817 0.000120790 0.000181147 26 6 0.000106470 -0.000177315 -0.000382758 27 6 -0.000117803 0.000300325 0.000437310 28 6 0.000093734 -0.000419263 -0.000274294 29 6 -0.000122453 0.000272607 0.000367506 30 6 0.000148296 -0.000564922 -0.000433216 31 6 -0.000015445 0.000209296 0.000049135 32 1 -0.000070392 -0.000047209 0.000174834 33 1 -0.000054646 0.000002124 -0.000146148 34 1 -0.000176975 0.000143634 -0.000221210 35 1 -0.000041806 -0.000025472 -0.000093720 36 1 0.000272848 0.000480145 -0.000329222 37 1 -0.000048806 -0.000054949 -0.000008007 38 1 -0.000021900 0.000045656 0.000037587 39 1 -0.000006092 0.000021305 -0.000010222 40 1 0.000000037 -0.000051298 -0.000013887 41 1 -0.000015613 0.000102652 -0.000016165 42 1 -0.000056483 -0.000448167 -0.000104765 43 1 0.000146592 -0.000069065 -0.000128971 ------------------------------------------------------------------- Cartesian Forces: Max 0.003617253 RMS 0.000838427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002103239 RMS 0.000459434 Search for a local minimum. Step number 2 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.07D-04 DEPred=-3.61D-04 R= 8.50D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 5.0454D-01 4.1435D-01 Trust test= 8.50D-01 RLast= 1.38D-01 DXMaxT set to 4.14D-01 ITU= 1 0 Eigenvalues --- 0.00227 0.00384 0.01079 0.01161 0.01220 Eigenvalues --- 0.01372 0.01395 0.01508 0.01568 0.01694 Eigenvalues --- 0.01753 0.01756 0.01799 0.01829 0.01919 Eigenvalues --- 0.02009 0.02044 0.02049 0.02086 0.02122 Eigenvalues --- 0.02131 0.02160 0.02167 0.02172 0.02172 Eigenvalues --- 0.02183 0.02209 0.02212 0.02216 0.02254 Eigenvalues --- 0.02284 0.02304 0.02404 0.02439 0.02455 Eigenvalues --- 0.02476 0.02546 0.04402 0.05499 0.05527 Eigenvalues --- 0.07000 0.07381 0.09323 0.12728 0.13848 Eigenvalues --- 0.15976 0.15987 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16103 Eigenvalues --- 0.16724 0.17302 0.18931 0.22001 0.22004 Eigenvalues --- 0.22114 0.22971 0.23477 0.23502 0.23648 Eigenvalues --- 0.23705 0.24087 0.24492 0.24757 0.24903 Eigenvalues --- 0.24966 0.24979 0.24984 0.24997 0.24999 Eigenvalues --- 0.25000 0.26357 0.26554 0.27289 0.27753 Eigenvalues --- 0.33577 0.34218 0.34742 0.34829 0.35023 Eigenvalues --- 0.35092 0.35137 0.35156 0.35189 0.35334 Eigenvalues --- 0.35441 0.35587 0.35612 0.35770 0.36264 Eigenvalues --- 0.39513 0.41412 0.41604 0.42076 0.42275 Eigenvalues --- 0.42693 0.43692 0.44179 0.45133 0.45179 Eigenvalues --- 0.46069 0.46414 0.46669 0.46923 0.48340 Eigenvalues --- 0.48433 0.48946 0.50489 0.51259 0.51744 Eigenvalues --- 0.53123 0.53504 0.53669 0.55181 0.56101 Eigenvalues --- 0.58402 0.62065 1.22420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.02066860D-03. DidBck=T Rises=F RFO-DIIS coefs: -0.69042 1.69042 Iteration 1 RMS(Cart)= 0.09872941 RMS(Int)= 0.00504656 Iteration 2 RMS(Cart)= 0.00868340 RMS(Int)= 0.00003550 Iteration 3 RMS(Cart)= 0.00006163 RMS(Int)= 0.00002157 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38454 -0.00083 0.00843 -0.01888 -0.01045 3.37409 R2 3.20494 -0.00095 0.01532 -0.03185 -0.01653 3.18842 R3 2.54406 0.00122 -0.00888 0.01898 0.01011 2.55417 R4 2.57735 0.00196 -0.00968 0.02190 0.01221 2.58956 R5 1.82769 -0.00036 0.01259 -0.02481 -0.01221 1.81547 R6 2.68525 -0.00170 0.00467 -0.01255 -0.00788 2.67737 R7 2.57214 0.00000 -0.00155 0.00302 0.00147 2.57361 R8 2.49662 -0.00053 -0.00963 0.01778 0.00815 2.50477 R9 2.57612 -0.00127 -0.00204 0.00174 -0.00030 2.57582 R10 2.50268 0.00018 -0.00110 0.00237 0.00127 2.50395 R11 2.55397 0.00009 0.00719 -0.01369 -0.00649 2.54747 R12 2.72443 0.00018 -0.00610 0.01212 0.00602 2.73045 R13 2.53453 0.00094 -0.00210 0.00555 0.00345 2.53798 R14 2.54363 -0.00049 0.00242 -0.00541 -0.00299 2.54064 R15 2.20853 0.00006 -0.00087 0.00172 0.00085 2.20937 R16 2.04354 -0.00018 0.00579 -0.01157 -0.00578 2.03776 R17 2.04154 -0.00007 0.00821 -0.01595 -0.00774 2.03380 R18 2.92775 0.00021 -0.00147 0.00348 0.00201 2.92976 R19 2.05753 -0.00046 0.00674 -0.01411 -0.00737 2.05016 R20 2.06589 0.00003 0.00969 -0.01853 -0.00884 2.05705 R21 2.95475 -0.00010 -0.00269 0.00483 0.00214 2.95689 R22 2.78790 -0.00037 0.00035 -0.00162 -0.00127 2.78663 R23 2.63684 0.00044 0.00251 -0.00406 -0.00156 2.63528 R24 2.63752 -0.00071 -0.00132 0.00114 -0.00014 2.63737 R25 2.62429 -0.00008 0.00089 -0.00192 -0.00107 2.62322 R26 2.04704 -0.00014 0.00667 -0.01316 -0.00649 2.04054 R27 2.64377 -0.00092 -0.00126 0.00068 -0.00061 2.64317 R28 2.59483 0.00156 -0.01063 0.02323 0.01261 2.60744 R29 2.05657 0.00008 0.00553 -0.01043 -0.00489 2.05167 R30 2.58142 0.00079 -0.00421 0.00950 0.00532 2.58675 R31 2.61170 -0.00021 0.00335 -0.00683 -0.00348 2.60822 R32 2.05010 0.00042 0.00542 -0.00934 -0.00392 2.04617 R33 2.64229 0.00087 -0.00670 0.01450 0.00779 2.65008 R34 2.04365 0.00004 0.00745 -0.01421 -0.00675 2.03690 R35 2.76985 -0.00005 -0.00017 0.00020 0.00003 2.76988 R36 2.65091 0.00002 -0.00139 0.00272 0.00133 2.65224 R37 2.65260 -0.00033 -0.00242 0.00400 0.00158 2.65418 R38 2.61555 0.00037 0.00149 -0.00218 -0.00069 2.61485 R39 2.05108 -0.00005 0.00932 -0.01803 -0.00870 2.04237 R40 2.65269 -0.00023 -0.00152 0.00248 0.00096 2.65365 R41 2.04946 -0.00002 0.00824 -0.01588 -0.00763 2.04183 R42 2.65292 -0.00001 -0.00127 0.00241 0.00114 2.65407 R43 2.69195 0.00018 0.00283 -0.00506 -0.00223 2.68972 R44 2.61468 0.00035 0.00236 -0.00390 -0.00154 2.61314 R45 2.04997 -0.00006 0.00784 -0.01520 -0.00736 2.04261 R46 2.04914 0.00007 0.00776 -0.01471 -0.00695 2.04219 A1 1.54656 0.00037 -0.00086 0.00283 0.00199 1.54856 A2 1.88954 0.00022 -0.01874 0.03705 0.01832 1.90785 A3 1.78553 -0.00120 -0.00875 0.01249 0.00374 1.78927 A4 1.77810 -0.00132 -0.01113 0.01634 0.00522 1.78332 A5 1.91268 0.00088 0.00187 -0.00070 0.00118 1.91386 A6 2.10273 -0.00035 -0.01092 0.01986 0.00892 2.11165 A7 2.25835 -0.00052 0.00721 -0.01553 -0.00835 2.25000 A8 1.95399 -0.00000 0.00617 -0.01153 -0.00534 1.94865 A9 2.01859 0.00143 0.01414 -0.02147 -0.00733 2.01125 A10 2.14811 -0.00067 -0.00764 0.01207 0.00443 2.15254 A11 2.11645 -0.00076 -0.00650 0.00939 0.00288 2.11933 A12 1.92972 0.00021 0.00377 -0.00654 -0.00276 1.92696 A13 2.21867 -0.00023 -0.00727 0.01292 0.00564 2.22431 A14 2.13478 0.00001 0.00351 -0.00641 -0.00291 2.13187 A15 1.94832 -0.00058 0.00466 -0.01156 -0.00690 1.94142 A16 1.88233 0.00008 -0.00815 0.01457 0.00644 1.88877 A17 1.91235 0.00011 0.00293 -0.00528 -0.00235 1.91000 A18 1.92770 0.00021 -0.00409 0.00853 0.00444 1.93214 A19 1.88224 0.00028 0.00114 -0.00012 0.00100 1.88324 A20 1.91087 -0.00008 0.00366 -0.00640 -0.00275 1.90812 A21 1.81701 -0.00037 0.00030 -0.00085 -0.00055 1.81646 A22 1.93933 0.00030 -0.00658 0.01595 0.00937 1.94870 A23 1.95726 0.00037 -0.01083 0.02204 0.01122 1.96849 A24 1.89813 0.00072 -0.00033 0.00448 0.00407 1.90220 A25 1.94155 -0.00014 0.01406 -0.02909 -0.01504 1.92651 A26 1.90857 -0.00082 0.00349 -0.01242 -0.00894 1.89962 A27 2.08951 0.00103 0.00213 0.00011 0.00219 2.09170 A28 2.11399 -0.00060 -0.00691 0.01165 0.00469 2.11868 A29 2.07296 -0.00041 0.00400 -0.00904 -0.00506 2.06790 A30 2.08365 -0.00023 0.00562 -0.01223 -0.00666 2.07699 A31 2.12115 0.00041 0.00110 -0.00002 0.00110 2.12224 A32 2.07652 -0.00018 -0.00836 0.01488 0.00653 2.08306 A33 2.06983 -0.00018 0.00549 -0.01120 -0.00568 2.06416 A34 2.08909 -0.00025 -0.00135 0.00167 0.00035 2.08944 A35 2.12353 0.00043 -0.00483 0.01055 0.00567 2.12920 A36 2.04640 0.00076 -0.01200 0.02614 0.01414 2.06054 A37 2.07951 -0.00045 0.00643 -0.01443 -0.00799 2.07152 A38 2.15630 -0.00031 0.00492 -0.01080 -0.00587 2.15044 A39 2.13735 -0.00210 0.02960 -0.06395 -0.03428 2.10307 A40 2.06807 -0.00101 0.00856 -0.01951 -0.01107 2.05700 A41 2.11293 -0.00051 0.01422 -0.02860 -0.01450 2.09842 A42 2.10018 0.00156 -0.02269 0.04944 0.02673 2.12691 A43 2.23490 -0.00002 -0.00091 0.00167 0.00075 2.23565 A44 2.04552 -0.00045 0.00195 -0.00621 -0.00427 2.04125 A45 2.00257 0.00046 -0.00088 0.00420 0.00332 2.00589 A46 1.96694 -0.00015 -0.00419 0.00764 0.00346 1.97041 A47 2.18416 -0.00013 -0.00124 0.00179 0.00053 2.18470 A48 2.13059 0.00028 0.00586 -0.01035 -0.00450 2.12609 A49 1.95145 0.00004 -0.00132 0.00253 0.00122 1.95267 A50 2.09826 -0.00005 0.00367 -0.00714 -0.00347 2.09479 A51 2.23339 0.00001 -0.00227 0.00458 0.00230 2.23570 A52 2.00553 -0.00025 0.00046 -0.00175 -0.00128 2.00425 A53 2.09396 0.00035 -0.00529 0.01137 0.00608 2.10004 A54 2.18369 -0.00010 0.00480 -0.00960 -0.00480 2.17889 A55 2.12085 0.00005 0.00717 -0.01356 -0.00639 2.11446 A56 2.08660 -0.00011 -0.00271 0.00480 0.00209 2.08869 A57 2.07573 0.00006 -0.00445 0.00875 0.00429 2.08002 A58 2.10837 -0.00003 0.00287 -0.00562 -0.00275 2.10562 A59 2.10199 0.00005 -0.00416 0.00821 0.00405 2.10604 A60 2.07282 -0.00002 0.00129 -0.00260 -0.00130 2.07152 A61 2.09134 -0.00005 0.00347 -0.00683 -0.00336 2.08799 A62 2.10149 0.00003 0.00281 -0.00525 -0.00244 2.09905 A63 2.09035 0.00002 -0.00628 0.01208 0.00579 2.09614 A64 2.09127 0.00007 -0.00801 0.01564 0.00763 2.09889 A65 2.09444 0.00002 0.00314 -0.00599 -0.00284 2.09160 A66 2.09748 -0.00009 0.00487 -0.00965 -0.00479 2.09269 A67 2.09192 -0.00004 0.00600 -0.01167 -0.00567 2.08625 A68 2.08951 0.00002 -0.00669 0.01291 0.00622 2.09572 A69 2.10176 0.00002 0.00069 -0.00123 -0.00054 2.10121 A70 2.10774 -0.00000 0.00012 -0.00026 -0.00014 2.10760 A71 2.07393 0.00007 -0.00638 0.01262 0.00625 2.08017 A72 2.10152 -0.00007 0.00626 -0.01236 -0.00610 2.09542 A73 3.14263 -0.00017 -0.00463 0.00050 -0.00413 3.13850 A74 3.14200 -0.00002 -0.00085 0.00071 -0.00014 3.14186 D1 -0.02131 0.00028 0.01466 -0.01114 0.00355 -0.01776 D2 3.06257 0.00022 0.02343 -0.02926 -0.00581 3.05676 D3 0.01265 -0.00030 -0.01465 0.01008 -0.00455 0.00809 D4 3.14141 -0.00008 -0.00733 0.00850 0.00115 -3.14062 D5 -2.99016 -0.00043 0.00472 -0.01771 -0.01299 -3.00315 D6 -0.94988 0.00035 0.00137 -0.00531 -0.00398 -0.95385 D7 1.19215 -0.00022 -0.00662 0.00613 -0.00046 1.19169 D8 0.00211 0.00012 0.00451 -0.00386 0.00065 0.00275 D9 3.13381 0.00007 0.00402 -0.00526 -0.00124 3.13257 D10 -0.01172 -0.00012 -0.00588 0.00688 0.00098 -0.01074 D11 3.13480 -0.00005 -0.00885 0.01489 0.00602 3.14082 D12 -0.01483 -0.00001 -0.00252 0.00488 0.00237 -0.01246 D13 -3.02265 0.00000 0.00937 -0.01924 -0.00991 -3.03257 D14 0.00792 -0.00007 -0.00123 -0.00070 -0.00193 0.00599 D15 -3.12398 -0.00002 -0.00075 0.00065 -0.00009 -3.12407 D16 0.01762 0.00010 0.00578 -0.00804 -0.00228 0.01534 D17 -3.12863 0.00003 0.00856 -0.01553 -0.00697 -3.13560 D18 3.00992 0.00013 -0.00947 0.02259 0.01309 3.02301 D19 -0.13633 0.00005 -0.00669 0.01511 0.00840 -0.12793 D20 1.71499 0.00004 -0.02509 0.04748 0.02238 1.73737 D21 -0.40563 0.00009 -0.01750 0.03442 0.01691 -0.38872 D22 -2.48436 0.00008 -0.01878 0.03657 0.01779 -2.46657 D23 -1.26328 -0.00007 -0.00961 0.01589 0.00627 -1.25701 D24 2.89928 -0.00002 -0.00202 0.00282 0.00080 2.90008 D25 0.82055 -0.00002 -0.00330 0.00497 0.00168 0.82222 D26 0.02412 -0.00017 -0.01034 0.00877 -0.00155 0.02257 D27 -3.06178 -0.00010 -0.01857 0.02581 0.00727 -3.05451 D28 -0.01467 -0.00006 -0.00109 -0.00090 -0.00199 -0.01665 D29 3.13036 0.00001 0.00576 -0.00883 -0.00306 3.12730 D30 1.17822 0.00023 0.03086 -0.02146 0.00940 1.18761 D31 -0.89051 -0.00026 0.03846 -0.04156 -0.00311 -0.89362 D32 -2.99356 0.00037 0.02550 -0.01095 0.01457 -2.97899 D33 -3.01084 0.00008 0.02090 -0.00495 0.01594 -2.99490 D34 1.20362 -0.00041 0.02850 -0.02506 0.00343 1.20705 D35 -0.89943 0.00022 0.01554 0.00555 0.02111 -0.87832 D36 -0.92335 0.00027 0.02366 -0.00785 0.01580 -0.90755 D37 -2.99208 -0.00022 0.03126 -0.02796 0.00330 -2.98878 D38 1.18807 0.00041 0.01830 0.00266 0.02097 1.20904 D39 -0.05337 -0.00062 -0.08100 -0.06990 -0.15090 -0.20428 D40 -3.06912 -0.00081 -0.07415 -0.09467 -0.16886 3.04520 D41 1.93665 -0.00049 -0.08440 -0.05967 -0.14403 1.79262 D42 -1.07910 -0.00068 -0.07755 -0.08444 -0.16199 -1.24108 D43 -2.22324 -0.00072 -0.06517 -0.10018 -0.16533 -2.38858 D44 1.04419 -0.00091 -0.05832 -0.12495 -0.18329 0.86090 D45 0.21805 -0.00017 0.01315 -0.02819 -0.01505 0.20300 D46 -2.94596 -0.00019 0.02343 -0.04793 -0.02451 -2.97046 D47 -1.80892 0.00015 0.01063 -0.02234 -0.01166 -1.82058 D48 1.31026 0.00013 0.02090 -0.04208 -0.02112 1.28914 D49 2.37739 -0.00012 -0.00024 -0.00142 -0.00171 2.37568 D50 -0.78662 -0.00014 0.01004 -0.02116 -0.01117 -0.79778 D51 -3.03738 0.00000 0.01031 -0.02222 -0.01192 -3.04931 D52 0.03784 -0.00005 -0.01623 0.02487 0.00862 0.04647 D53 -0.01868 0.00018 0.00281 0.00345 0.00620 -0.01248 D54 3.05655 0.00013 -0.02374 0.05053 0.02675 3.08330 D55 -0.00538 -0.00053 -0.00595 -0.00804 -0.01403 -0.01942 D56 3.06880 0.00017 -0.00394 0.01302 0.00904 3.07784 D57 -3.02230 -0.00082 0.00097 -0.03321 -0.03225 -3.05455 D58 0.05189 -0.00012 0.00297 -0.01215 -0.00918 0.04271 D59 -3.14089 0.00002 0.01062 -0.01973 -0.00914 3.13315 D60 -0.04058 -0.00005 -0.00672 0.00894 0.00217 -0.03840 D61 0.06536 0.00005 0.03606 -0.06506 -0.02903 0.03633 D62 -3.11751 -0.00002 0.01872 -0.03640 -0.01771 -3.13522 D63 -3.11805 -0.00014 -0.01417 0.01943 0.00522 -3.11283 D64 0.06902 -0.00005 -0.00028 -0.00164 -0.00193 0.06709 D65 0.06526 -0.00007 0.00315 -0.00925 -0.00612 0.05915 D66 -3.03084 0.00002 0.01705 -0.03031 -0.01327 -3.04411 D67 -0.03154 0.00012 0.00320 -0.00026 0.00293 -0.02861 D68 3.06238 0.00002 -0.01134 0.02177 0.01040 3.07279 D69 3.04588 0.00068 -0.00461 0.03324 0.02857 3.07445 D70 -0.02656 -0.00003 -0.00640 0.01117 0.00478 -0.02178 D71 0.03625 0.00009 0.00877 -0.01332 -0.00456 0.03169 D72 3.11500 0.00001 0.01800 -0.03244 -0.01444 3.10056 D73 -3.08339 0.00012 -0.00132 0.00613 0.00482 -3.07858 D74 -0.00464 0.00003 0.00792 -0.01299 -0.00507 -0.00971 D75 -0.00200 0.00028 0.01248 -0.00759 0.00489 0.00289 D76 3.13596 0.00021 0.00518 0.00085 0.00604 -3.14118 D77 -3.12953 0.00004 0.00443 -0.00575 -0.00133 -3.13087 D78 0.00843 -0.00003 -0.00287 0.00269 -0.00018 0.00825 D79 -3.11383 -0.00002 -0.00577 0.00948 0.00371 -3.11011 D80 0.02554 -0.00001 -0.00324 0.00515 0.00191 0.02745 D81 0.03157 0.00006 0.00185 0.00067 0.00252 0.03409 D82 -3.11225 0.00007 0.00438 -0.00367 0.00071 -3.11154 D83 3.14065 -0.00000 0.00281 -0.00516 -0.00235 3.13830 D84 0.00243 0.00000 0.00225 -0.00406 -0.00180 0.00062 D85 0.00127 -0.00001 0.00029 -0.00085 -0.00055 0.00072 D86 -3.13695 -0.00000 -0.00026 0.00026 -0.00000 -3.13696 D87 -3.14044 -0.00001 -0.00298 0.00524 0.00226 -3.13818 D88 0.00077 0.00000 -0.00236 0.00434 0.00198 0.00275 D89 -0.00101 -0.00000 -0.00052 0.00099 0.00047 -0.00054 D90 3.14019 0.00001 0.00010 0.00009 0.00019 3.14039 D91 -0.00073 0.00001 0.00027 -0.00021 0.00006 -0.00067 D92 -3.14080 0.00000 -0.00037 0.00079 0.00042 -3.14038 D93 3.13755 0.00001 0.00081 -0.00128 -0.00047 3.13708 D94 -0.00251 0.00000 0.00017 -0.00028 -0.00011 -0.00262 D95 -0.00009 -0.00000 -0.00063 0.00115 0.00052 0.00044 D96 -3.14062 -0.00000 -0.00109 0.00196 0.00087 -3.13975 D97 3.13999 0.00000 0.00002 0.00014 0.00016 3.14015 D98 -0.00054 0.00000 -0.00044 0.00095 0.00051 -0.00004 D99 0.00034 -0.00001 0.00041 -0.00101 -0.00060 -0.00026 D100 -3.14090 -0.00000 -0.00017 0.00013 -0.00004 -3.14095 D101 3.14087 -0.00001 0.00087 -0.00182 -0.00095 3.13992 D102 -0.00037 -0.00000 0.00029 -0.00068 -0.00039 -0.00076 D103 0.00022 0.00001 0.00017 -0.00007 0.00010 0.00032 D104 -3.14098 -0.00000 -0.00046 0.00084 0.00038 -3.14061 D105 3.14146 0.00000 0.00075 -0.00121 -0.00046 3.14100 D106 0.00026 -0.00000 0.00013 -0.00031 -0.00018 0.00008 Item Value Threshold Converged? Maximum Force 0.002103 0.000002 NO RMS Force 0.000459 0.000001 NO Maximum Displacement 0.680793 0.000006 NO RMS Displacement 0.101925 0.000004 NO Predicted change in Energy=-5.967874D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.140001 5.349836 7.778104 2 9 0 0.274746 7.401125 0.906969 3 9 0 2.534875 10.154385 5.034347 4 8 0 2.563562 5.909602 5.043477 5 1 0 1.624152 5.708550 5.050149 6 7 0 4.943297 6.157336 1.657971 7 7 0 4.805297 8.198170 2.640399 8 7 0 4.633178 7.207653 3.560831 9 7 0 1.752268 7.740522 8.774066 10 7 0 0.151749 9.115648 16.084619 11 6 0 4.991046 7.511628 1.522426 12 6 0 4.707801 6.006416 2.953591 13 6 0 4.263426 7.514425 4.923506 14 6 0 2.743650 7.310688 5.152403 15 6 0 1.953867 8.082216 4.043651 16 6 0 1.399265 7.382525 2.972409 17 6 0 0.798673 8.093745 1.942643 18 6 0 0.692860 9.488202 1.968454 19 6 0 1.269951 10.163488 3.024294 20 6 0 1.895601 9.476565 4.029501 21 6 0 2.348043 7.836451 6.472093 22 6 0 2.056727 7.126289 7.619171 23 6 0 1.785594 5.517751 9.419132 24 6 0 1.610906 6.861242 9.781256 25 6 0 1.294947 7.329708 11.133717 26 6 0 1.180495 6.430529 12.205257 27 6 0 0.885629 6.884689 13.478629 28 6 0 0.700072 8.258909 13.700019 29 6 0 0.812268 9.168656 12.635917 30 6 0 1.107149 8.701740 11.368162 31 6 0 0.398832 8.731128 15.008513 32 1 0 5.176767 8.006881 0.582725 33 1 0 4.593913 5.083121 3.494745 34 1 0 1.463105 6.306677 2.905593 35 1 0 0.132800 9.983073 1.180941 36 1 0 2.301780 8.913080 6.577742 37 1 0 1.712372 4.644785 10.047141 38 1 0 1.324437 5.370265 12.052944 39 1 0 0.800043 6.187188 14.299372 40 1 0 0.669448 10.225885 12.809765 41 1 0 1.196354 9.394335 10.543407 42 1 0 4.548081 8.540886 5.129309 43 1 0 4.795974 6.850002 5.601641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.409417 0.000000 3 F 5.546875 5.451960 0.000000 4 O 2.823283 4.957219 4.244890 0.000000 5 H 2.799377 4.674575 4.538184 0.960707 0.000000 6 N 6.779864 4.889415 5.759931 4.145619 4.767075 7 N 6.450800 4.915888 3.835698 4.004710 4.703699 8 N 5.239543 5.106500 3.906066 2.857707 3.676904 9 N 2.618714 8.011834 4.519370 4.234119 4.244159 10 N 9.334489 15.274678 11.351950 11.747442 11.641985 11 C 7.206616 4.757571 5.034932 4.566942 5.199221 12 C 5.504599 5.077977 5.124139 2.995789 3.740744 13 C 4.164506 5.661711 3.157462 2.340809 3.200467 14 C 3.332212 4.911963 2.853794 1.416805 1.957186 15 C 4.631057 3.622445 2.369163 2.468123 2.599239 16 C 5.270220 2.351793 3.636537 2.795427 2.677643 17 C 6.586410 1.351607 4.101130 4.183358 4.003394 18 C 7.278209 2.378541 3.638202 5.075595 4.964868 19 C 6.821066 3.619965 2.374958 4.883244 4.906732 20 C 5.580470 4.084707 1.370338 3.767963 3.913227 21 C 2.816417 5.954718 2.734015 2.408348 2.659681 22 C 1.785492 6.950155 4.009901 2.893339 2.965971 23 C 1.687238 8.847976 6.425429 4.461518 4.376126 24 C 2.564549 8.990538 5.850782 4.925416 4.869522 25 C 3.986747 10.277757 6.835096 6.380997 6.304469 26 C 4.657063 11.376016 8.192887 7.312683 7.205113 27 C 6.035330 12.597083 9.204173 8.655521 8.542130 28 C 6.753161 12.828828 9.058322 9.161199 9.065236 29 C 6.320175 11.873555 7.856392 8.445923 8.377074 30 C 5.019021 10.574547 6.653254 7.065325 7.010262 31 C 8.169677 14.164668 10.299141 10.580596 10.478854 32 H 8.249564 4.949938 5.604311 5.579043 6.153151 33 H 4.943681 5.543008 5.685748 2.684021 3.410268 34 H 5.011496 2.569925 4.526051 2.437052 2.232221 35 H 8.307726 2.600320 4.544013 6.117267 5.955372 36 H 3.763476 6.209069 1.994301 3.382806 3.614101 37 H 2.414227 9.654373 7.494017 5.230769 5.109726 38 H 4.351990 11.378005 8.579840 7.138553 7.017364 39 H 6.709962 13.457565 10.226876 9.426487 9.298192 40 H 7.159330 12.239755 7.996378 9.084779 9.029364 41 H 4.989524 9.883480 5.720057 6.652958 6.629020 42 H 4.795599 6.114622 2.581743 3.296868 4.071579 43 H 3.747223 6.541038 4.043926 2.485872 3.415774 6 7 8 9 10 6 N 0.000000 7 N 2.269188 0.000000 8 N 2.195499 1.363064 0.000000 9 N 7.957886 6.866753 5.980085 0.000000 10 N 15.486727 14.256378 13.437594 7.608996 0.000000 11 C 1.361895 1.325032 2.091785 7.945336 15.428842 12 C 1.325469 2.216164 1.348065 6.754274 14.242500 13 C 3.601060 2.444117 1.444890 4.602591 12.001677 14 C 4.287158 3.368706 2.472658 3.779423 11.379331 15 C 4.281742 3.180128 2.859490 4.747023 12.218860 16 C 3.973537 3.518034 3.291659 5.823401 13.284956 17 C 4.583516 4.068268 4.255246 6.906696 14.193600 18 C 5.408999 4.362090 4.823139 7.105849 14.131444 19 C 5.604423 4.063067 4.509559 6.258057 13.149922 20 C 5.092140 3.468462 3.586355 5.054234 12.185940 21 C 5.721061 4.566269 3.754021 2.379754 9.942873 22 C 6.693808 5.787205 4.807790 1.343041 8.902264 23 C 8.403319 7.890150 6.729353 2.314721 7.748744 24 C 8.808409 7.936205 6.924437 1.344451 6.851560 25 C 10.221286 9.231102 8.276913 2.438414 5.385899 26 C 11.201721 10.380282 9.340827 3.716999 4.828834 27 C 12.518852 11.599838 10.607127 4.859673 3.508125 28 C 12.939571 11.797108 10.926006 5.063680 2.592485 29 C 12.109861 10.807243 10.040024 4.223394 3.511786 30 C 10.746061 9.492298 8.695953 2.840678 4.830018 31 C 14.335743 13.140441 12.300410 6.456114 1.169150 32 H 2.152087 2.099667 3.131033 8.882353 16.333673 33 H 2.156327 3.236993 2.125922 6.558045 13.946291 34 H 3.700081 3.849458 3.360128 6.048016 13.538711 35 H 6.164795 5.210386 5.798296 8.081291 14.928912 36 H 6.227028 4.720313 4.176799 2.549646 9.749071 37 H 9.116187 8.777958 7.561192 3.347521 7.673024 38 H 11.034994 10.426381 9.297298 4.068439 5.626499 39 H 13.303100 12.490707 11.447731 5.817954 3.490454 40 H 12.616711 11.163910 10.505411 4.861728 3.496470 41 H 10.171957 8.769995 8.083917 2.484895 5.645697 42 H 4.229384 2.525527 2.060309 4.662768 11.818499 43 H 4.006747 3.253705 2.078298 4.485694 11.687378 11 12 13 14 15 11 C 0.000000 12 C 2.096217 0.000000 13 C 3.478043 2.520342 0.000000 14 C 4.274097 3.223939 1.550362 0.000000 15 C 3.988308 3.616811 2.535861 1.564719 0.000000 16 C 3.875566 3.583356 3.468082 2.562207 1.394529 17 C 4.253402 4.545353 4.607132 3.833885 2.397674 18 C 4.751862 5.404912 5.037565 4.368620 2.805953 19 C 4.809835 5.394910 4.425543 3.852156 2.416303 20 C 4.441643 4.594343 3.202473 2.582851 1.395637 21 C 5.620514 4.614904 2.484052 1.474623 2.472470 22 C 6.777095 5.481783 3.505251 2.567258 3.702529 23 C 8.752624 7.112053 5.507905 4.726253 5.958238 24 C 8.947437 7.545760 5.573172 4.786584 5.876097 25 C 10.299086 8.961759 6.885689 6.154285 7.160271 26 C 11.393505 9.910352 7.981428 7.277423 8.362894 27 C 12.656946 11.231953 9.219339 8.541648 9.570476 28 C 12.933084 11.688512 9.501523 8.839518 9.739028 29 C 11.988228 10.905153 8.609777 7.948916 8.735596 30 C 10.650800 9.541198 7.273610 6.576384 7.399271 31 C 14.298606 13.088636 10.868432 10.230284 11.093575 32 H 1.078335 3.137323 4.463080 5.223667 4.729774 33 H 3.153633 1.076239 2.839334 3.336669 4.033077 34 H 3.976359 3.258913 3.656832 2.774164 2.165309 35 H 5.461429 6.315594 6.096153 5.452586 3.889042 36 H 5.895120 5.231835 2.922462 2.189635 2.689423 37 H 9.572839 7.819531 6.402683 5.668247 6.922149 38 H 11.354350 9.728826 8.003997 7.307316 8.479365 39 H 13.511810 12.001249 10.082830 9.418434 10.492963 40 H 12.387390 11.456717 9.080847 8.451975 9.115361 41 H 9.966062 9.022946 6.672652 5.983196 6.674003 42 H 3.776929 3.344068 1.084899 2.184008 2.849381 43 H 4.137124 2.780571 1.088546 2.150832 3.467456 16 17 18 19 20 16 C 0.000000 17 C 1.388150 0.000000 18 C 2.437377 1.398704 0.000000 19 C 2.784451 2.382416 1.379798 0.000000 20 C 2.397665 2.733207 2.386344 1.368847 0.000000 21 C 3.654314 4.794023 5.074512 4.297057 2.976732 22 C 4.700033 5.894204 6.274501 5.563856 4.293657 23 C 6.722118 7.969168 8.512999 7.921030 6.688231 24 C 6.832051 7.976380 8.293588 7.528454 6.324844 25 C 8.162146 9.236118 9.435234 8.590325 7.445781 26 C 9.284376 10.403525 10.694825 9.911260 8.754010 27 C 10.530542 11.599497 11.802523 10.963181 9.850069 28 C 10.786034 11.758949 11.795797 10.859249 9.819923 29 C 9.844705 10.747173 10.672916 9.673803 8.679793 30 C 8.503783 9.450144 9.441645 8.472505 7.421452 31 C 12.152670 13.087516 13.065326 12.100909 11.105615 32 H 4.513306 4.585261 4.921379 5.086788 4.980591 33 H 3.970626 5.086917 6.078858 6.089349 5.183551 34 H 1.079810 2.135966 3.404938 3.863468 3.390931 35 H 3.402373 2.143161 1.085699 2.173387 3.387966 36 H 4.019397 4.941131 4.915783 3.905788 2.641217 37 H 7.592436 8.855114 9.474348 8.942717 7.719563 38 H 9.301123 10.483890 10.911151 10.222254 9.031254 39 H 11.405612 12.502949 12.765568 11.964914 10.839303 40 H 10.266007 11.075065 10.866405 9.804078 8.897076 41 H 7.836362 8.707631 8.590235 7.558709 6.551845 42 H 3.988616 4.940934 5.074558 4.220196 3.020053 43 H 4.328287 5.559997 6.082407 5.482220 4.216944 21 22 23 24 25 21 C 0.000000 22 C 1.380211 0.000000 23 C 3.791802 2.429150 0.000000 24 C 3.527742 2.223425 1.402362 0.000000 25 C 4.805886 3.601905 2.542387 1.465756 0.000000 26 C 6.017388 4.720598 2.993627 2.499310 1.403503 27 C 7.220530 5.980224 4.376982 3.767909 2.421609 28 C 7.425443 6.332460 5.197913 4.259084 2.793420 29 C 6.490463 5.557668 4.962275 3.756470 2.423079 30 C 5.124455 4.175964 3.794311 2.481829 1.404530 31 C 8.801723 7.741220 6.594701 5.682412 4.216757 32 H 6.535700 7.747365 9.786619 9.931809 11.262794 33 H 4.635662 5.255734 6.570686 7.181941 8.618830 34 H 3.980357 4.820993 6.569063 6.899575 8.293184 35 H 6.124670 7.301611 9.515179 9.268012 10.365746 36 H 1.082789 2.082606 4.457377 3.866504 4.927240 37 H 4.834436 3.488765 1.077880 2.234652 2.926381 38 H 6.186739 4.824749 2.677944 2.732333 2.164547 39 H 8.147557 6.861942 5.023565 4.639528 3.401714 40 H 6.978049 6.202766 5.908359 4.623746 3.404148 41 H 4.508768 3.799398 4.079106 2.677552 2.149620 42 H 2.671978 3.795700 5.930705 5.752288 6.935615 43 H 2.779053 3.413244 5.040885 5.254900 6.564387 26 27 28 29 30 26 C 0.000000 27 C 1.383721 0.000000 28 C 2.409999 1.404253 0.000000 29 C 2.796140 2.435580 1.404471 0.000000 30 C 2.421675 2.793710 2.408188 1.382812 0.000000 31 C 3.709716 2.446805 1.423338 2.447768 3.708737 32 H 12.391058 13.637357 13.862457 12.871597 11.548604 33 H 9.451981 10.801618 11.375203 10.702965 9.340376 34 H 9.304781 10.604558 10.996047 10.163351 8.802165 35 H 11.629866 12.704325 12.649975 11.503975 10.313615 36 H 6.252141 7.330900 7.329409 6.243833 4.941653 37 H 2.851182 4.180404 5.237381 5.289362 4.309324 38 H 1.080776 2.125702 3.383335 3.876847 3.408059 39 H 2.142260 1.080488 2.158993 3.414145 3.874182 40 H 3.877025 3.414337 2.159278 1.080904 2.143086 41 H 3.397961 3.874325 3.391118 2.139404 1.080678 42 H 8.115620 9.266482 9.399136 8.408303 7.126652 43 H 7.540252 8.794256 9.183962 8.409941 7.091483 31 32 33 34 35 31 C 0.000000 32 H 15.213695 0.000000 33 H 12.785676 4.167487 0.000000 34 H 12.389160 4.698691 3.412646 0.000000 35 H 13.886680 5.450211 7.018886 4.273175 0.000000 36 H 8.644780 6.710213 5.424696 4.580544 5.913951 37 H 6.560396 10.624541 7.171423 7.336602 10.469091 38 H 4.570288 12.383784 9.165953 9.196201 11.870065 39 H 2.671233 14.512526 11.504451 11.413682 13.672864 40 H 2.672455 13.218941 11.341034 10.680951 11.643733 41 H 4.583999 10.815909 8.933846 8.242632 9.441056 42 H 10.716862 4.620804 3.824923 4.410632 6.096246 43 H 10.552854 5.164580 2.757119 4.321098 7.148700 36 37 38 39 40 36 H 0.000000 37 H 5.531950 0.000000 38 H 6.594283 2.167962 0.000000 39 H 8.325220 4.614414 2.447201 0.000000 40 H 6.574655 6.314147 4.957704 4.306629 0.000000 41 H 4.144886 4.803204 4.299795 4.954808 2.470928 42 H 2.698584 6.885195 8.269307 10.182227 8.767692 43 H 3.380838 5.842436 7.473988 9.594651 8.965593 41 42 43 41 H 0.000000 42 H 6.424555 0.000000 43 H 6.622080 1.773030 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): 0.3506781 0.0572006 0.0541973 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 2810.6014336353 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14576.chk" B after Tr= 0.032656 -0.008657 0.004424 Rot= 0.999999 -0.000126 0.000062 -0.001637 Ang= -0.19 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 3.55D-15 for 2394. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1904 40. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2840. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3450 1186. Restarting incremental Fock formation. Error on total polarization charges = 0.00788 SCF Done: E(RM06L) = -1754.60894818 A.U. after 23 cycles NFock= 23 Conv=0.47D-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 0.000871587 -0.000709349 -0.002225749 2 9 -0.000149288 0.001444203 0.001527184 3 9 0.003049542 0.004555611 -0.003542087 4 8 0.006036180 0.001088831 -0.000331677 5 1 -0.006395563 0.000200769 -0.000928693 6 7 -0.000011340 -0.002244512 0.001087107 7 7 -0.000746886 0.003787187 0.002099307 8 7 0.001031752 0.003122266 -0.001220077 9 7 -0.000282894 -0.001520815 0.001636642 10 7 0.000185476 -0.000182230 -0.000866173 11 6 -0.001375967 -0.004984673 0.007738172 12 6 0.001693182 0.002475786 -0.006817299 13 6 -0.002309180 -0.000633507 -0.004744576 14 6 -0.002150608 0.002403457 0.000327545 15 6 0.000494596 0.001641489 0.001173432 16 6 -0.000709614 0.001553440 0.000420694 17 6 0.000403087 0.000383657 -0.001795995 18 6 0.001529986 -0.001787165 0.001310426 19 6 -0.000988056 -0.002772960 -0.001129558 20 6 0.000185317 -0.001087122 -0.000176206 21 6 -0.000518339 -0.004055581 0.003872306 22 6 0.001341760 0.000882996 -0.002106536 23 6 -0.000718097 0.002449243 0.000954343 24 6 -0.000082095 0.000048258 0.000396917 25 6 0.000167105 -0.000242696 -0.000463228 26 6 -0.000404411 0.003943311 -0.000060996 27 6 0.000189194 0.002899035 -0.002454357 28 6 -0.000152429 0.000235565 0.000579583 29 6 0.000428765 -0.004232945 0.000135580 30 6 0.000093992 -0.002586668 0.000760049 31 6 -0.000509980 0.000428847 0.002274419 32 1 0.000193473 0.000793853 -0.001571944 33 1 -0.000466673 -0.002822316 0.000584355 34 1 0.000434005 -0.002748225 0.000093242 35 1 -0.001049924 0.000932138 -0.001469687 36 1 -0.000731335 -0.001588239 0.001422476 37 1 -0.000394858 -0.001834636 0.001852777 38 1 0.000456610 -0.002873643 -0.000734406 39 1 -0.000346860 -0.001230726 0.002451480 40 1 -0.000434982 0.002332985 0.000889824 41 1 0.000365014 0.001144798 -0.002513254 42 1 0.000221515 0.003232520 -0.000295218 43 1 0.001557242 -0.001842237 0.001859856 ------------------------------------------------------------------- Cartesian Forces: Max 0.007738172 RMS 0.002122695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012927849 RMS 0.002258637 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= 2.08D-03 DEPred=-5.97D-04 R=-3.49D+00 Trust test=-3.49D+00 RLast= 4.20D-01 DXMaxT set to 2.07D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01003 0.01100 0.01163 0.01219 Eigenvalues --- 0.01391 0.01453 0.01491 0.01570 0.01686 Eigenvalues --- 0.01753 0.01756 0.01801 0.01828 0.01923 Eigenvalues --- 0.02011 0.02044 0.02050 0.02121 0.02130 Eigenvalues --- 0.02131 0.02163 0.02171 0.02172 0.02181 Eigenvalues --- 0.02191 0.02209 0.02211 0.02212 0.02261 Eigenvalues --- 0.02283 0.02319 0.02420 0.02441 0.02473 Eigenvalues --- 0.02517 0.03100 0.04439 0.05515 0.06553 Eigenvalues --- 0.06989 0.07406 0.09271 0.12690 0.14351 Eigenvalues --- 0.15988 0.15992 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16008 0.16096 Eigenvalues --- 0.16642 0.18036 0.19040 0.22003 0.22054 Eigenvalues --- 0.22135 0.22973 0.23480 0.23529 0.23647 Eigenvalues --- 0.23703 0.24087 0.24663 0.24862 0.24948 Eigenvalues --- 0.24968 0.24989 0.24996 0.25000 0.25000 Eigenvalues --- 0.26254 0.26387 0.26593 0.27746 0.32237 Eigenvalues --- 0.34193 0.34407 0.34763 0.34842 0.35039 Eigenvalues --- 0.35136 0.35148 0.35169 0.35304 0.35407 Eigenvalues --- 0.35586 0.35603 0.35704 0.36263 0.37683 Eigenvalues --- 0.39532 0.41389 0.41555 0.41846 0.42305 Eigenvalues --- 0.43577 0.43872 0.44211 0.45132 0.45304 Eigenvalues --- 0.46080 0.46350 0.46667 0.46935 0.48285 Eigenvalues --- 0.48451 0.48807 0.50430 0.51241 0.51730 Eigenvalues --- 0.53132 0.53662 0.53978 0.55140 0.56160 Eigenvalues --- 0.58558 0.62332 1.22433 RFO step: Lambda=-2.28174020D-04 EMin= 2.29892143D-03 Quartic linear search produced a step of -0.81608. Iteration 1 RMS(Cart)= 0.08417914 RMS(Int)= 0.00343197 Iteration 2 RMS(Cart)= 0.00566985 RMS(Int)= 0.00001939 Iteration 3 RMS(Cart)= 0.00002349 RMS(Int)= 0.00001547 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37409 0.00095 0.00853 -0.00362 0.00490 3.37899 R2 3.18842 0.00312 0.01349 -0.00361 0.00988 3.19829 R3 2.55417 -0.00185 -0.00825 0.00295 -0.00530 2.54887 R4 2.58956 0.00108 -0.00997 0.00548 -0.00448 2.58508 R5 1.81547 0.00620 0.00997 -0.00070 0.00927 1.82474 R6 2.67737 -0.00113 0.00643 -0.00502 0.00141 2.67878 R7 2.57361 -0.00070 -0.00120 0.00000 -0.00118 2.57242 R8 2.50477 -0.00524 -0.00665 -0.00062 -0.00728 2.49750 R9 2.57582 -0.00321 0.00024 -0.00297 -0.00273 2.57309 R10 2.50395 -0.00001 -0.00104 0.00044 -0.00059 2.50336 R11 2.54747 0.00318 0.00530 -0.00001 0.00529 2.55276 R12 2.73045 -0.00174 -0.00491 0.00069 -0.00422 2.72623 R13 2.53798 0.00119 -0.00281 0.00231 -0.00050 2.53748 R14 2.54064 -0.00014 0.00244 -0.00127 0.00117 2.54182 R15 2.20937 -0.00090 -0.00069 0.00007 -0.00063 2.20875 R16 2.03776 0.00177 0.00472 -0.00058 0.00414 2.04189 R17 2.03380 0.00276 0.00631 -0.00022 0.00610 2.03989 R18 2.92976 0.00010 -0.00164 0.00101 -0.00063 2.92913 R19 2.05016 0.00306 0.00602 -0.00078 0.00523 2.05539 R20 2.05705 0.00304 0.00721 0.00001 0.00722 2.06427 R21 2.95689 0.00197 -0.00174 0.00148 -0.00026 2.95663 R22 2.78663 0.00292 0.00103 0.00049 0.00152 2.78815 R23 2.63528 0.00163 0.00128 0.00107 0.00236 2.63763 R24 2.63737 0.00311 0.00012 0.00020 0.00030 2.63768 R25 2.62322 -0.00025 0.00087 -0.00057 0.00033 2.62355 R26 2.04054 0.00276 0.00530 -0.00012 0.00518 2.04573 R27 2.64317 -0.00331 0.00049 -0.00308 -0.00258 2.64059 R28 2.60744 -0.00176 -0.01029 0.00407 -0.00623 2.60121 R29 2.05167 0.00203 0.00399 0.00030 0.00429 2.05597 R30 2.58675 0.00058 -0.00434 0.00249 -0.00188 2.58487 R31 2.60822 0.00081 0.00284 -0.00069 0.00215 2.61037 R32 2.04617 -0.00141 0.00320 -0.00058 0.00262 2.04879 R33 2.65008 -0.00072 -0.00636 0.00257 -0.00379 2.64629 R34 2.03690 0.00259 0.00551 0.00013 0.00564 2.04254 R35 2.76988 -0.00013 -0.00002 -0.00017 -0.00020 2.76968 R36 2.65224 -0.00055 -0.00108 0.00007 -0.00101 2.65122 R37 2.65418 -0.00156 -0.00129 -0.00088 -0.00217 2.65201 R38 2.61485 0.00134 0.00057 0.00095 0.00152 2.61637 R39 2.04237 0.00298 0.00710 -0.00021 0.00689 2.04926 R40 2.65365 -0.00104 -0.00078 -0.00062 -0.00140 2.65225 R41 2.04183 0.00269 0.00623 -0.00010 0.00612 2.04795 R42 2.65407 -0.00056 -0.00093 -0.00003 -0.00097 2.65310 R43 2.68972 0.00144 0.00182 0.00053 0.00235 2.69207 R44 2.61314 0.00164 0.00126 0.00086 0.00212 2.61525 R45 2.04261 0.00248 0.00600 -0.00024 0.00577 2.04838 R46 2.04219 0.00268 0.00568 0.00022 0.00589 2.04808 A1 1.54856 0.00042 -0.00163 0.00180 0.00013 1.54869 A2 1.90785 -0.00263 -0.01495 0.00156 -0.01338 1.89447 A3 1.78927 -0.00278 -0.00305 -0.00532 -0.00838 1.78089 A4 1.78332 -0.00429 -0.00426 -0.00641 -0.01067 1.77265 A5 1.91386 0.00151 -0.00096 0.00398 0.00302 1.91688 A6 2.11165 -0.00260 -0.00728 -0.00109 -0.00835 2.10331 A7 2.25000 0.00109 0.00681 -0.00220 0.00464 2.25465 A8 1.94865 0.00181 0.00436 0.00053 0.00486 1.95351 A9 2.01125 0.00475 0.00599 0.00705 0.01304 2.02429 A10 2.15254 -0.00240 -0.00362 -0.00319 -0.00681 2.14573 A11 2.11933 -0.00236 -0.00235 -0.00388 -0.00623 2.11310 A12 1.92696 0.00081 0.00225 0.00067 0.00291 1.92987 A13 2.22431 -0.00131 -0.00460 -0.00111 -0.00570 2.21861 A14 2.13187 0.00050 0.00237 0.00042 0.00280 2.13467 A15 1.94142 0.00231 0.00563 -0.00168 0.00394 1.94536 A16 1.88877 -0.00109 -0.00525 -0.00162 -0.00688 1.88188 A17 1.91000 -0.00052 0.00192 0.00034 0.00226 1.91226 A18 1.93214 -0.00112 -0.00363 -0.00041 -0.00405 1.92809 A19 1.88324 -0.00020 -0.00082 0.00283 0.00201 1.88526 A20 1.90812 0.00061 0.00224 0.00060 0.00285 1.91096 A21 1.81646 0.00399 0.00045 0.00020 0.00065 1.81712 A22 1.94870 -0.00365 -0.00765 -0.00256 -0.01019 1.93851 A23 1.96849 -0.00464 -0.00916 -0.00367 -0.01280 1.95569 A24 1.90220 -0.00421 -0.00332 0.00169 -0.00167 1.90053 A25 1.92651 -0.00047 0.01227 -0.00223 0.01000 1.93651 A26 1.89962 0.00851 0.00730 0.00633 0.01361 1.91324 A27 2.09170 -0.01079 -0.00179 -0.00462 -0.00639 2.08531 A28 2.11868 0.01293 -0.00383 0.00844 0.00463 2.12330 A29 2.06790 -0.00224 0.00413 -0.00375 0.00039 2.06829 A30 2.07699 0.00233 0.00543 -0.00043 0.00506 2.08206 A31 2.12224 -0.00153 -0.00089 0.00078 -0.00009 2.12215 A32 2.08306 -0.00078 -0.00533 -0.00006 -0.00537 2.07769 A33 2.06416 0.00094 0.00463 -0.00073 0.00388 2.06804 A34 2.08944 -0.00067 -0.00028 -0.00095 -0.00126 2.08817 A35 2.12920 -0.00029 -0.00463 0.00157 -0.00305 2.12616 A36 2.06054 -0.00080 -0.01154 0.00428 -0.00726 2.05329 A37 2.07152 0.00042 0.00652 -0.00262 0.00391 2.07543 A38 2.15044 0.00039 0.00479 -0.00161 0.00318 2.15362 A39 2.10307 0.00360 0.02797 -0.00995 0.01796 2.12104 A40 2.05700 0.00713 0.00904 -0.00023 0.00884 2.06584 A41 2.09842 -0.00464 0.01183 -0.00803 0.00384 2.10227 A42 2.12691 -0.00263 -0.02182 0.00828 -0.01356 2.11335 A43 2.23565 -0.00312 -0.00061 -0.00252 -0.00312 2.23252 A44 2.04125 0.00334 0.00348 0.00040 0.00389 2.04515 A45 2.00589 -0.00021 -0.00271 0.00206 -0.00064 2.00525 A46 1.97041 -0.00162 -0.00282 -0.00078 -0.00363 1.96678 A47 2.18470 0.00041 -0.00043 -0.00009 -0.00051 2.18419 A48 2.12609 0.00123 0.00368 0.00082 0.00451 2.13060 A49 1.95267 -0.00040 -0.00100 -0.00009 -0.00112 1.95155 A50 2.09479 0.00068 0.00283 -0.00007 0.00277 2.09756 A51 2.23570 -0.00028 -0.00188 0.00025 -0.00162 2.23407 A52 2.00425 -0.00021 0.00104 -0.00117 -0.00015 2.00410 A53 2.10004 -0.00075 -0.00496 0.00168 -0.00328 2.09676 A54 2.17889 0.00096 0.00392 -0.00052 0.00339 2.18229 A55 2.11446 0.00178 0.00521 0.00026 0.00547 2.11994 A56 2.08869 -0.00094 -0.00170 -0.00061 -0.00232 2.08638 A57 2.08002 -0.00084 -0.00350 0.00035 -0.00315 2.07687 A58 2.10562 0.00056 0.00224 -0.00020 0.00204 2.10766 A59 2.10604 -0.00061 -0.00330 0.00040 -0.00291 2.10313 A60 2.07152 0.00005 0.00106 -0.00020 0.00087 2.07239 A61 2.08799 0.00068 0.00274 -0.00027 0.00247 2.09045 A62 2.09905 0.00034 0.00199 0.00014 0.00213 2.10119 A63 2.09614 -0.00101 -0.00473 0.00013 -0.00460 2.09155 A64 2.09889 -0.00162 -0.00622 0.00047 -0.00575 2.09314 A65 2.09160 0.00060 0.00232 -0.00005 0.00227 2.09387 A66 2.09269 0.00102 0.00391 -0.00042 0.00348 2.09617 A67 2.08625 0.00117 0.00463 -0.00030 0.00433 2.09058 A68 2.09572 -0.00111 -0.00507 0.00022 -0.00485 2.09087 A69 2.10121 -0.00006 0.00044 0.00008 0.00053 2.10174 A70 2.10760 0.00005 0.00012 -0.00005 0.00007 2.10767 A71 2.08017 -0.00080 -0.00510 0.00068 -0.00441 2.07576 A72 2.09542 0.00074 0.00498 -0.00064 0.00434 2.09976 A73 3.13850 0.00026 0.00337 -0.00526 -0.00189 3.13661 A74 3.14186 -0.00000 0.00012 -0.00079 -0.00067 3.14119 D1 -0.01776 0.00020 -0.00289 0.01716 0.01425 -0.00352 D2 3.05676 0.00055 0.00474 0.01632 0.02105 3.07780 D3 0.00809 -0.00015 0.00372 -0.01800 -0.01431 -0.00621 D4 -3.14062 -0.00014 -0.00094 -0.00563 -0.00656 3.13600 D5 -3.00315 0.00194 0.01060 -0.00039 0.01021 -2.99293 D6 -0.95385 -0.00252 0.00324 0.00046 0.00369 -0.95016 D7 1.19169 0.00246 0.00038 0.00412 0.00451 1.19619 D8 0.00275 0.00006 -0.00053 0.00430 0.00377 0.00652 D9 3.13257 0.00015 0.00101 0.00263 0.00364 3.13622 D10 -0.01074 -0.00010 -0.00080 -0.00384 -0.00462 -0.01536 D11 3.14082 -0.00020 -0.00491 -0.00106 -0.00595 3.13487 D12 -0.01246 -0.00007 -0.00194 0.00026 -0.00169 -0.01414 D13 -3.03257 -0.00019 0.00809 -0.00506 0.00309 -3.02947 D14 0.00599 0.00002 0.00158 -0.00289 -0.00131 0.00468 D15 -3.12407 -0.00007 0.00008 -0.00126 -0.00118 -3.12525 D16 0.01534 0.00016 0.00186 0.00248 0.00435 0.01969 D17 -3.13560 0.00025 0.00569 -0.00014 0.00555 -3.13005 D18 3.02301 -0.00004 -0.01068 0.00850 -0.00216 3.02086 D19 -0.12793 0.00005 -0.00685 0.00588 -0.00095 -0.12888 D20 1.73737 -0.00059 -0.01827 0.00346 -0.01481 1.72257 D21 -0.38872 0.00007 -0.01380 0.00611 -0.00770 -0.39642 D22 -2.46657 0.00027 -0.01452 0.00614 -0.00838 -2.47495 D23 -1.25701 -0.00068 -0.00512 -0.00347 -0.00859 -1.26560 D24 2.90008 -0.00002 -0.00065 -0.00083 -0.00148 2.89860 D25 0.82222 0.00017 -0.00137 -0.00079 -0.00216 0.82007 D26 0.02257 -0.00015 0.00127 -0.01118 -0.00994 0.01263 D27 -3.05451 -0.00046 -0.00593 -0.01034 -0.01629 -3.07080 D28 -0.01665 0.00002 0.00162 -0.00282 -0.00120 -0.01785 D29 3.12730 0.00013 0.00250 0.00226 0.00474 3.13204 D30 1.18761 0.00016 -0.00767 0.03028 0.02261 1.21023 D31 -0.89362 0.00429 0.00254 0.03234 0.03487 -0.85875 D32 -2.97899 -0.00325 -0.01189 0.02488 0.01299 -2.96600 D33 -2.99490 -0.00043 -0.01301 0.02683 0.01383 -2.98107 D34 1.20705 0.00369 -0.00280 0.02889 0.02609 1.23314 D35 -0.87832 -0.00384 -0.01723 0.02143 0.00420 -0.87411 D36 -0.90755 -0.00046 -0.01290 0.02906 0.01617 -0.89138 D37 -2.98878 0.00366 -0.00269 0.03112 0.02843 -2.96035 D38 1.20904 -0.00387 -0.01712 0.02366 0.00654 1.21558 D39 -0.20428 0.00228 0.12315 -0.01077 0.11236 -0.09192 D40 3.04520 0.00359 0.13780 -0.01130 0.12652 -3.11147 D41 1.79262 0.00259 0.11754 -0.01096 0.10654 1.89917 D42 -1.24108 0.00390 0.13219 -0.01150 0.12070 -1.12038 D43 -2.38858 0.00460 0.13492 -0.00887 0.12605 -2.26253 D44 0.86090 0.00591 0.14958 -0.00941 0.14021 1.00111 D45 0.20300 0.00139 0.01228 -0.00271 0.00959 0.21259 D46 -2.97046 0.00146 0.02000 -0.00489 0.01512 -2.95534 D47 -1.82058 -0.00042 0.00952 0.00076 0.01029 -1.81029 D48 1.28914 -0.00035 0.01724 -0.00142 0.01582 1.30496 D49 2.37568 -0.00025 0.00140 -0.00389 -0.00251 2.37317 D50 -0.79778 -0.00018 0.00911 -0.00607 0.00302 -0.79476 D51 -3.04931 -0.00053 0.00973 -0.00254 0.00716 -3.04215 D52 0.04647 0.00006 -0.00704 0.00496 -0.00211 0.04436 D53 -0.01248 -0.00084 -0.00506 -0.00126 -0.00628 -0.01875 D54 3.08330 -0.00026 -0.02183 0.00623 -0.01555 3.06775 D55 -0.01942 0.00252 0.01145 0.00063 0.01209 -0.00733 D56 3.07784 -0.00115 -0.00738 0.00092 -0.00648 3.07136 D57 -3.05455 0.00434 0.02632 0.00017 0.02653 -3.02803 D58 0.04271 0.00068 0.00749 0.00046 0.00795 0.05066 D59 3.13315 0.00085 0.00746 0.00559 0.01305 -3.13698 D60 -0.03840 0.00020 -0.00177 0.00121 -0.00057 -0.03898 D61 0.03633 0.00030 0.02369 -0.00175 0.02195 0.05828 D62 -3.13522 -0.00035 0.01445 -0.00614 0.00833 -3.12690 D63 -3.11283 -0.00014 -0.00426 -0.00434 -0.00860 -3.12143 D64 0.06709 -0.00046 0.00158 -0.00580 -0.00422 0.06287 D65 0.05915 0.00049 0.00499 0.00010 0.00509 0.06424 D66 -3.04411 0.00018 0.01083 -0.00136 0.00947 -3.03464 D67 -0.02861 -0.00062 -0.00239 -0.00100 -0.00338 -0.03199 D68 3.07279 -0.00029 -0.00849 0.00052 -0.00797 3.06482 D69 3.07445 -0.00347 -0.02332 0.00119 -0.02208 3.05237 D70 -0.02178 -0.00002 -0.00390 0.00069 -0.00323 -0.02501 D71 0.03169 0.00016 0.00372 0.00210 0.00582 0.03751 D72 3.10056 0.00043 0.01179 0.00112 0.01291 3.11347 D73 -3.07858 0.00003 -0.00393 0.00426 0.00032 -3.07825 D74 -0.00971 0.00030 0.00413 0.00329 0.00741 -0.00229 D75 0.00289 0.00011 -0.00399 0.01626 0.01228 0.01516 D76 -3.14118 -0.00001 -0.00493 0.01093 0.00599 -3.13520 D77 -3.13087 0.00009 0.00109 0.00266 0.00376 -3.12711 D78 0.00825 -0.00002 0.00015 -0.00268 -0.00253 0.00571 D79 -3.11011 -0.00002 -0.00303 -0.00003 -0.00306 -3.11317 D80 0.02745 0.00003 -0.00156 0.00030 -0.00126 0.02619 D81 0.03409 0.00009 -0.00206 0.00558 0.00353 0.03762 D82 -3.11154 0.00014 -0.00058 0.00591 0.00534 -3.10620 D83 3.13830 0.00006 0.00192 -0.00001 0.00191 3.14021 D84 0.00062 0.00004 0.00147 0.00006 0.00154 0.00216 D85 0.00072 0.00001 0.00045 -0.00034 0.00011 0.00083 D86 -3.13696 -0.00001 0.00000 -0.00026 -0.00026 -3.13722 D87 -3.13818 -0.00007 -0.00184 -0.00032 -0.00216 -3.14034 D88 0.00275 -0.00004 -0.00162 0.00012 -0.00149 0.00126 D89 -0.00054 -0.00002 -0.00038 0.00000 -0.00038 -0.00092 D90 3.14039 0.00002 -0.00016 0.00045 0.00029 3.14067 D91 -0.00067 0.00001 -0.00005 0.00037 0.00032 -0.00035 D92 -3.14038 -0.00001 -0.00034 0.00010 -0.00024 -3.14062 D93 3.13708 0.00002 0.00038 0.00029 0.00067 3.13776 D94 -0.00262 0.00000 0.00009 0.00002 0.00011 -0.00251 D95 0.00044 -0.00002 -0.00043 -0.00007 -0.00049 -0.00005 D96 -3.13975 -0.00003 -0.00071 -0.00012 -0.00083 -3.14058 D97 3.14015 0.00000 -0.00013 0.00020 0.00007 3.14022 D98 -0.00004 -0.00001 -0.00041 0.00014 -0.00027 -0.00031 D99 -0.00026 0.00001 0.00049 -0.00026 0.00023 -0.00003 D100 -3.14095 -0.00001 0.00004 -0.00028 -0.00025 -3.14119 D101 3.13992 0.00002 0.00077 -0.00020 0.00057 3.14049 D102 -0.00076 -0.00000 0.00032 -0.00022 0.00010 -0.00067 D103 0.00032 0.00001 -0.00008 0.00029 0.00021 0.00053 D104 -3.14061 -0.00003 -0.00031 -0.00015 -0.00046 -3.14107 D105 3.14100 0.00003 0.00037 0.00031 0.00069 -3.14150 D106 0.00008 -0.00000 0.00015 -0.00013 0.00001 0.00009 Item Value Threshold Converged? Maximum Force 0.012928 0.000002 NO RMS Force 0.002259 0.000001 NO Maximum Displacement 0.540161 0.000006 NO RMS Displacement 0.085524 0.000004 NO Predicted change in Energy=-3.529870D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189095 5.358171 7.781574 2 9 0 0.054411 7.324829 1.073095 3 9 0 2.820716 10.181260 4.805335 4 8 0 2.569569 5.934472 5.063513 5 1 0 1.620363 5.757443 5.071977 6 7 0 4.923823 6.212032 1.625287 7 7 0 4.799821 8.241976 2.650950 8 7 0 4.640789 7.232079 3.550298 9 7 0 1.781197 7.738316 8.792035 10 7 0 0.078132 9.099068 16.083080 11 6 0 4.967914 7.568700 1.522531 12 6 0 4.703721 6.040467 2.917107 13 6 0 4.287469 7.519263 4.919221 14 6 0 2.767996 7.334502 5.163455 15 6 0 1.979209 8.095484 4.046925 16 6 0 1.304766 7.367990 3.065056 17 6 0 0.706500 8.043435 2.009929 18 6 0 0.720360 9.438153 1.925502 19 6 0 1.418479 10.129455 2.889603 20 6 0 2.047036 9.483721 3.918663 21 6 0 2.379202 7.855962 6.487769 22 6 0 2.094680 7.137553 7.632785 23 6 0 1.802102 5.512403 9.421966 24 6 0 1.628872 6.851803 9.792090 25 6 0 1.296110 7.315423 11.142077 26 6 0 1.163990 6.418321 12.212623 27 6 0 0.850789 6.872438 13.482500 28 6 0 0.663029 8.245408 13.705088 29 6 0 0.793371 9.151802 12.640868 30 6 0 1.106835 8.686187 11.375872 31 6 0 0.341863 8.717360 15.010288 32 1 0 5.139900 8.081834 0.587306 33 1 0 4.591591 5.102716 3.439883 34 1 0 1.279080 6.285825 3.078363 35 1 0 0.152284 9.922914 1.134315 36 1 0 2.327004 8.933041 6.600050 37 1 0 1.717396 4.633430 10.045267 38 1 0 1.308983 5.354481 12.060336 39 1 0 0.751074 6.174224 14.305313 40 1 0 0.648274 10.211757 12.815231 41 1 0 1.209995 9.378368 10.548309 42 1 0 4.585186 8.543515 5.132043 43 1 0 4.822024 6.838413 5.585524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.309467 0.000000 3 F 5.702555 5.453555 0.000000 4 O 2.804415 4.917575 4.262035 0.000000 5 H 2.797283 4.571647 4.591525 0.965610 0.000000 6 N 6.790264 5.025376 5.503684 4.176236 4.795745 7 N 6.438596 5.084261 3.509852 4.014854 4.705659 8 N 5.236987 5.213444 3.685845 2.874640 3.689584 9 N 2.617728 7.920530 4.789817 4.216309 4.217648 10 N 9.346950 15.114500 11.656776 11.732552 11.609880 11 C 7.196103 4.940038 4.713039 4.578353 5.204356 12 C 5.518326 5.163918 4.925169 3.028680 3.772356 13 C 4.155305 5.722698 3.041474 2.341701 3.200125 14 C 3.331000 4.908633 2.869680 1.417549 1.952574 15 C 4.635142 3.625248 2.373558 2.460071 2.577972 16 C 5.202591 2.352267 3.638841 2.765597 2.592526 17 C 6.536101 1.348804 4.105424 4.152484 3.929000 18 C 7.286770 2.374074 3.641035 5.053955 4.925234 19 C 6.876801 3.609198 2.374654 4.863001 4.890603 20 C 5.653532 4.090065 1.367965 3.765752 3.923943 21 C 2.819402 5.916540 2.903882 2.399347 2.642741 22 C 1.788086 6.872212 4.217316 2.876471 2.947443 23 C 1.692464 8.720261 6.644478 4.445589 4.360674 24 C 2.566507 8.872629 6.113387 4.907733 4.845324 25 C 3.990142 10.145259 7.119813 6.362206 6.275233 26 C 4.670006 11.231296 8.471857 7.302023 7.185671 27 C 6.048522 12.443159 9.493266 8.643688 8.518941 28 C 6.764099 12.680108 9.359954 9.146155 9.035324 29 C 6.320792 11.734447 8.158767 8.421544 8.336288 30 C 5.016568 10.445483 6.953027 7.039703 6.969961 31 C 8.182342 14.009537 10.603244 10.566243 10.448239 32 H 8.239119 5.164421 5.251474 5.590545 6.156477 33 H 4.968655 5.579020 5.549060 2.723337 3.452621 34 H 4.879433 2.569133 4.531390 2.393664 2.090492 35 H 8.316943 2.600649 4.545730 6.098322 5.917058 36 H 3.767587 6.188559 2.241161 3.378047 3.594270 37 H 2.423232 9.513623 7.710553 5.218888 5.099651 38 H 4.368342 11.232795 8.844104 7.133092 7.006889 39 H 6.730009 13.300407 10.516147 9.422064 9.283527 40 H 7.160246 12.106394 8.299329 9.059563 8.985758 41 H 4.977493 9.763815 6.018373 6.617541 6.577972 42 H 4.786197 6.203884 2.429465 3.297653 4.068904 43 H 3.734443 6.582457 3.973482 2.482571 3.418020 6 7 8 9 10 6 N 0.000000 7 N 2.277725 0.000000 8 N 2.196877 1.361620 0.000000 9 N 7.972949 6.861391 5.992441 0.000000 10 N 15.519132 14.263627 13.467521 7.609955 0.000000 11 C 1.361268 1.324721 2.081385 7.939120 15.435724 12 C 1.321619 2.219620 1.350863 6.777804 14.286146 13 C 3.600528 2.435133 1.442658 4.618233 12.035200 14 C 4.292570 3.356263 2.473887 3.781988 11.383640 15 C 4.252349 3.150565 2.841850 4.762651 12.226622 16 C 4.062850 3.626396 3.373867 5.758681 13.189776 17 C 4.613871 4.147965 4.302286 6.873502 14.126669 18 C 5.307267 4.312669 4.782936 7.152908 14.176192 19 C 5.406675 3.879821 4.383445 6.378700 13.301356 20 C 4.923355 3.275187 3.454437 5.183326 12.328730 21 C 5.728990 4.552975 3.759353 2.383504 9.945362 22 C 6.704526 5.775484 4.812308 1.342776 8.906261 23 C 8.427504 7.891992 6.744769 2.313426 7.759296 24 C 8.829647 7.936206 6.940909 1.345072 6.857955 25 C 10.244367 9.232211 8.296320 2.436564 5.392436 26 C 11.237018 10.390889 9.369430 3.718031 4.831762 27 C 12.554650 11.610037 10.636827 4.859616 3.509685 28 C 12.969602 11.802840 10.953044 5.064142 2.593392 29 C 12.126248 10.801753 10.056163 4.217494 3.516130 30 C 10.759403 9.484711 8.708782 2.833627 4.835959 31 C 14.367647 13.147343 12.329566 6.457313 1.168818 32 H 2.149478 2.097600 3.122582 8.872230 16.333256 33 H 2.152607 3.243567 2.132791 6.594713 14.006876 34 H 3.924414 4.050287 3.524089 5.916747 13.359614 35 H 6.064593 5.169656 5.764047 8.128130 14.971633 36 H 6.236636 4.710391 4.189017 2.555400 9.747453 37 H 9.147088 8.786289 7.581809 3.348877 7.686630 38 H 11.076674 10.443185 9.329901 4.072769 5.631997 39 H 13.349020 12.509681 11.485613 5.822695 3.488268 40 H 12.629052 11.154729 10.519394 4.856700 3.498854 41 H 10.170473 8.749087 8.083877 2.469928 5.656218 42 H 4.224669 2.508549 2.055450 4.680410 11.855268 43 H 4.010759 3.253030 2.080857 4.509786 11.739410 11 12 13 14 15 11 C 0.000000 12 C 2.085698 0.000000 13 C 3.464528 2.523602 0.000000 14 C 4.260377 3.235373 1.550028 0.000000 15 C 3.947458 3.594795 2.533968 1.564582 0.000000 16 C 3.979739 3.652000 3.515299 2.558406 1.395775 17 C 4.315389 4.562086 4.643499 3.833677 2.402468 18 C 4.658213 5.328669 5.036741 4.370640 2.808540 19 C 4.585285 5.245321 4.377620 3.847514 2.406419 20 C 4.235597 4.462857 3.143207 2.586200 1.395798 21 C 5.606918 4.631310 2.493028 1.475428 2.484971 22 C 6.765839 5.499847 3.509624 2.567048 3.713402 23 C 8.755101 7.142229 5.520801 4.731587 5.966133 24 C 8.946996 7.574850 5.590929 4.791123 5.888667 25 C 10.299610 8.993745 6.907511 6.157169 7.170516 26 C 11.404880 9.953848 8.010113 7.287180 8.375923 27 C 12.667927 11.276737 9.249805 8.549602 9.581192 28 C 12.938496 11.729003 9.531806 8.844215 9.748586 29 C 11.981254 10.932647 8.631207 7.944396 8.739443 30 C 10.641666 9.564944 7.291536 6.571198 7.404285 31 C 14.305222 13.131512 10.901050 10.235162 11.102386 32 H 1.080524 3.128163 4.450687 5.208222 4.686055 33 H 3.146257 1.079465 2.849672 3.358134 4.018669 34 H 4.204031 3.437203 3.736380 2.768430 2.168678 35 H 5.374321 6.242381 6.099411 5.456720 3.893643 36 H 5.883625 5.251652 2.944041 2.193994 2.709411 37 H 9.582208 7.855480 6.419475 5.677292 6.930691 38 H 11.372593 9.777191 8.034499 7.322306 8.495708 39 H 13.532399 12.055396 10.119978 9.433334 10.508762 40 H 12.376192 11.481253 9.101661 8.445205 9.117740 41 H 9.942914 9.032329 6.679353 5.966692 6.671243 42 H 3.758368 3.344435 1.087668 2.182860 2.858203 43 H 4.130680 2.787681 1.092366 2.154827 3.468300 16 17 18 19 20 16 C 0.000000 17 C 1.388323 0.000000 18 C 2.434273 1.397340 0.000000 19 C 2.769369 2.373230 1.376502 0.000000 20 C 2.399151 2.741300 2.394752 1.367853 0.000000 21 C 3.620427 4.783736 5.105816 4.363320 3.059451 22 C 4.641251 5.862096 6.305124 5.648584 4.393345 23 C 6.640847 7.908524 8.531040 8.008502 6.791002 24 C 6.754589 7.926713 8.330534 7.644056 6.449728 25 C 8.077196 9.180074 9.475374 8.719924 7.579123 26 C 9.197808 10.341434 10.730380 10.037728 8.886294 27 C 10.439100 11.533080 11.839092 11.096842 9.985829 28 C 10.695418 11.696984 11.839957 11.004320 9.961075 29 C 9.753957 10.688914 10.719440 9.820068 8.818090 30 C 8.417035 9.396504 9.488114 8.613763 7.558440 31 C 12.059708 13.022921 13.110089 12.250067 11.248070 32 H 4.621371 4.656218 4.812764 4.831387 4.756998 33 H 4.009386 5.078044 6.006312 5.969887 5.088929 34 H 1.082552 2.135086 3.402709 3.850787 3.394467 35 H 3.403470 2.146228 1.087971 2.174154 3.396406 36 H 3.998817 4.948398 4.968686 4.003029 2.751630 37 H 7.508091 8.787304 9.487361 9.027689 7.821078 38 H 9.217879 10.421331 10.942473 10.339957 9.158722 39 H 11.317024 12.436736 12.802886 12.099906 10.977923 40 H 10.177617 11.020869 10.917410 9.955806 9.035236 41 H 7.749173 8.656760 8.636904 7.698271 6.683109 42 H 4.051598 5.004187 5.100898 4.191870 2.966224 43 H 4.359394 5.583413 6.080958 5.448217 4.180507 21 22 23 24 25 21 C 0.000000 22 C 1.381350 0.000000 23 C 3.799319 2.434724 0.000000 24 C 3.534101 2.227381 1.400355 0.000000 25 C 4.809143 3.603398 2.542773 1.465653 0.000000 26 C 6.026401 4.728466 3.002606 2.502599 1.402968 27 C 7.227007 5.986378 4.386643 3.771600 2.423248 28 C 7.428770 6.336390 5.206913 4.264569 2.799052 29 C 6.484959 5.552611 4.962267 3.755475 2.423099 30 C 5.118765 4.169509 3.791313 2.479084 1.403382 31 C 8.804891 7.745690 6.605558 5.689138 4.223633 32 H 6.518277 7.733292 9.787445 9.928159 11.259009 33 H 4.665258 5.287301 6.613200 7.224094 8.664875 34 H 3.911476 4.704615 6.411944 6.746615 8.129197 35 H 6.155560 7.332206 9.532034 9.304252 10.404933 36 H 1.084174 2.084297 4.465367 3.874023 4.930460 37 H 4.845461 3.497577 1.080867 2.234527 2.928064 38 H 6.201313 4.837341 2.688699 2.736648 2.165332 39 H 8.160456 6.874294 5.038825 4.647454 3.406680 40 H 6.970127 6.196819 5.910118 4.624959 3.407035 41 H 4.491409 3.782089 4.070003 2.670366 2.148422 42 H 2.679008 3.799087 5.944462 5.772150 6.960368 43 H 2.795859 3.423327 5.059300 5.281249 6.598097 26 27 28 29 30 26 C 0.000000 27 C 1.384523 0.000000 28 C 2.411776 1.403512 0.000000 29 C 2.791535 2.430460 1.403960 0.000000 30 C 2.417982 2.791617 2.411742 1.383933 0.000000 31 C 3.713274 2.448853 1.424582 2.450868 3.714180 32 H 12.398513 13.643502 13.861650 12.857896 11.533604 33 H 9.510007 10.861845 11.431735 10.746148 9.378951 34 H 9.135946 10.429459 10.823437 9.994560 8.639449 35 H 11.663389 12.738563 12.692487 11.550167 10.360027 36 H 6.259185 7.334399 7.329613 6.236294 4.935405 37 H 2.861735 4.192700 5.249035 5.292130 4.309076 38 H 1.084422 2.129951 3.388205 3.875889 3.407290 39 H 2.146960 1.083729 2.158199 3.411471 3.875326 40 H 3.875468 3.411350 2.158377 1.083956 2.146950 41 H 3.396164 3.875330 3.398238 2.145625 1.083797 42 H 8.145897 9.298836 9.432353 8.433879 7.148754 43 H 7.581302 8.839350 9.230612 8.447466 7.123555 31 32 33 34 35 31 C 0.000000 32 H 15.213398 0.000000 33 H 12.845238 4.160887 0.000000 34 H 12.213173 4.933249 3.535982 0.000000 35 H 13.929535 5.344633 6.946754 4.275209 0.000000 36 H 8.644039 6.692535 5.457692 4.528596 5.965192 37 H 6.574345 10.632876 7.218887 7.173583 10.480138 38 H 4.576735 12.399387 9.227736 9.030179 11.899011 39 H 2.670577 14.528747 11.573905 11.239914 13.707167 40 H 2.673086 13.199751 11.381968 10.517484 11.695009 41 H 4.593456 10.786415 8.958020 8.085091 9.488866 42 H 10.752476 4.601684 3.834390 4.499456 6.126597 43 H 10.603229 5.160361 2.769390 4.375347 7.150796 36 37 38 39 40 36 H 0.000000 37 H 5.543266 0.000000 38 H 6.607358 2.178811 0.000000 39 H 8.334609 4.632042 2.454214 0.000000 40 H 6.563667 6.319292 4.959792 4.304949 0.000000 41 H 4.127321 4.798431 4.299731 4.959055 2.479718 42 H 2.721426 6.903097 8.300884 10.220706 8.792819 43 H 3.412016 5.864297 7.514433 9.646166 9.003794 41 42 43 41 H 0.000000 42 H 6.436212 0.000000 43 H 6.642843 1.780199 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): 0.3469571 0.0568937 0.0542807 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 2809.8181953153 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-14576.chk" B after Tr= 0.049614 -0.022694 0.013056 Rot= 0.999998 0.000366 -0.000099 -0.001893 Ang= 0.22 deg. B after Tr= 0.014862 -0.013308 0.008448 Rot= 1.000000 0.000489 -0.000147 -0.000172 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= 36666048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1946. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3302 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1946. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2785 1239. Error on total polarization charges = 0.00790 SCF Done: E(RM06L) = -1754.61113171 A.U. after 20 cycles NFock= 20 Conv=0.71D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000836679 -0.000194667 -0.000384452 2 9 0.000058326 0.000205336 0.000118700 3 9 0.000564930 -0.000817618 0.000814815 4 8 0.001370055 -0.000269974 -0.000306502 5 1 -0.001218875 -0.000006712 -0.000143444 6 7 -0.000462505 0.000714295 0.000305793 7 7 -0.000109526 -0.000760832 -0.000108951 8 7 0.000036635 0.000074765 0.000938807 9 7 -0.000258568 -0.000296585 0.000522443 10 7 0.000064559 0.000090939 -0.000275507 11 6 0.000326787 -0.000177530 -0.000511765 12 6 0.000529933 0.000387228 -0.000164761 13 6 -0.000499997 0.000226716 -0.000844493 14 6 -0.000383524 0.000149257 -0.000378722 15 6 0.000389247 0.000683675 0.000763361 16 6 -0.000394289 0.000200991 0.000054885 17 6 -0.000010582 0.000181780 -0.000092162 18 6 0.000255357 -0.000453642 0.000142223 19 6 -0.000246286 -0.000315891 -0.000146516 20 6 -0.000095887 -0.000656256 -0.000082231 21 6 0.000059438 -0.000081118 0.000165872 22 6 0.000720215 0.000090251 -0.000194304 23 6 0.000843007 0.000420686 0.000233488 24 6 -0.000541827 0.000258497 -0.000263060 25 6 -0.000038926 -0.000121150 -0.000090978 26 6 -0.000069707 0.000771254 0.000047012 27 6 0.000050742 0.000472971 -0.000544643 28 6 -0.000023740 0.000266427 0.000011306 29 6 0.000131339 -0.000839426 -0.000057991 30 6 -0.000029648 -0.000323426 0.000223695 31 6 -0.000151400 -0.000203905 0.000582577 32 1 0.000100289 0.000232756 -0.000511097 33 1 -0.000130765 -0.000538649 0.000233598 34 1 0.000088496 -0.000374336 -0.000223276 35 1 -0.000182351 0.000198317 -0.000292719 36 1 -0.000078639 0.000699477 -0.000176137 37 1 -0.000024634 -0.000313495 0.000385600 38 1 0.000110460 -0.000547099 -0.000134185 39 1 -0.000066476 -0.000236508 0.000446795 40 1 -0.000085963 0.000447396 0.000160466 41 1 0.000068826 0.000195542 -0.000444275 42 1 0.000062247 0.000848209 -0.000170153 43 1 0.000109908 -0.000287945 0.000390888 ------------------------------------------------------------------- Cartesian Forces: Max 0.001370055 RMS 0.000411836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002551611 RMS 0.000413156 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= -1.03D-04 DEPred=-3.53D-04 R= 2.93D-01 Trust test= 2.93D-01 RLast= 1.49D-01 DXMaxT set to 2.07D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00261 0.00994 0.01087 0.01160 0.01217 Eigenvalues --- 0.01388 0.01470 0.01566 0.01606 0.01669 Eigenvalues --- 0.01753 0.01785 0.01800 0.01828 0.01986 Eigenvalues --- 0.02016 0.02044 0.02051 0.02122 0.02130 Eigenvalues --- 0.02135 0.02168 0.02172 0.02172 0.02181 Eigenvalues --- 0.02196 0.02209 0.02212 0.02226 0.02261 Eigenvalues --- 0.02293 0.02321 0.02437 0.02445 0.02477 Eigenvalues --- 0.02527 0.03270 0.04426 0.05501 0.06231 Eigenvalues --- 0.07152 0.07534 0.09309 0.12629 0.13263 Eigenvalues --- 0.15985 0.15990 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16009 0.16153 Eigenvalues --- 0.16445 0.17512 0.19153 0.22003 0.22113 Eigenvalues --- 0.22223 0.22983 0.23477 0.23533 0.23654 Eigenvalues --- 0.23752 0.24093 0.24679 0.24866 0.24927 Eigenvalues --- 0.24979 0.24997 0.24998 0.25000 0.25310 Eigenvalues --- 0.26324 0.26534 0.26862 0.27744 0.34162 Eigenvalues --- 0.34229 0.34746 0.34842 0.34936 0.35039 Eigenvalues --- 0.35137 0.35162 0.35228 0.35311 0.35449 Eigenvalues --- 0.35590 0.35632 0.36253 0.36733 0.39448 Eigenvalues --- 0.39510 0.41304 0.41416 0.41742 0.42281 Eigenvalues --- 0.43539 0.44164 0.44889 0.45133 0.45369 Eigenvalues --- 0.45932 0.46670 0.46683 0.47751 0.48455 Eigenvalues --- 0.48644 0.50094 0.51208 0.51483 0.51915 Eigenvalues --- 0.53151 0.53734 0.54523 0.55166 0.56410 Eigenvalues --- 0.58552 0.62593 1.22460 RFO step: Lambda=-9.94862635D-05 EMin= 2.60875726D-03 Quartic linear search produced a step of -0.33293. Iteration 1 RMS(Cart)= 0.02805758 RMS(Int)= 0.00022783 Iteration 2 RMS(Cart)= 0.00049713 RMS(Int)= 0.00000264 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37899 0.00018 0.00185 -0.00239 -0.00054 3.37845 R2 3.19829 0.00048 0.00221 -0.00233 -0.00012 3.19817 R3 2.54887 -0.00022 -0.00160 0.00213 0.00053 2.54940 R4 2.58508 0.00043 -0.00257 0.00442 0.00184 2.58692 R5 1.82474 0.00120 0.00098 0.00012 0.00110 1.82584 R6 2.67878 0.00028 0.00215 -0.00306 -0.00091 2.67787 R7 2.57242 -0.00041 -0.00009 -0.00036 -0.00045 2.57197 R8 2.49750 0.00022 -0.00029 0.00031 0.00002 2.49752 R9 2.57309 0.00022 0.00101 -0.00151 -0.00051 2.57258 R10 2.50336 0.00018 -0.00023 0.00051 0.00028 2.50364 R11 2.55276 -0.00000 0.00040 -0.00039 0.00001 2.55277 R12 2.72623 -0.00008 -0.00060 0.00065 0.00005 2.72628 R13 2.53748 0.00028 -0.00098 0.00184 0.00086 2.53833 R14 2.54182 -0.00042 0.00060 -0.00136 -0.00076 2.54106 R15 2.20875 -0.00024 -0.00007 -0.00002 -0.00009 2.20865 R16 2.04189 0.00057 0.00055 0.00021 0.00076 2.04265 R17 2.03989 0.00059 0.00055 0.00034 0.00089 2.04078 R18 2.92913 0.00011 -0.00046 0.00093 0.00047 2.92960 R19 2.05539 0.00078 0.00071 0.00034 0.00105 2.05645 R20 2.06427 0.00047 0.00054 0.00025 0.00079 2.06507 R21 2.95663 -0.00152 -0.00062 -0.00230 -0.00293 2.95370 R22 2.78815 0.00042 -0.00009 0.00083 0.00075 2.78890 R23 2.63763 0.00026 -0.00026 0.00086 0.00060 2.63823 R24 2.63768 -0.00188 -0.00005 -0.00232 -0.00237 2.63530 R25 2.62355 0.00013 0.00025 -0.00018 0.00007 2.62362 R26 2.04573 0.00037 0.00044 0.00011 0.00055 2.04628 R27 2.64059 -0.00017 0.00106 -0.00199 -0.00093 2.63966 R28 2.60121 0.00004 -0.00212 0.00321 0.00108 2.60230 R29 2.05597 0.00040 0.00020 0.00053 0.00073 2.05669 R30 2.58487 0.00005 -0.00115 0.00178 0.00063 2.58550 R31 2.61037 0.00026 0.00044 -0.00031 0.00013 2.61050 R32 2.04879 0.00068 0.00043 0.00058 0.00102 2.04981 R33 2.64629 -0.00005 -0.00133 0.00193 0.00059 2.64688 R34 2.04254 0.00048 0.00037 0.00043 0.00080 2.04334 R35 2.76968 -0.00007 0.00006 -0.00022 -0.00016 2.76952 R36 2.65122 -0.00016 -0.00010 -0.00008 -0.00018 2.65104 R37 2.65201 -0.00019 0.00020 -0.00066 -0.00047 2.65154 R38 2.61637 0.00012 -0.00027 0.00066 0.00039 2.61676 R39 2.04926 0.00057 0.00060 0.00027 0.00088 2.05014 R40 2.65225 -0.00014 0.00015 -0.00049 -0.00034 2.65191 R41 2.04795 0.00050 0.00050 0.00028 0.00078 2.04873 R42 2.65310 -0.00012 -0.00006 -0.00010 -0.00016 2.65294 R43 2.69207 0.00026 -0.00004 0.00053 0.00049 2.69256 R44 2.61525 0.00019 -0.00019 0.00063 0.00044 2.61570 R45 2.04838 0.00047 0.00053 0.00018 0.00071 2.04909 R46 2.04808 0.00047 0.00035 0.00046 0.00082 2.04890 A1 1.54869 0.00001 -0.00071 0.00124 0.00053 1.54921 A2 1.89447 -0.00038 -0.00164 0.00070 -0.00094 1.89353 A3 1.78089 0.00055 0.00154 -0.00169 -0.00014 1.78075 A4 1.77265 0.00069 0.00182 -0.00179 0.00002 1.77268 A5 1.91688 -0.00050 -0.00140 0.00133 -0.00007 1.91681 A6 2.10331 0.00037 -0.00019 0.00066 0.00047 2.10378 A7 2.25465 0.00014 0.00123 -0.00156 -0.00033 2.25432 A8 1.95351 0.00034 0.00016 0.00061 0.00076 1.95428 A9 2.02429 -0.00070 -0.00190 0.00198 0.00008 2.02438 A10 2.14573 0.00031 0.00079 -0.00089 -0.00009 2.14564 A11 2.11310 0.00039 0.00111 -0.00108 0.00004 2.11314 A12 1.92987 -0.00003 -0.00005 0.00020 0.00015 1.93002 A13 2.21861 -0.00004 0.00002 -0.00047 -0.00045 2.21816 A14 2.13467 0.00007 0.00004 0.00029 0.00032 2.13499 A15 1.94536 0.00045 0.00098 -0.00040 0.00058 1.94594 A16 1.88188 -0.00013 0.00015 -0.00075 -0.00060 1.88128 A17 1.91226 -0.00014 0.00003 -0.00044 -0.00041 1.91184 A18 1.92809 -0.00016 -0.00013 -0.00033 -0.00046 1.92763 A19 1.88526 -0.00020 -0.00100 0.00094 -0.00006 1.88520 A20 1.91096 0.00017 -0.00003 0.00101 0.00098 1.91194 A21 1.81712 0.00007 -0.00003 0.00228 0.00225 1.81936 A22 1.93851 0.00031 0.00027 0.00151 0.00178 1.94029 A23 1.95569 0.00047 0.00053 0.00276 0.00329 1.95898 A24 1.90053 -0.00028 -0.00080 -0.00171 -0.00253 1.89801 A25 1.93651 0.00005 0.00168 -0.00338 -0.00171 1.93480 A26 1.91324 -0.00059 -0.00155 -0.00144 -0.00300 1.91023 A27 2.08531 0.00199 0.00140 0.00224 0.00364 2.08895 A28 2.12330 -0.00255 -0.00310 -0.00098 -0.00408 2.11923 A29 2.06829 0.00055 0.00156 -0.00133 0.00023 2.06852 A30 2.08206 -0.00050 0.00053 -0.00184 -0.00130 2.08075 A31 2.12215 0.00040 -0.00034 0.00163 0.00130 2.12345 A32 2.07769 0.00010 -0.00039 0.00029 -0.00009 2.07760 A33 2.06804 0.00013 0.00060 -0.00060 -0.00000 2.06803 A34 2.08817 -0.00014 0.00030 -0.00098 -0.00068 2.08750 A35 2.12616 0.00001 -0.00087 0.00154 0.00066 2.12682 A36 2.05329 -0.00004 -0.00229 0.00346 0.00117 2.05446 A37 2.07543 0.00005 0.00136 -0.00197 -0.00061 2.07482 A38 2.15362 -0.00001 0.00089 -0.00145 -0.00056 2.15306 A39 2.12104 -0.00015 0.00543 -0.00838 -0.00295 2.11808 A40 2.06584 -0.00163 0.00074 -0.00461 -0.00386 2.06198 A41 2.10227 0.00150 0.00355 -0.00198 0.00157 2.10384 A42 2.11335 0.00013 -0.00439 0.00663 0.00224 2.11559 A43 2.23252 0.00097 0.00079 0.00115 0.00194 2.23446 A44 2.04515 -0.00072 0.00013 -0.00220 -0.00207 2.04307 A45 2.00525 -0.00025 -0.00089 0.00106 0.00017 2.00541 A46 1.96678 -0.00030 0.00006 -0.00089 -0.00084 1.96594 A47 2.18419 0.00068 -0.00001 0.00165 0.00164 2.18583 A48 2.13060 -0.00037 -0.00000 -0.00052 -0.00052 2.13008 A49 1.95155 -0.00006 -0.00003 -0.00013 -0.00017 1.95138 A50 2.09756 0.00016 0.00023 0.00025 0.00048 2.09804 A51 2.23407 -0.00010 -0.00023 -0.00012 -0.00035 2.23372 A52 2.00410 0.00000 0.00047 -0.00081 -0.00034 2.00376 A53 2.09676 -0.00019 -0.00093 0.00097 0.00004 2.09680 A54 2.18229 0.00018 0.00047 -0.00015 0.00032 2.18261 A55 2.11994 0.00027 0.00031 0.00040 0.00070 2.12064 A56 2.08638 -0.00015 0.00008 -0.00057 -0.00050 2.08588 A57 2.07687 -0.00012 -0.00038 0.00018 -0.00020 2.07667 A58 2.10766 0.00008 0.00024 -0.00011 0.00013 2.10779 A59 2.10313 -0.00010 -0.00038 0.00016 -0.00022 2.10292 A60 2.07239 0.00002 0.00014 -0.00006 0.00009 2.07247 A61 2.09045 0.00013 0.00030 -0.00006 0.00024 2.09069 A62 2.10119 0.00005 0.00010 0.00018 0.00028 2.10147 A63 2.09155 -0.00018 -0.00040 -0.00012 -0.00052 2.09102 A64 2.09314 -0.00028 -0.00062 0.00009 -0.00054 2.09260 A65 2.09387 0.00004 0.00019 -0.00009 0.00010 2.09397 A66 2.09617 0.00023 0.00043 0.00000 0.00044 2.09661 A67 2.09058 0.00020 0.00045 -0.00003 0.00042 2.09099 A68 2.09087 -0.00019 -0.00045 -0.00007 -0.00052 2.09035 A69 2.10174 -0.00001 0.00001 0.00010 0.00010 2.10184 A70 2.10767 -0.00001 0.00002 -0.00007 -0.00005 2.10762 A71 2.07576 -0.00014 -0.00061 0.00029 -0.00032 2.07544 A72 2.09976 0.00015 0.00059 -0.00022 0.00036 2.10013 A73 3.13661 0.00039 0.00201 0.00908 0.01108 3.14769 A74 3.14119 0.00003 0.00027 0.00066 0.00093 3.14211 D1 -0.00352 -0.00046 -0.00592 -0.00660 -0.01252 -0.01604 D2 3.07780 -0.00025 -0.00507 -0.00204 -0.00711 3.07069 D3 -0.00621 0.00049 0.00628 0.00687 0.01315 0.00694 D4 3.13600 0.00012 0.00180 0.00148 0.00328 3.13929 D5 -2.99293 0.00026 0.00092 0.00379 0.00472 -2.98822 D6 -0.95016 0.00012 0.00010 0.00378 0.00387 -0.94629 D7 1.19619 -0.00008 -0.00135 0.00501 0.00366 1.19985 D8 0.00652 -0.00019 -0.00147 -0.00173 -0.00320 0.00332 D9 3.13622 -0.00005 -0.00080 0.00035 -0.00045 3.13577 D10 -0.01536 0.00019 0.00121 0.00208 0.00328 -0.01208 D11 3.13487 -0.00003 -0.00002 -0.00102 -0.00105 3.13382 D12 -0.01414 0.00003 -0.00023 0.00070 0.00047 -0.01367 D13 -3.02947 0.00002 0.00227 -0.00232 -0.00004 -3.02951 D14 0.00468 0.00011 0.00108 0.00065 0.00174 0.00642 D15 -3.12525 -0.00003 0.00042 -0.00138 -0.00096 -3.12621 D16 0.01969 -0.00015 -0.00069 -0.00184 -0.00253 0.01716 D17 -3.13005 0.00005 0.00047 0.00108 0.00155 -3.12850 D18 3.02086 -0.00014 -0.00364 0.00176 -0.00188 3.01898 D19 -0.12888 0.00006 -0.00248 0.00468 0.00220 -0.12668 D20 1.72257 -0.00001 -0.00252 0.00247 -0.00005 1.72252 D21 -0.39642 -0.00001 -0.00307 0.00362 0.00055 -0.39586 D22 -2.47495 -0.00007 -0.00313 0.00310 -0.00003 -2.47498 D23 -1.26560 0.00003 0.00077 -0.00148 -0.00072 -1.26631 D24 2.89860 0.00003 0.00023 -0.00034 -0.00011 2.89849 D25 0.82007 -0.00002 0.00016 -0.00086 -0.00070 0.81937 D26 0.01263 0.00029 0.00383 0.00441 0.00823 0.02086 D27 -3.07080 0.00005 0.00300 -0.00008 0.00293 -3.06787 D28 -0.01785 0.00009 0.00106 0.00093 0.00199 -0.01586 D29 3.13204 -0.00003 -0.00056 -0.00086 -0.00142 3.13062 D30 1.21023 -0.00029 -0.01066 -0.02546 -0.03612 1.17411 D31 -0.85875 -0.00056 -0.01058 -0.02759 -0.03817 -0.89692 D32 -2.96600 0.00033 -0.00917 -0.02258 -0.03176 -2.99776 D33 -2.98107 -0.00027 -0.00991 -0.02689 -0.03680 -3.01788 D34 1.23314 -0.00053 -0.00983 -0.02903 -0.03885 1.19429 D35 -0.87411 0.00036 -0.00843 -0.02401 -0.03244 -0.90656 D36 -0.89138 -0.00027 -0.01064 -0.02528 -0.03592 -0.92730 D37 -2.96035 -0.00053 -0.01056 -0.02741 -0.03797 -2.99832 D38 1.21558 0.00035 -0.00916 -0.02240 -0.03156 1.18402 D39 -0.09192 0.00009 0.01283 -0.00501 0.00783 -0.08409 D40 -3.11147 0.00012 0.01410 -0.00426 0.00984 -3.10163 D41 1.89917 0.00019 0.01248 -0.00243 0.01005 1.90921 D42 -1.12038 0.00021 0.01374 -0.00168 0.01206 -1.10832 D43 -2.26253 -0.00030 0.01308 -0.00856 0.00452 -2.25800 D44 1.00111 -0.00027 0.01434 -0.00781 0.00654 1.00765 D45 0.21259 0.00002 0.00182 -0.00233 -0.00051 0.21208 D46 -2.95534 0.00007 0.00312 -0.00217 0.00096 -2.95438 D47 -1.81029 -0.00039 0.00046 -0.00473 -0.00427 -1.81455 D48 1.30496 -0.00034 0.00176 -0.00457 -0.00280 1.30216 D49 2.37317 0.00031 0.00140 0.00050 0.00190 2.37507 D50 -0.79476 0.00037 0.00271 0.00066 0.00336 -0.79140 D51 -3.04215 0.00025 0.00159 0.00110 0.00269 -3.03946 D52 0.04436 0.00008 -0.00217 0.00274 0.00057 0.04493 D53 -0.01875 0.00000 0.00003 0.00039 0.00042 -0.01834 D54 3.06775 -0.00016 -0.00373 0.00203 -0.00170 3.06605 D55 -0.00733 0.00006 0.00065 -0.00197 -0.00132 -0.00865 D56 3.07136 0.00005 -0.00085 -0.00129 -0.00214 3.06922 D57 -3.02803 -0.00002 0.00191 -0.00147 0.00044 -3.02759 D58 0.05066 -0.00002 0.00041 -0.00079 -0.00038 0.05028 D59 -3.13698 -0.00003 -0.00130 0.00187 0.00057 -3.13642 D60 -0.03898 0.00002 -0.00053 0.00066 0.00012 -0.03885 D61 0.05828 0.00012 0.00236 0.00022 0.00258 0.06086 D62 -3.12690 0.00017 0.00312 -0.00099 0.00214 -3.12476 D63 -3.12143 0.00002 0.00112 -0.00215 -0.00103 -3.12246 D64 0.06287 0.00001 0.00205 -0.00312 -0.00107 0.06180 D65 0.06424 -0.00004 0.00034 -0.00094 -0.00060 0.06364 D66 -3.03464 -0.00004 0.00127 -0.00191 -0.00064 -3.03528 D67 -0.03199 0.00001 0.00015 0.00047 0.00062 -0.03137 D68 3.06482 0.00001 -0.00081 0.00148 0.00067 3.06548 D69 3.05237 -0.00009 -0.00216 0.00099 -0.00117 3.05120 D70 -0.02501 0.00003 -0.00051 0.00038 -0.00014 -0.02515 D71 0.03751 -0.00012 -0.00042 -0.00184 -0.00226 0.03525 D72 3.11347 0.00011 0.00051 0.00312 0.00363 3.11710 D73 -3.07825 -0.00017 -0.00171 -0.00196 -0.00367 -3.08192 D74 -0.00229 0.00007 -0.00078 0.00301 0.00223 -0.00007 D75 0.01516 -0.00045 -0.00571 -0.00611 -0.01182 0.00334 D76 -3.13520 -0.00033 -0.00401 -0.00421 -0.00821 3.13977 D77 -3.12711 -0.00004 -0.00081 -0.00020 -0.00100 -3.12811 D78 0.00571 0.00008 0.00090 0.00170 0.00261 0.00832 D79 -3.11317 0.00009 -0.00022 0.00392 0.00370 -3.10947 D80 0.02619 0.00008 -0.00022 0.00383 0.00361 0.02980 D81 0.03762 -0.00003 -0.00201 0.00193 -0.00008 0.03754 D82 -3.10620 -0.00004 -0.00201 0.00184 -0.00017 -3.10638 D83 3.14021 0.00001 0.00015 0.00010 0.00025 3.14045 D84 0.00216 0.00001 0.00009 0.00019 0.00028 0.00244 D85 0.00083 0.00002 0.00015 0.00019 0.00034 0.00117 D86 -3.13722 0.00002 0.00009 0.00029 0.00037 -3.13684 D87 -3.14034 -0.00000 -0.00003 -0.00009 -0.00012 -3.14046 D88 0.00126 0.00000 -0.00016 0.00021 0.00005 0.00130 D89 -0.00092 -0.00001 -0.00003 -0.00018 -0.00021 -0.00113 D90 3.14067 -0.00000 -0.00016 0.00012 -0.00004 3.14063 D91 -0.00035 -0.00001 -0.00013 -0.00001 -0.00014 -0.00049 D92 -3.14062 -0.00001 -0.00006 -0.00005 -0.00011 -3.14073 D93 3.13776 -0.00001 -0.00007 -0.00010 -0.00017 3.13758 D94 -0.00251 -0.00001 -0.00000 -0.00014 -0.00015 -0.00266 D95 -0.00005 -0.00001 -0.00001 -0.00018 -0.00019 -0.00025 D96 -3.14058 -0.00000 -0.00001 -0.00015 -0.00016 -3.14074 D97 3.14022 -0.00001 -0.00008 -0.00014 -0.00022 3.14000 D98 -0.00031 -0.00001 -0.00008 -0.00011 -0.00018 -0.00049 D99 -0.00003 0.00001 0.00012 0.00019 0.00032 0.00029 D100 -3.14119 0.00000 0.00010 -0.00010 -0.00000 -3.14119 D101 3.14049 0.00001 0.00013 0.00016 0.00028 3.14078 D102 -0.00067 0.00000 0.00010 -0.00013 -0.00004 -0.00070 D103 0.00053 -0.00001 -0.00010 -0.00001 -0.00012 0.00041 D104 -3.14107 -0.00001 0.00003 -0.00031 -0.00029 -3.14136 D105 -3.14150 0.00000 -0.00008 0.00028 0.00021 -3.14129 D106 0.00009 0.00000 0.00006 -0.00002 0.00003 0.00012 Item Value Threshold Converged? Maximum Force 0.002552 0.000002 NO RMS Force 0.000413 0.000001 NO Maximum Displacement 0.164057 0.000006 NO RMS Displacement 0.028072 0.000004 NO Predicted change in Energy=-7.910184D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.194461 5.358189 7.775748 2 9 0 0.033211 7.363463 1.076394 3 9 0 2.825197 10.180965 4.818494 4 8 0 2.576433 5.943508 5.048214 5 1 0 1.627676 5.760852 5.053062 6 7 0 4.948457 6.152949 1.658006 7 7 0 4.792255 8.209367 2.624792 8 7 0 4.645165 7.223752 3.552265 9 7 0 1.775922 7.735245 8.787546 10 7 0 0.068898 9.102267 16.074389 11 6 0 4.974592 7.506371 1.516719 12 6 0 4.728923 6.015485 2.954004 13 6 0 4.282628 7.544301 4.911367 14 6 0 2.765102 7.343755 5.156838 15 6 0 1.971554 8.107955 4.048076 16 6 0 1.290995 7.388157 3.064306 17 6 0 0.692178 8.073148 2.015614 18 6 0 0.711438 9.467785 1.939496 19 6 0 1.414908 10.152177 2.905456 20 6 0 2.043660 9.495433 3.927852 21 6 0 2.374923 7.858710 6.483728 22 6 0 2.095155 7.137103 7.627986 23 6 0 1.822330 5.510672 9.419672 24 6 0 1.633055 6.848624 9.788361 25 6 0 1.297916 7.310433 11.138289 26 6 0 1.179517 6.414476 12.211271 27 6 0 0.863475 6.867686 13.480992 28 6 0 0.659078 8.238488 13.701134 29 6 0 0.776039 9.143606 12.634386 30 6 0 1.092350 8.679042 11.369458 31 6 0 0.334734 8.709327 15.006236 32 1 0 5.141452 7.995019 0.567098 33 1 0 4.627715 5.091013 3.502978 34 1 0 1.262251 6.305708 3.069509 35 1 0 0.142764 9.959132 1.152283 36 1 0 2.316227 8.935864 6.597272 37 1 0 1.748083 4.631335 10.044527 38 1 0 1.337664 5.351752 12.060989 39 1 0 0.774239 6.170175 14.306146 40 1 0 0.618031 10.202396 12.806926 41 1 0 1.185027 9.370584 10.539558 42 1 0 4.563916 8.579345 5.095198 43 1 0 4.825405 6.890386 5.598368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.319390 0.000000 3 F 5.692307 5.453147 0.000000 4 O 2.815661 4.925404 4.250964 0.000000 5 H 2.810054 4.574338 4.585464 0.966192 0.000000 6 N 6.755954 5.095416 5.542728 4.142931 4.765264 7 N 6.435068 5.075587 3.545256 3.989606 4.680414 8 N 5.227244 5.236370 3.696043 2.855965 3.673922 9 N 2.617118 7.914362 4.778692 4.223001 4.226887 10 N 9.348988 15.098495 11.638554 11.740614 11.621724 11 C 7.177692 4.963019 4.761835 4.545896 5.172466 12 C 5.486780 5.233754 4.944869 3.004016 3.753481 13 C 4.164638 5.726890 3.014089 2.343580 3.201490 14 C 3.335685 4.910564 2.857945 1.417070 1.951945 15 C 4.637504 3.625236 2.370574 2.459875 2.576265 16 C 5.209099 2.352535 3.637407 2.770425 2.591645 17 C 6.542706 1.349082 4.104729 4.157216 3.930389 18 C 7.290403 2.373418 3.642146 5.055973 4.926981 19 C 6.878211 3.609914 2.376859 4.863481 4.892977 20 C 5.652065 4.088766 1.368941 3.762343 3.922529 21 C 2.820370 5.913387 2.892857 2.401937 2.646921 22 C 1.787800 6.872132 4.206104 2.882970 2.956828 23 C 1.692400 8.731785 6.632362 4.457091 4.378100 24 C 2.566552 8.872594 6.101253 4.917133 4.858635 25 C 3.990204 10.141204 7.107205 6.371193 6.288078 26 C 4.671158 11.233881 8.458597 7.313178 7.201946 27 C 6.049786 12.442233 9.479717 8.654483 8.534581 28 C 6.764889 12.670495 9.347010 9.155120 9.047984 29 C 6.320417 11.717845 8.146370 8.428051 8.345345 30 C 5.015721 10.430709 6.940725 7.045833 6.978485 31 C 8.183439 13.997956 10.590478 10.575310 10.460921 32 H 8.222060 5.172269 5.312039 5.555935 6.120620 33 H 4.924294 5.671137 5.557632 2.705968 3.442627 34 H 4.890347 2.569415 4.529831 2.402818 2.089231 35 H 8.321565 2.599088 4.548160 6.101333 5.920017 36 H 3.768739 6.177758 2.230108 3.379568 3.597135 37 H 2.423825 9.530620 7.698701 5.231741 5.119085 38 H 4.370061 11.243216 8.831070 7.145890 7.025846 39 H 6.732195 13.304112 10.502781 9.434436 9.301369 40 H 7.159904 12.083333 8.287768 9.064826 8.992725 41 H 4.975633 9.742007 6.006451 6.620855 6.582381 42 H 4.814095 6.177090 2.380105 3.301504 4.070280 43 H 3.743058 6.605843 3.928988 2.501424 3.434920 6 7 8 9 10 6 N 0.000000 7 N 2.277703 0.000000 8 N 2.197004 1.361352 0.000000 9 N 7.962348 6.877687 5.991856 0.000000 10 N 15.502925 14.282822 13.463826 7.607941 0.000000 11 C 1.361028 1.324868 2.081308 7.946622 15.444691 12 C 1.321629 2.219349 1.350867 6.760769 14.261436 13 C 3.600493 2.435253 1.442686 4.620043 12.033114 14 C 4.292655 3.357065 2.474609 3.783356 11.382214 15 C 4.289107 3.161071 2.859342 4.758126 12.216422 16 C 4.108583 3.623035 3.393463 5.754225 13.179300 17 C 4.683050 4.147322 4.325376 6.866422 14.110164 18 C 5.386994 4.325079 4.807381 7.143571 14.154210 19 C 5.480505 3.906374 4.407789 6.369527 13.279113 20 C 4.976168 3.302530 3.474108 5.175575 12.312296 21 C 5.728900 4.567038 3.761734 2.383615 9.942080 22 C 6.689586 5.784120 4.808488 1.343229 8.905577 23 C 8.392178 7.891375 6.732719 2.313107 7.762688 24 C 8.807868 7.946627 6.935591 1.344671 6.858544 25 C 10.224578 9.246519 8.292125 2.436175 5.393166 26 C 11.209136 10.400677 9.361839 3.717799 4.835429 27 C 12.529203 11.622929 10.630502 4.859388 3.514315 28 C 12.953193 11.822409 10.950714 5.063985 2.593600 29 C 12.117509 10.825653 10.056883 4.216803 3.512175 30 C 10.750024 9.506790 8.709125 2.832718 4.833523 31 C 14.352588 13.168888 12.328025 6.457397 1.168769 32 H 2.149546 2.098092 3.122879 8.886508 16.353375 33 H 2.152790 3.243827 2.133380 6.561352 13.961137 34 H 3.950164 4.035173 3.538356 5.916366 13.355588 35 H 6.151217 5.181480 5.789114 8.118505 14.946870 36 H 6.250568 4.736993 4.198493 2.555526 9.741351 37 H 9.104475 8.781900 7.567244 3.348886 7.692081 38 H 11.040916 10.447104 9.318924 4.072904 5.637686 39 H 13.319154 12.520255 11.477807 5.823037 3.495904 40 H 12.627314 11.183567 10.523254 4.856229 3.491152 41 H 10.168508 8.775194 8.087256 2.468408 5.652618 42 H 4.224874 2.508372 2.055450 4.703067 11.875237 43 H 4.010662 3.253146 2.080902 4.492659 11.715963 11 12 13 14 15 11 C 0.000000 12 C 2.085398 0.000000 13 C 3.464663 2.523436 0.000000 14 C 4.261309 3.236259 1.550278 0.000000 15 C 3.973400 3.630222 2.530621 1.563033 0.000000 16 C 3.997235 3.703478 3.519359 2.560010 1.396092 17 C 4.348471 4.627079 4.642887 3.833577 2.401857 18 C 4.711727 5.393310 5.028440 4.368103 2.807693 19 C 4.647605 5.300687 4.364461 3.844344 2.407131 20 C 4.284891 4.502117 3.128450 2.580814 1.394542 21 C 5.617259 4.625770 2.492090 1.475823 2.481377 22 C 6.765730 5.480955 3.511534 2.568678 3.711278 23 C 8.739350 7.106897 5.523905 4.735057 5.968433 24 C 8.945310 7.548971 5.593682 4.793505 5.886542 25 C 10.301987 8.968345 6.909252 6.158855 7.166655 26 C 11.400363 9.922423 8.012141 7.289902 8.374542 27 C 12.667005 11.246573 9.251318 8.551863 9.578414 28 C 12.946800 11.704965 9.532682 8.845388 9.742750 29 C 11.996287 10.914222 8.631279 7.944153 8.730782 30 C 10.654737 9.546678 7.291944 6.570977 7.396065 31 C 14.315812 13.108089 10.901814 10.236314 11.096040 32 H 1.080925 3.128267 4.451224 5.209308 4.709375 33 H 3.146348 1.079937 2.849784 3.358486 4.056385 34 H 4.199313 3.480717 3.748231 2.773634 2.169977 35 H 5.430968 6.311213 6.091026 5.454660 3.893193 36 H 5.909515 5.255770 2.940316 2.193433 2.702338 37 H 9.560320 7.815165 6.423288 5.681642 6.935002 38 H 11.360074 9.740553 8.037238 7.326184 8.497368 39 H 13.527669 12.022254 10.122198 9.436666 10.507929 40 H 12.398264 11.467769 9.101352 8.444264 9.106930 41 H 9.962315 9.019785 6.678846 5.964759 6.659745 42 H 3.758383 3.344446 1.088224 2.183166 2.835315 43 H 4.130563 2.787009 1.092786 2.155305 3.468478 16 17 18 19 20 16 C 0.000000 17 C 1.388362 0.000000 18 C 2.434325 1.396846 0.000000 19 C 2.771353 2.374136 1.377076 0.000000 20 C 2.398505 2.739717 2.393561 1.368187 0.000000 21 C 3.617840 4.779295 5.099642 4.357253 3.053048 22 C 4.640784 5.860311 6.301243 5.644086 4.388094 23 C 6.648153 7.916034 8.534978 8.009031 6.788770 24 C 6.754334 7.924665 8.325507 7.637764 6.443583 25 C 8.074360 9.174522 9.466568 8.710267 7.571048 26 C 9.199318 10.341186 10.726190 10.031153 8.879982 27 C 10.438439 11.529847 11.831726 11.087557 9.977994 28 C 10.689458 11.686737 11.825821 10.990003 9.950580 29 C 9.743368 10.672921 10.699997 9.801911 8.805362 30 C 8.407223 9.381985 9.470554 8.597296 7.546455 31 C 12.052785 13.011102 13.094154 12.234275 11.236948 32 H 4.629292 4.679779 4.865957 4.899834 4.810636 33 H 4.074678 5.156920 6.077651 6.024496 5.124136 34 H 1.082843 2.135304 3.402802 3.852992 3.394363 35 H 3.403554 2.145724 1.088355 2.174680 3.395910 36 H 3.991033 4.936943 4.955114 3.990150 2.741024 37 H 7.518809 8.799117 9.495126 9.030894 7.820520 38 H 9.224394 10.427474 10.944337 10.337981 9.155133 39 H 11.319430 12.437252 12.798915 12.093078 10.971680 40 H 10.163241 10.999619 10.892631 9.933613 9.020542 41 H 7.734381 8.636196 8.613641 7.677451 6.668396 42 H 4.031807 4.972970 5.058593 4.145483 2.924655 43 H 4.377362 5.596303 6.079066 5.433465 4.161129 21 22 23 24 25 21 C 0.000000 22 C 1.381417 0.000000 23 C 3.799791 2.435128 0.000000 24 C 3.534295 2.227999 1.400669 0.000000 25 C 4.808897 3.603867 2.543185 1.465568 0.000000 26 C 6.026571 4.729385 3.003847 2.502933 1.402871 27 C 7.226915 5.987261 4.388076 3.772020 2.423431 28 C 7.428278 6.337074 5.208172 4.264991 2.799568 29 C 6.483671 5.552492 4.962592 3.755166 2.423053 30 C 5.117450 4.169149 3.791187 2.478438 1.403135 31 C 8.804492 7.746583 6.607120 5.689822 4.224410 32 H 6.532899 7.737705 9.775306 9.932511 11.269050 33 H 4.649741 5.255096 6.561522 7.180754 8.620404 34 H 3.912384 4.707935 6.424199 6.750943 8.131172 35 H 6.149684 7.328739 9.537267 9.299359 10.395687 36 H 1.084711 2.084895 4.465626 3.873803 4.929485 37 H 4.846460 3.498429 1.081291 2.235000 2.928571 38 H 6.202144 4.838677 2.690114 2.737284 2.165499 39 H 8.161101 6.875870 5.040940 4.648466 3.407308 40 H 6.968671 6.196720 5.910677 4.624910 3.407352 41 H 4.489028 3.780744 4.069303 2.669327 2.148359 42 H 2.690542 3.819667 5.969432 5.797510 6.985401 43 H 2.779635 3.410936 5.052172 5.267722 6.581059 26 27 28 29 30 26 C 0.000000 27 C 1.384728 0.000000 28 C 2.411964 1.403331 0.000000 29 C 2.791052 2.429855 1.403876 0.000000 30 C 2.417542 2.791409 2.412162 1.384166 0.000000 31 C 3.713736 2.448995 1.424844 2.451331 3.714978 32 H 12.400879 13.650663 13.879981 12.883925 11.556560 33 H 9.459175 10.811421 11.386794 10.707079 9.340999 34 H 9.142783 10.434261 10.822704 9.988841 8.634276 35 H 11.659360 12.730810 12.676785 11.528436 10.340745 36 H 6.258314 7.333038 7.327847 6.233946 4.933314 37 H 2.863151 4.194411 5.250548 5.292714 4.309217 38 H 1.084886 2.130568 3.388776 3.875869 3.407235 39 H 2.147658 1.084143 2.158059 3.411169 3.875531 40 H 3.875359 3.410996 2.158292 1.084331 2.147534 41 H 3.396061 3.875555 3.399092 2.146415 1.084230 42 H 8.171861 9.324407 9.456536 8.456107 7.171334 43 H 7.566339 8.822311 9.210347 8.424958 7.102145 31 32 33 34 35 31 C 0.000000 32 H 15.234943 0.000000 33 H 12.800267 4.161318 0.000000 34 H 12.211598 4.915692 3.604126 0.000000 35 H 13.911538 5.402505 7.024182 4.275104 0.000000 36 H 8.642241 6.725331 5.449818 4.524787 5.951380 37 H 6.576179 10.613717 7.162085 7.189606 10.489732 38 H 4.577516 12.392143 9.172349 9.042259 11.901917 39 H 2.670315 14.531485 11.520517 11.248046 13.703251 40 H 2.673290 13.234321 11.347566 10.507925 11.666867 41 H 4.594722 10.816443 8.926382 8.074718 9.463279 42 H 10.776435 4.602030 3.835061 4.491529 6.082515 43 H 10.582186 5.160792 2.769022 4.408292 7.149266 36 37 38 39 40 36 H 0.000000 37 H 5.543945 0.000000 38 H 6.607243 2.180267 0.000000 39 H 8.333877 4.634414 2.455197 0.000000 40 H 6.561081 6.320172 4.960145 4.304749 0.000000 41 H 4.124344 4.798184 4.299891 4.959693 2.480797 42 H 2.726800 6.929037 8.327563 10.247307 8.813345 43 H 3.387885 5.860167 7.503147 9.630995 8.979684 41 42 43 41 H 0.000000 42 H 6.456315 0.000000 43 H 6.619599 1.781611 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): 0.3439838 0.0570346 0.0542714 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 2808.8081630465 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-14576.chk" B after Tr= -0.039960 0.020614 -0.011456 Rot= 0.999999 -0.000385 0.000061 0.001430 Ang= -0.17 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 3.55D-15 for 902. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2133 1821. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 902. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3275 1787. Error on total polarization charges = 0.00791 SCF Done: E(RM06L) = -1754.61119730 A.U. after 20 cycles NFock= 20 Conv=0.82D-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 0.000261005 -0.000209332 -0.000463733 2 9 0.000203565 0.000248915 0.000234359 3 9 0.000117678 -0.000064048 0.000353549 4 8 0.000559417 -0.000141215 0.000339453 5 1 -0.000601508 -0.000014079 -0.000005994 6 7 -0.000000741 0.000569586 0.000449209 7 7 -0.000017327 -0.000551911 -0.000336889 8 7 -0.000324561 -0.000034712 0.001029705 9 7 0.000084717 -0.000051216 0.000202167 10 7 0.000028204 -0.000303406 -0.000051154 11 6 0.000071812 0.000275535 -0.000778907 12 6 0.000077668 -0.000029588 -0.000167386 13 6 0.000025333 -0.000261905 -0.000311926 14 6 0.000141657 0.000449405 -0.000445569 15 6 0.000112014 -0.000267403 0.000034997 16 6 -0.000144936 0.000162445 0.000203929 17 6 -0.000192737 -0.000248270 -0.000128575 18 6 0.000205761 0.000248770 0.000149683 19 6 -0.000116923 -0.000651868 -0.000058380 20 6 -0.000062779 0.000214797 -0.000265140 21 6 -0.000142017 -0.000029174 0.000199396 22 6 -0.000217178 0.000197703 -0.000063911 23 6 -0.000215720 0.000257280 0.000200519 24 6 0.000135900 -0.000016811 -0.000268477 25 6 0.000025827 -0.000166517 -0.000025080 26 6 -0.000069940 0.000364818 0.000141737 27 6 0.000074987 0.000119922 -0.000488276 28 6 -0.000030901 -0.000195289 0.000231048 29 6 0.000058517 -0.000385561 -0.000124956 30 6 -0.000092074 0.000072120 0.000268151 31 6 -0.000048629 0.000628869 -0.000000324 32 1 0.000074178 0.000113119 -0.000255853 33 1 -0.000065348 -0.000184982 0.000107636 34 1 0.000092666 -0.000207122 -0.000136815 35 1 -0.000052726 0.000096478 -0.000104589 36 1 -0.000040513 0.000222287 -0.000032273 37 1 -0.000037252 -0.000111975 0.000153538 38 1 0.000058771 -0.000254134 -0.000074439 39 1 -0.000025490 -0.000113574 0.000183443 40 1 -0.000042607 0.000218661 0.000075695 41 1 0.000037587 0.000054419 -0.000167194 42 1 -0.000042510 0.000178403 0.000061308 43 1 0.000137155 -0.000199441 0.000136317 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029705 RMS 0.000252247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000745137 RMS 0.000174548 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= -6.56D-05 DEPred=-7.91D-05 R= 8.29D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 3.4843D-01 3.4324D-01 Trust test= 8.29D-01 RLast= 1.14D-01 DXMaxT set to 3.43D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00339 0.00964 0.01088 0.01164 0.01207 Eigenvalues --- 0.01380 0.01460 0.01561 0.01572 0.01672 Eigenvalues --- 0.01753 0.01800 0.01828 0.01864 0.02006 Eigenvalues --- 0.02044 0.02050 0.02122 0.02126 0.02133 Eigenvalues --- 0.02154 0.02172 0.02172 0.02180 0.02196 Eigenvalues --- 0.02209 0.02212 0.02218 0.02249 0.02266 Eigenvalues --- 0.02309 0.02321 0.02439 0.02446 0.02484 Eigenvalues --- 0.02551 0.03443 0.04389 0.05492 0.06385 Eigenvalues --- 0.07097 0.07573 0.09318 0.12599 0.13435 Eigenvalues --- 0.15984 0.15990 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16009 0.16113 Eigenvalues --- 0.16426 0.17238 0.19097 0.22002 0.22131 Eigenvalues --- 0.22562 0.22976 0.23482 0.23546 0.23657 Eigenvalues --- 0.23751 0.24051 0.24826 0.24896 0.24944 Eigenvalues --- 0.24982 0.24998 0.24999 0.25048 0.25597 Eigenvalues --- 0.26377 0.26575 0.27696 0.28242 0.34084 Eigenvalues --- 0.34233 0.34729 0.34821 0.34839 0.35038 Eigenvalues --- 0.35139 0.35164 0.35206 0.35301 0.35424 Eigenvalues --- 0.35590 0.35640 0.36065 0.36265 0.37779 Eigenvalues --- 0.39490 0.41181 0.41413 0.41684 0.42280 Eigenvalues --- 0.43573 0.44150 0.44657 0.45151 0.45281 Eigenvalues --- 0.45928 0.46516 0.46670 0.46727 0.48437 Eigenvalues --- 0.48874 0.49106 0.50831 0.51232 0.51697 Eigenvalues --- 0.53201 0.53583 0.53729 0.54955 0.56317 Eigenvalues --- 0.58513 0.62502 1.22446 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-4.54203430D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.56629 0.43371 Iteration 1 RMS(Cart)= 0.01702320 RMS(Int)= 0.00007618 Iteration 2 RMS(Cart)= 0.00015896 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37845 0.00013 0.00023 -0.00016 0.00008 3.37853 R2 3.19817 0.00036 0.00005 0.00041 0.00047 3.19864 R3 2.54940 -0.00039 -0.00023 0.00006 -0.00017 2.54922 R4 2.58692 0.00027 -0.00080 0.00189 0.00109 2.58801 R5 1.82584 0.00059 -0.00048 0.00145 0.00098 1.82682 R6 2.67787 0.00013 0.00039 -0.00059 -0.00020 2.67767 R7 2.57197 -0.00016 0.00020 -0.00054 -0.00034 2.57163 R8 2.49752 0.00025 -0.00001 0.00032 0.00031 2.49783 R9 2.57258 0.00055 0.00022 0.00028 0.00050 2.57308 R10 2.50364 0.00000 -0.00012 0.00023 0.00011 2.50374 R11 2.55277 0.00001 -0.00000 -0.00003 -0.00003 2.55274 R12 2.72628 -0.00012 -0.00002 -0.00011 -0.00013 2.72615 R13 2.53833 -0.00008 -0.00037 0.00060 0.00023 2.53856 R14 2.54106 -0.00025 0.00033 -0.00092 -0.00059 2.54047 R15 2.20865 -0.00016 0.00004 -0.00015 -0.00010 2.20855 R16 2.04265 0.00029 -0.00033 0.00104 0.00071 2.04337 R17 2.04078 0.00022 -0.00039 0.00100 0.00062 2.04140 R18 2.92960 -0.00008 -0.00020 0.00020 -0.00001 2.92959 R19 2.05645 0.00017 -0.00046 0.00107 0.00062 2.05706 R20 2.06507 0.00027 -0.00034 0.00104 0.00070 2.06576 R21 2.95370 -0.00050 0.00127 -0.00325 -0.00198 2.95173 R22 2.78890 0.00005 -0.00032 0.00073 0.00041 2.78931 R23 2.63823 -0.00002 -0.00026 0.00044 0.00018 2.63841 R24 2.63530 -0.00022 0.00103 -0.00197 -0.00094 2.63436 R25 2.62362 0.00005 -0.00003 0.00012 0.00009 2.62371 R26 2.04628 0.00020 -0.00024 0.00075 0.00052 2.04679 R27 2.63966 0.00007 0.00040 -0.00066 -0.00025 2.63941 R28 2.60230 -0.00034 -0.00047 0.00050 0.00003 2.60232 R29 2.05669 0.00015 -0.00031 0.00079 0.00047 2.05716 R30 2.58550 -0.00028 -0.00027 0.00019 -0.00009 2.58541 R31 2.61050 -0.00026 -0.00006 -0.00030 -0.00036 2.61015 R32 2.04981 0.00022 -0.00044 0.00102 0.00058 2.05039 R33 2.64688 -0.00009 -0.00026 0.00041 0.00015 2.64703 R34 2.04334 0.00018 -0.00035 0.00088 0.00054 2.04388 R35 2.76952 -0.00002 0.00007 -0.00015 -0.00008 2.76944 R36 2.65104 -0.00012 0.00008 -0.00029 -0.00021 2.65083 R37 2.65154 0.00007 0.00020 -0.00024 -0.00004 2.65150 R38 2.61676 -0.00010 -0.00017 0.00015 -0.00001 2.61674 R39 2.05014 0.00027 -0.00038 0.00109 0.00071 2.05084 R40 2.65191 0.00005 0.00015 -0.00018 -0.00004 2.65188 R41 2.04873 0.00022 -0.00034 0.00092 0.00059 2.04932 R42 2.65294 -0.00007 0.00007 -0.00021 -0.00015 2.65280 R43 2.69256 0.00006 -0.00021 0.00046 0.00024 2.69281 R44 2.61570 -0.00007 -0.00019 0.00023 0.00004 2.61573 R45 2.04909 0.00023 -0.00031 0.00089 0.00059 2.04968 R46 2.04890 0.00016 -0.00035 0.00086 0.00051 2.04941 A1 1.54921 -0.00021 -0.00023 0.00000 -0.00021 1.54900 A2 1.89353 -0.00018 0.00041 -0.00130 -0.00089 1.89264 A3 1.78075 0.00064 0.00006 0.00151 0.00157 1.78232 A4 1.77268 0.00070 -0.00001 0.00193 0.00192 1.77459 A5 1.91681 -0.00049 0.00003 -0.00116 -0.00113 1.91568 A6 2.10378 0.00002 -0.00020 0.00041 0.00021 2.10399 A7 2.25432 0.00046 0.00014 0.00085 0.00099 2.25531 A8 1.95428 -0.00005 -0.00033 0.00032 0.00000 1.95428 A9 2.02438 -0.00075 -0.00004 -0.00208 -0.00211 2.02226 A10 2.14564 0.00036 0.00004 0.00094 0.00098 2.14661 A11 2.11314 0.00039 -0.00002 0.00115 0.00114 2.11427 A12 1.93002 -0.00011 -0.00007 -0.00018 -0.00025 1.92978 A13 2.21816 0.00006 0.00019 -0.00015 0.00004 2.21820 A14 2.13499 0.00005 -0.00014 0.00034 0.00021 2.13520 A15 1.94594 -0.00007 -0.00025 0.00017 -0.00009 1.94586 A16 1.88128 -0.00004 0.00026 -0.00153 -0.00127 1.88001 A17 1.91184 0.00011 0.00018 0.00103 0.00121 1.91306 A18 1.92763 -0.00009 0.00020 -0.00161 -0.00142 1.92622 A19 1.88520 0.00007 0.00003 0.00098 0.00100 1.88620 A20 1.91194 0.00002 -0.00042 0.00101 0.00059 1.91252 A21 1.81936 0.00005 -0.00097 0.00242 0.00144 1.82081 A22 1.94029 0.00017 -0.00077 0.00176 0.00098 1.94128 A23 1.95898 -0.00014 -0.00143 0.00155 0.00013 1.95910 A24 1.89801 -0.00014 0.00110 -0.00249 -0.00139 1.89662 A25 1.93480 0.00020 0.00074 -0.00070 0.00005 1.93485 A26 1.91023 -0.00013 0.00130 -0.00245 -0.00115 1.90909 A27 2.08895 0.00045 -0.00158 0.00328 0.00170 2.09064 A28 2.11923 -0.00058 0.00177 -0.00384 -0.00208 2.11715 A29 2.06852 0.00013 -0.00010 0.00035 0.00025 2.06877 A30 2.08075 -0.00017 0.00057 -0.00132 -0.00075 2.08000 A31 2.12345 0.00015 -0.00056 0.00125 0.00069 2.12414 A32 2.07760 0.00001 0.00004 -0.00012 -0.00008 2.07752 A33 2.06803 0.00006 0.00000 0.00007 0.00007 2.06810 A34 2.08750 -0.00007 0.00029 -0.00073 -0.00044 2.08706 A35 2.12682 0.00001 -0.00029 0.00071 0.00042 2.12724 A36 2.05446 -0.00011 -0.00051 0.00072 0.00022 2.05467 A37 2.07482 0.00009 0.00026 -0.00024 0.00002 2.07484 A38 2.15306 0.00002 0.00024 -0.00047 -0.00023 2.15283 A39 2.11808 0.00023 0.00128 -0.00205 -0.00077 2.11731 A40 2.06198 -0.00026 0.00167 -0.00333 -0.00165 2.06032 A41 2.10384 0.00036 -0.00068 0.00166 0.00097 2.10481 A42 2.11559 -0.00010 -0.00097 0.00166 0.00069 2.11627 A43 2.23446 -0.00026 -0.00084 0.00050 -0.00034 2.23412 A44 2.04307 0.00009 0.00090 -0.00115 -0.00025 2.04282 A45 2.00541 0.00018 -0.00007 0.00069 0.00062 2.00604 A46 1.96594 0.00015 0.00036 -0.00026 0.00011 1.96605 A47 2.18583 -0.00021 -0.00071 0.00068 -0.00004 2.18579 A48 2.13008 0.00006 0.00023 -0.00029 -0.00007 2.13001 A49 1.95138 -0.00001 0.00008 -0.00013 -0.00004 1.95134 A50 2.09804 0.00007 -0.00021 0.00059 0.00038 2.09843 A51 2.23372 -0.00006 0.00015 -0.00051 -0.00035 2.23337 A52 2.00376 0.00012 0.00015 -0.00001 0.00014 2.00390 A53 2.09680 -0.00014 -0.00002 -0.00024 -0.00026 2.09654 A54 2.18261 0.00002 -0.00014 0.00026 0.00012 2.18273 A55 2.12064 0.00007 -0.00030 0.00066 0.00036 2.12100 A56 2.08588 -0.00002 0.00022 -0.00042 -0.00020 2.08567 A57 2.07667 -0.00005 0.00009 -0.00024 -0.00016 2.07651 A58 2.10779 0.00001 -0.00006 0.00007 0.00002 2.10781 A59 2.10292 -0.00005 0.00009 -0.00030 -0.00020 2.10271 A60 2.07247 0.00004 -0.00004 0.00022 0.00019 2.07266 A61 2.09069 0.00010 -0.00010 0.00041 0.00031 2.09100 A62 2.10147 -0.00002 -0.00012 0.00019 0.00007 2.10154 A63 2.09102 -0.00008 0.00023 -0.00060 -0.00037 2.09065 A64 2.09260 -0.00013 0.00023 -0.00068 -0.00045 2.09215 A65 2.09397 0.00019 -0.00004 0.00056 0.00052 2.09449 A66 2.09661 -0.00006 -0.00019 0.00012 -0.00006 2.09655 A67 2.09099 0.00006 -0.00018 0.00045 0.00027 2.09127 A68 2.09035 -0.00008 0.00023 -0.00061 -0.00038 2.08997 A69 2.10184 0.00001 -0.00004 0.00015 0.00011 2.10195 A70 2.10762 0.00001 0.00002 -0.00001 0.00001 2.10763 A71 2.07544 -0.00008 0.00014 -0.00048 -0.00034 2.07510 A72 2.10013 0.00007 -0.00016 0.00049 0.00033 2.10046 A73 3.14769 -0.00060 -0.00481 -0.01373 -0.01853 3.12915 A74 3.14211 -0.00002 -0.00040 -0.00023 -0.00063 3.14148 D1 -0.01604 0.00008 0.00543 -0.00573 -0.00030 -0.01635 D2 3.07069 0.00003 0.00308 -0.00324 -0.00016 3.07053 D3 0.00694 -0.00008 -0.00570 0.00634 0.00063 0.00757 D4 3.13929 -0.00003 -0.00142 0.00120 -0.00023 3.13906 D5 -2.98822 0.00009 -0.00205 0.00471 0.00266 -2.98555 D6 -0.94629 0.00004 -0.00168 0.00400 0.00232 -0.94397 D7 1.19985 -0.00010 -0.00159 0.00323 0.00165 1.20150 D8 0.00332 0.00003 0.00139 -0.00181 -0.00043 0.00290 D9 3.13577 -0.00002 0.00020 -0.00063 -0.00043 3.13533 D10 -0.01208 -0.00004 -0.00142 0.00152 0.00009 -0.01199 D11 3.13382 -0.00003 0.00045 -0.00132 -0.00087 3.13295 D12 -0.01367 -0.00001 -0.00021 -0.00025 -0.00046 -0.01413 D13 -3.02951 -0.00006 0.00002 -0.00103 -0.00102 -3.03053 D14 0.00642 -0.00001 -0.00075 0.00131 0.00056 0.00697 D15 -3.12621 0.00003 0.00041 0.00015 0.00057 -3.12564 D16 0.01716 0.00002 0.00110 -0.00088 0.00022 0.01738 D17 -3.12850 0.00002 -0.00067 0.00180 0.00112 -3.12737 D18 3.01898 0.00003 0.00081 -0.00007 0.00074 3.01972 D19 -0.12668 0.00003 -0.00096 0.00261 0.00165 -0.12503 D20 1.72252 -0.00013 0.00002 -0.00232 -0.00230 1.72022 D21 -0.39586 0.00005 -0.00024 0.00058 0.00034 -0.39552 D22 -2.47498 -0.00001 0.00001 -0.00032 -0.00031 -2.47529 D23 -1.26631 -0.00011 0.00031 -0.00310 -0.00279 -1.26910 D24 2.89849 0.00007 0.00005 -0.00020 -0.00015 2.89834 D25 0.81937 0.00001 0.00030 -0.00110 -0.00080 0.81857 D26 0.02086 -0.00006 -0.00357 0.00344 -0.00013 0.02073 D27 -3.06787 -0.00001 -0.00127 0.00101 -0.00027 -3.06814 D28 -0.01586 0.00001 -0.00086 0.00150 0.00064 -0.01522 D29 3.13062 0.00003 0.00062 0.00002 0.00064 3.13125 D30 1.17411 0.00026 0.01567 0.00410 0.01977 1.19387 D31 -0.89692 0.00010 0.01655 0.00198 0.01853 -0.87839 D32 -2.99776 0.00023 0.01377 0.00703 0.02080 -2.97696 D33 -3.01788 0.00011 0.01596 0.00121 0.01717 -3.00071 D34 1.19429 -0.00005 0.01685 -0.00092 0.01593 1.21022 D35 -0.90656 0.00008 0.01407 0.00414 0.01821 -0.88835 D36 -0.92730 0.00012 0.01558 0.00209 0.01767 -0.90963 D37 -2.99832 -0.00004 0.01647 -0.00004 0.01643 -2.98189 D38 1.18402 0.00009 0.01369 0.00502 0.01871 1.20273 D39 -0.08409 -0.00014 -0.00339 0.00410 0.00070 -0.08339 D40 -3.10163 -0.00015 -0.00427 0.00613 0.00186 -3.09977 D41 1.90921 -0.00006 -0.00436 0.00653 0.00218 1.91139 D42 -1.10832 -0.00008 -0.00523 0.00856 0.00333 -1.10499 D43 -2.25800 0.00001 -0.00196 0.00264 0.00068 -2.25733 D44 1.00765 -0.00000 -0.00284 0.00467 0.00183 1.00948 D45 0.21208 0.00000 0.00022 -0.00099 -0.00077 0.21132 D46 -2.95438 0.00003 -0.00041 0.00108 0.00067 -2.95371 D47 -1.81455 -0.00010 0.00185 -0.00453 -0.00268 -1.81724 D48 1.30216 -0.00008 0.00122 -0.00246 -0.00124 1.30092 D49 2.37507 0.00003 -0.00082 0.00057 -0.00025 2.37482 D50 -0.79140 0.00006 -0.00146 0.00264 0.00119 -0.79021 D51 -3.03946 0.00006 -0.00117 0.00292 0.00176 -3.03771 D52 0.04493 -0.00004 -0.00025 -0.00089 -0.00113 0.04379 D53 -0.01834 0.00003 -0.00018 0.00064 0.00046 -0.01787 D54 3.06605 -0.00008 0.00074 -0.00316 -0.00243 3.06363 D55 -0.00865 -0.00008 0.00057 -0.00226 -0.00169 -0.01034 D56 3.06922 0.00001 0.00093 -0.00247 -0.00155 3.06768 D57 -3.02759 -0.00011 -0.00019 -0.00046 -0.00065 -3.02824 D58 0.05028 -0.00003 0.00017 -0.00067 -0.00051 0.04977 D59 -3.13642 -0.00005 -0.00025 -0.00085 -0.00110 -3.13752 D60 -0.03885 0.00000 -0.00005 0.00029 0.00023 -0.03862 D61 0.06086 0.00005 -0.00112 0.00280 0.00169 0.06255 D62 -3.12476 0.00010 -0.00093 0.00395 0.00302 -3.12174 D63 -3.12246 0.00002 0.00045 0.00006 0.00051 -3.12195 D64 0.06180 0.00003 0.00047 -0.00019 0.00028 0.06208 D65 0.06364 -0.00003 0.00026 -0.00111 -0.00085 0.06279 D66 -3.03528 -0.00003 0.00028 -0.00136 -0.00109 -3.03637 D67 -0.03137 0.00003 -0.00027 0.00108 0.00081 -0.03057 D68 3.06548 0.00003 -0.00029 0.00135 0.00106 3.06654 D69 3.05120 0.00006 0.00051 -0.00059 -0.00008 3.05112 D70 -0.02515 -0.00000 0.00006 -0.00019 -0.00013 -0.02528 D71 0.03525 0.00002 0.00098 -0.00081 0.00017 0.03542 D72 3.11710 -0.00003 -0.00158 0.00191 0.00033 3.11744 D73 -3.08192 -0.00000 0.00159 -0.00282 -0.00123 -3.08315 D74 -0.00007 -0.00005 -0.00097 -0.00010 -0.00107 -0.00114 D75 0.00334 0.00006 0.00513 -0.00600 -0.00088 0.00247 D76 3.13977 0.00004 0.00356 -0.00444 -0.00088 3.13890 D77 -3.12811 0.00001 0.00043 -0.00037 0.00006 -3.12805 D78 0.00832 -0.00002 -0.00113 0.00119 0.00006 0.00838 D79 -3.10947 0.00001 -0.00161 0.00342 0.00182 -3.10765 D80 0.02980 0.00001 -0.00157 0.00348 0.00192 0.03172 D81 0.03754 0.00003 0.00004 0.00178 0.00182 0.03936 D82 -3.10638 0.00004 0.00008 0.00184 0.00192 -3.10446 D83 3.14045 0.00000 -0.00011 0.00032 0.00021 3.14066 D84 0.00244 0.00001 -0.00012 0.00051 0.00039 0.00283 D85 0.00117 0.00000 -0.00015 0.00026 0.00011 0.00128 D86 -3.13684 0.00001 -0.00016 0.00045 0.00029 -3.13655 D87 -3.14046 -0.00001 0.00005 -0.00025 -0.00020 -3.14066 D88 0.00130 -0.00001 -0.00002 -0.00019 -0.00021 0.00109 D89 -0.00113 -0.00000 0.00009 -0.00019 -0.00010 -0.00123 D90 3.14063 -0.00000 0.00002 -0.00013 -0.00011 3.14052 D91 -0.00049 -0.00000 0.00006 -0.00012 -0.00006 -0.00055 D92 -3.14073 0.00000 0.00005 0.00000 0.00005 -3.14068 D93 3.13758 -0.00001 0.00008 -0.00031 -0.00024 3.13735 D94 -0.00266 -0.00000 0.00006 -0.00019 -0.00013 -0.00278 D95 -0.00025 0.00000 0.00008 -0.00010 -0.00001 -0.00026 D96 -3.14074 0.00000 0.00007 -0.00006 0.00001 -3.14073 D97 3.14000 -0.00000 0.00010 -0.00021 -0.00012 3.13988 D98 -0.00049 -0.00000 0.00008 -0.00018 -0.00010 -0.00059 D99 0.00029 -0.00000 -0.00014 0.00016 0.00002 0.00031 D100 -3.14119 0.00000 0.00000 0.00002 0.00002 -3.14117 D101 3.14078 -0.00000 -0.00012 0.00013 0.00000 3.14078 D102 -0.00070 0.00000 0.00002 -0.00002 -0.00000 -0.00070 D103 0.00041 0.00000 0.00005 -0.00002 0.00003 0.00044 D104 -3.14136 0.00000 0.00012 -0.00008 0.00005 -3.14131 D105 -3.14129 -0.00000 -0.00009 0.00013 0.00004 -3.14126 D106 0.00012 0.00000 -0.00001 0.00007 0.00005 0.00018 Item Value Threshold Converged? Maximum Force 0.000745 0.000002 NO RMS Force 0.000175 0.000001 NO Maximum Displacement 0.108393 0.000006 NO RMS Displacement 0.017020 0.000004 NO Predicted change in Energy=-2.278819D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189692 5.350722 7.782232 2 9 0 0.034319 7.358635 1.079741 3 9 0 2.841670 10.160293 4.821857 4 8 0 2.574904 5.929106 5.054494 5 1 0 1.624982 5.749773 5.058281 6 7 0 4.936437 6.192038 1.633095 7 7 0 4.786834 8.230007 2.635540 8 7 0 4.641207 7.229163 3.547187 9 7 0 1.777891 7.731125 8.789497 10 7 0 0.066452 9.100889 16.077779 11 6 0 4.964835 7.547372 1.514046 12 6 0 4.720920 6.031594 2.927294 13 6 0 4.284703 7.527431 4.912867 14 6 0 2.767167 7.328998 5.159962 15 6 0 1.975910 8.093629 4.051334 16 6 0 1.291078 7.376578 3.068389 17 6 0 0.696556 8.064712 2.019249 18 6 0 0.724455 9.458992 1.941694 19 6 0 1.431342 10.140322 2.907343 20 6 0 2.055793 9.480087 3.930064 21 6 0 2.378260 7.848196 6.485810 22 6 0 2.095895 7.129698 7.631159 23 6 0 1.817634 5.507766 9.425997 24 6 0 1.631661 6.847085 9.791688 25 6 0 1.296457 7.312826 11.140201 26 6 0 1.176506 6.420306 12.215723 27 6 0 0.860155 6.877643 13.483878 28 6 0 0.657002 8.249218 13.700206 29 6 0 0.775642 9.150814 12.630767 30 6 0 1.092234 8.682288 11.367348 31 6 0 0.332314 8.724625 15.003706 32 1 0 5.129904 8.052378 0.572273 33 1 0 4.619122 5.097304 3.459937 34 1 0 1.257799 6.293982 3.072805 35 1 0 0.159455 9.953124 1.153235 36 1 0 2.321823 8.926087 6.596390 37 1 0 1.740189 4.629948 10.053086 38 1 0 1.333927 5.356662 12.068517 39 1 0 0.769718 6.182566 14.311359 40 1 0 0.618578 10.210542 12.800339 41 1 0 1.186289 9.371255 10.535112 42 1 0 4.569140 8.559180 5.111697 43 1 0 4.828153 6.861036 5.587825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.321251 0.000000 3 F 5.685145 5.452884 0.000000 4 O 2.814866 4.929176 4.245967 0.000000 5 H 2.810347 4.576835 4.581366 0.966709 0.000000 6 N 6.787069 5.069310 5.504843 4.165567 4.784687 7 N 6.443901 5.076041 3.505659 4.004762 4.692392 8 N 5.241572 5.227664 3.668057 2.869100 3.683696 9 N 2.617343 7.913225 4.772280 4.222884 4.227424 10 N 9.348156 15.098928 11.641305 11.741608 11.622751 11 C 7.198392 4.953204 4.719830 4.567859 5.191106 12 C 5.517347 5.209483 4.916005 3.023387 3.769000 13 C 4.166580 5.726003 3.003763 2.344806 3.202395 14 C 3.335169 4.910960 2.852384 1.416964 1.951635 15 C 4.635606 3.624962 2.369462 2.459732 2.575025 16 C 5.208830 2.352549 3.637039 2.772723 2.591843 17 C 6.542718 1.348991 4.104581 4.159533 3.931492 18 C 7.289491 2.372920 3.642769 5.057053 4.927714 19 C 6.876038 3.609651 2.377980 4.863366 4.892949 20 C 5.648786 4.087940 1.369517 3.760756 3.920933 21 C 2.820221 5.912640 2.886050 2.402133 2.647385 22 C 1.787841 6.871941 4.199151 2.882719 2.957305 23 C 1.692647 8.733035 6.625162 4.456571 4.378656 24 C 2.566792 8.871933 6.094317 4.916646 4.858939 25 C 3.990449 10.139425 7.100509 6.370631 6.288149 26 C 4.671874 11.233661 8.451600 7.313002 7.202758 27 C 6.050449 12.440899 9.472741 8.654167 8.535089 28 C 6.765563 12.667162 9.340775 9.154758 9.048043 29 C 6.320485 11.712713 8.140430 8.427138 8.344519 30 C 5.015656 10.426221 6.934586 7.044888 6.977664 31 C 8.184300 13.993982 10.584331 10.575016 10.460986 32 H 8.241802 5.167571 5.266715 5.579123 6.140907 33 H 4.964734 5.639092 5.536065 2.722744 3.456197 34 H 4.892531 2.569570 4.529480 2.407278 2.091196 35 H 8.321512 2.598545 4.549284 6.103027 5.921597 36 H 3.769206 6.174382 2.223168 3.379851 3.597268 37 H 2.424531 9.532924 7.691797 5.231681 5.120094 38 H 4.370882 11.245001 8.823958 7.145924 7.027279 39 H 6.733335 13.304122 10.495998 9.434643 9.302594 40 H 7.160144 12.076719 8.282563 9.063996 8.991706 41 H 4.974922 9.735589 6.000346 6.619200 6.580521 42 H 4.804970 6.185675 2.373125 3.301143 4.069852 43 H 3.749393 6.599338 3.926566 2.496010 3.431563 6 7 8 9 10 6 N 0.000000 7 N 2.276092 0.000000 8 N 2.196938 1.361615 0.000000 9 N 7.972408 6.868319 5.994361 0.000000 10 N 15.518604 14.273550 13.470245 7.610804 0.000000 11 C 1.360849 1.324925 2.083184 7.944972 15.443766 12 C 1.321795 2.218668 1.350849 6.776080 14.283554 13 C 3.600685 2.435562 1.442616 4.621024 12.038467 14 C 4.293856 3.356125 2.474477 3.783372 11.385614 15 C 4.269502 3.150296 2.846976 4.756134 12.218674 16 C 4.092902 3.624363 3.387380 5.752718 13.180182 17 C 4.651087 4.139748 4.311961 6.864170 14.110739 18 C 5.339383 4.300552 4.784422 7.140565 14.155922 19 C 5.431237 3.870724 4.380351 6.365852 13.281707 20 C 4.938161 3.270638 3.449292 5.172059 12.315367 21 C 5.730268 4.557585 3.760271 2.383511 9.945832 22 C 6.702585 5.779968 4.813246 1.343350 8.907841 23 C 8.421667 7.895381 6.745086 2.313015 7.760372 24 C 8.826850 7.942169 6.942417 1.344357 6.858895 25 C 10.241615 9.238680 8.297483 2.435685 5.393492 26 C 11.233041 10.396605 9.370268 3.717383 4.830447 27 C 12.550984 11.616115 10.637564 4.858795 3.507293 28 C 12.967680 11.810279 10.954369 5.063583 2.593636 29 C 12.124989 10.809352 10.057174 4.216085 3.519565 30 C 10.758016 9.492054 8.709862 2.831987 4.838969 31 C 14.366112 13.155186 12.331050 6.457021 1.168713 32 H 2.150264 2.099124 3.125159 8.880427 16.344989 33 H 2.153249 3.243700 2.133758 6.588917 13.998766 34 H 3.951650 4.048886 3.542182 5.917469 13.357671 35 H 6.098819 5.155482 5.765161 8.115979 14.949147 36 H 6.240635 4.716899 4.190076 2.556074 9.747512 37 H 9.140699 8.789907 7.582780 3.348937 7.686848 38 H 11.071312 10.447953 9.330457 4.072732 5.630268 39 H 13.345412 12.516149 11.487002 5.822835 3.483020 40 H 12.629316 11.163333 10.520979 4.855756 3.503968 41 H 10.169411 8.756118 8.084313 2.467223 5.661122 42 H 4.223617 2.507408 2.054709 4.690732 11.866870 43 H 4.012377 3.254500 2.081987 4.506868 11.735838 11 12 13 14 15 11 C 0.000000 12 C 2.086708 0.000000 13 C 3.466260 2.523948 0.000000 14 C 4.262644 3.238088 1.550274 0.000000 15 C 3.958523 3.612552 2.528506 1.561987 0.000000 16 C 3.992699 3.686828 3.519466 2.560425 1.396186 17 C 4.329097 4.599306 4.640743 3.833116 2.401448 18 C 4.670974 5.356323 5.023362 4.366554 2.807301 19 C 4.598939 5.263399 4.357866 3.842169 2.407119 20 C 4.246770 4.472198 3.121988 2.577961 1.394043 21 C 5.612424 4.631537 2.492301 1.476038 2.479677 22 C 6.769368 5.497539 3.512575 2.568490 3.709273 23 C 8.755789 7.136988 5.525742 4.734718 5.966468 24 C 8.950968 7.571556 5.595034 4.793173 5.884220 25 C 10.304119 8.990014 6.910526 6.158450 7.164032 26 C 11.408226 9.949316 8.013634 7.289698 8.372354 27 C 12.671773 11.272213 9.252675 8.551491 9.575825 28 C 12.944208 11.725567 9.534072 8.845076 9.739839 29 C 11.987570 10.929416 8.632199 7.943432 8.727253 30 C 10.647659 9.561802 7.292865 6.570269 7.392663 31 C 14.311433 13.128290 10.903197 10.235994 11.092972 32 H 1.081302 3.130010 4.453166 5.210825 4.696089 33 H 3.147832 1.080263 2.851028 3.361589 4.039094 34 H 4.212224 3.476093 3.750916 2.775909 2.170698 35 H 5.386048 6.271575 6.085761 5.453445 3.893098 36 H 5.892079 5.253192 2.939964 2.193707 2.699992 37 H 9.582532 7.850241 6.425871 5.681745 6.933519 38 H 11.374513 9.771858 8.038821 7.326146 8.495784 39 H 13.536356 12.051213 10.124004 9.436747 10.505959 40 H 12.383975 11.479104 9.102295 8.443642 9.103228 41 H 9.949050 9.029166 6.679034 5.963407 6.655464 42 H 3.758114 3.344151 1.088551 2.182381 2.840062 43 H 4.133451 2.788888 1.093155 2.156321 3.466321 16 17 18 19 20 16 C 0.000000 17 C 1.388410 0.000000 18 C 2.434534 1.396714 0.000000 19 C 2.771983 2.374190 1.377090 0.000000 20 C 2.398338 2.738983 2.393015 1.368140 0.000000 21 C 3.617064 4.777570 5.096933 4.353840 3.049408 22 C 4.639778 5.858834 6.298926 5.640915 4.384523 23 C 6.647472 7.915472 8.533582 8.006413 6.785377 24 C 6.752711 7.922616 8.322710 7.634117 6.439816 25 C 8.072065 9.171531 9.462862 8.705911 7.567014 26 C 9.197897 10.339367 10.723509 10.027433 8.876236 27 C 10.436333 11.527082 11.828094 11.083070 9.973848 28 C 10.686397 11.682481 11.820774 10.984615 9.946222 29 C 9.739233 10.667248 10.693637 9.795614 8.800536 30 C 8.403400 9.376828 9.464750 8.591423 7.541759 31 C 12.049408 13.006317 13.088515 12.228412 11.232393 32 H 4.628594 4.663525 4.823055 4.846795 4.771087 33 H 4.052687 5.125194 6.041342 5.991605 5.099065 34 H 1.083116 2.135523 3.403110 3.853806 3.394547 35 H 3.403966 2.145824 1.088604 2.174772 3.395680 36 H 3.988760 4.932918 4.949926 3.984519 2.736236 37 H 7.518754 8.799393 9.494528 9.028912 7.817600 38 H 9.224109 10.427250 10.943176 10.335376 9.151947 39 H 11.318209 12.435586 12.796314 12.089383 10.968087 40 H 10.158467 10.992842 10.885137 9.926575 9.015594 41 H 7.729273 8.629415 8.606266 7.670357 6.662923 42 H 4.039721 4.980426 5.063614 4.147887 2.925959 43 H 4.373126 5.590497 6.073218 5.429275 4.158555 21 22 23 24 25 21 C 0.000000 22 C 1.381229 0.000000 23 C 3.799554 2.435063 0.000000 24 C 3.533902 2.227840 1.400747 0.000000 25 C 4.808355 3.603612 2.543297 1.465525 0.000000 26 C 6.026192 4.729349 3.004388 2.503049 1.402758 27 C 7.226312 5.987062 4.388591 3.772058 2.423338 28 C 7.427722 6.336961 5.208789 4.265260 2.799885 29 C 6.482723 5.551942 4.962670 3.755037 2.423063 30 C 5.116540 4.168571 3.791126 2.478236 1.403114 31 C 8.803896 7.746513 6.607964 5.690218 4.224857 32 H 6.525577 7.738502 9.789516 9.934186 11.266027 33 H 4.663130 5.281703 6.603839 7.216491 8.656506 34 H 3.914028 4.709502 6.426087 6.751969 8.131569 35 H 6.147371 7.327007 9.536737 9.297190 10.392470 36 H 1.085017 2.085379 4.466072 3.874081 4.929524 37 H 4.846619 3.498715 1.081575 2.235130 2.928575 38 H 6.202015 4.838842 2.690672 2.737509 2.165583 39 H 8.160941 6.876110 5.041850 4.648866 3.407519 40 H 6.967815 6.196329 5.911009 4.625058 3.407688 41 H 4.487466 3.779538 4.068817 2.668795 2.148348 42 H 2.682096 3.808943 5.957776 5.784667 6.971852 43 H 2.789773 3.422371 5.062226 5.281120 6.595898 26 27 28 29 30 26 C 0.000000 27 C 1.384721 0.000000 28 C 2.412155 1.403312 0.000000 29 C 2.790812 2.429454 1.403799 0.000000 30 C 2.417314 2.791112 2.412303 1.384187 0.000000 31 C 3.714215 2.449456 1.424973 2.451330 3.715154 32 H 12.404151 13.649920 13.870408 12.867534 11.542669 33 H 9.500828 10.852596 11.423488 10.738128 9.371137 34 H 9.144152 10.435000 10.822456 9.987422 8.633125 35 H 11.657352 12.727699 12.671911 11.522028 10.335047 36 H 6.258402 7.332809 7.327617 6.233368 4.932886 37 H 2.863585 4.194869 5.251085 5.292732 4.309129 38 H 1.085259 2.130984 3.389324 3.876003 3.407322 39 H 2.147949 1.084452 2.158070 3.411001 3.875543 40 H 3.875430 3.410836 2.158247 1.084642 2.147877 41 H 3.395976 3.875524 3.399549 2.146857 1.084499 42 H 8.157938 9.310078 9.442637 8.442575 7.158016 43 H 7.580093 8.837021 9.226932 8.442094 7.118773 31 32 33 34 35 31 C 0.000000 32 H 15.222846 0.000000 33 H 12.837164 4.163167 0.000000 34 H 12.211099 4.933337 3.588927 0.000000 35 H 13.905921 5.353104 6.984876 4.275562 0.000000 36 H 8.641857 6.703632 5.456602 4.525016 5.946308 37 H 6.577015 10.634332 7.209459 7.192081 10.490104 38 H 4.578399 12.403223 9.217777 9.044732 11.901690 39 H 2.670717 14.535127 11.564994 11.249699 13.701305 40 H 2.672962 13.211183 11.375090 10.505854 11.658992 41 H 4.595187 10.795818 8.950369 8.072220 9.455822 42 H 10.762431 4.601921 3.836065 4.500353 6.087514 43 H 10.599262 5.163924 2.771706 4.403895 7.143062 36 37 38 39 40 36 H 0.000000 37 H 5.544714 0.000000 38 H 6.607639 2.180624 0.000000 39 H 8.334068 4.635226 2.455767 0.000000 40 H 6.560476 6.320478 4.960589 4.304721 0.000000 41 H 4.123244 4.797827 4.300010 4.959972 2.481523 42 H 2.718340 6.918032 8.313848 10.233166 8.800520 43 H 3.400490 5.869568 7.514793 9.645272 8.997782 41 42 43 41 H 0.000000 42 H 6.443336 0.000000 43 H 6.636265 1.782549 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): 0.3457273 0.0569796 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 2809.8513926059 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14576.chk" B after Tr= 0.006192 -0.004479 0.003278 Rot= 1.000000 0.000074 0.000017 -0.000189 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= 36813027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2285. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2011 773. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3017. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3248 378. Error on total polarization charges = 0.00791 SCF Done: E(RM06L) = -1754.61120281 A.U. after 13 cycles NFock= 13 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 0.000274560 -0.000152071 -0.000268882 2 9 0.000130068 0.000155955 0.000206350 3 9 -0.000120328 0.000114495 -0.000057962 4 8 0.000115673 -0.000248111 0.000054978 5 1 -0.000110144 0.000009917 -0.000039570 6 7 0.000047908 -0.000036615 0.000259199 7 7 0.000158859 0.000077351 -0.000053262 8 7 0.000048429 -0.000152111 0.000217333 9 7 0.000085925 0.000018100 -0.000075076 10 7 -0.000006275 0.000434218 -0.000193005 11 6 -0.000155176 -0.000049873 0.000073204 12 6 -0.000017425 -0.000070170 -0.000331881 13 6 0.000096000 0.000090174 -0.000233016 14 6 0.000304411 0.000475383 -0.000107846 15 6 -0.000283965 -0.000402287 -0.000110885 16 6 -0.000012627 0.000083130 0.000195119 17 6 -0.000104405 -0.000358655 -0.000208270 18 6 0.000160063 0.000465075 0.000079463 19 6 -0.000065073 -0.000574367 0.000040798 20 6 -0.000037875 0.000617106 -0.000053834 21 6 -0.000157124 0.000018717 0.000170962 22 6 -0.000250012 0.000204835 0.000072962 23 6 -0.000278907 0.000118591 0.000238972 24 6 0.000180700 -0.000206434 -0.000125703 25 6 0.000021338 -0.000069160 -0.000009406 26 6 -0.000041541 0.000113758 0.000137235 27 6 0.000021058 -0.000110679 -0.000052539 28 6 -0.000041078 0.000663876 -0.000111184 29 6 0.000054620 -0.000191652 -0.000197953 30 6 -0.000075676 0.000229749 0.000104126 31 6 0.000021226 -0.000981054 0.000346549 32 1 0.000001116 -0.000004152 0.000033614 33 1 0.000016420 -0.000028649 -0.000025901 34 1 0.000049344 -0.000039318 -0.000036608 35 1 -0.000002629 0.000000928 0.000026722 36 1 0.000005686 -0.000071046 0.000016723 37 1 -0.000018567 0.000030450 0.000015125 38 1 0.000008491 -0.000014408 -0.000002290 39 1 -0.000004268 -0.000000933 0.000016850 40 1 -0.000002352 0.000021629 -0.000002704 41 1 0.000011525 -0.000043326 -0.000009292 42 1 0.000006712 -0.000094249 0.000048441 43 1 -0.000034689 -0.000044114 -0.000047655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000981054 RMS 0.000196390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001039287 RMS 0.000125436 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= -5.51D-06 DEPred=-2.28D-05 R= 2.42D-01 Trust test= 2.42D-01 RLast= 5.92D-02 DXMaxT set to 3.43D-01 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00342 0.00984 0.01065 0.01161 0.01184 Eigenvalues --- 0.01355 0.01455 0.01567 0.01654 0.01665 Eigenvalues --- 0.01753 0.01800 0.01829 0.02001 0.02044 Eigenvalues --- 0.02050 0.02069 0.02121 0.02128 0.02135 Eigenvalues --- 0.02158 0.02172 0.02172 0.02178 0.02192 Eigenvalues --- 0.02205 0.02209 0.02213 0.02261 0.02290 Eigenvalues --- 0.02320 0.02428 0.02444 0.02475 0.02527 Eigenvalues --- 0.03328 0.03401 0.05275 0.05524 0.07056 Eigenvalues --- 0.07220 0.07584 0.09315 0.12446 0.13380 Eigenvalues --- 0.15892 0.15983 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16017 0.16025 Eigenvalues --- 0.16353 0.17199 0.19970 0.21987 0.22038 Eigenvalues --- 0.22529 0.22949 0.23477 0.23535 0.23656 Eigenvalues --- 0.23747 0.23913 0.24679 0.24876 0.24910 Eigenvalues --- 0.24967 0.24988 0.24999 0.25469 0.25604 Eigenvalues --- 0.26408 0.26532 0.27596 0.28493 0.33373 Eigenvalues --- 0.34185 0.34414 0.34827 0.34865 0.35032 Eigenvalues --- 0.35084 0.35139 0.35163 0.35297 0.35380 Eigenvalues --- 0.35594 0.35603 0.35741 0.36267 0.37142 Eigenvalues --- 0.39513 0.41376 0.41418 0.41678 0.42287 Eigenvalues --- 0.43613 0.44065 0.44224 0.45139 0.45257 Eigenvalues --- 0.45752 0.46176 0.46671 0.46727 0.48391 Eigenvalues --- 0.48762 0.49215 0.50677 0.51210 0.52300 Eigenvalues --- 0.53044 0.53308 0.53791 0.55046 0.56274 Eigenvalues --- 0.58567 0.62739 1.22409 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-2.86062685D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.65675 0.23789 0.10535 Iteration 1 RMS(Cart)= 0.00388134 RMS(Int)= 0.00002343 Iteration 2 RMS(Cart)= 0.00002425 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37853 0.00012 0.00003 0.00038 0.00041 3.37894 R2 3.19864 0.00023 -0.00015 0.00078 0.00063 3.19927 R3 2.54922 -0.00029 0.00000 -0.00043 -0.00043 2.54880 R4 2.58801 -0.00005 -0.00057 0.00064 0.00008 2.58809 R5 1.82682 0.00011 -0.00045 0.00093 0.00048 1.82729 R6 2.67767 0.00023 0.00016 0.00019 0.00036 2.67803 R7 2.57163 -0.00001 0.00016 -0.00029 -0.00013 2.57151 R8 2.49783 -0.00028 -0.00011 -0.00003 -0.00014 2.49769 R9 2.57308 0.00001 -0.00012 0.00038 0.00027 2.57335 R10 2.50374 -0.00006 -0.00007 0.00003 -0.00004 2.50371 R11 2.55274 0.00016 0.00001 0.00016 0.00017 2.55291 R12 2.72615 -0.00008 0.00004 -0.00023 -0.00019 2.72596 R13 2.53856 -0.00014 -0.00017 0.00004 -0.00013 2.53843 R14 2.54047 0.00001 0.00028 -0.00041 -0.00012 2.54034 R15 2.20855 -0.00004 0.00005 -0.00010 -0.00005 2.20850 R16 2.04337 -0.00003 -0.00032 0.00055 0.00023 2.04359 R17 2.04140 0.00001 -0.00031 0.00055 0.00024 2.04164 R18 2.92959 0.00012 -0.00005 0.00018 0.00014 2.92973 R19 2.05706 -0.00008 -0.00032 0.00048 0.00015 2.05722 R20 2.06576 -0.00002 -0.00032 0.00056 0.00024 2.06601 R21 2.95173 0.00013 0.00099 -0.00130 -0.00031 2.95142 R22 2.78931 0.00011 -0.00022 0.00050 0.00028 2.78959 R23 2.63841 -0.00011 -0.00012 0.00006 -0.00007 2.63834 R24 2.63436 0.00045 0.00057 -0.00031 0.00026 2.63462 R25 2.62371 0.00001 -0.00004 0.00010 0.00006 2.62377 R26 2.04679 0.00004 -0.00023 0.00049 0.00026 2.04705 R27 2.63941 0.00017 0.00018 -0.00003 0.00016 2.63956 R28 2.60232 -0.00034 -0.00012 -0.00038 -0.00050 2.60182 R29 2.05716 -0.00002 -0.00024 0.00038 0.00014 2.05730 R30 2.58541 -0.00032 -0.00004 -0.00037 -0.00040 2.58501 R31 2.61015 -0.00011 0.00011 -0.00030 -0.00019 2.60996 R32 2.05039 -0.00007 -0.00031 0.00036 0.00005 2.05044 R33 2.64703 -0.00015 -0.00011 -0.00010 -0.00022 2.64681 R34 2.04388 -0.00001 -0.00027 0.00045 0.00018 2.04406 R35 2.76944 0.00004 0.00004 -0.00001 0.00003 2.76947 R36 2.65083 0.00001 0.00009 -0.00016 -0.00007 2.65076 R37 2.65150 0.00009 0.00006 0.00003 0.00010 2.65160 R38 2.61674 -0.00013 -0.00004 -0.00012 -0.00015 2.61659 R39 2.05084 0.00002 -0.00033 0.00063 0.00029 2.05114 R40 2.65188 0.00002 0.00005 -0.00002 0.00003 2.65190 R41 2.04932 0.00002 -0.00028 0.00053 0.00024 2.04956 R42 2.65280 0.00005 0.00007 -0.00007 -0.00000 2.65279 R43 2.69281 -0.00005 -0.00014 0.00016 0.00002 2.69283 R44 2.61573 -0.00011 -0.00006 -0.00005 -0.00011 2.61563 R45 2.04968 0.00002 -0.00028 0.00053 0.00025 2.04993 R46 2.04941 -0.00002 -0.00026 0.00042 0.00016 2.04957 A1 1.54900 -0.00011 0.00002 -0.00029 -0.00027 1.54873 A2 1.89264 -0.00005 0.00040 -0.00097 -0.00057 1.89207 A3 1.78232 0.00002 -0.00052 0.00111 0.00058 1.78290 A4 1.77459 -0.00009 -0.00066 0.00126 0.00060 1.77519 A5 1.91568 -0.00001 0.00040 -0.00083 -0.00043 1.91524 A6 2.10399 -0.00001 -0.00012 0.00008 -0.00004 2.10395 A7 2.25531 0.00002 -0.00030 0.00078 0.00048 2.25579 A8 1.95428 -0.00005 -0.00008 -0.00002 -0.00010 1.95418 A9 2.02226 0.00008 0.00072 -0.00138 -0.00066 2.02160 A10 2.14661 -0.00003 -0.00033 0.00065 0.00033 2.14694 A11 2.11427 -0.00005 -0.00039 0.00072 0.00033 2.11460 A12 1.92978 0.00000 0.00007 -0.00015 -0.00009 1.92969 A13 2.21820 -0.00004 0.00003 -0.00013 -0.00009 2.21811 A14 2.13520 0.00004 -0.00010 0.00028 0.00018 2.13538 A15 1.94586 0.00009 -0.00003 0.00030 0.00027 1.94612 A16 1.88001 0.00007 0.00050 -0.00007 0.00043 1.88044 A17 1.91306 -0.00012 -0.00037 -0.00009 -0.00046 1.91259 A18 1.92622 0.00003 0.00053 -0.00049 0.00005 1.92627 A19 1.88620 -0.00008 -0.00034 -0.00007 -0.00040 1.88579 A20 1.91252 0.00001 -0.00030 0.00043 0.00013 1.91265 A21 1.82081 -0.00027 -0.00073 0.00022 -0.00051 1.82030 A22 1.94128 -0.00003 -0.00053 0.00007 -0.00046 1.94082 A23 1.95910 0.00001 -0.00039 -0.00059 -0.00098 1.95813 A24 1.89662 0.00036 0.00074 0.00023 0.00098 1.89760 A25 1.93485 0.00015 0.00016 0.00092 0.00109 1.93593 A26 1.90909 -0.00020 0.00071 -0.00076 -0.00005 1.90903 A27 2.09064 -0.00024 -0.00097 0.00078 -0.00019 2.09046 A28 2.11715 0.00029 0.00114 -0.00101 0.00013 2.11728 A29 2.06877 -0.00005 -0.00011 0.00023 0.00012 2.06889 A30 2.08000 0.00003 0.00040 -0.00040 -0.00001 2.07999 A31 2.12414 -0.00001 -0.00037 0.00041 0.00004 2.12417 A32 2.07752 -0.00002 0.00004 -0.00016 -0.00012 2.07739 A33 2.06810 0.00002 -0.00002 0.00014 0.00011 2.06822 A34 2.08706 0.00001 0.00022 -0.00032 -0.00010 2.08696 A35 2.12724 -0.00003 -0.00021 0.00021 -0.00001 2.12723 A36 2.05467 -0.00008 -0.00020 -0.00015 -0.00035 2.05433 A37 2.07484 0.00005 0.00006 0.00019 0.00025 2.07509 A38 2.15283 0.00003 0.00014 -0.00007 0.00007 2.15290 A39 2.11731 0.00030 0.00058 0.00021 0.00079 2.11810 A40 2.06032 0.00028 0.00097 -0.00064 0.00034 2.06066 A41 2.10481 -0.00011 -0.00050 0.00068 0.00018 2.10499 A42 2.11627 -0.00017 -0.00047 -0.00004 -0.00051 2.11576 A43 2.23412 -0.00023 -0.00009 -0.00060 -0.00069 2.23343 A44 2.04282 0.00014 0.00030 0.00013 0.00043 2.04325 A45 2.00604 0.00009 -0.00023 0.00050 0.00027 2.00630 A46 1.96605 0.00009 0.00005 0.00015 0.00020 1.96625 A47 2.18579 -0.00018 -0.00016 -0.00025 -0.00041 2.18538 A48 2.13001 0.00009 0.00008 0.00007 0.00015 2.13016 A49 1.95134 -0.00002 0.00003 -0.00006 -0.00003 1.95131 A50 2.09843 0.00004 -0.00018 0.00042 0.00024 2.09867 A51 2.23337 -0.00002 0.00016 -0.00036 -0.00020 2.23317 A52 2.00390 0.00009 -0.00001 0.00025 0.00024 2.00414 A53 2.09654 -0.00004 0.00009 -0.00033 -0.00024 2.09630 A54 2.18273 -0.00004 -0.00008 0.00008 0.00000 2.18273 A55 2.12100 -0.00001 -0.00020 0.00031 0.00011 2.12111 A56 2.08567 0.00003 0.00012 -0.00012 -0.00000 2.08567 A57 2.07651 -0.00002 0.00008 -0.00018 -0.00011 2.07640 A58 2.10781 0.00005 -0.00002 0.00013 0.00011 2.10792 A59 2.10271 -0.00003 0.00009 -0.00024 -0.00014 2.10257 A60 2.07266 -0.00002 -0.00007 0.00011 0.00004 2.07269 A61 2.09100 -0.00001 -0.00013 0.00022 0.00009 2.09109 A62 2.10154 0.00001 -0.00005 0.00012 0.00006 2.10160 A63 2.09065 -0.00000 0.00018 -0.00034 -0.00016 2.09049 A64 2.09215 -0.00003 0.00021 -0.00045 -0.00024 2.09191 A65 2.09449 -0.00024 -0.00019 -0.00003 -0.00022 2.09427 A66 2.09655 0.00026 -0.00002 0.00048 0.00046 2.09701 A67 2.09127 0.00005 -0.00014 0.00035 0.00022 2.09148 A68 2.08997 -0.00002 0.00019 -0.00038 -0.00019 2.08978 A69 2.10195 -0.00003 -0.00005 0.00002 -0.00003 2.10192 A70 2.10763 -0.00004 0.00000 -0.00007 -0.00007 2.10756 A71 2.07510 -0.00002 0.00015 -0.00039 -0.00024 2.07486 A72 2.10046 0.00006 -0.00015 0.00046 0.00031 2.10076 A73 3.12915 0.00104 0.00519 0.01377 0.01896 3.14811 A74 3.14148 0.00001 0.00012 -0.00004 0.00008 3.14156 D1 -0.01635 0.00010 0.00142 0.00138 0.00280 -0.01354 D2 3.07053 0.00005 0.00080 0.00077 0.00158 3.07211 D3 0.00757 -0.00011 -0.00160 -0.00119 -0.00279 0.00478 D4 3.13906 -0.00003 -0.00027 -0.00072 -0.00098 3.13808 D5 -2.98555 -0.00005 -0.00141 0.00296 0.00155 -2.98400 D6 -0.94397 0.00020 -0.00121 0.00339 0.00219 -0.94178 D7 1.20150 -0.00007 -0.00095 0.00202 0.00107 1.20257 D8 0.00290 0.00006 0.00048 0.00050 0.00098 0.00388 D9 3.13533 -0.00001 0.00020 -0.00049 -0.00029 3.13504 D10 -0.01199 -0.00003 -0.00038 -0.00017 -0.00054 -0.01253 D11 3.13295 -0.00002 0.00041 -0.00093 -0.00052 3.13243 D12 -0.01413 0.00004 0.00011 0.00046 0.00056 -0.01356 D13 -3.03053 0.00003 0.00035 0.00011 0.00047 -3.03007 D14 0.00697 -0.00006 -0.00037 -0.00060 -0.00097 0.00600 D15 -3.12564 0.00000 -0.00009 0.00037 0.00027 -3.12537 D16 0.01738 -0.00000 0.00019 -0.00020 -0.00001 0.01737 D17 -3.12737 -0.00002 -0.00055 0.00052 -0.00003 -3.12741 D18 3.01972 -0.00000 -0.00006 0.00010 0.00004 3.01976 D19 -0.12503 -0.00002 -0.00080 0.00082 0.00002 -0.12501 D20 1.72022 0.00011 0.00079 -0.00002 0.00078 1.72100 D21 -0.39552 -0.00002 -0.00018 0.00045 0.00028 -0.39524 D22 -2.47529 -0.00001 0.00011 0.00003 0.00014 -2.47515 D23 -1.26910 0.00011 0.00103 -0.00029 0.00074 -1.26836 D24 2.89834 -0.00003 0.00006 0.00018 0.00024 2.89858 D25 0.81857 -0.00002 0.00035 -0.00025 0.00010 0.81867 D26 0.02073 -0.00007 -0.00082 -0.00117 -0.00200 0.01874 D27 -3.06814 -0.00000 -0.00022 -0.00058 -0.00079 -3.06893 D28 -0.01522 -0.00002 -0.00043 0.00026 -0.00017 -0.01539 D29 3.13125 0.00002 -0.00007 0.00085 0.00078 3.13204 D30 1.19387 -0.00013 -0.00298 0.00127 -0.00170 1.19217 D31 -0.87839 -0.00013 -0.00234 0.00097 -0.00137 -0.87976 D32 -2.97696 -0.00020 -0.00379 0.00119 -0.00260 -2.97956 D33 -3.00071 0.00004 -0.00202 0.00105 -0.00096 -3.00167 D34 1.21022 0.00004 -0.00138 0.00074 -0.00063 1.20959 D35 -0.88835 -0.00003 -0.00283 0.00097 -0.00186 -0.89021 D36 -0.90963 0.00002 -0.00228 0.00125 -0.00103 -0.91066 D37 -2.98189 0.00003 -0.00164 0.00094 -0.00070 -2.98259 D38 1.20273 -0.00005 -0.00310 0.00117 -0.00193 1.20080 D39 -0.08339 -0.00007 -0.00107 -0.00246 -0.00352 -0.08691 D40 -3.09977 -0.00012 -0.00168 -0.00241 -0.00408 -3.10385 D41 1.91139 -0.00020 -0.00181 -0.00202 -0.00382 1.90757 D42 -1.10499 -0.00025 -0.00241 -0.00197 -0.00438 -1.10937 D43 -2.25733 0.00008 -0.00071 -0.00121 -0.00192 -2.25925 D44 1.00948 0.00004 -0.00132 -0.00116 -0.00248 1.00700 D45 0.21132 -0.00003 0.00032 -0.00072 -0.00041 0.21091 D46 -2.95371 -0.00002 -0.00033 0.00068 0.00035 -2.95337 D47 -1.81724 0.00020 0.00137 -0.00122 0.00015 -1.81709 D48 1.30092 0.00021 0.00072 0.00018 0.00090 1.30182 D49 2.37482 -0.00021 -0.00011 -0.00160 -0.00171 2.37311 D50 -0.79021 -0.00020 -0.00076 -0.00020 -0.00096 -0.79117 D51 -3.03771 -0.00002 -0.00089 0.00120 0.00032 -3.03739 D52 0.04379 -0.00007 0.00033 -0.00189 -0.00156 0.04223 D53 -0.01787 0.00005 -0.00020 0.00106 0.00086 -0.01701 D54 3.06363 0.00000 0.00101 -0.00203 -0.00102 3.06260 D55 -0.01034 -0.00004 0.00072 -0.00081 -0.00009 -0.01043 D56 3.06768 0.00001 0.00076 -0.00079 -0.00003 3.06765 D57 -3.02824 -0.00007 0.00018 -0.00080 -0.00062 -3.02886 D58 0.04977 -0.00002 0.00021 -0.00077 -0.00056 0.04921 D59 -3.13752 -0.00001 0.00032 -0.00091 -0.00059 -3.13810 D60 -0.03862 -0.00003 -0.00009 -0.00031 -0.00041 -0.03903 D61 0.06255 0.00003 -0.00085 0.00209 0.00124 0.06378 D62 -3.12174 0.00001 -0.00126 0.00268 0.00142 -3.12032 D63 -3.12195 -0.00003 -0.00007 -0.00014 -0.00021 -3.12216 D64 0.06208 0.00001 0.00002 0.00036 0.00038 0.06246 D65 0.06279 -0.00001 0.00036 -0.00075 -0.00040 0.06239 D66 -3.03637 0.00003 0.00044 -0.00025 0.00019 -3.03618 D67 -0.03057 0.00004 -0.00034 0.00107 0.00073 -0.02984 D68 3.06654 -0.00000 -0.00043 0.00055 0.00011 3.06666 D69 3.05112 0.00005 0.00015 -0.00034 -0.00019 3.05094 D70 -0.02528 -0.00002 0.00006 -0.00031 -0.00025 -0.02553 D71 0.03542 0.00004 0.00018 0.00077 0.00095 0.03637 D72 3.11744 -0.00002 -0.00050 0.00011 -0.00039 3.11705 D73 -3.08315 0.00003 0.00081 -0.00060 0.00021 -3.08294 D74 -0.00114 -0.00003 0.00013 -0.00126 -0.00113 -0.00227 D75 0.00247 0.00009 0.00155 0.00082 0.00236 0.00483 D76 3.13890 0.00006 0.00117 0.00019 0.00136 3.14026 D77 -3.12805 0.00001 0.00008 0.00029 0.00038 -3.12767 D78 0.00838 -0.00002 -0.00030 -0.00033 -0.00063 0.00775 D79 -3.10765 0.00000 -0.00101 0.00161 0.00060 -3.10706 D80 0.03172 0.00001 -0.00104 0.00178 0.00074 0.03246 D81 0.03936 0.00003 -0.00062 0.00227 0.00165 0.04101 D82 -3.10446 0.00004 -0.00064 0.00243 0.00179 -3.10266 D83 3.14066 0.00000 -0.00010 0.00024 0.00014 3.14081 D84 0.00283 0.00001 -0.00016 0.00044 0.00027 0.00311 D85 0.00128 -0.00000 -0.00007 0.00007 0.00000 0.00128 D86 -3.13655 0.00000 -0.00014 0.00027 0.00013 -3.13642 D87 -3.14066 -0.00000 0.00008 -0.00024 -0.00016 -3.14082 D88 0.00109 -0.00001 0.00007 -0.00028 -0.00021 0.00088 D89 -0.00123 0.00000 0.00006 -0.00008 -0.00002 -0.00125 D90 3.14052 -0.00000 0.00004 -0.00011 -0.00007 3.14045 D91 -0.00055 0.00000 0.00003 -0.00002 0.00001 -0.00053 D92 -3.14068 0.00000 -0.00001 0.00005 0.00005 -3.14063 D93 3.13735 -0.00000 0.00010 -0.00022 -0.00012 3.13723 D94 -0.00278 -0.00000 0.00006 -0.00014 -0.00008 -0.00286 D95 -0.00026 -0.00000 0.00002 -0.00003 -0.00000 -0.00026 D96 -3.14073 -0.00000 0.00001 -0.00006 -0.00005 -3.14078 D97 3.13988 -0.00000 0.00006 -0.00010 -0.00004 3.13984 D98 -0.00059 -0.00000 0.00005 -0.00014 -0.00009 -0.00068 D99 0.00031 -0.00000 -0.00004 0.00003 -0.00001 0.00030 D100 -3.14117 0.00000 -0.00001 0.00003 0.00002 -3.14115 D101 3.14078 0.00000 -0.00003 0.00006 0.00003 3.14081 D102 -0.00070 0.00000 0.00000 0.00007 0.00007 -0.00063 D103 0.00044 0.00000 0.00000 0.00002 0.00003 0.00047 D104 -3.14131 0.00000 0.00001 0.00006 0.00008 -3.14123 D105 -3.14126 -0.00000 -0.00003 0.00002 -0.00001 -3.14127 D106 0.00018 0.00000 -0.00002 0.00006 0.00004 0.00021 Item Value Threshold Converged? Maximum Force 0.001039 0.000002 NO RMS Force 0.000125 0.000001 NO Maximum Displacement 0.027193 0.000006 NO RMS Displacement 0.003882 0.000004 NO Predicted change in Energy=-1.426190D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.192347 5.352806 7.780369 2 9 0 0.037700 7.358082 1.079323 3 9 0 2.834902 10.164884 4.825184 4 8 0 2.575604 5.932310 5.056090 5 1 0 1.625240 5.753944 5.059424 6 7 0 4.935525 6.186704 1.634559 7 7 0 4.788517 8.226298 2.632836 8 7 0 4.641834 7.227542 3.546811 9 7 0 1.780181 7.732373 8.790246 10 7 0 0.064019 9.115278 16.071328 11 6 0 4.964835 7.541667 1.512316 12 6 0 4.720078 6.028702 2.928993 13 6 0 4.286077 7.529293 4.911812 14 6 0 2.768513 7.332390 5.160413 15 6 0 1.975728 8.095890 4.052331 16 6 0 1.292976 7.377748 3.068788 17 6 0 0.697256 8.065038 2.019731 18 6 0 0.721537 9.459522 1.943134 19 6 0 1.425639 10.141529 2.909963 20 6 0 2.051628 9.482833 3.932450 21 6 0 2.379901 7.851500 6.486546 22 6 0 2.097476 7.132101 7.631195 23 6 0 1.816906 5.508116 9.423872 24 6 0 1.632839 6.847148 9.791141 25 6 0 1.297178 7.311666 11.139980 26 6 0 1.176658 6.418288 12.214678 27 6 0 0.859737 6.874428 13.483033 28 6 0 0.656486 8.245797 13.700667 29 6 0 0.775701 9.148223 12.631994 30 6 0 1.092884 8.680972 11.368313 31 6 0 0.331144 8.719584 15.004606 32 1 0 5.130386 8.044702 0.569436 33 1 0 4.617350 5.095268 3.463216 34 1 0 1.263631 6.294898 3.071660 35 1 0 0.155611 9.952989 1.154821 36 1 0 2.323135 8.929348 6.597638 37 1 0 1.737900 4.629685 10.050070 38 1 0 1.334263 5.354646 12.066522 39 1 0 0.768903 6.178559 14.309972 40 1 0 0.618574 10.207921 12.802544 41 1 0 1.187483 9.370574 10.536554 42 1 0 4.571485 8.561246 5.108630 43 1 0 4.829234 6.863504 5.587810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318993 0.000000 3 F 5.683493 5.452885 0.000000 4 O 2.811478 4.928332 4.246791 0.000000 5 H 2.808214 4.575451 4.579797 0.966962 0.000000 6 N 6.781695 5.066469 5.515308 4.164231 4.782778 7 N 6.441596 5.073211 3.518681 4.003939 4.691181 8 N 5.238095 5.225283 3.677937 2.867901 3.682299 9 N 2.617646 7.914207 4.769829 4.221001 4.225781 10 N 9.350186 15.094656 11.629928 11.737752 11.618864 11 C 7.194880 4.949530 4.732122 4.566923 5.189492 12 C 5.511997 5.207033 4.925183 3.022019 3.767260 13 C 4.165264 5.724159 3.009942 2.344545 3.202141 14 C 3.333900 4.910530 2.853035 1.417152 1.951605 15 C 4.633541 3.624788 2.369856 2.459362 2.573284 16 C 5.206559 2.352461 3.637388 2.771966 2.590323 17 C 6.540370 1.348766 4.104808 4.158868 3.929636 18 C 7.287092 2.372730 3.642810 5.056607 4.925368 19 C 6.873177 3.609043 2.377950 4.862695 4.889880 20 C 5.646539 4.087885 1.369558 3.760761 3.918735 21 C 2.820040 5.913327 2.884250 2.401623 2.646872 22 C 1.788056 6.871737 4.197055 2.880845 2.955728 23 C 1.692980 8.730376 6.623423 4.453436 4.375566 24 C 2.566965 8.871375 6.092048 4.913903 4.856366 25 C 3.990670 10.139293 7.098035 6.367945 6.285482 26 C 4.672255 11.232834 8.449342 7.310172 7.200017 27 C 6.050748 12.440325 9.470307 8.651309 8.532213 28 C 6.765958 12.667646 9.338233 9.152265 9.045380 29 C 6.320628 11.713815 8.137579 8.424730 8.341862 30 C 5.015860 10.427213 6.931750 7.042568 6.975169 31 C 8.184672 13.994759 10.581981 10.572581 10.458314 32 H 8.238685 5.163999 5.279754 5.578456 6.139512 33 H 4.958303 5.637062 5.543743 2.721509 3.454628 34 H 4.891012 2.569567 4.529960 2.406388 2.091554 35 H 8.319126 2.598681 4.549183 6.102632 5.919266 36 H 3.769299 6.176075 2.220371 3.379697 3.596714 37 H 2.425071 9.529383 7.690337 5.228616 5.116952 38 H 4.371203 11.243370 8.821977 7.142883 7.024495 39 H 6.733779 13.303234 10.493825 9.431816 9.299799 40 H 7.160387 12.078614 8.279628 9.061918 8.989282 41 H 4.974813 9.737112 5.997055 6.616950 6.578039 42 H 4.805473 6.183699 2.380696 3.301152 4.069855 43 H 3.747358 6.597716 3.931674 2.495736 3.431601 6 7 8 9 10 6 N 0.000000 7 N 2.275547 0.000000 8 N 2.196885 1.361756 0.000000 9 N 7.971772 6.870789 5.994792 0.000000 10 N 15.515425 14.272499 13.467868 7.607351 0.000000 11 C 1.360782 1.324905 2.083788 7.946487 15.442120 12 C 1.321719 2.218518 1.350940 6.774938 14.280294 13 C 3.600655 2.435568 1.442514 4.622013 12.036441 14 C 4.294203 3.356804 2.474679 3.783183 11.381610 15 C 4.272120 3.153372 2.849158 4.755862 12.212701 16 C 4.091915 3.623382 3.386136 5.753105 13.175561 17 C 4.651819 4.140086 4.311967 6.864638 14.105012 18 C 5.344553 4.305445 4.787717 7.140498 14.147674 19 C 5.439356 3.879930 4.386434 6.364548 13.271350 20 C 4.945870 3.280005 3.456041 5.170684 12.306017 21 C 5.731016 4.559933 3.761344 2.383461 9.941251 22 C 6.701338 5.781224 4.813009 1.343281 8.905268 23 C 8.417818 7.895388 6.743626 2.313039 7.763562 24 C 8.824610 7.943657 6.941931 1.344292 6.859035 25 C 10.239928 9.241077 8.297591 2.435474 5.393690 26 C 11.230389 10.398371 9.369859 3.717229 4.835853 27 C 12.548758 11.618504 10.637549 4.858552 3.514804 28 C 12.966919 11.814014 10.955393 5.063450 2.593656 29 C 12.125110 10.813685 10.058656 4.215761 3.512349 30 C 10.757938 9.495946 8.711108 2.831721 4.833791 31 C 14.365721 13.159490 12.332449 6.456977 1.168686 32 H 2.150492 2.099398 3.125891 8.882744 16.343893 33 H 2.153243 3.243791 2.134053 6.586433 13.994920 34 H 3.944588 4.043228 3.536644 5.919070 13.356084 35 H 6.104312 5.160407 5.768524 8.116038 14.940292 36 H 6.243303 4.721445 4.192858 2.556380 9.741097 37 H 9.136189 8.789611 7.581166 3.348973 7.692722 38 H 11.067396 10.448573 9.329161 4.072641 5.638647 39 H 13.342672 12.518229 11.486758 5.822748 3.496220 40 H 12.630524 11.168626 10.523207 4.855533 3.490895 41 H 10.170072 8.760455 8.085892 2.466695 5.653412 42 H 4.223760 2.507758 2.054993 4.693901 11.866125 43 H 4.012175 3.254341 2.081663 4.506357 11.733793 11 12 13 14 15 11 C 0.000000 12 C 2.087090 0.000000 13 C 3.466618 2.524223 0.000000 14 C 4.263360 3.238432 1.550346 0.000000 15 C 3.961515 3.614777 2.529319 1.561822 0.000000 16 C 3.991494 3.685715 3.518289 2.560111 1.396150 17 C 4.329390 4.599620 4.640128 3.832853 2.401437 18 C 4.676467 5.360109 5.024418 4.366427 2.807347 19 C 4.608536 5.269633 4.360422 3.841758 2.406707 20 C 4.255813 4.478679 3.125416 2.578027 1.394181 21 C 5.614343 4.631977 2.493414 1.476186 2.479615 22 C 6.769798 5.496019 3.513229 2.568106 3.708366 23 C 8.754285 7.133223 5.526359 4.733985 5.964500 24 C 8.951173 7.569014 5.595788 4.792583 5.883100 25 C 10.305170 8.987911 6.911654 6.157960 7.163115 26 C 11.408454 9.946434 8.014653 7.289186 8.371187 27 C 12.672612 11.269660 9.253890 8.550974 9.574735 28 C 12.946566 11.724216 9.535789 8.844823 9.739264 29 C 11.990709 10.928758 8.633938 7.943114 8.726860 30 C 10.650385 9.561025 7.294467 6.569964 7.392248 31 C 14.314345 13.127224 10.905171 10.235878 11.092609 32 H 1.081422 3.130514 4.453620 5.211804 4.699473 33 H 3.148274 1.080392 2.851780 3.362051 4.040910 34 H 4.205342 3.469616 3.747676 2.775599 2.170800 35 H 5.391745 6.275513 6.086874 5.453400 3.893225 36 H 5.896164 5.255287 2.941990 2.194141 2.700729 37 H 9.580501 7.846042 6.426712 5.681155 6.931380 38 H 11.373451 9.767934 8.039413 7.325495 8.494301 39 H 13.536762 12.048275 10.125236 9.436323 10.504847 40 H 12.388226 11.479339 9.104354 8.443523 9.103229 41 H 9.952395 9.028971 6.680518 5.962948 6.655171 42 H 3.758689 3.344650 1.088633 2.182539 2.840824 43 H 4.133757 2.788928 1.093283 2.156175 3.466838 16 17 18 19 20 16 C 0.000000 17 C 1.388440 0.000000 18 C 2.434629 1.396797 0.000000 19 C 2.771517 2.373788 1.376826 0.000000 20 C 2.398509 2.739153 2.393128 1.367927 0.000000 21 C 3.617585 4.778004 5.096911 4.352792 3.048347 22 C 4.639302 5.858285 6.297946 5.638977 4.382779 23 C 6.645083 7.912823 8.530820 8.003288 6.783007 24 C 6.751820 7.921702 8.321428 7.631939 6.437894 25 C 8.071464 9.170955 9.461851 8.703897 7.565160 26 C 9.196815 10.338208 10.721980 10.025081 8.874250 27 C 10.435398 11.526111 11.826710 11.080794 9.971861 28 C 10.686228 11.682405 11.820192 10.982927 9.944583 29 C 9.739459 10.667688 10.693529 9.794232 8.798978 30 C 8.403603 9.377200 9.464567 8.589973 7.540174 31 C 12.049456 13.006515 13.088237 12.227029 11.230995 32 H 4.627883 4.664376 4.829773 4.857972 4.780882 33 H 4.051759 5.125457 6.044395 5.996487 5.104295 34 H 1.083252 2.135586 3.403274 3.853435 3.394823 35 H 3.404222 2.146115 1.088678 2.174635 3.395755 36 H 3.990173 4.934344 4.950819 3.984198 2.735560 37 H 7.515858 8.796075 9.491192 9.025468 7.815161 38 H 9.222465 10.425449 10.941134 10.332723 9.149845 39 H 11.317108 12.434386 12.794751 12.087045 10.966156 40 H 10.159267 10.993961 10.885655 9.925670 9.014320 41 H 7.729814 8.630239 8.606503 7.669159 6.661347 42 H 4.038595 4.979675 5.064520 4.150636 2.929573 43 H 4.372075 5.590000 6.074219 5.431461 4.161273 21 22 23 24 25 21 C 0.000000 22 C 1.381129 0.000000 23 C 3.799512 2.435105 0.000000 24 C 3.533719 2.227656 1.400633 0.000000 25 C 4.808134 3.603373 2.543213 1.465542 0.000000 26 C 6.026058 4.729245 3.004484 2.503109 1.402720 27 C 7.226091 5.986852 4.388595 3.772068 2.423309 28 C 7.427595 6.336818 5.208881 4.265428 2.800036 29 C 6.482397 5.551561 4.962512 3.755007 2.423011 30 C 5.116256 4.168244 3.791051 2.478292 1.403164 31 C 8.803880 7.746433 6.607995 5.690399 4.225019 32 H 6.527993 7.739497 9.788486 9.935130 11.267973 33 H 4.662995 5.279251 6.598663 7.212421 8.652668 34 H 3.915421 4.710156 6.424620 6.752238 8.132204 35 H 6.147440 7.326095 9.533835 9.295938 10.391495 36 H 1.085044 2.085488 4.466396 3.874342 4.929742 37 H 4.846747 3.498905 1.081669 2.235000 2.928338 38 H 6.201916 4.838798 2.690742 2.737530 2.165590 39 H 8.160885 6.876076 5.042001 4.649004 3.407618 40 H 6.967554 6.196021 5.910971 4.625157 3.407773 41 H 4.486871 3.778884 4.068515 2.668644 2.148315 42 H 2.684294 3.811365 5.960757 5.787890 6.975652 43 H 2.789820 3.421997 5.062269 5.280643 6.595670 26 27 28 29 30 26 C 0.000000 27 C 1.384639 0.000000 28 C 2.412163 1.403327 0.000000 29 C 2.790602 2.429294 1.403797 0.000000 30 C 2.417248 2.791057 2.412404 1.384131 0.000000 31 C 3.714102 2.449325 1.424983 2.451662 3.715422 32 H 12.405194 13.651702 13.873912 12.871921 11.546515 33 H 9.496148 10.848124 11.420143 10.735511 9.368548 34 H 9.144264 10.435309 10.823605 9.988970 8.634637 35 H 11.655774 12.726277 12.671370 11.522051 10.334985 36 H 6.258671 7.333000 7.327890 6.233450 4.933005 37 H 2.863498 4.194672 5.250960 5.292385 4.308914 38 H 1.085414 2.131060 3.389478 3.875948 3.407375 39 H 2.148021 1.084580 2.158093 3.410948 3.875616 40 H 3.875353 3.410777 2.158238 1.084775 2.147920 41 H 3.395910 3.875551 3.399807 2.147061 1.084584 42 H 8.161681 9.314131 9.447212 8.447101 7.162306 43 H 7.579901 8.836943 9.227188 8.442250 7.118828 31 32 33 34 35 31 C 0.000000 32 H 15.227025 0.000000 33 H 12.833974 4.163692 0.000000 34 H 12.212446 4.926939 3.583275 0.000000 35 H 13.905705 5.360281 6.988079 4.275933 0.000000 36 H 8.642287 6.708389 5.457856 4.527185 5.947290 37 H 6.576751 10.632673 7.203794 7.189999 10.486499 38 H 4.578361 12.402820 9.212101 9.044148 11.899546 39 H 2.670385 14.536415 11.560112 11.249798 13.699652 40 H 2.673357 13.216841 11.373323 10.507995 11.659707 41 H 4.595714 10.800364 8.948427 8.074047 9.456262 42 H 10.767353 4.602551 3.836991 4.497497 6.088472 43 H 10.599711 5.164301 2.772265 4.400892 7.144162 36 37 38 39 40 36 H 0.000000 37 H 5.545168 0.000000 38 H 6.607953 2.180497 0.000000 39 H 8.334421 4.635163 2.455918 0.000000 40 H 6.560574 6.320263 4.960667 4.304730 0.000000 41 H 4.123038 4.797464 4.300002 4.960127 2.481837 42 H 2.721713 6.921287 8.317099 10.237261 8.805302 43 H 3.401175 5.870099 7.514331 9.645286 8.998175 41 42 43 41 H 0.000000 42 H 6.447390 0.000000 43 H 6.636099 1.782800 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): 0.3455363 0.0570008 0.0542972 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 2809.7925545208 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14576.chk" B after Tr= 0.002988 -0.001469 0.001442 Rot= 1.000000 0.000051 0.000002 -0.000103 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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3023. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2644 623. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3023. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3285 1775. EnCoef did 61 forward-backward iterations EnCoef did 5 forward-backward iterations Error on total polarization charges = 0.00791 SCF Done: E(RM06L) = -1754.61121199 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000013647 -0.000097669 -0.000051468 2 9 0.000058468 0.000060144 0.000112448 3 9 -0.000065155 0.000033239 -0.000122575 4 8 -0.000109133 -0.000264712 -0.000032818 5 1 0.000127793 0.000012964 -0.000048686 6 7 -0.000033816 -0.000228077 0.000077290 7 7 -0.000011193 0.000295628 0.000050145 8 7 0.000065748 -0.000037152 -0.000124504 9 7 0.000004341 0.000021347 -0.000143820 10 7 0.000006977 -0.000257262 0.000123392 11 6 -0.000019922 -0.000118326 0.000339657 12 6 0.000001143 -0.000083783 -0.000257337 13 6 0.000050367 0.000090685 -0.000080322 14 6 0.000188432 0.000322161 -0.000038692 15 6 -0.000179121 -0.000241799 -0.000048728 16 6 0.000041332 0.000010065 0.000064231 17 6 -0.000055520 -0.000243359 -0.000162440 18 6 0.000037617 0.000324731 0.000010422 19 6 -0.000000445 -0.000285441 0.000043545 20 6 0.000013528 0.000408094 0.000012160 21 6 -0.000035683 0.000077790 0.000074667 22 6 -0.000015888 0.000124200 0.000094277 23 6 -0.000028565 0.000019550 0.000169287 24 6 0.000027241 -0.000175377 -0.000025090 25 6 -0.000002676 -0.000049234 0.000013389 26 6 0.000007699 -0.000098952 0.000055449 27 6 0.000017936 -0.000096921 -0.000048679 28 6 -0.000001349 -0.000300715 0.000188246 29 6 -0.000007617 0.000125910 -0.000033933 30 6 -0.000045748 0.000144313 0.000060233 31 6 -0.000013948 0.000559898 -0.000313532 32 1 -0.000025746 -0.000046122 0.000121820 33 1 0.000032677 0.000058510 -0.000063877 34 1 0.000017772 0.000052440 0.000002626 35 1 0.000019949 -0.000038662 0.000057179 36 1 0.000004892 -0.000114619 0.000013359 37 1 0.000000777 0.000075750 -0.000035721 38 1 -0.000003788 0.000081523 0.000006938 39 1 0.000007041 0.000038211 -0.000065419 40 1 0.000007991 -0.000057844 -0.000015494 41 1 -0.000008551 -0.000048169 0.000065758 42 1 0.000001909 -0.000097468 0.000016102 43 1 -0.000064121 0.000044510 -0.000059486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000559898 RMS 0.000128760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000635004 RMS 0.000087806 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= -9.18D-06 DEPred=-1.43D-05 R= 6.43D-01 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 5.7726D-01 6.9442D-02 Trust test= 6.43D-01 RLast= 2.31D-02 DXMaxT set to 3.43D-01 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00405 0.00926 0.01050 0.01148 0.01180 Eigenvalues --- 0.01334 0.01477 0.01565 0.01666 0.01684 Eigenvalues --- 0.01755 0.01800 0.01827 0.02003 0.02044 Eigenvalues --- 0.02048 0.02075 0.02117 0.02123 0.02131 Eigenvalues --- 0.02161 0.02172 0.02173 0.02179 0.02182 Eigenvalues --- 0.02208 0.02212 0.02214 0.02266 0.02291 Eigenvalues --- 0.02322 0.02426 0.02442 0.02476 0.02541 Eigenvalues --- 0.03314 0.04706 0.05486 0.06551 0.07077 Eigenvalues --- 0.07287 0.08062 0.09313 0.12618 0.14284 Eigenvalues --- 0.15588 0.15982 0.15990 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16015 0.16065 Eigenvalues --- 0.16490 0.17214 0.19018 0.22021 0.22188 Eigenvalues --- 0.22490 0.22949 0.23453 0.23532 0.23655 Eigenvalues --- 0.23756 0.23950 0.24678 0.24905 0.24940 Eigenvalues --- 0.24986 0.24998 0.25137 0.25370 0.25945 Eigenvalues --- 0.26418 0.26477 0.27841 0.30739 0.32072 Eigenvalues --- 0.34165 0.34296 0.34825 0.34889 0.34973 Eigenvalues --- 0.35049 0.35140 0.35169 0.35292 0.35410 Eigenvalues --- 0.35596 0.35684 0.35897 0.36265 0.36920 Eigenvalues --- 0.39659 0.41411 0.41587 0.41872 0.42279 Eigenvalues --- 0.43502 0.43705 0.44160 0.45105 0.45234 Eigenvalues --- 0.46023 0.46177 0.46678 0.46768 0.48244 Eigenvalues --- 0.48768 0.49317 0.50710 0.51126 0.51809 Eigenvalues --- 0.53043 0.53572 0.53975 0.55205 0.56151 Eigenvalues --- 0.58681 0.63996 1.22390 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.03613115D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.79582 0.11613 0.18504 -0.09699 Iteration 1 RMS(Cart)= 0.00571993 RMS(Int)= 0.00000969 Iteration 2 RMS(Cart)= 0.00001691 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37894 0.00010 -0.00014 0.00057 0.00043 3.37936 R2 3.19927 0.00008 -0.00018 0.00062 0.00044 3.19971 R3 2.54880 -0.00014 0.00015 -0.00051 -0.00036 2.54844 R4 2.58809 -0.00010 0.00007 -0.00046 -0.00040 2.58769 R5 1.82729 -0.00013 -0.00008 0.00014 0.00006 1.82736 R6 2.67803 0.00025 -0.00014 0.00068 0.00054 2.67857 R7 2.57151 0.00006 0.00001 0.00001 0.00003 2.57153 R8 2.49769 -0.00034 0.00000 -0.00032 -0.00031 2.49737 R9 2.57335 -0.00015 -0.00015 0.00018 0.00003 2.57337 R10 2.50371 -0.00006 0.00003 -0.00011 -0.00008 2.50362 R11 2.55291 0.00015 -0.00003 0.00024 0.00021 2.55311 R12 2.72596 -0.00010 0.00006 -0.00026 -0.00020 2.72575 R13 2.53843 -0.00008 0.00009 -0.00030 -0.00021 2.53822 R14 2.54034 0.00009 0.00000 0.00014 0.00014 2.54049 R15 2.20850 0.00002 0.00001 -0.00002 -0.00001 2.20849 R16 2.04359 -0.00013 -0.00004 -0.00004 -0.00008 2.04351 R17 2.04164 -0.00009 -0.00002 -0.00000 -0.00002 2.04162 R18 2.92973 -0.00003 0.00002 -0.00009 -0.00007 2.92966 R19 2.05722 -0.00009 0.00002 -0.00006 -0.00004 2.05718 R20 2.06601 -0.00010 -0.00003 0.00000 -0.00003 2.06597 R21 2.95142 0.00013 -0.00005 0.00028 0.00024 2.95165 R22 2.78959 0.00012 -0.00002 0.00017 0.00015 2.78974 R23 2.63834 -0.00006 0.00006 -0.00016 -0.00010 2.63824 R24 2.63462 0.00030 -0.00020 0.00063 0.00043 2.63505 R25 2.62377 0.00001 -0.00001 0.00006 0.00004 2.62381 R26 2.04705 -0.00005 -0.00004 0.00006 0.00002 2.04707 R27 2.63956 0.00014 -0.00010 0.00037 0.00027 2.63984 R28 2.60182 -0.00014 0.00020 -0.00067 -0.00047 2.60135 R29 2.05730 -0.00007 0.00000 -0.00005 -0.00005 2.05725 R30 2.58501 -0.00017 0.00015 -0.00049 -0.00034 2.58466 R31 2.60996 0.00006 0.00008 -0.00002 0.00006 2.61001 R32 2.05044 -0.00011 0.00004 -0.00016 -0.00012 2.05032 R33 2.64681 -0.00011 0.00009 -0.00038 -0.00029 2.64652 R34 2.04406 -0.00008 -0.00001 -0.00004 -0.00004 2.04402 R35 2.76947 0.00005 -0.00002 0.00009 0.00007 2.76954 R36 2.65076 0.00001 0.00002 -0.00002 -0.00001 2.65075 R37 2.65160 0.00010 -0.00006 0.00019 0.00013 2.65172 R38 2.61659 -0.00006 0.00007 -0.00018 -0.00011 2.61648 R39 2.05114 -0.00008 -0.00004 0.00004 0.00000 2.05114 R40 2.65190 0.00007 -0.00004 0.00012 0.00009 2.65199 R41 2.04956 -0.00007 -0.00003 0.00002 -0.00001 2.04955 R42 2.65279 0.00001 -0.00000 0.00001 0.00001 2.65280 R43 2.69283 -0.00007 0.00002 -0.00010 -0.00008 2.69275 R44 2.61563 -0.00009 0.00006 -0.00018 -0.00012 2.61551 R45 2.04993 -0.00006 -0.00003 0.00005 0.00001 2.04994 R46 2.04957 -0.00008 0.00000 -0.00005 -0.00005 2.04952 A1 1.54873 -0.00000 0.00013 -0.00026 -0.00013 1.54860 A2 1.89207 0.00003 0.00010 -0.00030 -0.00020 1.89187 A3 1.78290 -0.00018 -0.00027 0.00011 -0.00016 1.78274 A4 1.77519 -0.00032 -0.00029 -0.00004 -0.00033 1.77487 A5 1.91524 0.00016 0.00018 -0.00008 0.00010 1.91534 A6 2.10395 -0.00012 0.00003 -0.00031 -0.00027 2.10367 A7 2.25579 -0.00004 -0.00022 0.00034 0.00012 2.25591 A8 1.95418 0.00001 0.00009 -0.00009 0.00000 1.95418 A9 2.02160 0.00032 0.00033 0.00003 0.00036 2.02196 A10 2.14694 -0.00014 -0.00016 0.00002 -0.00014 2.14680 A11 2.11460 -0.00018 -0.00016 -0.00005 -0.00021 2.11438 A12 1.92969 0.00003 0.00005 -0.00002 0.00003 1.92973 A13 2.21811 -0.00004 -0.00003 -0.00010 -0.00013 2.21798 A14 2.13538 0.00002 -0.00002 0.00012 0.00009 2.13547 A15 1.94612 -0.00004 0.00001 0.00007 0.00008 1.94620 A16 1.88044 0.00006 -0.00003 0.00063 0.00059 1.88103 A17 1.91259 -0.00003 -0.00005 -0.00044 -0.00049 1.91210 A18 1.92627 0.00004 0.00007 0.00030 0.00037 1.92664 A19 1.88579 -0.00002 -0.00001 -0.00050 -0.00051 1.88528 A20 1.91265 -0.00001 0.00002 -0.00007 -0.00005 1.91260 A21 1.82030 -0.00014 0.00020 -0.00093 -0.00073 1.81957 A22 1.94082 -0.00003 0.00018 -0.00064 -0.00046 1.94036 A23 1.95813 0.00005 0.00051 -0.00092 -0.00042 1.95771 A24 1.89760 0.00014 -0.00032 0.00110 0.00077 1.89837 A25 1.93593 0.00004 -0.00039 0.00114 0.00074 1.93668 A26 1.90903 -0.00006 -0.00018 0.00029 0.00011 1.90914 A27 2.09046 -0.00015 0.00024 -0.00060 -0.00036 2.09009 A28 2.11728 0.00019 -0.00024 0.00054 0.00031 2.11758 A29 2.06889 -0.00005 -0.00002 0.00011 0.00009 2.06897 A30 2.07999 0.00006 -0.00006 0.00031 0.00025 2.08024 A31 2.12417 -0.00004 0.00006 -0.00023 -0.00017 2.12400 A32 2.07739 -0.00002 0.00002 -0.00013 -0.00011 2.07728 A33 2.06822 0.00001 -0.00003 0.00012 0.00009 2.06831 A34 2.08696 0.00004 -0.00001 0.00010 0.00009 2.08705 A35 2.12723 -0.00005 0.00003 -0.00023 -0.00020 2.12703 A36 2.05433 -0.00004 0.00016 -0.00060 -0.00043 2.05389 A37 2.07509 0.00001 -0.00011 0.00034 0.00023 2.07532 A38 2.15290 0.00003 -0.00005 0.00024 0.00019 2.15309 A39 2.11810 0.00016 -0.00038 0.00145 0.00107 2.11917 A40 2.06066 0.00017 -0.00030 0.00094 0.00064 2.06130 A41 2.10499 -0.00009 0.00003 0.00010 0.00013 2.10513 A42 2.11576 -0.00009 0.00026 -0.00105 -0.00079 2.11497 A43 2.23343 0.00007 0.00036 -0.00039 -0.00003 2.23340 A44 2.04325 -0.00001 -0.00027 0.00047 0.00020 2.04346 A45 2.00630 -0.00006 -0.00009 -0.00007 -0.00017 2.00614 A46 1.96625 -0.00003 -0.00013 0.00015 0.00002 1.96627 A47 2.18538 0.00006 0.00025 -0.00031 -0.00006 2.18532 A48 2.13016 -0.00003 -0.00007 0.00010 0.00003 2.13019 A49 1.95131 -0.00001 -0.00001 -0.00002 -0.00003 1.95128 A50 2.09867 0.00002 -0.00004 0.00014 0.00010 2.09877 A51 2.23317 -0.00001 0.00004 -0.00011 -0.00007 2.23310 A52 2.00414 0.00003 -0.00009 0.00024 0.00014 2.00428 A53 2.09630 0.00001 0.00008 -0.00020 -0.00012 2.09617 A54 2.18273 -0.00004 0.00002 -0.00004 -0.00002 2.18271 A55 2.12111 -0.00003 0.00001 -0.00002 -0.00001 2.12110 A56 2.08567 0.00003 -0.00003 0.00009 0.00006 2.08573 A57 2.07640 0.00000 0.00002 -0.00007 -0.00005 2.07635 A58 2.10792 -0.00002 -0.00001 0.00003 0.00002 2.10793 A59 2.10257 0.00000 0.00003 -0.00009 -0.00006 2.10251 A60 2.07269 0.00002 -0.00002 0.00006 0.00004 2.07274 A61 2.09109 0.00000 -0.00002 0.00007 0.00005 2.09114 A62 2.10160 -0.00002 0.00001 -0.00003 -0.00002 2.10158 A63 2.09049 0.00001 0.00001 -0.00004 -0.00002 2.09047 A64 2.09191 0.00002 0.00004 -0.00010 -0.00006 2.09185 A65 2.09427 0.00013 0.00001 0.00014 0.00015 2.09442 A66 2.09701 -0.00016 -0.00005 -0.00004 -0.00009 2.09692 A67 2.09148 -0.00003 -0.00003 0.00006 0.00003 2.09151 A68 2.08978 0.00002 0.00002 -0.00005 -0.00003 2.08975 A69 2.10192 0.00001 0.00001 -0.00000 0.00000 2.10193 A70 2.10756 0.00002 0.00001 0.00002 0.00002 2.10759 A71 2.07486 -0.00001 0.00005 -0.00016 -0.00011 2.07475 A72 2.10076 -0.00002 -0.00006 0.00014 0.00008 2.10085 A73 3.14811 -0.00064 -0.00116 -0.00741 -0.00858 3.13953 A74 3.14156 0.00001 0.00013 0.00014 0.00027 3.14183 D1 -0.01354 -0.00002 -0.00176 0.00188 0.00012 -0.01342 D2 3.07211 -0.00002 -0.00100 0.00073 -0.00026 3.07184 D3 0.00478 0.00002 0.00179 -0.00201 -0.00022 0.00456 D4 3.13808 0.00001 0.00054 -0.00059 -0.00005 3.13802 D5 -2.98400 -0.00000 -0.00009 0.00100 0.00090 -2.98310 D6 -0.94178 0.00008 -0.00028 0.00145 0.00118 -0.94060 D7 1.20257 0.00001 -0.00001 0.00069 0.00068 1.20326 D8 0.00388 -0.00001 -0.00047 0.00056 0.00009 0.00397 D9 3.13504 0.00001 0.00005 -0.00004 0.00002 3.13506 D10 -0.01253 0.00001 0.00042 -0.00048 -0.00006 -0.01259 D11 3.13243 0.00001 0.00008 0.00002 0.00010 3.13253 D12 -0.01356 -0.00001 -0.00003 0.00006 0.00003 -0.01353 D13 -3.03007 0.00000 -0.00001 0.00042 0.00041 -3.02966 D14 0.00600 0.00001 0.00032 -0.00039 -0.00007 0.00593 D15 -3.12537 -0.00001 -0.00020 0.00020 -0.00000 -3.12537 D16 0.01737 0.00000 -0.00026 0.00029 0.00003 0.01739 D17 -3.12741 -0.00000 0.00006 -0.00019 -0.00013 -3.12753 D18 3.01976 -0.00001 -0.00026 -0.00018 -0.00044 3.01933 D19 -0.12501 -0.00002 0.00006 -0.00065 -0.00059 -0.12560 D20 1.72100 0.00006 0.00004 0.00059 0.00063 1.72163 D21 -0.39524 -0.00001 -0.00003 -0.00024 -0.00028 -0.39552 D22 -2.47515 -0.00002 -0.00000 -0.00028 -0.00028 -2.47544 D23 -1.26836 0.00006 0.00002 0.00108 0.00110 -1.26726 D24 2.89858 -0.00001 -0.00005 0.00025 0.00020 2.89878 D25 0.81867 -0.00002 -0.00002 0.00021 0.00019 0.81886 D26 0.01874 0.00002 0.00122 -0.00120 0.00002 0.01876 D27 -3.06893 0.00002 0.00047 -0.00008 0.00039 -3.06854 D28 -0.01539 -0.00001 0.00017 -0.00037 -0.00020 -0.01559 D29 3.13204 -0.00001 -0.00035 0.00031 -0.00004 3.13200 D30 1.19217 -0.00009 -0.00490 -0.00124 -0.00614 1.18603 D31 -0.87976 -0.00005 -0.00505 -0.00054 -0.00559 -0.88535 D32 -2.97956 -0.00010 -0.00438 -0.00230 -0.00668 -2.98624 D33 -3.00167 -0.00001 -0.00488 -0.00021 -0.00509 -3.00676 D34 1.20959 0.00003 -0.00504 0.00050 -0.00454 1.20505 D35 -0.89021 -0.00002 -0.00437 -0.00126 -0.00563 -0.89584 D36 -0.91066 -0.00002 -0.00483 -0.00042 -0.00525 -0.91591 D37 -2.98259 0.00002 -0.00499 0.00028 -0.00470 -2.98729 D38 1.20080 -0.00002 -0.00431 -0.00148 -0.00579 1.19500 D39 -0.08691 0.00002 0.00142 -0.00311 -0.00169 -0.08860 D40 -3.10385 0.00002 0.00162 -0.00359 -0.00197 -3.10582 D41 1.90757 -0.00008 0.00156 -0.00394 -0.00237 1.90519 D42 -1.10937 -0.00008 0.00177 -0.00442 -0.00265 -1.11202 D43 -2.25925 0.00003 0.00077 -0.00169 -0.00092 -2.26017 D44 1.00700 0.00002 0.00098 -0.00218 -0.00120 1.00580 D45 0.21091 -0.00002 0.00010 -0.00007 0.00003 0.21094 D46 -2.95337 -0.00002 -0.00004 0.00025 0.00021 -2.95316 D47 -1.81709 0.00009 -0.00021 0.00093 0.00073 -1.81636 D48 1.30182 0.00009 -0.00035 0.00125 0.00090 1.30272 D49 2.37311 -0.00007 0.00056 -0.00133 -0.00077 2.37234 D50 -0.79117 -0.00008 0.00042 -0.00101 -0.00059 -0.79176 D51 -3.03739 -0.00002 0.00004 -0.00017 -0.00013 -3.03752 D52 0.04223 -0.00002 0.00047 -0.00123 -0.00075 0.04148 D53 -0.01701 0.00000 -0.00018 0.00033 0.00016 -0.01686 D54 3.06260 0.00000 0.00026 -0.00072 -0.00046 3.06214 D55 -0.01043 0.00001 0.00004 0.00050 0.00054 -0.00988 D56 3.06765 0.00000 -0.00006 0.00038 0.00031 3.06796 D57 -3.02886 0.00002 0.00023 0.00007 0.00030 -3.02856 D58 0.04921 0.00001 0.00012 -0.00005 0.00007 0.04928 D59 -3.13810 0.00001 0.00027 -0.00020 0.00007 -3.13803 D60 -0.03903 -0.00001 0.00007 -0.00038 -0.00031 -0.03933 D61 0.06378 0.00001 -0.00015 0.00083 0.00068 0.06446 D62 -3.12032 -0.00001 -0.00035 0.00065 0.00030 -3.12002 D63 -3.12216 -0.00001 -0.00010 -0.00010 -0.00020 -3.12236 D64 0.06246 -0.00000 -0.00021 0.00044 0.00024 0.06269 D65 0.06239 0.00001 0.00010 0.00008 0.00018 0.06257 D66 -3.03618 0.00002 -0.00001 0.00062 0.00062 -3.03556 D67 -0.02984 -0.00000 -0.00016 0.00022 0.00006 -0.02978 D68 3.06666 -0.00001 -0.00005 -0.00035 -0.00040 3.06626 D69 3.05094 -0.00001 -0.00007 -0.00033 -0.00040 3.05054 D70 -0.02553 -0.00001 0.00005 -0.00023 -0.00018 -0.02571 D71 0.03637 -0.00000 -0.00043 0.00072 0.00029 0.03666 D72 3.11705 0.00000 0.00040 -0.00053 -0.00013 3.11692 D73 -3.08294 0.00000 -0.00029 0.00040 0.00011 -3.08283 D74 -0.00227 0.00000 0.00054 -0.00085 -0.00031 -0.00257 D75 0.00483 -0.00001 -0.00155 0.00185 0.00029 0.00513 D76 3.14026 -0.00001 -0.00100 0.00112 0.00013 3.14038 D77 -3.12767 0.00000 -0.00018 0.00029 0.00011 -3.12756 D78 0.00775 0.00000 0.00038 -0.00043 -0.00006 0.00770 D79 -3.10706 0.00002 0.00008 0.00047 0.00054 -3.10651 D80 0.03246 0.00002 0.00003 0.00051 0.00054 0.03300 D81 0.04101 0.00002 -0.00051 0.00122 0.00072 0.04172 D82 -3.10266 0.00002 -0.00055 0.00127 0.00071 -3.10195 D83 3.14081 -0.00000 -0.00002 0.00005 0.00002 3.14083 D84 0.00311 0.00000 -0.00006 0.00016 0.00010 0.00320 D85 0.00128 0.00000 0.00002 0.00000 0.00003 0.00131 D86 -3.13642 0.00000 -0.00002 0.00012 0.00010 -3.13632 D87 -3.14082 0.00000 0.00004 -0.00005 -0.00001 -3.14083 D88 0.00088 0.00000 0.00007 -0.00012 -0.00005 0.00083 D89 -0.00125 -0.00000 -0.00001 -0.00001 -0.00001 -0.00126 D90 3.14045 -0.00000 0.00002 -0.00007 -0.00005 3.14040 D91 -0.00053 -0.00000 -0.00001 -0.00001 -0.00002 -0.00055 D92 -3.14063 0.00000 -0.00002 0.00004 0.00002 -3.14061 D93 3.13723 -0.00000 0.00003 -0.00012 -0.00009 3.13714 D94 -0.00286 -0.00000 0.00001 -0.00007 -0.00006 -0.00292 D95 -0.00026 -0.00000 -0.00002 0.00001 -0.00001 -0.00027 D96 -3.14078 0.00000 -0.00001 0.00000 -0.00000 -3.14078 D97 3.13984 -0.00000 -0.00000 -0.00004 -0.00004 3.13980 D98 -0.00068 -0.00000 0.00001 -0.00004 -0.00003 -0.00071 D99 0.00030 0.00000 0.00003 -0.00001 0.00002 0.00031 D100 -3.14115 0.00000 -0.00001 0.00004 0.00003 -3.14112 D101 3.14081 0.00000 0.00002 -0.00001 0.00001 3.14083 D102 -0.00063 0.00000 -0.00002 0.00005 0.00003 -0.00061 D103 0.00047 -0.00000 -0.00002 0.00001 -0.00001 0.00046 D104 -3.14123 0.00000 -0.00005 0.00008 0.00003 -3.14120 D105 -3.14127 -0.00000 0.00002 -0.00004 -0.00002 -3.14129 D106 0.00021 0.00000 -0.00001 0.00003 0.00002 0.00023 Item Value Threshold Converged? Maximum Force 0.000635 0.000002 NO RMS Force 0.000088 0.000001 NO Maximum Displacement 0.036379 0.000006 NO RMS Displacement 0.005720 0.000004 NO Predicted change in Energy=-5.163158D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.193890 5.355625 7.778263 2 9 0 0.039275 7.359827 1.077952 3 9 0 2.828928 10.171718 4.825706 4 8 0 2.576374 5.937120 5.054883 5 1 0 1.626009 5.758570 5.057503 6 7 0 4.937548 6.173290 1.641518 7 7 0 4.790182 8.218561 2.628587 8 7 0 4.643037 7.224699 3.547828 9 7 0 1.779876 7.734355 8.789685 10 7 0 0.064220 9.102592 16.075232 11 6 0 4.966903 7.527597 1.512077 12 6 0 4.721497 6.022411 2.936531 13 6 0 4.286230 7.534081 4.910732 14 6 0 2.768706 7.337534 5.159642 15 6 0 1.974770 8.100491 4.051832 16 6 0 1.293958 7.381451 3.067677 17 6 0 0.696886 8.067757 2.018717 18 6 0 0.717697 9.462497 1.943113 19 6 0 1.419860 10.144933 2.910694 20 6 0 2.047492 9.487923 3.933016 21 6 0 2.379614 7.855555 6.486151 22 6 0 2.097500 7.135167 7.630290 23 6 0 1.818267 5.509738 9.422079 24 6 0 1.633413 6.848300 9.790075 25 6 0 1.297582 7.311837 11.139250 26 6 0 1.178568 6.417851 12.213606 27 6 0 0.861459 6.872999 13.482204 28 6 0 0.656472 8.244039 13.700575 29 6 0 0.774197 9.147075 12.632248 30 6 0 1.091571 8.680833 11.368313 31 6 0 0.330919 8.716954 15.004730 32 1 0 5.132898 8.025451 0.566577 33 1 0 4.618599 5.091861 3.475709 34 1 0 1.267628 6.298511 3.069706 35 1 0 0.150499 9.955336 1.155359 36 1 0 2.321966 8.933203 6.598113 37 1 0 1.739906 4.630972 10.047852 38 1 0 1.337604 5.354497 12.064902 39 1 0 0.771819 6.176635 14.308854 40 1 0 0.615770 10.206499 12.803338 41 1 0 1.185067 9.370854 10.536810 42 1 0 4.571366 8.567014 5.102621 43 1 0 4.828979 6.871785 5.590450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318016 0.000000 3 F 5.684682 5.452939 0.000000 4 O 2.810913 4.927164 4.248308 0.000000 5 H 2.808450 4.573682 4.580024 0.966996 0.000000 6 N 6.771696 5.071346 5.529263 4.157160 4.775692 7 N 6.438657 5.070800 3.533931 3.999104 4.686490 8 N 5.233386 5.226200 3.689022 2.863593 3.678465 9 N 2.617773 7.914593 4.770155 4.220569 4.225705 10 N 9.349595 15.098220 11.633506 11.737939 11.619467 11 C 7.188334 4.949558 4.747889 4.560232 5.182767 12 C 5.502342 5.212120 4.936349 3.015998 3.761673 13 C 4.164887 5.723390 3.014645 2.344071 3.201681 14 C 3.334000 4.910242 2.854424 1.417436 1.951748 15 C 4.633421 3.624732 2.370326 2.459311 2.572470 16 C 5.206099 2.352382 3.637635 2.771221 2.589094 17 C 6.539806 1.348575 4.105051 4.158172 3.928083 18 C 7.286598 2.372758 3.642750 5.056290 4.923772 19 C 6.872396 3.608569 2.377701 4.862176 4.887890 20 C 5.646525 4.088168 1.369347 3.761183 3.917933 21 C 2.820230 5.913675 2.885060 2.401590 2.646943 22 C 1.788282 6.871673 4.197776 2.880513 2.955767 23 C 1.693214 8.729954 6.624360 4.453065 4.375889 24 C 2.567021 8.871528 6.092562 4.913396 4.856419 25 C 3.990785 10.139790 7.098224 6.367470 6.285551 26 C 4.672415 11.233347 8.449631 7.309738 7.200324 27 C 6.050846 12.440999 9.470346 8.650812 8.532414 28 C 6.766119 12.668598 9.338031 9.151824 9.045455 29 C 6.320743 11.714782 8.137193 8.424258 8.341722 30 C 5.016032 10.428035 6.931585 7.042159 6.975068 31 C 8.184803 13.995784 10.581537 10.572086 10.458328 32 H 8.232506 5.162320 5.296689 5.571519 6.132327 33 H 4.945782 5.644742 5.552509 2.716420 3.449952 34 H 4.890553 2.569499 4.530223 2.405067 2.090768 35 H 8.318392 2.599044 4.548873 6.102230 5.917491 36 H 3.769379 6.177246 2.220891 3.379762 3.596684 37 H 2.425336 9.528792 7.691335 5.228330 5.117424 38 H 4.371326 11.243668 8.822450 7.142434 7.024962 39 H 6.733866 13.303884 10.493926 9.431318 9.300103 40 H 7.160504 12.079758 8.279003 9.061463 8.989028 41 H 4.974873 9.737919 5.996697 6.616478 6.577677 42 H 4.808790 6.180218 2.384921 3.301304 4.069953 43 H 3.745525 6.598643 3.933776 2.496930 3.432536 6 7 8 9 10 6 N 0.000000 7 N 2.275776 0.000000 8 N 2.196865 1.361771 0.000000 9 N 7.968946 6.874266 5.994539 0.000000 10 N 15.513292 14.280353 13.469517 7.608860 0.000000 11 C 1.360795 1.324861 2.083488 7.947545 15.446760 12 C 1.321552 2.218698 1.351050 6.770768 14.275966 13 C 3.600518 2.435297 1.442406 4.622574 12.038756 14 C 4.293778 3.356905 2.474629 3.783181 11.383311 15 C 4.278057 3.156915 2.853188 4.755974 12.215422 16 C 4.095038 3.621759 3.386953 5.753436 13.178431 17 C 4.659882 4.141227 4.315210 6.865131 14.108748 18 C 5.358823 4.313048 4.794908 7.140745 14.151796 19 C 5.455170 3.892244 4.395745 6.364199 13.275138 20 C 4.958848 3.291681 3.465170 5.170479 12.309153 21 C 5.730926 4.563268 3.762287 2.383410 9.943169 22 C 6.697497 5.782847 4.811888 1.343170 8.906291 23 C 8.408766 7.894400 6.739973 2.313075 7.762069 24 C 8.818839 7.945421 6.940111 1.344368 6.859111 25 C 10.234869 9.244014 8.296345 2.435485 5.393691 26 C 11.223135 10.399947 9.367456 3.717256 4.833401 27 C 12.542166 11.620947 10.635593 4.858515 3.511477 28 C 12.962888 11.818508 10.954908 5.063463 2.593621 29 C 12.123243 10.819589 10.059331 4.215740 3.515705 30 C 10.755922 9.501381 8.711672 2.831768 4.836156 31 C 14.361987 13.164435 12.332144 6.456916 1.168683 32 H 2.150386 2.099197 3.125544 8.885212 16.351455 33 H 2.153014 3.243965 2.134196 6.578713 13.984860 34 H 3.940014 4.036034 3.532677 5.919645 13.358696 35 H 6.120135 5.168505 5.776087 8.116067 14.944471 36 H 6.247097 4.728630 4.196498 2.556185 9.743813 37 H 9.125245 8.787518 7.576667 3.348965 7.689773 38 H 11.057890 10.448311 9.325453 4.072637 5.634933 39 H 13.334718 12.519798 11.484095 5.822706 3.490274 40 H 12.630549 11.176009 10.524945 4.855518 3.496871 41 H 10.170140 8.767247 8.087608 2.466652 5.657064 42 H 4.224126 2.508016 2.055317 4.698954 11.874316 43 H 4.011701 3.253912 2.081208 4.502906 11.730732 11 12 13 14 15 11 C 0.000000 12 C 2.086834 0.000000 13 C 3.466153 2.524297 0.000000 14 C 4.262971 3.238080 1.550311 0.000000 15 C 3.966286 3.620335 2.530094 1.561948 0.000000 16 C 3.991463 3.689474 3.517647 2.559908 1.396096 17 C 4.333763 4.606878 4.640254 3.832894 2.401587 18 C 4.688857 5.371358 5.025930 4.366711 2.807488 19 C 4.624726 5.281729 4.362657 3.841698 2.406214 20 C 4.269284 4.489216 3.128158 2.578552 1.394408 21 C 5.616319 4.630835 2.494087 1.476267 2.479879 22 C 6.769048 5.491354 3.513640 2.568185 3.708406 23 C 8.749503 7.124178 5.526396 4.734189 5.964566 24 C 8.949796 7.562368 5.596044 4.792614 5.883191 25 C 10.304996 8.981671 6.912007 6.157969 7.163243 26 C 11.406390 9.938452 8.014704 7.289222 8.371366 27 C 12.671508 11.262088 9.253984 8.550931 9.574869 28 C 12.948073 11.718562 9.536273 8.844819 9.739443 29 C 11.994153 10.924817 8.634693 7.943069 8.726984 30 C 10.653335 9.557119 7.295289 6.569995 7.392411 31 C 14.316375 13.121706 10.905616 10.235788 11.092711 32 H 1.081380 3.130192 4.453086 5.211418 4.703871 33 H 3.148011 1.080381 2.852052 3.361664 4.046431 34 H 4.197796 3.467446 3.745393 2.775002 2.170657 35 H 5.405452 6.287646 6.088478 5.453639 3.893324 36 H 5.902473 5.257152 2.943319 2.194296 2.701389 37 H 9.574100 7.835615 6.426648 5.681417 6.931448 38 H 11.369093 9.758278 8.039099 7.325510 8.494454 39 H 13.534450 12.039663 10.125139 9.436277 10.504990 40 H 12.393605 11.476823 9.105345 8.443470 9.103351 41 H 9.957193 9.026774 6.681594 5.962905 6.655253 42 H 3.758836 3.345069 1.088611 2.182762 2.839738 43 H 4.133067 2.788597 1.093266 2.155747 3.467503 16 17 18 19 20 16 C 0.000000 17 C 1.388463 0.000000 18 C 2.434640 1.396942 0.000000 19 C 2.770799 2.373389 1.376577 0.000000 20 C 2.398718 2.739626 2.393473 1.367745 0.000000 21 C 3.617926 4.778554 5.097394 4.352732 3.048513 22 C 4.639372 5.858430 6.297960 5.638482 4.382670 23 C 6.645046 7.912694 8.530562 8.002619 6.782943 24 C 6.752045 7.922005 8.321500 7.631466 6.437717 25 C 8.071874 9.171498 9.462058 8.703478 7.564888 26 C 9.197274 10.338760 10.722187 10.024647 8.874037 27 C 10.435897 11.526755 11.826952 11.080352 9.971534 28 C 10.686859 11.683258 11.820588 10.982609 9.944214 29 C 9.740051 10.668550 10.693937 9.793938 8.798528 30 C 8.404160 9.377985 9.464945 8.589686 7.539816 31 C 12.050072 13.007380 13.088593 12.226636 11.230488 32 H 4.626845 4.667837 4.842927 4.875831 4.794941 33 H 4.057334 5.134065 6.055439 6.007055 5.113226 34 H 1.083262 2.135546 3.403298 3.852716 3.394973 35 H 3.404312 2.146364 1.088651 2.174494 3.395944 36 H 3.991079 4.935661 4.952056 3.984865 2.736018 37 H 7.515772 8.795816 9.490802 9.024700 7.815100 38 H 9.222825 10.425840 10.941232 10.332210 9.149684 39 H 11.317608 12.435008 12.794974 12.086580 10.965855 40 H 10.159917 10.994947 10.886157 9.925461 9.013811 41 H 7.730299 8.631008 8.606885 7.668897 6.660899 42 H 4.035834 4.977079 5.063116 4.150465 2.930186 43 H 4.372702 5.591228 6.075977 5.432926 4.162684 21 22 23 24 25 21 C 0.000000 22 C 1.381160 0.000000 23 C 3.799690 2.435261 0.000000 24 C 3.533736 2.227630 1.400478 0.000000 25 C 4.808093 3.603315 2.543098 1.465580 0.000000 26 C 6.026047 4.729245 3.004414 2.503133 1.402717 27 C 7.225993 5.986771 4.388459 3.772048 2.423266 28 C 7.427520 6.336759 5.208809 4.265503 2.800073 29 C 6.482276 5.551440 4.962407 3.755073 2.423030 30 C 5.116214 4.168189 3.791010 2.478428 1.403232 31 C 8.803712 7.746304 6.607906 5.690429 4.225012 32 H 6.530757 7.739657 9.784452 9.935038 11.269441 33 H 4.659809 5.271773 6.586031 7.201919 8.642183 34 H 3.915737 4.710372 6.424797 6.752734 8.132974 35 H 6.147794 7.325906 9.533281 9.295752 10.391437 36 H 1.084981 2.085356 4.466387 3.874215 4.929515 37 H 4.846945 3.499066 1.081647 2.234800 2.928111 38 H 6.201898 4.838802 2.690659 2.737479 2.165551 39 H 8.160788 6.876004 5.041862 4.648962 3.407565 40 H 6.967419 6.195888 5.910877 4.625241 3.407804 41 H 4.486748 3.778715 4.068388 2.668690 2.148289 42 H 2.687769 3.815666 5.965250 5.792906 6.980975 43 H 2.787378 3.419254 5.059738 5.277219 6.591934 26 27 28 29 30 26 C 0.000000 27 C 1.384579 0.000000 28 C 2.412183 1.403373 0.000000 29 C 2.790599 2.429293 1.403801 0.000000 30 C 2.417266 2.791012 2.412373 1.384066 0.000000 31 C 3.714130 2.449434 1.424940 2.451565 3.715295 32 H 12.404611 13.652353 13.877610 12.877761 11.551595 33 H 9.483823 10.835982 11.409758 10.726901 9.360228 34 H 9.145112 10.436241 10.824692 9.989995 8.635586 35 H 11.655708 12.726247 12.671503 11.522207 10.335105 36 H 6.258443 7.332682 7.327604 6.233146 4.932786 37 H 2.863307 4.194416 5.250758 5.292153 4.308750 38 H 1.085415 2.131034 3.389516 3.875946 3.407386 39 H 2.147952 1.084577 2.158116 3.410942 3.875568 40 H 3.875356 3.410784 2.158227 1.084781 2.147868 41 H 3.395867 3.875481 3.399784 2.147033 1.084559 42 H 8.166766 9.319362 9.452805 8.452824 7.168042 43 H 7.576130 8.832950 9.223179 8.438313 7.115096 31 32 33 34 35 31 C 0.000000 32 H 15.231462 0.000000 33 H 12.823566 4.163352 0.000000 34 H 12.213562 4.918159 3.584669 0.000000 35 H 13.905797 5.375445 7.000095 4.276104 0.000000 36 H 8.641889 6.716009 5.457091 4.528011 5.948411 37 H 6.576559 10.626827 7.189740 7.190149 10.485775 38 H 4.578441 12.399585 9.198269 9.044866 11.899372 39 H 2.670553 14.535725 11.546926 11.250739 13.699600 40 H 2.673203 13.224966 11.366039 10.509086 11.659973 41 H 4.595592 10.807452 8.941928 8.074884 9.456403 42 H 10.772912 4.602641 3.837416 4.493721 6.087066 43 H 10.595559 5.163585 2.772097 4.400684 7.146082 36 37 38 39 40 36 H 0.000000 37 H 5.545149 0.000000 38 H 6.607714 2.180327 0.000000 39 H 8.334095 4.634912 2.455880 0.000000 40 H 6.560275 6.320038 4.960671 4.304734 0.000000 41 H 4.122792 4.797229 4.299936 4.960053 2.481844 42 H 2.725874 6.925669 8.321708 10.242323 8.811112 43 H 3.398521 5.867883 7.510685 9.641284 8.994288 41 42 43 41 H 0.000000 42 H 6.453184 0.000000 43 H 6.632490 1.782735 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): 0.3452229 0.0570147 0.0542849 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 2809.5013043618 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14576.chk" B after Tr= -0.002040 0.002264 -0.001982 Rot= 1.000000 -0.000064 -0.000000 0.000066 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= 36897147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1464. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3390 690. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3390 690. Error on total polarization charges = 0.00791 SCF Done: E(RM06L) = -1754.61121611 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000063451 -0.000031199 0.000048480 2 9 0.000018939 0.000002036 0.000029230 3 9 0.000016623 -0.000013018 -0.000036953 4 8 -0.000165048 -0.000159051 0.000034875 5 1 0.000159126 0.000007859 -0.000030384 6 7 -0.000021024 -0.000135117 -0.000005669 7 7 -0.000066329 0.000173457 0.000026483 8 7 -0.000034381 0.000032685 -0.000100456 9 7 -0.000007683 0.000016500 -0.000079154 10 7 -0.000017861 0.000064234 0.000008574 11 6 0.000038612 -0.000023551 0.000157153 12 6 0.000004343 -0.000067804 -0.000077008 13 6 0.000022867 -0.000008295 0.000043193 14 6 0.000067523 0.000144769 -0.000059847 15 6 -0.000008885 -0.000099816 0.000027037 16 6 0.000038829 -0.000016160 -0.000015645 17 6 -0.000033864 -0.000087966 -0.000073175 18 6 -0.000030398 0.000107557 -0.000021430 19 6 0.000037799 -0.000026718 0.000033600 20 6 0.000002182 0.000098997 -0.000040131 21 6 0.000016897 0.000057816 0.000006315 22 6 0.000042803 0.000031216 0.000032398 23 6 0.000030713 -0.000035727 0.000040915 24 6 -0.000013972 -0.000055004 0.000012050 25 6 -0.000011992 0.000002770 0.000008739 26 6 0.000018393 -0.000087132 0.000008936 27 6 -0.000012675 -0.000075245 0.000084765 28 6 -0.000014107 0.000071312 -0.000005476 29 6 -0.000004856 0.000087277 -0.000027371 30 6 -0.000015839 0.000075957 -0.000020157 31 6 0.000030504 -0.000138814 -0.000031877 32 1 -0.000017868 -0.000035450 0.000083825 33 1 0.000018029 0.000073206 -0.000040374 34 1 -0.000000890 0.000061940 0.000006488 35 1 0.000019876 -0.000037335 0.000038784 36 1 0.000002103 -0.000061340 -0.000000255 37 1 0.000000621 0.000058127 -0.000037724 38 1 -0.000007078 0.000080626 0.000020512 39 1 0.000004435 0.000039145 -0.000056782 40 1 0.000007738 -0.000059354 -0.000021583 41 1 -0.000008499 -0.000034937 0.000052113 42 1 -0.000009153 -0.000053973 0.000002725 43 1 -0.000033102 0.000055521 -0.000025739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173457 RMS 0.000057601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160777 RMS 0.000041371 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= -4.12D-06 DEPred=-5.16D-06 R= 7.97D-01 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 5.7726D-01 5.9398D-02 Trust test= 7.97D-01 RLast= 1.98D-02 DXMaxT set to 3.43D-01 ITU= 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00528 0.00916 0.01040 0.01135 0.01185 Eigenvalues --- 0.01341 0.01485 0.01567 0.01663 0.01678 Eigenvalues --- 0.01758 0.01800 0.01827 0.02003 0.02044 Eigenvalues --- 0.02048 0.02075 0.02115 0.02122 0.02131 Eigenvalues --- 0.02167 0.02172 0.02175 0.02180 0.02201 Eigenvalues --- 0.02209 0.02213 0.02244 0.02264 0.02294 Eigenvalues --- 0.02323 0.02433 0.02450 0.02477 0.02536 Eigenvalues --- 0.03529 0.05085 0.05487 0.06965 0.07081 Eigenvalues --- 0.07653 0.08351 0.09304 0.12539 0.13439 Eigenvalues --- 0.15738 0.15983 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16009 0.16014 0.16085 Eigenvalues --- 0.16342 0.17280 0.20100 0.22045 0.22438 Eigenvalues --- 0.22509 0.22958 0.23475 0.23532 0.23654 Eigenvalues --- 0.23761 0.23952 0.24620 0.24910 0.24984 Eigenvalues --- 0.24998 0.25024 0.25156 0.25492 0.26075 Eigenvalues --- 0.26385 0.26467 0.28169 0.30665 0.32867 Eigenvalues --- 0.34196 0.34407 0.34832 0.34884 0.34948 Eigenvalues --- 0.35046 0.35140 0.35173 0.35295 0.35429 Eigenvalues --- 0.35598 0.35673 0.36195 0.36389 0.36978 Eigenvalues --- 0.39439 0.40997 0.41416 0.41727 0.42279 Eigenvalues --- 0.43454 0.43910 0.44174 0.45168 0.45228 Eigenvalues --- 0.46204 0.46233 0.46680 0.46770 0.48184 Eigenvalues --- 0.48856 0.49339 0.50716 0.50927 0.51335 Eigenvalues --- 0.53080 0.53721 0.54015 0.55023 0.55891 Eigenvalues --- 0.58638 0.63258 1.22431 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-2.07901018D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84185 0.25283 0.02905 -0.11160 -0.01213 Iteration 1 RMS(Cart)= 0.00290702 RMS(Int)= 0.00000220 Iteration 2 RMS(Cart)= 0.00000449 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37936 0.00004 -0.00003 0.00029 0.00026 3.37962 R2 3.19971 -0.00002 0.00005 0.00008 0.00013 3.19984 R3 2.54844 -0.00003 0.00000 -0.00018 -0.00018 2.54826 R4 2.58769 -0.00002 0.00023 -0.00041 -0.00018 2.58751 R5 1.82736 -0.00016 0.00017 -0.00035 -0.00018 1.82717 R6 2.67857 0.00015 -0.00009 0.00055 0.00046 2.67903 R7 2.57153 0.00006 -0.00006 0.00014 0.00008 2.57161 R8 2.49737 -0.00013 0.00007 -0.00032 -0.00024 2.49713 R9 2.57337 -0.00006 0.00008 -0.00012 -0.00005 2.57333 R10 2.50362 -0.00003 0.00003 -0.00009 -0.00006 2.50356 R11 2.55311 0.00005 -0.00002 0.00016 0.00014 2.55325 R12 2.72575 -0.00006 -0.00000 -0.00018 -0.00018 2.72557 R13 2.53822 -0.00002 0.00006 -0.00017 -0.00011 2.53812 R14 2.54049 0.00006 -0.00012 0.00024 0.00013 2.54061 R15 2.20849 0.00003 -0.00002 0.00003 0.00002 2.20851 R16 2.04351 -0.00009 0.00013 -0.00034 -0.00020 2.04331 R17 2.04162 -0.00009 0.00011 -0.00029 -0.00018 2.04145 R18 2.92966 -0.00012 0.00003 -0.00034 -0.00031 2.92935 R19 2.05718 -0.00005 0.00011 -0.00024 -0.00013 2.05705 R20 2.06597 -0.00007 0.00012 -0.00028 -0.00015 2.06582 R21 2.95165 0.00001 -0.00035 0.00040 0.00005 2.95171 R22 2.78974 0.00004 0.00006 0.00005 0.00011 2.78985 R23 2.63824 -0.00001 0.00004 -0.00010 -0.00006 2.63818 R24 2.63505 0.00007 -0.00019 0.00042 0.00023 2.63528 R25 2.62381 0.00001 0.00001 0.00003 0.00004 2.62386 R26 2.04707 -0.00006 0.00009 -0.00022 -0.00012 2.04694 R27 2.63984 0.00007 -0.00007 0.00030 0.00022 2.64006 R28 2.60135 0.00001 0.00004 -0.00021 -0.00017 2.60118 R29 2.05725 -0.00005 0.00009 -0.00022 -0.00013 2.05712 R30 2.58466 -0.00004 0.00001 -0.00021 -0.00020 2.58447 R31 2.61001 0.00005 -0.00007 0.00015 0.00008 2.61010 R32 2.05032 -0.00006 0.00011 -0.00024 -0.00013 2.05018 R33 2.64652 -0.00003 0.00005 -0.00021 -0.00016 2.64636 R34 2.04402 -0.00007 0.00010 -0.00025 -0.00015 2.04386 R35 2.76954 0.00003 -0.00002 0.00010 0.00008 2.76962 R36 2.65075 0.00003 -0.00003 0.00008 0.00004 2.65079 R37 2.65172 0.00003 -0.00002 0.00013 0.00010 2.65183 R38 2.61648 -0.00002 0.00001 -0.00008 -0.00008 2.61640 R39 2.05114 -0.00008 0.00013 -0.00029 -0.00016 2.05098 R40 2.65199 0.00001 -0.00002 0.00008 0.00006 2.65205 R41 2.04955 -0.00007 0.00011 -0.00024 -0.00014 2.04942 R42 2.65280 0.00003 -0.00002 0.00007 0.00005 2.65285 R43 2.69275 -0.00005 0.00005 -0.00017 -0.00012 2.69263 R44 2.61551 -0.00003 0.00002 -0.00012 -0.00010 2.61540 R45 2.04994 -0.00006 0.00010 -0.00023 -0.00012 2.04981 R46 2.04952 -0.00006 0.00010 -0.00024 -0.00015 2.04937 A1 1.54860 0.00002 -0.00002 -0.00000 -0.00003 1.54857 A2 1.89187 0.00004 -0.00014 0.00026 0.00012 1.89199 A3 1.78274 -0.00011 0.00027 -0.00060 -0.00033 1.78242 A4 1.77487 -0.00016 0.00035 -0.00086 -0.00051 1.77435 A5 1.91534 0.00009 -0.00020 0.00045 0.00025 1.91560 A6 2.10367 -0.00011 0.00007 -0.00045 -0.00038 2.10330 A7 2.25591 0.00001 0.00014 -0.00006 0.00008 2.25600 A8 1.95418 0.00001 -0.00000 0.00003 0.00003 1.95421 A9 2.02196 0.00016 -0.00038 0.00092 0.00054 2.02250 A10 2.14680 -0.00007 0.00017 -0.00039 -0.00021 2.14658 A11 2.11438 -0.00009 0.00021 -0.00053 -0.00032 2.11406 A12 1.92973 0.00001 -0.00004 0.00008 0.00004 1.92976 A13 2.21798 -0.00001 0.00001 -0.00006 -0.00005 2.21793 A14 2.13547 -0.00001 0.00003 -0.00001 0.00002 2.13549 A15 1.94620 -0.00011 0.00001 -0.00036 -0.00035 1.94585 A16 1.88103 0.00002 -0.00022 0.00028 0.00006 1.88109 A17 1.91210 0.00007 0.00018 0.00009 0.00027 1.91237 A18 1.92664 0.00002 -0.00024 0.00026 0.00003 1.92667 A19 1.88528 0.00004 0.00017 -0.00011 0.00005 1.88533 A20 1.91260 -0.00002 0.00010 -0.00016 -0.00006 1.91255 A21 1.81957 0.00002 0.00027 -0.00048 -0.00020 1.81936 A22 1.94036 0.00001 0.00017 -0.00006 0.00011 1.94047 A23 1.95771 -0.00001 0.00003 0.00007 0.00010 1.95781 A24 1.89837 -0.00006 -0.00023 0.00017 -0.00006 1.89831 A25 1.93668 -0.00001 -0.00003 0.00016 0.00013 1.93681 A26 1.90914 0.00004 -0.00020 0.00012 -0.00008 1.90906 A27 2.09009 0.00003 0.00029 -0.00018 0.00011 2.09021 A28 2.11758 -0.00000 -0.00034 0.00021 -0.00014 2.11745 A29 2.06897 -0.00003 0.00003 -0.00006 -0.00002 2.06895 A30 2.08024 0.00003 -0.00015 0.00031 0.00016 2.08039 A31 2.12400 -0.00002 0.00013 -0.00021 -0.00008 2.12392 A32 2.07728 -0.00001 -0.00000 -0.00006 -0.00007 2.07721 A33 2.06831 -0.00001 0.00000 0.00001 0.00001 2.06832 A34 2.08705 0.00003 -0.00009 0.00021 0.00012 2.08717 A35 2.12703 -0.00003 0.00009 -0.00023 -0.00014 2.12689 A36 2.05389 -0.00000 0.00008 -0.00025 -0.00017 2.05372 A37 2.07532 -0.00001 -0.00002 0.00006 0.00005 2.07537 A38 2.15309 0.00001 -0.00006 0.00019 0.00013 2.15322 A39 2.11917 0.00001 -0.00023 0.00064 0.00042 2.11959 A40 2.06130 -0.00000 -0.00032 0.00044 0.00012 2.06143 A41 2.10513 -0.00001 0.00014 0.00000 0.00014 2.10526 A42 2.11497 0.00001 0.00019 -0.00046 -0.00027 2.11471 A43 2.23340 0.00009 -0.00008 0.00041 0.00033 2.23373 A44 2.04346 -0.00004 -0.00005 -0.00006 -0.00011 2.04334 A45 2.00614 -0.00005 0.00013 -0.00035 -0.00022 2.00592 A46 1.96627 -0.00003 0.00002 -0.00008 -0.00006 1.96620 A47 2.18532 0.00008 -0.00001 0.00021 0.00020 2.18551 A48 2.13019 -0.00005 -0.00000 -0.00012 -0.00012 2.13007 A49 1.95128 0.00000 -0.00001 -0.00000 -0.00001 1.95127 A50 2.09877 0.00000 0.00006 -0.00001 0.00005 2.09882 A51 2.23310 -0.00000 -0.00006 0.00001 -0.00004 2.23305 A52 2.00428 -0.00000 0.00001 0.00004 0.00005 2.00433 A53 2.09617 0.00003 -0.00004 0.00007 0.00004 2.09621 A54 2.18271 -0.00003 0.00002 -0.00011 -0.00009 2.18263 A55 2.12110 -0.00003 0.00007 -0.00015 -0.00008 2.12101 A56 2.08573 0.00002 -0.00004 0.00012 0.00008 2.08581 A57 2.07635 0.00001 -0.00002 0.00003 0.00001 2.07636 A58 2.10793 0.00000 0.00001 0.00000 0.00001 2.10795 A59 2.10251 0.00001 -0.00003 0.00004 0.00001 2.10251 A60 2.07274 -0.00001 0.00002 -0.00004 -0.00002 2.07272 A61 2.09114 -0.00002 0.00004 -0.00009 -0.00005 2.09109 A62 2.10158 0.00000 0.00002 -0.00004 -0.00002 2.10156 A63 2.09047 0.00002 -0.00006 0.00013 0.00006 2.09053 A64 2.09185 0.00003 -0.00008 0.00014 0.00006 2.09191 A65 2.09442 -0.00005 0.00002 -0.00009 -0.00007 2.09435 A66 2.09692 0.00002 0.00005 -0.00004 0.00001 2.09693 A67 2.09151 -0.00001 0.00005 -0.00008 -0.00003 2.09148 A68 2.08975 0.00002 -0.00007 0.00012 0.00006 2.08980 A69 2.10193 -0.00000 0.00001 -0.00004 -0.00002 2.10190 A70 2.10759 -0.00000 -0.00001 0.00000 -0.00001 2.10758 A71 2.07475 0.00001 -0.00005 0.00005 -0.00001 2.07475 A72 2.10085 -0.00000 0.00006 -0.00005 0.00001 2.10086 A73 3.13953 0.00012 0.00099 0.00060 0.00159 3.14112 A74 3.14183 -0.00001 -0.00010 -0.00014 -0.00024 3.14159 D1 -0.01342 -0.00003 0.00006 -0.00145 -0.00139 -0.01481 D2 3.07184 -0.00002 0.00008 -0.00133 -0.00125 3.07059 D3 0.00456 0.00003 0.00001 0.00123 0.00124 0.00580 D4 3.13802 0.00001 -0.00007 0.00043 0.00035 3.13838 D5 -2.98310 0.00004 0.00039 0.00075 0.00114 -2.98196 D6 -0.94060 -0.00002 0.00035 0.00065 0.00101 -0.93959 D7 1.20326 0.00003 0.00024 0.00081 0.00105 1.20431 D8 0.00397 -0.00002 -0.00001 -0.00054 -0.00055 0.00341 D9 3.13506 0.00001 -0.00009 0.00031 0.00022 3.13528 D10 -0.01259 0.00001 0.00001 0.00012 0.00013 -0.01246 D11 3.13253 0.00001 -0.00019 0.00057 0.00039 3.13292 D12 -0.01353 -0.00002 -0.00000 -0.00058 -0.00058 -0.01412 D13 -3.02966 -0.00002 -0.00015 -0.00014 -0.00029 -3.02994 D14 0.00593 0.00002 0.00001 0.00070 0.00071 0.00664 D15 -3.12537 -0.00000 0.00008 -0.00013 -0.00005 -3.12542 D16 0.01739 0.00001 -0.00001 0.00031 0.00030 0.01769 D17 -3.12753 0.00001 0.00017 -0.00012 0.00006 -3.12747 D18 3.01933 -0.00000 0.00014 -0.00021 -0.00007 3.01926 D19 -0.12560 -0.00001 0.00033 -0.00064 -0.00031 -0.12591 D20 1.72163 -0.00003 -0.00031 -0.00028 -0.00059 1.72104 D21 -0.39552 0.00001 0.00012 -0.00057 -0.00045 -0.39597 D22 -2.47544 -0.00001 0.00002 -0.00059 -0.00057 -2.47601 D23 -1.26726 -0.00003 -0.00046 0.00022 -0.00023 -1.26749 D24 2.89878 0.00001 -0.00003 -0.00006 -0.00009 2.89869 D25 0.81886 -0.00001 -0.00013 -0.00009 -0.00022 0.81864 D26 0.01876 0.00003 -0.00011 0.00125 0.00114 0.01990 D27 -3.06854 0.00001 -0.00013 0.00113 0.00100 -3.06754 D28 -0.01559 -0.00001 0.00012 -0.00031 -0.00019 -0.01578 D29 3.13200 -0.00001 0.00014 -0.00061 -0.00047 3.13152 D30 1.18603 0.00004 0.00282 0.00000 0.00282 1.18885 D31 -0.88535 0.00004 0.00258 0.00025 0.00283 -0.88252 D32 -2.98624 0.00004 0.00300 -0.00011 0.00289 -2.98335 D33 -3.00676 -0.00000 0.00239 0.00029 0.00269 -3.00407 D34 1.20505 0.00000 0.00216 0.00054 0.00270 1.20774 D35 -0.89584 0.00000 0.00257 0.00018 0.00276 -0.89309 D36 -0.91591 0.00001 0.00248 0.00019 0.00267 -0.91324 D37 -2.98729 0.00001 0.00225 0.00043 0.00268 -2.98461 D38 1.19500 0.00001 0.00267 0.00007 0.00274 1.19774 D39 -0.08860 0.00002 0.00012 -0.00003 0.00009 -0.08851 D40 -3.10582 0.00004 0.00027 0.00025 0.00053 -3.10529 D41 1.90519 0.00002 0.00040 -0.00054 -0.00013 1.90506 D42 -1.11202 0.00004 0.00056 -0.00026 0.00030 -1.11172 D43 -2.26017 -0.00000 0.00010 -0.00016 -0.00006 -2.26023 D44 1.00580 0.00001 0.00026 0.00012 0.00038 1.00618 D45 0.21094 -0.00000 -0.00014 0.00014 -0.00001 0.21093 D46 -2.95316 -0.00001 0.00009 -0.00016 -0.00007 -2.95322 D47 -1.81636 -0.00002 -0.00048 0.00058 0.00010 -1.81627 D48 1.30272 -0.00003 -0.00025 0.00029 0.00004 1.30276 D49 2.37234 0.00004 -0.00005 0.00019 0.00015 2.37248 D50 -0.79176 0.00003 0.00019 -0.00010 0.00009 -0.79168 D51 -3.03752 -0.00001 0.00030 -0.00041 -0.00011 -3.03763 D52 0.04148 0.00001 -0.00016 0.00013 -0.00003 0.04144 D53 -0.01686 -0.00002 0.00012 -0.00067 -0.00055 -0.01740 D54 3.06214 -0.00001 -0.00034 -0.00012 -0.00047 3.06168 D55 -0.00988 0.00002 -0.00032 0.00066 0.00034 -0.00955 D56 3.06796 0.00000 -0.00027 0.00045 0.00018 3.06814 D57 -3.02856 0.00004 -0.00018 0.00094 0.00076 -3.02780 D58 0.04928 0.00002 -0.00013 0.00073 0.00060 0.04988 D59 -3.13803 0.00001 -0.00020 0.00051 0.00032 -3.13772 D60 -0.03933 0.00001 0.00004 -0.00002 0.00002 -0.03931 D61 0.06446 -0.00000 0.00025 -0.00001 0.00024 0.06470 D62 -3.12002 -0.00001 0.00049 -0.00054 -0.00006 -3.12008 D63 -3.12236 0.00001 0.00006 0.00009 0.00016 -3.12220 D64 0.06269 -0.00000 0.00002 0.00011 0.00012 0.06282 D65 0.06257 0.00001 -0.00018 0.00064 0.00046 0.06303 D66 -3.03556 0.00001 -0.00022 0.00065 0.00043 -3.03513 D67 -0.02978 -0.00002 0.00017 -0.00058 -0.00042 -0.03020 D68 3.06626 -0.00001 0.00021 -0.00060 -0.00039 3.06587 D69 3.05054 -0.00002 0.00002 -0.00030 -0.00028 3.05026 D70 -0.02571 0.00000 -0.00001 -0.00010 -0.00011 -0.02583 D71 0.03666 -0.00001 0.00004 -0.00022 -0.00018 0.03648 D72 3.11692 0.00000 0.00007 -0.00009 -0.00003 3.11689 D73 -3.08283 -0.00001 -0.00019 0.00007 -0.00013 -3.08296 D74 -0.00257 0.00001 -0.00016 0.00019 0.00003 -0.00254 D75 0.00513 -0.00002 -0.00007 -0.00083 -0.00090 0.00422 D76 3.14038 -0.00001 -0.00010 -0.00050 -0.00060 3.13978 D77 -3.12756 0.00000 0.00001 0.00005 0.00007 -3.12749 D78 0.00770 0.00001 -0.00001 0.00038 0.00036 0.00806 D79 -3.10651 0.00002 0.00024 0.00125 0.00149 -3.10502 D80 0.03300 0.00002 0.00027 0.00111 0.00137 0.03437 D81 0.04172 0.00002 0.00027 0.00091 0.00118 0.04290 D82 -3.10195 0.00001 0.00029 0.00077 0.00106 -3.10089 D83 3.14083 -0.00000 0.00004 -0.00007 -0.00004 3.14079 D84 0.00320 0.00000 0.00006 0.00003 0.00010 0.00330 D85 0.00131 0.00000 0.00001 0.00007 0.00008 0.00139 D86 -3.13632 0.00001 0.00004 0.00018 0.00021 -3.13611 D87 -3.14083 0.00000 -0.00004 0.00009 0.00005 -3.14078 D88 0.00083 0.00000 -0.00004 0.00008 0.00004 0.00088 D89 -0.00126 -0.00000 -0.00001 -0.00005 -0.00006 -0.00133 D90 3.14040 -0.00000 -0.00001 -0.00006 -0.00007 3.14033 D91 -0.00055 -0.00000 -0.00000 -0.00004 -0.00005 -0.00060 D92 -3.14061 0.00000 0.00001 0.00001 0.00002 -3.14060 D93 3.13714 -0.00000 -0.00003 -0.00015 -0.00018 3.13697 D94 -0.00292 -0.00000 -0.00002 -0.00010 -0.00011 -0.00304 D95 -0.00027 -0.00000 -0.00000 -0.00000 -0.00001 -0.00028 D96 -3.14078 0.00000 -0.00001 0.00005 0.00004 -3.14074 D97 3.13980 -0.00000 -0.00002 -0.00005 -0.00007 3.13974 D98 -0.00071 -0.00000 -0.00002 -0.00000 -0.00002 -0.00073 D99 0.00031 0.00000 0.00000 0.00002 0.00002 0.00034 D100 -3.14112 0.00000 -0.00000 0.00003 0.00002 -3.14109 D101 3.14083 -0.00000 0.00000 -0.00003 -0.00003 3.14080 D102 -0.00061 -0.00000 0.00000 -0.00003 -0.00002 -0.00063 D103 0.00046 0.00000 0.00001 0.00001 0.00001 0.00047 D104 -3.14120 0.00000 0.00000 0.00002 0.00002 -3.14118 D105 -3.14129 0.00000 0.00001 0.00000 0.00001 -3.14128 D106 0.00023 0.00000 0.00001 0.00001 0.00002 0.00025 Item Value Threshold Converged? Maximum Force 0.000161 0.000002 NO RMS Force 0.000041 0.000001 NO Maximum Displacement 0.016115 0.000006 NO RMS Displacement 0.002907 0.000004 NO Predicted change in Energy=-1.039539D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191444 5.353721 7.779281 2 9 0 0.040710 7.359907 1.077241 3 9 0 2.831720 10.169454 4.825704 4 8 0 2.575949 5.934720 5.054800 5 1 0 1.625621 5.756487 5.056002 6 7 0 4.935009 6.178813 1.638353 7 7 0 4.789381 8.221721 2.631460 8 7 0 4.642272 7.225133 3.547714 9 7 0 1.778547 7.733162 8.789542 10 7 0 0.065222 9.106584 16.074459 11 6 0 4.965521 7.533537 1.513182 12 6 0 4.719465 6.024471 2.932911 13 6 0 4.286322 7.531014 4.911532 14 6 0 2.768769 7.335289 5.159887 15 6 0 1.975689 8.098867 4.051851 16 6 0 1.294932 7.380507 3.067204 17 6 0 0.698517 8.067283 2.018148 18 6 0 0.720031 9.462156 1.943004 19 6 0 1.422634 10.143661 2.910794 20 6 0 2.049676 9.486364 3.933154 21 6 0 2.379306 7.853394 6.486319 22 6 0 2.096331 7.133406 7.630551 23 6 0 1.817381 5.508949 9.423417 24 6 0 1.632371 6.847643 9.790537 25 6 0 1.296984 7.311930 11.139611 26 6 0 1.180053 6.418627 12.214792 27 6 0 0.863401 6.874331 13.483262 28 6 0 0.656828 8.245316 13.700682 29 6 0 0.772519 9.147712 12.631556 30 6 0 1.089430 8.680899 11.367775 31 6 0 0.331796 8.718769 15.004704 32 1 0 5.131307 8.033979 0.569137 33 1 0 4.616287 5.092535 3.469447 34 1 0 1.268076 6.297645 3.068962 35 1 0 0.153092 9.955558 1.155513 36 1 0 2.322129 8.931003 6.598224 37 1 0 1.739187 4.630671 10.049754 38 1 0 1.340488 5.355465 12.066845 39 1 0 0.775403 6.178531 14.310466 40 1 0 0.612902 10.207009 12.801910 41 1 0 1.181378 9.370328 10.535712 42 1 0 4.572485 8.563059 5.106255 43 1 0 4.828438 6.866388 5.589348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.319001 0.000000 3 F 5.685495 5.452914 0.000000 4 O 2.812153 4.927431 4.248632 0.000000 5 H 2.810449 4.573121 4.580610 0.966899 0.000000 6 N 6.776350 5.065964 5.523427 4.158948 4.776058 7 N 6.440090 5.070326 3.527153 4.000279 4.686701 8 N 5.235924 5.224536 3.685157 2.864640 3.678592 9 N 2.617795 7.914480 4.770398 4.221202 4.227287 10 N 9.349587 15.098610 11.632613 11.738712 11.621721 11 C 7.191042 4.947116 4.740672 4.561723 5.183089 12 C 5.507095 5.207461 4.932254 3.017470 3.761808 13 C 4.165706 5.723311 3.014067 2.343940 3.201429 14 C 3.334837 4.910287 2.854493 1.417680 1.951973 15 C 4.634232 3.624708 2.370437 2.459624 2.572472 16 C 5.207232 2.352329 3.637618 2.771614 2.588844 17 C 6.540864 1.348480 4.105125 4.158585 3.927831 18 C 7.287415 2.372862 3.642727 5.056729 4.923701 19 C 6.872900 3.608451 2.377619 4.862313 4.887783 20 C 5.647258 4.088277 1.369251 3.761546 3.918239 21 C 2.820533 5.913602 2.885559 2.401922 2.647805 22 C 1.788420 6.871881 4.198279 2.881211 2.957326 23 C 1.693282 8.731624 6.624813 4.454383 4.378626 24 C 2.567006 8.872279 6.092818 4.914365 4.858651 25 C 3.990797 10.140603 7.098329 6.368469 6.287902 26 C 4.672333 11.235175 8.449576 7.310827 7.203141 27 C 6.050731 12.442747 9.470238 8.651859 8.535178 28 C 6.766044 12.669444 9.337970 9.152768 9.047836 29 C 6.320782 11.714691 8.137296 8.425136 8.343693 30 C 5.016158 10.427844 6.931815 7.043075 6.976975 31 C 8.184655 13.996623 10.581405 10.572972 10.460677 32 H 8.234850 5.160109 5.288357 5.572963 6.132598 33 H 4.952045 5.639108 5.549705 2.717645 3.449938 34 H 4.891902 2.569393 4.530125 2.405369 2.090219 35 H 8.319020 2.599262 4.548748 6.102608 5.917293 36 H 3.769472 6.176930 2.221547 3.379984 3.597377 37 H 2.425363 9.530978 7.691713 5.229750 5.120344 38 H 4.371194 11.246271 8.822266 7.143576 7.028089 39 H 6.733637 13.306152 10.493646 9.432326 9.303016 40 H 7.160516 12.078959 8.279155 9.062214 8.990653 41 H 4.975065 9.736816 5.997200 6.617298 6.579090 42 H 4.807730 6.182032 2.385263 3.301056 4.069813 43 H 3.746692 6.597349 3.934499 2.495486 3.431381 6 7 8 9 10 6 N 0.000000 7 N 2.276169 0.000000 8 N 2.196847 1.361745 0.000000 9 N 7.969865 6.872102 5.994646 0.000000 10 N 15.514117 14.276375 13.468801 7.608665 0.000000 11 C 1.360837 1.324827 2.083008 7.946198 15.444034 12 C 1.321424 2.218935 1.351122 6.772647 14.278014 13 C 3.600408 2.434928 1.442312 4.622636 12.037901 14 C 4.293161 3.355828 2.474116 3.783284 11.383081 15 C 4.274243 3.154278 2.851005 4.755872 12.215092 16 C 4.090946 3.620593 3.385220 5.753556 13.178779 17 C 4.653862 4.139465 4.313003 6.865120 14.108901 18 C 5.351560 4.309555 4.792008 7.140375 14.151085 19 C 5.447559 3.886755 4.391986 6.363714 13.274042 20 C 4.952894 3.286292 3.461688 5.170274 12.308272 21 C 5.730499 4.561148 3.761799 2.383317 9.942730 22 C 6.698938 5.781683 4.812462 1.343113 8.906089 23 C 8.412820 7.894467 6.741601 2.313100 7.762048 24 C 8.821159 7.944004 6.940810 1.344434 6.859041 25 C 10.236849 9.241926 8.296710 2.435604 5.393584 26 C 11.225786 10.398012 9.367799 3.717329 4.833734 27 C 12.544465 11.618536 10.635697 4.858610 3.512029 28 C 12.964299 11.815508 10.954784 5.063581 2.593568 29 C 12.123992 10.816403 10.059199 4.215936 3.515045 30 C 10.756885 9.498616 8.711791 2.832027 4.835605 31 C 14.363157 13.161090 12.331819 6.456992 1.168691 32 H 2.150209 2.098889 3.124949 8.882936 16.347193 33 H 2.152786 3.244070 2.134192 6.582483 13.989678 34 H 3.937913 4.036467 3.531945 5.919994 13.359639 35 H 6.112583 5.165248 5.773265 8.115390 14.943341 36 H 6.245158 4.725000 4.195076 2.555813 9.742869 37 H 9.130262 8.788084 7.578632 3.348901 7.689800 38 H 11.061280 10.446855 9.325933 4.072598 5.635438 39 H 13.337345 12.517422 11.484115 5.822695 3.491349 40 H 12.630596 11.172394 10.524616 4.855691 3.495779 41 H 10.170472 8.764370 8.087754 2.466988 5.656243 42 H 4.224026 2.507622 2.055229 4.696958 11.870650 43 H 4.011792 3.253853 2.081256 4.504927 11.732189 11 12 13 14 15 11 C 0.000000 12 C 2.086493 0.000000 13 C 3.465559 2.524326 0.000000 14 C 4.261863 3.237728 1.550147 0.000000 15 C 3.962768 3.617105 2.529928 1.561977 0.000000 16 C 3.988938 3.685688 3.517473 2.559993 1.396066 17 C 4.329804 4.601945 4.640216 3.833051 2.401690 18 C 4.682788 5.365917 5.025923 4.366832 2.807573 19 C 4.617154 5.276108 4.362292 3.841543 2.406047 20 C 4.262857 4.484748 3.127812 2.578583 1.394529 21 C 5.614527 4.631200 2.494113 1.476325 2.479879 22 C 6.768645 5.493486 3.513861 2.568484 3.708606 23 C 8.751089 7.128430 5.526439 4.734801 5.965439 24 C 8.949578 7.565368 5.595994 4.792924 5.883532 25 C 10.304145 8.984478 6.911810 6.158230 7.163536 26 C 11.406018 9.941635 8.013983 7.289443 8.371968 27 C 12.670625 11.265051 9.253225 8.551109 9.575395 28 C 12.946297 11.721009 9.535860 8.844977 9.739650 29 C 11.991875 10.926881 8.634773 7.943282 8.726914 30 C 10.651457 9.559325 7.295577 6.570291 7.392359 31 C 14.314235 13.123988 10.905098 10.235881 11.092865 32 H 1.081272 3.129723 4.452344 5.210062 4.700153 33 H 3.147607 1.080287 2.852133 3.361675 4.043511 34 H 4.197497 3.464855 3.745140 2.775023 2.170527 35 H 5.399406 6.282066 6.088488 5.453677 3.893320 36 H 5.898989 5.256392 2.943289 2.194220 2.701200 37 H 9.576477 7.840547 6.426602 5.682059 6.932471 38 H 11.369461 9.761854 8.038001 7.325691 8.495284 39 H 13.533795 12.042762 10.124018 9.436350 10.505597 40 H 12.390646 11.478441 9.105659 8.443639 9.103020 41 H 9.954877 9.028588 6.682451 5.963278 6.654922 42 H 3.758267 3.345064 1.088542 2.182587 2.840879 43 H 4.132676 2.788791 1.093184 2.155583 3.467142 16 17 18 19 20 16 C 0.000000 17 C 1.388485 0.000000 18 C 2.434666 1.397061 0.000000 19 C 2.770522 2.373290 1.376487 0.000000 20 C 2.398780 2.739830 2.393583 1.367641 0.000000 21 C 3.617988 4.778635 5.097354 4.352577 3.048590 22 C 4.639767 5.858760 6.298052 5.638405 4.382845 23 C 6.646588 7.914224 8.531623 8.003165 6.783567 24 C 6.752853 7.922729 8.321767 7.631421 6.437851 25 C 8.072699 9.172230 9.462237 8.703328 7.564901 26 C 9.198738 10.340285 10.723074 10.024924 8.874277 27 C 10.437274 11.528189 11.827719 11.080539 9.971686 28 C 10.687653 11.683965 11.820646 10.982343 9.944085 29 C 9.740265 10.668516 10.693305 9.793252 8.798182 30 C 8.404329 9.377892 9.464308 8.589018 7.539525 31 C 12.050829 13.008057 13.088596 12.226320 11.230295 32 H 4.624407 4.663730 4.835965 4.867070 4.787744 33 H 4.053149 5.128774 6.050159 6.002115 5.109624 34 H 1.083196 2.135469 3.403272 3.852369 3.394946 35 H 3.404299 2.146442 1.088581 2.174427 3.395949 36 H 3.990899 4.935506 4.951758 3.984566 2.735919 37 H 7.517644 8.797726 9.492171 9.025410 7.815814 38 H 9.224771 10.427962 10.942670 10.332804 9.150093 39 H 11.319258 12.436816 12.796069 12.086923 10.966045 40 H 10.159664 10.994329 10.884949 9.924407 9.013239 41 H 7.729870 8.630178 8.605573 7.667830 6.660418 42 H 4.037142 4.978939 5.065169 4.152098 2.931421 43 H 4.371635 5.590337 6.075594 5.432740 4.162784 21 22 23 24 25 21 C 0.000000 22 C 1.381204 0.000000 23 C 3.799832 2.435373 0.000000 24 C 3.533738 2.227658 1.400396 0.000000 25 C 4.808090 3.603378 2.543005 1.465622 0.000000 26 C 6.025958 4.729243 3.004243 2.503130 1.402739 27 C 7.225907 5.986774 4.388244 3.772034 2.423259 28 C 7.427487 6.336797 5.208607 4.265490 2.800017 29 C 6.482357 5.551573 4.962307 3.755137 2.423027 30 C 5.116362 4.168385 3.791004 2.478567 1.403287 31 C 8.803638 7.746295 6.607622 5.690355 4.224893 32 H 6.528336 7.738584 9.785508 9.933991 11.267578 33 H 4.661325 5.275426 6.592195 7.206964 8.647248 34 H 3.915804 4.710902 6.426731 6.753872 8.134186 35 H 6.147570 7.325765 9.534172 9.295754 10.391318 36 H 1.084911 2.085195 4.466200 3.873889 4.929150 37 H 4.847037 3.499111 1.081566 2.234630 2.927880 38 H 6.201698 4.838706 2.690482 2.737402 2.165504 39 H 8.160573 6.875893 5.041558 4.648856 3.407486 40 H 6.967522 6.196010 5.910731 4.625258 3.407739 41 H 4.487059 3.779010 4.068409 2.668823 2.148270 42 H 2.686678 3.814094 5.962891 5.790459 6.978224 43 H 2.788725 3.420850 5.060552 5.278748 6.593564 26 27 28 29 30 26 C 0.000000 27 C 1.384539 0.000000 28 C 2.412141 1.403404 0.000000 29 C 2.790642 2.429388 1.403828 0.000000 30 C 2.417339 2.791068 2.412329 1.384012 0.000000 31 C 3.714000 2.449355 1.424878 2.451542 3.715197 32 H 12.403349 13.650437 13.874549 12.874059 11.548414 33 H 9.489325 10.841376 11.414706 10.731414 9.364756 34 H 9.147054 10.438102 10.825919 9.990579 8.636094 35 H 11.656423 12.726818 12.671225 11.521105 10.334012 36 H 6.257972 7.332226 7.327231 6.232925 4.932618 37 H 2.863007 4.194042 5.250375 5.291863 4.308563 38 H 1.085329 2.130915 3.389403 3.875903 3.407380 39 H 2.147845 1.084504 2.158123 3.410980 3.875550 40 H 3.875333 3.410826 2.158231 1.084715 2.147750 41 H 3.395858 3.875456 3.399683 2.146925 1.084480 42 H 8.163240 9.315758 9.449735 8.450545 7.166045 43 H 7.576788 8.833768 9.224831 8.440830 7.117784 31 32 33 34 35 31 C 0.000000 32 H 15.227930 0.000000 33 H 12.828428 4.162829 0.000000 34 H 12.214761 4.918184 3.580949 0.000000 35 H 13.905455 5.368327 6.994526 4.276074 0.000000 36 H 8.641492 6.711633 5.457677 4.527835 5.947902 37 H 6.576080 10.628786 7.196628 7.192510 10.487023 38 H 4.578240 12.399276 9.204088 9.047366 11.900753 39 H 2.670498 14.534123 11.552466 11.252926 13.700584 40 H 2.673234 13.220392 11.370127 10.509170 11.658182 41 H 4.595455 10.803721 8.945960 8.074729 9.454523 42 H 10.769725 4.601919 3.837394 4.494640 6.089209 43 H 10.597170 5.163092 2.772281 4.399090 7.145679 36 37 38 39 40 36 H 0.000000 37 H 5.544884 0.000000 38 H 6.607110 2.180125 0.000000 39 H 8.333496 4.634482 2.455727 0.000000 40 H 6.560135 6.319685 4.960562 4.304739 0.000000 41 H 4.122879 4.797047 4.299861 4.959955 2.481704 42 H 2.724969 6.923108 8.317708 10.238227 8.809311 43 H 3.400301 5.868315 7.510436 9.641480 8.997307 41 42 43 41 H 0.000000 42 H 6.452154 0.000000 43 H 6.636058 1.782577 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): 0.3454337 0.0570076 0.0542869 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 2809.6341908361 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14576.chk" B after Tr= -0.001762 0.000419 0.000066 Rot= 1.000000 0.000003 0.000011 0.000068 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= 36981363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2899 2713. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2493 1733. Error on total polarization charges = 0.00791 SCF Done: E(RM06L) = -1754.61121690 A.U. after 11 cycles NFock= 11 Conv=0.32D-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 0.000039870 0.000028893 0.000037887 2 9 -0.000001470 -0.000019086 -0.000015719 3 9 0.000018748 -0.000010597 -0.000004026 4 8 -0.000083967 -0.000021871 0.000046504 5 1 0.000060573 0.000006185 -0.000010307 6 7 0.000034587 0.000021916 -0.000036136 7 7 0.000060947 -0.000065856 -0.000012992 8 7 -0.000016065 -0.000017673 0.000022347 9 7 0.000026653 0.000013270 0.000005851 10 7 -0.000003741 0.000001338 0.000021329 11 6 -0.000035722 0.000049096 -0.000091147 12 6 -0.000003966 0.000004036 0.000077317 13 6 -0.000015646 -0.000002262 0.000039153 14 6 -0.000001037 0.000023093 0.000008277 15 6 0.000014463 -0.000010704 0.000051494 16 6 0.000013038 0.000007269 -0.000012188 17 6 -0.000007173 0.000018105 -0.000010932 18 6 -0.000011373 -0.000038786 -0.000018694 19 6 0.000020676 0.000072043 0.000024111 20 6 -0.000018397 -0.000036017 -0.000022760 21 6 -0.000010187 -0.000039776 -0.000023902 22 6 -0.000022697 -0.000021845 -0.000020376 23 6 -0.000040929 -0.000028444 -0.000055735 24 6 0.000017775 0.000021861 0.000030242 25 6 -0.000006223 0.000016830 0.000003754 26 6 0.000015714 -0.000034084 -0.000027085 27 6 -0.000011297 0.000003945 0.000048537 28 6 0.000005133 -0.000022609 -0.000002203 29 6 -0.000010802 0.000044411 0.000018263 30 6 -0.000003259 -0.000025237 -0.000033272 31 6 -0.000005207 0.000011535 -0.000032354 32 1 0.000001452 -0.000005557 -0.000000485 33 1 0.000004894 0.000021905 0.000007624 34 1 -0.000011661 0.000012466 0.000008160 35 1 -0.000001251 -0.000015329 0.000005439 36 1 0.000005651 -0.000005372 -0.000000711 37 1 -0.000010057 0.000009258 -0.000012103 38 1 -0.000000079 0.000021556 0.000005281 39 1 -0.000000933 0.000012999 -0.000015122 40 1 -0.000000316 -0.000016828 -0.000006192 41 1 -0.000003326 0.000000078 0.000008237 42 1 0.000009525 -0.000006513 -0.000008450 43 1 -0.000012918 0.000022355 0.000003084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091147 RMS 0.000026756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086048 RMS 0.000018584 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= -7.93D-07 DEPred=-1.04D-06 R= 7.62D-01 TightC=F SS= 1.41D+00 RLast= 9.96D-03 DXNew= 5.7726D-01 2.9865D-02 Trust test= 7.62D-01 RLast= 9.96D-03 DXMaxT set to 3.43D-01 ITU= 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00574 0.00793 0.01026 0.01107 0.01175 Eigenvalues --- 0.01340 0.01491 0.01568 0.01670 0.01747 Eigenvalues --- 0.01763 0.01800 0.01827 0.02005 0.02044 Eigenvalues --- 0.02047 0.02094 0.02118 0.02123 0.02131 Eigenvalues --- 0.02170 0.02172 0.02179 0.02192 0.02208 Eigenvalues --- 0.02213 0.02215 0.02261 0.02284 0.02309 Eigenvalues --- 0.02324 0.02435 0.02458 0.02478 0.02662 Eigenvalues --- 0.03462 0.05078 0.05485 0.07013 0.07084 Eigenvalues --- 0.07743 0.08411 0.09324 0.12466 0.13918 Eigenvalues --- 0.15805 0.15982 0.15987 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16009 0.16025 0.16079 Eigenvalues --- 0.16343 0.17242 0.20525 0.22046 0.22375 Eigenvalues --- 0.22695 0.22960 0.23494 0.23559 0.23652 Eigenvalues --- 0.23734 0.23983 0.24722 0.24920 0.24975 Eigenvalues --- 0.24992 0.25001 0.25230 0.25508 0.26099 Eigenvalues --- 0.26463 0.26552 0.28165 0.32694 0.33429 Eigenvalues --- 0.34177 0.34428 0.34834 0.34866 0.35033 Eigenvalues --- 0.35137 0.35164 0.35254 0.35312 0.35431 Eigenvalues --- 0.35597 0.35762 0.35937 0.36246 0.37367 Eigenvalues --- 0.39814 0.40397 0.41427 0.41685 0.42284 Eigenvalues --- 0.43563 0.43930 0.44171 0.45149 0.45216 Eigenvalues --- 0.46188 0.46241 0.46667 0.46760 0.48420 Eigenvalues --- 0.48837 0.49352 0.50865 0.51158 0.51626 Eigenvalues --- 0.53126 0.53193 0.53737 0.54947 0.55933 Eigenvalues --- 0.58862 0.65953 1.22422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-5.51661423D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06591 0.05490 -0.06906 -0.03691 -0.00595 RFO-DIIS coefs: -0.00889 Iteration 1 RMS(Cart)= 0.00112494 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37962 -0.00003 0.00009 -0.00012 -0.00003 3.37959 R2 3.19984 -0.00004 0.00010 -0.00018 -0.00008 3.19976 R3 2.54826 0.00002 -0.00008 0.00008 0.00000 2.54826 R4 2.58751 0.00000 -0.00002 0.00011 0.00009 2.58760 R5 1.82717 -0.00006 0.00004 -0.00016 -0.00011 1.82706 R6 2.67903 0.00002 0.00010 0.00001 0.00011 2.67914 R7 2.57161 0.00000 -0.00001 0.00002 0.00001 2.57162 R8 2.49713 0.00009 -0.00006 0.00008 0.00003 2.49716 R9 2.57333 0.00004 0.00002 -0.00001 0.00001 2.57334 R10 2.50356 0.00001 -0.00001 0.00002 0.00001 2.50357 R11 2.55325 -0.00004 0.00004 -0.00006 -0.00002 2.55323 R12 2.72557 0.00004 -0.00005 0.00008 0.00003 2.72560 R13 2.53812 0.00001 -0.00003 0.00005 0.00002 2.53814 R14 2.54061 0.00001 0.00000 0.00000 0.00000 2.54062 R15 2.20851 0.00002 -0.00000 0.00002 0.00001 2.20852 R16 2.04331 -0.00000 0.00001 -0.00005 -0.00005 2.04326 R17 2.04145 -0.00002 0.00002 -0.00009 -0.00007 2.04138 R18 2.92935 0.00002 -0.00002 -0.00000 -0.00002 2.92934 R19 2.05705 -0.00001 0.00001 -0.00006 -0.00004 2.05700 R20 2.06582 -0.00002 0.00002 -0.00009 -0.00007 2.06575 R21 2.95171 -0.00001 -0.00004 -0.00008 -0.00012 2.95159 R22 2.78985 -0.00005 0.00005 -0.00010 -0.00005 2.78981 R23 2.63818 0.00000 -0.00001 0.00001 0.00000 2.63818 R24 2.63528 -0.00001 0.00005 -0.00004 0.00000 2.63528 R25 2.62386 0.00001 0.00001 0.00001 0.00002 2.62388 R26 2.04694 -0.00001 0.00002 -0.00007 -0.00005 2.04689 R27 2.64006 -0.00001 0.00004 -0.00003 0.00002 2.64008 R28 2.60118 0.00005 -0.00008 0.00016 0.00008 2.60127 R29 2.05712 -0.00001 0.00001 -0.00005 -0.00004 2.05708 R30 2.58447 0.00002 -0.00007 0.00006 -0.00002 2.58445 R31 2.61010 -0.00003 -0.00000 -0.00004 -0.00004 2.61006 R32 2.05018 -0.00001 -0.00000 -0.00002 -0.00002 2.05016 R33 2.64636 0.00002 -0.00005 0.00007 0.00002 2.64639 R34 2.04386 -0.00001 0.00001 -0.00007 -0.00006 2.04381 R35 2.76962 -0.00001 0.00001 -0.00000 0.00001 2.76963 R36 2.65079 0.00001 -0.00001 0.00002 0.00001 2.65081 R37 2.65183 -0.00002 0.00002 -0.00002 -0.00000 2.65183 R38 2.61640 0.00003 -0.00002 0.00005 0.00002 2.61642 R39 2.05098 -0.00002 0.00002 -0.00009 -0.00007 2.05091 R40 2.65205 -0.00001 0.00001 -0.00001 0.00000 2.65205 R41 2.04942 -0.00002 0.00002 -0.00008 -0.00006 2.04935 R42 2.65285 0.00001 0.00000 0.00002 0.00002 2.65287 R43 2.69263 -0.00000 -0.00001 -0.00002 -0.00003 2.69260 R44 2.61540 0.00002 -0.00002 0.00002 -0.00000 2.61540 R45 2.04981 -0.00002 0.00002 -0.00008 -0.00006 2.04975 R46 2.04937 -0.00001 0.00001 -0.00005 -0.00004 2.04933 A1 1.54857 0.00000 -0.00003 0.00004 0.00001 1.54858 A2 1.89199 0.00001 -0.00007 0.00014 0.00007 1.89206 A3 1.78242 0.00002 0.00001 -0.00002 -0.00001 1.78240 A4 1.77435 0.00007 -0.00001 0.00006 0.00004 1.77439 A5 1.91560 -0.00004 -0.00001 -0.00002 -0.00003 1.91556 A6 2.10330 0.00004 -0.00005 0.00009 0.00004 2.10333 A7 2.25600 -0.00000 0.00006 -0.00003 0.00003 2.25602 A8 1.95421 -0.00002 0.00000 -0.00003 -0.00003 1.95419 A9 2.02250 -0.00006 0.00001 -0.00004 -0.00002 2.02247 A10 2.14658 0.00003 -0.00000 0.00001 0.00001 2.14659 A11 2.11406 0.00003 -0.00001 0.00002 0.00001 2.11407 A12 1.92976 0.00001 -0.00000 0.00003 0.00003 1.92980 A13 2.21793 0.00001 -0.00003 0.00006 0.00003 2.21796 A14 2.13549 -0.00002 0.00003 -0.00009 -0.00006 2.13542 A15 1.94585 0.00004 0.00000 0.00003 0.00003 1.94588 A16 1.88109 -0.00002 0.00007 -0.00013 -0.00006 1.88103 A17 1.91237 -0.00000 -0.00005 0.00015 0.00010 1.91247 A18 1.92667 -0.00000 0.00002 -0.00001 0.00001 1.92668 A19 1.88533 -0.00002 -0.00007 0.00004 -0.00002 1.88531 A20 1.91255 0.00000 0.00001 -0.00007 -0.00006 1.91249 A21 1.81936 0.00003 -0.00009 0.00023 0.00015 1.81951 A22 1.94047 0.00001 -0.00004 0.00022 0.00018 1.94065 A23 1.95781 -0.00004 -0.00006 -0.00012 -0.00019 1.95762 A24 1.89831 -0.00001 0.00010 -0.00005 0.00005 1.89836 A25 1.93681 -0.00000 0.00014 -0.00017 -0.00003 1.93678 A26 1.90906 0.00001 -0.00004 -0.00011 -0.00014 1.90892 A27 2.09021 0.00002 0.00001 0.00020 0.00022 2.09042 A28 2.11745 -0.00001 -0.00003 -0.00011 -0.00014 2.11730 A29 2.06895 -0.00001 0.00002 -0.00011 -0.00008 2.06887 A30 2.08039 0.00002 0.00002 0.00000 0.00002 2.08042 A31 2.12392 -0.00001 -0.00000 0.00003 0.00003 2.12395 A32 2.07721 -0.00001 -0.00003 -0.00001 -0.00004 2.07717 A33 2.06832 -0.00000 0.00002 -0.00004 -0.00002 2.06830 A34 2.08717 0.00001 0.00000 0.00004 0.00004 2.08721 A35 2.12689 -0.00001 -0.00002 -0.00000 -0.00002 2.12687 A36 2.05372 0.00001 -0.00007 0.00014 0.00007 2.05379 A37 2.07537 -0.00002 0.00004 -0.00014 -0.00010 2.07527 A38 2.15322 0.00000 0.00003 -0.00000 0.00002 2.15324 A39 2.11959 -0.00004 0.00016 -0.00033 -0.00017 2.11942 A40 2.06143 -0.00003 0.00004 -0.00023 -0.00019 2.06124 A41 2.10526 -0.00000 0.00006 -0.00005 0.00002 2.10528 A42 2.11471 0.00003 -0.00011 0.00028 0.00017 2.11487 A43 2.23373 -0.00005 -0.00001 -0.00008 -0.00009 2.23364 A44 2.04334 0.00003 0.00002 -0.00002 -0.00000 2.04334 A45 2.00592 0.00003 -0.00001 0.00010 0.00009 2.00601 A46 1.96620 0.00001 0.00000 0.00002 0.00002 1.96622 A47 2.18551 -0.00004 -0.00000 -0.00006 -0.00006 2.18545 A48 2.13007 0.00003 -0.00000 0.00004 0.00004 2.13011 A49 1.95127 0.00001 -0.00001 0.00003 0.00002 1.95130 A50 2.09882 -0.00001 0.00004 -0.00003 0.00001 2.09883 A51 2.23305 -0.00000 -0.00003 0.00000 -0.00003 2.23303 A52 2.00433 -0.00001 0.00003 -0.00004 -0.00001 2.00432 A53 2.09621 0.00001 -0.00003 0.00009 0.00006 2.09627 A54 2.18263 -0.00000 -0.00000 -0.00005 -0.00005 2.18258 A55 2.12101 -0.00000 0.00001 -0.00003 -0.00002 2.12099 A56 2.08581 -0.00000 0.00000 -0.00001 -0.00000 2.08581 A57 2.07636 0.00001 -0.00002 0.00004 0.00002 2.07638 A58 2.10795 -0.00000 0.00001 -0.00002 -0.00001 2.10794 A59 2.10251 0.00000 -0.00002 0.00003 0.00001 2.10252 A60 2.07272 0.00000 0.00001 -0.00001 -0.00000 2.07272 A61 2.09109 -0.00001 0.00001 -0.00004 -0.00003 2.09106 A62 2.10156 0.00000 0.00000 -0.00000 0.00000 2.10156 A63 2.09053 0.00000 -0.00002 0.00004 0.00002 2.09056 A64 2.09191 0.00001 -0.00003 0.00007 0.00004 2.09195 A65 2.09435 -0.00000 0.00001 -0.00003 -0.00002 2.09433 A66 2.09693 -0.00001 0.00002 -0.00003 -0.00002 2.09691 A67 2.09148 -0.00001 0.00002 -0.00005 -0.00003 2.09146 A68 2.08980 0.00001 -0.00002 0.00005 0.00003 2.08983 A69 2.10190 0.00000 -0.00000 -0.00000 -0.00000 2.10190 A70 2.10758 0.00000 -0.00000 -0.00000 -0.00000 2.10758 A71 2.07475 0.00000 -0.00003 0.00005 0.00002 2.07476 A72 2.10086 -0.00001 0.00003 -0.00005 -0.00001 2.10084 A73 3.14112 -0.00002 -0.00013 -0.00012 -0.00025 3.14088 A74 3.14159 0.00001 0.00002 0.00021 0.00023 3.14182 D1 -0.01481 0.00003 -0.00005 0.00099 0.00095 -0.01387 D2 3.07059 0.00002 -0.00010 0.00095 0.00085 3.07144 D3 0.00580 -0.00003 0.00004 -0.00105 -0.00101 0.00479 D4 3.13838 -0.00001 -0.00001 -0.00049 -0.00050 3.13787 D5 -2.98196 0.00000 0.00035 0.00038 0.00072 -2.98124 D6 -0.93959 0.00001 0.00039 0.00056 0.00095 -0.93864 D7 1.20431 0.00001 0.00026 0.00050 0.00077 1.20508 D8 0.00341 0.00002 -0.00001 0.00053 0.00052 0.00394 D9 3.13528 -0.00000 -0.00001 -0.00002 -0.00003 3.13525 D10 -0.01246 -0.00001 0.00000 -0.00012 -0.00012 -0.01258 D11 3.13292 -0.00001 -0.00001 -0.00009 -0.00010 3.13282 D12 -0.01412 0.00002 -0.00001 0.00057 0.00056 -0.01356 D13 -3.02994 0.00002 0.00004 0.00026 0.00030 -3.02964 D14 0.00664 -0.00003 0.00001 -0.00069 -0.00068 0.00596 D15 -3.12542 -0.00000 0.00001 -0.00015 -0.00014 -3.12556 D16 0.01769 -0.00001 0.00000 -0.00029 -0.00029 0.01741 D17 -3.12747 -0.00001 0.00002 -0.00032 -0.00030 -3.12778 D18 3.01926 0.00000 -0.00006 0.00006 0.00000 3.01926 D19 -0.12591 -0.00000 -0.00005 0.00003 -0.00002 -0.12592 D20 1.72104 0.00000 0.00004 -0.00008 -0.00004 1.72099 D21 -0.39597 -0.00001 -0.00004 0.00000 -0.00003 -0.39600 D22 -2.47601 0.00001 -0.00007 0.00008 0.00001 -2.47600 D23 -1.26749 -0.00000 0.00011 -0.00046 -0.00035 -1.26785 D24 2.89869 -0.00001 0.00003 -0.00037 -0.00035 2.89834 D25 0.81864 0.00000 -0.00000 -0.00030 -0.00030 0.81834 D26 0.01990 -0.00002 0.00005 -0.00065 -0.00061 0.01929 D27 -3.06754 -0.00001 0.00009 -0.00060 -0.00051 -3.06805 D28 -0.01578 -0.00000 -0.00002 -0.00016 -0.00018 -0.01596 D29 3.13152 0.00001 0.00000 0.00016 0.00016 3.13168 D30 1.18885 0.00001 -0.00067 0.00022 -0.00045 1.18840 D31 -0.88252 -0.00001 -0.00062 -0.00014 -0.00076 -0.88328 D32 -2.98335 -0.00001 -0.00073 0.00013 -0.00060 -2.98395 D33 -3.00407 0.00001 -0.00056 0.00007 -0.00049 -3.00457 D34 1.20774 -0.00000 -0.00051 -0.00030 -0.00081 1.20693 D35 -0.89309 -0.00001 -0.00061 -0.00003 -0.00065 -0.89373 D36 -0.91324 0.00000 -0.00057 -0.00000 -0.00057 -0.91382 D37 -2.98461 -0.00002 -0.00052 -0.00037 -0.00089 -2.98550 D38 1.19774 -0.00002 -0.00062 -0.00010 -0.00072 1.19702 D39 -0.08851 -0.00001 -0.00030 0.00072 0.00042 -0.08809 D40 -3.10529 -0.00001 -0.00030 0.00083 0.00053 -3.10476 D41 1.90506 0.00002 -0.00037 0.00110 0.00073 1.90579 D42 -1.11172 0.00003 -0.00037 0.00121 0.00084 -1.11088 D43 -2.26023 0.00002 -0.00016 0.00080 0.00064 -2.25959 D44 1.00618 0.00002 -0.00016 0.00091 0.00075 1.00693 D45 0.21093 0.00000 -0.00003 -0.00022 -0.00025 0.21068 D46 -2.95322 0.00000 0.00006 -0.00031 -0.00025 -2.95347 D47 -1.81627 -0.00001 0.00002 -0.00032 -0.00030 -1.81656 D48 1.30276 -0.00001 0.00012 -0.00041 -0.00030 1.30247 D49 2.37248 -0.00000 -0.00016 -0.00009 -0.00025 2.37223 D50 -0.79168 -0.00000 -0.00007 -0.00018 -0.00025 -0.79192 D51 -3.03763 -0.00000 0.00004 -0.00010 -0.00006 -3.03769 D52 0.04144 0.00001 -0.00019 0.00030 0.00012 0.04156 D53 -0.01740 -0.00000 0.00004 -0.00021 -0.00017 -0.01757 D54 3.06168 0.00000 -0.00019 0.00019 0.00000 3.06168 D55 -0.00955 0.00001 0.00005 0.00019 0.00023 -0.00931 D56 3.06814 0.00000 0.00001 0.00015 0.00016 3.06829 D57 -3.02780 0.00001 0.00005 0.00027 0.00032 -3.02748 D58 0.04988 0.00001 0.00001 0.00024 0.00025 0.05013 D59 -3.13772 0.00000 -0.00001 0.00009 0.00008 -3.13764 D60 -0.03931 0.00000 -0.00005 0.00002 -0.00004 -0.03935 D61 0.06470 -0.00001 0.00021 -0.00030 -0.00010 0.06460 D62 -3.12008 -0.00001 0.00017 -0.00038 -0.00021 -3.12029 D63 -3.12220 0.00000 -0.00003 0.00010 0.00007 -3.12214 D64 0.06282 0.00000 0.00005 0.00005 0.00011 0.06292 D65 0.06303 0.00000 0.00001 0.00017 0.00019 0.06322 D66 -3.03513 0.00000 0.00009 0.00013 0.00022 -3.03491 D67 -0.03020 -0.00000 0.00003 -0.00015 -0.00012 -0.03031 D68 3.06587 -0.00000 -0.00005 -0.00011 -0.00016 3.06571 D69 3.05026 -0.00001 -0.00009 -0.00010 -0.00019 3.05007 D70 -0.02583 -0.00000 -0.00005 -0.00005 -0.00010 -0.02593 D71 0.03648 0.00000 0.00005 -0.00000 0.00005 0.03653 D72 3.11689 -0.00000 0.00000 -0.00005 -0.00005 3.11684 D73 -3.08296 0.00000 -0.00004 0.00009 0.00005 -3.08291 D74 -0.00254 -0.00000 -0.00009 0.00003 -0.00006 -0.00260 D75 0.00422 0.00002 -0.00002 0.00094 0.00092 0.00515 D76 3.13978 0.00002 -0.00004 0.00060 0.00056 3.14034 D77 -3.12749 0.00001 0.00003 0.00034 0.00037 -3.12713 D78 0.00806 -0.00000 0.00001 -0.00000 0.00001 0.00807 D79 -3.10502 0.00001 0.00025 0.00114 0.00140 -3.10363 D80 0.03437 0.00001 0.00025 0.00110 0.00136 0.03573 D81 0.04290 0.00002 0.00028 0.00150 0.00178 0.04468 D82 -3.10089 0.00002 0.00028 0.00146 0.00173 -3.09916 D83 3.14079 -0.00000 0.00001 -0.00002 -0.00001 3.14078 D84 0.00330 0.00000 0.00004 0.00009 0.00013 0.00343 D85 0.00139 0.00000 0.00001 0.00002 0.00003 0.00142 D86 -3.13611 0.00000 0.00004 0.00013 0.00017 -3.13594 D87 -3.14078 -0.00000 -0.00001 0.00000 -0.00001 -3.14078 D88 0.00088 0.00000 -0.00002 0.00003 0.00002 0.00089 D89 -0.00133 -0.00000 -0.00001 -0.00004 -0.00005 -0.00138 D90 3.14033 0.00000 -0.00002 -0.00001 -0.00002 3.14030 D91 -0.00060 0.00000 -0.00001 0.00001 0.00000 -0.00060 D92 -3.14060 0.00000 0.00001 0.00002 0.00002 -3.14057 D93 3.13697 -0.00000 -0.00003 -0.00010 -0.00013 3.13683 D94 -0.00304 -0.00000 -0.00002 -0.00009 -0.00011 -0.00315 D95 -0.00028 -0.00000 -0.00000 -0.00002 -0.00002 -0.00030 D96 -3.14074 -0.00000 -0.00000 -0.00001 -0.00001 -3.14075 D97 3.13974 -0.00000 -0.00001 -0.00003 -0.00004 3.13969 D98 -0.00073 -0.00000 -0.00001 -0.00002 -0.00003 -0.00076 D99 0.00034 -0.00000 0.00001 -0.00000 0.00000 0.00034 D100 -3.14109 -0.00000 0.00001 -0.00001 -0.00001 -3.14110 D101 3.14080 -0.00000 0.00000 -0.00001 -0.00001 3.14079 D102 -0.00063 -0.00000 0.00001 -0.00002 -0.00002 -0.00065 D103 0.00047 0.00000 0.00000 0.00003 0.00003 0.00051 D104 -3.14118 0.00000 0.00001 -0.00000 0.00001 -3.14117 D105 -3.14128 0.00000 -0.00000 0.00004 0.00004 -3.14124 D106 0.00025 0.00000 0.00001 0.00001 0.00002 0.00027 Item Value Threshold Converged? Maximum Force 0.000086 0.000002 NO RMS Force 0.000019 0.000001 NO Maximum Displacement 0.004398 0.000006 NO RMS Displacement 0.001125 0.000004 NO Predicted change in Energy=-2.757061D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191879 5.354206 7.778986 2 9 0 0.038699 7.360640 1.078652 3 9 0 2.833723 10.169255 4.824755 4 8 0 2.576366 5.935007 5.055150 5 1 0 1.626102 5.756747 5.055853 6 7 0 4.935843 6.177198 1.639008 7 7 0 4.789475 8.220775 2.630611 8 7 0 4.642663 7.224826 3.547617 9 7 0 1.779256 7.733599 8.789496 10 7 0 0.064882 9.105577 16.074523 11 6 0 4.965398 7.531849 1.512751 12 6 0 4.720502 6.023753 2.933722 13 6 0 4.286662 7.531576 4.911243 14 6 0 2.769177 7.335668 5.159810 15 6 0 1.975810 8.099146 4.051999 16 6 0 1.294158 7.380975 3.067833 17 6 0 0.697436 8.067873 2.019018 18 6 0 0.719505 9.462737 1.943714 19 6 0 1.423125 10.144142 2.910896 20 6 0 2.050478 9.486572 3.932879 21 6 0 2.379854 7.853878 6.486216 22 6 0 2.096858 7.133891 7.630417 23 6 0 1.816482 5.509192 9.422796 24 6 0 1.632418 6.847933 9.790267 25 6 0 1.296908 7.312006 11.139389 26 6 0 1.180943 6.418631 12.214625 27 6 0 0.864171 6.874124 13.483153 28 6 0 0.656509 8.244953 13.700529 29 6 0 0.771248 9.147429 12.631352 30 6 0 1.088306 8.680819 11.367534 31 6 0 0.331347 8.718183 15.004581 32 1 0 5.130785 8.031652 0.568326 33 1 0 4.617929 5.092230 3.471015 34 1 0 1.266660 6.298157 3.069806 35 1 0 0.152146 9.956204 1.156595 36 1 0 2.322832 8.931486 6.598069 37 1 0 1.737336 4.630825 10.048836 38 1 0 1.342350 5.355649 12.066716 39 1 0 0.776947 6.178308 14.310382 40 1 0 0.610787 10.206569 12.801679 41 1 0 1.179531 9.370281 10.535450 42 1 0 4.572585 8.563812 5.105174 43 1 0 4.828929 6.867663 5.589577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318226 0.000000 3 F 5.685433 5.452867 0.000000 4 O 2.811485 4.927952 4.248314 0.000000 5 H 2.810267 4.572794 4.580610 0.966840 0.000000 6 N 6.775396 5.069177 5.523081 4.158823 4.775562 7 N 6.439758 5.071320 3.526445 4.000122 4.686167 8 N 5.235461 5.225966 3.684157 2.864589 3.678270 9 N 2.617805 7.913643 4.771110 4.220860 4.227469 10 N 9.349483 15.097073 11.634224 11.738256 11.621668 11 C 7.190287 4.948749 4.740181 4.561355 5.182224 12 C 5.506253 5.210358 4.931647 3.017558 3.761655 13 C 4.165694 5.723912 3.012618 2.344110 3.201486 14 C 3.334599 4.910395 2.854058 1.417738 1.952029 15 C 4.633769 3.624718 2.370341 2.459772 2.572324 16 C 5.206598 2.352325 3.637519 2.772059 2.588537 17 C 6.540228 1.348481 4.105081 4.159037 3.927606 18 C 7.286860 2.372897 3.642730 5.057059 4.923585 19 C 6.872610 3.608550 2.377661 4.862572 4.887870 20 C 5.647034 4.088208 1.369297 3.761604 3.918260 21 C 2.820452 5.913209 2.885727 2.401798 2.648026 22 C 1.788402 6.871176 4.198589 2.880842 2.957451 23 C 1.693238 8.730012 6.625175 4.453659 4.378096 24 C 2.566996 8.871022 6.093491 4.913838 4.858540 25 C 3.990772 10.139225 7.099315 6.367975 6.287815 26 C 4.672246 11.233966 8.450387 7.310211 7.203074 27 C 6.050659 12.441452 9.471266 8.651288 8.535131 28 C 6.765977 12.667891 9.339302 9.152283 9.047746 29 C 6.320774 11.712988 8.138850 8.424781 8.343601 30 C 5.016164 10.426200 6.933245 7.042727 6.976872 31 C 8.184567 13.995001 10.582832 10.572481 10.460577 32 H 8.234046 5.161399 5.288009 5.572483 6.131549 33 H 4.951057 5.642556 5.549072 2.718039 3.450265 34 H 4.891161 2.569329 4.530004 2.405992 2.089666 35 H 8.318351 2.599211 4.548807 6.102917 5.917110 36 H 3.769437 6.176470 2.222099 3.379906 3.597615 37 H 2.425305 9.528979 7.692028 5.228935 5.119566 38 H 4.371079 11.245312 8.822755 7.142865 7.028058 39 H 6.733521 13.304946 10.494527 9.431671 9.302961 40 H 7.160498 12.077083 8.280951 9.061923 8.990529 41 H 4.975119 9.735049 5.998895 6.617095 6.578985 42 H 4.808181 6.181960 2.383217 3.301213 4.069866 43 H 3.746745 6.598316 3.932723 2.495897 3.431778 6 7 8 9 10 6 N 0.000000 7 N 2.276161 0.000000 8 N 2.196877 1.361751 0.000000 9 N 7.969687 6.872454 5.994602 0.000000 10 N 15.514050 14.277374 13.469101 7.608746 0.000000 11 C 1.360843 1.324831 2.083051 7.946271 15.444639 12 C 1.321439 2.218905 1.351112 6.772341 14.277713 13 C 3.600459 2.434974 1.442327 4.622634 12.038261 14 C 4.293314 3.355871 2.474147 3.783241 11.383178 15 C 4.275302 3.154655 2.851480 4.755643 12.214976 16 C 4.092981 3.621280 3.386305 5.753007 13.177987 17 C 4.656517 4.140315 4.314181 6.864507 14.107947 18 C 5.353982 4.310332 4.792903 7.139869 14.150472 19 C 5.449178 3.887187 4.392408 6.363606 13.274205 20 C 4.953699 3.286374 3.461697 5.170417 12.308829 21 C 5.730599 4.561423 3.761831 2.383335 9.942911 22 C 6.698663 5.781830 4.812343 1.343126 8.906144 23 C 8.412134 7.894627 6.741545 2.313102 7.761930 24 C 8.820744 7.944330 6.940771 1.344436 6.859008 25 C 10.236546 9.242467 8.296787 2.435651 5.393545 26 C 11.225027 10.398199 9.367522 3.717341 4.833641 27 C 12.543842 11.618913 10.635547 4.858651 3.511900 28 C 12.964127 11.816305 10.954985 5.063623 2.593558 29 C 12.124263 10.817562 10.059746 4.216022 3.515129 30 C 10.757132 9.499690 8.712317 2.832122 4.835655 31 C 14.363026 13.161969 12.332055 6.457021 1.168698 32 H 2.150200 2.098876 3.124965 8.883087 16.348053 33 H 2.152783 3.243994 2.134115 6.581880 13.988767 34 H 3.940141 4.037273 3.533329 5.919299 13.358463 35 H 6.115339 5.166165 5.774267 8.114718 14.942415 36 H 6.245495 4.725480 4.195183 2.555927 9.743297 37 H 9.129453 8.788250 7.578628 3.348866 7.689566 38 H 11.060074 10.446612 9.325285 4.072555 5.635281 39 H 13.336421 12.517552 11.483730 5.822691 3.491151 40 H 12.631198 11.173873 10.525420 4.855770 3.495956 41 H 10.171152 8.765816 8.088638 2.467134 5.656310 42 H 4.224002 2.507624 2.055183 4.697464 11.871795 43 H 4.011879 3.253913 2.081312 4.504424 11.731943 11 12 13 14 15 11 C 0.000000 12 C 2.086501 0.000000 13 C 3.465607 2.524350 0.000000 14 C 4.261797 3.237941 1.550138 0.000000 15 C 3.963236 3.618168 2.529915 1.561914 0.000000 16 C 3.989868 3.687801 3.517943 2.560098 1.396067 17 C 4.331180 4.604365 4.640595 3.833120 2.401714 18 C 4.684193 5.367934 5.025955 4.366790 2.807588 19 C 4.618071 5.277389 4.361965 3.841484 2.406156 20 C 4.263182 4.485361 3.127256 2.578425 1.394530 21 C 5.614632 4.631221 2.494060 1.476302 2.479682 22 C 6.768510 5.493165 3.513873 2.568389 3.708294 23 C 8.750750 7.127846 5.526838 4.734626 5.964789 24 C 8.949512 7.564903 5.596182 4.792832 5.883126 25 C 10.304286 8.984073 6.912065 6.158206 7.163211 26 C 11.405764 9.940803 8.013958 7.289297 8.371643 27 C 12.670563 11.264321 9.253287 8.551029 9.575128 28 C 12.946697 11.720662 9.536166 8.845001 9.739401 29 C 11.992675 10.926939 8.635345 7.943433 8.726692 30 C 10.652169 9.559396 7.296159 6.570433 7.392094 31 C 14.314722 13.123653 10.905412 10.235910 11.092633 32 H 1.081247 3.129710 4.452365 5.209925 4.700468 33 H 3.147582 1.080250 2.852088 3.361983 4.044735 34 H 4.198461 3.467397 3.746014 2.775266 2.170520 35 H 5.401087 6.284285 6.088549 5.453604 3.893300 36 H 5.899372 5.256537 2.943086 2.194185 2.701052 37 H 9.576067 7.839922 6.427151 5.681852 6.931679 38 H 11.368751 9.760629 8.037688 7.325412 8.494924 39 H 13.533460 12.041757 10.123895 9.436176 10.505299 40 H 12.391797 11.478776 9.106405 8.443866 9.102824 41 H 9.955988 9.029064 6.683322 5.963566 6.654696 42 H 3.758291 3.344995 1.088519 2.182568 2.840481 43 H 4.132829 2.788819 1.093147 2.155530 3.467129 16 17 18 19 20 16 C 0.000000 17 C 1.388495 0.000000 18 C 2.434667 1.397070 0.000000 19 C 2.770623 2.373387 1.376530 0.000000 20 C 2.398721 2.739761 2.393498 1.367632 0.000000 21 C 3.617695 4.778304 5.097011 4.352419 3.048559 22 C 4.639240 5.858200 6.297557 5.638209 4.382813 23 C 6.645446 7.912967 8.530566 8.002645 6.783325 24 C 6.752012 7.921790 8.320998 7.631156 6.437871 25 C 8.071851 9.171253 9.461474 8.703162 7.565078 26 C 9.197974 10.339448 10.722459 10.024841 8.874439 27 C 10.436506 11.527325 11.827108 11.080526 9.971958 28 C 10.686780 11.682925 11.819884 10.982294 9.944433 29 C 9.739337 10.667357 10.692413 9.793142 8.798572 30 C 8.403393 9.376739 9.463393 8.588838 7.539835 31 C 12.049941 13.006989 13.087829 12.226305 11.230691 32 H 4.625000 4.664805 4.837261 4.867957 4.788038 33 H 4.055659 5.131570 6.052413 6.003527 5.110320 34 H 1.083169 2.135431 3.403238 3.852445 3.394886 35 H 3.404237 2.146371 1.088560 2.174461 3.395876 36 H 3.990591 4.935124 4.951354 3.984375 2.735970 37 H 7.516258 8.796173 9.490857 9.024720 7.815451 38 H 9.224108 10.427287 10.942179 10.332726 9.150152 39 H 11.318516 12.436012 12.795517 12.086921 10.966269 40 H 10.158677 10.993057 10.883956 9.924282 9.013696 41 H 7.728892 8.628922 8.604539 7.667595 6.660782 42 H 4.037072 4.978664 5.064497 4.151072 2.930322 43 H 4.372333 5.590942 6.075697 5.432325 4.162106 21 22 23 24 25 21 C 0.000000 22 C 1.381182 0.000000 23 C 3.799795 2.435340 0.000000 24 C 3.533743 2.227651 1.400408 0.000000 25 C 4.808162 3.603406 2.542988 1.465626 0.000000 26 C 6.025943 4.729213 3.004213 2.503126 1.402747 27 C 7.225949 5.986778 4.388215 3.772041 2.423268 28 C 7.427595 6.336823 5.208543 4.265467 2.799989 29 C 6.482559 5.551660 4.962268 3.755137 2.423025 30 C 5.116561 4.168478 3.790971 2.478568 1.403287 31 C 8.803746 7.746309 6.607538 5.690315 4.224849 32 H 6.528449 7.738464 9.785144 9.933980 11.267825 33 H 4.661236 5.274922 6.591333 7.206159 8.646419 34 H 3.915524 4.710292 6.425360 6.752824 8.133079 35 H 6.147140 7.325144 9.532891 9.294775 10.390306 36 H 1.084897 2.085224 4.466271 3.874016 4.929384 37 H 4.846974 3.499049 1.081536 2.234600 2.927801 38 H 6.201576 4.838613 2.690482 2.737384 2.165487 39 H 8.160540 6.875844 5.041512 4.648835 3.407466 40 H 6.967770 6.196104 5.910660 4.625231 3.407707 41 H 4.487376 3.779173 4.068380 2.668828 2.148259 42 H 2.686885 3.814545 5.963947 5.791280 6.979171 43 H 2.788288 3.420543 5.061013 5.278624 6.593408 26 27 28 29 30 26 C 0.000000 27 C 1.384551 0.000000 28 C 2.412135 1.403406 0.000000 29 C 2.790672 2.429427 1.403841 0.000000 30 C 2.417362 2.791097 2.412321 1.384010 0.000000 31 C 3.713974 2.449326 1.424861 2.451526 3.715170 32 H 12.403200 13.650517 13.875136 12.875058 11.549284 33 H 9.488041 10.840145 11.413828 10.730954 9.364360 34 H 9.146014 10.437027 10.824720 9.989341 8.634882 35 H 11.655594 12.725966 12.670163 11.519872 10.332777 36 H 6.258119 7.332449 7.327544 6.233342 4.933020 37 H 2.862948 4.193965 5.250236 5.291732 4.308441 38 H 1.085293 2.130895 3.389365 3.875896 3.407367 39 H 2.147828 1.084471 2.158112 3.410991 3.875546 40 H 3.875330 3.410836 2.158231 1.084683 2.147722 41 H 3.395861 3.875462 3.399653 2.146896 1.084456 42 H 8.163904 9.316539 9.450791 8.451871 7.167359 43 H 7.576324 8.833339 9.224617 8.440894 7.117906 31 32 33 34 35 31 C 0.000000 32 H 15.228637 0.000000 33 H 12.827528 4.162791 0.000000 34 H 12.213524 4.918726 3.584164 0.000000 35 H 13.904370 5.369992 6.997000 4.275959 0.000000 36 H 8.641814 6.712086 5.457640 4.527534 5.947400 37 H 6.575919 10.628320 7.195723 7.190854 10.485439 38 H 4.578188 12.398638 9.202440 9.046460 11.900103 39 H 2.670475 14.533922 11.550956 11.251877 13.699817 40 H 2.673229 13.221784 11.369914 10.507864 11.656801 41 H 4.595408 10.804994 8.945979 8.073498 9.453134 42 H 10.770802 4.601932 3.837241 4.495003 6.088540 43 H 10.596931 5.163231 2.772182 4.400380 7.145818 36 37 38 39 40 36 H 0.000000 37 H 5.544934 0.000000 38 H 6.607122 2.180190 0.000000 39 H 8.333638 4.634418 2.455704 0.000000 40 H 6.560618 6.319509 4.960522 4.304728 0.000000 41 H 4.123427 4.796915 4.299833 4.959928 2.481661 42 H 2.724941 6.924364 8.318041 10.238816 8.810827 43 H 3.399550 5.869104 7.509711 9.640861 8.997523 41 42 43 41 H 0.000000 42 H 6.453766 0.000000 43 H 6.636479 1.782493 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): 0.3453390 0.0570114 0.0542887 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 2809.6230557446 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14576.chk" B after Tr= -0.001232 0.000644 -0.000305 Rot= 1.000000 -0.000011 -0.000000 0.000048 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= 36939243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1728 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1452. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2583 1222. Error on total polarization charges = 0.00791 SCF Done: E(RM06L) = -1754.61121716 A.U. after 10 cycles NFock= 10 Conv=0.52D-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 -0.000036889 0.000017134 0.000019121 2 9 0.000000355 -0.000012583 -0.000014866 3 9 -0.000012847 0.000007774 -0.000008747 4 8 -0.000001105 0.000024024 -0.000004690 5 1 0.000006427 0.000004310 -0.000002024 6 7 -0.000014248 0.000022444 -0.000027802 7 7 -0.000032569 -0.000048807 -0.000023521 8 7 0.000025400 -0.000020490 0.000015829 9 7 0.000007548 0.000004431 0.000004668 10 7 -0.000008884 0.000004522 0.000002742 11 6 0.000047248 0.000034411 -0.000043010 12 6 -0.000010615 0.000017497 0.000059390 13 6 -0.000013094 -0.000017380 0.000024365 14 6 -0.000009470 -0.000002486 0.000006784 15 6 0.000014953 -0.000016487 0.000012370 16 6 0.000007891 0.000014494 0.000000179 17 6 -0.000001168 0.000021481 0.000009463 18 6 0.000002392 -0.000040667 -0.000002679 19 6 0.000005852 0.000044512 0.000003378 20 6 0.000004296 -0.000021901 0.000001771 21 6 0.000004969 -0.000021711 -0.000018559 22 6 0.000016171 -0.000018215 0.000006778 23 6 0.000033079 -0.000001156 -0.000035347 24 6 -0.000025094 0.000014664 0.000021609 25 6 -0.000008394 0.000014739 -0.000002018 26 6 0.000011317 -0.000001286 -0.000019223 27 6 -0.000009756 0.000020013 0.000016640 28 6 -0.000001415 -0.000008829 -0.000015451 29 6 -0.000005619 0.000009430 0.000016793 30 6 -0.000002744 -0.000034015 -0.000019870 31 6 0.000005023 0.000003676 0.000004595 32 1 0.000006307 0.000002452 -0.000014771 33 1 0.000000499 -0.000005287 0.000015157 34 1 -0.000007409 -0.000012244 0.000005737 35 1 -0.000005494 -0.000002340 -0.000005414 36 1 0.000002438 0.000007384 0.000004187 37 1 -0.000005488 -0.000006291 0.000004386 38 1 0.000004718 -0.000004144 -0.000000528 39 1 -0.000002890 0.000000105 0.000002807 40 1 -0.000004157 0.000003855 -0.000000619 41 1 -0.000001494 0.000009592 -0.000005971 42 1 0.000007998 -0.000003722 0.000001241 43 1 0.000005963 -0.000002902 0.000005121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059390 RMS 0.000016902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065075 RMS 0.000012097 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= -2.62D-07 DEPred=-2.76D-07 R= 9.49D-01 Trust test= 9.49D-01 RLast= 5.19D-03 DXMaxT set to 3.43D-01 ITU= 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00443 0.00579 0.00992 0.01103 0.01176 Eigenvalues --- 0.01352 0.01537 0.01566 0.01674 0.01747 Eigenvalues --- 0.01778 0.01800 0.01827 0.01997 0.02044 Eigenvalues --- 0.02048 0.02113 0.02123 0.02127 0.02145 Eigenvalues --- 0.02154 0.02170 0.02172 0.02189 0.02205 Eigenvalues --- 0.02213 0.02216 0.02262 0.02294 0.02317 Eigenvalues --- 0.02359 0.02449 0.02471 0.02482 0.03420 Eigenvalues --- 0.04021 0.05066 0.05487 0.06989 0.07090 Eigenvalues --- 0.07990 0.08412 0.09329 0.12574 0.14134 Eigenvalues --- 0.15789 0.15924 0.15984 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16011 0.16014 0.16098 Eigenvalues --- 0.16553 0.17371 0.20772 0.22048 0.22588 Eigenvalues --- 0.22926 0.23087 0.23460 0.23616 0.23659 Eigenvalues --- 0.23745 0.24011 0.24894 0.24920 0.24982 Eigenvalues --- 0.24997 0.25116 0.25243 0.25809 0.26103 Eigenvalues --- 0.26458 0.26833 0.28172 0.32669 0.33176 Eigenvalues --- 0.34221 0.34393 0.34835 0.34871 0.35048 Eigenvalues --- 0.35136 0.35155 0.35224 0.35282 0.35437 Eigenvalues --- 0.35596 0.35691 0.36183 0.37213 0.37434 Eigenvalues --- 0.40144 0.41075 0.41480 0.41838 0.42291 Eigenvalues --- 0.43598 0.44019 0.44363 0.45128 0.45471 Eigenvalues --- 0.46163 0.46427 0.46668 0.46955 0.48346 Eigenvalues --- 0.48865 0.49311 0.50865 0.51156 0.51641 Eigenvalues --- 0.53119 0.53345 0.53773 0.55031 0.55942 Eigenvalues --- 0.58925 0.66589 1.22383 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-2.98650066D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.69042 -0.15747 -0.38756 -0.11761 -0.02509 RFO-DIIS coefs: 0.00207 -0.00476 Iteration 1 RMS(Cart)= 0.00129850 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37959 -0.00002 0.00019 -0.00023 -0.00004 3.37955 R2 3.19976 -0.00003 0.00009 -0.00019 -0.00009 3.19966 R3 2.54826 0.00002 -0.00016 0.00015 -0.00000 2.54826 R4 2.58760 -0.00001 -0.00008 0.00017 0.00009 2.58769 R5 1.82706 -0.00001 -0.00014 0.00006 -0.00008 1.82698 R6 2.67914 -0.00003 0.00040 -0.00033 0.00007 2.67921 R7 2.57162 0.00000 0.00005 -0.00003 0.00002 2.57164 R8 2.49716 0.00007 -0.00016 0.00021 0.00005 2.49721 R9 2.57334 0.00003 -0.00001 0.00004 0.00003 2.57337 R10 2.50357 0.00000 -0.00004 0.00004 0.00000 2.50357 R11 2.55323 -0.00004 0.00010 -0.00013 -0.00004 2.55319 R12 2.72560 0.00003 -0.00011 0.00015 0.00004 2.72564 R13 2.53814 0.00001 -0.00007 0.00010 0.00003 2.53817 R14 2.54062 0.00000 0.00008 -0.00008 -0.00000 2.54061 R15 2.20852 0.00001 0.00001 -0.00000 0.00001 2.20853 R16 2.04326 0.00002 -0.00014 0.00013 -0.00001 2.04325 R17 2.04138 0.00001 -0.00013 0.00010 -0.00003 2.04134 R18 2.92934 0.00001 -0.00018 0.00016 -0.00002 2.92931 R19 2.05700 -0.00000 -0.00009 0.00005 -0.00004 2.05696 R20 2.06575 0.00001 -0.00012 0.00008 -0.00004 2.06571 R21 2.95159 -0.00001 -0.00005 -0.00009 -0.00013 2.95146 R22 2.78981 -0.00001 0.00006 -0.00006 0.00000 2.78981 R23 2.63818 -0.00000 -0.00004 0.00003 -0.00001 2.63817 R24 2.63528 0.00001 0.00018 -0.00012 0.00006 2.63534 R25 2.62388 -0.00000 0.00004 -0.00003 0.00001 2.62389 R26 2.04689 0.00001 -0.00009 0.00008 -0.00001 2.04688 R27 2.64008 -0.00002 0.00017 -0.00018 -0.00001 2.64007 R28 2.60127 0.00002 -0.00011 0.00019 0.00008 2.60134 R29 2.05708 0.00001 -0.00010 0.00008 -0.00002 2.05706 R30 2.58445 0.00002 -0.00017 0.00016 -0.00001 2.58444 R31 2.61006 0.00000 0.00002 -0.00004 -0.00002 2.61003 R32 2.05016 0.00001 -0.00010 0.00008 -0.00002 2.05014 R33 2.64639 0.00001 -0.00011 0.00014 0.00002 2.64641 R34 2.04381 0.00001 -0.00012 0.00009 -0.00003 2.04378 R35 2.76963 -0.00001 0.00006 -0.00007 -0.00001 2.76962 R36 2.65081 -0.00000 0.00003 -0.00002 0.00000 2.65081 R37 2.65183 -0.00002 0.00007 -0.00009 -0.00002 2.65181 R38 2.61642 0.00002 -0.00004 0.00008 0.00003 2.61646 R39 2.05091 0.00001 -0.00012 0.00008 -0.00004 2.05087 R40 2.65205 -0.00001 0.00005 -0.00005 -0.00000 2.65205 R41 2.04935 0.00000 -0.00011 0.00007 -0.00004 2.04931 R42 2.65287 -0.00000 0.00004 -0.00003 0.00002 2.65289 R43 2.69260 0.00001 -0.00009 0.00008 -0.00002 2.69258 R44 2.61540 0.00002 -0.00007 0.00009 0.00001 2.61541 R45 2.04975 0.00000 -0.00009 0.00006 -0.00004 2.04972 R46 2.04933 0.00001 -0.00011 0.00009 -0.00002 2.04931 A1 1.54858 0.00000 -0.00003 0.00004 0.00001 1.54858 A2 1.89206 -0.00001 0.00006 -0.00005 0.00001 1.89207 A3 1.78240 0.00002 -0.00019 0.00022 0.00004 1.78244 A4 1.77439 0.00005 -0.00027 0.00037 0.00010 1.77449 A5 1.91556 -0.00002 0.00011 -0.00017 -0.00006 1.91550 A6 2.10333 0.00003 -0.00021 0.00027 0.00005 2.10339 A7 2.25602 -0.00001 0.00010 -0.00008 0.00002 2.25604 A8 1.95419 -0.00000 -0.00000 -0.00002 -0.00002 1.95416 A9 2.02247 -0.00005 0.00030 -0.00039 -0.00009 2.02238 A10 2.14659 0.00002 -0.00012 0.00016 0.00004 2.14663 A11 2.11407 0.00003 -0.00018 0.00024 0.00005 2.11412 A12 1.92980 -0.00000 0.00005 -0.00002 0.00002 1.92982 A13 2.21796 0.00001 -0.00003 0.00008 0.00005 2.21801 A14 2.13542 -0.00001 -0.00001 -0.00005 -0.00007 2.13536 A15 1.94588 0.00001 -0.00015 0.00016 0.00001 1.94589 A16 1.88103 -0.00001 0.00009 -0.00012 -0.00004 1.88100 A17 1.91247 -0.00000 0.00013 -0.00007 0.00006 1.91253 A18 1.92668 0.00000 0.00007 -0.00003 0.00004 1.92672 A19 1.88531 -0.00000 -0.00007 0.00006 -0.00002 1.88529 A20 1.91249 -0.00000 -0.00007 0.00000 -0.00006 1.91243 A21 1.81951 -0.00000 -0.00011 0.00010 -0.00001 1.81950 A22 1.94065 -0.00002 0.00012 -0.00016 -0.00004 1.94061 A23 1.95762 0.00001 -0.00015 -0.00003 -0.00017 1.95745 A24 1.89836 0.00002 0.00013 0.00010 0.00022 1.89858 A25 1.93678 -0.00001 0.00018 -0.00012 0.00006 1.93684 A26 1.90892 0.00000 -0.00015 0.00010 -0.00004 1.90888 A27 2.09042 -0.00004 0.00017 -0.00013 0.00005 2.09047 A28 2.11730 0.00005 -0.00015 0.00023 0.00008 2.11738 A29 2.06887 -0.00001 -0.00005 -0.00006 -0.00011 2.06875 A30 2.08042 0.00001 0.00013 -0.00008 0.00005 2.08046 A31 2.12395 -0.00001 -0.00004 0.00006 0.00002 2.12396 A32 2.07717 -0.00001 -0.00008 0.00003 -0.00005 2.07712 A33 2.06830 -0.00000 0.00001 -0.00003 -0.00002 2.06829 A34 2.08721 0.00000 0.00010 -0.00006 0.00004 2.08725 A35 2.12687 0.00000 -0.00012 0.00010 -0.00002 2.12684 A36 2.05379 0.00001 -0.00011 0.00019 0.00008 2.05388 A37 2.07527 -0.00001 -0.00001 -0.00010 -0.00011 2.07516 A38 2.15324 -0.00000 0.00011 -0.00009 0.00002 2.15327 A39 2.11942 -0.00002 0.00027 -0.00044 -0.00017 2.11925 A40 2.06124 0.00001 0.00001 -0.00010 -0.00008 2.06115 A41 2.10528 -0.00002 0.00012 -0.00020 -0.00008 2.10520 A42 2.11487 0.00001 -0.00014 0.00031 0.00017 2.11504 A43 2.23364 0.00000 0.00010 -0.00013 -0.00002 2.23362 A44 2.04334 0.00000 -0.00003 0.00002 -0.00001 2.04333 A45 2.00601 -0.00000 -0.00007 0.00010 0.00003 2.00604 A46 1.96622 0.00000 -0.00002 0.00003 0.00001 1.96623 A47 2.18545 -0.00000 0.00005 -0.00007 -0.00002 2.18543 A48 2.13011 0.00000 -0.00003 0.00006 0.00002 2.13013 A49 1.95130 0.00001 0.00000 0.00002 0.00002 1.95132 A50 2.09883 -0.00000 0.00006 -0.00003 0.00002 2.09885 A51 2.23303 -0.00000 -0.00006 0.00001 -0.00005 2.23297 A52 2.00432 -0.00001 0.00005 -0.00006 -0.00002 2.00430 A53 2.09627 0.00001 0.00003 0.00003 0.00006 2.09633 A54 2.18258 0.00000 -0.00008 0.00004 -0.00005 2.18253 A55 2.12099 -0.00000 -0.00005 0.00002 -0.00003 2.12096 A56 2.08581 -0.00000 0.00004 -0.00004 -0.00000 2.08581 A57 2.07638 0.00001 0.00001 0.00002 0.00003 2.07641 A58 2.10794 -0.00000 0.00001 -0.00002 -0.00002 2.10792 A59 2.10252 0.00000 -0.00000 0.00001 0.00000 2.10253 A60 2.07272 0.00000 -0.00000 0.00002 0.00001 2.07273 A61 2.09106 -0.00000 -0.00003 0.00001 -0.00002 2.09105 A62 2.10156 0.00000 -0.00001 0.00001 0.00000 2.10157 A63 2.09056 0.00000 0.00004 -0.00002 0.00001 2.09057 A64 2.09195 0.00000 0.00004 -0.00001 0.00003 2.09198 A65 2.09433 -0.00000 -0.00004 0.00001 -0.00002 2.09430 A66 2.09691 -0.00000 -0.00000 -0.00000 -0.00001 2.09690 A67 2.09146 -0.00000 -0.00002 -0.00000 -0.00002 2.09144 A68 2.08983 0.00000 0.00003 -0.00002 0.00002 2.08984 A69 2.10190 0.00000 -0.00001 0.00002 0.00001 2.10191 A70 2.10758 0.00000 -0.00000 -0.00000 -0.00000 2.10758 A71 2.07476 0.00000 -0.00002 0.00003 0.00002 2.07478 A72 2.10084 -0.00000 0.00002 -0.00003 -0.00001 2.10083 A73 3.14088 0.00000 -0.00004 0.00002 -0.00002 3.14086 A74 3.14182 -0.00001 0.00007 -0.00033 -0.00026 3.14156 D1 -0.01387 -0.00001 -0.00005 -0.00025 -0.00030 -0.01417 D2 3.07144 -0.00001 -0.00011 -0.00002 -0.00013 3.07131 D3 0.00479 0.00002 -0.00008 0.00036 0.00028 0.00507 D4 3.13787 0.00000 -0.00018 -0.00005 -0.00023 3.13764 D5 -2.98124 -0.00001 0.00131 -0.00037 0.00095 -2.98029 D6 -0.93864 0.00001 0.00145 -0.00027 0.00118 -0.93746 D7 1.20508 0.00000 0.00124 -0.00027 0.00097 1.20605 D8 0.00394 -0.00002 0.00009 -0.00038 -0.00028 0.00365 D9 3.13525 -0.00000 0.00009 -0.00005 0.00004 3.13529 D10 -0.01258 0.00001 -0.00002 0.00013 0.00011 -0.01247 D11 3.13282 0.00001 0.00013 0.00006 0.00019 3.13301 D12 -0.01356 -0.00001 0.00010 -0.00033 -0.00024 -0.01380 D13 -3.02964 -0.00001 0.00012 -0.00040 -0.00028 -3.02992 D14 0.00596 0.00002 -0.00012 0.00045 0.00033 0.00629 D15 -3.12556 0.00000 -0.00011 0.00012 0.00001 -3.12555 D16 0.01741 0.00000 -0.00005 0.00013 0.00008 0.01749 D17 -3.12778 0.00000 -0.00019 0.00019 0.00001 -3.12777 D18 3.01926 0.00000 -0.00010 0.00024 0.00013 3.01939 D19 -0.12592 0.00000 -0.00025 0.00030 0.00005 -0.12587 D20 1.72099 -0.00000 -0.00024 0.00008 -0.00015 1.72084 D21 -0.39600 -0.00001 -0.00029 0.00010 -0.00019 -0.39620 D22 -2.47600 0.00000 -0.00034 0.00021 -0.00013 -2.47613 D23 -1.26785 0.00000 -0.00020 -0.00000 -0.00020 -1.26805 D24 2.89834 -0.00000 -0.00025 0.00001 -0.00024 2.89810 D25 0.81834 0.00000 -0.00030 0.00012 -0.00017 0.81817 D26 0.01929 0.00001 0.00018 0.00006 0.00024 0.01953 D27 -3.06805 0.00000 0.00023 -0.00016 0.00007 -3.06798 D28 -0.01596 0.00000 -0.00025 0.00023 -0.00002 -0.01598 D29 3.13168 -0.00000 -0.00013 0.00012 -0.00001 3.13167 D30 1.18840 -0.00000 0.00014 0.00002 0.00015 1.18855 D31 -0.88328 0.00001 -0.00000 0.00010 0.00010 -0.88318 D32 -2.98395 -0.00000 -0.00001 -0.00001 -0.00003 -2.98398 D33 -3.00457 -0.00000 0.00019 -0.00005 0.00015 -3.00442 D34 1.20693 0.00001 0.00006 0.00004 0.00009 1.20703 D35 -0.89373 -0.00000 0.00005 -0.00008 -0.00003 -0.89377 D36 -0.91382 -0.00000 0.00011 -0.00003 0.00008 -0.91373 D37 -2.98550 0.00001 -0.00002 0.00006 0.00003 -2.98547 D38 1.19702 -0.00000 -0.00004 -0.00006 -0.00010 1.19692 D39 -0.08809 0.00000 0.00003 -0.00002 0.00001 -0.08808 D40 -3.10476 -0.00000 0.00030 -0.00042 -0.00012 -3.10488 D41 1.90579 -0.00000 0.00003 0.00008 0.00011 1.90590 D42 -1.11088 -0.00001 0.00030 -0.00033 -0.00003 -1.11090 D43 -2.25959 0.00000 0.00024 0.00005 0.00030 -2.25930 D44 1.00693 0.00000 0.00051 -0.00035 0.00016 1.00709 D45 0.21068 0.00000 -0.00019 -0.00028 -0.00046 0.21022 D46 -2.95347 -0.00000 -0.00016 -0.00033 -0.00049 -2.95396 D47 -1.81656 0.00001 -0.00007 -0.00031 -0.00038 -1.81695 D48 1.30247 0.00001 -0.00004 -0.00037 -0.00041 1.30206 D49 2.37223 -0.00002 -0.00025 -0.00042 -0.00067 2.37156 D50 -0.79192 -0.00002 -0.00022 -0.00048 -0.00070 -0.79262 D51 -3.03769 -0.00000 -0.00009 -0.00007 -0.00016 -3.03786 D52 0.04156 -0.00000 -0.00009 0.00008 -0.00001 0.04155 D53 -0.01757 0.00000 -0.00036 0.00034 -0.00002 -0.01759 D54 3.06168 0.00001 -0.00036 0.00049 0.00014 3.06181 D55 -0.00931 -0.00000 0.00041 -0.00026 0.00015 -0.00916 D56 3.06829 0.00000 0.00023 0.00006 0.00029 3.06859 D57 -3.02748 -0.00001 0.00066 -0.00065 0.00000 -3.02748 D58 0.05013 -0.00000 0.00048 -0.00033 0.00015 0.05028 D59 -3.13764 -0.00000 0.00022 -0.00025 -0.00004 -3.13768 D60 -0.03935 -0.00000 -0.00007 -0.00004 -0.00011 -0.03946 D61 0.06460 -0.00001 0.00021 -0.00040 -0.00019 0.06441 D62 -3.12029 -0.00001 -0.00007 -0.00019 -0.00027 -3.12056 D63 -3.12214 0.00000 0.00009 -0.00004 0.00005 -3.12209 D64 0.06292 0.00000 0.00018 0.00003 0.00021 0.06313 D65 0.06322 -0.00000 0.00038 -0.00026 0.00012 0.06334 D66 -3.03491 0.00000 0.00047 -0.00019 0.00029 -3.03462 D67 -0.03031 0.00000 -0.00027 0.00027 0.00000 -0.03031 D68 3.06571 -0.00000 -0.00037 0.00020 -0.00017 3.06554 D69 3.05007 0.00000 -0.00035 0.00035 0.00001 3.05008 D70 -0.02593 -0.00000 -0.00016 0.00002 -0.00014 -0.02607 D71 0.03653 -0.00001 -0.00000 -0.00026 -0.00026 0.03627 D72 3.11684 -0.00000 -0.00006 -0.00001 -0.00007 3.11677 D73 -3.08291 -0.00001 -0.00003 -0.00020 -0.00023 -3.08314 D74 -0.00260 0.00000 -0.00009 0.00005 -0.00005 -0.00265 D75 0.00515 -0.00001 0.00021 -0.00042 -0.00022 0.00493 D76 3.14034 -0.00001 0.00008 -0.00031 -0.00022 3.14012 D77 -3.12713 0.00000 0.00031 0.00003 0.00034 -3.12679 D78 0.00807 0.00001 0.00019 0.00015 0.00034 0.00840 D79 -3.10363 0.00002 0.00188 0.00062 0.00250 -3.10113 D80 0.03573 0.00002 0.00179 0.00062 0.00241 0.03814 D81 0.04468 0.00001 0.00201 0.00049 0.00250 0.04718 D82 -3.09916 0.00001 0.00192 0.00050 0.00242 -3.09674 D83 3.14078 -0.00000 -0.00002 0.00001 -0.00001 3.14078 D84 0.00343 0.00000 0.00016 0.00004 0.00020 0.00363 D85 0.00142 0.00000 0.00007 0.00000 0.00007 0.00149 D86 -3.13594 0.00000 0.00025 0.00003 0.00029 -3.13565 D87 -3.14078 0.00000 0.00002 -0.00002 -0.00000 -3.14079 D88 0.00089 0.00000 0.00002 0.00001 0.00003 0.00093 D89 -0.00138 -0.00000 -0.00007 -0.00001 -0.00008 -0.00146 D90 3.14030 -0.00000 -0.00007 0.00002 -0.00005 3.14025 D91 -0.00060 -0.00000 -0.00003 -0.00000 -0.00003 -0.00062 D92 -3.14057 0.00000 0.00003 0.00001 0.00004 -3.14053 D93 3.13683 -0.00000 -0.00020 -0.00003 -0.00024 3.13660 D94 -0.00315 -0.00000 -0.00015 -0.00002 -0.00017 -0.00331 D95 -0.00030 0.00000 -0.00002 0.00001 -0.00001 -0.00031 D96 -3.14075 0.00000 0.00002 0.00001 0.00003 -3.14072 D97 3.13969 -0.00000 -0.00007 -0.00001 -0.00008 3.13961 D98 -0.00076 -0.00000 -0.00004 0.00000 -0.00004 -0.00080 D99 0.00034 -0.00000 0.00002 -0.00002 0.00000 0.00034 D100 -3.14110 -0.00000 0.00001 -0.00003 -0.00001 -3.14111 D101 3.14079 -0.00000 -0.00002 -0.00002 -0.00004 3.14075 D102 -0.00065 -0.00000 -0.00002 -0.00004 -0.00006 -0.00071 D103 0.00051 0.00000 0.00003 0.00002 0.00004 0.00055 D104 -3.14117 -0.00000 0.00002 -0.00001 0.00001 -3.14116 D105 -3.14124 0.00000 0.00003 0.00003 0.00006 -3.14118 D106 0.00027 0.00000 0.00002 0.00000 0.00003 0.00029 Item Value Threshold Converged? Maximum Force 0.000065 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.007394 0.000006 NO RMS Displacement 0.001299 0.000004 NO Predicted change in Energy=-1.480441D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190116 5.354435 7.778424 2 9 0 0.037959 7.361067 1.079458 3 9 0 2.834806 10.169411 4.824370 4 8 0 2.576258 5.935224 5.055372 5 1 0 1.625964 5.757362 5.055243 6 7 0 4.936018 6.176542 1.638980 7 7 0 4.789997 8.220144 2.630450 8 7 0 4.642976 7.224302 3.547564 9 7 0 1.779430 7.733949 8.789436 10 7 0 0.065145 9.105116 16.074690 11 6 0 4.966070 7.531182 1.512634 12 6 0 4.720555 6.023210 2.933715 13 6 0 4.287105 7.531194 4.911212 14 6 0 2.769563 7.335871 5.159818 15 6 0 1.976196 8.099385 4.052131 16 6 0 1.294053 7.381329 3.068229 17 6 0 0.697114 8.068265 2.019555 18 6 0 0.719342 9.463123 1.944224 19 6 0 1.423441 10.144561 2.911094 20 6 0 2.051078 9.486812 3.932778 21 6 0 2.380398 7.854180 6.486232 22 6 0 2.096720 7.134218 7.630265 23 6 0 1.815052 5.509385 9.422262 24 6 0 1.631897 6.848186 9.790017 25 6 0 1.296611 7.312132 11.139231 26 6 0 1.182867 6.418871 12.214801 27 6 0 0.866278 6.874236 13.483440 28 6 0 0.656606 8.244799 13.700545 29 6 0 0.769161 9.147168 12.631032 30 6 0 1.086065 8.680681 11.367123 31 6 0 0.331667 8.717887 15.004695 32 1 0 5.131643 8.030899 0.568205 33 1 0 4.617781 5.091778 3.471092 34 1 0 1.266181 6.298527 3.070325 35 1 0 0.151577 9.956552 1.157388 36 1 0 2.324148 8.931807 6.598215 37 1 0 1.734953 4.630959 10.048074 38 1 0 1.346068 5.356152 12.067116 39 1 0 0.780810 6.178545 14.310931 40 1 0 0.607136 10.206081 12.801160 41 1 0 1.175619 9.370045 10.534787 42 1 0 4.573467 8.563291 5.105107 43 1 0 4.829110 6.867135 5.589580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.316727 0.000000 3 F 5.685600 5.452845 0.000000 4 O 2.810949 4.927868 4.248358 0.000000 5 H 2.810041 4.571705 4.580478 0.966796 0.000000 6 N 6.775589 5.070222 5.523116 4.159139 4.775251 7 N 6.439977 5.072027 3.526429 4.000218 4.685725 8 N 5.235752 5.226513 3.684207 2.864704 3.677957 9 N 2.617804 7.912997 4.771482 4.220614 4.227842 10 N 9.349392 15.096338 11.635009 11.737941 11.622040 11 C 7.190568 4.950037 4.740267 4.561718 5.181971 12 C 5.506503 5.211031 4.931694 3.017810 3.761389 13 C 4.166119 5.724205 3.012789 2.344120 3.201390 14 C 3.334508 4.910360 2.854072 1.417776 1.952036 15 C 4.633116 3.624730 2.370352 2.459707 2.571763 16 C 5.205493 2.352317 3.637493 2.772004 2.587596 17 C 6.538998 1.348479 4.105062 4.158994 3.926631 18 C 7.285765 2.372918 3.642702 5.057019 4.922708 19 C 6.871971 3.608641 2.377645 4.862657 4.887320 20 C 5.646668 4.088139 1.369346 3.761624 3.917837 21 C 2.820406 5.912984 2.885926 2.401690 2.648310 22 C 1.788379 6.870446 4.198835 2.880559 2.957716 23 C 1.693189 8.728641 6.625432 4.453146 4.378140 24 C 2.566984 8.870035 6.093864 4.913470 4.858809 25 C 3.990734 10.138325 7.099828 6.367631 6.288140 26 C 4.672153 11.233628 8.450675 7.309779 7.203694 27 C 6.050583 12.441137 9.471683 8.650902 8.535751 28 C 6.765898 12.667104 9.339976 9.151952 9.048107 29 C 6.320739 11.711689 8.139769 8.424536 8.343709 30 C 5.016134 10.424776 6.934120 7.042472 6.976899 31 C 8.184476 13.994265 10.583555 10.572154 10.460952 32 H 8.234276 5.162914 5.288066 5.572837 6.131253 33 H 4.951328 5.643081 5.549119 2.718301 3.450146 34 H 4.889904 2.569255 4.530012 2.405972 2.088588 35 H 8.317045 2.599139 4.548823 6.102822 5.916104 36 H 3.769409 6.176614 2.222377 3.379857 3.597961 37 H 2.425264 9.527295 7.692282 5.228382 5.119475 38 H 4.370961 11.245419 8.822764 7.142356 7.028917 39 H 6.733421 13.304964 10.494796 9.431237 9.303733 40 H 7.160459 12.075445 8.282091 9.061727 8.990459 41 H 4.975124 9.733114 6.000062 6.616931 6.578730 42 H 4.808715 6.182397 2.383564 3.301220 4.069828 43 H 3.747478 6.598507 3.932915 2.495832 3.431801 6 7 8 9 10 6 N 0.000000 7 N 2.276103 0.000000 8 N 2.196900 1.361769 0.000000 9 N 7.969855 6.872627 5.994736 0.000000 10 N 15.514241 14.277779 13.469331 7.608797 0.000000 11 C 1.360851 1.324833 2.083148 7.946549 15.445057 12 C 1.321467 2.218854 1.351093 6.772467 14.277822 13 C 3.600510 2.435041 1.442346 4.622788 12.038497 14 C 4.293468 3.355859 2.474164 3.783247 11.383256 15 C 4.275649 3.154875 2.851679 4.755451 12.214971 16 C 4.093675 3.621725 3.386696 5.752577 13.177620 17 C 4.657442 4.141009 4.314732 6.863998 14.107490 18 C 5.354918 4.311164 4.793529 7.139380 14.150131 19 C 5.449922 3.887910 4.392996 6.363386 13.274248 20 C 4.954016 3.286667 3.461976 5.170440 12.309169 21 C 5.730752 4.561486 3.761885 2.383352 9.943025 22 C 6.698825 5.781966 4.812482 1.343141 8.906180 23 C 8.412194 7.894759 6.741675 2.313099 7.761846 24 C 8.820869 7.944512 6.940914 1.344435 6.858976 25 C 10.236681 9.242705 8.296945 2.435689 5.393519 26 C 11.224654 10.397872 9.367074 3.717317 4.833627 27 C 12.543556 11.618711 10.635207 4.858665 3.511867 28 C 12.964274 11.816621 10.955162 5.063664 2.593556 29 C 12.124872 10.818416 10.060479 4.216122 3.515137 30 C 10.757770 9.500561 8.713103 2.832230 4.835660 31 C 14.363176 13.162310 12.332236 6.457058 1.168704 32 H 2.150225 2.098903 3.125056 8.883364 16.348530 33 H 2.152818 3.243919 2.134044 6.581952 13.988711 34 H 3.940981 4.037744 3.533774 5.918792 13.357879 35 H 6.116476 5.167201 5.775015 8.114064 14.941831 36 H 6.245587 4.725467 4.195117 2.555979 9.743546 37 H 9.129541 8.788440 7.578830 3.348835 7.689371 38 H 11.059240 10.445753 9.324288 4.072457 5.635259 39 H 13.335821 12.517003 11.483032 5.822666 3.491108 40 H 12.632129 11.175134 10.526541 4.855887 3.495980 41 H 10.172239 8.767243 8.089998 2.467316 5.656311 42 H 4.223986 2.507701 2.055156 4.697737 11.872248 43 H 4.011930 3.254014 2.081356 4.504553 11.732069 11 12 13 14 15 11 C 0.000000 12 C 2.086559 0.000000 13 C 3.465736 2.524359 0.000000 14 C 4.262011 3.238052 1.550125 0.000000 15 C 3.963741 3.618406 2.530051 1.561843 0.000000 16 C 3.990745 3.688293 3.518154 2.560067 1.396062 17 C 4.332368 4.605000 4.640923 3.833106 2.401747 18 C 4.685442 5.368594 5.026360 4.366766 2.807621 19 C 4.619055 5.277974 4.362422 3.841555 2.406294 20 C 4.263656 4.485619 3.127553 2.578448 1.394563 21 C 5.614865 4.631324 2.494101 1.476302 2.479587 22 C 6.768764 5.493308 3.514061 2.568364 3.707980 23 C 8.750931 7.127917 5.527055 4.734509 5.964258 24 C 8.949763 7.565003 5.596371 4.792793 5.882803 25 C 10.304576 8.984165 6.912255 6.158209 7.163002 26 C 11.405535 9.940339 8.013487 7.289121 8.371539 27 C 12.670441 11.263942 9.252932 8.550923 9.575098 28 C 12.947042 11.720741 9.536358 8.845041 9.739319 29 C 11.993507 10.927514 8.636140 7.943642 8.726529 30 C 10.653015 9.560023 7.297038 6.570640 7.391843 31 C 14.315085 13.123726 10.905601 10.235962 11.092595 32 H 1.081239 3.129768 4.452489 5.210124 4.700987 33 H 3.147627 1.080232 2.852025 3.362091 4.044908 34 H 4.199407 3.468020 3.746240 2.775288 2.170520 35 H 5.402589 6.285068 6.089019 5.453555 3.893308 36 H 5.899545 5.256545 2.942940 2.194172 2.701211 37 H 9.576280 7.840044 6.427456 5.681726 6.931054 38 H 11.368036 9.759669 8.036633 7.325052 8.494844 39 H 13.533013 12.041045 10.123166 9.435964 10.505311 40 H 12.392990 11.479682 9.107605 8.444188 9.102637 41 H 9.957318 9.030181 6.684857 5.963960 6.654346 42 H 3.758357 3.344935 1.088496 2.182572 2.840737 43 H 4.132941 2.788836 1.093127 2.155491 3.467175 16 17 18 19 20 16 C 0.000000 17 C 1.388501 0.000000 18 C 2.434655 1.397067 0.000000 19 C 2.770719 2.373478 1.376572 0.000000 20 C 2.398665 2.739694 2.393414 1.367626 0.000000 21 C 3.617524 4.778126 5.096827 4.352381 3.048618 22 C 4.638697 5.857595 6.296986 5.637912 4.382716 23 C 6.644498 7.911873 8.529577 8.002095 6.783073 24 C 6.751356 7.921016 8.320284 7.630801 6.437804 25 C 8.071299 9.170586 9.460875 8.702929 7.565146 26 C 9.197742 10.339221 10.722270 10.024849 8.874568 27 C 10.436319 11.527142 11.826979 11.080611 9.972184 28 C 10.686349 11.682394 11.819447 10.982230 9.944668 29 C 9.738629 10.666427 10.691593 9.792858 8.798766 30 C 8.402571 9.375680 9.462437 8.588433 7.539933 31 C 12.049555 13.006515 13.087459 12.226305 11.230983 32 H 4.625923 4.666140 4.838708 4.869031 4.788519 33 H 4.056047 5.132063 6.052917 6.004001 5.110523 34 H 1.083163 2.135399 3.403205 3.852540 3.394857 35 H 3.404165 2.146292 1.088550 2.174505 3.395814 36 H 3.990724 4.935289 4.951498 3.984584 2.736267 37 H 7.515129 8.794845 9.489660 9.024041 7.815119 38 H 9.224099 10.427377 10.942254 10.332840 9.150238 39 H 11.318501 12.436076 12.795612 12.087123 10.966507 40 H 10.157806 10.991878 10.882906 9.923887 9.013907 41 H 7.727775 8.627443 8.603175 7.666941 6.660825 42 H 4.037384 4.979137 5.065093 4.151720 2.930818 43 H 4.372440 5.591170 6.076015 5.432715 4.162351 21 22 23 24 25 21 C 0.000000 22 C 1.381170 0.000000 23 C 3.799731 2.435297 0.000000 24 C 3.533734 2.227645 1.400421 0.000000 25 C 4.808203 3.603425 2.542964 1.465620 0.000000 26 C 6.025835 4.729145 3.004180 2.503101 1.402748 27 C 7.225910 5.986755 4.388184 3.772032 2.423273 28 C 7.427675 6.336846 5.208473 4.265437 2.799964 29 C 6.482782 5.551760 4.962213 3.755129 2.423020 30 C 5.116786 4.168582 3.790914 2.478555 1.403278 31 C 8.803834 7.746330 6.607456 5.690276 4.224816 32 H 6.528678 7.738701 9.785303 9.934227 11.268128 33 H 4.661311 5.275039 6.591366 7.206198 8.646416 34 H 3.915349 4.709696 6.424260 6.752047 8.132378 35 H 6.146885 7.324431 9.531663 9.293846 10.389478 36 H 1.084889 2.085228 4.466251 3.874053 4.929504 37 H 4.846903 3.498997 1.081521 2.234571 2.927705 38 H 6.201310 4.838454 2.690479 2.737342 2.165474 39 H 8.160414 6.875771 5.041480 4.648810 3.407455 40 H 6.968085 6.196237 5.910581 4.625211 3.407686 41 H 4.487776 3.779364 4.068327 2.668828 2.148254 42 H 2.686987 3.814833 5.964313 5.791615 6.979530 43 H 2.788267 3.420773 5.061372 5.278845 6.593574 26 27 28 29 30 26 C 0.000000 27 C 1.384569 0.000000 28 C 2.412136 1.403403 0.000000 29 C 2.790699 2.429455 1.403850 0.000000 30 C 2.417377 2.791120 2.412320 1.384017 0.000000 31 C 3.713963 2.449301 1.424853 2.451522 3.715163 32 H 12.403011 13.650440 13.875521 12.875912 11.550132 33 H 9.487479 10.839652 11.413771 10.731382 9.364857 34 H 9.145647 10.436682 10.824100 9.988439 8.633884 35 H 11.655262 12.725684 12.669488 11.518725 10.331496 36 H 6.258067 7.332483 7.327739 6.233718 4.933396 37 H 2.862889 4.193880 5.250068 5.291556 4.308270 38 H 1.085273 2.130904 3.389356 3.875903 3.407358 39 H 2.147829 1.084450 2.158102 3.411000 3.875548 40 H 3.875338 3.410843 2.158232 1.084663 2.147715 41 H 3.395868 3.875475 3.399643 2.146887 1.084447 42 H 8.163483 9.316256 9.451179 8.452999 7.168584 43 H 7.575592 8.832730 9.224723 8.441788 7.118943 31 32 33 34 35 31 C 0.000000 32 H 15.229051 0.000000 33 H 12.827449 4.162841 0.000000 34 H 12.212936 4.919707 3.584700 0.000000 35 H 13.903763 5.371809 6.997588 4.275841 0.000000 36 H 8.642028 6.712279 5.457607 4.527634 5.947501 37 H 6.575734 10.628500 7.195814 7.189542 10.483955 38 H 4.578171 12.397976 9.201392 9.046364 11.900112 39 H 2.670448 14.533530 11.550131 11.251721 13.699817 40 H 2.673232 13.223002 11.370644 10.506783 11.655352 41 H 4.595394 10.806304 8.946946 8.072213 9.451363 42 H 10.771193 4.602009 3.837105 4.495291 6.089235 43 H 10.597013 5.163340 2.772101 4.400502 7.146197 36 37 38 39 40 36 H 0.000000 37 H 5.544905 0.000000 38 H 6.606877 2.180290 0.000000 39 H 8.333567 4.634368 2.455719 0.000000 40 H 6.561130 6.319291 4.960510 4.304720 0.000000 41 H 4.124048 4.796735 4.299816 4.959920 2.481648 42 H 2.724814 6.924833 8.316935 10.238089 8.812478 43 H 3.399272 5.869622 7.508204 9.639755 8.998918 41 42 43 41 H 0.000000 42 H 6.455823 0.000000 43 H 6.638346 1.782417 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): 0.3452997 0.0570125 0.0542899 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 2809.6057084434 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14576.chk" B after Tr= -0.002346 0.001116 -0.000524 Rot= 1.000000 -0.000017 0.000003 0.000081 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 3.11D-15 for 2514. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2884 547. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2514. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2664 631. Error on total polarization charges = 0.00791 SCF Done: E(RM06L) = -1754.61121733 A.U. after 10 cycles NFock= 10 Conv=0.80D-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 -0.000005433 0.000010392 0.000015147 2 9 -0.000002746 -0.000009417 -0.000013659 3 9 -0.000020431 -0.000012953 -0.000019191 4 8 0.000049607 0.000037617 -0.000027125 5 1 -0.000036064 -0.000002270 0.000003794 6 7 0.000010865 0.000007236 -0.000008372 7 7 0.000005948 -0.000009284 0.000000421 8 7 0.000012977 -0.000007533 -0.000019521 9 7 0.000009434 0.000002521 0.000007759 10 7 0.000003492 0.000001638 -0.000007968 11 6 -0.000011681 0.000001349 0.000007074 12 6 -0.000003434 0.000018816 0.000027099 13 6 -0.000029183 -0.000004802 0.000000575 14 6 -0.000020337 -0.000044537 0.000025432 15 6 0.000008421 0.000026886 -0.000017107 16 6 0.000001030 0.000004211 -0.000004029 17 6 0.000009214 0.000025503 0.000024539 18 6 0.000005518 -0.000034982 0.000007273 19 6 -0.000010853 0.000011550 -0.000024260 20 6 0.000031865 -0.000014744 0.000048254 21 6 0.000015097 -0.000009775 -0.000018346 22 6 -0.000006681 -0.000014419 0.000007721 23 6 0.000002367 0.000009071 -0.000025204 24 6 -0.000004502 0.000009569 0.000015529 25 6 -0.000003298 0.000010561 -0.000004440 26 6 0.000002391 0.000019653 -0.000005244 27 6 -0.000003332 0.000024898 -0.000012132 28 6 0.000006818 -0.000001946 -0.000018120 29 6 -0.000001159 -0.000014709 0.000012044 30 6 -0.000006849 -0.000029483 -0.000006580 31 6 -0.000018023 0.000007796 0.000020614 32 1 0.000006507 0.000005021 -0.000016161 33 1 -0.000003384 -0.000021477 0.000013645 34 1 -0.000001818 -0.000018065 -0.000002726 35 1 -0.000003614 0.000008084 -0.000012127 36 1 0.000000893 0.000017464 0.000004980 37 1 -0.000005459 -0.000014036 0.000012598 38 1 0.000005868 -0.000019385 -0.000004524 39 1 -0.000003387 -0.000008132 0.000013577 40 1 -0.000005637 0.000017141 0.000002543 41 1 -0.000000103 0.000013609 -0.000012255 42 1 0.000005190 0.000016743 0.000004690 43 1 0.000013905 -0.000015382 0.000003783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049607 RMS 0.000015851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036549 RMS 0.000008886 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= -1.72D-07 DEPred=-1.48D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 5.64D-03 DXMaxT set to 3.43D-01 ITU= 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00219 0.00581 0.00994 0.01109 0.01177 Eigenvalues --- 0.01368 0.01532 0.01565 0.01676 0.01768 Eigenvalues --- 0.01792 0.01802 0.01829 0.01999 0.02045 Eigenvalues --- 0.02048 0.02117 0.02123 0.02127 0.02138 Eigenvalues --- 0.02168 0.02170 0.02172 0.02189 0.02206 Eigenvalues --- 0.02213 0.02238 0.02276 0.02306 0.02318 Eigenvalues --- 0.02359 0.02448 0.02476 0.02485 0.03526 Eigenvalues --- 0.04391 0.05172 0.05506 0.07087 0.07184 Eigenvalues --- 0.08314 0.08439 0.09323 0.12652 0.14208 Eigenvalues --- 0.15789 0.15926 0.15998 0.16000 0.16000 Eigenvalues --- 0.16002 0.16005 0.16012 0.16060 0.16097 Eigenvalues --- 0.16513 0.17528 0.20745 0.22045 0.22553 Eigenvalues --- 0.22899 0.22995 0.23477 0.23647 0.23671 Eigenvalues --- 0.23920 0.24142 0.24847 0.24919 0.24985 Eigenvalues --- 0.24998 0.25170 0.25309 0.26002 0.26106 Eigenvalues --- 0.26484 0.26997 0.28126 0.32735 0.34181 Eigenvalues --- 0.34289 0.34485 0.34838 0.34979 0.35051 Eigenvalues --- 0.35140 0.35173 0.35277 0.35438 0.35502 Eigenvalues --- 0.35606 0.36184 0.36441 0.37346 0.38198 Eigenvalues --- 0.40177 0.41359 0.41482 0.42263 0.42286 Eigenvalues --- 0.43583 0.44127 0.44761 0.45171 0.45740 Eigenvalues --- 0.46144 0.46536 0.46700 0.47345 0.48577 Eigenvalues --- 0.48911 0.49461 0.50961 0.51202 0.52181 Eigenvalues --- 0.53145 0.53736 0.54795 0.55920 0.58790 Eigenvalues --- 0.59833 0.65950 1.22558 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.02274092D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.77985 -0.33888 -0.28060 -0.10758 -0.03151 RFO-DIIS coefs: -0.01923 -0.00787 0.00582 Iteration 1 RMS(Cart)= 0.00168135 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37955 -0.00001 0.00003 -0.00005 -0.00003 3.37952 R2 3.19966 -0.00001 -0.00005 -0.00003 -0.00008 3.19958 R3 2.54826 0.00002 -0.00006 0.00006 -0.00000 2.54825 R4 2.58769 -0.00003 0.00005 -0.00001 0.00005 2.58774 R5 1.82698 0.00004 -0.00013 0.00011 -0.00003 1.82695 R6 2.67921 -0.00004 0.00022 -0.00016 0.00006 2.67926 R7 2.57164 0.00000 0.00003 -0.00001 0.00002 2.57166 R8 2.49721 0.00002 -0.00000 0.00004 0.00004 2.49725 R9 2.57337 0.00000 0.00003 -0.00001 0.00002 2.57339 R10 2.50357 -0.00000 -0.00001 0.00000 -0.00001 2.50357 R11 2.55319 -0.00002 -0.00000 -0.00004 -0.00004 2.55316 R12 2.72564 0.00000 -0.00000 0.00002 0.00001 2.72565 R13 2.53817 0.00000 -0.00000 0.00003 0.00002 2.53819 R14 2.54061 -0.00001 0.00003 -0.00004 -0.00001 2.54060 R15 2.20853 -0.00001 0.00002 -0.00001 0.00000 2.20853 R16 2.04325 0.00002 -0.00007 0.00007 0.00001 2.04325 R17 2.04134 0.00002 -0.00009 0.00009 0.00001 2.04135 R18 2.92931 -0.00001 -0.00008 0.00001 -0.00007 2.92924 R19 2.05696 0.00002 -0.00008 0.00008 0.00000 2.05696 R20 2.06571 0.00002 -0.00008 0.00008 -0.00001 2.06570 R21 2.95146 0.00000 -0.00013 0.00000 -0.00013 2.95133 R22 2.78981 0.00000 0.00001 0.00002 0.00003 2.78984 R23 2.63817 0.00001 -0.00003 0.00003 -0.00000 2.63817 R24 2.63534 -0.00002 0.00013 -0.00009 0.00004 2.63538 R25 2.62389 -0.00001 0.00003 -0.00002 0.00000 2.62389 R26 2.04688 0.00002 -0.00005 0.00006 0.00002 2.04690 R27 2.64007 -0.00002 0.00006 -0.00008 -0.00002 2.64006 R28 2.60134 0.00000 0.00003 0.00002 0.00005 2.60140 R29 2.05706 0.00002 -0.00006 0.00006 0.00001 2.05707 R30 2.58444 0.00003 -0.00008 0.00008 0.00000 2.58444 R31 2.61003 0.00001 -0.00003 0.00002 -0.00000 2.61003 R32 2.05014 0.00002 -0.00005 0.00007 0.00001 2.05016 R33 2.64641 0.00000 -0.00002 0.00004 0.00002 2.64643 R34 2.04378 0.00002 -0.00007 0.00008 0.00000 2.04378 R35 2.76962 -0.00001 0.00001 -0.00004 -0.00003 2.76959 R36 2.65081 -0.00001 0.00001 -0.00002 -0.00001 2.65080 R37 2.65181 -0.00001 0.00002 -0.00003 -0.00002 2.65179 R38 2.61646 0.00001 0.00001 0.00001 0.00002 2.61648 R39 2.05087 0.00002 -0.00008 0.00009 0.00001 2.05088 R40 2.65205 -0.00001 0.00001 -0.00002 -0.00001 2.65204 R41 2.04931 0.00002 -0.00008 0.00007 -0.00001 2.04931 R42 2.65289 -0.00001 0.00003 -0.00003 0.00001 2.65290 R43 2.69258 0.00002 -0.00005 0.00006 0.00001 2.69259 R44 2.61541 0.00001 -0.00002 0.00003 0.00002 2.61543 R45 2.04972 0.00002 -0.00007 0.00007 -0.00001 2.04971 R46 2.04931 0.00002 -0.00006 0.00007 0.00001 2.04931 A1 1.54858 0.00000 -0.00001 0.00002 0.00001 1.54859 A2 1.89207 -0.00001 0.00004 -0.00007 -0.00003 1.89204 A3 1.78244 0.00001 -0.00002 0.00005 0.00003 1.78247 A4 1.77449 0.00000 0.00001 0.00003 0.00004 1.77453 A5 1.91550 0.00001 -0.00003 0.00003 -0.00000 1.91550 A6 2.10339 0.00001 -0.00002 0.00005 0.00003 2.10342 A7 2.25604 -0.00002 0.00006 -0.00008 -0.00002 2.25602 A8 1.95416 0.00000 -0.00003 0.00001 -0.00002 1.95414 A9 2.02238 -0.00001 0.00000 -0.00006 -0.00005 2.02233 A10 2.14663 0.00000 0.00001 0.00001 0.00002 2.14665 A11 2.11412 0.00001 -0.00001 0.00004 0.00003 2.11416 A12 1.92982 -0.00001 0.00004 -0.00005 -0.00001 1.92980 A13 2.21801 0.00000 0.00003 0.00001 0.00005 2.21805 A14 2.13536 0.00000 -0.00007 0.00004 -0.00003 2.13533 A15 1.94589 -0.00000 -0.00003 -0.00000 -0.00003 1.94586 A16 1.88100 0.00000 -0.00000 0.00002 0.00001 1.88101 A17 1.91253 -0.00001 0.00010 -0.00012 -0.00001 1.91252 A18 1.92672 -0.00000 0.00006 -0.00002 0.00004 1.92677 A19 1.88529 0.00001 -0.00005 0.00006 0.00001 1.88530 A20 1.91243 0.00000 -0.00009 0.00006 -0.00003 1.91240 A21 1.81950 -0.00000 -0.00004 0.00001 -0.00002 1.81947 A22 1.94061 -0.00001 0.00002 -0.00009 -0.00006 1.94055 A23 1.95745 0.00002 -0.00026 0.00029 0.00003 1.95748 A24 1.89858 0.00000 0.00026 -0.00015 0.00011 1.89869 A25 1.93684 -0.00001 0.00013 -0.00012 0.00000 1.93684 A26 1.90888 0.00000 -0.00009 0.00004 -0.00005 1.90883 A27 2.09047 -0.00001 0.00011 -0.00006 0.00005 2.09052 A28 2.11738 0.00001 0.00002 0.00002 0.00003 2.11742 A29 2.06875 0.00001 -0.00012 0.00004 -0.00008 2.06867 A30 2.08046 -0.00000 0.00009 -0.00007 0.00002 2.08048 A31 2.12396 0.00001 -0.00000 0.00005 0.00005 2.12401 A32 2.07712 -0.00000 -0.00008 0.00001 -0.00007 2.07705 A33 2.06829 -0.00000 -0.00001 -0.00001 -0.00002 2.06827 A34 2.08725 -0.00000 0.00007 -0.00004 0.00003 2.08727 A35 2.12684 0.00001 -0.00006 0.00006 -0.00001 2.12684 A36 2.05388 0.00000 0.00003 0.00003 0.00007 2.05394 A37 2.07516 0.00000 -0.00010 0.00003 -0.00007 2.07509 A38 2.15327 -0.00000 0.00006 -0.00006 0.00000 2.15327 A39 2.11925 -0.00000 -0.00005 -0.00008 -0.00014 2.11911 A40 2.06115 0.00001 -0.00007 -0.00001 -0.00008 2.06107 A41 2.10520 0.00000 -0.00003 -0.00002 -0.00005 2.10515 A42 2.11504 -0.00001 0.00010 0.00003 0.00013 2.11517 A43 2.23362 0.00003 -0.00003 0.00014 0.00011 2.23373 A44 2.04333 -0.00001 0.00000 -0.00006 -0.00006 2.04327 A45 2.00604 -0.00002 0.00003 -0.00008 -0.00005 2.00599 A46 1.96623 -0.00000 0.00001 -0.00001 0.00000 1.96623 A47 2.18543 0.00002 -0.00004 0.00008 0.00005 2.18547 A48 2.13013 -0.00001 0.00002 -0.00007 -0.00005 2.13008 A49 1.95132 -0.00000 0.00003 -0.00001 0.00002 1.95134 A50 2.09885 0.00000 0.00004 0.00001 0.00005 2.09890 A51 2.23297 -0.00000 -0.00007 0.00000 -0.00007 2.23291 A52 2.00430 -0.00000 0.00000 -0.00001 -0.00001 2.00429 A53 2.09633 -0.00000 0.00007 -0.00002 0.00005 2.09638 A54 2.18253 0.00000 -0.00007 0.00003 -0.00005 2.18249 A55 2.12096 -0.00001 -0.00005 -0.00001 -0.00005 2.12091 A56 2.08581 0.00000 0.00002 0.00000 0.00002 2.08582 A57 2.07641 0.00000 0.00003 0.00000 0.00004 2.07645 A58 2.10792 -0.00000 -0.00001 -0.00001 -0.00003 2.10789 A59 2.10253 -0.00000 0.00000 -0.00001 -0.00001 2.10252 A60 2.07273 0.00000 0.00001 0.00002 0.00003 2.07276 A61 2.09105 0.00000 -0.00003 0.00002 -0.00001 2.09104 A62 2.10157 -0.00000 -0.00000 -0.00000 -0.00000 2.10156 A63 2.09057 -0.00000 0.00003 -0.00002 0.00001 2.09058 A64 2.09198 -0.00000 0.00004 -0.00002 0.00002 2.09200 A65 2.09430 0.00000 -0.00004 0.00002 -0.00002 2.09428 A66 2.09690 0.00000 -0.00001 0.00000 -0.00000 2.09690 A67 2.09144 -0.00000 -0.00003 0.00001 -0.00002 2.09142 A68 2.08984 -0.00000 0.00003 -0.00002 0.00001 2.08985 A69 2.10191 0.00000 0.00000 0.00001 0.00001 2.10192 A70 2.10758 -0.00000 -0.00000 -0.00000 -0.00001 2.10757 A71 2.07478 0.00000 0.00001 0.00001 0.00002 2.07480 A72 2.10083 -0.00000 -0.00000 -0.00001 -0.00002 2.10082 A73 3.14086 0.00000 -0.00002 0.00002 -0.00000 3.14085 A74 3.14156 0.00001 -0.00013 0.00057 0.00043 3.14199 D1 -0.01417 -0.00000 0.00010 -0.00009 0.00001 -0.01416 D2 3.07131 -0.00000 0.00013 -0.00021 -0.00008 3.07123 D3 0.00507 0.00000 -0.00017 0.00014 -0.00003 0.00504 D4 3.13764 -0.00000 -0.00039 -0.00000 -0.00039 3.13726 D5 -2.98029 -0.00000 0.00130 -0.00028 0.00102 -2.97927 D6 -0.93746 -0.00001 0.00160 -0.00050 0.00110 -0.93636 D7 1.20605 0.00000 0.00131 -0.00029 0.00101 1.20706 D8 0.00365 0.00000 -0.00004 0.00021 0.00017 0.00383 D9 3.13529 -0.00000 0.00005 -0.00007 -0.00002 3.13528 D10 -0.01247 -0.00000 0.00002 -0.00011 -0.00009 -0.01257 D11 3.13301 -0.00000 0.00016 -0.00020 -0.00004 3.13297 D12 -0.01380 0.00000 -0.00002 0.00012 0.00010 -0.01370 D13 -3.02992 0.00000 -0.00010 0.00016 0.00006 -3.02987 D14 0.00629 -0.00000 0.00004 -0.00021 -0.00017 0.00612 D15 -3.12555 0.00000 -0.00005 0.00006 0.00001 -3.12554 D16 0.01749 0.00000 0.00000 -0.00001 -0.00000 0.01749 D17 -3.12777 0.00000 -0.00014 0.00008 -0.00006 -3.12783 D18 3.01939 0.00000 0.00008 -0.00003 0.00005 3.01944 D19 -0.12587 0.00000 -0.00006 0.00005 -0.00000 -0.12587 D20 1.72084 -0.00000 -0.00019 0.00003 -0.00016 1.72068 D21 -0.39620 -0.00000 -0.00025 0.00004 -0.00021 -0.39640 D22 -2.47613 0.00000 -0.00020 0.00003 -0.00017 -2.47630 D23 -1.26805 -0.00000 -0.00028 0.00006 -0.00022 -1.26826 D24 2.89810 -0.00000 -0.00034 0.00007 -0.00026 2.89784 D25 0.81817 0.00000 -0.00029 0.00006 -0.00023 0.81794 D26 0.01953 -0.00000 0.00001 0.00001 0.00002 0.01955 D27 -3.06798 0.00000 -0.00002 0.00012 0.00010 -3.06788 D28 -0.01598 0.00000 -0.00015 0.00010 -0.00005 -0.01603 D29 3.13167 0.00000 0.00001 0.00009 0.00010 3.13177 D30 1.18855 -0.00001 0.00027 -0.00018 0.00008 1.18864 D31 -0.88318 0.00000 0.00013 -0.00002 0.00012 -0.88306 D32 -2.98398 0.00000 -0.00000 0.00010 0.00010 -2.98388 D33 -3.00442 -0.00001 0.00029 -0.00018 0.00011 -3.00431 D34 1.20703 0.00000 0.00016 -0.00001 0.00014 1.20717 D35 -0.89377 0.00001 0.00002 0.00011 0.00013 -0.89364 D36 -0.91373 -0.00001 0.00019 -0.00008 0.00011 -0.91362 D37 -2.98547 0.00001 0.00006 0.00009 0.00014 -2.98532 D38 1.19692 0.00001 -0.00008 0.00021 0.00013 1.19705 D39 -0.08808 0.00001 0.00000 -0.00003 -0.00003 -0.08810 D40 -3.10488 0.00001 -0.00002 -0.00004 -0.00006 -3.10494 D41 1.90590 -0.00000 0.00012 -0.00015 -0.00003 1.90587 D42 -1.11090 -0.00000 0.00010 -0.00016 -0.00006 -1.11097 D43 -2.25930 -0.00001 0.00039 -0.00037 0.00001 -2.25928 D44 1.00709 -0.00001 0.00036 -0.00038 -0.00002 1.00707 D45 0.21022 0.00000 -0.00048 0.00018 -0.00030 0.20991 D46 -2.95396 0.00000 -0.00049 0.00009 -0.00040 -2.95436 D47 -1.81695 -0.00000 -0.00035 0.00006 -0.00029 -1.81724 D48 1.30206 -0.00000 -0.00036 -0.00002 -0.00038 1.30168 D49 2.37156 0.00000 -0.00070 0.00030 -0.00040 2.37116 D50 -0.79262 0.00000 -0.00071 0.00022 -0.00049 -0.79311 D51 -3.03786 -0.00000 -0.00018 0.00008 -0.00010 -3.03796 D52 0.04155 -0.00000 -0.00004 0.00001 -0.00003 0.04152 D53 -0.01759 0.00000 -0.00015 0.00009 -0.00006 -0.01766 D54 3.06181 0.00000 -0.00001 0.00002 0.00001 3.06183 D55 -0.00916 -0.00000 0.00030 -0.00014 0.00017 -0.00900 D56 3.06859 -0.00000 0.00035 -0.00018 0.00017 3.06876 D57 -3.02748 -0.00000 0.00027 -0.00014 0.00013 -3.02735 D58 0.05028 -0.00000 0.00031 -0.00018 0.00013 0.05041 D59 -3.13768 -0.00000 0.00004 -0.00013 -0.00009 -3.13777 D60 -0.03946 0.00000 -0.00013 0.00008 -0.00005 -0.03951 D61 0.06441 -0.00000 -0.00010 -0.00007 -0.00017 0.06424 D62 -3.12056 0.00000 -0.00027 0.00014 -0.00013 -3.12068 D63 -3.12209 0.00000 0.00008 0.00006 0.00014 -3.12194 D64 0.06313 0.00000 0.00026 -0.00005 0.00021 0.06334 D65 0.06334 -0.00000 0.00026 -0.00015 0.00010 0.06344 D66 -3.03462 -0.00000 0.00043 -0.00026 0.00017 -3.03446 D67 -0.03031 0.00000 -0.00010 0.00006 -0.00004 -0.03035 D68 3.06554 0.00000 -0.00028 0.00018 -0.00011 3.06544 D69 3.05008 0.00000 -0.00014 0.00006 -0.00008 3.05000 D70 -0.02607 0.00000 -0.00019 0.00011 -0.00008 -0.02615 D71 0.03627 0.00000 -0.00016 0.00009 -0.00007 0.03620 D72 3.11677 -0.00000 -0.00012 -0.00004 -0.00016 3.11661 D73 -3.08314 0.00000 -0.00015 0.00017 0.00002 -3.08312 D74 -0.00265 0.00000 -0.00011 0.00004 -0.00007 -0.00271 D75 0.00493 -0.00000 0.00023 -0.00018 0.00005 0.00498 D76 3.14012 -0.00000 0.00006 -0.00016 -0.00010 3.14001 D77 -3.12679 0.00000 0.00046 -0.00002 0.00044 -3.12634 D78 0.00840 0.00000 0.00029 -0.00000 0.00029 0.00869 D79 -3.10113 0.00001 0.00283 0.00026 0.00309 -3.09805 D80 0.03814 0.00001 0.00273 0.00030 0.00302 0.04116 D81 0.04718 0.00001 0.00300 0.00025 0.00325 0.05043 D82 -3.09674 0.00001 0.00290 0.00028 0.00319 -3.09355 D83 3.14078 0.00000 -0.00001 0.00003 0.00001 3.14079 D84 0.00363 0.00000 0.00024 0.00004 0.00028 0.00391 D85 0.00149 0.00000 0.00008 -0.00001 0.00007 0.00157 D86 -3.13565 0.00000 0.00034 0.00000 0.00034 -3.13531 D87 -3.14079 -0.00000 -0.00000 -0.00002 -0.00002 -3.14081 D88 0.00093 -0.00000 0.00003 -0.00003 0.00001 0.00093 D89 -0.00146 -0.00000 -0.00010 0.00001 -0.00008 -0.00154 D90 3.14025 -0.00000 -0.00006 0.00001 -0.00005 3.14020 D91 -0.00062 0.00000 -0.00003 0.00001 -0.00002 -0.00064 D92 -3.14053 0.00000 0.00005 0.00001 0.00006 -3.14047 D93 3.13660 -0.00000 -0.00028 -0.00000 -0.00028 3.13631 D94 -0.00331 -0.00000 -0.00020 -0.00000 -0.00020 -0.00352 D95 -0.00031 -0.00000 -0.00002 -0.00001 -0.00003 -0.00034 D96 -3.14072 -0.00000 0.00003 -0.00003 0.00000 -3.14072 D97 3.13961 -0.00000 -0.00009 -0.00001 -0.00011 3.13951 D98 -0.00080 -0.00000 -0.00005 -0.00003 -0.00008 -0.00087 D99 0.00034 0.00000 0.00001 0.00001 0.00002 0.00036 D100 -3.14111 -0.00000 -0.00001 -0.00001 -0.00002 -3.14113 D101 3.14075 0.00000 -0.00004 0.00003 -0.00001 3.14074 D102 -0.00071 -0.00000 -0.00005 0.00001 -0.00004 -0.00075 D103 0.00055 -0.00000 0.00005 -0.00002 0.00004 0.00058 D104 -3.14116 -0.00000 0.00002 -0.00001 0.00001 -3.14116 D105 -3.14118 0.00000 0.00007 0.00001 0.00007 -3.14111 D106 0.00029 0.00000 0.00003 0.00001 0.00004 0.00034 Item Value Threshold Converged? Maximum Force 0.000037 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.009915 0.000006 NO RMS Displacement 0.001681 0.000004 NO Predicted change in Energy=-9.514432D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188545 5.354217 7.778252 2 9 0 0.037963 7.362216 1.079620 3 9 0 2.835958 10.169140 4.824669 4 8 0 2.575978 5.935058 5.055134 5 1 0 1.625617 5.757630 5.054032 6 7 0 4.935854 6.176190 1.638763 7 7 0 4.790309 8.219646 2.630534 8 7 0 4.643084 7.223695 3.547515 9 7 0 1.779601 7.733964 8.789417 10 7 0 0.065798 9.105275 16.074797 11 6 0 4.966082 7.530852 1.512572 12 6 0 4.720384 6.022694 2.933498 13 6 0 4.287361 7.530433 4.911244 14 6 0 2.769778 7.335650 5.159791 15 6 0 1.976608 8.099496 4.052287 16 6 0 1.294182 7.381820 3.068304 17 6 0 0.697289 8.069103 2.019828 18 6 0 0.719792 9.463965 1.944807 19 6 0 1.424203 10.145132 2.911680 20 6 0 2.051827 9.486939 3.933089 21 6 0 2.380771 7.853946 6.486276 22 6 0 2.096468 7.134063 7.630203 23 6 0 1.813574 5.509322 9.422052 24 6 0 1.631430 6.848237 9.789929 25 6 0 1.296352 7.312237 11.139158 26 6 0 1.185579 6.419311 12.215310 27 6 0 0.869122 6.874695 13.483989 28 6 0 0.656622 8.244913 13.700505 29 6 0 0.766252 9.146950 12.630404 30 6 0 1.083060 8.680447 11.366469 31 6 0 0.331812 8.718000 15.004691 32 1 0 5.131721 8.030675 0.568205 33 1 0 4.617461 5.091219 3.470779 34 1 0 1.265956 6.299018 3.070165 35 1 0 0.151906 9.957623 1.158196 36 1 0 2.325294 8.931601 6.598431 37 1 0 1.732452 4.630917 10.047763 38 1 0 1.351262 5.356907 12.068093 39 1 0 0.786007 6.179291 14.311958 40 1 0 0.602026 10.205593 12.800090 41 1 0 1.170372 9.369555 10.533679 42 1 0 4.574175 8.562359 5.105386 43 1 0 4.829114 6.866000 5.589439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.316334 0.000000 3 F 5.685620 5.452797 0.000000 4 O 2.811201 4.927780 4.248312 0.000000 5 H 2.810872 4.570700 4.580279 0.966782 0.000000 6 N 6.776184 5.070369 5.522972 4.159177 4.774613 7 N 6.440408 5.072013 3.526222 4.000161 4.685098 8 N 5.236301 5.226551 3.684083 2.864687 3.677506 9 N 2.617802 7.912804 4.771289 4.220799 4.228795 10 N 9.349287 15.096171 11.634903 11.738154 11.623125 11 C 7.191050 4.949974 4.740041 4.561678 5.181212 12 C 5.507151 5.211166 4.931592 3.017863 3.760918 13 C 4.166615 5.724249 3.012779 2.344091 3.201266 14 C 3.334703 4.910328 2.854006 1.417805 1.952034 15 C 4.632957 3.624732 2.370334 2.459622 2.571192 16 C 5.205254 2.352304 3.637451 2.771934 2.586689 17 C 6.538646 1.348478 4.105021 4.158931 3.925697 18 C 7.285351 2.372928 3.642670 5.056950 4.921862 19 C 6.871725 3.608702 2.377637 4.862685 4.886759 20 C 5.646535 4.088079 1.369370 3.761593 3.917386 21 C 2.820425 5.912909 2.885872 2.401750 2.648796 22 C 1.788365 6.870199 4.198756 2.880716 2.958535 23 C 1.693145 8.728241 6.625337 4.453367 4.379107 24 C 2.566967 8.869769 6.093692 4.913690 4.859854 25 C 3.990682 10.138065 7.099652 6.367842 6.289196 26 C 4.672029 11.234309 8.450239 7.309982 7.205231 27 C 6.050469 12.441740 9.471306 8.651120 8.537230 28 C 6.765796 12.666832 9.339840 9.152147 9.049145 29 C 6.320691 11.710521 8.139905 8.424730 8.344305 30 C 5.016095 10.423494 6.934262 7.042650 6.977398 31 C 8.184370 13.994003 10.583449 10.572357 10.461995 32 H 8.234712 5.162825 5.287821 5.572788 6.130428 33 H 4.952082 5.643303 5.549059 2.718437 3.449916 34 H 4.889775 2.569169 4.530015 2.405977 2.087627 35 H 8.316513 2.599095 4.548835 6.102727 5.915176 36 H 3.769398 6.176741 2.222275 3.379923 3.598446 37 H 2.425255 9.526745 7.692226 5.228638 5.120375 38 H 4.370788 11.246891 8.822079 7.142533 7.030853 39 H 6.733289 13.306151 10.494276 9.431460 9.305478 40 H 7.160430 12.073623 8.282458 9.061915 8.990747 41 H 4.975138 9.730930 6.000525 6.617095 6.578737 42 H 4.809118 6.182585 2.383683 3.301216 4.069784 43 H 3.748198 6.598472 3.932973 2.495748 3.431841 6 7 8 9 10 6 N 0.000000 7 N 2.276072 0.000000 8 N 2.196888 1.361781 0.000000 9 N 7.969972 6.872560 5.994785 0.000000 10 N 15.514383 14.277729 13.469399 7.608836 0.000000 11 C 1.360862 1.324830 2.083186 7.946533 15.445064 12 C 1.321487 2.218845 1.351072 6.772624 14.277998 13 C 3.600507 2.435079 1.442354 4.622825 12.038548 14 C 4.293469 3.355762 2.474115 3.783290 11.383340 15 C 4.275669 3.154795 2.851652 4.755294 12.214890 16 C 4.093765 3.621671 3.386708 5.752458 13.177560 17 C 4.657657 4.141067 4.314839 6.863749 14.107253 18 C 5.355213 4.311341 4.793715 7.138963 14.149664 19 C 5.450185 3.888085 4.393207 6.363005 13.273817 20 C 4.954049 3.286634 3.462015 5.170198 12.308983 21 C 5.730768 4.561399 3.761860 2.383329 9.943071 22 C 6.699029 5.782038 4.812653 1.343154 8.906204 23 C 8.412665 7.895031 6.742061 2.313095 7.761741 24 C 8.821132 7.944571 6.941092 1.344429 6.858935 25 C 10.236899 9.242717 8.297078 2.435707 5.393494 26 C 11.224394 10.397270 9.366539 3.717246 4.833627 27 C 12.543349 11.618179 10.634760 4.858634 3.511852 28 C 12.964454 11.816609 10.955271 5.063688 2.593561 29 C 12.125477 10.818980 10.061194 4.216230 3.515141 30 C 10.758420 9.501189 8.713894 2.832348 4.835665 31 C 14.363358 13.162306 12.332352 6.457093 1.168706 32 H 2.150249 2.098921 3.125102 8.883303 16.348478 33 H 2.152863 3.243908 2.134010 6.582208 13.988980 34 H 3.941085 4.037716 3.533820 5.918846 13.357991 35 H 6.116890 5.167506 5.775282 8.113543 14.941182 36 H 6.245448 4.725186 4.194899 2.555883 9.743563 37 H 9.130221 8.788899 7.579413 3.348814 7.689132 38 H 11.058547 10.444608 9.323156 4.072295 5.635278 39 H 13.335333 12.516115 11.482206 5.822602 3.491086 40 H 12.633027 11.176116 10.527678 4.856041 3.495990 41 H 10.173297 8.768462 8.091411 2.467543 5.656317 42 H 4.223990 2.507799 2.055172 4.697656 11.872161 43 H 4.011867 3.254072 2.081348 4.504747 11.732274 11 12 13 14 15 11 C 0.000000 12 C 2.086609 0.000000 13 C 3.465781 2.524335 0.000000 14 C 4.261932 3.238070 1.550089 0.000000 15 C 3.963643 3.618439 2.530063 1.561776 0.000000 16 C 3.990660 3.688395 3.518187 2.560046 1.396062 17 C 4.332392 4.605201 4.641020 3.833084 2.401764 18 C 4.685588 5.368854 5.026514 4.366726 2.807639 19 C 4.619185 5.278236 4.362634 3.841584 2.406400 20 C 4.263574 4.485685 3.127669 2.578429 1.394584 21 C 5.614798 4.631361 2.494087 1.476319 2.479505 22 C 6.768865 5.493552 3.514237 2.568446 3.707817 23 C 8.751272 7.128424 5.527377 4.734624 5.964055 24 C 8.949889 7.565303 5.596510 4.792868 5.882629 25 C 10.304653 8.984419 6.912356 6.158276 7.162839 26 C 11.405101 9.940030 8.012804 7.289013 8.371600 27 C 12.670062 11.263703 9.252368 8.550862 9.575159 28 C 12.947086 11.720958 9.536449 8.845110 9.739179 29 C 11.994022 10.928227 8.636942 7.943864 8.726180 30 C 10.653578 9.560794 7.297945 6.570871 7.391426 31 C 14.315134 13.123945 10.905703 10.236045 11.092477 32 H 1.081243 3.129823 4.452546 5.210038 4.700883 33 H 3.147685 1.080236 2.851959 3.362167 4.044996 34 H 4.199338 3.468155 3.746311 2.775360 2.170555 35 H 5.402878 6.285407 6.089221 5.453509 3.893319 36 H 5.899307 5.256418 2.942716 2.194153 2.701264 37 H 9.576819 7.840762 6.427953 5.681891 6.930828 38 H 11.367145 9.758846 8.035258 7.324769 8.495056 39 H 13.532332 12.040481 10.122178 9.435818 10.505501 40 H 12.393841 11.480730 9.108900 8.444518 9.102152 41 H 9.958344 9.031434 6.686536 5.964355 6.653683 42 H 3.758445 3.344902 1.088496 2.182573 2.840883 43 H 4.132994 2.788730 1.093122 2.155466 3.467152 16 17 18 19 20 16 C 0.000000 17 C 1.388503 0.000000 18 C 2.434645 1.397059 0.000000 19 C 2.770800 2.373542 1.376600 0.000000 20 C 2.398626 2.739635 2.393348 1.367628 0.000000 21 C 3.617473 4.778029 5.096662 4.352275 3.048547 22 C 4.638531 5.857329 6.296619 5.637635 4.382541 23 C 6.644255 7.911478 8.529053 8.001705 6.782839 24 C 6.751199 7.920707 8.319799 7.630384 6.437550 25 C 8.071155 9.170273 9.460362 8.702473 7.564886 26 C 9.198148 10.339637 10.722411 10.024780 8.874453 27 C 10.436683 11.527495 11.827060 11.080505 9.972077 28 C 10.686211 11.682070 11.818905 10.981746 9.944427 29 C 9.737975 10.665404 10.690400 9.791980 8.798386 30 C 8.401818 9.374553 9.461161 8.587498 7.539501 31 C 12.049434 13.006202 13.086923 12.225831 11.230765 32 H 4.625821 4.666142 4.838851 4.869137 4.788412 33 H 4.056233 5.132329 6.053208 6.004292 5.110632 34 H 1.083171 2.135367 3.403177 3.852629 3.394859 35 H 3.404125 2.146243 1.088554 2.174536 3.395773 36 H 3.990841 4.935373 4.951491 3.984564 2.736280 37 H 7.514811 8.794340 9.489032 9.023594 7.814869 38 H 9.224951 10.428389 10.942924 10.333069 9.150204 39 H 11.319190 12.436869 12.796089 12.087246 10.966483 40 H 10.156792 10.990346 10.881225 9.922715 9.013439 41 H 7.726463 8.625580 8.601201 7.665560 6.660220 42 H 4.037540 4.979379 5.065414 4.152088 2.931103 43 H 4.372407 5.591204 6.076125 5.432911 4.162468 21 22 23 24 25 21 C 0.000000 22 C 1.381169 0.000000 23 C 3.799703 2.435269 0.000000 24 C 3.533706 2.227638 1.400430 0.000000 25 C 4.808193 3.603429 2.542926 1.465603 0.000000 26 C 6.025652 4.729038 3.004122 2.503045 1.402744 27 C 7.225787 5.986691 4.388117 3.771988 2.423263 28 C 7.427694 6.336853 5.208374 4.265391 2.799935 29 C 6.482966 5.551865 4.962131 3.755118 2.423013 30 C 5.116975 4.168691 3.790837 2.478544 1.403269 31 C 8.803875 7.746350 6.607351 5.690234 4.224790 32 H 6.528593 7.738765 9.785597 9.934303 11.268152 33 H 4.661401 5.275360 6.591983 7.206605 8.646775 34 H 3.915409 4.709670 6.424171 6.752069 8.132416 35 H 6.146685 7.323980 9.530993 9.293228 10.388813 36 H 1.084896 2.085200 4.466171 3.873953 4.929429 37 H 4.846897 3.498977 1.081522 2.234545 2.927593 38 H 6.200948 4.838231 2.690445 2.737260 2.165467 39 H 8.160210 6.875663 5.041422 4.648760 3.407444 40 H 6.968387 6.196401 5.910495 4.625211 3.407681 41 H 4.488163 3.779583 4.068270 2.668854 2.148263 42 H 2.686955 3.814940 5.964525 5.791624 6.979494 43 H 2.788321 3.421100 5.061913 5.279167 6.593854 26 27 28 29 30 26 C 0.000000 27 C 1.384582 0.000000 28 C 2.412140 1.403401 0.000000 29 C 2.790726 2.429472 1.403853 0.000000 30 C 2.417391 2.791130 2.412315 1.384025 0.000000 31 C 3.713965 2.449287 1.424856 2.451525 3.715164 32 H 12.402563 13.650037 13.875507 12.876336 11.550600 33 H 9.487279 10.839521 11.414084 10.732171 9.365707 34 H 9.146289 10.437271 10.824136 9.987922 8.633267 35 H 11.655381 12.725723 12.668765 11.517212 10.329911 36 H 6.257786 7.332273 7.327719 6.233915 4.933600 37 H 2.862811 4.193749 5.249847 5.291326 4.308061 38 H 1.085277 2.130939 3.389376 3.875933 3.407364 39 H 2.147836 1.084447 2.158103 3.411013 3.875555 40 H 3.875362 3.410856 2.158238 1.084660 2.147727 41 H 3.395888 3.875489 3.399639 2.146887 1.084450 42 H 8.162491 9.315397 9.451141 8.453871 7.169588 43 H 7.574763 8.832074 9.224991 8.443031 7.120338 31 32 33 34 35 31 C 0.000000 32 H 15.229040 0.000000 33 H 12.827761 4.162907 0.000000 34 H 12.212985 4.919612 3.584949 0.000000 35 H 13.903038 5.372130 6.997936 4.275760 0.000000 36 H 8.642037 6.712028 5.457542 4.527841 5.947477 37 H 6.575498 10.628988 7.196657 7.189370 10.483144 38 H 4.578191 12.397109 9.200677 9.047516 11.900877 39 H 2.670433 14.532845 11.549679 11.252670 13.700340 40 H 2.673240 13.223744 11.371745 10.505882 11.653231 41 H 4.595395 10.807199 8.948247 8.071020 9.448956 42 H 10.771171 4.602124 3.837007 4.495459 6.089625 43 H 10.597291 5.163413 2.771889 4.400489 7.146350 36 37 38 39 40 36 H 0.000000 37 H 5.544839 0.000000 38 H 6.606389 2.180390 0.000000 39 H 8.333254 4.634283 2.455760 0.000000 40 H 6.561500 6.319033 4.960537 4.304729 0.000000 41 H 4.124540 4.796533 4.299824 4.959930 2.481652 42 H 2.724516 6.925223 8.315130 10.236708 8.814004 43 H 3.399100 5.870396 7.506381 9.638496 9.000813 41 42 43 41 H 0.000000 42 H 6.457849 0.000000 43 H 6.640759 1.782396 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): 0.3452913 0.0570140 0.0542898 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 2809.6027130097 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14576.chk" B after Tr= -0.002825 0.001387 -0.000619 Rot= 1.000000 -0.000021 0.000006 0.000102 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1780. 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 3.55D-15 for 1780. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2091 710. Error on total polarization charges = 0.00791 SCF Done: E(RM06L) = -1754.61121742 A.U. after 11 cycles NFock= 11 Conv=0.10D-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 -0.000000517 0.000009903 -0.000014406 2 9 -0.000008539 -0.000007162 -0.000011767 3 9 -0.000024585 -0.000016189 -0.000023871 4 8 0.000058514 0.000048411 -0.000014033 5 1 -0.000047790 -0.000007802 0.000017156 6 7 -0.000009431 -0.000001245 -0.000006939 7 7 -0.000015016 0.000005822 0.000010179 8 7 0.000022885 0.000009982 -0.000024884 9 7 0.000001961 -0.000000005 0.000009780 10 7 -0.000010644 -0.000002199 -0.000016030 11 6 0.000010634 -0.000023743 0.000034778 12 6 0.000007028 0.000018653 0.000002284 13 6 -0.000015371 0.000006657 -0.000008803 14 6 -0.000030186 -0.000074960 0.000037334 15 6 -0.000003542 0.000059489 -0.000040898 16 6 -0.000006632 -0.000008270 -0.000003878 17 6 0.000021511 0.000024022 0.000029181 18 6 0.000004417 -0.000022286 0.000007601 19 6 -0.000021799 -0.000012848 -0.000034522 20 6 0.000047437 -0.000011492 0.000066580 21 6 0.000019841 -0.000009963 -0.000016123 22 6 -0.000000592 -0.000009651 0.000004496 23 6 -0.000004239 0.000011164 -0.000005694 24 6 0.000000416 0.000004764 0.000002345 25 6 -0.000002116 0.000006345 -0.000005309 26 6 -0.000001392 0.000026039 0.000007870 27 6 -0.000002120 0.000020039 -0.000025013 28 6 -0.000007869 0.000000909 -0.000017073 29 6 -0.000001095 -0.000024581 0.000006165 30 6 -0.000005051 -0.000018352 0.000001508 31 6 0.000011346 0.000013505 0.000031414 32 1 0.000005057 0.000003558 -0.000012521 33 1 -0.000002724 -0.000021646 0.000007213 34 1 0.000002407 -0.000013399 -0.000006395 35 1 0.000000666 0.000011407 -0.000012154 36 1 -0.000002617 0.000014827 0.000002574 37 1 -0.000002268 -0.000012767 0.000012317 38 1 0.000004592 -0.000020134 -0.000005209 39 1 -0.000004085 -0.000009031 0.000015598 40 1 -0.000006111 0.000019207 0.000002770 41 1 0.000000642 0.000011574 -0.000012263 42 1 0.000002658 0.000019269 0.000003477 43 1 0.000014318 -0.000017819 0.000005166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074960 RMS 0.000019619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049045 RMS 0.000009262 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= -8.53D-08 DEPred=-9.51D-08 R= 8.97D-01 Trust test= 8.97D-01 RLast= 6.75D-03 DXMaxT set to 3.43D-01 ITU= 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00153 0.00585 0.00996 0.01108 0.01179 Eigenvalues --- 0.01399 0.01525 0.01571 0.01677 0.01770 Eigenvalues --- 0.01800 0.01828 0.01987 0.02007 0.02048 Eigenvalues --- 0.02051 0.02118 0.02125 0.02127 0.02155 Eigenvalues --- 0.02170 0.02172 0.02190 0.02206 0.02212 Eigenvalues --- 0.02220 0.02259 0.02293 0.02315 0.02323 Eigenvalues --- 0.02406 0.02449 0.02478 0.02489 0.03466 Eigenvalues --- 0.04857 0.05203 0.05512 0.07097 0.07251 Eigenvalues --- 0.08276 0.08416 0.09317 0.12656 0.14456 Eigenvalues --- 0.15792 0.15934 0.15998 0.16000 0.16002 Eigenvalues --- 0.16003 0.16007 0.16010 0.16084 0.16147 Eigenvalues --- 0.16620 0.17453 0.20870 0.22046 0.22603 Eigenvalues --- 0.22967 0.23463 0.23579 0.23668 0.23849 Eigenvalues --- 0.23899 0.24129 0.24786 0.24924 0.24984 Eigenvalues --- 0.24999 0.25110 0.25446 0.25917 0.26104 Eigenvalues --- 0.26531 0.27695 0.29549 0.32820 0.34179 Eigenvalues --- 0.34327 0.34592 0.34847 0.34966 0.35056 Eigenvalues --- 0.35141 0.35196 0.35358 0.35444 0.35598 Eigenvalues --- 0.35642 0.36206 0.36469 0.36983 0.38488 Eigenvalues --- 0.40258 0.41419 0.41481 0.42046 0.42288 Eigenvalues --- 0.43605 0.44203 0.44837 0.45189 0.45575 Eigenvalues --- 0.46206 0.46534 0.46717 0.47017 0.48698 Eigenvalues --- 0.49083 0.49609 0.50974 0.51283 0.52116 Eigenvalues --- 0.53196 0.53742 0.54821 0.55913 0.57635 Eigenvalues --- 0.59289 0.66965 1.22632 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.07693520D-07. 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 9 DidBck=F Rises=F RFO-DIIS coefs: 1.04496 0.42729 -0.41678 -0.06884 0.01337 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00083567 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37952 -0.00001 -0.00003 -0.00001 -0.00003 3.37949 R2 3.19958 0.00001 -0.00005 0.00003 -0.00002 3.19956 R3 2.54825 0.00002 0.00000 0.00001 0.00001 2.54827 R4 2.58774 -0.00004 0.00005 -0.00009 -0.00004 2.58770 R5 1.82695 0.00005 -0.00004 0.00008 0.00003 1.82699 R6 2.67926 -0.00004 0.00004 -0.00006 -0.00003 2.67924 R7 2.57166 -0.00001 0.00001 -0.00000 0.00000 2.57166 R8 2.49725 -0.00001 0.00003 -0.00002 0.00001 2.49726 R9 2.57339 -0.00002 0.00002 -0.00002 -0.00001 2.57339 R10 2.50357 0.00000 0.00000 -0.00000 -0.00000 2.50356 R11 2.55316 -0.00000 -0.00002 0.00000 -0.00002 2.55314 R12 2.72565 -0.00000 0.00002 -0.00001 0.00001 2.72566 R13 2.53819 0.00000 0.00002 -0.00001 0.00001 2.53820 R14 2.54060 -0.00001 -0.00000 -0.00000 -0.00001 2.54060 R15 2.20853 -0.00001 0.00001 -0.00001 -0.00000 2.20853 R16 2.04325 0.00001 -0.00001 0.00003 0.00002 2.04328 R17 2.04135 0.00002 -0.00002 0.00005 0.00003 2.04138 R18 2.92924 0.00001 -0.00001 -0.00000 -0.00001 2.92923 R19 2.05696 0.00002 -0.00002 0.00005 0.00003 2.05699 R20 2.06570 0.00002 -0.00002 0.00005 0.00003 2.06573 R21 2.95133 0.00003 -0.00008 0.00009 0.00001 2.95134 R22 2.78984 -0.00002 -0.00000 -0.00002 -0.00003 2.78981 R23 2.63817 0.00001 -0.00000 0.00002 0.00001 2.63819 R24 2.63538 -0.00003 0.00003 -0.00005 -0.00002 2.63536 R25 2.62389 -0.00001 0.00001 -0.00001 -0.00001 2.62388 R26 2.04690 0.00001 -0.00001 0.00003 0.00002 2.04692 R27 2.64006 -0.00002 -0.00001 -0.00002 -0.00003 2.64003 R28 2.60140 -0.00002 0.00005 -0.00004 0.00000 2.60140 R29 2.05707 0.00001 -0.00001 0.00003 0.00002 2.05709 R30 2.58444 0.00003 -0.00000 0.00004 0.00003 2.58447 R31 2.61003 -0.00000 -0.00001 0.00001 -0.00000 2.61003 R32 2.05016 0.00002 -0.00001 0.00003 0.00003 2.05018 R33 2.64643 0.00000 0.00002 -0.00001 0.00001 2.64644 R34 2.04378 0.00002 -0.00001 0.00004 0.00003 2.04381 R35 2.76959 -0.00001 -0.00001 -0.00002 -0.00002 2.76956 R36 2.65080 -0.00000 0.00000 -0.00001 -0.00001 2.65079 R37 2.65179 -0.00001 -0.00001 -0.00001 -0.00002 2.65178 R38 2.61648 -0.00000 0.00002 -0.00001 0.00001 2.61649 R39 2.05088 0.00002 -0.00002 0.00005 0.00004 2.05091 R40 2.65204 -0.00000 -0.00000 -0.00001 -0.00001 2.65203 R41 2.04931 0.00002 -0.00002 0.00004 0.00002 2.04933 R42 2.65290 -0.00001 0.00001 -0.00002 -0.00001 2.65289 R43 2.69259 0.00002 -0.00001 0.00003 0.00002 2.69261 R44 2.61543 0.00001 0.00001 0.00001 0.00002 2.61545 R45 2.04971 0.00002 -0.00002 0.00004 0.00002 2.04973 R46 2.04931 0.00002 -0.00001 0.00003 0.00003 2.04934 A1 1.54859 -0.00000 0.00000 -0.00000 -0.00000 1.54859 A2 1.89204 -0.00001 0.00001 -0.00003 -0.00003 1.89201 A3 1.78247 -0.00001 0.00002 -0.00003 -0.00001 1.78246 A4 1.77453 -0.00001 0.00006 -0.00007 -0.00001 1.77452 A5 1.91550 0.00001 -0.00004 0.00005 0.00002 1.91551 A6 2.10342 0.00000 0.00003 -0.00002 0.00002 2.10343 A7 2.25602 -0.00001 0.00001 -0.00005 -0.00004 2.25598 A8 1.95414 -0.00000 -0.00001 -0.00000 -0.00001 1.95413 A9 2.02233 0.00001 -0.00005 0.00006 0.00001 2.02234 A10 2.14665 -0.00001 0.00002 -0.00004 -0.00001 2.14664 A11 2.11416 -0.00001 0.00003 -0.00003 0.00001 2.11416 A12 1.92980 -0.00000 0.00001 -0.00002 -0.00001 1.92980 A13 2.21805 -0.00000 0.00003 -0.00002 0.00001 2.21806 A14 2.13533 0.00001 -0.00004 0.00004 0.00000 2.13533 A15 1.94586 0.00001 0.00001 -0.00000 0.00001 1.94587 A16 1.88101 0.00000 -0.00002 0.00003 0.00001 1.88102 A17 1.91252 -0.00001 0.00003 -0.00008 -0.00005 1.91246 A18 1.92677 -0.00000 0.00002 -0.00001 0.00001 1.92678 A19 1.88530 0.00000 -0.00001 0.00003 0.00002 1.88532 A20 1.91240 0.00000 -0.00003 0.00004 0.00000 1.91240 A21 1.81947 0.00001 0.00000 0.00002 0.00002 1.81950 A22 1.94055 0.00000 -0.00001 0.00003 0.00001 1.94056 A23 1.95748 -0.00000 -0.00009 0.00010 0.00001 1.95749 A24 1.89869 -0.00001 0.00011 -0.00014 -0.00002 1.89867 A25 1.93684 -0.00001 0.00003 -0.00007 -0.00005 1.93679 A26 1.90883 0.00001 -0.00003 0.00005 0.00002 1.90885 A27 2.09052 -0.00001 0.00004 -0.00003 0.00001 2.09053 A28 2.11742 -0.00001 0.00003 -0.00004 -0.00000 2.11741 A29 2.06867 0.00001 -0.00006 0.00006 -0.00000 2.06867 A30 2.08048 -0.00001 0.00002 -0.00002 -0.00000 2.08048 A31 2.12401 0.00001 0.00001 0.00003 0.00004 2.12405 A32 2.07705 -0.00000 -0.00003 -0.00001 -0.00004 2.07702 A33 2.06827 0.00000 -0.00001 0.00001 -0.00000 2.06826 A34 2.08727 -0.00001 0.00002 -0.00002 -0.00000 2.08727 A35 2.12684 0.00001 -0.00001 0.00002 0.00001 2.12685 A36 2.05394 -0.00001 0.00005 -0.00004 0.00001 2.05395 A37 2.07509 0.00001 -0.00006 0.00007 0.00001 2.07510 A38 2.15327 -0.00001 0.00001 -0.00002 -0.00001 2.15326 A39 2.11911 0.00001 -0.00010 0.00009 -0.00001 2.11910 A40 2.06107 0.00001 -0.00006 0.00005 -0.00000 2.06107 A41 2.10515 0.00001 -0.00004 0.00004 -0.00000 2.10515 A42 2.11517 -0.00002 0.00010 -0.00010 0.00000 2.11517 A43 2.23373 -0.00001 -0.00002 0.00001 -0.00000 2.23372 A44 2.04327 0.00001 -0.00001 0.00002 0.00001 2.04328 A45 2.00599 0.00001 0.00002 -0.00003 -0.00001 2.00598 A46 1.96623 0.00001 0.00001 0.00001 0.00001 1.96624 A47 2.18547 -0.00001 -0.00001 -0.00000 -0.00002 2.18546 A48 2.13008 0.00001 0.00001 -0.00001 0.00000 2.13008 A49 1.95134 -0.00000 0.00001 -0.00001 0.00000 1.95134 A50 2.09890 0.00000 0.00001 0.00001 0.00002 2.09892 A51 2.23291 -0.00000 -0.00003 0.00000 -0.00003 2.23288 A52 2.00429 0.00000 -0.00001 0.00001 -0.00000 2.00429 A53 2.09638 -0.00000 0.00004 -0.00002 0.00001 2.09640 A54 2.18249 0.00000 -0.00002 0.00002 -0.00001 2.18248 A55 2.12091 -0.00000 -0.00002 -0.00001 -0.00002 2.12089 A56 2.08582 0.00000 -0.00000 0.00001 0.00001 2.08583 A57 2.07645 -0.00000 0.00002 -0.00000 0.00001 2.07646 A58 2.10789 -0.00000 -0.00001 -0.00000 -0.00001 2.10788 A59 2.10252 -0.00000 0.00000 -0.00001 -0.00001 2.10250 A60 2.07276 0.00000 0.00001 0.00001 0.00002 2.07279 A61 2.09104 0.00000 -0.00001 0.00002 0.00001 2.09105 A62 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A63 2.09058 -0.00000 0.00001 -0.00001 -0.00001 2.09058 A64 2.09200 -0.00000 0.00002 -0.00002 -0.00000 2.09200 A65 2.09428 0.00000 -0.00001 0.00001 -0.00000 2.09428 A66 2.09690 0.00000 -0.00000 0.00001 0.00000 2.09690 A67 2.09142 0.00000 -0.00001 0.00001 -0.00000 2.09141 A68 2.08985 -0.00000 0.00001 -0.00001 -0.00000 2.08985 A69 2.10192 0.00000 0.00000 0.00000 0.00001 2.10193 A70 2.10757 -0.00000 -0.00000 -0.00000 -0.00000 2.10756 A71 2.07480 0.00000 0.00001 0.00000 0.00001 2.07481 A72 2.10082 -0.00000 -0.00001 -0.00000 -0.00001 2.10081 A73 3.14085 0.00000 -0.00005 0.00006 0.00001 3.14086 A74 3.14199 -0.00002 -0.00009 -0.00035 -0.00044 3.14155 D1 -0.01416 -0.00000 -0.00007 0.00008 0.00001 -0.01415 D2 3.07123 -0.00000 -0.00000 0.00001 0.00001 3.07124 D3 0.00504 0.00000 0.00006 -0.00008 -0.00002 0.00502 D4 3.13726 0.00000 -0.00016 -0.00002 -0.00017 3.13708 D5 -2.97927 -0.00001 0.00052 -0.00051 0.00001 -2.97927 D6 -0.93636 -0.00002 0.00065 -0.00065 -0.00000 -0.93636 D7 1.20706 -0.00000 0.00053 -0.00049 0.00005 1.20711 D8 0.00383 -0.00001 -0.00009 0.00001 -0.00008 0.00375 D9 3.13528 -0.00000 0.00001 -0.00003 -0.00002 3.13526 D10 -0.01257 0.00000 0.00004 0.00001 0.00005 -0.01252 D11 3.13297 0.00000 0.00008 -0.00009 -0.00002 3.13295 D12 -0.01370 -0.00000 -0.00007 0.00003 -0.00004 -0.01374 D13 -3.02987 -0.00000 -0.00011 0.00013 0.00002 -3.02985 D14 0.00612 0.00001 0.00010 -0.00002 0.00008 0.00619 D15 -3.12554 0.00000 -0.00000 0.00001 0.00001 -3.12552 D16 0.01749 0.00000 0.00002 -0.00002 -0.00001 0.01748 D17 -3.12783 0.00000 -0.00002 0.00007 0.00006 -3.12778 D18 3.01944 -0.00000 0.00007 -0.00013 -0.00006 3.01938 D19 -0.12587 0.00000 0.00003 -0.00003 -0.00000 -0.12588 D20 1.72068 -0.00000 -0.00007 -0.00003 -0.00010 1.72058 D21 -0.39640 -0.00000 -0.00010 -0.00003 -0.00013 -0.39653 D22 -2.47630 0.00000 -0.00006 -0.00005 -0.00011 -2.47641 D23 -1.26826 0.00000 -0.00012 0.00008 -0.00004 -1.26830 D24 2.89784 0.00000 -0.00014 0.00008 -0.00007 2.89777 D25 0.81794 0.00000 -0.00011 0.00006 -0.00004 0.81790 D26 0.01955 0.00000 0.00006 -0.00006 0.00001 0.01956 D27 -3.06788 0.00000 -0.00000 0.00002 0.00001 -3.06787 D28 -0.01603 0.00000 -0.00002 -0.00001 -0.00002 -0.01605 D29 3.13177 0.00000 0.00001 0.00006 0.00007 3.13184 D30 1.18864 -0.00000 0.00001 -0.00005 -0.00004 1.18860 D31 -0.88306 -0.00000 -0.00003 -0.00003 -0.00006 -0.88312 D32 -2.98388 -0.00000 -0.00008 0.00004 -0.00004 -2.98391 D33 -3.00431 0.00000 0.00001 -0.00003 -0.00002 -3.00433 D34 1.20717 -0.00000 -0.00003 -0.00000 -0.00003 1.20714 D35 -0.89364 -0.00000 -0.00008 0.00007 -0.00001 -0.89365 D36 -0.91362 0.00000 -0.00002 0.00003 0.00001 -0.91362 D37 -2.98532 0.00000 -0.00006 0.00005 -0.00001 -2.98533 D38 1.19705 0.00000 -0.00012 0.00013 0.00001 1.19706 D39 -0.08810 -0.00000 0.00003 -0.00010 -0.00007 -0.08818 D40 -3.10494 -0.00000 -0.00004 -0.00002 -0.00006 -3.10500 D41 1.90587 0.00000 0.00009 -0.00015 -0.00005 1.90582 D42 -1.11097 0.00000 0.00003 -0.00006 -0.00004 -1.11100 D43 -2.25928 -0.00001 0.00018 -0.00029 -0.00011 -2.25940 D44 1.00707 -0.00001 0.00011 -0.00021 -0.00010 1.00697 D45 0.20991 -0.00000 -0.00025 0.00007 -0.00018 0.20974 D46 -2.95436 -0.00000 -0.00026 0.00009 -0.00017 -2.95453 D47 -1.81724 -0.00001 -0.00021 0.00003 -0.00018 -1.81742 D48 1.30168 -0.00000 -0.00023 0.00005 -0.00018 1.30150 D49 2.37116 0.00001 -0.00035 0.00021 -0.00014 2.37103 D50 -0.79311 0.00001 -0.00037 0.00023 -0.00013 -0.79324 D51 -3.03796 0.00000 -0.00008 0.00008 -0.00000 -3.03796 D52 0.04152 -0.00000 0.00000 -0.00001 -0.00001 0.04152 D53 -0.01766 0.00000 -0.00001 -0.00000 -0.00002 -0.01767 D54 3.06183 -0.00000 0.00007 -0.00010 -0.00002 3.06180 D55 -0.00900 -0.00000 0.00009 -0.00006 0.00003 -0.00897 D56 3.06876 -0.00000 0.00015 -0.00016 -0.00000 3.06876 D57 -3.02735 -0.00000 0.00001 0.00003 0.00004 -3.02731 D58 0.05041 -0.00000 0.00008 -0.00007 0.00002 0.05042 D59 -3.13777 -0.00000 -0.00002 -0.00001 -0.00003 -3.13780 D60 -0.03951 0.00000 -0.00006 0.00007 0.00001 -0.03950 D61 0.06424 0.00000 -0.00011 0.00008 -0.00003 0.06421 D62 -3.12068 0.00000 -0.00014 0.00015 0.00001 -3.12067 D63 -3.12194 -0.00000 0.00003 0.00001 0.00005 -3.12190 D64 0.06334 -0.00000 0.00011 -0.00009 0.00003 0.06337 D65 0.06344 -0.00000 0.00007 -0.00006 0.00001 0.06345 D66 -3.03446 -0.00000 0.00015 -0.00016 -0.00001 -3.03447 D67 -0.03035 0.00000 -0.00000 -0.00001 -0.00001 -0.03035 D68 3.06544 0.00000 -0.00009 0.00010 0.00001 3.06545 D69 3.05000 0.00000 -0.00001 -0.00002 -0.00003 3.04997 D70 -0.02615 0.00000 -0.00008 0.00007 -0.00000 -0.02615 D71 0.03620 -0.00000 -0.00012 0.00010 -0.00003 0.03618 D72 3.11661 0.00000 -0.00004 0.00001 -0.00003 3.11658 D73 -3.08312 -0.00000 -0.00011 0.00008 -0.00003 -3.08315 D74 -0.00271 -0.00000 -0.00003 -0.00000 -0.00003 -0.00275 D75 0.00498 -0.00000 -0.00004 0.00007 0.00003 0.00501 D76 3.14001 -0.00000 -0.00007 0.00000 -0.00007 3.13995 D77 -3.12634 0.00000 0.00020 -0.00000 0.00020 -3.12615 D78 0.00869 -0.00000 0.00017 -0.00007 0.00010 0.00879 D79 -3.09805 0.00001 0.00137 0.00014 0.00152 -3.09653 D80 0.04116 0.00001 0.00133 0.00017 0.00150 0.04267 D81 0.05043 0.00001 0.00141 0.00021 0.00162 0.05205 D82 -3.09355 0.00001 0.00137 0.00024 0.00161 -3.09194 D83 3.14079 0.00000 -0.00000 0.00002 0.00002 3.14081 D84 0.00391 0.00000 0.00011 0.00003 0.00015 0.00406 D85 0.00157 0.00000 0.00004 -0.00001 0.00003 0.00160 D86 -3.13531 0.00000 0.00016 0.00000 0.00016 -3.13515 D87 -3.14081 -0.00000 -0.00000 -0.00002 -0.00002 -3.14083 D88 0.00093 -0.00000 0.00002 -0.00003 -0.00001 0.00092 D89 -0.00154 -0.00000 -0.00004 0.00001 -0.00004 -0.00157 D90 3.14020 -0.00000 -0.00002 -0.00000 -0.00003 3.14017 D91 -0.00064 -0.00000 -0.00001 -0.00001 -0.00002 -0.00066 D92 -3.14047 0.00000 0.00002 0.00001 0.00004 -3.14044 D93 3.13631 -0.00000 -0.00013 -0.00001 -0.00014 3.13617 D94 -0.00352 -0.00000 -0.00009 0.00000 -0.00009 -0.00361 D95 -0.00034 0.00000 -0.00001 0.00002 0.00001 -0.00033 D96 -3.14072 0.00000 0.00001 0.00002 0.00004 -3.14068 D97 3.13951 -0.00000 -0.00004 -0.00000 -0.00005 3.13946 D98 -0.00087 0.00000 -0.00002 0.00001 -0.00002 -0.00089 D99 0.00036 -0.00000 0.00000 -0.00001 -0.00001 0.00035 D100 -3.14113 -0.00000 -0.00001 -0.00001 -0.00002 -3.14115 D101 3.14074 -0.00000 -0.00002 -0.00002 -0.00004 3.14070 D102 -0.00075 -0.00000 -0.00003 -0.00002 -0.00005 -0.00080 D103 0.00058 0.00000 0.00002 0.00000 0.00002 0.00061 D104 -3.14116 0.00000 0.00000 0.00001 0.00002 -3.14114 D105 -3.14111 0.00000 0.00003 -0.00000 0.00003 -3.14108 D106 0.00034 0.00000 0.00001 0.00001 0.00002 0.00036 Item Value Threshold Converged? Maximum Force 0.000049 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.005116 0.000006 NO RMS Displacement 0.000836 0.000004 NO Predicted change in Energy=-4.733216D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.187865 5.354250 7.778086 2 9 0 0.038113 7.362809 1.079521 3 9 0 2.836379 10.169110 4.824808 4 8 0 2.575747 5.935093 5.055127 5 1 0 1.625334 5.757851 5.054034 6 7 0 4.935623 6.175741 1.638810 7 7 0 4.790321 8.219277 2.630469 8 7 0 4.643068 7.223390 3.547509 9 7 0 1.779756 7.734055 8.789450 10 7 0 0.065613 9.105119 16.074815 11 6 0 4.966017 7.530394 1.512551 12 6 0 4.720224 6.022347 2.933576 13 6 0 4.287386 7.530201 4.911238 14 6 0 2.769784 7.335637 5.159803 15 6 0 1.976739 8.099654 4.052320 16 6 0 1.294246 7.382128 3.068263 17 6 0 0.697473 8.069559 2.019820 18 6 0 0.720159 9.464407 1.944881 19 6 0 1.424640 10.145433 2.911806 20 6 0 2.052156 9.487084 3.933204 21 6 0 2.380945 7.853979 6.486304 22 6 0 2.096400 7.134123 7.630186 23 6 0 1.812957 5.509348 9.421889 24 6 0 1.631302 6.848300 9.789890 25 6 0 1.296319 7.312276 11.139137 26 6 0 1.187030 6.419489 12.215550 27 6 0 0.870616 6.874838 13.484258 28 6 0 0.656686 8.244867 13.700532 29 6 0 0.764839 9.146761 12.630167 30 6 0 1.081623 8.680298 11.366200 31 6 0 0.331958 8.717916 15.004766 32 1 0 5.131671 8.030141 0.568132 33 1 0 4.617201 5.090904 3.470930 34 1 0 1.265862 6.299318 3.070012 35 1 0 0.152364 9.958197 1.158271 36 1 0 2.325816 8.931660 6.598530 37 1 0 1.731371 4.630910 10.047519 38 1 0 1.353969 5.357237 12.068524 39 1 0 0.788680 6.179546 14.312454 40 1 0 0.599491 10.205271 12.799669 41 1 0 1.167814 9.369315 10.533201 42 1 0 4.574371 8.562097 5.105379 43 1 0 4.829074 6.865667 5.589408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.316182 0.000000 3 F 5.685534 5.452778 0.000000 4 O 2.811110 4.927819 4.248279 0.000000 5 H 2.810657 4.570768 4.580217 0.966800 0.000000 6 N 6.776115 5.070261 5.523079 4.159104 4.774558 7 N 6.440428 5.071731 3.526310 4.000099 4.685022 8 N 5.236362 5.226472 3.684140 2.864687 3.677518 9 N 2.617801 7.912910 4.771198 4.220786 4.228778 10 N 9.349261 15.096199 11.634942 11.738115 11.623017 11 C 7.191013 4.949731 4.740172 4.561603 5.181137 12 C 5.507129 5.211192 4.931661 3.017842 3.760937 13 C 4.166722 5.724194 3.012761 2.344094 3.201271 14 C 3.334656 4.910343 2.853984 1.417790 1.952015 15 C 4.632834 3.624740 2.370309 2.459626 2.571179 16 C 5.205120 2.352304 3.637430 2.771964 2.586732 17 C 6.538486 1.348485 4.104996 4.158960 3.925733 18 C 7.285179 2.372919 3.642660 5.056964 4.921863 19 C 6.871581 3.608700 2.377634 4.862698 4.886747 20 C 5.646402 4.088082 1.369352 3.761582 3.917349 21 C 2.820394 5.912987 2.885797 2.401736 2.648792 22 C 1.788348 6.870230 4.198674 2.880690 2.958477 23 C 1.693133 8.728143 6.625249 4.453282 4.378939 24 C 2.566964 8.869808 6.093606 4.913645 4.859778 25 C 3.990662 10.138121 7.099579 6.367790 6.289115 26 C 4.671990 11.234812 8.450034 7.309913 7.205358 27 C 6.050432 12.442213 9.471142 8.651060 8.537326 28 C 6.765763 12.666909 9.339821 9.152097 9.049059 29 C 6.320667 11.710168 8.140031 8.424692 8.344037 30 C 5.016068 10.423073 6.934374 7.042599 6.977088 31 C 8.184348 13.994110 10.583460 10.572323 10.461925 32 H 8.234672 5.162478 5.287990 5.572709 6.130336 33 H 4.952032 5.643442 5.549098 2.718432 3.449972 34 H 4.889704 2.569131 4.530024 2.406063 2.087762 35 H 8.316342 2.599095 4.548837 6.102757 5.915194 36 H 3.769382 6.176920 2.222172 3.379936 3.598501 37 H 2.425269 9.526561 7.692165 5.228560 5.120168 38 H 4.370726 11.247754 8.821739 7.142436 7.031159 39 H 6.733261 13.306915 10.494052 9.431409 9.305706 40 H 7.160422 12.072970 8.282716 9.061895 8.990371 41 H 4.975129 9.730074 6.000794 6.617057 6.578242 42 H 4.809268 6.182512 2.383658 3.301238 4.069798 43 H 3.748423 6.598450 3.932961 2.495777 3.431884 6 7 8 9 10 6 N 0.000000 7 N 2.276080 0.000000 8 N 2.196881 1.361777 0.000000 9 N 7.969911 6.872553 5.994771 0.000000 10 N 15.514396 14.277885 13.469498 7.608853 0.000000 11 C 1.360864 1.324829 2.083172 7.946509 15.445169 12 C 1.321494 2.218849 1.351063 6.772559 14.277991 13 C 3.600494 2.435092 1.442359 4.622802 12.038654 14 C 4.293438 3.355730 2.474123 3.783282 11.383368 15 C 4.275684 3.154713 2.851664 4.755298 12.214898 16 C 4.093695 3.621467 3.386663 5.752526 13.177580 17 C 4.657642 4.140859 4.314806 6.863803 14.107250 18 C 5.355291 4.311218 4.793724 7.138976 14.149648 19 C 5.450319 3.888063 4.393260 6.362982 13.273809 20 C 4.954152 3.286640 3.462066 5.170149 12.308979 21 C 5.730712 4.561359 3.761829 2.383336 9.943120 22 C 6.698975 5.782036 4.812665 1.343158 8.906215 23 C 8.412576 7.895049 6.742092 2.313094 7.761714 24 C 8.821053 7.944576 6.941091 1.344426 6.858928 25 C 10.236818 9.242733 8.297074 2.435701 5.393500 26 C 11.224027 10.396957 9.366183 3.717199 4.833643 27 C 12.543032 11.617931 10.634466 4.858602 3.511861 28 C 12.964402 11.816678 10.955297 5.063689 2.593572 29 C 12.125688 10.819366 10.061545 4.216266 3.515146 30 C 10.758636 9.501577 8.714264 2.832386 4.835680 31 C 14.363327 13.162403 12.332397 6.457109 1.168704 32 H 2.150253 2.098935 3.125103 8.883302 16.348630 33 H 2.152887 3.243927 2.134017 6.582097 13.988881 34 H 3.940908 4.037481 3.533756 5.918997 13.358069 35 H 6.116982 5.167384 5.775297 8.113575 14.941169 36 H 6.245399 4.725122 4.194827 2.555889 9.743642 37 H 9.130176 8.788980 7.579515 3.348819 7.689057 38 H 11.057898 10.443977 9.322467 4.072209 5.635322 39 H 13.334857 12.515686 11.481723 5.822569 3.491091 40 H 12.633445 11.176755 10.528276 4.856109 3.495989 41 H 10.173765 8.769168 8.092112 2.467634 5.656335 42 H 4.224015 2.507855 2.055192 4.697649 11.872333 43 H 4.011805 3.254087 2.081326 4.504742 11.732410 11 12 13 14 15 11 C 0.000000 12 C 2.086608 0.000000 13 C 3.465778 2.524305 0.000000 14 C 4.261904 3.238060 1.550083 0.000000 15 C 3.963618 3.618495 2.530041 1.561782 0.000000 16 C 3.990505 3.688424 3.518149 2.560062 1.396069 17 C 4.332261 4.605274 4.640978 3.833094 2.401767 18 C 4.685576 5.368968 5.026483 4.366732 2.807640 19 C 4.619275 5.278370 4.362623 3.841596 2.406407 20 C 4.263659 4.485783 3.127650 2.578423 1.394575 21 C 5.614760 4.631304 2.494030 1.476306 2.479520 22 C 6.768840 5.493509 3.514254 2.568433 3.707789 23 C 8.751231 7.128363 5.527442 4.734577 5.963957 24 C 8.949856 7.565228 5.596519 4.792843 5.882595 25 C 10.304631 8.984334 6.912358 6.158252 7.162814 26 C 11.404782 9.939628 8.012419 7.288895 8.371673 27 C 12.669800 11.263352 9.252054 8.550773 9.575236 28 C 12.947112 11.720891 9.536479 8.845108 9.739180 29 C 11.994329 10.928445 8.637330 7.943948 8.726087 30 C 10.653882 9.561029 7.298368 6.570948 7.391294 31 C 14.315187 13.123894 10.905750 10.236063 11.092503 32 H 1.081256 3.129833 4.452564 5.210018 4.700850 33 H 3.147703 1.080253 2.851918 3.362153 4.045076 34 H 4.199092 3.468133 3.746303 2.775421 2.170595 35 H 5.402870 6.285537 6.089198 5.453528 3.893333 36 H 5.899271 5.256347 2.942584 2.194158 2.701347 37 H 9.576827 7.840760 6.428101 5.681867 6.930714 38 H 11.366533 9.758140 8.034516 7.324549 8.495188 39 H 13.531905 12.039959 10.121664 9.435695 10.505649 40 H 12.394376 11.481162 9.109551 8.444674 9.102008 41 H 9.958921 9.031949 6.687342 5.964525 6.653436 42 H 3.758486 3.344896 1.088513 2.182591 2.840859 43 H 4.132963 2.788634 1.093136 2.155483 3.467158 16 17 18 19 20 16 C 0.000000 17 C 1.388500 0.000000 18 C 2.434635 1.397044 0.000000 19 C 2.770801 2.373534 1.376602 0.000000 20 C 2.398623 2.739632 2.393357 1.367645 0.000000 21 C 3.617536 4.778079 5.096687 4.352278 3.048518 22 C 4.638545 5.857324 6.296583 5.637585 4.382473 23 C 6.644165 7.911360 8.528912 8.001578 6.782718 24 C 6.751211 7.920701 8.319757 7.630324 6.437475 25 C 8.071176 9.170280 9.460336 8.702426 7.564823 26 C 9.198425 10.339986 10.722692 10.024907 8.874449 27 C 10.436942 11.527822 11.827329 11.080635 9.972086 28 C 10.686251 11.682099 11.818910 10.981736 9.944403 29 C 9.737772 10.665100 10.690099 9.791793 8.798305 30 C 8.401560 9.374188 9.460800 8.587261 7.539381 31 C 12.049500 13.006260 13.086961 12.225851 11.230770 32 H 4.625625 4.665946 4.838800 4.869224 4.788507 33 H 4.056339 5.132482 6.053370 6.004443 5.110730 34 H 1.083183 2.135350 3.403160 3.852640 3.394880 35 H 3.404129 2.146245 1.088566 2.174541 3.395793 36 H 3.990987 4.935515 4.951606 3.984633 2.736303 37 H 7.514671 8.794157 9.488834 9.023438 7.814741 38 H 9.225424 10.429004 10.943432 10.333310 9.150221 39 H 11.319613 12.437417 12.796557 12.087493 10.966541 40 H 10.156431 10.989815 10.880711 9.922414 9.013337 41 H 7.725943 8.624862 8.600504 7.665114 6.660022 42 H 4.037498 4.979318 5.065359 4.152050 2.931069 43 H 4.372404 5.591193 6.076118 5.432917 4.162465 21 22 23 24 25 21 C 0.000000 22 C 1.381168 0.000000 23 C 3.799679 2.435248 0.000000 24 C 3.533700 2.227629 1.400434 0.000000 25 C 4.808191 3.603415 2.542913 1.465590 0.000000 26 C 6.025566 4.728976 3.004111 2.503014 1.402740 27 C 7.225729 5.986646 4.388099 3.771962 2.423256 28 C 7.427715 6.336847 5.208342 4.265372 2.799929 29 C 6.483065 5.551898 4.962094 3.755110 2.423010 30 C 5.117072 4.168720 3.790795 2.478532 1.403259 31 C 8.803915 7.746359 6.607329 5.690228 4.224797 32 H 6.528575 7.738755 9.785564 9.934292 11.268158 33 H 4.661320 5.275282 6.591873 7.206476 8.646627 34 H 3.915537 4.709764 6.424150 6.752162 8.132514 35 H 6.146727 7.323958 9.530856 9.293200 10.388802 36 H 1.084910 2.085206 4.466161 3.873954 4.929439 37 H 4.846892 3.498973 1.081537 2.234548 2.927563 38 H 6.200772 4.838116 2.690443 2.737216 2.165471 39 H 8.160126 6.875613 5.041423 4.648745 3.407451 40 H 6.968553 6.196470 5.910465 4.625220 3.407691 41 H 4.488352 3.779663 4.068240 2.668867 2.148274 42 H 2.686913 3.814984 5.964641 5.791667 6.979535 43 H 2.788282 3.421162 5.062061 5.279213 6.593884 26 27 28 29 30 26 C 0.000000 27 C 1.384587 0.000000 28 C 2.412145 1.403396 0.000000 29 C 2.790728 2.429464 1.403849 0.000000 30 C 2.417388 2.791125 2.412318 1.384034 0.000000 31 C 3.713979 2.449293 1.424868 2.451533 3.715182 32 H 12.402287 13.649821 13.875573 12.876674 11.550925 33 H 9.486812 10.839099 11.413936 10.732302 9.365862 34 H 9.146667 10.437622 10.824242 9.987768 8.633061 35 H 11.655745 12.726073 12.668787 11.516855 10.329490 36 H 6.257695 7.332214 7.327763 6.234064 4.933749 37 H 2.862810 4.193720 5.249776 5.291235 4.307974 38 H 1.085295 2.130973 3.389405 3.875953 3.407370 39 H 2.147851 1.084460 2.158106 3.411015 3.875563 40 H 3.875376 3.410858 2.158242 1.084672 2.147749 41 H 3.395900 3.875498 3.399650 2.146901 1.084463 42 H 8.162069 9.315055 9.451219 8.454395 7.170156 43 H 7.574253 8.831654 9.225039 8.443558 7.120927 31 32 33 34 35 31 C 0.000000 32 H 15.229139 0.000000 33 H 12.827623 4.162935 0.000000 34 H 12.213114 4.919311 3.585035 0.000000 35 H 13.903093 5.372072 6.998122 4.275749 0.000000 36 H 8.642104 6.712023 5.457448 4.528042 5.947612 37 H 6.575430 10.628997 7.196606 7.189289 10.482937 38 H 4.578231 12.396550 9.199904 9.048121 11.901525 39 H 2.670433 14.532469 11.549085 11.253202 13.700936 40 H 2.673247 13.224309 11.372077 10.505558 11.652602 41 H 4.595419 10.807782 8.948673 8.070544 9.448134 42 H 10.771268 4.602192 3.836983 4.495455 6.089573 43 H 10.597350 5.163408 2.771755 4.400521 7.146351 36 37 38 39 40 36 H 0.000000 37 H 5.544847 0.000000 38 H 6.606195 2.180469 0.000000 39 H 8.333159 4.634287 2.455803 0.000000 40 H 6.561738 6.318939 4.960569 4.304738 0.000000 41 H 4.124820 4.796454 4.299842 4.959952 2.481671 42 H 2.724349 6.925433 8.314295 10.236124 8.814862 43 H 3.398964 5.870660 7.505375 9.637794 9.001677 41 42 43 41 H 0.000000 42 H 6.458907 0.000000 43 H 6.641849 1.782424 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): 0.3453023 0.0570146 0.0542893 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 2809.6103528390 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14576.chk" B after Tr= -0.001334 0.000709 -0.000369 Rot= 1.000000 -0.000011 0.000004 0.000049 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 1104. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3317 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1104. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2056 1765. Error on total polarization charges = 0.00791 SCF Done: E(RM06L) = -1754.61121747 A.U. after 8 cycles NFock= 8 Conv=0.60D-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 0.000000905 0.000004087 -0.000014903 2 9 -0.000008002 -0.000005673 -0.000008343 3 9 -0.000018717 -0.000007595 -0.000017119 4 8 0.000036119 0.000042355 -0.000017299 5 1 -0.000030922 -0.000007805 0.000014135 6 7 -0.000000818 -0.000000207 -0.000000034 7 7 -0.000006227 0.000003672 0.000010659 8 7 0.000015302 0.000013429 -0.000013433 9 7 -0.000000261 -0.000000611 0.000006414 10 7 0.000004311 0.000000155 -0.000009897 11 6 0.000003124 -0.000021717 0.000019759 12 6 0.000001826 0.000006986 -0.000004200 13 6 0.000001647 0.000007532 -0.000006970 14 6 -0.000022449 -0.000066338 0.000034850 15 6 -0.000008873 0.000050689 -0.000045272 16 6 -0.000006327 -0.000016289 0.000000219 17 6 0.000020647 0.000013187 0.000023751 18 6 0.000001826 -0.000005127 0.000002988 19 6 -0.000018136 -0.000018848 -0.000025831 20 6 0.000038115 -0.000006955 0.000048756 21 6 0.000013200 0.000002185 -0.000005840 22 6 0.000001233 -0.000003257 0.000001457 23 6 -0.000006976 0.000005575 0.000009992 24 6 0.000003133 -0.000000921 -0.000006378 25 6 -0.000001904 0.000001995 -0.000003479 26 6 -0.000004153 0.000016380 0.000012686 27 6 0.000001043 0.000007461 -0.000019776 28 6 0.000003241 0.000005636 -0.000006493 29 6 0.000001045 -0.000015973 0.000000475 30 6 -0.000006720 -0.000002538 0.000003492 31 6 -0.000016817 0.000006914 0.000014579 32 1 0.000003393 0.000000313 -0.000004442 33 1 -0.000000565 -0.000011274 0.000001190 34 1 0.000004739 -0.000006017 -0.000001828 35 1 0.000004863 0.000007135 -0.000006504 36 1 -0.000002876 0.000004201 0.000000453 37 1 -0.000000475 -0.000004219 0.000006913 38 1 0.000001797 -0.000009449 -0.000003107 39 1 -0.000002899 -0.000003749 0.000008598 40 1 -0.000004017 0.000011504 0.000000620 41 1 -0.000000271 0.000005195 -0.000005778 42 1 -0.000001381 0.000008579 0.000002251 43 1 0.000008279 -0.000010602 0.000002691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066338 RMS 0.000014909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035497 RMS 0.000006693 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= -5.25D-08 DEPred=-4.73D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 3.24D-03 DXMaxT set to 3.43D-01 ITU= 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00132 0.00585 0.00999 0.01098 0.01179 Eigenvalues --- 0.01278 0.01522 0.01578 0.01674 0.01774 Eigenvalues --- 0.01800 0.01828 0.02002 0.02041 0.02048 Eigenvalues --- 0.02113 0.02118 0.02126 0.02132 0.02170 Eigenvalues --- 0.02172 0.02191 0.02206 0.02210 0.02214 Eigenvalues --- 0.02241 0.02277 0.02305 0.02316 0.02360 Eigenvalues --- 0.02448 0.02473 0.02484 0.03091 0.03460 Eigenvalues --- 0.05059 0.05357 0.05523 0.07116 0.07203 Eigenvalues --- 0.08294 0.08412 0.09339 0.12682 0.14325 Eigenvalues --- 0.15785 0.15956 0.15999 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16012 0.16046 0.16188 Eigenvalues --- 0.16805 0.17310 0.20637 0.22053 0.22638 Eigenvalues --- 0.22963 0.23510 0.23604 0.23721 0.23907 Eigenvalues --- 0.24009 0.24030 0.24661 0.24926 0.24986 Eigenvalues --- 0.25006 0.25027 0.25590 0.25845 0.26104 Eigenvalues --- 0.26680 0.28069 0.29823 0.32711 0.34052 Eigenvalues --- 0.34304 0.34668 0.34842 0.35008 0.35046 Eigenvalues --- 0.35140 0.35183 0.35293 0.35436 0.35599 Eigenvalues --- 0.35640 0.36126 0.36446 0.37481 0.38588 Eigenvalues --- 0.39888 0.40701 0.41452 0.41740 0.42294 Eigenvalues --- 0.43800 0.44096 0.44286 0.45203 0.45381 Eigenvalues --- 0.46212 0.46389 0.46656 0.46801 0.48940 Eigenvalues --- 0.49157 0.49845 0.50960 0.51296 0.52031 Eigenvalues --- 0.53127 0.53757 0.54414 0.54877 0.55931 Eigenvalues --- 0.59083 0.66453 1.22502 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.03412253D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.07539 -0.79720 -0.36424 0.08605 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00137881 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37949 -0.00000 -0.00004 -0.00001 -0.00004 3.37944 R2 3.19956 0.00001 -0.00004 0.00004 0.00000 3.19956 R3 2.54827 0.00001 0.00001 0.00002 0.00003 2.54830 R4 2.58770 -0.00003 -0.00003 -0.00008 -0.00011 2.58759 R5 1.82699 0.00003 0.00004 0.00003 0.00006 1.82705 R6 2.67924 -0.00004 -0.00002 -0.00006 -0.00008 2.67915 R7 2.57166 -0.00001 0.00001 -0.00001 -0.00001 2.57165 R8 2.49726 -0.00001 0.00002 -0.00000 0.00002 2.49728 R9 2.57339 -0.00001 -0.00000 -0.00002 -0.00002 2.57337 R10 2.50356 0.00000 -0.00000 0.00001 0.00000 2.50357 R11 2.55314 0.00001 -0.00003 0.00001 -0.00002 2.55312 R12 2.72566 -0.00000 0.00001 0.00001 0.00002 2.72568 R13 2.53820 0.00000 0.00001 -0.00001 0.00000 2.53821 R14 2.54060 -0.00000 -0.00001 0.00001 0.00000 2.54060 R15 2.20853 -0.00001 -0.00000 -0.00000 -0.00001 2.20852 R16 2.04328 0.00001 0.00003 0.00000 0.00003 2.04331 R17 2.04138 0.00001 0.00004 -0.00000 0.00004 2.04142 R18 2.92923 0.00001 -0.00003 0.00006 0.00003 2.92926 R19 2.05699 0.00001 0.00004 0.00000 0.00004 2.05703 R20 2.06573 0.00001 0.00003 0.00001 0.00004 2.06577 R21 2.95134 0.00003 -0.00001 0.00012 0.00011 2.95145 R22 2.78981 -0.00001 -0.00002 -0.00004 -0.00006 2.78975 R23 2.63819 0.00000 0.00002 0.00000 0.00002 2.63821 R24 2.63536 -0.00002 -0.00001 -0.00003 -0.00004 2.63532 R25 2.62388 -0.00001 -0.00001 -0.00001 -0.00001 2.62387 R26 2.04692 0.00000 0.00003 -0.00001 0.00002 2.04694 R27 2.64003 -0.00001 -0.00003 0.00000 -0.00003 2.64000 R28 2.60140 -0.00002 0.00001 -0.00004 -0.00003 2.60137 R29 2.05709 0.00001 0.00003 -0.00000 0.00003 2.05712 R30 2.58447 0.00002 0.00004 0.00002 0.00006 2.58453 R31 2.61003 0.00000 -0.00000 0.00001 0.00001 2.61003 R32 2.05018 0.00000 0.00003 -0.00000 0.00003 2.05021 R33 2.64644 -0.00000 0.00001 -0.00001 -0.00000 2.64644 R34 2.04381 0.00001 0.00003 0.00000 0.00003 2.04384 R35 2.76956 -0.00000 -0.00003 0.00001 -0.00003 2.76954 R36 2.65079 -0.00000 -0.00001 0.00001 -0.00000 2.65079 R37 2.65178 -0.00000 -0.00002 0.00000 -0.00002 2.65175 R38 2.61649 -0.00001 0.00001 -0.00001 0.00000 2.61649 R39 2.05091 0.00001 0.00004 0.00001 0.00005 2.05096 R40 2.65203 -0.00000 -0.00001 0.00000 -0.00001 2.65203 R41 2.04933 0.00001 0.00003 0.00001 0.00004 2.04937 R42 2.65289 -0.00001 -0.00001 -0.00001 -0.00002 2.65287 R43 2.69261 0.00001 0.00003 0.00001 0.00004 2.69265 R44 2.61545 0.00000 0.00002 -0.00000 0.00002 2.61547 R45 2.04973 0.00001 0.00003 0.00001 0.00003 2.04977 R46 2.04934 0.00001 0.00003 0.00000 0.00003 2.04937 A1 1.54859 -0.00000 0.00000 0.00000 0.00000 1.54859 A2 1.89201 0.00000 -0.00004 0.00003 -0.00001 1.89200 A3 1.78246 -0.00001 -0.00000 -0.00002 -0.00003 1.78244 A4 1.77452 -0.00001 -0.00001 -0.00001 -0.00002 1.77449 A5 1.91551 0.00001 0.00002 -0.00001 0.00002 1.91553 A6 2.10343 0.00000 0.00002 0.00002 0.00004 2.10347 A7 2.25598 -0.00001 -0.00005 -0.00002 -0.00007 2.25591 A8 1.95413 0.00000 -0.00002 -0.00000 -0.00002 1.95411 A9 2.02234 0.00001 0.00000 0.00002 0.00003 2.02237 A10 2.14664 -0.00001 -0.00001 -0.00002 -0.00003 2.14661 A11 2.11416 -0.00001 0.00001 -0.00000 0.00001 2.11417 A12 1.92980 0.00000 -0.00001 0.00002 0.00001 1.92980 A13 2.21806 -0.00001 0.00001 -0.00003 -0.00001 2.21804 A14 2.13533 0.00001 -0.00000 0.00001 0.00001 2.13533 A15 1.94587 0.00001 0.00000 0.00006 0.00006 1.94593 A16 1.88102 0.00000 0.00001 -0.00000 0.00001 1.88102 A17 1.91246 -0.00001 -0.00007 -0.00002 -0.00009 1.91238 A18 1.92678 -0.00000 0.00002 -0.00002 0.00000 1.92679 A19 1.88532 0.00000 0.00002 -0.00001 0.00001 1.88533 A20 1.91240 0.00000 0.00000 0.00000 0.00000 1.91240 A21 1.81950 0.00001 0.00002 0.00004 0.00006 1.81955 A22 1.94056 -0.00000 0.00000 0.00001 0.00001 1.94057 A23 1.95749 0.00000 0.00004 -0.00000 0.00003 1.95752 A24 1.89867 -0.00001 -0.00002 -0.00006 -0.00008 1.89859 A25 1.93679 -0.00001 -0.00006 -0.00005 -0.00010 1.93669 A26 1.90885 0.00001 0.00002 0.00006 0.00008 1.90893 A27 2.09053 -0.00002 0.00002 -0.00007 -0.00006 2.09047 A28 2.11741 0.00000 -0.00000 0.00001 0.00001 2.11742 A29 2.06867 0.00001 -0.00002 0.00007 0.00005 2.06872 A30 2.08048 -0.00001 0.00000 -0.00002 -0.00002 2.08047 A31 2.12405 0.00000 0.00005 -0.00001 0.00004 2.12409 A32 2.07702 0.00000 -0.00005 0.00003 -0.00003 2.07699 A33 2.06826 0.00000 -0.00001 0.00001 -0.00000 2.06826 A34 2.08727 -0.00001 0.00000 -0.00001 -0.00001 2.08726 A35 2.12685 0.00001 0.00001 0.00001 0.00002 2.12686 A36 2.05395 -0.00001 0.00002 -0.00004 -0.00003 2.05392 A37 2.07510 0.00001 -0.00000 0.00006 0.00006 2.07515 A38 2.15326 -0.00000 -0.00001 -0.00002 -0.00003 2.15323 A39 2.11910 0.00001 -0.00004 0.00010 0.00006 2.11916 A40 2.06107 0.00002 -0.00002 0.00009 0.00007 2.06114 A41 2.10515 0.00000 -0.00001 0.00002 0.00002 2.10517 A42 2.11517 -0.00002 0.00002 -0.00011 -0.00009 2.11509 A43 2.23372 -0.00001 0.00003 -0.00006 -0.00003 2.23370 A44 2.04328 0.00000 -0.00001 0.00004 0.00003 2.04331 A45 2.00598 0.00000 -0.00002 0.00002 -0.00000 2.00598 A46 1.96624 0.00000 0.00001 0.00000 0.00002 1.96626 A47 2.18546 -0.00000 -0.00001 -0.00004 -0.00004 2.18541 A48 2.13008 0.00000 -0.00001 0.00004 0.00003 2.13011 A49 1.95134 -0.00000 0.00001 -0.00001 -0.00001 1.95133 A50 2.09892 0.00000 0.00003 0.00000 0.00004 2.09896 A51 2.23288 0.00000 -0.00004 0.00001 -0.00003 2.23285 A52 2.00429 0.00000 -0.00000 0.00001 0.00001 2.00430 A53 2.09640 -0.00000 0.00002 -0.00001 0.00001 2.09640 A54 2.18248 0.00000 -0.00002 0.00000 -0.00001 2.18246 A55 2.12089 -0.00000 -0.00004 0.00000 -0.00003 2.12086 A56 2.08583 0.00000 0.00002 0.00001 0.00002 2.08586 A57 2.07646 -0.00000 0.00002 -0.00001 0.00001 2.07647 A58 2.10788 0.00000 -0.00002 0.00001 -0.00001 2.10787 A59 2.10250 -0.00000 -0.00002 -0.00001 -0.00003 2.10248 A60 2.07279 0.00000 0.00003 0.00000 0.00004 2.07282 A61 2.09105 0.00000 0.00001 0.00000 0.00001 2.09105 A62 2.10156 -0.00000 -0.00000 0.00000 0.00000 2.10156 A63 2.09058 -0.00000 -0.00000 -0.00000 -0.00001 2.09057 A64 2.09200 -0.00000 0.00000 -0.00001 -0.00000 2.09200 A65 2.09428 0.00000 -0.00001 0.00000 -0.00000 2.09428 A66 2.09690 0.00000 0.00000 0.00000 0.00001 2.09691 A67 2.09141 0.00000 -0.00001 0.00001 0.00000 2.09142 A68 2.08985 -0.00000 -0.00000 -0.00000 -0.00000 2.08984 A69 2.10193 -0.00000 0.00001 -0.00001 0.00000 2.10193 A70 2.10756 -0.00000 -0.00001 -0.00000 -0.00001 2.10756 A71 2.07481 0.00000 0.00002 0.00000 0.00002 2.07484 A72 2.10081 0.00000 -0.00001 -0.00000 -0.00001 2.10079 A73 3.14086 0.00000 0.00001 0.00000 0.00002 3.14088 A74 3.14155 0.00001 -0.00033 0.00083 0.00050 3.14206 D1 -0.01415 -0.00000 0.00004 -0.00012 -0.00008 -0.01424 D2 3.07124 -0.00000 -0.00001 -0.00005 -0.00006 3.07118 D3 0.00502 0.00000 -0.00006 0.00011 0.00005 0.00507 D4 3.13708 0.00000 -0.00028 0.00008 -0.00019 3.13689 D5 -2.97927 -0.00001 0.00021 -0.00065 -0.00044 -2.97971 D6 -0.93636 -0.00001 0.00020 -0.00070 -0.00050 -0.93686 D7 1.20711 -0.00000 0.00025 -0.00062 -0.00037 1.20674 D8 0.00375 -0.00000 -0.00001 -0.00012 -0.00013 0.00361 D9 3.13526 0.00000 -0.00002 0.00002 -0.00001 3.13525 D10 -0.01252 0.00000 0.00002 0.00003 0.00004 -0.01248 D11 3.13295 -0.00000 -0.00004 0.00004 -0.00001 3.13294 D12 -0.01374 -0.00000 0.00001 -0.00013 -0.00012 -0.01386 D13 -3.02985 -0.00000 0.00006 -0.00005 0.00001 -3.02984 D14 0.00619 0.00000 0.00000 0.00016 0.00016 0.00636 D15 -3.12552 0.00000 0.00002 0.00002 0.00004 -3.12549 D16 0.01748 0.00000 -0.00001 0.00007 0.00005 0.01753 D17 -3.12778 0.00000 0.00004 0.00006 0.00010 -3.12768 D18 3.01938 -0.00000 -0.00006 -0.00002 -0.00008 3.01930 D19 -0.12588 0.00000 -0.00001 -0.00003 -0.00003 -0.12591 D20 1.72058 -0.00000 -0.00014 0.00001 -0.00013 1.72045 D21 -0.39653 0.00000 -0.00018 0.00001 -0.00017 -0.39670 D22 -2.47641 0.00000 -0.00015 0.00002 -0.00013 -2.47654 D23 -1.26830 0.00000 -0.00008 0.00011 0.00002 -1.26828 D24 2.89777 0.00000 -0.00012 0.00010 -0.00002 2.89775 D25 0.81790 0.00000 -0.00010 0.00011 0.00002 0.81792 D26 0.01956 0.00000 -0.00001 0.00010 0.00009 0.01965 D27 -3.06787 0.00000 0.00003 0.00003 0.00007 -3.06780 D28 -0.01605 -0.00000 -0.00004 -0.00001 -0.00005 -0.01610 D29 3.13184 0.00000 0.00011 -0.00002 0.00008 3.13193 D30 1.18860 -0.00000 -0.00003 -0.00000 -0.00003 1.18856 D31 -0.88312 0.00000 -0.00004 0.00000 -0.00003 -0.88315 D32 -2.98391 -0.00000 -0.00001 -0.00001 -0.00002 -2.98393 D33 -3.00433 -0.00000 -0.00000 0.00002 0.00002 -3.00431 D34 1.20714 0.00000 -0.00000 0.00002 0.00002 1.20716 D35 -0.89365 -0.00000 0.00002 0.00001 0.00003 -0.89362 D36 -0.91362 0.00000 0.00003 0.00000 0.00003 -0.91359 D37 -2.98533 0.00000 0.00003 0.00000 0.00003 -2.98530 D38 1.19706 0.00000 0.00005 -0.00000 0.00005 1.19711 D39 -0.08818 0.00000 -0.00009 0.00006 -0.00003 -0.08821 D40 -3.10500 0.00000 -0.00007 0.00002 -0.00005 -3.10504 D41 1.90582 0.00000 -0.00008 0.00007 -0.00000 1.90581 D42 -1.11100 0.00000 -0.00005 0.00003 -0.00002 -1.11102 D43 -2.25940 -0.00000 -0.00014 0.00001 -0.00013 -2.25953 D44 1.00697 -0.00001 -0.00012 -0.00003 -0.00015 1.00682 D45 0.20974 0.00000 -0.00024 0.00009 -0.00015 0.20958 D46 -2.95453 0.00000 -0.00025 0.00013 -0.00012 -2.95466 D47 -1.81742 -0.00000 -0.00024 0.00007 -0.00017 -1.81759 D48 1.30150 -0.00000 -0.00026 0.00012 -0.00015 1.30135 D49 2.37103 0.00000 -0.00020 0.00014 -0.00006 2.37096 D50 -0.79324 0.00001 -0.00022 0.00018 -0.00004 -0.79328 D51 -3.03796 0.00000 -0.00002 0.00004 0.00002 -3.03794 D52 0.04152 -0.00000 -0.00001 -0.00000 -0.00002 0.04150 D53 -0.01767 0.00000 -0.00004 0.00008 0.00004 -0.01763 D54 3.06180 -0.00000 -0.00003 0.00003 0.00000 3.06180 D55 -0.00897 -0.00000 0.00006 -0.00014 -0.00008 -0.00905 D56 3.06876 -0.00000 0.00002 -0.00006 -0.00004 3.06872 D57 -3.02731 -0.00000 0.00008 -0.00017 -0.00009 -3.02740 D58 0.05042 -0.00000 0.00004 -0.00009 -0.00005 0.05037 D59 -3.13780 0.00000 -0.00006 0.00005 -0.00001 -3.13781 D60 -0.03950 0.00000 0.00000 0.00000 0.00001 -0.03950 D61 0.06421 0.00000 -0.00006 0.00009 0.00003 0.06424 D62 -3.12067 0.00000 -0.00000 0.00004 0.00004 -3.12063 D63 -3.12190 -0.00000 0.00008 -0.00012 -0.00003 -3.12193 D64 0.06337 -0.00000 0.00007 -0.00014 -0.00007 0.06330 D65 0.06345 -0.00000 0.00002 -0.00008 -0.00005 0.06340 D66 -3.03447 -0.00000 0.00001 -0.00010 -0.00009 -3.03456 D67 -0.03035 0.00000 -0.00002 0.00007 0.00005 -0.03031 D68 3.06545 0.00000 -0.00000 0.00009 0.00009 3.06554 D69 3.04997 0.00000 -0.00006 0.00010 0.00005 3.05002 D70 -0.02615 0.00000 -0.00001 0.00002 0.00000 -0.02615 D71 0.03618 0.00000 -0.00002 -0.00001 -0.00003 0.03615 D72 3.11658 0.00000 -0.00007 0.00007 -0.00000 3.11658 D73 -3.08315 -0.00000 -0.00000 -0.00005 -0.00006 -3.08321 D74 -0.00275 0.00000 -0.00005 0.00002 -0.00003 -0.00278 D75 0.00501 -0.00000 0.00007 -0.00008 -0.00002 0.00499 D76 3.13995 -0.00000 -0.00008 -0.00007 -0.00015 3.13979 D77 -3.12615 -0.00000 0.00031 -0.00005 0.00025 -3.12589 D78 0.00879 -0.00000 0.00016 -0.00004 0.00012 0.00890 D79 -3.09653 0.00000 0.00227 0.00010 0.00237 -3.09416 D80 0.04267 0.00000 0.00225 0.00009 0.00234 0.04501 D81 0.05205 0.00000 0.00243 0.00009 0.00252 0.05457 D82 -3.09194 0.00000 0.00241 0.00008 0.00249 -3.08946 D83 3.14081 0.00000 0.00003 -0.00001 0.00002 3.14083 D84 0.00406 0.00000 0.00022 -0.00001 0.00021 0.00427 D85 0.00160 0.00000 0.00005 -0.00000 0.00005 0.00165 D86 -3.13515 0.00000 0.00024 0.00000 0.00024 -3.13491 D87 -3.14083 -0.00000 -0.00003 0.00001 -0.00002 -3.14085 D88 0.00092 -0.00000 -0.00002 0.00000 -0.00001 0.00090 D89 -0.00157 0.00000 -0.00005 0.00000 -0.00005 -0.00163 D90 3.14017 -0.00000 -0.00004 -0.00001 -0.00005 3.14013 D91 -0.00066 0.00000 -0.00002 0.00001 -0.00001 -0.00068 D92 -3.14044 0.00000 0.00005 -0.00000 0.00005 -3.14039 D93 3.13617 -0.00000 -0.00021 0.00001 -0.00021 3.13596 D94 -0.00361 -0.00000 -0.00014 -0.00000 -0.00014 -0.00375 D95 -0.00033 -0.00000 0.00000 -0.00002 -0.00002 -0.00035 D96 -3.14068 -0.00000 0.00004 -0.00003 0.00000 -3.14067 D97 3.13946 -0.00000 -0.00007 -0.00001 -0.00008 3.13938 D98 -0.00089 -0.00000 -0.00004 -0.00002 -0.00006 -0.00095 D99 0.00035 0.00000 -0.00001 0.00002 0.00002 0.00037 D100 -3.14115 -0.00000 -0.00002 0.00000 -0.00002 -3.14116 D101 3.14070 0.00000 -0.00004 0.00004 -0.00001 3.14070 D102 -0.00080 0.00000 -0.00006 0.00002 -0.00004 -0.00084 D103 0.00061 -0.00000 0.00003 -0.00001 0.00002 0.00063 D104 -3.14114 0.00000 0.00002 -0.00000 0.00001 -3.14113 D105 -3.14108 0.00000 0.00005 0.00001 0.00005 -3.14102 D106 0.00036 0.00000 0.00003 0.00002 0.00005 0.00041 Item Value Threshold Converged? Maximum Force 0.000035 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.008372 0.000006 NO RMS Displacement 0.001379 0.000004 NO Predicted change in Energy=-5.082093D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.186804 5.354329 7.777816 2 9 0 0.038348 7.363697 1.079262 3 9 0 2.836943 10.169172 4.824924 4 8 0 2.575143 5.935190 5.055095 5 1 0 1.624643 5.758233 5.054387 6 7 0 4.935327 6.175098 1.638928 7 7 0 4.790473 8.218726 2.630506 8 7 0 4.643026 7.222911 3.547580 9 7 0 1.779823 7.734193 8.789487 10 7 0 0.066264 9.104921 16.075077 11 6 0 4.966122 7.529736 1.512643 12 6 0 4.719878 6.021827 2.933709 13 6 0 4.287307 7.529786 4.911297 14 6 0 2.769630 7.335622 5.159823 15 6 0 1.976893 8.099972 4.052266 16 6 0 1.294279 7.382636 3.068141 17 6 0 0.697829 8.070251 2.019645 18 6 0 0.720949 9.465075 1.944693 19 6 0 1.425494 10.145861 2.911720 20 6 0 2.052733 9.487364 3.933232 21 6 0 2.381051 7.854062 6.486325 22 6 0 2.096182 7.134241 7.630153 23 6 0 1.812110 5.509394 9.421671 24 6 0 1.631061 6.848382 9.789835 25 6 0 1.296220 7.312315 11.139117 26 6 0 1.189393 6.419758 12.215965 27 6 0 0.873057 6.875034 13.484719 28 6 0 0.656739 8.244746 13.700603 29 6 0 0.762457 9.146405 12.629808 30 6 0 1.079192 8.680022 11.365787 31 6 0 0.332085 8.717714 15.004904 32 1 0 5.131936 8.029394 0.568187 33 1 0 4.616567 5.090415 3.471101 34 1 0 1.265576 6.299823 3.069841 35 1 0 0.153462 9.959088 1.157980 36 1 0 2.326391 8.931774 6.598640 37 1 0 1.729970 4.630914 10.047197 38 1 0 1.358399 5.357763 12.069244 39 1 0 0.793073 6.179924 14.313284 40 1 0 0.595247 10.204689 12.799010 41 1 0 1.163523 9.368890 10.532453 42 1 0 4.574582 8.561610 5.105510 43 1 0 4.828821 6.865040 5.589435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.316013 0.000000 3 F 5.685505 5.452780 0.000000 4 O 2.810946 4.927800 4.248308 0.000000 5 H 2.810023 4.571156 4.580252 0.966833 0.000000 6 N 6.775986 5.070148 5.523261 4.159113 4.774910 7 N 6.440392 5.071501 3.526470 4.000106 4.685264 8 N 5.236365 5.226421 3.684290 2.864780 3.677823 9 N 2.617797 7.913126 4.771204 4.220738 4.228412 10 N 9.349234 15.096593 11.635087 11.738044 11.622585 11 C 7.190924 4.949580 4.740382 4.561614 5.181472 12 C 5.507031 5.211172 4.931796 3.017892 3.761282 13 C 4.166731 5.724136 3.012868 2.344124 3.201352 14 C 3.334531 4.910363 2.854066 1.417746 1.951991 15 C 4.632747 3.624749 2.370290 2.459645 2.571395 16 C 5.204966 2.352309 3.637428 2.771949 2.587084 17 C 6.538333 1.348501 4.104980 4.158936 3.926076 18 C 7.285072 2.372910 3.642652 5.056948 4.922147 19 C 6.871481 3.608672 2.377621 4.862664 4.886918 20 C 5.646306 4.088135 1.369293 3.761572 3.917483 21 C 2.820344 5.913125 2.885798 2.401699 2.648603 22 C 1.788324 6.870335 4.198671 2.880633 2.958094 23 C 1.693133 8.728141 6.625247 4.453145 4.378382 24 C 2.566957 8.869970 6.093615 4.913550 4.859315 25 C 3.990638 10.138322 7.099612 6.367687 6.288639 26 C 4.671952 11.235750 8.449854 7.309800 7.205224 27 C 6.050390 12.443107 9.471022 8.650952 8.537132 28 C 6.765723 12.667159 9.339935 9.152001 9.048571 29 C 6.320635 11.709718 8.140378 8.424607 8.343265 30 C 5.016032 10.422508 6.934706 7.042500 6.976256 31 C 8.184324 13.994398 10.583622 10.572249 10.461455 32 H 8.234593 5.162266 5.288237 5.572721 6.130683 33 H 4.951888 5.643473 5.549205 2.718473 3.450273 34 H 4.889545 2.569109 4.530052 2.406067 2.088223 35 H 8.316279 2.599135 4.548811 6.102769 5.915534 36 H 3.769357 6.177179 2.222135 3.379929 3.598407 37 H 2.425308 9.526466 7.692193 5.228435 5.119579 38 H 4.370655 11.249267 8.821333 7.142281 7.031321 39 H 6.733234 13.308278 10.493831 9.431317 9.305724 40 H 7.160408 12.072029 8.283267 9.061834 8.989428 41 H 4.975121 9.728805 6.001389 6.616980 6.577134 42 H 4.809298 6.182483 2.383773 3.301269 4.069850 43 H 3.748534 6.598405 3.933108 2.495837 3.431917 6 7 8 9 10 6 N 0.000000 7 N 2.276099 0.000000 8 N 2.196885 1.361768 0.000000 9 N 7.969848 6.872541 5.994741 0.000000 10 N 15.514317 14.277954 13.469480 7.608877 0.000000 11 C 1.360861 1.324831 2.083147 7.946493 15.445203 12 C 1.321502 2.218846 1.351054 6.772463 14.277856 13 C 3.600487 2.435122 1.442370 4.622728 12.038614 14 C 4.293456 3.355759 2.474195 3.783257 11.383382 15 C 4.275708 3.154637 2.851703 4.755407 12.215090 16 C 4.093658 3.621318 3.386662 5.752664 13.177810 17 C 4.657569 4.140644 4.314760 6.863993 14.107607 18 C 5.355224 4.311003 4.793666 7.139213 14.150126 19 C 5.450311 3.887932 4.393230 6.363162 13.274224 20 C 4.954219 3.286602 3.462093 5.170232 12.309214 21 C 5.730664 4.561319 3.761795 2.383358 9.943191 22 C 6.698916 5.782021 4.812658 1.343161 8.906228 23 C 8.412415 7.895000 6.742044 2.313099 7.761676 24 C 8.820928 7.944540 6.941034 1.344428 6.858923 25 C 10.236697 9.242718 8.297020 2.435696 5.393508 26 C 11.223440 10.396398 9.365550 3.717136 4.833660 27 C 12.542516 11.617469 10.633928 4.858558 3.511875 28 C 12.964326 11.816745 10.955295 5.063699 2.593587 29 C 12.126044 10.819959 10.062082 4.216330 3.515151 30 C 10.759006 9.502185 8.714840 2.832455 4.835698 31 C 14.363289 13.162520 12.332434 6.457142 1.168700 32 H 2.150246 2.098953 3.125097 8.883331 16.348744 33 H 2.152905 3.243943 2.134031 6.581938 13.988629 34 H 3.940830 4.037338 3.533765 5.919140 13.358260 35 H 6.116873 5.167114 5.775209 8.113883 14.941787 36 H 6.245362 4.725062 4.194755 2.555924 9.743769 37 H 9.130049 8.788991 7.579536 3.348830 7.688953 38 H 11.056850 10.442892 9.321282 4.072079 5.635380 39 H 13.334076 12.514919 11.480868 5.822522 3.491100 40 H 12.634134 11.177765 10.529220 4.856218 3.495987 41 H 10.174557 8.770314 8.093245 2.467791 5.656354 42 H 4.224070 2.507952 2.055224 4.697550 11.872300 43 H 4.011717 3.254104 2.081289 4.504680 11.732335 11 12 13 14 15 11 C 0.000000 12 C 2.086589 0.000000 13 C 3.465781 2.524265 0.000000 14 C 4.261945 3.238072 1.550099 0.000000 15 C 3.963627 3.618539 2.530032 1.561841 0.000000 16 C 3.990444 3.688442 3.518110 2.560079 1.396078 17 C 4.332151 4.605262 4.640916 3.833113 2.401756 18 C 4.685477 5.368942 5.026429 4.366774 2.807625 19 C 4.619261 5.278362 4.362583 3.841629 2.406355 20 C 4.263729 4.485828 3.127626 2.578460 1.394552 21 C 5.614739 4.631229 2.493929 1.476273 2.479609 22 C 6.768818 5.493435 3.514208 2.568388 3.707849 23 C 8.751130 7.128208 5.527391 4.734480 5.963955 24 C 8.949792 7.565081 5.596435 4.792782 5.882668 25 C 10.304584 8.984182 6.912281 6.158201 7.162903 26 C 11.404246 9.938962 8.011704 7.288697 8.371933 27 C 12.669349 11.262762 9.251452 8.550616 9.575495 28 C 12.947138 11.720771 9.536461 8.845097 9.739311 29 C 11.994822 10.928792 8.637906 7.944076 8.726059 30 C 10.654381 9.561409 7.299006 6.571072 7.391206 31 C 14.315261 13.123807 10.905772 10.236085 11.092669 32 H 1.081272 3.129826 4.452596 5.210079 4.700860 33 H 3.147703 1.080274 2.851860 3.362129 4.045129 34 H 4.198999 3.468143 3.746282 2.775443 2.170637 35 H 5.402706 6.285491 6.089135 5.453591 3.893340 36 H 5.899258 5.256262 2.942428 2.194164 2.701493 37 H 9.576766 7.840657 6.428133 5.681793 6.930695 38 H 11.365516 9.756973 8.033205 7.324179 8.495539 39 H 13.531176 12.039083 10.120729 9.435479 10.506023 40 H 12.395241 11.481859 9.110567 8.444920 9.101885 41 H 9.959880 9.032796 6.688627 5.964806 6.653161 42 H 3.758558 3.344896 1.088534 2.182624 2.840849 43 H 4.132905 2.788505 1.093158 2.155523 3.467195 16 17 18 19 20 16 C 0.000000 17 C 1.388492 0.000000 18 C 2.434624 1.397027 0.000000 19 C 2.770758 2.373489 1.376588 0.000000 20 C 2.398648 2.739669 2.393414 1.367674 0.000000 21 C 3.617638 4.778201 5.096835 4.352383 3.048566 22 C 4.638610 5.857414 6.296705 5.637666 4.382499 23 C 6.644135 7.911358 8.528964 8.001609 6.782706 24 C 6.751298 7.920842 8.319954 7.630471 6.437534 25 C 8.071283 9.170458 9.460589 8.702629 7.564915 26 C 9.198958 10.340730 10.723452 10.025396 8.874640 27 C 10.437442 11.528537 11.828087 11.081146 9.972303 28 C 10.686391 11.682333 11.819253 10.982041 9.944569 29 C 9.737515 10.664794 10.689946 9.791821 8.798380 30 C 8.401215 9.373773 9.460531 8.587192 7.539394 31 C 12.049671 13.006534 13.087356 12.226212 11.230981 32 H 4.625546 4.665802 4.838673 4.869219 4.788600 33 H 4.056384 5.132510 6.053380 6.004448 5.110770 34 H 1.083195 2.135337 3.403145 3.852608 3.394919 35 H 3.404156 2.146277 1.088581 2.174524 3.395847 36 H 3.991179 4.935750 4.951876 3.984846 2.736415 37 H 7.514588 8.794086 9.488825 9.023435 7.814720 38 H 9.226271 10.430167 10.944536 10.333955 9.150432 39 H 11.320379 12.438487 12.797635 12.088187 10.966831 40 H 10.155907 10.989133 10.880213 9.922262 9.013371 41 H 7.725171 8.623875 8.599694 7.664717 6.659914 42 H 4.037480 4.979278 5.065324 4.152027 2.931037 43 H 4.372393 5.591156 6.076095 5.432916 4.162482 21 22 23 24 25 21 C 0.000000 22 C 1.381171 0.000000 23 C 3.799659 2.435233 0.000000 24 C 3.533703 2.227618 1.400433 0.000000 25 C 4.808203 3.603399 2.542890 1.465576 0.000000 26 C 6.025450 4.728893 3.004101 2.502977 1.402738 27 C 7.225653 5.986583 4.388070 3.771929 2.423248 28 C 7.427765 6.336843 5.208291 4.265353 2.799923 29 C 6.483238 5.551952 4.962032 3.755106 2.423003 30 C 5.117245 4.168773 3.790731 2.478525 1.403247 31 C 8.803996 7.746379 6.607291 5.690227 4.224809 32 H 6.528589 7.738763 9.785490 9.934269 11.268162 33 H 4.661207 5.275157 6.591646 7.206254 8.646387 34 H 3.915649 4.709841 6.424112 6.752246 8.132607 35 H 6.146914 7.324134 9.530974 9.293477 10.389148 36 H 1.084927 2.085219 4.466169 3.873982 4.929486 37 H 4.846895 3.498980 1.081554 2.234544 2.927515 38 H 6.200508 4.837947 2.690444 2.737151 2.165474 39 H 8.160006 6.875541 5.041421 4.648725 3.407463 40 H 6.968826 6.196575 5.910412 4.625239 3.407702 41 H 4.488678 3.779796 4.068195 2.668901 2.148290 42 H 2.686792 3.814927 5.964605 5.791577 6.979456 43 H 2.788217 3.421156 5.062049 5.279139 6.593807 26 27 28 29 30 26 C 0.000000 27 C 1.384587 0.000000 28 C 2.412146 1.403392 0.000000 29 C 2.790725 2.429451 1.403841 0.000000 30 C 2.417383 2.791119 2.412322 1.384045 0.000000 31 C 3.713996 2.449303 1.424887 2.451547 3.715207 32 H 12.401827 13.649447 13.875666 12.877218 11.551459 33 H 9.486059 10.838417 11.413709 10.732526 9.366129 34 H 9.147228 10.438133 10.824348 9.987448 8.632660 35 H 11.656716 12.727046 12.669240 11.516690 10.329197 36 H 6.257582 7.332152 7.327867 6.234336 4.934023 37 H 2.862821 4.193678 5.249665 5.291089 4.307838 38 H 1.085321 2.131018 3.389443 3.875975 3.407376 39 H 2.147868 1.084479 2.158114 3.411018 3.875577 40 H 3.875391 3.410862 2.158247 1.084691 2.147776 41 H 3.395919 3.875509 3.399663 2.146916 1.084480 42 H 8.161226 9.314342 9.451217 8.455136 7.170972 43 H 7.573283 8.830836 9.225014 8.444334 7.121806 31 32 33 34 35 31 C 0.000000 32 H 15.229286 0.000000 33 H 12.827420 4.162945 0.000000 34 H 12.213245 4.919190 3.585083 0.000000 35 H 13.903605 5.371851 6.998129 4.275772 0.000000 36 H 8.642243 6.712058 5.457329 4.528235 5.947922 37 H 6.575324 10.628954 7.196431 7.189188 10.482986 38 H 4.578285 12.395624 9.198652 9.049052 11.902930 39 H 2.670436 14.531826 11.548120 11.254006 13.702306 40 H 2.673260 13.225222 11.372630 10.504954 11.651999 41 H 4.595448 10.808753 8.949389 8.069707 9.447184 42 H 10.771312 4.602303 3.836958 4.495459 6.089519 43 H 10.597363 5.163384 2.771586 4.400516 7.146321 36 37 38 39 40 36 H 0.000000 37 H 5.544877 0.000000 38 H 6.605912 2.180608 0.000000 39 H 8.333036 4.634297 2.455862 0.000000 40 H 6.562147 6.318785 4.960610 4.304753 0.000000 41 H 4.125315 4.796328 4.299866 4.959982 2.481689 42 H 2.724118 6.925493 8.312764 10.235005 8.816165 43 H 3.398828 5.870761 7.503574 9.636502 9.003020 41 42 43 41 H 0.000000 42 H 6.460552 0.000000 43 H 6.643576 1.782461 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): 0.3453213 0.0570147 0.0542878 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 2809.6133565666 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14576.chk" B after Tr= -0.002224 0.001167 -0.000603 Rot= 1.000000 -0.000019 0.000004 0.000080 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 3.22D-15 for 3234. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2304 2124. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2881. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1976 741. Error on total polarization charges = 0.00790 SCF Done: E(RM06L) = -1754.61121751 A.U. after 10 cycles NFock= 10 Conv=0.31D-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 0.000008786 -0.000006403 -0.000005048 2 9 -0.000003008 -0.000002228 -0.000002561 3 9 0.000000705 0.000005235 0.000000641 4 8 0.000002664 0.000022157 -0.000021475 5 1 -0.000000487 -0.000003614 0.000004711 6 7 0.000010294 0.000002985 0.000014814 7 7 0.000014584 0.000001771 0.000008671 8 7 -0.000007006 0.000010447 0.000002259 9 7 -0.000000170 -0.000000890 0.000004294 10 7 -0.000015219 -0.000000172 -0.000005735 11 6 -0.000012479 -0.000010684 -0.000005792 12 6 -0.000000634 -0.000013333 -0.000008497 13 6 0.000018693 0.000003054 -0.000005427 14 6 -0.000005044 -0.000036364 0.000017914 15 6 -0.000008657 0.000022458 -0.000031470 16 6 -0.000001555 -0.000019263 0.000002187 17 6 0.000009576 -0.000002427 0.000010595 18 6 -0.000001788 0.000011535 -0.000004111 19 6 -0.000003493 -0.000015771 -0.000006537 20 6 0.000005965 -0.000005162 0.000007984 21 6 -0.000001570 0.000018930 0.000011283 22 6 -0.000003680 0.000004596 -0.000003787 23 6 -0.000013057 -0.000001453 0.000023056 24 6 0.000007672 -0.000004328 -0.000015968 25 6 -0.000001709 -0.000004565 0.000000159 26 6 -0.000002728 0.000002401 0.000012203 27 6 -0.000000842 -0.000008232 -0.000008362 28 6 -0.000015046 0.000006900 0.000002966 29 6 -0.000002142 -0.000001832 -0.000007221 30 6 -0.000003322 0.000015870 0.000005214 31 6 0.000022678 0.000005823 0.000002243 32 1 0.000001198 -0.000002471 0.000005764 33 1 0.000001955 0.000001430 -0.000004169 34 1 0.000007085 0.000003054 0.000004685 35 1 0.000008153 -0.000001099 0.000000535 36 1 -0.000001838 -0.000007934 -0.000002404 37 1 0.000000623 0.000006365 -0.000000488 38 1 -0.000001678 0.000004919 0.000000036 39 1 -0.000002470 0.000003837 -0.000001906 40 1 -0.000002157 0.000000159 -0.000002277 41 1 -0.000000852 -0.000002802 0.000002014 42 1 -0.000006799 -0.000003862 -0.000000009 43 1 -0.000001201 0.000000963 -0.000000982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036364 RMS 0.000009301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023234 RMS 0.000005031 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= -4.01D-08 DEPred=-5.08D-08 R= 7.89D-01 Trust test= 7.89D-01 RLast= 5.04D-03 DXMaxT set to 3.43D-01 ITU= 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00116 0.00585 0.00954 0.01019 0.01182 Eigenvalues --- 0.01234 0.01523 0.01577 0.01685 0.01783 Eigenvalues --- 0.01803 0.01828 0.02005 0.02041 0.02048 Eigenvalues --- 0.02103 0.02120 0.02127 0.02161 0.02170 Eigenvalues --- 0.02172 0.02192 0.02201 0.02206 0.02213 Eigenvalues --- 0.02228 0.02273 0.02305 0.02324 0.02375 Eigenvalues --- 0.02448 0.02475 0.02486 0.03358 0.04341 Eigenvalues --- 0.05039 0.05314 0.05524 0.07076 0.07237 Eigenvalues --- 0.08206 0.08411 0.09388 0.12698 0.14051 Eigenvalues --- 0.15757 0.15941 0.15977 0.15999 0.16002 Eigenvalues --- 0.16003 0.16008 0.16010 0.16063 0.16208 Eigenvalues --- 0.16648 0.17134 0.20476 0.22055 0.22625 Eigenvalues --- 0.22959 0.23314 0.23527 0.23617 0.23758 Eigenvalues --- 0.23956 0.24017 0.24701 0.24925 0.24969 Eigenvalues --- 0.25002 0.25061 0.25667 0.25757 0.26105 Eigenvalues --- 0.26663 0.28063 0.30420 0.32922 0.34047 Eigenvalues --- 0.34334 0.34583 0.34846 0.34994 0.35054 Eigenvalues --- 0.35140 0.35178 0.35290 0.35445 0.35603 Eigenvalues --- 0.35762 0.36142 0.36645 0.38356 0.38529 Eigenvalues --- 0.39888 0.40613 0.41458 0.41867 0.42300 Eigenvalues --- 0.43683 0.44267 0.44509 0.45197 0.45931 Eigenvalues --- 0.46247 0.46474 0.46656 0.46877 0.48980 Eigenvalues --- 0.49904 0.50027 0.50906 0.51207 0.52751 Eigenvalues --- 0.53156 0.53913 0.54335 0.54866 0.56005 Eigenvalues --- 0.59119 0.66172 1.22450 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-4.75340405D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.07258 0.00092 -0.07350 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00036784 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37944 0.00001 -0.00001 0.00002 0.00002 3.37946 R2 3.19956 0.00001 -0.00000 0.00004 0.00003 3.19959 R3 2.54830 0.00000 0.00000 0.00001 0.00001 2.54831 R4 2.58759 0.00000 -0.00001 -0.00004 -0.00005 2.58754 R5 1.82705 0.00000 0.00001 0.00001 0.00002 1.82707 R6 2.67915 -0.00002 -0.00001 -0.00006 -0.00006 2.67909 R7 2.57165 -0.00001 -0.00000 -0.00001 -0.00001 2.57164 R8 2.49728 -0.00001 0.00000 -0.00001 -0.00000 2.49727 R9 2.57337 -0.00001 -0.00000 -0.00001 -0.00001 2.57336 R10 2.50357 0.00000 0.00000 0.00000 0.00001 2.50357 R11 2.55312 0.00001 -0.00000 0.00001 0.00001 2.55313 R12 2.72568 -0.00001 0.00000 0.00000 0.00000 2.72569 R13 2.53821 0.00000 0.00000 -0.00000 -0.00000 2.53820 R14 2.54060 -0.00000 -0.00000 0.00001 0.00001 2.54061 R15 2.20852 -0.00000 -0.00000 -0.00000 -0.00000 2.20852 R16 2.04331 -0.00000 0.00000 -0.00000 0.00000 2.04331 R17 2.04142 -0.00000 0.00001 -0.00000 0.00000 2.04142 R18 2.92926 0.00001 0.00000 0.00003 0.00004 2.92930 R19 2.05703 -0.00001 0.00001 -0.00001 -0.00000 2.05703 R20 2.06577 -0.00000 0.00000 0.00000 0.00001 2.06578 R21 2.95145 0.00001 0.00001 0.00007 0.00008 2.95153 R22 2.78975 0.00002 -0.00001 0.00001 0.00000 2.78975 R23 2.63821 -0.00001 0.00000 -0.00001 -0.00001 2.63820 R24 2.63532 -0.00001 -0.00000 -0.00002 -0.00003 2.63530 R25 2.62387 -0.00000 -0.00000 -0.00000 -0.00001 2.62386 R26 2.04694 -0.00000 0.00000 -0.00001 -0.00000 2.04694 R27 2.64000 0.00001 -0.00000 0.00001 0.00000 2.64000 R28 2.60137 -0.00001 -0.00000 -0.00002 -0.00003 2.60135 R29 2.05712 -0.00000 0.00000 -0.00001 -0.00000 2.05712 R30 2.58453 -0.00000 0.00001 0.00001 0.00001 2.58455 R31 2.61003 0.00001 0.00000 0.00002 0.00002 2.61006 R32 2.05021 -0.00001 0.00000 -0.00001 -0.00000 2.05021 R33 2.64644 -0.00001 0.00000 -0.00002 -0.00002 2.64642 R34 2.04384 -0.00001 0.00000 -0.00001 -0.00000 2.04384 R35 2.76954 0.00001 -0.00000 0.00001 0.00001 2.76954 R36 2.65079 0.00000 -0.00000 0.00001 0.00000 2.65079 R37 2.65175 0.00001 -0.00000 0.00000 0.00000 2.65175 R38 2.61649 -0.00001 0.00000 -0.00001 -0.00001 2.61648 R39 2.05096 -0.00000 0.00001 -0.00000 0.00001 2.05097 R40 2.65203 0.00000 -0.00000 0.00000 0.00000 2.65203 R41 2.04937 -0.00000 0.00000 0.00000 0.00000 2.04937 R42 2.65287 0.00000 -0.00000 -0.00000 -0.00000 2.65287 R43 2.69265 -0.00000 0.00000 -0.00000 0.00000 2.69265 R44 2.61547 -0.00001 0.00000 -0.00000 -0.00000 2.61547 R45 2.04977 -0.00000 0.00000 0.00000 0.00001 2.04977 R46 2.04937 -0.00000 0.00000 -0.00000 0.00000 2.04937 A1 1.54859 0.00000 0.00000 0.00001 0.00001 1.54860 A2 1.89200 0.00000 -0.00000 0.00002 0.00001 1.89202 A3 1.78244 0.00000 -0.00000 0.00000 0.00000 1.78244 A4 1.77449 -0.00000 -0.00000 0.00000 -0.00000 1.77449 A5 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10347 -0.00000 0.00000 0.00001 0.00002 2.10349 A7 2.25591 0.00000 -0.00001 -0.00001 -0.00002 2.25589 A8 1.95411 0.00000 -0.00000 0.00002 0.00001 1.95412 A9 2.02237 0.00000 0.00000 -0.00000 0.00000 2.02237 A10 2.14661 0.00000 -0.00000 0.00000 -0.00000 2.14661 A11 2.11417 -0.00000 0.00000 -0.00000 -0.00000 2.11417 A12 1.92980 -0.00000 0.00000 -0.00000 -0.00000 1.92980 A13 2.21804 -0.00000 -0.00000 -0.00002 -0.00002 2.21803 A14 2.13533 0.00000 0.00000 0.00002 0.00002 2.13535 A15 1.94593 -0.00000 0.00001 0.00002 0.00002 1.94596 A16 1.88102 0.00000 0.00000 0.00000 0.00000 1.88103 A17 1.91238 0.00000 -0.00001 -0.00000 -0.00001 1.91236 A18 1.92679 -0.00000 0.00000 -0.00003 -0.00003 1.92676 A19 1.88533 0.00000 0.00000 -0.00000 0.00000 1.88533 A20 1.91240 0.00000 0.00000 0.00001 0.00001 1.91242 A21 1.81955 -0.00000 0.00001 -0.00000 0.00000 1.81955 A22 1.94057 -0.00001 0.00000 -0.00006 -0.00006 1.94051 A23 1.95752 0.00001 0.00000 0.00010 0.00011 1.95763 A24 1.89859 -0.00000 -0.00001 -0.00006 -0.00007 1.89852 A25 1.93669 -0.00000 -0.00001 -0.00002 -0.00003 1.93666 A26 1.90893 0.00000 0.00001 0.00004 0.00005 1.90898 A27 2.09047 -0.00002 -0.00000 -0.00008 -0.00008 2.09039 A28 2.11742 0.00001 0.00000 0.00002 0.00002 2.11744 A29 2.06872 0.00001 0.00000 0.00006 0.00006 2.06879 A30 2.08047 -0.00001 -0.00000 -0.00002 -0.00002 2.08045 A31 2.12409 -0.00000 0.00001 -0.00003 -0.00002 2.12407 A32 2.07699 0.00001 -0.00000 0.00005 0.00004 2.07703 A33 2.06826 0.00000 -0.00000 0.00001 0.00001 2.06827 A34 2.08726 -0.00000 -0.00000 -0.00001 -0.00001 2.08725 A35 2.12686 0.00000 0.00000 0.00000 0.00000 2.12687 A36 2.05392 -0.00000 -0.00000 -0.00003 -0.00003 2.05389 A37 2.07515 0.00001 0.00000 0.00004 0.00004 2.07520 A38 2.15323 -0.00000 -0.00000 -0.00001 -0.00001 2.15322 A39 2.11916 0.00001 0.00000 0.00007 0.00007 2.11923 A40 2.06114 0.00001 0.00001 0.00007 0.00007 2.06121 A41 2.10517 -0.00000 0.00000 0.00002 0.00002 2.10519 A42 2.11509 -0.00001 -0.00001 -0.00008 -0.00009 2.11500 A43 2.23370 0.00001 -0.00000 0.00005 0.00004 2.23374 A44 2.04331 -0.00001 0.00000 -0.00002 -0.00002 2.04329 A45 2.00598 -0.00001 -0.00000 -0.00003 -0.00003 2.00595 A46 1.96626 -0.00001 0.00000 -0.00002 -0.00002 1.96624 A47 2.18541 0.00001 -0.00000 0.00003 0.00003 2.18544 A48 2.13011 -0.00001 0.00000 -0.00002 -0.00001 2.13010 A49 1.95133 -0.00001 -0.00000 -0.00002 -0.00002 1.95131 A50 2.09896 0.00000 0.00000 0.00001 0.00002 2.09897 A51 2.23285 0.00000 -0.00000 0.00001 0.00000 2.23285 A52 2.00430 0.00001 0.00000 0.00001 0.00001 2.00431 A53 2.09640 -0.00000 0.00000 -0.00001 -0.00001 2.09640 A54 2.18246 -0.00000 -0.00000 -0.00000 -0.00001 2.18246 A55 2.12086 0.00000 -0.00000 0.00000 0.00000 2.12086 A56 2.08586 0.00000 0.00000 0.00000 0.00001 2.08586 A57 2.07647 -0.00000 0.00000 -0.00001 -0.00001 2.07647 A58 2.10787 0.00000 -0.00000 0.00001 0.00001 2.10788 A59 2.10248 -0.00000 -0.00000 -0.00001 -0.00001 2.10246 A60 2.07282 0.00000 0.00000 0.00000 0.00001 2.07283 A61 2.09105 0.00000 0.00000 0.00000 0.00000 2.09105 A62 2.10156 0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.09057 -0.00000 -0.00000 -0.00000 -0.00000 2.09056 A64 2.09200 -0.00000 -0.00000 -0.00001 -0.00001 2.09199 A65 2.09428 0.00000 -0.00000 0.00000 0.00000 2.09428 A66 2.09691 0.00000 0.00000 0.00000 0.00000 2.09691 A67 2.09142 0.00000 0.00000 0.00001 0.00001 2.09142 A68 2.08984 -0.00000 -0.00000 -0.00000 -0.00000 2.08984 A69 2.10193 -0.00000 0.00000 -0.00001 -0.00001 2.10192 A70 2.10756 -0.00000 -0.00000 -0.00000 -0.00000 2.10755 A71 2.07484 -0.00000 0.00000 -0.00000 -0.00000 2.07484 A72 2.10079 0.00000 -0.00000 0.00000 0.00000 2.10079 A73 3.14088 -0.00000 0.00000 -0.00001 -0.00001 3.14087 A74 3.14206 -0.00002 0.00000 -0.00057 -0.00056 3.14149 D1 -0.01424 0.00000 -0.00001 0.00004 0.00004 -0.01420 D2 3.07118 -0.00000 -0.00000 -0.00003 -0.00004 3.07114 D3 0.00507 -0.00000 0.00000 -0.00004 -0.00004 0.00503 D4 3.13689 0.00000 -0.00003 0.00003 -0.00000 3.13689 D5 -2.97971 0.00000 -0.00003 -0.00033 -0.00036 -2.98008 D6 -0.93686 -0.00001 -0.00004 -0.00044 -0.00048 -0.93734 D7 1.20674 -0.00000 -0.00002 -0.00036 -0.00038 1.20635 D8 0.00361 0.00001 -0.00002 0.00017 0.00015 0.00376 D9 3.13525 -0.00000 -0.00000 -0.00000 -0.00001 3.13525 D10 -0.01248 -0.00000 0.00001 -0.00010 -0.00009 -0.01257 D11 3.13294 -0.00000 -0.00000 -0.00005 -0.00005 3.13289 D12 -0.01386 0.00000 -0.00001 0.00009 0.00008 -0.01378 D13 -3.02984 0.00000 0.00000 0.00009 0.00009 -3.02975 D14 0.00636 -0.00001 0.00002 -0.00016 -0.00015 0.00621 D15 -3.12549 -0.00000 0.00000 0.00001 0.00001 -3.12548 D16 0.01753 -0.00000 0.00000 0.00001 0.00001 0.01754 D17 -3.12768 -0.00000 0.00001 -0.00004 -0.00003 -3.12770 D18 3.01930 0.00000 -0.00001 0.00001 0.00000 3.01930 D19 -0.12591 -0.00000 -0.00000 -0.00003 -0.00003 -0.12594 D20 1.72045 0.00000 -0.00002 0.00006 0.00005 1.72050 D21 -0.39670 0.00000 -0.00002 0.00009 0.00006 -0.39664 D22 -2.47654 0.00000 -0.00002 0.00007 0.00006 -2.47648 D23 -1.26828 -0.00000 -0.00000 0.00006 0.00006 -1.26822 D24 2.89775 0.00000 -0.00001 0.00008 0.00008 2.89783 D25 0.81792 -0.00000 -0.00000 0.00007 0.00007 0.81798 D26 0.01965 -0.00000 0.00001 -0.00003 -0.00003 0.01962 D27 -3.06780 0.00000 0.00001 0.00004 0.00005 -3.06776 D28 -0.01610 -0.00000 -0.00001 0.00000 -0.00000 -0.01610 D29 3.13193 0.00000 0.00001 0.00001 0.00002 3.13195 D30 1.18856 -0.00001 -0.00001 -0.00008 -0.00009 1.18847 D31 -0.88315 0.00000 -0.00001 0.00002 0.00001 -0.88314 D32 -2.98393 0.00000 -0.00000 0.00003 0.00002 -2.98391 D33 -3.00431 -0.00001 -0.00000 -0.00009 -0.00009 -3.00440 D34 1.20716 0.00000 -0.00000 0.00002 0.00002 1.20717 D35 -0.89362 0.00000 0.00000 0.00002 0.00003 -0.89359 D36 -0.91359 -0.00001 0.00000 -0.00009 -0.00009 -0.91368 D37 -2.98530 0.00000 0.00000 0.00001 0.00001 -2.98529 D38 1.19711 0.00000 0.00000 0.00002 0.00002 1.19713 D39 -0.08821 0.00001 -0.00001 0.00012 0.00011 -0.08809 D40 -3.10504 0.00001 -0.00001 0.00009 0.00008 -3.10496 D41 1.90581 0.00000 -0.00000 0.00005 0.00004 1.90585 D42 -1.11102 -0.00000 -0.00000 0.00002 0.00001 -1.11101 D43 -2.25953 -0.00000 -0.00002 0.00000 -0.00001 -2.25954 D44 1.00682 -0.00000 -0.00002 -0.00003 -0.00004 1.00678 D45 0.20958 0.00000 -0.00002 0.00030 0.00027 0.20986 D46 -2.95466 0.00000 -0.00002 0.00025 0.00023 -2.95443 D47 -1.81759 0.00000 -0.00003 0.00025 0.00022 -1.81737 D48 1.30135 0.00000 -0.00002 0.00020 0.00018 1.30153 D49 2.37096 0.00000 -0.00001 0.00031 0.00030 2.37126 D50 -0.79328 0.00000 -0.00001 0.00026 0.00025 -0.79303 D51 -3.03794 0.00000 0.00000 0.00004 0.00004 -3.03790 D52 0.04150 -0.00000 -0.00000 0.00001 0.00001 0.04151 D53 -0.01763 0.00000 0.00000 0.00006 0.00007 -0.01757 D54 3.06180 -0.00000 -0.00000 0.00004 0.00004 3.06184 D55 -0.00905 -0.00000 -0.00000 -0.00012 -0.00012 -0.00917 D56 3.06872 -0.00000 -0.00000 -0.00008 -0.00008 3.06864 D57 -3.02740 -0.00000 -0.00000 -0.00014 -0.00014 -3.02754 D58 0.05037 -0.00000 -0.00000 -0.00010 -0.00010 0.05027 D59 -3.13781 0.00000 -0.00000 0.00002 0.00002 -3.13779 D60 -0.03950 0.00000 0.00000 0.00003 0.00003 -0.03947 D61 0.06424 0.00000 -0.00000 0.00005 0.00005 0.06429 D62 -3.12063 0.00000 0.00000 0.00005 0.00006 -3.12057 D63 -3.12193 -0.00000 0.00000 -0.00008 -0.00008 -3.12201 D64 0.06330 -0.00000 -0.00000 -0.00010 -0.00011 0.06319 D65 0.06340 -0.00000 -0.00000 -0.00008 -0.00009 0.06331 D66 -3.03456 -0.00000 -0.00001 -0.00011 -0.00011 -3.03467 D67 -0.03031 0.00000 0.00000 0.00005 0.00005 -0.03026 D68 3.06554 0.00000 0.00001 0.00007 0.00008 3.06562 D69 3.05002 0.00000 0.00000 0.00008 0.00008 3.05010 D70 -0.02615 0.00000 0.00000 0.00004 0.00004 -0.02611 D71 0.03615 0.00000 -0.00000 0.00008 0.00007 0.03622 D72 3.11658 -0.00000 -0.00000 -0.00001 -0.00001 3.11657 D73 -3.08321 0.00000 -0.00001 0.00012 0.00012 -3.08309 D74 -0.00278 0.00000 -0.00000 0.00004 0.00003 -0.00274 D75 0.00499 0.00000 0.00000 0.00003 0.00003 0.00503 D76 3.13979 0.00000 -0.00002 0.00002 0.00001 3.13980 D77 -3.12589 -0.00000 0.00003 -0.00004 -0.00001 -3.12590 D78 0.00890 -0.00000 0.00002 -0.00005 -0.00003 0.00887 D79 -3.09416 -0.00000 0.00028 -0.00000 0.00028 -3.09388 D80 0.04501 -0.00000 0.00028 -0.00001 0.00027 0.04528 D81 0.05457 0.00000 0.00030 0.00001 0.00031 0.05487 D82 -3.08946 0.00000 0.00030 -0.00000 0.00030 -3.08916 D83 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14082 D84 0.00427 -0.00000 0.00003 -0.00001 0.00002 0.00429 D85 0.00165 0.00000 0.00001 0.00000 0.00001 0.00166 D86 -3.13491 0.00000 0.00003 -0.00000 0.00003 -3.13488 D87 -3.14085 -0.00000 -0.00000 0.00000 0.00000 -3.14085 D88 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D89 -0.00163 -0.00000 -0.00001 -0.00000 -0.00001 -0.00163 D90 3.14013 -0.00000 -0.00001 -0.00001 -0.00001 3.14012 D91 -0.00068 -0.00000 -0.00000 -0.00001 -0.00001 -0.00069 D92 -3.14039 0.00000 0.00001 0.00000 0.00001 -3.14038 D93 3.13596 -0.00000 -0.00003 -0.00001 -0.00003 3.13593 D94 -0.00375 0.00000 -0.00002 0.00001 -0.00001 -0.00376 D95 -0.00035 0.00000 -0.00000 0.00002 0.00002 -0.00033 D96 -3.14067 0.00000 0.00000 0.00003 0.00004 -3.14064 D97 3.13938 0.00000 -0.00001 0.00000 -0.00001 3.13937 D98 -0.00095 0.00000 -0.00001 0.00002 0.00002 -0.00094 D99 0.00037 -0.00000 0.00000 -0.00002 -0.00002 0.00035 D100 -3.14116 -0.00000 -0.00000 -0.00000 -0.00001 -3.14117 D101 3.14070 -0.00000 -0.00000 -0.00003 -0.00004 3.14066 D102 -0.00084 -0.00000 -0.00001 -0.00002 -0.00003 -0.00086 D103 0.00063 0.00000 0.00000 0.00001 0.00001 0.00064 D104 -3.14113 0.00000 0.00000 0.00002 0.00002 -3.14111 D105 -3.14102 -0.00000 0.00001 -0.00000 0.00000 -3.14102 D106 0.00041 -0.00000 0.00001 0.00000 0.00001 0.00041 Item Value Threshold Converged? Maximum Force 0.000023 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001860 0.000006 NO RMS Displacement 0.000368 0.000004 NO Predicted change in Energy=-2.371790D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.186943 5.354179 7.777980 2 9 0 0.038530 7.364025 1.078959 3 9 0 2.836894 10.169185 4.825078 4 8 0 2.574766 5.935145 5.054794 5 1 0 1.624247 5.758240 5.054343 6 7 0 4.935250 6.175138 1.638914 7 7 0 4.790569 8.218686 2.630682 8 7 0 4.642914 7.222805 3.547643 9 7 0 1.779706 7.734050 8.789507 10 7 0 0.065921 9.105014 16.075011 11 6 0 4.966121 7.529781 1.512748 12 6 0 4.719661 6.021767 2.933657 13 6 0 4.287107 7.529570 4.911363 14 6 0 2.769382 7.335505 5.159785 15 6 0 1.976842 8.100063 4.052168 16 6 0 1.294251 7.382795 3.067982 17 6 0 0.698025 8.070486 2.019414 18 6 0 0.721374 9.465306 1.944434 19 6 0 1.425839 10.145965 2.911589 20 6 0 2.052855 9.487439 3.933230 21 6 0 2.380808 7.853890 6.486311 22 6 0 2.096056 7.134075 7.630184 23 6 0 1.812293 5.509299 9.421859 24 6 0 1.631118 6.848287 9.789928 25 6 0 1.296288 7.312279 11.139195 26 6 0 1.189962 6.419830 12.216185 27 6 0 0.873633 6.875153 13.484918 28 6 0 0.656825 8.244813 13.700652 29 6 0 0.762032 9.146361 12.629716 30 6 0 1.078768 8.679933 11.365713 31 6 0 0.332217 8.717839 15.004946 32 1 0 5.132062 8.029510 0.568352 33 1 0 4.616208 5.090306 3.470937 34 1 0 1.265444 6.299987 3.069709 35 1 0 0.154149 9.959428 1.157602 36 1 0 2.326086 8.931596 6.598633 37 1 0 1.730305 4.630858 10.047459 38 1 0 1.359383 5.357883 12.069580 39 1 0 0.794049 6.180126 14.313595 40 1 0 0.594437 10.204606 12.798797 41 1 0 1.162721 9.368723 10.532276 42 1 0 4.574428 8.561357 5.105701 43 1 0 4.828530 6.864713 5.589471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.316559 0.000000 3 F 5.685626 5.452813 0.000000 4 O 2.811347 4.927622 4.248361 0.000000 5 H 2.810355 4.571293 4.580339 0.966842 0.000000 6 N 6.776083 5.069996 5.523328 4.159053 4.775113 7 N 6.440415 5.071505 3.526566 4.000083 4.685459 8 N 5.236345 5.226345 3.684387 2.864752 3.677967 9 N 2.617788 7.913353 4.771187 4.220931 4.228409 10 N 9.349236 15.096800 11.634936 11.738294 11.622581 11 C 7.190981 4.949424 4.740421 4.561527 5.181638 12 C 5.507068 5.211002 4.931871 3.017830 3.761428 13 C 4.166595 5.724083 3.012993 2.344115 3.201387 14 C 3.334641 4.910347 2.854177 1.417711 1.951978 15 C 4.633109 3.624745 2.370305 2.459602 2.571539 16 C 5.205407 2.352318 3.637458 2.771792 2.587219 17 C 6.538829 1.348509 4.105003 4.158771 3.926215 18 C 7.285569 2.372910 3.642662 5.056821 4.922301 19 C 6.871845 3.608649 2.377616 4.862547 4.887012 20 C 5.646585 4.088184 1.369266 3.761528 3.917592 21 C 2.820381 5.913179 2.885879 2.401759 2.648522 22 C 1.788332 6.870578 4.198732 2.880838 2.958122 23 C 1.693151 8.728701 6.625310 4.453534 4.378645 24 C 2.566950 8.870360 6.093602 4.913836 4.859425 25 C 3.990637 10.138687 7.099538 6.367961 6.288721 26 C 4.671964 11.236330 8.449764 7.310138 7.205435 27 C 6.050396 12.443641 9.470896 8.651269 8.537302 28 C 6.765727 12.667486 9.339792 9.152263 9.048625 29 C 6.320629 11.709832 8.140245 8.424806 8.343204 30 C 5.016026 10.422620 6.934608 7.042696 6.976190 31 C 8.184330 13.994720 10.583455 10.572508 10.461504 32 H 8.234675 5.162137 5.288263 5.572638 6.130869 33 H 4.951927 5.643270 5.549294 2.718426 3.450383 34 H 4.889942 2.569159 4.530063 2.405826 2.088301 35 H 8.316849 2.599167 4.548792 6.102651 5.915721 36 H 3.769368 6.177134 2.222171 3.379940 3.598277 37 H 2.425335 9.527135 7.692261 5.228861 5.119907 38 H 4.370663 11.250022 8.821251 7.142661 7.031642 39 H 6.733246 13.308944 10.493701 9.431668 9.305964 40 H 7.160400 12.071973 8.283119 9.061986 8.989286 41 H 4.975112 9.728711 6.001308 6.617109 6.576955 42 H 4.809070 6.182444 2.383879 3.301246 4.069849 43 H 3.748236 6.598342 3.933248 2.495882 3.431920 6 7 8 9 10 6 N 0.000000 7 N 2.276098 0.000000 8 N 2.196887 1.361763 0.000000 9 N 7.969859 6.872503 5.994704 0.000000 10 N 15.514362 14.277880 13.469467 7.608888 0.000000 11 C 1.360856 1.324834 2.083145 7.946457 15.445155 12 C 1.321500 2.218845 1.351058 6.772460 14.277916 13 C 3.600486 2.435130 1.442372 4.622648 12.038583 14 C 4.293480 3.355826 2.474233 3.783276 11.383409 15 C 4.275665 3.154640 2.851678 4.755545 12.215167 16 C 4.093597 3.621351 3.386622 5.752816 13.177923 17 C 4.657382 4.140595 4.314649 6.864210 14.107786 18 C 5.354932 4.310841 4.793492 7.139492 14.150358 19 C 5.450058 3.887765 4.393063 6.363370 13.274360 20 C 4.954132 3.286555 3.462030 5.170340 12.309225 21 C 5.730676 4.561349 3.761804 2.383358 9.943197 22 C 6.698948 5.782024 4.812640 1.343159 8.906242 23 C 8.412517 7.894998 6.742027 2.313104 7.761663 24 C 8.820966 7.944490 6.940987 1.344432 6.858931 25 C 10.236722 9.242638 8.296961 2.435696 5.393513 26 C 11.223445 10.396255 9.365430 3.717136 4.833654 27 C 12.542511 11.617311 10.633804 4.858555 3.511874 28 C 12.964336 11.816631 10.955227 5.063703 2.593587 29 C 12.126073 10.819906 10.062076 4.216336 3.515158 30 C 10.759046 9.502157 8.714849 2.832463 4.835705 31 C 14.363289 13.162389 12.332358 6.457147 1.168699 32 H 2.150240 2.098955 3.125094 8.883298 16.348669 33 H 2.152895 3.243947 2.134045 6.581969 13.988769 34 H 3.940843 4.037407 3.533740 5.919214 13.358327 35 H 6.116489 5.166869 5.774982 8.114229 14.942119 36 H 6.245367 4.725098 4.194782 2.555891 9.743725 37 H 9.130176 8.788989 7.579518 3.348834 7.688929 38 H 11.056831 10.442702 9.321101 4.072066 5.635380 39 H 13.334058 12.514725 11.480708 5.822521 3.491092 40 H 12.634171 11.177745 10.529253 4.856225 3.495999 41 H 10.174618 8.770350 8.093318 2.467807 5.656362 42 H 4.224079 2.507959 2.055227 4.697375 11.872151 43 H 4.011708 3.254092 2.081284 4.504587 11.732346 11 12 13 14 15 11 C 0.000000 12 C 2.086583 0.000000 13 C 3.465781 2.524261 0.000000 14 C 4.261958 3.238077 1.550118 0.000000 15 C 3.963542 3.618485 2.530020 1.561885 0.000000 16 C 3.990361 3.688342 3.518065 2.560056 1.396075 17 C 4.331942 4.605067 4.640848 3.833099 2.401736 18 C 4.685135 5.368689 5.026350 4.366792 2.807603 19 C 4.618958 5.278139 4.362507 3.841638 2.406292 20 C 4.263599 4.485742 3.127599 2.578502 1.394538 21 C 5.614732 4.631227 2.493917 1.476274 2.479686 22 C 6.768817 5.493441 3.514130 2.568426 3.708038 23 C 8.751172 7.128266 5.527276 4.734587 5.964287 24 C 8.949770 7.565096 5.596322 4.792832 5.882886 25 C 10.304535 8.984194 6.912171 6.158237 7.163079 26 C 11.404163 9.938941 8.011508 7.288745 8.372188 27 C 12.669248 11.262740 9.251266 8.550650 9.575711 28 C 12.947058 11.720783 9.536358 8.845120 9.739438 29 C 11.994777 10.928836 8.637890 7.944087 8.726101 30 C 10.654355 9.561460 7.299001 6.571088 7.391260 31 C 14.315165 13.123814 10.905667 10.236103 11.092781 32 H 1.081273 3.129821 4.452599 5.210102 4.700784 33 H 3.147695 1.080274 2.851867 3.362127 4.045086 34 H 4.198992 3.468073 3.746200 2.775346 2.170619 35 H 5.402258 6.285176 6.089029 5.453612 3.893323 36 H 5.899245 5.256268 2.942475 2.194151 2.701463 37 H 9.576824 7.840731 6.428006 5.681915 6.931067 38 H 11.365403 9.756910 8.032924 7.324230 8.495863 39 H 13.531054 12.039040 10.120495 9.435521 10.506285 40 H 12.395209 11.481925 9.110612 8.444917 9.101850 41 H 9.959891 9.032881 6.688717 5.964812 6.653126 42 H 3.758574 3.344904 1.088533 2.182620 2.840805 43 H 4.132906 2.788504 1.093162 2.155543 3.467205 16 17 18 19 20 16 C 0.000000 17 C 1.388489 0.000000 18 C 2.434625 1.397029 0.000000 19 C 2.770719 2.373458 1.376575 0.000000 20 C 2.398679 2.739710 2.393458 1.367682 0.000000 21 C 3.617667 4.778268 5.096963 4.352495 3.048649 22 C 4.638798 5.857653 6.296995 5.637891 4.382655 23 C 6.644555 7.911856 8.529477 8.001977 6.782958 24 C 6.751573 7.921194 8.320348 7.630751 6.437694 25 C 8.071521 9.170779 9.460955 8.702876 7.565028 26 C 9.199337 10.341219 10.723963 10.025729 8.874805 27 C 10.437777 11.528983 11.828561 11.081446 9.972430 28 C 10.686583 11.682611 11.819579 10.982243 9.944625 29 C 9.737566 10.664901 10.690119 9.791928 8.798377 30 C 8.401270 9.373884 9.460710 8.587312 7.539411 31 C 12.049854 13.006803 13.087671 12.226400 11.231019 32 H 4.625493 4.665614 4.838314 4.868904 4.788473 33 H 4.056264 5.132305 6.053146 6.004250 5.110702 34 H 1.083192 2.135357 3.403160 3.852568 3.394928 35 H 3.404177 2.146304 1.088579 2.174503 3.395875 36 H 3.991110 4.935720 4.951920 3.984900 2.736419 37 H 7.515079 8.794666 9.489407 9.023844 7.815000 38 H 9.226769 10.430793 10.945161 10.334357 9.150646 39 H 11.320796 12.439034 12.798196 12.088539 10.966991 40 H 10.155842 10.989099 10.880252 9.922276 9.013301 41 H 7.725082 8.623815 8.599718 7.664738 6.659868 42 H 4.037433 4.979219 5.065250 4.151953 2.930980 43 H 4.372349 5.591088 6.076027 5.432860 4.162475 21 22 23 24 25 21 C 0.000000 22 C 1.381182 0.000000 23 C 3.799705 2.435265 0.000000 24 C 3.533717 2.227629 1.400424 0.000000 25 C 4.808206 3.603406 2.542880 1.465579 0.000000 26 C 6.025454 4.728906 3.004101 2.502982 1.402740 27 C 7.225649 5.986591 4.388062 3.771931 2.423249 28 C 7.427762 6.336853 5.208283 4.265360 2.799928 29 C 6.483235 5.551957 4.962017 3.755110 2.423002 30 C 5.117247 4.168780 3.790719 2.478532 1.403247 31 C 8.803992 7.746390 6.607285 5.690236 4.224816 32 H 6.528590 7.738774 9.785547 9.934252 11.268110 33 H 4.661212 5.275177 6.591735 7.206310 8.646456 34 H 3.915588 4.709942 6.424488 6.752458 8.132791 35 H 6.147068 7.324476 9.531581 9.293960 10.389614 36 H 1.084924 2.085209 4.466174 3.873954 4.929439 37 H 4.846944 3.499013 1.081553 2.234536 2.927504 38 H 6.200504 4.837952 2.690442 2.737144 2.165470 39 H 8.160003 6.875552 5.041419 4.648730 3.407467 40 H 6.968821 6.196578 5.910397 4.625245 3.407702 41 H 4.488684 3.779802 4.068184 2.668909 2.148291 42 H 2.686738 3.814771 5.964367 5.791344 6.979215 43 H 2.788214 3.421035 5.061821 5.278972 6.593670 26 27 28 29 30 26 C 0.000000 27 C 1.384582 0.000000 28 C 2.412144 1.403394 0.000000 29 C 2.790717 2.429446 1.403838 0.000000 30 C 2.417382 2.791118 2.412324 1.384045 0.000000 31 C 3.713995 2.449307 1.424888 2.451549 3.715211 32 H 12.401744 13.649339 13.875569 12.877151 11.551418 33 H 9.486104 10.838467 11.413794 10.732637 9.366237 34 H 9.147573 10.438435 10.824496 9.987442 8.632652 35 H 11.657355 12.727652 12.669676 11.516944 10.329451 36 H 6.257527 7.332087 7.327809 6.234289 4.933983 37 H 2.862825 4.193671 5.249652 5.291065 4.307819 38 H 1.085324 2.131020 3.389447 3.875970 3.407373 39 H 2.147867 1.084482 2.158115 3.411015 3.875578 40 H 3.875386 3.410861 2.158246 1.084694 2.147774 41 H 3.395919 3.875508 3.399664 2.146917 1.084480 42 H 8.160866 9.313992 9.450979 8.455022 7.170876 43 H 7.573008 8.830595 9.224915 8.444369 7.121848 31 32 33 34 35 31 C 0.000000 32 H 15.229169 0.000000 33 H 12.827507 4.162935 0.000000 34 H 12.213387 4.919225 3.584960 0.000000 35 H 13.904035 5.371352 6.997846 4.275820 0.000000 36 H 8.642182 6.712045 5.457348 4.528093 5.947988 37 H 6.575313 10.629030 7.196539 7.189651 10.483677 38 H 4.578291 12.395521 9.198650 9.049534 11.903700 39 H 2.670438 14.531699 11.548153 11.254401 13.703019 40 H 2.673262 13.225161 11.372761 10.504830 11.652098 41 H 4.595451 10.808744 8.949521 8.069548 9.447257 42 H 10.771068 4.602320 3.836977 4.495379 6.089413 43 H 10.597268 5.163383 2.771604 4.400420 7.146227 36 37 38 39 40 36 H 0.000000 37 H 5.544882 0.000000 38 H 6.605846 2.180624 0.000000 39 H 8.332969 4.634298 2.455868 0.000000 40 H 6.562104 6.318760 4.960608 4.304753 0.000000 41 H 4.125293 4.796308 4.299863 4.959984 2.481687 42 H 2.724145 6.925233 8.312302 10.234591 8.816141 43 H 3.398917 5.870501 7.503155 9.636184 9.003156 41 42 43 41 H 0.000000 42 H 6.460596 0.000000 43 H 6.643759 1.782471 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): 0.3453246 0.0570140 0.0542862 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 2809.5998405700 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14576.chk" B after Tr= -0.000211 0.000161 -0.000108 Rot= 1.000000 -0.000003 0.000002 0.000010 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= 37023507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 558. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1766 1271. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3036. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 1102 493. Error on total polarization charges = 0.00790 SCF Done: E(RM06L) = -1754.61121753 A.U. after 8 cycles NFock= 8 Conv=0.86D-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 0.000003393 -0.000005484 -0.000011039 2 9 0.000001067 -0.000000288 0.000000126 3 9 0.000009259 0.000005998 0.000006883 4 8 -0.000005395 0.000003203 0.000001947 5 1 0.000009245 -0.000001488 0.000005916 6 7 -0.000007072 0.000001122 0.000011766 7 7 -0.000002274 0.000002760 0.000003150 8 7 -0.000006344 0.000003815 0.000005170 9 7 -0.000002131 0.000001040 0.000004242 10 7 0.000004013 0.000003749 0.000001180 11 6 0.000010770 -0.000005000 -0.000002939 12 6 0.000005911 -0.000013759 -0.000006328 13 6 0.000016868 0.000001577 -0.000002958 14 6 -0.000000421 -0.000016054 -0.000000010 15 6 -0.000003218 0.000007798 -0.000009324 16 6 0.000000550 -0.000010520 -0.000002156 17 6 0.000001846 -0.000004450 0.000002271 18 6 -0.000001756 0.000008637 -0.000003803 19 6 0.000004332 -0.000009090 0.000001034 20 6 -0.000010884 -0.000004794 -0.000010877 21 6 -0.000003267 0.000010141 0.000010890 22 6 0.000000072 0.000003101 -0.000002566 23 6 -0.000005604 -0.000001616 0.000014181 24 6 0.000004933 0.000000357 -0.000014392 25 6 -0.000001252 -0.000004245 0.000001866 26 6 -0.000003603 -0.000000955 0.000005259 27 6 0.000000499 -0.000006903 -0.000001890 28 6 0.000002143 0.000008012 0.000006993 29 6 -0.000000262 0.000003086 -0.000006177 30 6 -0.000004191 0.000013772 0.000003076 31 6 -0.000015609 -0.000001494 -0.000009707 32 1 0.000000885 -0.000002302 0.000006136 33 1 0.000002192 0.000002816 -0.000002527 34 1 0.000005277 0.000004751 0.000002250 35 1 0.000006112 -0.000003861 0.000000789 36 1 -0.000002052 -0.000005951 -0.000002659 37 1 0.000000134 0.000005586 -0.000001762 38 1 -0.000002440 0.000005864 0.000000759 39 1 -0.000001749 0.000004716 -0.000003314 40 1 -0.000001239 -0.000001385 -0.000002334 41 1 -0.000001478 -0.000002798 0.000002081 42 1 -0.000004488 -0.000002650 -0.000000095 43 1 -0.000002774 0.000003188 -0.000001105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016868 RMS 0.000005923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017359 RMS 0.000003508 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= -1.96D-08 DEPred=-2.37D-08 R= 8.28D-01 Trust test= 8.28D-01 RLast= 1.38D-03 DXMaxT set to 3.43D-01 ITU= 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00148 0.00581 0.00799 0.01005 0.01179 Eigenvalues --- 0.01241 0.01525 0.01578 0.01688 0.01785 Eigenvalues --- 0.01803 0.01827 0.02003 0.02041 0.02048 Eigenvalues --- 0.02086 0.02120 0.02127 0.02164 0.02170 Eigenvalues --- 0.02173 0.02182 0.02197 0.02206 0.02213 Eigenvalues --- 0.02228 0.02274 0.02306 0.02334 0.02402 Eigenvalues --- 0.02454 0.02475 0.02497 0.03446 0.05060 Eigenvalues --- 0.05329 0.05513 0.05818 0.07100 0.07279 Eigenvalues --- 0.08257 0.08411 0.09367 0.12699 0.13746 Eigenvalues --- 0.15819 0.15881 0.15984 0.15999 0.16003 Eigenvalues --- 0.16003 0.16009 0.16017 0.16105 0.16161 Eigenvalues --- 0.16511 0.17547 0.20494 0.22052 0.22736 Eigenvalues --- 0.22912 0.23006 0.23584 0.23654 0.23898 Eigenvalues --- 0.23982 0.24082 0.24846 0.24933 0.24954 Eigenvalues --- 0.24999 0.25137 0.25706 0.25834 0.26107 Eigenvalues --- 0.26553 0.28369 0.31849 0.32899 0.34088 Eigenvalues --- 0.34287 0.34639 0.34849 0.34992 0.35055 Eigenvalues --- 0.35140 0.35182 0.35286 0.35452 0.35610 Eigenvalues --- 0.35785 0.36180 0.37101 0.38283 0.39561 Eigenvalues --- 0.40110 0.40458 0.41456 0.41918 0.42299 Eigenvalues --- 0.43560 0.44388 0.44624 0.45198 0.45919 Eigenvalues --- 0.46242 0.46629 0.46676 0.47562 0.49002 Eigenvalues --- 0.49752 0.50602 0.51009 0.51192 0.52559 Eigenvalues --- 0.53208 0.53911 0.54838 0.55863 0.56868 Eigenvalues --- 0.59170 0.65499 1.22486 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-8.05350124D-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: 1.38514 -0.52781 0.14267 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021131 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 3.37946 0.00000 0.00001 0.00001 0.00002 3.37948 R2 3.19959 0.00001 0.00001 0.00001 0.00003 3.19962 R3 2.54831 -0.00000 0.00000 0.00000 0.00000 2.54831 R4 2.58754 0.00001 -0.00000 0.00000 -0.00000 2.58754 R5 1.82707 -0.00001 -0.00000 -0.00000 -0.00000 1.82706 R6 2.67909 -0.00000 -0.00001 -0.00002 -0.00003 2.67905 R7 2.57164 -0.00000 -0.00000 -0.00000 -0.00000 2.57164 R8 2.49727 -0.00001 -0.00000 -0.00001 -0.00001 2.49726 R9 2.57336 -0.00000 -0.00000 -0.00000 -0.00000 2.57336 R10 2.50357 0.00000 0.00000 -0.00000 0.00000 2.50357 R11 2.55313 0.00001 0.00001 0.00001 0.00001 2.55314 R12 2.72569 -0.00001 -0.00000 -0.00001 -0.00002 2.72567 R13 2.53820 -0.00000 -0.00000 -0.00000 -0.00000 2.53820 R14 2.54061 -0.00000 0.00000 -0.00001 -0.00000 2.54060 R15 2.20852 0.00000 0.00000 -0.00000 -0.00000 2.20852 R16 2.04331 -0.00001 -0.00000 -0.00000 -0.00001 2.04330 R17 2.04142 -0.00001 -0.00001 -0.00000 -0.00001 2.04142 R18 2.92930 0.00000 0.00001 0.00000 0.00001 2.92931 R19 2.05703 -0.00000 -0.00001 0.00000 -0.00001 2.05702 R20 2.06578 -0.00001 -0.00000 -0.00000 -0.00001 2.06577 R21 2.95153 0.00001 0.00002 0.00003 0.00005 2.95159 R22 2.78975 0.00000 0.00001 -0.00001 0.00000 2.78976 R23 2.63820 -0.00000 -0.00000 0.00000 -0.00000 2.63819 R24 2.63530 -0.00000 -0.00000 -0.00001 -0.00001 2.63528 R25 2.62386 0.00000 -0.00000 0.00000 0.00000 2.62386 R26 2.04694 -0.00001 -0.00000 -0.00001 -0.00001 2.04693 R27 2.64000 0.00000 0.00001 0.00000 0.00001 2.64001 R28 2.60135 -0.00000 -0.00001 -0.00001 -0.00002 2.60133 R29 2.05712 -0.00000 -0.00000 -0.00000 -0.00001 2.05711 R30 2.58455 -0.00001 -0.00000 -0.00000 -0.00001 2.58454 R31 2.61006 -0.00001 0.00001 -0.00001 -0.00000 2.61005 R32 2.05021 -0.00001 -0.00001 -0.00000 -0.00001 2.05020 R33 2.64642 -0.00000 -0.00001 -0.00000 -0.00001 2.64641 R34 2.04384 -0.00001 -0.00001 -0.00000 -0.00001 2.04383 R35 2.76954 0.00000 0.00001 0.00000 0.00001 2.76955 R36 2.65079 0.00000 0.00000 -0.00000 0.00000 2.65080 R37 2.65175 0.00001 0.00000 0.00000 0.00001 2.65176 R38 2.61648 -0.00001 -0.00000 -0.00001 -0.00001 2.61647 R39 2.05097 -0.00000 -0.00001 0.00000 -0.00000 2.05096 R40 2.65203 0.00000 0.00000 0.00000 0.00001 2.65204 R41 2.04937 -0.00000 -0.00000 -0.00000 -0.00000 2.04937 R42 2.65287 0.00000 0.00000 -0.00000 0.00000 2.65287 R43 2.69265 -0.00001 -0.00000 -0.00000 -0.00001 2.69264 R44 2.61547 -0.00001 -0.00000 -0.00000 -0.00001 2.61546 R45 2.04977 -0.00000 -0.00000 0.00000 -0.00000 2.04977 R46 2.04937 -0.00000 -0.00000 -0.00000 -0.00001 2.04936 A1 1.54860 -0.00000 0.00000 -0.00001 -0.00001 1.54860 A2 1.89202 0.00000 0.00001 0.00001 0.00001 1.89203 A3 1.78244 0.00000 0.00000 0.00001 0.00001 1.78245 A4 1.77449 -0.00000 0.00000 -0.00001 -0.00001 1.77449 A5 1.91553 0.00000 -0.00000 0.00001 0.00001 1.91554 A6 2.10349 -0.00000 0.00000 -0.00001 -0.00001 2.10348 A7 2.25589 0.00000 0.00000 -0.00000 0.00000 2.25589 A8 1.95412 -0.00000 0.00001 -0.00001 -0.00001 1.95412 A9 2.02237 0.00000 -0.00000 0.00000 0.00000 2.02237 A10 2.14661 0.00000 0.00000 0.00001 0.00001 2.14662 A11 2.11417 -0.00000 -0.00000 -0.00001 -0.00001 2.11416 A12 1.92980 -0.00000 -0.00000 -0.00001 -0.00001 1.92979 A13 2.21803 -0.00000 -0.00000 -0.00000 -0.00001 2.21802 A14 2.13535 0.00000 0.00001 0.00001 0.00002 2.13537 A15 1.94596 -0.00001 0.00000 -0.00002 -0.00002 1.94594 A16 1.88103 0.00000 0.00000 0.00001 0.00001 1.88104 A17 1.91236 0.00000 0.00001 0.00000 0.00001 1.91237 A18 1.92676 -0.00000 -0.00001 -0.00001 -0.00002 1.92673 A19 1.88533 0.00000 -0.00000 0.00000 0.00000 1.88534 A20 1.91242 0.00000 0.00000 0.00002 0.00002 1.91243 A21 1.81955 -0.00000 -0.00001 -0.00001 -0.00002 1.81954 A22 1.94051 0.00001 -0.00003 0.00005 0.00002 1.94053 A23 1.95763 -0.00001 0.00004 -0.00002 0.00001 1.95764 A24 1.89852 -0.00001 -0.00002 -0.00003 -0.00005 1.89847 A25 1.93666 0.00000 0.00000 -0.00000 -0.00000 1.93666 A26 1.90898 0.00000 0.00001 0.00002 0.00003 1.90900 A27 2.09039 0.00000 -0.00002 -0.00000 -0.00003 2.09037 A28 2.11744 -0.00000 0.00001 -0.00001 -0.00001 2.11743 A29 2.06879 0.00000 0.00002 0.00001 0.00003 2.06881 A30 2.08045 -0.00000 -0.00001 -0.00001 -0.00001 2.08043 A31 2.12407 -0.00000 -0.00001 -0.00001 -0.00003 2.12404 A32 2.07703 0.00001 0.00002 0.00002 0.00004 2.07707 A33 2.06827 0.00000 0.00000 0.00000 0.00001 2.06827 A34 2.08725 -0.00000 -0.00000 -0.00001 -0.00001 2.08724 A35 2.12687 0.00000 -0.00000 0.00001 0.00001 2.12687 A36 2.05389 -0.00000 -0.00001 -0.00001 -0.00002 2.05387 A37 2.07520 0.00000 0.00001 0.00001 0.00002 2.07522 A38 2.15322 0.00000 -0.00000 0.00000 0.00000 2.15322 A39 2.11923 0.00000 0.00002 0.00002 0.00004 2.11927 A40 2.06121 -0.00000 0.00002 0.00001 0.00003 2.06124 A41 2.10519 -0.00000 0.00000 0.00000 0.00000 2.10519 A42 2.11500 0.00000 -0.00002 -0.00001 -0.00003 2.11497 A43 2.23374 -0.00002 0.00002 -0.00006 -0.00004 2.23370 A44 2.04329 0.00001 -0.00001 0.00003 0.00002 2.04331 A45 2.00595 0.00001 -0.00001 0.00003 0.00002 2.00597 A46 1.96624 0.00000 -0.00001 0.00002 0.00001 1.96625 A47 2.18544 -0.00001 0.00002 -0.00003 -0.00002 2.18543 A48 2.13010 0.00000 -0.00001 0.00002 0.00001 2.13010 A49 1.95131 -0.00000 -0.00001 -0.00000 -0.00001 1.95131 A50 2.09897 0.00000 0.00000 -0.00000 0.00000 2.09897 A51 2.23285 0.00000 0.00001 0.00000 0.00001 2.23286 A52 2.00431 0.00001 0.00000 0.00001 0.00002 2.00433 A53 2.09640 -0.00000 -0.00000 -0.00000 -0.00001 2.09639 A54 2.18246 -0.00000 -0.00000 -0.00001 -0.00001 2.18245 A55 2.12086 -0.00000 0.00000 -0.00000 0.00000 2.12086 A56 2.08586 0.00000 -0.00000 0.00000 -0.00000 2.08586 A57 2.07647 -0.00000 -0.00000 -0.00000 -0.00000 2.07646 A58 2.10788 0.00000 0.00000 0.00000 0.00000 2.10788 A59 2.10246 -0.00000 -0.00000 -0.00000 -0.00000 2.10246 A60 2.07283 -0.00000 -0.00000 0.00000 -0.00000 2.07283 A61 2.09105 -0.00000 -0.00000 0.00000 0.00000 2.09105 A62 2.10157 -0.00000 0.00000 -0.00000 0.00000 2.10157 A63 2.09056 0.00000 -0.00000 -0.00000 -0.00000 2.09056 A64 2.09199 0.00000 -0.00000 -0.00000 -0.00000 2.09199 A65 2.09428 -0.00000 0.00000 0.00000 0.00000 2.09428 A66 2.09691 0.00000 0.00000 0.00000 0.00000 2.09691 A67 2.09142 0.00000 0.00000 0.00000 0.00000 2.09143 A68 2.08984 0.00000 0.00000 -0.00000 0.00000 2.08984 A69 2.10192 -0.00000 -0.00000 -0.00000 -0.00000 2.10192 A70 2.10755 -0.00000 0.00000 -0.00000 -0.00000 2.10755 A71 2.07484 -0.00000 -0.00000 -0.00000 -0.00001 2.07483 A72 2.10079 0.00000 0.00000 0.00000 0.00001 2.10080 A73 3.14087 -0.00000 -0.00001 0.00000 -0.00000 3.14087 A74 3.14149 0.00001 -0.00029 0.00047 0.00018 3.14168 D1 -0.01420 0.00000 0.00003 -0.00000 0.00002 -0.01418 D2 3.07114 0.00000 -0.00001 -0.00001 -0.00002 3.07113 D3 0.00503 -0.00000 -0.00002 -0.00000 -0.00002 0.00501 D4 3.13689 0.00000 0.00003 0.00002 0.00004 3.13693 D5 -2.98008 -0.00000 -0.00008 -0.00027 -0.00035 -2.98042 D6 -0.93734 -0.00001 -0.00011 -0.00029 -0.00040 -0.93774 D7 1.20635 -0.00000 -0.00010 -0.00025 -0.00034 1.20601 D8 0.00376 -0.00000 0.00008 -0.00017 -0.00009 0.00367 D9 3.13525 -0.00000 -0.00000 -0.00001 -0.00001 3.13524 D10 -0.01257 0.00000 -0.00004 0.00011 0.00007 -0.01249 D11 3.13289 0.00000 -0.00002 0.00004 0.00002 3.13292 D12 -0.01378 -0.00000 0.00005 -0.00007 -0.00002 -0.01380 D13 -3.02975 -0.00000 0.00003 -0.00006 -0.00003 -3.02978 D14 0.00621 0.00000 -0.00008 0.00015 0.00007 0.00628 D15 -3.12548 -0.00000 -0.00000 -0.00001 -0.00001 -3.12549 D16 0.01754 -0.00000 -0.00000 -0.00003 -0.00003 0.01751 D17 -3.12770 0.00000 -0.00002 0.00004 0.00001 -3.12769 D18 3.01930 -0.00000 0.00001 -0.00004 -0.00002 3.01927 D19 -0.12594 0.00000 -0.00001 0.00003 0.00002 -0.12592 D20 1.72050 0.00000 0.00004 0.00005 0.00009 1.72059 D21 -0.39664 0.00000 0.00005 0.00007 0.00012 -0.39652 D22 -2.47648 -0.00000 0.00004 0.00005 0.00009 -2.47640 D23 -1.26822 0.00000 0.00002 0.00006 0.00008 -1.26814 D24 2.89783 0.00000 0.00003 0.00008 0.00011 2.89794 D25 0.81798 -0.00000 0.00002 0.00005 0.00007 0.81806 D26 0.01962 -0.00000 -0.00002 0.00001 -0.00002 0.01961 D27 -3.06776 0.00000 0.00001 0.00002 0.00002 -3.06773 D28 -0.01610 -0.00000 0.00001 -0.00001 -0.00000 -0.01611 D29 3.13195 -0.00000 -0.00000 -0.00000 -0.00001 3.13194 D30 1.18847 0.00000 -0.00003 -0.00003 -0.00006 1.18841 D31 -0.88314 -0.00000 0.00001 -0.00007 -0.00006 -0.88320 D32 -2.98391 -0.00000 0.00001 -0.00007 -0.00006 -2.98397 D33 -3.00440 0.00000 -0.00004 -0.00004 -0.00008 -3.00448 D34 1.20717 -0.00000 0.00000 -0.00007 -0.00007 1.20710 D35 -0.89359 -0.00000 0.00000 -0.00007 -0.00007 -0.89366 D36 -0.91368 0.00000 -0.00004 -0.00003 -0.00006 -0.91374 D37 -2.98529 -0.00000 0.00000 -0.00006 -0.00006 -2.98534 D38 1.19713 -0.00000 0.00000 -0.00006 -0.00006 1.19707 D39 -0.08809 -0.00000 0.00005 -0.00003 0.00002 -0.08808 D40 -3.10496 0.00000 0.00004 0.00002 0.00006 -3.10490 D41 1.90585 -0.00000 0.00002 -0.00004 -0.00002 1.90583 D42 -1.11101 0.00000 0.00001 0.00002 0.00003 -1.11099 D43 -2.25954 0.00000 0.00001 -0.00005 -0.00003 -2.25958 D44 1.00678 0.00000 0.00000 0.00001 0.00001 1.00679 D45 0.20986 -0.00000 0.00013 -0.00001 0.00012 0.20998 D46 -2.95443 -0.00000 0.00010 0.00001 0.00011 -2.95432 D47 -1.81737 -0.00000 0.00011 0.00002 0.00013 -1.81724 D48 1.30153 -0.00000 0.00009 0.00003 0.00012 1.30165 D49 2.37126 0.00000 0.00012 0.00005 0.00018 2.37144 D50 -0.79303 0.00000 0.00010 0.00007 0.00017 -0.79286 D51 -3.03790 0.00000 0.00001 0.00004 0.00005 -3.03785 D52 0.04151 0.00000 0.00001 0.00002 0.00003 0.04154 D53 -0.01757 -0.00000 0.00002 -0.00002 0.00000 -0.01757 D54 3.06184 -0.00000 0.00001 -0.00004 -0.00002 3.06182 D55 -0.00917 0.00000 -0.00003 -0.00001 -0.00004 -0.00921 D56 3.06864 -0.00000 -0.00003 -0.00009 -0.00012 3.06852 D57 -3.02754 0.00000 -0.00004 0.00005 0.00001 -3.02753 D58 0.05027 -0.00000 -0.00003 -0.00003 -0.00007 0.05020 D59 -3.13779 0.00000 0.00001 0.00001 0.00002 -3.13778 D60 -0.03947 0.00000 0.00001 0.00005 0.00006 -0.03941 D61 0.06429 0.00000 0.00002 0.00002 0.00004 0.06433 D62 -3.12057 0.00000 0.00002 0.00007 0.00009 -3.12049 D63 -3.12201 0.00000 -0.00003 0.00001 -0.00001 -3.12203 D64 0.06319 -0.00000 -0.00003 -0.00004 -0.00007 0.06312 D65 0.06331 -0.00000 -0.00003 -0.00003 -0.00006 0.06325 D66 -3.03467 -0.00000 -0.00003 -0.00009 -0.00012 -3.03479 D67 -0.03026 -0.00000 0.00001 -0.00002 -0.00001 -0.03026 D68 3.06562 0.00000 0.00002 0.00003 0.00005 3.06567 D69 3.05010 -0.00000 0.00002 -0.00003 -0.00000 3.05010 D70 -0.02611 0.00000 0.00002 0.00005 0.00007 -0.02603 D71 0.03622 -0.00000 0.00003 -0.00003 -0.00000 0.03622 D72 3.11657 -0.00000 -0.00000 -0.00004 -0.00004 3.11652 D73 -3.08309 -0.00000 0.00005 -0.00005 0.00001 -3.08308 D74 -0.00274 -0.00000 0.00002 -0.00005 -0.00004 -0.00278 D75 0.00503 0.00000 0.00002 0.00001 0.00002 0.00505 D76 3.13980 0.00000 0.00002 -0.00000 0.00002 3.13982 D77 -3.12590 -0.00000 -0.00004 -0.00001 -0.00005 -3.12595 D78 0.00887 -0.00000 -0.00003 -0.00002 -0.00005 0.00882 D79 -3.09388 -0.00000 -0.00023 -0.00007 -0.00030 -3.09418 D80 0.04528 -0.00000 -0.00023 -0.00007 -0.00030 0.04497 D81 0.05487 -0.00000 -0.00024 -0.00006 -0.00031 0.05457 D82 -3.08916 -0.00000 -0.00024 -0.00006 -0.00030 -3.08946 D83 3.14082 -0.00000 -0.00000 -0.00001 -0.00001 3.14082 D84 0.00429 -0.00000 -0.00002 -0.00001 -0.00003 0.00426 D85 0.00166 -0.00000 -0.00000 -0.00001 -0.00001 0.00165 D86 -3.13488 -0.00000 -0.00002 -0.00001 -0.00003 -3.13491 D87 -3.14085 0.00000 0.00000 0.00001 0.00001 -3.14084 D88 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D89 -0.00163 0.00000 0.00000 0.00001 0.00001 -0.00162 D90 3.14012 -0.00000 0.00000 0.00000 0.00000 3.14012 D91 -0.00069 0.00000 -0.00000 0.00001 0.00001 -0.00068 D92 -3.14038 -0.00000 -0.00000 -0.00000 -0.00001 -3.14038 D93 3.13593 0.00000 0.00002 0.00001 0.00003 3.13596 D94 -0.00376 -0.00000 0.00002 0.00000 0.00002 -0.00374 D95 -0.00033 -0.00000 0.00001 -0.00001 -0.00000 -0.00033 D96 -3.14064 -0.00000 0.00001 -0.00002 -0.00001 -3.14065 D97 3.13937 -0.00000 0.00001 0.00000 0.00001 3.13938 D98 -0.00094 -0.00000 0.00001 -0.00001 0.00000 -0.00093 D99 0.00035 0.00000 -0.00001 0.00001 0.00000 0.00035 D100 -3.14117 0.00000 -0.00000 0.00000 0.00000 -3.14117 D101 3.14066 0.00000 -0.00001 0.00002 0.00001 3.14067 D102 -0.00086 0.00000 -0.00001 0.00002 0.00001 -0.00085 D103 0.00064 -0.00000 0.00000 -0.00001 -0.00001 0.00064 D104 -3.14111 -0.00000 0.00000 -0.00000 0.00000 -3.14111 D105 -3.14102 -0.00000 -0.00001 -0.00000 -0.00001 -3.14103 D106 0.00041 0.00000 -0.00000 0.00000 -0.00000 0.00041 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000889 0.000006 NO RMS Displacement 0.000211 0.000004 NO Predicted change in Energy=-7.725169D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.187155 5.354254 7.777991 2 9 0 0.038743 7.363932 1.078700 3 9 0 2.836706 10.169282 4.824997 4 8 0 2.574685 5.935227 5.054817 5 1 0 1.624185 5.758230 5.054649 6 7 0 4.935152 6.175071 1.639087 7 7 0 4.790523 8.218678 2.630737 8 7 0 4.642796 7.222849 3.547739 9 7 0 1.779565 7.734079 8.789514 10 7 0 0.066138 9.104893 16.075120 11 6 0 4.966137 7.529703 1.512856 12 6 0 4.719538 6.021766 2.933827 13 6 0 4.286946 7.529709 4.911418 14 6 0 2.769214 7.335582 5.159793 15 6 0 1.976734 8.100117 4.052078 16 6 0 1.294260 7.382788 3.067859 17 6 0 0.698149 8.070429 2.019192 18 6 0 0.721563 9.465245 1.944104 19 6 0 1.425921 10.145928 2.911310 20 6 0 2.052768 9.487482 3.933102 21 6 0 2.380570 7.853983 6.486294 22 6 0 2.095956 7.134143 7.630185 23 6 0 1.812524 5.509335 9.421892 24 6 0 1.631164 6.848297 9.789942 25 6 0 1.296327 7.312256 11.139225 26 6 0 1.189835 6.419764 12.216164 27 6 0 0.873516 6.875055 13.484905 28 6 0 0.656875 8.244734 13.700709 29 6 0 0.762244 9.146325 12.629825 30 6 0 1.078969 8.679929 11.365812 31 6 0 0.332266 8.717726 15.005011 32 1 0 5.132136 8.029380 0.568446 33 1 0 4.616026 5.090332 3.471137 34 1 0 1.265495 6.299985 3.069657 35 1 0 0.154520 9.959342 1.157131 36 1 0 2.325678 8.931679 6.598574 37 1 0 1.730742 4.630894 10.047514 38 1 0 1.359098 5.357802 12.069501 39 1 0 0.793798 6.179992 14.313536 40 1 0 0.594782 10.204582 12.798956 41 1 0 1.163048 9.368748 10.532415 42 1 0 4.574176 8.561532 5.105680 43 1 0 4.828375 6.864938 5.589601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.316759 0.000000 3 F 5.685647 5.452828 0.000000 4 O 2.811296 4.927646 4.248376 0.000000 5 H 2.810110 4.571659 4.580429 0.966840 0.000000 6 N 6.775792 5.069738 5.523335 4.158911 4.775178 7 N 6.440238 5.071372 3.526618 4.000032 4.685601 8 N 5.236109 5.226218 3.684402 2.864670 3.678029 9 N 2.617800 7.913540 4.771284 4.220906 4.228160 10 N 9.349244 15.097162 11.635043 11.738257 11.622325 11 C 7.190774 4.949261 4.740479 4.561456 5.181801 12 C 5.506764 5.210829 4.931883 3.017694 3.761456 13 C 4.166408 5.724022 3.012974 2.344093 3.201398 14 C 3.334578 4.910355 2.854207 1.417694 1.951970 15 C 4.633191 3.624742 2.370317 2.459630 2.571745 16 C 5.205531 2.352324 3.637475 2.771808 2.587542 17 C 6.538999 1.348510 4.105016 4.158785 3.926551 18 C 7.285769 2.372906 3.642670 5.056839 4.922618 19 C 6.871986 3.608632 2.377616 4.862539 4.887239 20 C 5.646663 4.088199 1.369265 3.761537 3.917764 21 C 2.820378 5.913237 2.885928 2.401757 2.648378 22 C 1.788342 6.870726 4.198793 2.880816 2.957886 23 C 1.693166 8.728956 6.625368 4.453495 4.378382 24 C 2.566952 8.870593 6.093682 4.913791 4.859146 25 C 3.990644 10.138952 7.099636 6.367922 6.288445 26 C 4.671974 11.236528 8.449877 7.310094 7.205108 27 C 6.050401 12.443864 9.471011 8.651222 8.536979 28 C 6.765739 12.667794 9.339904 9.152228 9.048355 29 C 6.320638 11.710203 8.140342 8.424776 8.342986 30 C 5.016040 10.422983 6.934700 7.042671 6.975985 31 C 8.184337 13.995036 10.583568 10.572469 10.461231 32 H 8.234485 5.161960 5.288328 5.572572 6.131057 33 H 4.951571 5.643095 5.549293 2.718264 3.450321 34 H 4.890017 2.569204 4.530054 2.405803 2.088624 35 H 8.317103 2.599175 4.548784 6.102676 5.916071 36 H 3.769374 6.177127 2.222248 3.379928 3.598134 37 H 2.425345 9.527433 7.692307 5.228819 5.119662 38 H 4.370669 11.250137 8.821366 7.142609 7.031270 39 H 6.733248 13.309120 10.493821 9.431614 9.305611 40 H 7.160407 12.072401 8.283205 9.061959 8.989104 41 H 4.975120 9.729136 6.001384 6.617090 6.576809 42 H 4.808923 6.182310 2.383788 3.301216 4.069835 43 H 3.747967 6.598317 3.933199 2.495891 3.431881 6 7 8 9 10 6 N 0.000000 7 N 2.276097 0.000000 8 N 2.196876 1.361761 0.000000 9 N 7.969745 6.872499 5.994635 0.000000 10 N 15.514194 14.277837 13.469341 7.608878 0.000000 11 C 1.360853 1.324834 2.083137 7.946431 15.445088 12 C 1.321493 2.218857 1.351065 6.772335 14.277723 13 C 3.600468 2.435114 1.442363 4.622591 12.038466 14 C 4.293419 3.355842 2.474214 3.783263 11.383385 15 C 4.275577 3.154627 2.851638 4.755645 12.215297 16 C 4.093417 3.621276 3.386526 5.752935 13.178117 17 C 4.657151 4.140469 4.314520 6.864389 14.108106 18 C 5.354681 4.310664 4.793334 7.139743 14.150796 19 C 5.449859 3.887616 4.392917 6.363596 13.274738 20 C 4.954060 3.286537 3.461981 5.170473 12.309414 21 C 5.730624 4.561382 3.761795 2.383359 9.943186 22 C 6.698814 5.781989 4.812549 1.343157 8.906231 23 C 8.412257 7.894860 6.741828 2.313110 7.761658 24 C 8.820772 7.944415 6.940844 1.344430 6.858935 25 C 10.236545 9.242585 8.296836 2.435692 5.393512 26 C 11.223271 10.396223 9.365333 3.717141 4.833648 27 C 12.542339 11.617282 10.633706 4.858554 3.511873 28 C 12.964177 11.816599 10.955118 5.063698 2.593583 29 C 12.125916 10.819858 10.061944 4.216322 3.515158 30 C 10.758887 9.502101 8.714712 2.832451 4.835701 31 C 14.363132 13.162362 12.332250 6.457139 1.168698 32 H 2.150241 2.098947 3.125082 8.883293 16.348640 33 H 2.152883 3.243959 2.134060 6.581796 13.988515 34 H 3.940624 4.037308 3.533611 5.919261 13.358444 35 H 6.116161 5.166618 5.774774 8.114544 14.942700 36 H 6.245378 4.725205 4.194845 2.555915 9.743739 37 H 9.129861 8.788802 7.579272 3.348837 7.688927 38 H 11.056655 10.442680 9.321024 4.072076 5.635372 39 H 13.333885 12.514705 11.480623 5.822521 3.491091 40 H 12.634019 11.177689 10.529110 4.856204 3.496002 41 H 10.174460 8.770277 8.093159 2.467781 5.656360 42 H 4.224070 2.507928 2.055228 4.697356 11.872079 43 H 4.011718 3.254063 2.081283 4.504452 11.732110 11 12 13 14 15 11 C 0.000000 12 C 2.086586 0.000000 13 C 3.465765 2.524261 0.000000 14 C 4.261960 3.238024 1.550124 0.000000 15 C 3.963528 3.618425 2.530001 1.561912 0.000000 16 C 3.990275 3.688207 3.518020 2.560059 1.396073 17 C 4.331799 4.604904 4.640777 3.833103 2.401726 18 C 4.684945 5.368510 5.026252 4.366805 2.807594 19 C 4.618814 5.277986 4.362396 3.841634 2.406261 20 C 4.263592 4.485689 3.127544 2.578515 1.394532 21 C 5.614749 4.631178 2.493924 1.476276 2.479733 22 C 6.768761 5.493300 3.514058 2.568402 3.708122 23 C 8.751001 7.127995 5.527120 4.734546 5.964396 24 C 8.949666 7.564888 5.596204 4.792796 5.882989 25 C 10.304454 8.984002 6.912066 6.158209 7.163193 26 C 11.404088 9.938761 8.011453 7.288726 8.372281 27 C 12.669178 11.262559 9.251203 8.550629 9.575808 28 C 12.946999 11.720604 9.536263 8.845099 9.739560 29 C 11.994715 10.928651 8.637753 7.944060 8.726241 30 C 10.654287 9.561273 7.298857 6.571063 7.391405 31 C 14.315111 13.123636 10.905571 10.236081 11.092901 32 H 1.081269 3.129821 4.452576 5.210108 4.700772 33 H 3.147693 1.080271 2.851888 3.362056 4.045016 34 H 4.198880 3.467891 3.746128 2.775302 2.170596 35 H 5.401976 6.284945 6.088902 5.453626 3.893314 36 H 5.899330 5.256284 2.942547 2.194160 2.701462 37 H 9.576600 7.840406 6.427813 5.681864 6.931181 38 H 11.365326 9.756738 8.032908 7.324214 8.495930 39 H 13.530984 12.038864 10.120456 9.435500 10.506366 40 H 12.395151 11.481739 9.110448 8.444887 9.102002 41 H 9.959821 9.032688 6.688528 5.964780 6.653291 42 H 3.758549 3.344919 1.088530 2.182606 2.840719 43 H 4.132885 2.788533 1.093159 2.155548 3.467203 16 17 18 19 20 16 C 0.000000 17 C 1.388489 0.000000 18 C 2.434632 1.397032 0.000000 19 C 2.770702 2.373441 1.376567 0.000000 20 C 2.398691 2.739723 2.393473 1.367679 0.000000 21 C 3.617706 4.778325 5.097054 4.352572 3.048699 22 C 4.638896 5.857793 6.297182 5.638047 4.382750 23 C 6.644709 7.912079 8.529755 8.002196 6.783081 24 C 6.751710 7.921407 8.320635 7.630995 6.437828 25 C 8.071674 9.171022 9.461287 8.703164 7.565184 26 C 9.199446 10.341406 10.724245 10.025983 8.874946 27 C 10.437896 11.529191 11.828874 11.081727 9.972580 28 C 10.686754 11.682890 11.819966 10.982582 9.944802 29 C 9.737777 10.665233 10.690556 9.792304 8.798570 30 C 8.401485 9.374210 9.461133 8.587673 7.539602 31 C 12.050024 13.007088 13.088071 12.226751 11.231198 32 H 4.625412 4.665468 4.838109 4.868760 4.788474 33 H 4.056120 5.132142 6.052977 6.004101 5.110639 34 H 1.083186 2.135376 3.403175 3.852543 3.394919 35 H 3.404191 2.146316 1.088575 2.174492 3.395881 36 H 3.991094 4.935721 4.951966 3.984957 2.736446 37 H 7.515252 8.794919 9.489712 9.024075 7.815125 38 H 9.226826 10.430911 10.945373 10.334557 9.150761 39 H 11.320885 12.439203 12.798474 12.088796 10.967128 40 H 10.156084 10.989477 10.880740 9.922690 9.013507 41 H 7.725339 8.624195 8.600192 7.665139 6.660078 42 H 4.037326 4.979074 5.065065 4.151757 2.930840 43 H 4.372335 5.591045 6.075948 5.432755 4.162418 21 22 23 24 25 21 C 0.000000 22 C 1.381181 0.000000 23 C 3.799709 2.435272 0.000000 24 C 3.533710 2.227620 1.400419 0.000000 25 C 4.808202 3.603400 2.542875 1.465584 0.000000 26 C 6.025466 4.728910 3.004093 2.502990 1.402741 27 C 7.225653 5.986588 4.388052 3.771935 2.423248 28 C 7.427758 6.336847 5.208282 4.265368 2.799931 29 C 6.483216 5.551942 4.962017 3.755114 2.423003 30 C 5.117230 4.168768 3.790725 2.478540 1.403252 31 C 8.803984 7.746379 6.607280 5.690240 4.224815 32 H 6.528615 7.738734 9.785396 9.934172 11.268055 33 H 4.661138 5.274997 6.591409 7.206049 8.646208 34 H 3.915573 4.709979 6.424582 6.752525 8.132870 35 H 6.147179 7.324708 9.531936 9.294326 10.390042 36 H 1.084918 2.085217 4.466194 3.873973 4.929463 37 H 4.846944 3.499016 1.081549 2.234532 2.927499 38 H 6.200526 4.837961 2.690425 2.737148 2.165467 39 H 8.160012 6.875551 5.041404 4.648732 3.407464 40 H 6.968791 6.196556 5.910398 4.625245 3.407700 41 H 4.488649 3.779778 4.068188 2.668908 2.148288 42 H 2.686751 3.814727 5.964253 5.791270 6.979158 43 H 2.788193 3.420901 5.061568 5.278760 6.593465 26 27 28 29 30 26 C 0.000000 27 C 1.384577 0.000000 28 C 2.412144 1.403398 0.000000 29 C 2.790714 2.429447 1.403838 0.000000 30 C 2.417383 2.791118 2.412323 1.384041 0.000000 31 C 3.713990 2.449308 1.424884 2.451547 3.715207 32 H 12.401691 13.649295 13.875543 12.877127 11.551385 33 H 9.485866 10.838227 11.413556 10.732394 9.365995 34 H 9.147604 10.438474 10.824589 9.987579 8.632793 35 H 11.657731 12.728071 12.670185 11.517509 10.329988 36 H 6.257569 7.332124 7.327832 6.234291 4.933986 37 H 2.862809 4.193656 5.249653 5.291071 4.307830 38 H 1.085321 2.131013 3.389444 3.875965 3.407372 39 H 2.147861 1.084480 2.158116 3.411013 3.875576 40 H 3.875382 3.410861 2.158245 1.084692 2.147767 41 H 3.395915 3.875504 3.399663 2.146915 1.084477 42 H 8.160877 9.313995 9.450933 8.454913 7.170756 43 H 7.572878 8.830450 9.224712 8.444104 7.121576 31 32 33 34 35 31 C 0.000000 32 H 15.229149 0.000000 33 H 12.827269 4.162930 0.000000 34 H 12.213479 4.919124 3.584760 0.000000 35 H 13.904566 5.371030 6.997636 4.275852 0.000000 36 H 8.642202 6.712138 5.457334 4.528030 5.948051 37 H 6.575310 10.628825 7.196157 7.189771 10.484070 38 H 4.578285 12.395459 9.198423 9.049512 11.903990 39 H 2.670439 14.531652 11.547917 11.254408 13.703399 40 H 2.673263 13.225145 11.372518 10.504999 11.652727 41 H 4.595447 10.808712 8.949277 8.069732 9.447850 42 H 10.771023 4.602282 3.837019 4.495260 6.089193 43 H 10.597064 5.163351 2.771680 4.400387 7.146120 36 37 38 39 40 36 H 0.000000 37 H 5.544897 0.000000 38 H 6.605900 2.180583 0.000000 39 H 8.333011 4.634275 2.455861 0.000000 40 H 6.562090 6.318768 4.960601 4.304752 0.000000 41 H 4.125269 4.796318 4.299856 4.959978 2.481683 42 H 2.724240 6.925081 8.312365 10.234627 8.815990 43 H 3.398961 5.870202 7.503095 9.636078 9.002851 41 42 43 41 H 0.000000 42 H 6.460406 0.000000 43 H 6.643425 1.782478 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): 0.3453412 0.0570133 0.0542856 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 2809.6058000386 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14576.chk" B after Tr= 0.000177 -0.000070 0.000012 Rot= 1.000000 0.000001 -0.000001 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2114. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2001 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2661. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2684 597. Error on total polarization charges = 0.00790 SCF Done: E(RM06L) = -1754.61121754 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000658 -0.000002942 -0.000001672 2 9 0.000002098 -0.000000977 0.000000549 3 9 0.000006829 0.000004645 0.000008433 4 8 -0.000007767 -0.000002382 0.000001501 5 1 0.000006566 -0.000001498 0.000001508 6 7 0.000006262 -0.000000890 0.000005135 7 7 0.000005172 -0.000002085 0.000002718 8 7 -0.000003134 0.000001124 0.000006773 9 7 -0.000002031 -0.000000600 0.000001047 10 7 -0.000002638 0.000003259 0.000000316 11 6 -0.000001823 -0.000002635 -0.000004427 12 6 -0.000000360 -0.000005010 -0.000004800 13 6 0.000010279 0.000000736 0.000000084 14 6 0.000001412 -0.000000762 -0.000001932 15 6 0.000001964 -0.000002686 0.000001457 16 6 -0.000000038 -0.000003446 -0.000001277 17 6 0.000001292 -0.000004504 -0.000002451 18 6 -0.000000835 0.000002062 -0.000003081 19 6 0.000005069 -0.000000889 0.000004520 20 6 -0.000008924 -0.000004966 -0.000015156 21 6 -0.000003313 0.000004018 0.000004487 22 6 0.000003157 0.000002955 -0.000001833 23 6 -0.000000832 -0.000000782 0.000005371 24 6 0.000000189 0.000001610 -0.000005569 25 6 -0.000001393 -0.000001456 0.000001651 26 6 -0.000001657 -0.000000724 0.000000854 27 6 -0.000001657 -0.000002083 0.000000995 28 6 -0.000002494 0.000003939 0.000002750 29 6 -0.000001654 0.000003874 -0.000003665 30 6 -0.000002233 0.000006829 0.000000638 31 6 -0.000003190 0.000000438 -0.000005386 32 1 0.000001421 -0.000002315 0.000003418 33 1 0.000001360 0.000002367 -0.000000128 34 1 0.000002546 0.000001259 0.000002403 35 1 0.000002956 -0.000003710 -0.000000344 36 1 -0.000001235 -0.000002569 -0.000002049 37 1 -0.000000613 0.000003483 -0.000000900 38 1 -0.000002001 0.000004455 0.000001174 39 1 -0.000002098 0.000003737 -0.000002049 40 1 -0.000001713 -0.000000377 -0.000001869 41 1 -0.000001469 -0.000000928 0.000000789 42 1 -0.000001343 -0.000002149 -0.000000218 43 1 -0.000001470 0.000002577 0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015156 RMS 0.000003482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012132 RMS 0.000001655 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= -9.33D-09 DEPred=-7.73D-09 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.07D-03 DXMaxT set to 3.43D-01 ITU= 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00181 0.00555 0.00645 0.01005 0.01168 Eigenvalues --- 0.01262 0.01524 0.01578 0.01681 0.01789 Eigenvalues --- 0.01802 0.01827 0.02002 0.02041 0.02048 Eigenvalues --- 0.02083 0.02120 0.02127 0.02143 0.02170 Eigenvalues --- 0.02172 0.02189 0.02206 0.02209 0.02215 Eigenvalues --- 0.02247 0.02280 0.02304 0.02330 0.02448 Eigenvalues --- 0.02464 0.02476 0.02775 0.03473 0.05120 Eigenvalues --- 0.05352 0.05543 0.05936 0.07099 0.07429 Eigenvalues --- 0.08388 0.08413 0.09305 0.12705 0.14278 Eigenvalues --- 0.15703 0.15827 0.15982 0.16000 0.16003 Eigenvalues --- 0.16005 0.16008 0.16014 0.16075 0.16155 Eigenvalues --- 0.16570 0.17497 0.20570 0.22055 0.22771 Eigenvalues --- 0.22864 0.23027 0.23615 0.23656 0.23892 Eigenvalues --- 0.24021 0.24254 0.24763 0.24912 0.24948 Eigenvalues --- 0.25001 0.25123 0.25821 0.25946 0.26115 Eigenvalues --- 0.26339 0.28668 0.31591 0.32984 0.34115 Eigenvalues --- 0.34274 0.34572 0.34847 0.34994 0.35059 Eigenvalues --- 0.35141 0.35193 0.35297 0.35446 0.35606 Eigenvalues --- 0.35810 0.36168 0.36655 0.37990 0.39519 Eigenvalues --- 0.40198 0.40533 0.41456 0.41805 0.42291 Eigenvalues --- 0.43621 0.44378 0.44598 0.45157 0.45575 Eigenvalues --- 0.46182 0.46574 0.46669 0.47323 0.48993 Eigenvalues --- 0.49084 0.50539 0.51031 0.51241 0.51884 Eigenvalues --- 0.53164 0.53909 0.54838 0.55428 0.55950 Eigenvalues --- 0.58815 0.65259 1.22526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.90061839D-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: 1.51975 -0.46793 -0.05182 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012852 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37948 0.00000 0.00001 0.00000 0.00001 3.37949 R2 3.19962 0.00000 0.00002 -0.00001 0.00001 3.19963 R3 2.54831 -0.00000 0.00000 -0.00000 0.00000 2.54832 R4 2.58754 0.00001 -0.00000 0.00003 0.00003 2.58756 R5 1.82706 -0.00001 -0.00000 -0.00001 -0.00001 1.82706 R6 2.67905 0.00000 -0.00002 0.00001 -0.00001 2.67905 R7 2.57164 -0.00000 -0.00000 -0.00000 -0.00000 2.57164 R8 2.49726 -0.00000 -0.00001 -0.00000 -0.00001 2.49725 R9 2.57336 -0.00000 -0.00000 -0.00000 -0.00000 2.57335 R10 2.50357 0.00000 0.00000 0.00000 0.00000 2.50358 R11 2.55314 0.00000 0.00001 0.00000 0.00001 2.55315 R12 2.72567 -0.00000 -0.00001 0.00000 -0.00001 2.72566 R13 2.53820 -0.00000 -0.00000 0.00000 -0.00000 2.53820 R14 2.54060 -0.00000 -0.00000 -0.00000 -0.00001 2.54060 R15 2.20852 0.00000 -0.00000 0.00000 0.00000 2.20852 R16 2.04330 -0.00000 -0.00000 -0.00000 -0.00001 2.04330 R17 2.04142 -0.00000 -0.00000 -0.00001 -0.00001 2.04141 R18 2.92931 0.00000 0.00001 0.00001 0.00002 2.92933 R19 2.05702 -0.00000 -0.00000 -0.00000 -0.00001 2.05702 R20 2.06577 -0.00000 -0.00000 -0.00001 -0.00001 2.06576 R21 2.95159 -0.00000 0.00003 -0.00002 0.00001 2.95160 R22 2.78976 0.00000 0.00000 0.00000 0.00001 2.78976 R23 2.63819 -0.00000 -0.00000 -0.00000 -0.00000 2.63819 R24 2.63528 0.00000 -0.00001 0.00000 -0.00000 2.63528 R25 2.62386 0.00000 -0.00000 0.00000 0.00000 2.62386 R26 2.04693 -0.00000 -0.00001 -0.00000 -0.00001 2.04692 R27 2.64001 0.00000 0.00000 0.00000 0.00001 2.64001 R28 2.60133 0.00000 -0.00001 0.00001 0.00000 2.60134 R29 2.05711 -0.00000 -0.00000 -0.00000 -0.00001 2.05710 R30 2.58454 -0.00000 -0.00000 -0.00001 -0.00001 2.58453 R31 2.61005 -0.00000 0.00000 -0.00001 -0.00001 2.61005 R32 2.05020 -0.00000 -0.00001 -0.00000 -0.00001 2.05019 R33 2.64641 -0.00000 -0.00001 0.00000 -0.00000 2.64641 R34 2.04383 -0.00000 -0.00000 -0.00000 -0.00001 2.04382 R35 2.76955 0.00000 0.00001 0.00000 0.00001 2.76956 R36 2.65080 0.00000 0.00000 -0.00000 0.00000 2.65080 R37 2.65176 0.00000 0.00000 0.00000 0.00001 2.65177 R38 2.61647 -0.00000 -0.00001 0.00000 -0.00001 2.61647 R39 2.05096 -0.00000 -0.00000 -0.00000 -0.00001 2.05095 R40 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R41 2.04937 -0.00000 -0.00000 -0.00000 -0.00001 2.04936 R42 2.65287 0.00000 -0.00000 0.00000 0.00000 2.65287 R43 2.69264 -0.00000 -0.00000 -0.00000 -0.00001 2.69263 R44 2.61546 -0.00000 -0.00000 -0.00000 -0.00001 2.61545 R45 2.04977 -0.00000 -0.00000 -0.00000 -0.00000 2.04977 R46 2.04936 -0.00000 -0.00000 -0.00000 -0.00001 2.04936 A1 1.54860 -0.00000 -0.00000 -0.00000 -0.00001 1.54859 A2 1.89203 0.00000 0.00001 0.00002 0.00002 1.89205 A3 1.78245 0.00000 0.00001 -0.00000 0.00000 1.78245 A4 1.77449 0.00000 -0.00000 0.00001 0.00000 1.77449 A5 1.91554 -0.00000 0.00000 -0.00001 -0.00000 1.91553 A6 2.10348 -0.00000 -0.00000 -0.00000 -0.00001 2.10347 A7 2.25589 0.00000 0.00000 0.00002 0.00002 2.25591 A8 1.95412 -0.00000 -0.00000 -0.00000 -0.00000 1.95411 A9 2.02237 -0.00000 0.00000 -0.00000 -0.00000 2.02237 A10 2.14662 0.00000 0.00001 0.00000 0.00001 2.14662 A11 2.11416 -0.00000 -0.00001 -0.00000 -0.00001 2.11415 A12 1.92979 0.00000 -0.00001 0.00001 0.00000 1.92979 A13 2.21802 -0.00000 -0.00000 -0.00000 -0.00000 2.21802 A14 2.13537 -0.00000 0.00001 -0.00001 0.00000 2.13537 A15 1.94594 0.00000 -0.00001 0.00001 -0.00000 1.94593 A16 1.88104 -0.00000 0.00001 -0.00000 0.00000 1.88104 A17 1.91237 0.00000 0.00001 0.00001 0.00001 1.91238 A18 1.92673 -0.00000 -0.00001 -0.00000 -0.00001 1.92672 A19 1.88534 -0.00000 0.00000 -0.00000 -0.00000 1.88533 A20 1.91243 0.00000 0.00001 -0.00000 0.00001 1.91244 A21 1.81954 0.00000 -0.00001 0.00001 0.00000 1.81954 A22 1.94053 0.00000 0.00001 0.00001 0.00002 1.94054 A23 1.95764 -0.00000 0.00001 -0.00002 -0.00000 1.95764 A24 1.89847 -0.00000 -0.00003 0.00001 -0.00002 1.89845 A25 1.93666 0.00000 -0.00000 0.00000 0.00000 1.93666 A26 1.90900 -0.00000 0.00002 -0.00001 0.00000 1.90900 A27 2.09037 0.00000 -0.00002 0.00001 -0.00000 2.09036 A28 2.11743 -0.00000 -0.00000 -0.00000 -0.00000 2.11743 A29 2.06881 0.00000 0.00002 -0.00001 0.00001 2.06882 A30 2.08043 -0.00000 -0.00001 -0.00000 -0.00001 2.08042 A31 2.12404 -0.00000 -0.00001 -0.00001 -0.00002 2.12402 A32 2.07707 0.00000 0.00002 0.00001 0.00003 2.07710 A33 2.06827 0.00000 0.00000 -0.00000 0.00000 2.06828 A34 2.08724 -0.00000 -0.00001 -0.00000 -0.00001 2.08723 A35 2.12687 -0.00000 0.00000 0.00000 0.00000 2.12688 A36 2.05387 -0.00000 -0.00001 0.00001 -0.00000 2.05387 A37 2.07522 -0.00000 0.00001 -0.00001 0.00000 2.07522 A38 2.15322 0.00000 -0.00000 0.00000 0.00000 2.15322 A39 2.11927 -0.00000 0.00002 -0.00003 -0.00000 2.11927 A40 2.06124 -0.00000 0.00002 -0.00002 -0.00000 2.06124 A41 2.10519 0.00000 0.00000 -0.00001 -0.00000 2.10519 A42 2.11497 0.00000 -0.00002 0.00003 0.00000 2.11497 A43 2.23370 -0.00000 -0.00002 -0.00001 -0.00003 2.23367 A44 2.04331 0.00000 0.00001 -0.00000 0.00001 2.04332 A45 2.00597 0.00000 0.00001 0.00001 0.00002 2.00599 A46 1.96625 0.00000 0.00000 -0.00000 0.00000 1.96625 A47 2.18543 -0.00000 -0.00001 0.00000 -0.00001 2.18542 A48 2.13010 0.00000 0.00000 0.00000 0.00000 2.13011 A49 1.95131 -0.00000 -0.00000 0.00000 -0.00000 1.95130 A50 2.09897 0.00000 0.00000 -0.00000 -0.00000 2.09897 A51 2.23286 -0.00000 0.00000 -0.00000 0.00000 2.23286 A52 2.00433 0.00000 0.00001 -0.00000 0.00001 2.00433 A53 2.09639 0.00000 -0.00001 0.00000 -0.00000 2.09639 A54 2.18245 -0.00000 -0.00000 -0.00000 -0.00001 2.18244 A55 2.12086 0.00000 0.00000 0.00000 0.00000 2.12086 A56 2.08586 -0.00000 0.00000 -0.00000 -0.00000 2.08586 A57 2.07646 0.00000 -0.00000 0.00000 -0.00000 2.07646 A58 2.10788 0.00000 0.00000 -0.00000 0.00000 2.10788 A59 2.10246 0.00000 -0.00000 0.00000 0.00000 2.10246 A60 2.07283 -0.00000 0.00000 -0.00000 -0.00000 2.07283 A61 2.09105 -0.00000 0.00000 -0.00000 -0.00000 2.09105 A62 2.10157 0.00000 0.00000 -0.00000 -0.00000 2.10157 A63 2.09056 0.00000 -0.00000 0.00000 0.00000 2.09056 A64 2.09199 0.00000 -0.00000 0.00000 -0.00000 2.09199 A65 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A66 2.09691 0.00000 0.00000 -0.00000 0.00000 2.09691 A67 2.09143 -0.00000 0.00000 -0.00000 0.00000 2.09143 A68 2.08984 0.00000 -0.00000 0.00000 0.00000 2.08984 A69 2.10192 -0.00000 -0.00000 0.00000 -0.00000 2.10192 A70 2.10755 0.00000 -0.00000 0.00000 0.00000 2.10756 A71 2.07483 -0.00000 -0.00000 -0.00000 -0.00000 2.07482 A72 2.10080 0.00000 0.00000 0.00000 0.00000 2.10081 A73 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14086 A74 3.14168 0.00000 0.00007 -0.00004 0.00003 3.14170 D1 -0.01418 -0.00000 0.00001 -0.00007 -0.00005 -0.01423 D2 3.07113 -0.00000 -0.00001 -0.00003 -0.00004 3.07109 D3 0.00501 0.00000 -0.00001 0.00006 0.00004 0.00505 D4 3.13693 0.00000 0.00002 0.00002 0.00004 3.13697 D5 -2.98042 -0.00000 -0.00020 0.00003 -0.00017 -2.98059 D6 -0.93774 -0.00000 -0.00023 0.00006 -0.00018 -0.93792 D7 1.20601 -0.00000 -0.00020 0.00003 -0.00017 1.20584 D8 0.00367 0.00000 -0.00004 0.00012 0.00008 0.00376 D9 3.13524 0.00000 -0.00000 0.00002 0.00001 3.13525 D10 -0.01249 -0.00000 0.00003 -0.00010 -0.00006 -0.01256 D11 3.13292 -0.00000 0.00001 -0.00003 -0.00002 3.13290 D12 -0.01380 0.00000 -0.00001 0.00003 0.00002 -0.01378 D13 -3.02978 -0.00000 -0.00001 -0.00001 -0.00002 -3.02980 D14 0.00628 -0.00000 0.00003 -0.00010 -0.00007 0.00621 D15 -3.12549 0.00000 -0.00000 0.00001 0.00000 -3.12548 D16 0.01751 0.00000 -0.00002 0.00005 0.00003 0.01753 D17 -3.12769 -0.00000 0.00000 -0.00002 -0.00001 -3.12770 D18 3.01927 0.00000 -0.00001 0.00008 0.00007 3.01934 D19 -0.12592 0.00000 0.00001 0.00002 0.00003 -0.12589 D20 1.72059 0.00000 0.00005 0.00006 0.00011 1.72070 D21 -0.39652 0.00000 0.00007 0.00006 0.00012 -0.39639 D22 -2.47640 0.00000 0.00005 0.00006 0.00011 -2.47629 D23 -1.26814 0.00000 0.00004 0.00002 0.00006 -1.26808 D24 2.89794 0.00000 0.00006 0.00002 0.00008 2.89801 D25 0.81806 -0.00000 0.00004 0.00002 0.00006 0.81812 D26 0.01961 0.00000 -0.00001 0.00005 0.00005 0.01965 D27 -3.06773 0.00000 0.00001 0.00002 0.00003 -3.06770 D28 -0.01611 -0.00000 -0.00000 -0.00001 -0.00001 -0.01612 D29 3.13194 -0.00000 -0.00000 -0.00003 -0.00003 3.13191 D30 1.18841 0.00000 -0.00004 0.00003 -0.00001 1.18840 D31 -0.88320 -0.00000 -0.00003 0.00001 -0.00002 -0.88322 D32 -2.98397 0.00000 -0.00003 0.00001 -0.00001 -2.98398 D33 -3.00448 0.00000 -0.00004 0.00003 -0.00002 -3.00450 D34 1.20710 -0.00000 -0.00004 0.00000 -0.00003 1.20707 D35 -0.89366 -0.00000 -0.00003 0.00001 -0.00002 -0.89369 D36 -0.91374 0.00000 -0.00004 0.00002 -0.00002 -0.91376 D37 -2.98534 -0.00000 -0.00003 -0.00000 -0.00003 -2.98538 D38 1.19707 -0.00000 -0.00003 0.00001 -0.00002 1.19705 D39 -0.08808 -0.00000 0.00001 0.00001 0.00002 -0.08806 D40 -3.10490 -0.00000 0.00004 -0.00001 0.00003 -3.10487 D41 1.90583 0.00000 -0.00001 0.00003 0.00003 1.90586 D42 -1.11099 0.00000 0.00001 0.00001 0.00003 -1.11096 D43 -2.25958 0.00000 -0.00002 0.00003 0.00002 -2.25956 D44 1.00679 0.00000 0.00000 0.00002 0.00002 1.00681 D45 0.20998 0.00000 0.00008 0.00004 0.00011 0.21009 D46 -2.95432 0.00000 0.00007 0.00003 0.00010 -2.95422 D47 -1.81724 0.00000 0.00008 0.00003 0.00011 -1.81713 D48 1.30165 0.00000 0.00007 0.00003 0.00010 1.30175 D49 2.37144 0.00000 0.00011 0.00002 0.00013 2.37157 D50 -0.79286 0.00000 0.00010 0.00002 0.00012 -0.79274 D51 -3.03785 0.00000 0.00003 -0.00000 0.00002 -3.03783 D52 0.04154 0.00000 0.00001 0.00000 0.00002 0.04155 D53 -0.01757 0.00000 0.00000 0.00001 0.00002 -0.01755 D54 3.06182 0.00000 -0.00001 0.00002 0.00001 3.06183 D55 -0.00921 -0.00000 -0.00003 -0.00003 -0.00006 -0.00927 D56 3.06852 0.00000 -0.00006 0.00002 -0.00004 3.06848 D57 -3.02753 -0.00000 -0.00000 -0.00005 -0.00005 -3.02759 D58 0.05020 -0.00000 -0.00004 0.00000 -0.00004 0.05017 D59 -3.13778 0.00000 0.00001 0.00000 0.00001 -3.13777 D60 -0.03941 -0.00000 0.00003 -0.00002 0.00001 -0.03940 D61 0.06433 0.00000 0.00002 -0.00000 0.00002 0.06435 D62 -3.12049 0.00000 0.00005 -0.00003 0.00002 -3.12047 D63 -3.12203 -0.00000 -0.00001 -0.00001 -0.00002 -3.12205 D64 0.06312 -0.00000 -0.00004 -0.00000 -0.00004 0.06308 D65 0.06325 -0.00000 -0.00004 0.00001 -0.00003 0.06322 D66 -3.03479 -0.00000 -0.00007 0.00002 -0.00005 -3.03484 D67 -0.03026 0.00000 -0.00000 0.00001 0.00001 -0.03025 D68 3.06567 0.00000 0.00003 -0.00000 0.00003 3.06570 D69 3.05010 0.00000 0.00000 0.00004 0.00004 3.05014 D70 -0.02603 0.00000 0.00004 -0.00002 0.00002 -0.02601 D71 0.03622 -0.00000 0.00000 -0.00004 -0.00004 0.03618 D72 3.11652 -0.00000 -0.00002 -0.00000 -0.00003 3.11649 D73 -3.08308 -0.00000 0.00001 -0.00004 -0.00003 -3.08311 D74 -0.00278 -0.00000 -0.00002 0.00000 -0.00002 -0.00279 D75 0.00505 -0.00000 0.00001 -0.00004 -0.00003 0.00502 D76 3.13982 0.00000 0.00001 -0.00002 -0.00000 3.13982 D77 -3.12595 0.00000 -0.00003 -0.00000 -0.00003 -3.12598 D78 0.00882 0.00000 -0.00003 0.00002 -0.00000 0.00882 D79 -3.09418 -0.00000 -0.00014 -0.00004 -0.00018 -3.09436 D80 0.04497 -0.00000 -0.00014 -0.00004 -0.00018 0.04479 D81 0.05457 -0.00000 -0.00014 -0.00006 -0.00021 0.05436 D82 -3.08946 -0.00000 -0.00014 -0.00007 -0.00021 -3.08967 D83 3.14082 -0.00000 -0.00000 -0.00000 -0.00001 3.14081 D84 0.00426 -0.00000 -0.00002 -0.00000 -0.00002 0.00424 D85 0.00165 0.00000 -0.00000 0.00000 -0.00000 0.00164 D86 -3.13491 0.00000 -0.00002 -0.00000 -0.00002 -3.13493 D87 -3.14084 0.00000 0.00000 0.00000 0.00001 -3.14084 D88 0.00090 0.00000 0.00000 0.00000 0.00000 0.00091 D89 -0.00162 -0.00000 0.00000 -0.00000 0.00000 -0.00162 D90 3.14012 -0.00000 0.00000 0.00000 0.00000 3.14012 D91 -0.00068 0.00000 0.00000 -0.00000 0.00000 -0.00068 D92 -3.14038 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D93 3.13596 -0.00000 0.00001 0.00000 0.00001 3.13598 D94 -0.00374 -0.00000 0.00001 0.00000 0.00001 -0.00373 D95 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D96 -3.14065 -0.00000 -0.00000 0.00000 -0.00000 -3.14065 D97 3.13938 -0.00000 0.00000 0.00000 0.00001 3.13939 D98 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D99 0.00035 0.00000 -0.00000 -0.00000 -0.00000 0.00035 D100 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D101 3.14067 0.00000 0.00000 -0.00000 0.00000 3.14067 D102 -0.00085 0.00000 0.00000 -0.00000 0.00000 -0.00085 D103 0.00064 -0.00000 -0.00000 0.00000 -0.00000 0.00063 D104 -3.14111 -0.00000 0.00000 -0.00000 0.00000 -3.14111 D105 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D106 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000595 0.000006 NO RMS Displacement 0.000129 0.000004 NO Predicted change in Energy=-2.155067D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.187221 5.354288 7.777983 2 9 0 0.038798 7.363905 1.078563 3 9 0 2.836582 10.169305 4.824976 4 8 0 2.574582 5.935248 5.054830 5 1 0 1.624093 5.758205 5.054779 6 7 0 4.935258 6.175063 1.639194 7 7 0 4.790608 8.218678 2.630825 8 7 0 4.642745 7.222860 3.547815 9 7 0 1.779413 7.734090 8.789490 10 7 0 0.066279 9.104832 16.075175 11 6 0 4.966262 7.529692 1.512955 12 6 0 4.719482 6.021770 2.933905 13 6 0 4.286834 7.529756 4.911466 14 6 0 2.769084 7.335605 5.159783 15 6 0 1.976657 8.100126 4.052014 16 6 0 1.294219 7.382778 3.067786 17 6 0 0.698185 8.070406 2.019065 18 6 0 0.721654 9.465222 1.943925 19 6 0 1.425964 10.145917 2.911157 20 6 0 2.052717 9.487486 3.933011 21 6 0 2.380375 7.854023 6.486261 22 6 0 2.095850 7.134173 7.630165 23 6 0 1.812672 5.509359 9.421910 24 6 0 1.631160 6.848307 9.789936 25 6 0 1.296342 7.312248 11.139233 26 6 0 1.189791 6.419735 12.216150 27 6 0 0.873498 6.875011 13.484900 28 6 0 0.656943 8.244700 13.700740 29 6 0 0.762369 9.146313 12.629879 30 6 0 1.079065 8.679932 11.365857 31 6 0 0.332361 8.717677 15.005050 32 1 0 5.132367 8.029365 0.568565 33 1 0 4.615885 5.090342 3.471200 34 1 0 1.265444 6.299980 3.069638 35 1 0 0.154704 9.959306 1.156881 36 1 0 2.325363 8.931713 6.598500 37 1 0 1.731047 4.630926 10.047556 38 1 0 1.358972 5.357768 12.069460 39 1 0 0.793731 6.179932 14.313509 40 1 0 0.594976 10.204575 12.799036 41 1 0 1.163190 9.368762 10.532478 42 1 0 4.574017 8.561593 5.105703 43 1 0 4.828242 6.865026 5.589699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.316864 0.000000 3 F 5.685624 5.452841 0.000000 4 O 2.811250 4.927672 4.248378 0.000000 5 H 2.810000 4.571841 4.580475 0.966836 0.000000 6 N 6.775699 5.069810 5.523370 4.158950 4.775332 7 N 6.440155 5.071474 3.526679 4.000078 4.685755 8 N 5.235980 5.226225 3.684413 2.864671 3.678099 9 N 2.617807 7.913607 4.771295 4.220878 4.228039 10 N 9.349245 15.097349 11.635062 11.738222 11.622213 11 C 7.190690 4.949351 4.740525 4.561498 5.181966 12 C 5.506630 5.210799 4.931887 3.017683 3.761517 13 C 4.166288 5.724024 3.012961 2.344102 3.201424 14 C 3.334540 4.910358 2.854209 1.417690 1.951978 15 C 4.633229 3.624738 2.370326 2.459644 2.571854 16 C 5.205591 2.352327 3.637490 2.771825 2.587702 17 C 6.539087 1.348510 4.105028 4.158801 3.926722 18 C 7.285870 2.372904 3.642679 5.056856 4.922783 19 C 6.872060 3.608632 2.377623 4.862549 4.887370 20 C 5.646700 4.088194 1.369279 3.761544 3.917859 21 C 2.820378 5.913239 2.885919 2.401752 2.648312 22 C 1.788349 6.870787 4.198785 2.880791 2.957778 23 C 1.693172 8.729112 6.625352 4.453457 4.378278 24 C 2.566954 8.870709 6.093677 4.913751 4.859020 25 C 3.990649 10.139091 7.099645 6.367888 6.288327 26 C 4.671977 11.236640 8.449891 7.310053 7.204961 27 C 6.050403 12.443992 9.471028 8.651181 8.536837 28 C 6.765744 12.667962 9.339921 9.152195 9.048242 29 C 6.320645 11.710398 8.140355 8.424750 8.342900 30 C 5.016050 10.423171 6.934711 7.042650 6.975905 31 C 8.184338 13.995211 10.583585 10.572434 10.461116 32 H 8.234417 5.162110 5.288384 5.572626 6.131254 33 H 4.951409 5.643007 5.549279 2.718211 3.450302 34 H 4.890043 2.569236 4.530052 2.405797 2.088765 35 H 8.317229 2.599168 4.548790 6.102692 5.916246 36 H 3.769381 6.177062 2.222244 3.379915 3.598056 37 H 2.425347 9.527629 7.692282 5.228778 5.119571 38 H 4.370673 11.250211 8.821381 7.142564 7.031101 39 H 6.733246 13.309226 10.493836 9.431566 9.305451 40 H 7.160412 12.072622 8.283216 9.061938 8.989037 41 H 4.975127 9.729348 6.001391 6.617075 6.576758 42 H 4.808813 6.182275 2.383742 3.301215 4.069844 43 H 3.747787 6.598333 3.933163 2.495908 3.431874 6 7 8 9 10 6 N 0.000000 7 N 2.276096 0.000000 8 N 2.196878 1.361759 0.000000 9 N 7.969734 6.872502 5.994597 0.000000 10 N 15.514124 14.277784 13.469247 7.608874 0.000000 11 C 1.360851 1.324836 2.083138 7.946430 15.445037 12 C 1.321489 2.218856 1.351071 6.772291 14.277625 13 C 3.600473 2.435103 1.442360 4.622552 12.038370 14 C 4.293449 3.355891 2.474218 3.783255 11.383370 15 C 4.275615 3.154703 2.851637 4.755688 12.215375 16 C 4.093484 3.621381 3.386536 5.752976 13.178220 17 C 4.657189 4.140550 4.314505 6.864460 14.108280 18 C 5.354667 4.310695 4.793287 7.139849 14.151030 19 C 5.449835 3.887629 4.392865 6.363697 13.274938 20 C 4.954067 3.286580 3.461957 5.170540 12.309530 21 C 5.730654 4.561424 3.761802 2.383360 9.943180 22 C 6.698795 5.781978 4.812496 1.343156 8.906226 23 C 8.412156 7.894767 6.741690 2.313112 7.761653 24 C 8.820709 7.944363 6.940750 1.344426 6.858935 25 C 10.236486 9.242539 8.296749 2.435693 5.393509 26 C 11.223207 10.396179 9.365251 3.717146 4.833643 27 C 12.542271 11.617235 10.633620 4.858556 3.511870 28 C 12.964114 11.816552 10.955029 5.063698 2.593579 29 C 12.125859 10.819810 10.061852 4.216318 3.515157 30 C 10.758836 9.502057 8.714623 2.832449 4.835696 31 C 14.363065 13.162311 12.332158 6.457135 1.168699 32 H 2.150240 2.098941 3.125077 8.883305 16.348604 33 H 2.152873 3.243955 2.134063 6.581731 13.988396 34 H 3.940724 4.037418 3.533628 5.919252 13.358488 35 H 6.116111 5.166614 5.774704 8.114677 14.943007 36 H 6.245428 4.725282 4.194891 2.555935 9.743758 37 H 9.129724 8.788673 7.579099 3.348835 7.688920 38 H 11.056592 10.442641 9.320953 4.072085 5.635362 39 H 13.333811 12.514656 11.480539 5.822521 3.491088 40 H 12.633965 11.177640 10.529014 4.856196 3.496004 41 H 10.174414 8.770233 8.093066 2.467771 5.656356 42 H 4.224062 2.507893 2.055224 4.697325 11.871989 43 H 4.011731 3.254032 2.081284 4.504364 11.731932 11 12 13 14 15 11 C 0.000000 12 C 2.086582 0.000000 13 C 3.465761 2.524273 0.000000 14 C 4.261996 3.238016 1.550135 0.000000 15 C 3.963578 3.618401 2.529999 1.561917 0.000000 16 C 3.990361 3.688183 3.518025 2.560059 1.396071 17 C 4.331858 4.604853 4.640763 3.833101 2.401718 18 C 4.684945 5.368431 5.026215 4.366805 2.807590 19 C 4.618800 5.277913 4.362351 3.841633 2.406258 20 C 4.263610 4.485648 3.127516 2.578516 1.394530 21 C 5.614782 4.631179 2.493936 1.476279 2.479741 22 C 6.768748 5.493245 3.514003 2.568386 3.708158 23 C 8.750911 7.127855 5.526987 4.734514 5.964457 24 C 8.949615 7.564791 5.596110 4.792771 5.883041 25 C 10.304408 8.983910 6.911978 6.158193 7.163258 26 C 11.404039 9.938671 8.011381 7.288711 8.372335 27 C 12.669128 11.262465 9.251126 8.550612 9.575866 28 C 12.946953 11.720512 9.536173 8.845086 9.739634 29 C 11.994673 10.928560 8.637650 7.944048 8.726326 30 C 10.654249 9.561186 7.298756 6.571053 7.391492 31 C 14.315061 13.123540 10.905478 10.236065 11.092975 32 H 1.081266 3.129815 4.452564 5.210152 4.700843 33 H 3.147684 1.080267 2.851908 3.362022 4.044956 34 H 4.198989 3.467882 3.746128 2.775276 2.170579 35 H 5.401935 6.284839 6.088852 5.453624 3.893309 36 H 5.899387 5.256313 2.942606 2.194164 2.701430 37 H 9.576475 7.840231 6.427650 5.681825 6.931248 38 H 11.365280 9.756654 8.032856 7.324199 8.495970 39 H 13.530929 12.038768 10.120385 9.435481 10.506414 40 H 12.395110 11.481647 9.110336 8.444875 9.102095 41 H 9.959786 9.032602 6.688414 5.964770 6.653389 42 H 3.758526 3.344932 1.088527 2.182603 2.840686 43 H 4.132877 2.788575 1.093155 2.155552 3.467201 16 17 18 19 20 16 C 0.000000 17 C 1.388489 0.000000 18 C 2.434639 1.397035 0.000000 19 C 2.770708 2.373444 1.376568 0.000000 20 C 2.398693 2.739718 2.393468 1.367675 0.000000 21 C 3.617704 4.778329 5.097072 4.352591 3.048712 22 C 4.638935 5.857852 6.297264 5.638118 4.382794 23 C 6.644802 7.912215 8.529914 8.002319 6.783150 24 C 6.751777 7.921515 8.320778 7.631116 6.437899 25 C 8.071756 9.171154 9.461462 8.703316 7.565276 26 C 9.199507 10.341515 10.724400 10.026121 8.875028 27 C 10.437965 11.529314 11.829047 11.081881 9.972671 28 C 10.686850 11.683048 11.820177 10.982765 9.944910 29 C 9.737892 10.665414 10.690789 9.792503 8.798688 30 C 8.401600 9.374386 9.461355 8.587863 7.539718 31 C 12.050121 13.007252 13.088292 12.226941 11.231309 32 H 4.625533 4.665576 4.838150 4.868773 4.788513 33 H 4.056042 5.132042 6.052866 6.004005 5.110574 34 H 1.083182 2.135391 3.403189 3.852547 3.394909 35 H 3.404195 2.146317 1.088572 2.174492 3.395875 36 H 3.991040 4.935664 4.951927 3.984934 2.736430 37 H 7.515364 8.795083 9.489896 9.024211 7.815197 38 H 9.226863 10.430986 10.945493 10.334668 9.150828 39 H 11.320937 12.439307 12.798630 12.088936 10.967210 40 H 10.156215 10.989681 10.880998 9.922909 9.013635 41 H 7.725473 8.624393 8.600437 7.665347 6.660205 42 H 4.037300 4.979023 5.064987 4.151668 2.930774 43 H 4.372348 5.591040 6.075916 5.432708 4.162385 21 22 23 24 25 21 C 0.000000 22 C 1.381178 0.000000 23 C 3.799706 2.435274 0.000000 24 C 3.533703 2.227615 1.400418 0.000000 25 C 4.808201 3.603400 2.542873 1.465588 0.000000 26 C 6.025470 4.728914 3.004087 2.502997 1.402741 27 C 7.225655 5.986588 4.388045 3.771939 2.423247 28 C 7.427755 6.336846 5.208281 4.265373 2.799931 29 C 6.483208 5.551939 4.962019 3.755117 2.423003 30 C 5.117224 4.168767 3.790731 2.478545 1.403256 31 C 8.803977 7.746374 6.607274 5.690241 4.224811 32 H 6.528655 7.738733 9.785322 9.934135 11.268024 33 H 4.661120 5.274922 6.591246 7.205931 8.646095 34 H 3.915538 4.709974 6.424632 6.752542 8.132897 35 H 6.147204 7.324809 9.532134 9.294508 10.390265 36 H 1.084914 2.085224 4.466207 3.873986 4.929484 37 H 4.846937 3.499015 1.081546 2.234530 2.927494 38 H 6.200537 4.837969 2.690417 2.737156 2.165465 39 H 8.160013 6.875549 5.041393 4.648733 3.407460 40 H 6.968777 6.196549 5.910398 4.625245 3.407699 41 H 4.488635 3.779771 4.068191 2.668906 2.148285 42 H 2.686757 3.814675 5.964126 5.791183 6.979076 43 H 2.788188 3.420804 5.061357 5.278599 6.593304 26 27 28 29 30 26 C 0.000000 27 C 1.384574 0.000000 28 C 2.412143 1.403400 0.000000 29 C 2.790715 2.429449 1.403839 0.000000 30 C 2.417385 2.791119 2.412322 1.384037 0.000000 31 C 3.713985 2.449306 1.424880 2.451546 3.715201 32 H 12.401655 13.649257 13.875512 12.877101 11.551364 33 H 9.485755 10.838113 11.413443 10.732282 9.365888 34 H 9.147609 10.438485 10.824627 9.987638 8.632854 35 H 11.657933 12.728299 12.670459 11.517808 10.330268 36 H 6.257599 7.332152 7.327853 6.234303 4.933999 37 H 2.862795 4.193643 5.249650 5.291073 4.307836 38 H 1.085318 2.131005 3.389440 3.875962 3.407372 39 H 2.147856 1.084477 2.158116 3.411013 3.875573 40 H 3.875380 3.410862 2.158244 1.084690 2.147761 41 H 3.395912 3.875501 3.399660 2.146912 1.084474 42 H 8.160821 9.313933 9.450849 8.454808 7.170650 43 H 7.572745 8.830306 9.224545 8.443916 7.121391 31 32 33 34 35 31 C 0.000000 32 H 15.229115 0.000000 33 H 12.827152 4.162919 0.000000 34 H 12.213516 4.919272 3.584680 0.000000 35 H 13.904855 5.371026 6.997501 4.275868 0.000000 36 H 8.642220 6.712199 5.457346 4.527948 5.948018 37 H 6.575303 10.628717 7.195958 7.189845 10.484302 38 H 4.578276 12.395423 9.198318 9.049492 11.904150 39 H 2.670438 14.531608 11.547802 11.254402 13.703608 40 H 2.673263 13.225123 11.372405 10.505074 11.653058 41 H 4.595442 10.808697 8.949169 8.069812 9.448154 42 H 10.770937 4.602243 3.837048 4.495233 6.089099 43 H 10.596891 5.163328 2.771756 4.400399 7.146076 36 37 38 39 40 36 H 0.000000 37 H 5.544905 0.000000 38 H 6.605937 2.180558 0.000000 39 H 8.333040 4.634257 2.455852 0.000000 40 H 6.562093 6.318770 4.960596 4.304751 0.000000 41 H 4.125269 4.796322 4.299851 4.959973 2.481679 42 H 2.724312 6.924921 8.312335 10.234576 8.815867 43 H 3.399011 5.869950 7.502997 9.635948 9.002648 41 42 43 41 H 0.000000 42 H 6.460275 0.000000 43 H 6.643220 1.782477 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): 0.3453437 0.0570130 0.0542853 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 2809.6043645797 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14576.chk" B after Tr= 0.000063 -0.000024 -0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1108. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2606 2505. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1108. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2588 1221. Error on total polarization charges = 0.00790 SCF Done: E(RM06L) = -1754.61121754 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001994 -0.000000777 0.000003849 2 9 0.000002655 -0.000001492 0.000000256 3 9 0.000003428 0.000000978 0.000002906 4 8 -0.000002149 -0.000003652 -0.000000636 5 1 0.000002876 0.000000095 -0.000000454 6 7 -0.000004779 -0.000001206 0.000000621 7 7 -0.000001313 -0.000002215 -0.000000550 8 7 -0.000001744 -0.000001542 0.000003115 9 7 0.000000656 -0.000000337 -0.000000753 10 7 -0.000003448 0.000003025 -0.000000328 11 6 0.000008605 0.000000395 -0.000000141 12 6 0.000006227 -0.000001760 0.000001290 13 6 0.000001768 -0.000002139 0.000001217 14 6 0.000001446 0.000005903 -0.000001700 15 6 0.000003768 -0.000006028 0.000004329 16 6 0.000001735 0.000000705 -0.000001248 17 6 -0.000000021 -0.000002919 -0.000003159 18 6 0.000001015 -0.000001923 -0.000001652 19 6 0.000003745 0.000000178 0.000002112 20 6 -0.000004563 -0.000001855 -0.000007145 21 6 -0.000002068 0.000000068 -0.000000126 22 6 -0.000000767 0.000001941 -0.000000744 23 6 -0.000002301 0.000000239 -0.000000552 24 6 -0.000000264 0.000001448 0.000001412 25 6 -0.000001335 0.000001030 0.000000466 26 6 -0.000001146 0.000000553 -0.000001459 27 6 -0.000002386 0.000002049 0.000001729 28 6 -0.000002479 0.000001684 -0.000000076 29 6 -0.000002153 0.000002942 -0.000001215 30 6 -0.000001427 0.000001103 -0.000001195 31 6 -0.000002111 0.000001677 -0.000002202 32 1 0.000001813 -0.000001769 0.000000919 33 1 0.000001196 -0.000000015 0.000001997 34 1 0.000001141 -0.000001092 0.000001080 35 1 0.000001262 -0.000002884 -0.000001250 36 1 -0.000000408 -0.000000333 -0.000000719 37 1 -0.000001310 0.000001237 0.000000377 38 1 -0.000001623 0.000002310 0.000000828 39 1 -0.000002300 0.000002623 -0.000000463 40 1 -0.000002062 0.000001065 -0.000001373 41 1 -0.000001347 0.000000829 -0.000000752 42 1 0.000000046 -0.000001055 -0.000000388 43 1 0.000000128 0.000000915 0.000001777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008605 RMS 0.000002253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004759 RMS 0.000000969 Search for a local minimum. Step number 17 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.69D-09 DEPred=-2.16D-09 R= 7.82D-01 Trust test= 7.82D-01 RLast= 6.73D-04 DXMaxT set to 3.43D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00183 0.00403 0.00611 0.01007 0.01155 Eigenvalues --- 0.01298 0.01521 0.01591 0.01652 0.01797 Eigenvalues --- 0.01807 0.01830 0.02009 0.02041 0.02048 Eigenvalues --- 0.02076 0.02120 0.02127 0.02169 0.02172 Eigenvalues --- 0.02186 0.02200 0.02206 0.02212 0.02230 Eigenvalues --- 0.02246 0.02284 0.02297 0.02333 0.02451 Eigenvalues --- 0.02465 0.02478 0.03357 0.03999 0.05123 Eigenvalues --- 0.05515 0.05801 0.06026 0.07177 0.07416 Eigenvalues --- 0.08341 0.08412 0.09258 0.12729 0.14238 Eigenvalues --- 0.15532 0.15825 0.15974 0.15990 0.16000 Eigenvalues --- 0.16004 0.16006 0.16016 0.16032 0.16174 Eigenvalues --- 0.16681 0.17331 0.20477 0.22058 0.22726 Eigenvalues --- 0.22948 0.23254 0.23586 0.23686 0.23812 Eigenvalues --- 0.24012 0.24270 0.24326 0.24926 0.24949 Eigenvalues --- 0.24994 0.25020 0.25793 0.25967 0.26097 Eigenvalues --- 0.26509 0.28826 0.32073 0.32905 0.34116 Eigenvalues --- 0.34310 0.34756 0.34853 0.35005 0.35058 Eigenvalues --- 0.35141 0.35193 0.35289 0.35442 0.35605 Eigenvalues --- 0.35768 0.36195 0.37190 0.37738 0.39744 Eigenvalues --- 0.40045 0.40651 0.41461 0.41743 0.42288 Eigenvalues --- 0.43585 0.43866 0.44443 0.45012 0.45245 Eigenvalues --- 0.46118 0.46333 0.46656 0.46794 0.49000 Eigenvalues --- 0.49254 0.50928 0.51192 0.51489 0.51908 Eigenvalues --- 0.53161 0.54332 0.54446 0.54910 0.56056 Eigenvalues --- 0.58888 0.65580 1.22487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-9.53559760D-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: 1.20064 -0.20064 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009068 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 3.37949 0.00000 0.00000 0.00001 0.00001 3.37950 R2 3.19963 -0.00000 0.00000 0.00000 0.00000 3.19963 R3 2.54832 -0.00000 0.00000 -0.00000 -0.00000 2.54831 R4 2.58756 0.00000 0.00001 0.00001 0.00002 2.58758 R5 1.82706 -0.00000 -0.00000 -0.00000 -0.00000 1.82705 R6 2.67905 0.00000 -0.00000 0.00000 0.00000 2.67905 R7 2.57164 0.00000 -0.00000 -0.00000 -0.00000 2.57163 R8 2.49725 0.00000 -0.00000 -0.00000 -0.00000 2.49725 R9 2.57335 0.00000 -0.00000 0.00000 -0.00000 2.57335 R10 2.50358 -0.00000 0.00000 0.00000 0.00000 2.50358 R11 2.55315 -0.00000 0.00000 0.00000 0.00000 2.55316 R12 2.72566 0.00000 -0.00000 -0.00000 -0.00000 2.72566 R13 2.53820 0.00000 -0.00000 0.00000 0.00000 2.53820 R14 2.54060 0.00000 -0.00000 -0.00000 -0.00000 2.54060 R15 2.20852 0.00000 0.00000 0.00000 0.00000 2.20852 R16 2.04330 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R17 2.04141 -0.00000 -0.00000 -0.00000 -0.00000 2.04140 R18 2.92933 -0.00000 0.00000 0.00000 0.00001 2.92934 R19 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05701 R20 2.06576 -0.00000 -0.00000 -0.00000 -0.00000 2.06576 R21 2.95160 -0.00000 0.00000 -0.00001 -0.00001 2.95159 R22 2.78976 0.00000 0.00000 0.00001 0.00001 2.78977 R23 2.63819 -0.00000 -0.00000 -0.00000 -0.00000 2.63819 R24 2.63528 0.00000 -0.00000 0.00000 -0.00000 2.63528 R25 2.62386 0.00000 0.00000 0.00000 0.00000 2.62387 R26 2.04692 -0.00000 -0.00000 -0.00000 -0.00000 2.04692 R27 2.64001 0.00000 0.00000 0.00000 0.00000 2.64002 R28 2.60134 0.00000 0.00000 0.00000 0.00000 2.60134 R29 2.05710 -0.00000 -0.00000 -0.00000 -0.00000 2.05710 R30 2.58453 -0.00000 -0.00000 -0.00000 -0.00001 2.58452 R31 2.61005 0.00000 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1.78245 A4 1.77449 0.00000 0.00000 0.00000 0.00000 1.77449 A5 1.91553 -0.00000 -0.00000 -0.00000 -0.00000 1.91553 A6 2.10347 -0.00000 -0.00000 -0.00000 -0.00000 2.10347 A7 2.25591 0.00000 0.00000 0.00001 0.00001 2.25592 A8 1.95411 0.00000 -0.00000 0.00000 0.00000 1.95412 A9 2.02237 -0.00000 -0.00000 -0.00000 -0.00000 2.02237 A10 2.14662 0.00000 0.00000 0.00000 0.00001 2.14663 A11 2.11415 0.00000 -0.00000 0.00000 -0.00000 2.11415 A12 1.92979 0.00000 0.00000 0.00000 0.00000 1.92979 A13 2.21802 0.00000 -0.00000 0.00000 0.00000 2.21802 A14 2.13537 -0.00000 0.00000 -0.00000 -0.00000 2.13537 A15 1.94593 -0.00000 -0.00000 -0.00000 -0.00000 1.94593 A16 1.88104 -0.00000 0.00000 -0.00000 -0.00000 1.88104 A17 1.91238 0.00000 0.00000 0.00001 0.00001 1.91240 A18 1.92672 0.00000 -0.00000 -0.00001 -0.00001 1.92671 A19 1.88533 -0.00000 -0.00000 0.00000 -0.00000 1.88533 A20 1.91244 -0.00000 0.00000 0.00000 0.00000 1.91245 A21 1.81954 -0.00000 0.00000 -0.00000 -0.00000 1.81954 A22 1.94054 -0.00000 0.00000 -0.00001 -0.00000 1.94054 A23 1.95764 0.00000 -0.00000 0.00001 0.00001 1.95765 A24 1.89845 0.00000 -0.00000 -0.00000 -0.00001 1.89844 A25 1.93666 0.00000 0.00000 0.00000 0.00000 1.93666 A26 1.90900 -0.00000 0.00000 -0.00000 -0.00000 1.90900 A27 2.09036 0.00000 -0.00000 0.00000 0.00000 2.09037 A28 2.11743 -0.00000 -0.00000 -0.00000 -0.00000 2.11742 A29 2.06882 -0.00000 0.00000 -0.00000 -0.00000 2.06882 A30 2.08042 0.00000 -0.00000 0.00000 -0.00000 2.08042 A31 2.12402 -0.00000 -0.00000 -0.00001 -0.00001 2.12401 A32 2.07710 0.00000 0.00001 0.00001 0.00001 2.07711 A33 2.06828 0.00000 0.00000 0.00000 0.00000 2.06828 A34 2.08723 0.00000 -0.00000 -0.00000 -0.00000 2.08723 A35 2.12688 -0.00000 0.00000 -0.00000 0.00000 2.12688 A36 2.05387 0.00000 -0.00000 0.00000 0.00000 2.05387 A37 2.07522 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A38 2.15322 0.00000 0.00000 0.00000 0.00000 2.15322 A39 2.11927 -0.00000 -0.00000 -0.00001 -0.00001 2.11926 A40 2.06124 -0.00000 -0.00000 -0.00001 -0.00001 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-2.47629 0.00000 0.00002 0.00005 0.00007 -2.47622 D23 -1.26808 -0.00000 0.00001 0.00002 0.00003 -1.26805 D24 2.89801 0.00000 0.00002 0.00003 0.00005 2.89806 D25 0.81812 0.00000 0.00001 0.00002 0.00004 0.81815 D26 0.01965 -0.00000 0.00001 -0.00004 -0.00003 0.01962 D27 -3.06770 -0.00000 0.00001 -0.00002 -0.00001 -3.06771 D28 -0.01612 -0.00000 -0.00000 -0.00001 -0.00001 -0.01613 D29 3.13191 0.00000 -0.00001 0.00001 -0.00000 3.13191 D30 1.18840 -0.00000 -0.00000 -0.00002 -0.00002 1.18838 D31 -0.88322 0.00000 -0.00000 -0.00001 -0.00001 -0.88323 D32 -2.98398 0.00000 -0.00000 -0.00001 -0.00001 -2.98399 D33 -3.00450 -0.00000 -0.00000 -0.00003 -0.00003 -3.00453 D34 1.20707 -0.00000 -0.00001 -0.00002 -0.00003 1.20705 D35 -0.89369 0.00000 -0.00000 -0.00002 -0.00002 -0.89371 D36 -0.91376 -0.00000 -0.00000 -0.00003 -0.00003 -0.91379 D37 -2.98538 -0.00000 -0.00001 -0.00002 -0.00003 -2.98540 D38 1.19705 0.00000 -0.00000 -0.00002 -0.00002 1.19703 D39 -0.08806 0.00000 0.00000 0.00001 0.00001 -0.08804 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0.00004 3.13985 D77 -3.12598 0.00000 -0.00001 0.00002 0.00001 -3.12596 D78 0.00882 0.00000 -0.00000 0.00000 0.00000 0.00882 D79 -3.09436 0.00000 -0.00004 0.00006 0.00002 -3.09434 D80 0.04479 0.00000 -0.00004 0.00006 0.00002 0.04481 D81 0.05436 0.00000 -0.00004 0.00008 0.00004 0.05440 D82 -3.08967 0.00000 -0.00004 0.00007 0.00003 -3.08964 D83 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D84 0.00424 0.00000 -0.00000 0.00000 0.00000 0.00424 D85 0.00164 -0.00000 -0.00000 0.00000 0.00000 0.00165 D86 -3.13493 0.00000 -0.00000 0.00001 0.00000 -3.13492 D87 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14083 D88 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D89 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D90 3.14012 0.00000 0.00000 -0.00000 -0.00000 3.14012 D91 -0.00068 0.00000 0.00000 -0.00000 0.00000 -0.00068 D92 -3.14039 -0.00000 -0.00000 0.00000 0.00000 -3.14039 D93 3.13598 -0.00000 0.00000 -0.00001 -0.00000 3.13597 D94 -0.00373 -0.00000 0.00000 -0.00001 -0.00000 -0.00373 D95 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D96 -3.14065 0.00000 -0.00000 0.00000 0.00000 -3.14065 D97 3.13939 0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00093 0.00000 0.00000 -0.00000 0.00000 -0.00093 D99 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D100 -3.14117 -0.00000 0.00000 -0.00000 0.00000 -3.14117 D101 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D102 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D103 0.00063 0.00000 -0.00000 0.00000 0.00000 0.00064 D104 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D105 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D106 0.00041 -0.00000 -0.00000 0.00000 0.00000 0.00041 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000374 0.000006 NO RMS Displacement 0.000091 0.000004 NO Predicted change in Energy=-1.028271D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.187319 5.354269 7.778025 2 9 0 0.038840 7.363987 1.078464 3 9 0 2.836555 10.169287 4.825014 4 8 0 2.574488 5.935235 5.054781 5 1 0 1.624003 5.758192 5.054732 6 7 0 4.935240 6.175054 1.639222 7 7 0 4.790669 8.218655 2.630887 8 7 0 4.642707 7.222831 3.547853 9 7 0 1.779357 7.734066 8.789484 10 7 0 0.066327 9.104845 16.075188 11 6 0 4.966375 7.529682 1.513016 12 6 0 4.719425 6.021747 2.933923 13 6 0 4.286763 7.529730 4.911493 14 6 0 2.769001 7.335588 5.159765 15 6 0 1.976624 8.100132 4.051981 16 6 0 1.294202 7.382809 3.067726 17 6 0 0.698223 8.070461 2.018989 18 6 0 0.721737 9.465278 1.943855 19 6 0 1.426029 10.145950 2.911121 20 6 0 2.052716 9.487491 3.932992 21 6 0 2.380254 7.854000 6.486240 22 6 0 2.095804 7.134149 7.630161 23 6 0 1.812735 5.509349 9.421945 24 6 0 1.631173 6.848295 9.789949 25 6 0 1.296359 7.312241 11.139248 26 6 0 1.189906 6.419745 12.216188 27 6 0 0.873619 6.875026 13.484937 28 6 0 0.656969 8.244705 13.700753 29 6 0 0.762296 9.146302 12.629866 30 6 0 1.078989 8.679916 11.365847 31 6 0 0.332395 8.717685 15.005061 32 1 0 5.132549 8.029366 0.568646 33 1 0 4.615745 5.090316 3.471193 34 1 0 1.265400 6.300013 3.069585 35 1 0 0.154837 9.959377 1.156787 36 1 0 2.325171 8.931686 6.598459 37 1 0 1.731155 4.630926 10.047607 38 1 0 1.359165 5.357789 12.069520 39 1 0 0.793929 6.179962 14.313564 40 1 0 0.594830 10.204554 12.799004 41 1 0 1.163038 9.368730 10.532450 42 1 0 4.573935 8.561569 5.105727 43 1 0 4.828146 6.865008 5.589751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317038 0.000000 3 F 5.685611 5.452848 0.000000 4 O 2.811313 4.927671 4.248372 0.000000 5 H 2.810125 4.571873 4.580482 0.966834 0.000000 6 N 6.775666 5.069787 5.523373 4.158931 4.775330 7 N 6.440122 5.071524 3.526716 4.000091 4.685796 8 N 5.235915 5.226222 3.684417 2.864657 3.678101 9 N 2.617808 7.913671 4.771267 4.220904 4.228072 10 N 9.349244 15.097453 11.635017 11.738257 11.622259 11 C 7.190682 4.949433 4.740568 4.561522 5.182025 12 C 5.506579 5.210778 4.931888 3.017661 3.761507 13 C 4.166210 5.724022 3.012946 2.344105 3.201430 14 C 3.334556 4.910357 2.854202 1.417690 1.951982 15 C 4.633310 3.624737 2.370330 2.459640 2.571874 16 C 5.205723 2.352328 3.637496 2.771821 2.587729 17 C 6.539235 1.348510 4.105035 4.158797 3.926753 18 C 7.286004 2.372904 3.642686 5.056851 4.922816 19 C 6.872155 3.608634 2.377628 4.862546 4.887400 20 C 5.646762 4.088190 1.369289 3.761539 3.917878 21 C 2.820387 5.913237 2.885903 2.401762 2.648310 22 C 1.788354 6.870856 4.198765 2.880818 2.957818 23 C 1.693174 8.729265 6.625330 4.453512 4.378367 24 C 2.566954 8.870819 6.093645 4.913790 4.859080 25 C 3.990650 10.139202 7.099610 6.367927 6.288383 26 C 4.671977 11.236790 8.449850 7.310101 7.205037 27 C 6.050402 12.444136 9.470984 8.651225 8.536906 28 C 6.765745 12.668067 9.339879 9.152232 9.048292 29 C 6.320646 11.710462 8.140317 8.424779 8.342931 30 C 5.016053 10.423235 6.934678 7.042680 6.975936 31 C 8.184337 13.995312 10.583540 10.572468 10.461162 32 H 8.234419 5.162219 5.288433 5.572653 6.131321 33 H 4.951335 5.642941 5.549260 2.718155 3.450242 34 H 4.890170 2.569252 4.530049 2.405780 2.088773 35 H 8.317378 2.599161 4.548798 6.102686 5.916280 36 H 3.769388 6.177000 2.222223 3.379913 3.598026 37 H 2.425349 9.527806 7.692258 5.228838 5.119669 38 H 4.370673 11.250395 8.821341 7.142620 7.031196 39 H 6.733244 13.309393 10.493789 9.431614 9.305529 40 H 7.160413 12.072655 8.283180 9.061959 8.989053 41 H 4.975129 9.729371 6.001364 6.617094 6.576767 42 H 4.808730 6.182244 2.383705 3.301213 4.069843 43 H 3.747645 6.598344 3.933131 2.495925 3.431883 6 7 8 9 10 6 N 0.000000 7 N 2.276094 0.000000 8 N 2.196880 1.361758 0.000000 9 N 7.969716 6.872493 5.994567 0.000000 10 N 15.514094 14.277744 13.469201 7.608876 0.000000 11 C 1.360850 1.324836 2.083141 7.946436 15.445014 12 C 1.321487 2.218854 1.351073 6.772270 14.277594 13 C 3.600475 2.435098 1.442358 4.622517 12.038321 14 C 4.293443 3.355917 2.474217 3.783258 11.383373 15 C 4.275598 3.154744 2.851632 4.755718 12.215408 16 C 4.093465 3.621430 3.386532 5.753023 13.178284 17 C 4.657156 4.140591 4.314493 6.864519 14.108366 18 C 5.354622 4.310718 4.793264 7.139908 14.151115 19 C 5.449798 3.887647 4.392843 6.363739 13.274990 20 C 4.954045 3.286611 3.461946 5.170565 12.309553 21 C 5.730654 4.561450 3.761806 2.383358 9.943178 22 C 6.698777 5.781972 4.812465 1.343157 8.906229 23 C 8.412133 7.894739 6.741641 2.313112 7.761648 24 C 8.820684 7.944336 6.940704 1.344425 6.858936 25 C 10.236461 9.242511 8.296706 2.435696 5.393507 26 C 11.223173 10.396133 9.365192 3.717149 4.833640 27 C 12.542237 11.617187 10.633562 4.858559 3.511867 28 C 12.964088 11.816518 10.954986 5.063701 2.593577 29 C 12.125841 10.819792 10.061824 4.216320 3.515158 30 C 10.758821 9.502045 8.714598 2.832453 4.835695 31 C 14.363036 13.162273 12.332112 6.457135 1.168699 32 H 2.150241 2.098940 3.125078 8.883314 16.348581 33 H 2.152871 3.243951 2.134062 6.581696 13.988364 34 H 3.940721 4.037471 3.533629 5.919283 13.358539 35 H 6.116052 5.166625 5.774673 8.114748 14.943117 36 H 6.245438 4.725327 4.194920 2.555934 9.743755 37 H 9.129701 8.788639 7.579044 3.348832 7.688910 38 H 11.056552 10.442585 9.320882 4.072086 5.635357 39 H 13.333769 12.514597 11.480470 5.822522 3.491085 40 H 12.633952 11.177632 10.528996 4.856198 3.496006 41 H 10.174408 8.770238 8.093057 2.467773 5.656356 42 H 4.224056 2.507867 2.055218 4.697286 11.871932 43 H 4.011756 3.254019 2.081291 4.504295 11.731845 11 12 13 14 15 11 C 0.000000 12 C 2.086583 0.000000 13 C 3.465763 2.524280 0.000000 14 C 4.262030 3.238010 1.550139 0.000000 15 C 3.963631 3.618384 2.529993 1.561914 0.000000 16 C 3.990432 3.688164 3.518023 2.560057 1.396070 17 C 4.331924 4.604823 4.640753 3.833097 2.401717 18 C 4.684987 5.368393 5.026194 4.366800 2.807589 19 C 4.618832 5.277881 4.362326 3.841628 2.406260 20 C 4.263650 4.485628 3.127500 2.578511 1.394530 21 C 5.614816 4.631181 2.493944 1.476283 2.479741 22 C 6.768758 5.493221 3.513964 2.568390 3.708194 23 C 8.750905 7.127821 5.526928 4.734530 5.964523 24 C 8.949607 7.564759 5.596056 4.792777 5.883087 25 C 10.304399 8.983881 6.911929 6.158201 7.163302 26 C 11.404015 9.938630 8.011315 7.288719 8.372390 27 C 12.669101 11.262426 9.251062 8.550619 9.575916 28 C 12.946936 11.720483 9.536125 8.845091 9.739671 29 C 11.994669 10.928542 8.637619 7.944052 8.726350 30 C 10.654252 9.561171 7.298728 6.571059 7.391518 31 C 14.315041 13.123509 10.905429 10.236068 11.093008 32 H 1.081264 3.129814 4.452562 5.210188 4.700903 33 H 3.147682 1.080265 2.851917 3.361991 4.044906 34 H 4.199072 3.467871 3.746126 2.775263 2.170569 35 H 5.401964 6.284791 6.088826 5.453618 3.893307 36 H 5.899432 5.256331 2.942648 2.194163 2.701391 37 H 9.576465 7.840195 6.427587 5.681842 6.931319 38 H 11.365247 9.756604 8.032777 7.324209 8.496036 39 H 13.530893 12.038720 10.120311 9.435487 10.506469 40 H 12.395114 11.481636 9.110317 8.444877 9.102107 41 H 9.959802 9.032596 6.688403 5.964773 6.653401 42 H 3.758506 3.344936 1.088525 2.182599 2.840657 43 H 4.132876 2.788608 1.093153 2.155554 3.467196 16 17 18 19 20 16 C 0.000000 17 C 1.388490 0.000000 18 C 2.434641 1.397037 0.000000 19 C 2.770713 2.373448 1.376570 0.000000 20 C 2.398691 2.739714 2.393463 1.367672 0.000000 21 C 3.617702 4.778328 5.097073 4.352592 3.048713 22 C 4.638988 5.857915 6.297324 5.638163 4.382822 23 C 6.644910 7.912344 8.530033 8.002402 6.783200 24 C 6.751855 7.921610 8.320869 7.631178 6.437934 25 C 8.071831 9.171248 9.461554 8.703378 7.565310 26 C 9.199605 10.341639 10.724518 10.026197 8.875069 27 C 10.438057 11.529432 11.829161 11.081953 9.972708 28 C 10.686917 11.683136 11.820263 10.982820 9.944937 29 C 9.737934 10.665471 10.690848 9.792540 8.798705 30 C 8.401644 9.374443 9.461414 8.587903 7.539738 31 C 12.050184 13.007336 13.088375 12.226993 11.231332 32 H 4.625618 4.665664 4.838213 4.868820 4.788561 33 H 4.055978 5.131971 6.052796 6.003948 5.110530 34 H 1.083181 2.135399 3.403196 3.852551 3.394902 35 H 3.404194 2.146314 1.088570 2.174494 3.395870 36 H 3.990989 4.935607 4.951874 3.984891 2.736396 37 H 7.515486 8.795230 9.490030 9.024302 7.815251 38 H 9.226983 10.431136 10.945632 10.334758 9.150876 39 H 11.321041 12.439442 12.798757 12.089016 10.967249 40 H 10.156236 10.989712 10.881033 9.922930 9.013643 41 H 7.725490 8.624417 8.600466 7.665369 6.660216 42 H 4.037274 4.978984 5.064934 4.151611 2.930731 43 H 4.372355 5.591039 6.075899 5.432682 4.162364 21 22 23 24 25 21 C 0.000000 22 C 1.381178 0.000000 23 C 3.799714 2.435280 0.000000 24 C 3.533703 2.227617 1.400417 0.000000 25 C 4.808203 3.603404 2.542871 1.465590 0.000000 26 C 6.025473 4.728919 3.004086 2.503000 1.402741 27 C 7.225656 5.986592 4.388043 3.771942 2.423247 28 C 7.427755 6.336850 5.208278 4.265375 2.799931 29 C 6.483207 5.551942 4.962016 3.755118 2.423003 30 C 5.117225 4.168772 3.790730 2.478547 1.403257 31 C 8.803976 7.746376 6.607270 5.690241 4.224809 32 H 6.528690 7.738748 9.785323 9.934132 11.268019 33 H 4.661102 5.274880 6.591198 7.205888 8.646059 34 H 3.915521 4.710011 6.424733 6.752606 8.132959 35 H 6.147207 7.324877 9.532272 9.294615 10.390376 36 H 1.084912 2.085224 4.466212 3.873985 4.929485 37 H 4.846945 3.499020 1.081544 2.234527 2.927487 38 H 6.200541 4.837975 2.690418 2.737159 2.165464 39 H 8.160014 6.875552 5.041391 4.648735 3.407458 40 H 6.968775 6.196551 5.910394 4.625245 3.407698 41 H 4.488634 3.779773 4.068187 2.668904 2.148284 42 H 2.686765 3.814634 5.964060 5.791122 6.979019 43 H 2.788184 3.420731 5.061247 5.278501 6.593213 26 27 28 29 30 26 C 0.000000 27 C 1.384573 0.000000 28 C 2.412143 1.403401 0.000000 29 C 2.790715 2.429451 1.403840 0.000000 30 C 2.417386 2.791119 2.412321 1.384036 0.000000 31 C 3.713983 2.449304 1.424878 2.451546 3.715199 32 H 12.401635 13.649233 13.875496 12.877099 11.551368 33 H 9.485710 10.838070 11.413411 10.732258 9.365865 34 H 9.147698 10.438568 10.824682 9.987665 8.632882 35 H 11.658075 12.728439 12.670568 11.517883 10.330342 36 H 6.257600 7.332151 7.327852 6.234302 4.933999 37 H 2.862790 4.193637 5.249643 5.291065 4.307830 38 H 1.085316 2.131003 3.389437 3.875961 3.407372 39 H 2.147854 1.084475 2.158115 3.411013 3.875572 40 H 3.875380 3.410862 2.158244 1.084689 2.147759 41 H 3.395911 3.875500 3.399659 2.146910 1.084472 42 H 8.160743 9.313857 9.450793 8.454772 7.170618 43 H 7.572630 8.830196 9.224458 8.443853 7.121331 31 32 33 34 35 31 C 0.000000 32 H 15.229095 0.000000 33 H 12.827119 4.162917 0.000000 34 H 12.213567 4.919370 3.584615 0.000000 35 H 13.904963 5.371076 6.997422 4.275873 0.000000 36 H 8.642217 6.712242 5.457347 4.527888 5.947965 37 H 6.575293 10.628715 7.195910 7.189963 10.484457 38 H 4.578271 12.395396 9.198265 9.049608 11.904316 39 H 2.670435 14.531575 11.547753 11.254499 13.703765 40 H 2.673264 13.225126 11.372388 10.505079 11.653107 41 H 4.595441 10.808714 8.949153 8.069811 9.448195 42 H 10.770880 4.602216 3.837061 4.495210 6.089041 43 H 10.596804 5.163321 2.771810 4.400411 7.146054 36 37 38 39 40 36 H 0.000000 37 H 5.544909 0.000000 38 H 6.605938 2.180559 0.000000 39 H 8.333038 4.634251 2.455848 0.000000 40 H 6.562090 6.318761 4.960593 4.304750 0.000000 41 H 4.125269 4.796313 4.299848 4.959970 2.481678 42 H 2.724367 6.924849 8.312242 10.234488 8.815848 43 H 3.399048 5.869835 7.502862 9.635824 9.002602 41 42 43 41 H 0.000000 42 H 6.460267 0.000000 43 H 6.643185 1.782476 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): 0.3453433 0.0570129 0.0542850 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 2809.6012929238 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14576.chk" B after Tr= -0.000030 0.000024 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1116. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3319 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1116. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1698 220. Error on total polarization charges = 0.00790 SCF Done: E(RM06L) = -1754.61121754 A.U. after 7 cycles NFock= 7 Conv=0.40D-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 -0.000002822 0.000000580 0.000001546 2 9 0.000002814 -0.000001731 -0.000000159 3 9 0.000000688 -0.000000904 -0.000001005 4 8 0.000001699 -0.000004058 0.000001978 5 1 0.000000795 0.000000402 0.000000548 6 7 0.000005928 -0.000001841 0.000001167 7 7 0.000004380 -0.000001031 -0.000000360 8 7 0.000000849 -0.000002798 0.000000453 9 7 -0.000000246 0.000000253 -0.000001360 10 7 -0.000003669 0.000002765 -0.000000991 11 6 -0.000002990 0.000000594 0.000000989 12 6 -0.000000548 -0.000000041 0.000001929 13 6 -0.000002079 -0.000002422 0.000001804 14 6 0.000000049 0.000006520 -0.000002477 15 6 0.000003871 -0.000005911 0.000004616 16 6 0.000002227 0.000002026 -0.000001202 17 6 -0.000000234 -0.000001608 -0.000002257 18 6 0.000001950 -0.000003401 -0.000000577 19 6 0.000002117 -0.000000160 -0.000000381 20 6 -0.000000897 0.000000240 -0.000001725 21 6 0.000000213 -0.000002665 -0.000001832 22 6 0.000001329 0.000000554 0.000001592 23 6 0.000002559 0.000001308 -0.000002476 24 6 -0.000003171 0.000001534 0.000002970 25 6 -0.000001545 0.000002194 -0.000000453 26 6 -0.000001056 0.000001554 -0.000002003 27 6 -0.000002677 0.000003878 0.000001216 28 6 -0.000002380 0.000000806 -0.000001676 29 6 -0.000002216 0.000002044 0.000000024 30 6 -0.000001003 -0.000001272 -0.000001722 31 6 -0.000001865 0.000002578 -0.000000214 32 1 0.000002241 -0.000001567 0.000000004 33 1 0.000000832 -0.000001351 0.000002716 34 1 0.000000588 -0.000002005 -0.000000255 35 1 0.000000793 -0.000002146 -0.000001749 36 1 -0.000000406 0.000000827 0.000000018 37 1 -0.000001011 0.000000041 0.000001097 38 1 -0.000001402 0.000000944 0.000000455 39 1 -0.000002374 0.000001931 0.000000371 40 1 -0.000002253 0.000001972 -0.000001149 41 1 -0.000001322 0.000001697 -0.000001475 42 1 0.000001033 -0.000000060 0.000000153 43 1 0.000001210 -0.000000271 0.000001851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006520 RMS 0.000002015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002831 RMS 0.000000743 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= -4.91D-10 DEPred=-1.03D-09 R= 4.78D-01 Trust test= 4.78D-01 RLast= 3.64D-04 DXMaxT set to 3.43D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00176 0.00399 0.00610 0.00995 0.01141 Eigenvalues --- 0.01267 0.01534 0.01580 0.01656 0.01798 Eigenvalues --- 0.01809 0.01829 0.02005 0.02041 0.02048 Eigenvalues --- 0.02086 0.02120 0.02127 0.02169 0.02172 Eigenvalues --- 0.02191 0.02195 0.02206 0.02212 0.02229 Eigenvalues --- 0.02249 0.02266 0.02315 0.02361 0.02454 Eigenvalues --- 0.02466 0.02477 0.03487 0.04534 0.05155 Eigenvalues --- 0.05520 0.06124 0.06786 0.07136 0.07426 Eigenvalues --- 0.08394 0.08413 0.09316 0.12715 0.14017 Eigenvalues --- 0.15489 0.15849 0.15930 0.15986 0.16000 Eigenvalues --- 0.16005 0.16007 0.16021 0.16032 0.16213 Eigenvalues --- 0.16694 0.17243 0.20336 0.22061 0.22558 Eigenvalues --- 0.22952 0.23075 0.23374 0.23632 0.23766 Eigenvalues --- 0.24001 0.24292 0.24547 0.24943 0.24956 Eigenvalues --- 0.24996 0.25021 0.25747 0.25962 0.26112 Eigenvalues --- 0.26628 0.29104 0.32138 0.33159 0.34120 Eigenvalues --- 0.34349 0.34690 0.34849 0.35008 0.35057 Eigenvalues --- 0.35141 0.35175 0.35284 0.35449 0.35610 Eigenvalues --- 0.35804 0.36200 0.37343 0.38475 0.39621 Eigenvalues --- 0.40042 0.41335 0.41465 0.41846 0.42297 Eigenvalues --- 0.43666 0.44288 0.44678 0.45187 0.45599 Eigenvalues --- 0.46053 0.46318 0.46652 0.46812 0.48998 Eigenvalues --- 0.49906 0.50979 0.51207 0.51470 0.51973 Eigenvalues --- 0.53105 0.54068 0.54696 0.55118 0.56192 Eigenvalues --- 0.59266 0.65806 1.22450 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-4.80444968D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70042 0.29958 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002875 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 3.37950 -0.00000 -0.00000 0.00000 -0.00000 3.37950 R2 3.19963 -0.00000 -0.00000 -0.00000 -0.00001 3.19963 R3 2.54831 -0.00000 0.00000 -0.00000 -0.00000 2.54831 R4 2.58758 -0.00000 -0.00001 0.00001 0.00000 2.58758 R5 1.82705 -0.00000 0.00000 -0.00000 -0.00000 1.82705 R6 2.67905 0.00000 -0.00000 0.00001 0.00001 2.67906 R7 2.57163 0.00000 0.00000 0.00000 0.00000 2.57164 R8 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R9 2.57335 0.00000 0.00000 0.00000 0.00000 2.57335 R10 2.50358 -0.00000 -0.00000 -0.00000 -0.00000 2.50358 R11 2.55316 -0.00000 -0.00000 -0.00000 -0.00000 2.55316 R12 2.72566 0.00000 0.00000 -0.00000 0.00000 2.72566 R13 2.53820 -0.00000 -0.00000 0.00000 0.00000 2.53820 R14 2.54060 0.00000 0.00000 0.00000 0.00000 2.54060 R15 2.20852 0.00000 -0.00000 0.00000 0.00000 2.20852 R16 2.04329 0.00000 0.00000 -0.00000 0.00000 2.04329 R17 2.04140 0.00000 0.00000 -0.00000 0.00000 2.04141 R18 2.92934 -0.00000 -0.00000 -0.00001 -0.00001 2.92933 R19 2.05701 0.00000 0.00000 -0.00000 0.00000 2.05701 R20 2.06576 0.00000 0.00000 -0.00000 0.00000 2.06576 R21 2.95159 -0.00000 0.00000 -0.00002 -0.00001 2.95158 R22 2.78977 -0.00000 -0.00000 0.00000 -0.00000 2.78977 R23 2.63819 0.00000 0.00000 0.00000 0.00000 2.63819 R24 2.63528 0.00000 0.00000 0.00000 0.00000 2.63528 R25 2.62387 0.00000 -0.00000 0.00000 0.00000 2.62387 R26 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R27 2.64002 -0.00000 -0.00000 -0.00000 -0.00000 2.64002 R28 2.60134 0.00000 -0.00000 0.00000 0.00000 2.60134 R29 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R30 2.58452 0.00000 0.00000 -0.00000 -0.00000 2.58452 R31 2.61005 0.00000 0.00000 -0.00000 -0.00000 2.61005 R32 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 R33 2.64640 0.00000 0.00000 0.00000 0.00000 2.64641 R34 2.04382 0.00000 0.00000 0.00000 0.00000 2.04382 R35 2.76956 -0.00000 -0.00000 -0.00000 -0.00000 2.76956 R36 2.65080 -0.00000 -0.00000 -0.00000 -0.00000 2.65080 R37 2.65177 -0.00000 -0.00000 -0.00000 -0.00000 2.65177 R38 2.61646 0.00000 0.00000 0.00000 0.00000 2.61647 R39 2.05095 0.00000 0.00000 -0.00000 0.00000 2.05095 R40 2.65204 -0.00000 -0.00000 -0.00000 -0.00000 2.65204 R41 2.04936 0.00000 0.00000 -0.00000 0.00000 2.04936 R42 2.65287 0.00000 -0.00000 0.00000 0.00000 2.65287 R43 2.69263 0.00000 0.00000 -0.00000 0.00000 2.69263 R44 2.61545 0.00000 0.00000 0.00000 0.00000 2.61545 R45 2.04976 0.00000 0.00000 -0.00000 -0.00000 2.04976 R46 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.54859 0.00000 -0.00000 0.00000 0.00000 1.54859 A2 1.89206 -0.00000 -0.00000 -0.00001 -0.00001 1.89205 A3 1.78245 0.00000 -0.00000 0.00000 0.00000 1.78245 A4 1.77449 0.00000 -0.00000 0.00000 0.00000 1.77449 A5 1.91553 0.00000 0.00000 -0.00000 0.00000 1.91553 A6 2.10347 -0.00000 0.00000 -0.00000 -0.00000 2.10347 A7 2.25592 -0.00000 -0.00000 0.00000 0.00000 2.25592 A8 1.95412 -0.00000 -0.00000 0.00000 0.00000 1.95412 A9 2.02237 -0.00000 0.00000 -0.00000 -0.00000 2.02237 A10 2.14663 0.00000 -0.00000 0.00000 -0.00000 2.14663 A11 2.11415 0.00000 0.00000 0.00000 0.00000 2.11415 A12 1.92979 -0.00000 -0.00000 -0.00000 -0.00000 1.92979 A13 2.21802 0.00000 -0.00000 0.00000 0.00000 2.21802 A14 2.13537 -0.00000 0.00000 -0.00000 -0.00000 2.13537 A15 1.94593 -0.00000 0.00000 -0.00001 -0.00000 1.94593 A16 1.88104 -0.00000 0.00000 -0.00001 -0.00000 1.88104 A17 1.91240 0.00000 -0.00000 0.00001 0.00000 1.91240 A18 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A19 1.88533 0.00000 0.00000 0.00000 0.00000 1.88533 A20 1.91245 -0.00000 -0.00000 -0.00000 -0.00000 1.91244 A21 1.81954 -0.00000 0.00000 -0.00001 -0.00000 1.81954 A22 1.94054 0.00000 0.00000 0.00000 0.00000 1.94054 A23 1.95765 -0.00000 -0.00000 -0.00001 -0.00001 1.95764 A24 1.89844 -0.00000 0.00000 0.00001 0.00001 1.89845 A25 1.93666 0.00000 -0.00000 0.00001 0.00001 1.93667 A26 1.90900 0.00000 0.00000 -0.00000 -0.00000 1.90900 A27 2.09037 0.00000 -0.00000 0.00001 0.00001 2.09038 A28 2.11742 0.00000 0.00000 -0.00000 0.00000 2.11742 A29 2.06882 -0.00000 0.00000 -0.00001 -0.00001 2.06881 A30 2.08042 0.00000 0.00000 0.00001 0.00001 2.08043 A31 2.12401 -0.00000 0.00000 0.00000 0.00000 2.12401 A32 2.07711 -0.00000 -0.00000 -0.00000 -0.00001 2.07710 A33 2.06828 -0.00000 -0.00000 -0.00000 -0.00000 2.06828 A34 2.08723 0.00000 0.00000 0.00000 0.00000 2.08723 A35 2.12688 -0.00000 -0.00000 -0.00000 -0.00000 2.12687 A36 2.05387 0.00000 -0.00000 0.00000 0.00000 2.05388 A37 2.07521 -0.00000 0.00000 -0.00001 -0.00001 2.07521 A38 2.15322 0.00000 -0.00000 0.00000 0.00000 2.15322 A39 2.11926 -0.00000 0.00000 -0.00001 -0.00001 2.11926 A40 2.06123 -0.00000 0.00000 -0.00001 -0.00001 2.06122 A41 2.10519 -0.00000 0.00000 -0.00000 -0.00000 2.10519 A42 2.11498 0.00000 -0.00000 0.00001 0.00001 2.11499 A43 2.23367 -0.00000 -0.00000 0.00000 -0.00000 2.23367 A44 2.04331 0.00000 0.00000 -0.00000 0.00000 2.04332 A45 2.00600 0.00000 -0.00000 -0.00000 -0.00000 2.00599 A46 1.96624 0.00000 0.00000 -0.00000 0.00000 1.96624 A47 2.18543 -0.00000 -0.00000 0.00000 -0.00000 2.18543 A48 2.13010 0.00000 0.00000 0.00000 0.00000 2.13011 A49 1.95130 0.00000 0.00000 0.00000 0.00000 1.95131 A50 2.09897 -0.00000 -0.00000 -0.00000 -0.00000 2.09897 A51 2.23286 -0.00000 0.00000 -0.00000 -0.00000 2.23286 A52 2.00434 -0.00000 -0.00000 -0.00000 -0.00000 2.00433 A53 2.09639 0.00000 -0.00000 0.00000 0.00000 2.09639 A54 2.18244 0.00000 0.00000 -0.00000 0.00000 2.18244 A55 2.12087 0.00000 -0.00000 0.00000 -0.00000 2.12087 A56 2.08586 -0.00000 0.00000 -0.00000 -0.00000 2.08586 A57 2.07646 0.00000 0.00000 0.00000 0.00000 2.07646 A58 2.10789 -0.00000 -0.00000 -0.00000 -0.00000 2.10788 A59 2.10246 0.00000 -0.00000 0.00000 0.00000 2.10246 A60 2.07283 0.00000 0.00000 -0.00000 -0.00000 2.07283 A61 2.09105 0.00000 0.00000 -0.00000 -0.00000 2.09105 A62 2.10157 0.00000 -0.00000 0.00000 0.00000 2.10157 A63 2.09056 -0.00000 -0.00000 0.00000 0.00000 2.09056 A64 2.09199 -0.00000 -0.00000 0.00000 0.00000 2.09199 A65 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A66 2.09692 0.00000 -0.00000 0.00000 -0.00000 2.09692 A67 2.09143 -0.00000 0.00000 -0.00000 -0.00000 2.09143 A68 2.08984 -0.00000 -0.00000 -0.00000 -0.00000 2.08984 A69 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A70 2.10756 0.00000 -0.00000 0.00000 0.00000 2.10756 A71 2.07482 0.00000 0.00000 -0.00000 0.00000 2.07482 A72 2.10081 -0.00000 -0.00000 0.00000 -0.00000 2.10081 A73 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 A74 3.14171 -0.00000 -0.00000 -0.00001 -0.00001 3.14170 D1 -0.01418 -0.00000 -0.00001 -0.00001 -0.00002 -0.01420 D2 3.07111 -0.00000 -0.00001 0.00000 -0.00000 3.07111 D3 0.00500 0.00000 0.00002 0.00001 0.00002 0.00502 D4 3.13695 0.00000 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-3.10487 D41 1.90587 -0.00000 -0.00000 -0.00002 -0.00002 1.90585 D42 -1.11095 -0.00000 -0.00000 -0.00001 -0.00002 -1.11096 D43 -2.25955 0.00000 -0.00000 -0.00001 -0.00001 -2.25956 D44 1.00682 0.00000 -0.00000 -0.00000 -0.00001 1.00681 D45 0.21020 -0.00000 -0.00003 0.00000 -0.00003 0.21017 D46 -2.95413 -0.00000 -0.00003 -0.00000 -0.00003 -2.95416 D47 -1.81702 0.00000 -0.00003 0.00001 -0.00002 -1.81704 D48 1.30183 0.00000 -0.00002 0.00001 -0.00002 1.30181 D49 2.37169 -0.00000 -0.00004 -0.00000 -0.00004 2.37165 D50 -0.79265 -0.00000 -0.00003 -0.00001 -0.00003 -0.79268 D51 -3.03782 -0.00000 -0.00000 -0.00001 -0.00001 -3.03783 D52 0.04157 0.00000 -0.00000 0.00000 -0.00000 0.04157 D53 -0.01754 -0.00000 -0.00000 -0.00001 -0.00001 -0.01755 D54 3.06185 0.00000 -0.00000 0.00000 -0.00000 3.06184 D55 -0.00929 0.00000 0.00001 0.00002 0.00003 -0.00927 D56 3.06847 0.00000 0.00000 0.00001 0.00001 3.06848 D57 -3.02761 0.00000 0.00001 0.00002 0.00003 -3.02758 D58 0.05015 0.00000 0.00000 0.00001 0.00002 0.05017 D59 -3.13776 -0.00000 -0.00000 0.00000 -0.00000 -3.13776 D60 -0.03939 0.00000 -0.00000 -0.00000 -0.00000 -0.03939 D61 0.06435 -0.00000 -0.00000 -0.00001 -0.00001 0.06434 D62 -3.12047 -0.00000 0.00000 -0.00001 -0.00001 -3.12048 D63 -3.12206 0.00000 0.00000 0.00001 0.00001 -3.12205 D64 0.06306 0.00000 0.00001 0.00001 0.00002 0.06308 D65 0.06321 0.00000 0.00000 0.00001 0.00001 0.06323 D66 -3.03485 0.00000 0.00000 0.00002 0.00002 -3.03483 D67 -0.03025 -0.00000 -0.00000 -0.00001 -0.00001 -0.03026 D68 3.06571 -0.00000 -0.00000 -0.00002 -0.00002 3.06569 D69 3.05016 -0.00000 -0.00001 -0.00001 -0.00002 3.05014 D70 -0.02600 0.00000 -0.00000 -0.00000 -0.00000 -0.02601 D71 0.03617 -0.00000 0.00000 -0.00002 -0.00002 0.03615 D72 3.11646 -0.00000 0.00001 -0.00001 -0.00000 3.11646 D73 -3.08310 -0.00000 -0.00000 -0.00002 -0.00002 -3.08312 D74 -0.00280 -0.00000 0.00000 -0.00001 -0.00000 -0.00280 D75 0.00507 -0.00000 -0.00001 -0.00001 -0.00002 0.00505 D76 3.13985 -0.00000 -0.00001 -0.00001 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-0.00374 D95 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D96 -3.14065 0.00000 -0.00000 0.00000 0.00000 -3.14065 D97 3.13939 0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00093 0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D99 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D100 -3.14117 -0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D101 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D102 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D103 0.00064 0.00000 -0.00000 0.00000 0.00000 0.00064 D104 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D105 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D106 0.00041 -0.00000 -0.00000 0.00000 0.00000 0.00041 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.116397D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.187257 5.354279 7.778004 2 9 0 0.038852 7.363979 1.078481 3 9 0 2.836583 10.169287 4.825006 4 8 0 2.574516 5.935240 5.054806 5 1 0 1.624028 5.758210 5.054712 6 7 0 4.935230 6.175043 1.639215 7 7 0 4.790664 8.218647 2.630874 8 7 0 4.642716 7.222824 3.547845 9 7 0 1.779376 7.734079 8.789486 10 7 0 0.066320 9.104835 16.075190 11 6 0 4.966337 7.529671 1.513000 12 6 0 4.719431 6.021739 2.933920 13 6 0 4.286789 7.529727 4.911489 14 6 0 2.769031 7.335599 5.159770 15 6 0 1.976645 8.100129 4.051993 16 6 0 1.294226 7.382807 3.067733 17 6 0 0.698227 8.070457 2.019006 18 6 0 0.721716 9.465274 1.943887 19 6 0 1.426014 10.145952 2.911145 20 6 0 2.052722 9.487491 3.933001 21 6 0 2.380288 7.854013 6.486245 22 6 0 2.095813 7.134163 7.630160 23 6 0 1.812694 5.509357 9.421926 24 6 0 1.631160 6.848304 9.789943 25 6 0 1.296349 7.312246 11.139243 26 6 0 1.189918 6.419748 12.216185 27 6 0 0.873633 6.875027 13.484937 28 6 0 0.656966 8.244702 13.700752 29 6 0 0.762273 9.146300 12.629864 30 6 0 1.078962 8.679916 11.365842 31 6 0 0.332395 8.717679 15.005063 32 1 0 5.132492 8.029352 0.568624 33 1 0 4.615763 5.090311 3.471199 34 1 0 1.265431 6.300010 3.069581 35 1 0 0.154785 9.959367 1.156836 36 1 0 2.325230 8.931700 6.598470 37 1 0 1.731078 4.630928 10.047578 38 1 0 1.359194 5.357795 12.069516 39 1 0 0.793960 6.179962 14.313564 40 1 0 0.594793 10.204549 12.799002 41 1 0 1.162996 9.368732 10.532444 42 1 0 4.573974 8.561564 5.105716 43 1 0 4.828173 6.865005 5.589747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.316976 0.000000 3 F 5.685607 5.452843 0.000000 4 O 2.811280 4.927681 4.248369 0.000000 5 H 2.810107 4.571837 4.580464 0.966833 0.000000 6 N 6.775672 5.069764 5.523366 4.158934 4.775293 7 N 6.440131 5.071499 3.526705 4.000088 4.685758 8 N 5.235932 5.226208 3.684413 2.864656 3.678073 9 N 2.617807 7.913659 4.771271 4.220890 4.228088 10 N 9.349243 15.097437 11.635036 11.738239 11.622275 11 C 7.190681 4.949381 4.740549 4.561514 5.181972 12 C 5.506593 5.210766 4.931884 3.017665 3.761479 13 C 4.166236 5.724019 3.012948 2.344101 3.201419 14 C 3.334553 4.910357 2.854193 1.417695 1.951980 15 C 4.633272 3.624739 2.370328 2.459640 2.571842 16 C 5.205678 2.352327 3.637490 2.771832 2.587697 17 C 6.539181 1.348508 4.105032 4.158809 3.926717 18 C 7.285947 2.372904 3.642683 5.056860 4.922777 19 C 6.872113 3.608636 2.377627 4.862554 4.887369 20 C 5.646732 4.088186 1.369290 3.761542 3.917850 21 C 2.820385 5.913236 2.885899 2.401756 2.648321 22 C 1.788353 6.870836 4.198763 2.880802 2.957829 23 C 1.693171 8.729216 6.625328 4.453481 4.378365 24 C 2.566954 8.870791 6.093650 4.913770 4.859091 25 C 3.990649 10.139177 7.099620 6.367907 6.288395 26 C 4.671976 11.236768 8.449856 7.310076 7.205052 27 C 6.050402 12.444118 9.470994 8.651203 8.536923 28 C 6.765743 12.668049 9.339894 9.152213 9.048307 29 C 6.320645 11.710442 8.140337 8.424764 8.342943 30 C 5.016051 10.423211 6.934695 7.042664 6.975946 31 C 8.184336 13.995297 10.583557 10.572450 10.461178 32 H 8.234415 5.162156 5.288412 5.572645 6.131263 33 H 4.951352 5.642941 5.549258 2.718162 3.450228 34 H 4.890135 2.569241 4.530048 2.405801 2.088753 35 H 8.317310 2.599158 4.548799 6.102693 5.916235 36 H 3.769387 6.177018 2.222223 3.379913 3.598043 37 H 2.425346 9.527743 7.692257 5.228804 5.119661 38 H 4.370673 11.250375 8.821342 7.142592 7.031212 39 H 6.733244 13.309377 10.493796 9.431590 9.305548 40 H 7.160412 12.072636 8.283205 9.061947 8.989065 41 H 4.975126 9.729344 6.001386 6.617082 6.576774 42 H 4.808765 6.182246 2.383716 3.301212 4.069837 43 H 3.747693 6.598340 3.933133 2.495916 3.431880 6 7 8 9 10 6 N 0.000000 7 N 2.276094 0.000000 8 N 2.196879 1.361760 0.000000 9 N 7.969717 6.872494 5.994572 0.000000 10 N 15.514101 14.277759 13.469214 7.608877 0.000000 11 C 1.360851 1.324836 2.083142 7.946430 15.445021 12 C 1.321488 2.218855 1.351072 6.772274 14.277602 13 C 3.600475 2.435099 1.442358 4.622526 12.038336 14 C 4.293438 3.355904 2.474210 3.783259 11.383376 15 C 4.275591 3.154732 2.851625 4.755707 12.215402 16 C 4.093442 3.621402 3.386516 5.753018 13.178280 17 C 4.657148 4.140578 4.314490 6.864505 14.108351 18 C 5.354638 4.310728 4.793278 7.139882 14.151085 19 C 5.449819 3.887664 4.392863 6.363716 13.274968 20 C 4.954051 3.286614 3.461955 5.170552 12.309548 21 C 5.730651 4.561443 3.761804 2.383359 9.943182 22 C 6.698777 5.781971 4.812470 1.343157 8.906230 23 C 8.412132 7.894742 6.741648 2.313111 7.761650 24 C 8.820687 7.944343 6.940715 1.344426 6.858935 25 C 10.236465 9.242519 8.296716 2.435697 5.393507 26 C 11.223169 10.396134 9.365193 3.717148 4.833641 27 C 12.542235 11.617192 10.633567 4.858559 3.511867 28 C 12.964093 11.816529 10.954997 5.063701 2.593578 29 C 12.125853 10.819810 10.061842 4.216322 3.515158 30 C 10.758832 9.502062 8.714616 2.832455 4.835696 31 C 14.363042 13.162286 12.332124 6.457137 1.168699 32 H 2.150242 2.098940 3.125080 8.883307 16.348588 33 H 2.152874 3.243951 2.134060 6.581700 13.988367 34 H 3.940684 4.037437 3.533607 5.919291 13.358547 35 H 6.116082 5.166650 5.774697 8.114712 14.943070 36 H 6.245435 4.725318 4.194915 2.555935 9.743761 37 H 9.129701 8.788646 7.579056 3.348832 7.688912 38 H 11.056541 10.442578 9.320876 4.072086 5.635358 39 H 13.333764 12.514597 11.480470 5.822522 3.491084 40 H 12.633969 11.177656 10.529021 4.856200 3.496006 41 H 10.174424 8.770262 8.093083 2.467775 5.656357 42 H 4.224052 2.507866 2.055215 4.697305 11.871961 43 H 4.011759 3.254026 2.081295 4.504308 11.731863 11 12 13 14 15 11 C 0.000000 12 C 2.086585 0.000000 13 C 3.465763 2.524280 0.000000 14 C 4.262012 3.238008 1.550135 0.000000 15 C 3.963605 3.618379 2.529992 1.561907 0.000000 16 C 3.990384 3.688149 3.518019 2.560058 1.396070 17 C 4.331888 4.604823 4.640757 3.833098 2.401722 18 C 4.684980 5.368410 5.026207 4.366798 2.807593 19 C 4.618834 5.277902 4.362344 3.841626 2.406267 20 C 4.263639 4.485637 3.127513 2.578507 1.394532 21 C 5.614803 4.631180 2.493945 1.476282 2.479735 22 C 6.768750 5.493226 3.513975 2.568390 3.708176 23 C 8.750900 7.127825 5.526942 4.734524 5.964492 24 C 8.949606 7.564766 5.596072 4.792777 5.883069 25 C 10.304399 8.983887 6.911943 6.158201 7.163287 26 C 11.404009 9.938627 8.011319 7.288715 8.372374 27 C 12.669099 11.262425 9.251069 8.550618 9.575904 28 C 12.946940 11.720489 9.536139 8.845093 9.739662 29 C 11.994679 10.928556 8.637641 7.944056 8.726343 30 C 10.654260 9.561184 7.298751 6.571062 7.391508 31 C 14.315046 13.123516 10.905443 10.236070 11.093001 32 H 1.081265 3.129817 4.452562 5.210169 4.700876 33 H 3.147685 1.080265 2.851913 3.361994 4.044906 34 H 4.199014 3.467846 3.746123 2.775275 2.170573 35 H 5.401973 6.284818 6.088845 5.453615 3.893311 36 H 5.899418 5.256329 2.942643 2.194164 2.701401 37 H 9.576463 7.840201 6.427605 5.681836 6.931284 38 H 11.365235 9.756595 8.032774 7.324203 8.496018 39 H 13.530887 12.038715 10.120313 9.435484 10.506457 40 H 12.395129 11.481655 9.110345 8.444884 9.102103 41 H 9.959815 9.032617 6.688435 5.964780 6.653392 42 H 3.758504 3.344932 1.088525 2.182597 2.840664 43 H 4.132884 2.788609 1.093154 2.155552 3.467194 16 17 18 19 20 16 C 0.000000 17 C 1.388490 0.000000 18 C 2.434639 1.397036 0.000000 19 C 2.770714 2.373450 1.376571 0.000000 20 C 2.398686 2.739711 2.393459 1.367671 0.000000 21 C 3.617705 4.778326 5.097062 4.352581 3.048705 22 C 4.638976 5.857895 6.297295 5.638138 4.382806 23 C 6.644877 7.912301 8.529982 8.002363 6.783175 24 C 6.751839 7.921584 8.320831 7.631149 6.437918 25 C 8.071819 9.171225 9.461518 8.703350 7.565297 26 C 9.199594 10.341617 10.724484 10.026170 8.875055 27 C 10.438049 11.529414 11.829129 11.081929 9.972697 28 C 10.686910 11.683118 11.820231 10.982796 9.944929 29 C 9.737927 10.665452 10.690814 9.792515 8.798698 30 C 8.401634 9.374420 9.461377 8.587876 7.539729 31 C 12.050180 13.007321 13.088346 12.226971 11.231326 32 H 4.625565 4.665619 4.838199 4.868817 4.788548 33 H 4.055975 5.131980 6.052817 6.003971 5.110541 34 H 1.083182 2.135394 3.403191 3.852552 3.394901 35 H 3.404191 2.146310 1.088571 2.174497 3.395869 36 H 3.991007 4.935622 4.951879 3.984892 2.736400 37 H 7.515445 8.795175 9.489970 9.024258 7.815222 38 H 9.226971 10.431116 10.945599 10.334732 9.150860 39 H 11.321035 12.439426 12.798728 12.088992 10.967238 40 H 10.156231 10.989694 10.881001 9.922907 9.013640 41 H 7.725479 8.624393 8.600428 7.665340 6.660207 42 H 4.037275 4.978993 5.064953 4.151635 2.930753 43 H 4.372351 5.591043 6.075911 5.432698 4.162375 21 22 23 24 25 21 C 0.000000 22 C 1.381178 0.000000 23 C 3.799711 2.435278 0.000000 24 C 3.533704 2.227618 1.400418 0.000000 25 C 4.808205 3.603405 2.542872 1.465589 0.000000 26 C 6.025471 4.728917 3.004088 2.502999 1.402741 27 C 7.225657 5.986593 4.388046 3.771941 2.423247 28 C 7.427758 6.336850 5.208279 4.265373 2.799931 29 C 6.483212 5.551943 4.962017 3.755117 2.423003 30 C 5.117230 4.168773 3.790728 2.478545 1.403256 31 C 8.803979 7.746377 6.607271 5.690240 4.224809 32 H 6.528675 7.738738 9.785315 9.934129 11.268018 33 H 4.661104 5.274886 6.591202 7.205894 8.646063 34 H 3.915536 4.710013 6.424712 6.752604 8.132960 35 H 6.147193 7.324840 9.532207 9.294565 10.390326 36 H 1.084913 2.085223 4.466210 3.873987 4.929488 37 H 4.846942 3.499018 1.081544 2.234527 2.927488 38 H 6.200537 4.837973 2.690421 2.737159 2.165464 39 H 8.160013 6.875552 5.041394 4.648735 3.407459 40 H 6.968782 6.196553 5.910394 4.625244 3.407698 41 H 4.488641 3.779775 4.068185 2.668903 2.148284 42 H 2.686773 3.814653 5.964085 5.791149 6.979046 43 H 2.788187 3.420749 5.061275 5.278525 6.593233 26 27 28 29 30 26 C 0.000000 27 C 1.384575 0.000000 28 C 2.412143 1.403400 0.000000 29 C 2.790716 2.429451 1.403841 0.000000 30 C 2.417386 2.791120 2.412322 1.384037 0.000000 31 C 3.713984 2.449304 1.424879 2.451546 3.715200 32 H 12.401628 13.649230 13.875500 12.877108 11.551375 33 H 9.485704 10.838066 11.413413 10.732268 9.365875 34 H 9.147699 10.438572 10.824688 9.987670 8.632884 35 H 11.658027 12.728392 12.670520 11.517834 10.330291 36 H 6.257600 7.332153 7.327857 6.234309 4.934007 37 H 2.862793 4.193641 5.249643 5.291065 4.307828 38 H 1.085316 2.131004 3.389438 3.875962 3.407371 39 H 2.147855 1.084475 2.158115 3.411013 3.875573 40 H 3.875380 3.410862 2.158244 1.084688 2.147760 41 H 3.395911 3.875501 3.399660 2.146911 1.084473 42 H 8.160758 9.313876 9.450820 8.454809 7.170656 43 H 7.572637 8.830205 9.224475 8.443880 7.121360 31 32 33 34 35 31 C 0.000000 32 H 15.229100 0.000000 33 H 12.827121 4.162921 0.000000 34 H 12.213575 4.919306 3.584605 0.000000 35 H 13.904917 5.371082 6.997450 4.275865 0.000000 36 H 8.642222 6.712227 5.457346 4.527916 5.947967 37 H 6.575294 10.628710 7.195915 7.189931 10.484381 38 H 4.578272 12.395383 9.198252 9.049608 11.904271 39 H 2.670434 14.531568 11.547744 11.254504 13.703720 40 H 2.673264 13.225141 11.372403 10.505086 11.653058 41 H 4.595442 10.808725 8.949171 8.069812 9.448140 42 H 10.770907 4.602216 3.837054 4.495212 6.089067 43 H 10.596820 5.163331 2.771804 4.400408 7.146071 36 37 38 39 40 36 H 0.000000 37 H 5.544908 0.000000 38 H 6.605935 2.180566 0.000000 39 H 8.333039 4.634256 2.455850 0.000000 40 H 6.562101 6.318760 4.960594 4.304750 0.000000 41 H 4.125280 4.796310 4.299849 4.959971 2.481680 42 H 2.724365 6.924880 8.312248 10.234501 8.815892 43 H 3.399040 5.869869 7.502861 9.635827 9.002635 41 42 43 41 H 0.000000 42 H 6.460315 0.000000 43 H 6.643224 1.782474 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): 0.3453446 0.0570129 0.0542851 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 2809.6030959154 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14576.chk" B after Tr= -0.000041 0.000018 -0.000008 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= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3044. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2886 546. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3044. Iteration 1 A^-1*A deviation from orthogonality is 3.65D-15 for 2834 2591. Error on total polarization charges = 0.00790 SCF Done: E(RM06L) = -1754.61121754 A.U. after 6 cycles NFock= 6 Conv=0.40D-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 -0.000000541 0.000000267 0.000001534 2 9 0.000002184 -0.000001999 -0.000000586 3 9 0.000000134 -0.000000776 -0.000000774 4 8 0.000001390 -0.000001775 0.000000248 5 1 -0.000000083 -0.000000516 0.000000525 6 7 0.000002526 -0.000001727 0.000000802 7 7 0.000000986 -0.000001032 0.000000210 8 7 0.000002166 -0.000001789 0.000000657 9 7 -0.000000409 0.000000362 -0.000000566 10 7 -0.000003189 0.000002659 -0.000001267 11 6 0.000001510 -0.000000962 0.000001727 12 6 0.000000590 -0.000000134 0.000001321 13 6 -0.000000231 -0.000000995 0.000001239 14 6 -0.000000177 0.000002296 -0.000000465 15 6 0.000002360 -0.000002839 0.000001316 16 6 0.000001423 0.000000003 -0.000000455 17 6 0.000001210 -0.000001425 -0.000000794 18 6 0.000001599 -0.000002460 -0.000000784 19 6 0.000001147 -0.000000922 -0.000001017 20 6 0.000000943 -0.000000592 -0.000000752 21 6 0.000000175 -0.000001118 -0.000000910 22 6 0.000000130 0.000000378 0.000000947 23 6 -0.000000070 0.000001094 -0.000001015 24 6 -0.000001326 0.000001178 0.000001373 25 6 -0.000001284 0.000001641 -0.000000412 26 6 -0.000001468 0.000001854 -0.000000722 27 6 -0.000002268 0.000002897 0.000000009 28 6 -0.000002170 0.000001523 -0.000001351 29 6 -0.000002058 0.000001549 -0.000000500 30 6 -0.000001375 0.000000101 -0.000001024 31 6 -0.000002658 0.000002602 -0.000000303 32 1 0.000002163 -0.000001662 0.000000332 33 1 0.000001097 -0.000001234 0.000002105 34 1 0.000001020 -0.000001841 0.000000134 35 1 0.000001344 -0.000001824 -0.000001694 36 1 -0.000000346 0.000000443 -0.000000127 37 1 -0.000000881 0.000000482 0.000001000 38 1 -0.000001441 0.000001058 0.000000381 39 1 -0.000002327 0.000001938 0.000000303 40 1 -0.000002217 0.000002043 -0.000001213 41 1 -0.000001314 0.000001438 -0.000001192 42 1 0.000000744 0.000000140 0.000000433 43 1 0.000000992 -0.000000325 0.000001328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003189 RMS 0.000001363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001595 RMS 0.000000274 Search for a local minimum. Step number 19 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -4.26D-10 DEPred=-4.12D-10 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.94D-04 DXMaxT set to 3.43D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00172 0.00508 0.00634 0.00973 0.01127 Eigenvalues --- 0.01257 0.01538 0.01567 0.01675 0.01797 Eigenvalues --- 0.01809 0.01829 0.01990 0.02041 0.02047 Eigenvalues --- 0.02079 0.02119 0.02127 0.02143 0.02169 Eigenvalues --- 0.02173 0.02193 0.02205 0.02212 0.02225 Eigenvalues --- 0.02253 0.02281 0.02324 0.02416 0.02462 Eigenvalues --- 0.02469 0.02558 0.03591 0.04488 0.05128 Eigenvalues --- 0.05528 0.06196 0.06923 0.07015 0.07494 Eigenvalues --- 0.08375 0.08414 0.09304 0.12731 0.13920 Eigenvalues --- 0.15637 0.15772 0.15858 0.15986 0.16000 Eigenvalues --- 0.16005 0.16008 0.16016 0.16035 0.16179 Eigenvalues --- 0.16438 0.17516 0.20173 0.21918 0.22108 Eigenvalues --- 0.22823 0.22963 0.23392 0.23651 0.23777 Eigenvalues --- 0.23997 0.24326 0.24695 0.24929 0.24974 Eigenvalues --- 0.25001 0.25028 0.25587 0.26028 0.26132 Eigenvalues --- 0.26360 0.29451 0.32296 0.33219 0.34123 Eigenvalues --- 0.34250 0.34665 0.34851 0.35015 0.35064 Eigenvalues --- 0.35141 0.35183 0.35288 0.35467 0.35615 Eigenvalues --- 0.35830 0.36199 0.36967 0.38375 0.39562 Eigenvalues --- 0.40197 0.41330 0.41464 0.41927 0.42298 Eigenvalues --- 0.43511 0.44458 0.44695 0.45179 0.45726 Eigenvalues --- 0.46115 0.46247 0.46654 0.46875 0.49003 Eigenvalues --- 0.49366 0.50885 0.51198 0.51513 0.52164 Eigenvalues --- 0.53117 0.54218 0.54770 0.55563 0.56165 Eigenvalues --- 0.59027 0.65449 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=-5.97407669D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72304874D-03 Quartic linear search produced a step of 0.14665. Iteration 1 RMS(Cart)= 0.00003232 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 3.37950 -0.00000 -0.00000 0.00000 0.00000 3.37950 R2 3.19963 -0.00000 -0.00000 -0.00000 -0.00000 3.19963 R3 2.54831 -0.00000 -0.00000 -0.00000 -0.00000 2.54831 R4 2.58758 -0.00000 0.00000 0.00000 0.00000 2.58758 R5 1.82705 0.00000 -0.00000 0.00000 0.00000 1.82705 R6 2.67906 0.00000 0.00000 0.00000 0.00001 2.67906 R7 2.57164 0.00000 0.00000 0.00000 0.00000 2.57164 R8 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R9 2.57335 0.00000 0.00000 0.00000 0.00000 2.57335 R10 2.50358 -0.00000 -0.00000 -0.00000 -0.00000 2.50358 R11 2.55316 -0.00000 -0.00000 -0.00000 -0.00000 2.55315 R12 2.72566 0.00000 0.00000 0.00000 0.00000 2.72566 R13 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R14 2.54060 0.00000 0.00000 -0.00000 -0.00000 2.54060 R15 2.20852 -0.00000 0.00000 -0.00000 0.00000 2.20852 R16 2.04329 0.00000 0.00000 0.00000 0.00000 2.04330 R17 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R18 2.92933 -0.00000 -0.00000 0.00000 -0.00000 2.92933 R19 2.05701 0.00000 0.00000 0.00000 0.00000 2.05702 R20 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R21 2.95158 -0.00000 -0.00000 -0.00001 -0.00001 2.95157 R22 2.78977 -0.00000 -0.00000 -0.00000 -0.00000 2.78977 R23 2.63819 0.00000 0.00000 -0.00000 0.00000 2.63819 R24 2.63528 0.00000 0.00000 0.00000 0.00000 2.63529 R25 2.62387 -0.00000 0.00000 0.00000 0.00000 2.62387 R26 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R27 2.64002 -0.00000 -0.00000 -0.00000 -0.00000 2.64001 R28 2.60134 0.00000 0.00000 0.00000 0.00000 2.60134 R29 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R30 2.58452 0.00000 -0.00000 -0.00000 -0.00000 2.58452 R31 2.61005 0.00000 -0.00000 0.00000 0.00000 2.61005 R32 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 R33 2.64641 0.00000 0.00000 0.00000 0.00000 2.64641 R34 2.04382 0.00000 0.00000 0.00000 0.00000 2.04382 R35 2.76956 -0.00000 -0.00000 -0.00000 -0.00000 2.76956 R36 2.65080 -0.00000 -0.00000 -0.00000 -0.00000 2.65079 R37 2.65177 -0.00000 -0.00000 -0.00000 -0.00000 2.65177 R38 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R39 2.05095 0.00000 0.00000 0.00000 0.00000 2.05095 R40 2.65204 -0.00000 -0.00000 -0.00000 -0.00000 2.65204 R41 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R42 2.65287 -0.00000 0.00000 -0.00000 0.00000 2.65287 R43 2.69263 0.00000 0.00000 0.00000 0.00000 2.69263 R44 2.61545 0.00000 0.00000 0.00000 0.00000 2.61545 R45 2.04976 0.00000 -0.00000 0.00000 0.00000 2.04976 R46 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.54859 0.00000 0.00000 -0.00000 -0.00000 1.54859 A2 1.89205 -0.00000 -0.00000 -0.00000 -0.00000 1.89205 A3 1.78245 -0.00000 0.00000 -0.00000 -0.00000 1.78245 A4 1.77449 0.00000 0.00000 -0.00000 -0.00000 1.77449 A5 1.91553 0.00000 0.00000 -0.00000 0.00000 1.91553 A6 2.10347 -0.00000 -0.00000 -0.00000 -0.00000 2.10346 A7 2.25592 -0.00000 0.00000 0.00000 0.00000 2.25592 A8 1.95412 0.00000 0.00000 -0.00000 -0.00000 1.95412 A9 2.02237 0.00000 -0.00000 0.00000 0.00000 2.02237 A10 2.14663 -0.00000 -0.00000 -0.00000 -0.00000 2.14663 A11 2.11415 0.00000 0.00000 0.00000 0.00000 2.11415 A12 1.92979 0.00000 -0.00000 0.00000 0.00000 1.92979 A13 2.21802 0.00000 0.00000 0.00000 0.00000 2.21802 A14 2.13537 -0.00000 -0.00000 -0.00000 -0.00000 2.13537 A15 1.94593 0.00000 -0.00000 -0.00000 -0.00000 1.94592 A16 1.88104 -0.00000 -0.00000 -0.00000 -0.00000 1.88103 A17 1.91240 -0.00000 0.00000 0.00000 0.00000 1.91240 A18 1.92671 0.00000 0.00000 -0.00000 0.00000 1.92672 A19 1.88533 0.00000 0.00000 0.00000 0.00000 1.88534 A20 1.91244 -0.00000 -0.00000 -0.00000 -0.00000 1.91244 A21 1.81954 0.00000 -0.00000 -0.00000 -0.00000 1.81954 A22 1.94054 -0.00000 0.00000 -0.00000 -0.00000 1.94054 A23 1.95764 0.00000 -0.00000 -0.00000 -0.00000 1.95763 A24 1.89845 0.00000 0.00000 0.00000 0.00000 1.89846 A25 1.93667 -0.00000 0.00000 -0.00000 -0.00000 1.93667 A26 1.90900 0.00000 -0.00000 0.00000 0.00000 1.90901 A27 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A28 2.11742 0.00000 0.00000 0.00000 0.00000 2.11743 A29 2.06881 -0.00000 -0.00000 -0.00000 -0.00000 2.06881 A30 2.08043 0.00000 0.00000 0.00000 0.00000 2.08043 A31 2.12401 -0.00000 0.00000 -0.00000 -0.00000 2.12401 A32 2.07710 -0.00000 -0.00000 -0.00000 -0.00000 2.07710 A33 2.06828 -0.00000 -0.00000 -0.00000 -0.00000 2.06828 A34 2.08723 0.00000 0.00000 0.00000 0.00000 2.08723 A35 2.12687 0.00000 -0.00000 -0.00000 -0.00000 2.12687 A36 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 A37 2.07521 -0.00000 -0.00000 -0.00000 -0.00000 2.07520 A38 2.15322 0.00000 0.00000 0.00000 0.00000 2.15322 A39 2.11926 -0.00000 -0.00000 -0.00000 -0.00000 2.11925 A40 2.06122 -0.00000 -0.00000 -0.00000 -0.00000 2.06122 A41 2.10519 -0.00000 -0.00000 -0.00000 -0.00000 2.10519 A42 2.11499 0.00000 0.00000 0.00000 0.00000 2.11499 A43 2.23367 0.00000 -0.00000 0.00000 0.00000 2.23368 A44 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 A45 2.00599 -0.00000 -0.00000 -0.00000 -0.00000 2.00599 A46 1.96624 0.00000 0.00000 0.00000 0.00000 1.96625 A47 2.18543 -0.00000 -0.00000 -0.00000 -0.00000 2.18542 A48 2.13011 0.00000 0.00000 -0.00000 0.00000 2.13011 A49 1.95131 0.00000 0.00000 0.00000 0.00000 1.95131 A50 2.09897 -0.00000 -0.00000 -0.00000 -0.00000 2.09897 A51 2.23286 -0.00000 -0.00000 -0.00000 -0.00000 2.23286 A52 2.00433 -0.00000 -0.00000 -0.00000 -0.00000 2.00433 A53 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18244 0.00000 0.00000 0.00000 0.00000 2.18244 A55 2.12087 -0.00000 -0.00000 -0.00000 -0.00000 2.12087 A56 2.08586 -0.00000 -0.00000 0.00000 0.00000 2.08586 A57 2.07646 0.00000 0.00000 0.00000 0.00000 2.07646 A58 2.10788 -0.00000 -0.00000 -0.00000 -0.00000 2.10788 A59 2.10246 0.00000 0.00000 0.00000 0.00000 2.10246 A60 2.07283 0.00000 -0.00000 0.00000 0.00000 2.07283 A61 2.09105 0.00000 -0.00000 0.00000 0.00000 2.09105 A62 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A63 2.09056 -0.00000 0.00000 0.00000 0.00000 2.09056 A64 2.09199 -0.00000 0.00000 0.00000 0.00000 2.09199 A65 2.09428 -0.00000 -0.00000 -0.00000 -0.00000 2.09428 A66 2.09692 0.00000 -0.00000 0.00000 0.00000 2.09692 A67 2.09143 -0.00000 -0.00000 -0.00000 -0.00000 2.09143 A68 2.08984 -0.00000 -0.00000 -0.00000 -0.00000 2.08984 A69 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A70 2.10756 0.00000 0.00000 -0.00000 -0.00000 2.10756 A71 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A72 2.10081 -0.00000 -0.00000 -0.00000 -0.00000 2.10081 A73 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 A74 3.14170 -0.00000 -0.00000 -0.00000 -0.00000 3.14170 D1 -0.01420 -0.00000 -0.00000 0.00000 -0.00000 -0.01420 D2 3.07111 0.00000 -0.00000 0.00000 0.00000 3.07111 D3 0.00502 0.00000 0.00000 -0.00000 -0.00000 0.00502 D4 3.13695 -0.00000 -0.00000 -0.00001 -0.00001 3.13694 D5 -2.98057 -0.00000 0.00001 -0.00000 0.00000 -2.98057 D6 -0.93790 -0.00000 0.00001 -0.00000 0.00000 -0.93790 D7 1.20586 0.00000 0.00001 -0.00000 0.00001 1.20586 D8 0.00371 0.00000 0.00000 0.00000 0.00001 0.00371 D9 3.13525 0.00000 -0.00000 0.00000 0.00000 3.13525 D10 -0.01251 -0.00000 -0.00000 -0.00001 -0.00001 -0.01252 D11 3.13290 -0.00000 -0.00000 -0.00000 -0.00000 3.13290 D12 -0.01378 -0.00000 0.00000 -0.00001 -0.00001 -0.01379 D13 -3.02983 -0.00000 0.00000 -0.00001 -0.00001 -3.02983 D14 0.00625 0.00000 -0.00000 0.00001 0.00000 0.00625 D15 -3.12550 0.00000 0.00000 0.00001 0.00001 -3.12549 D16 0.01750 0.00000 0.00000 0.00002 0.00002 0.01752 D17 -3.12770 0.00000 -0.00000 0.00001 0.00001 -3.12769 D18 3.01934 0.00000 0.00000 0.00001 0.00001 3.01935 D19 -0.12586 0.00000 -0.00000 0.00000 0.00000 -0.12586 D20 1.72074 -0.00000 -0.00000 0.00001 0.00001 1.72075 D21 -0.39633 -0.00000 -0.00000 0.00001 0.00001 -0.39632 D22 -2.47623 0.00000 -0.00000 0.00001 0.00001 -2.47622 D23 -1.26807 0.00000 -0.00000 0.00001 0.00001 -1.26805 D24 2.89805 0.00000 -0.00000 0.00002 0.00001 2.89806 D25 0.81814 0.00000 -0.00000 0.00002 0.00002 0.81816 D26 0.01964 0.00000 0.00000 -0.00000 0.00000 0.01964 D27 -3.06771 -0.00000 -0.00000 -0.00000 -0.00000 -3.06771 D28 -0.01612 0.00000 0.00000 -0.00000 -0.00000 -0.01613 D29 3.13191 0.00000 0.00000 0.00000 0.00000 3.13191 D30 1.18839 -0.00000 0.00000 -0.00000 -0.00000 1.18839 D31 -0.88322 0.00000 0.00000 -0.00000 -0.00000 -0.88322 D32 -2.98399 -0.00000 0.00000 -0.00001 -0.00001 -2.98399 D33 -3.00452 -0.00000 0.00000 -0.00001 -0.00001 -3.00452 D34 1.20705 0.00000 0.00000 -0.00001 -0.00001 1.20705 D35 -0.89371 -0.00000 -0.00000 -0.00001 -0.00001 -0.89372 D36 -0.91378 -0.00000 0.00000 -0.00001 -0.00000 -0.91379 D37 -2.98540 0.00000 0.00000 -0.00001 -0.00000 -2.98540 D38 1.19702 -0.00000 -0.00000 -0.00001 -0.00001 1.19701 D39 -0.08806 0.00000 -0.00000 0.00000 -0.00000 -0.08806 D40 -3.10487 -0.00000 -0.00000 -0.00000 -0.00000 -3.10488 D41 1.90585 0.00000 -0.00000 0.00000 -0.00000 1.90585 D42 -1.11096 -0.00000 -0.00000 -0.00000 -0.00000 -1.11097 D43 -2.25956 -0.00000 -0.00000 0.00000 0.00000 -2.25956 D44 1.00681 -0.00000 -0.00000 -0.00000 -0.00000 1.00681 D45 0.21017 0.00000 -0.00000 0.00002 0.00002 0.21019 D46 -2.95416 0.00000 -0.00000 0.00001 0.00001 -2.95415 D47 -1.81704 0.00000 -0.00000 0.00003 0.00002 -1.81702 D48 1.30181 0.00000 -0.00000 0.00002 0.00001 1.30182 D49 2.37165 0.00000 -0.00001 0.00002 0.00002 2.37167 D50 -0.79268 -0.00000 -0.00001 0.00002 0.00001 -0.79267 D51 -3.03783 -0.00000 -0.00000 -0.00000 -0.00000 -3.03783 D52 0.04157 0.00000 -0.00000 0.00000 0.00000 0.04157 D53 -0.01755 0.00000 -0.00000 0.00000 -0.00000 -0.01755 D54 3.06184 0.00000 -0.00000 0.00001 0.00001 3.06185 D55 -0.00927 -0.00000 0.00000 -0.00000 0.00000 -0.00927 D56 3.06848 0.00000 0.00000 0.00000 0.00001 3.06849 D57 -3.02758 -0.00000 0.00000 -0.00000 -0.00000 -3.02758 D58 0.05017 0.00000 0.00000 0.00000 0.00000 0.05017 D59 -3.13776 -0.00000 -0.00000 -0.00000 -0.00000 -3.13776 D60 -0.03939 -0.00000 -0.00000 -0.00000 -0.00000 -0.03940 D61 0.06434 -0.00000 -0.00000 -0.00001 -0.00001 0.06433 D62 -3.12048 -0.00000 -0.00000 -0.00001 -0.00001 -3.12049 D63 -3.12205 0.00000 0.00000 0.00000 0.00001 -3.12205 D64 0.06308 0.00000 0.00000 0.00000 0.00001 0.06308 D65 0.06323 0.00000 0.00000 0.00000 0.00000 0.06323 D66 -3.03483 0.00000 0.00000 0.00000 0.00000 -3.03483 D67 -0.03026 0.00000 -0.00000 -0.00000 -0.00000 -0.03026 D68 3.06569 -0.00000 -0.00000 -0.00000 -0.00000 3.06569 D69 3.05014 0.00000 -0.00000 0.00000 0.00000 3.05014 D70 -0.02601 -0.00000 -0.00000 -0.00000 -0.00000 -0.02601 D71 0.03615 -0.00000 -0.00000 -0.00001 -0.00002 0.03613 D72 3.11646 -0.00000 -0.00000 -0.00001 -0.00001 3.11645 D73 -3.08312 -0.00000 -0.00000 -0.00001 -0.00001 -3.08312 D74 -0.00280 -0.00000 -0.00000 -0.00000 -0.00001 -0.00281 D75 0.00505 -0.00000 -0.00000 0.00000 0.00000 0.00505 D76 3.13984 -0.00000 -0.00000 0.00000 -0.00000 3.13984 D77 -3.12595 0.00000 0.00000 0.00001 0.00001 -3.12595 D78 0.00883 0.00000 0.00000 0.00000 0.00001 0.00884 D79 -3.09429 0.00000 0.00001 0.00003 0.00004 -3.09425 D80 0.04485 0.00000 0.00001 0.00003 0.00004 0.04489 D81 0.05444 0.00000 0.00001 0.00004 0.00004 0.05448 D82 -3.08960 0.00000 0.00001 0.00004 0.00004 -3.08956 D83 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D84 0.00424 -0.00000 0.00000 0.00000 0.00000 0.00424 D85 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D86 -3.13492 -0.00000 0.00000 0.00000 0.00000 -3.13492 D87 -3.14083 0.00000 -0.00000 0.00000 0.00000 -3.14083 D88 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D89 -0.00162 0.00000 -0.00000 0.00000 0.00000 -0.00162 D90 3.14012 0.00000 -0.00000 -0.00000 -0.00000 3.14012 D91 -0.00068 -0.00000 -0.00000 -0.00000 -0.00000 -0.00068 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13597 0.00000 -0.00000 -0.00000 -0.00000 3.13596 D94 -0.00374 0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D95 -0.00033 0.00000 -0.00000 0.00000 0.00000 -0.00033 D96 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D97 3.13939 0.00000 -0.00000 -0.00000 -0.00000 3.13939 D98 -0.00093 0.00000 -0.00000 0.00000 0.00000 -0.00093 D99 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D100 -3.14117 -0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D101 3.14067 -0.00000 -0.00000 -0.00000 -0.00000 3.14067 D102 -0.00085 -0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D103 0.00064 -0.00000 0.00000 0.00000 0.00000 0.00064 D104 -3.14111 0.00000 -0.00000 0.00000 0.00000 -3.14111 D105 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D106 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-5.851924D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.187238 5.354281 7.777998 2 9 0 0.038870 7.363998 1.078455 3 9 0 2.836582 10.169286 4.825007 4 8 0 2.574491 5.935242 5.054801 5 1 0 1.624002 5.758221 5.054696 6 7 0 4.935245 6.175025 1.639235 7 7 0 4.790682 8.218632 2.630889 8 7 0 4.642713 7.222811 3.547860 9 7 0 1.779365 7.734082 8.789484 10 7 0 0.066345 9.104827 16.075198 11 6 0 4.966368 7.529654 1.513020 12 6 0 4.719414 6.021725 2.933935 13 6 0 4.286775 7.529721 4.911500 14 6 0 2.769013 7.335603 5.159766 15 6 0 1.976643 8.100133 4.051985 16 6 0 1.294228 7.382819 3.067717 17 6 0 0.698238 8.070473 2.018988 18 6 0 0.721729 9.465290 1.943874 19 6 0 1.426025 10.145964 2.911138 20 6 0 2.052724 9.487496 3.932995 21 6 0 2.380263 7.854016 6.486239 22 6 0 2.095796 7.134166 7.630156 23 6 0 1.812685 5.509359 9.421921 24 6 0 1.631155 6.848306 9.789941 25 6 0 1.296351 7.312246 11.139243 26 6 0 1.189972 6.419753 12.216192 27 6 0 0.873693 6.875030 13.484947 28 6 0 0.656980 8.244699 13.700755 29 6 0 0.762234 9.146292 12.629859 30 6 0 1.078918 8.679910 11.365835 31 6 0 0.332416 8.717673 15.005069 32 1 0 5.132547 8.029332 0.568646 33 1 0 4.615721 5.090300 3.471216 34 1 0 1.265423 6.300022 3.069563 35 1 0 0.154801 9.959386 1.156822 36 1 0 2.325199 8.931703 6.598464 37 1 0 1.731064 4.630930 10.047571 38 1 0 1.359287 5.357804 12.069529 39 1 0 0.794061 6.179968 14.313582 40 1 0 0.594718 10.204537 12.798993 41 1 0 1.162912 9.368723 10.532429 42 1 0 4.573964 8.561558 5.105723 43 1 0 4.828151 6.865001 5.589766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.316989 0.000000 3 F 5.685602 5.452842 0.000000 4 O 2.811278 4.927681 4.248367 0.000000 5 H 2.810121 4.571833 4.580459 0.966833 0.000000 6 N 6.775660 5.069775 5.523373 4.158936 4.775294 7 N 6.440121 5.071505 3.526715 4.000090 4.685758 8 N 5.235917 5.226209 3.684418 2.864654 3.678069 9 N 2.617807 7.913675 4.771268 4.220889 4.228098 10 N 9.349241 15.097468 11.635037 11.738238 11.622287 11 C 7.190672 4.949396 4.740560 4.561517 5.181974 12 C 5.506573 5.210757 4.931884 3.017656 3.761467 13 C 4.166222 5.724018 3.012947 2.344102 3.201418 14 C 3.334552 4.910355 2.854188 1.417698 1.951980 15 C 4.633274 3.624739 2.370328 2.459637 2.571836 16 C 5.205688 2.352326 3.637489 2.771832 2.587693 17 C 6.539192 1.348508 4.105031 4.158810 3.926713 18 C 7.285954 2.372904 3.642684 5.056860 4.922771 19 C 6.872118 3.608637 2.377627 4.862555 4.887364 20 C 5.646734 4.088183 1.369291 3.761541 3.917845 21 C 2.820385 5.913236 2.885896 2.401756 2.648321 22 C 1.788353 6.870848 4.198759 2.880802 2.957838 23 C 1.693169 8.729234 6.625322 4.453478 4.378378 24 C 2.566954 8.870812 6.093647 4.913769 4.859104 25 C 3.990648 10.139201 7.099617 6.367905 6.288407 26 C 4.671973 11.236806 8.449848 7.310073 7.205070 27 C 6.050400 12.444158 9.470988 8.651201 8.536941 28 C 6.765741 12.668076 9.339893 9.152211 9.048318 29 C 6.320644 11.710455 8.140341 8.424763 8.342948 30 C 5.016050 10.423220 6.934699 7.042662 6.975949 31 C 8.184334 13.995328 10.583557 10.572448 10.461190 32 H 8.234409 5.162181 5.288428 5.572652 6.131270 33 H 4.951322 5.642922 5.549251 2.718141 3.450205 34 H 4.890147 2.569239 4.530048 2.405804 2.088751 35 H 8.317317 2.599157 4.548801 6.102693 5.916228 36 H 3.769387 6.177014 2.222222 3.379914 3.598040 37 H 2.425344 9.527761 7.692252 5.228801 5.119673 38 H 4.370670 11.250423 8.821329 7.142588 7.031237 39 H 6.733242 13.309426 10.493788 9.431587 9.305570 40 H 7.160411 12.072640 8.283214 9.061947 8.989065 41 H 4.975126 9.729338 6.001395 6.617081 6.576770 42 H 4.808757 6.182241 2.383713 3.301215 4.069838 43 H 3.747672 6.598343 3.933129 2.495921 3.431885 6 7 8 9 10 6 N 0.000000 7 N 2.276094 0.000000 8 N 2.196879 1.361760 0.000000 9 N 7.969711 6.872489 5.994562 0.000000 10 N 15.514089 14.277750 13.469199 7.608877 0.000000 11 C 1.360852 1.324835 2.083142 7.946428 15.445014 12 C 1.321488 2.218855 1.351071 6.772260 14.277583 13 C 3.600476 2.435099 1.442359 4.622513 12.038320 14 C 4.293441 3.355905 2.474209 3.783258 11.383376 15 C 4.275596 3.154738 2.851625 4.755714 12.215413 16 C 4.093450 3.621408 3.386516 5.753030 13.178300 17 C 4.657163 4.140589 4.314495 6.864519 14.108375 18 C 5.354658 4.310745 4.793287 7.139892 14.151106 19 C 5.449836 3.887682 4.392872 6.363723 13.274983 20 C 4.954061 3.286626 3.461960 5.170558 12.309559 21 C 5.730653 4.561446 3.761804 2.383359 9.943183 22 C 6.698772 5.781967 4.812461 1.343157 8.906229 23 C 8.412116 7.894729 6.741629 2.313110 7.761649 24 C 8.820676 7.944334 6.940700 1.344426 6.858934 25 C 10.236453 9.242509 8.296700 2.435696 5.393507 26 C 11.223145 10.396110 9.365164 3.717146 4.833642 27 C 12.542213 11.617170 10.633539 4.858558 3.511867 28 C 12.964080 11.816519 10.954981 5.063701 2.593579 29 C 12.125851 10.819813 10.061839 4.216323 3.515159 30 C 10.758831 9.502065 8.714614 2.832455 4.835697 31 C 14.363030 13.162276 12.332109 6.457137 1.168699 32 H 2.150242 2.098941 3.125081 8.883309 16.348586 33 H 2.152876 3.243951 2.134058 6.581677 13.988339 34 H 3.940692 4.037444 3.533609 5.919304 13.358566 35 H 6.116106 5.166671 5.774708 8.114722 14.943093 36 H 6.245443 4.725329 4.194922 2.555934 9.743761 37 H 9.129684 8.788632 7.579036 3.348831 7.688910 38 H 11.056508 10.442545 9.320836 4.072083 5.635359 39 H 13.333735 12.514569 11.480436 5.822521 3.491084 40 H 12.633975 11.177668 10.529027 4.856202 3.496007 41 H 10.174434 8.770278 8.093094 2.467777 5.656358 42 H 4.224050 2.507861 2.055214 4.697297 11.871949 43 H 4.011762 3.254025 2.081297 4.504285 11.731833 11 12 13 14 15 11 C 0.000000 12 C 2.086585 0.000000 13 C 3.465763 2.524280 0.000000 14 C 4.262016 3.238002 1.550134 0.000000 15 C 3.963615 3.618371 2.529989 1.561902 0.000000 16 C 3.990396 3.688139 3.518018 2.560057 1.396070 17 C 4.331908 4.604819 4.640758 3.833097 2.401724 18 C 4.685006 5.368412 5.026210 4.366795 2.807596 19 C 4.618857 5.277905 4.362346 3.841624 2.406270 20 C 4.263654 4.485635 3.127513 2.578503 1.394533 21 C 5.614807 4.631175 2.493944 1.476282 2.479733 22 C 6.768748 5.493213 3.513964 2.568390 3.708180 23 C 8.750887 7.127801 5.526923 4.734522 5.964496 24 C 8.949599 7.564748 5.596055 4.792777 5.883076 25 C 10.304391 8.983868 6.911925 6.158200 7.163295 26 C 11.403988 9.938595 8.011288 7.288711 8.372384 27 C 12.669079 11.262396 9.251040 8.550615 9.575916 28 C 12.946931 11.720470 9.536122 8.845092 9.739671 29 C 11.994682 10.928547 8.637636 7.944058 8.726349 30 C 10.654263 9.561176 7.298748 6.571064 7.391513 31 C 14.315038 13.123497 10.905427 10.236070 11.093012 32 H 1.081265 3.129817 4.452563 5.210176 4.700892 33 H 3.147687 1.080266 2.851911 3.361981 4.044888 34 H 4.199026 3.467837 3.746126 2.775277 2.170573 35 H 5.402004 6.284822 6.088849 5.453613 3.893314 36 H 5.899429 5.256331 2.942649 2.194165 2.701399 37 H 9.576449 7.840176 6.427587 5.681834 6.931287 38 H 11.365204 9.756553 8.032732 7.324196 8.496030 39 H 13.530860 12.038679 10.120278 9.435480 10.506470 40 H 12.395141 11.481655 9.110350 8.444888 9.102109 41 H 9.959830 9.032620 6.688445 5.964785 6.653394 42 H 3.758500 3.344932 1.088526 2.182598 2.840661 43 H 4.132884 2.788616 1.093154 2.155554 3.467192 16 17 18 19 20 16 C 0.000000 17 C 1.388490 0.000000 18 C 2.434638 1.397036 0.000000 19 C 2.770714 2.373451 1.376572 0.000000 20 C 2.398684 2.739710 2.393458 1.367671 0.000000 21 C 3.617705 4.778326 5.097060 4.352579 3.048704 22 C 4.638985 5.857905 6.297301 5.638142 4.382809 23 C 6.644890 7.912314 8.529992 8.002369 6.783178 24 C 6.751853 7.921600 8.320844 7.631157 6.437924 25 C 8.071835 9.171243 9.461533 8.703360 7.565304 26 C 9.199617 10.341647 10.724508 10.026186 8.875063 27 C 10.438074 11.529445 11.829155 11.081946 9.972707 28 C 10.686928 11.683140 11.820250 10.982809 9.944938 29 C 9.737937 10.665462 10.690823 9.792523 8.798707 30 C 8.401641 9.374427 9.461383 8.587881 7.539735 31 C 12.050199 13.007345 13.088366 12.226985 11.231337 32 H 4.625584 4.665649 4.838237 4.868851 4.788569 33 H 4.055955 5.131966 6.052808 6.003964 5.110530 34 H 1.083182 2.135394 3.403190 3.852553 3.394900 35 H 3.404190 2.146309 1.088571 2.174499 3.395869 36 H 3.991005 4.935618 4.951873 3.984886 2.736398 37 H 7.515457 8.795189 9.489980 9.024264 7.815225 38 H 9.227001 10.431153 10.945630 10.334750 9.150869 39 H 11.321064 12.439463 12.798760 12.089012 10.967249 40 H 10.156236 10.989697 10.881003 9.922911 9.013648 41 H 7.725477 8.624388 8.600422 7.665339 6.660211 42 H 4.037271 4.978991 5.064952 4.151634 2.930751 43 H 4.372354 5.591047 6.075915 5.432700 4.162375 21 22 23 24 25 21 C 0.000000 22 C 1.381178 0.000000 23 C 3.799709 2.435276 0.000000 24 C 3.533704 2.227618 1.400418 0.000000 25 C 4.808204 3.603404 2.542872 1.465588 0.000000 26 C 6.025468 4.728914 3.004087 2.502997 1.402740 27 C 7.225655 5.986591 4.388046 3.771940 2.423247 28 C 7.427758 6.336849 5.208278 4.265372 2.799930 29 C 6.483214 5.551943 4.962016 3.755116 2.423003 30 C 5.117232 4.168773 3.790727 2.478544 1.403256 31 C 8.803980 7.746377 6.607270 5.690239 4.224809 32 H 6.528683 7.738740 9.785306 9.934126 11.268014 33 H 4.661090 5.274864 6.591169 7.205867 8.646034 34 H 3.915538 4.710024 6.424725 6.752619 8.132976 35 H 6.147190 7.324846 9.532218 9.294578 10.390342 36 H 1.084913 2.085223 4.466208 3.873986 4.929487 37 H 4.846941 3.499017 1.081545 2.234528 2.927487 38 H 6.200532 4.837969 2.690422 2.737157 2.165465 39 H 8.160010 6.875550 5.041394 4.648733 3.407459 40 H 6.968786 6.196555 5.910394 4.625243 3.407698 41 H 4.488646 3.779777 4.068184 2.668902 2.148284 42 H 2.686776 3.814647 5.964071 5.791137 6.979033 43 H 2.788184 3.420731 5.061245 5.278497 6.593203 26 27 28 29 30 26 C 0.000000 27 C 1.384576 0.000000 28 C 2.412144 1.403400 0.000000 29 C 2.790717 2.429451 1.403841 0.000000 30 C 2.417386 2.791119 2.412322 1.384037 0.000000 31 C 3.713984 2.449303 1.424879 2.451547 3.715201 32 H 12.401612 13.649216 13.875496 12.877115 11.551383 33 H 9.485663 10.838028 11.413385 10.732250 9.365858 34 H 9.147724 10.438597 10.824704 9.987679 8.632890 35 H 11.658055 12.728422 12.670540 11.517841 10.330295 36 H 6.257596 7.332150 7.327856 6.234311 4.934008 37 H 2.862793 4.193641 5.249642 5.291063 4.307825 38 H 1.085317 2.131005 3.389439 3.875963 3.407372 39 H 2.147856 1.084476 2.158115 3.411014 3.875573 40 H 3.875381 3.410862 2.158244 1.084689 2.147761 41 H 3.395911 3.875502 3.399660 2.146912 1.084473 42 H 8.160730 9.313849 9.450807 8.454811 7.170660 43 H 7.572589 8.830159 9.224445 8.443866 7.121349 31 32 33 34 35 31 C 0.000000 32 H 15.229097 0.000000 33 H 12.827093 4.162923 0.000000 34 H 12.213593 4.919324 3.584585 0.000000 35 H 13.904940 5.371128 6.997443 4.275863 0.000000 36 H 8.642222 6.712241 5.457339 4.527915 5.947960 37 H 6.575293 10.628699 7.195882 7.189944 10.484392 38 H 4.578273 12.395357 9.198202 9.049640 11.904306 39 H 2.670434 14.531547 11.547699 11.254535 13.703757 40 H 2.673264 13.225158 11.372392 10.505089 11.653058 41 H 4.595443 10.808744 8.949164 8.069809 9.448131 42 H 10.770895 4.602211 3.837054 4.495213 6.089067 43 H 10.596790 5.163330 2.771812 4.400415 7.146076 36 37 38 39 40 36 H 0.000000 37 H 5.544907 0.000000 38 H 6.605929 2.180568 0.000000 39 H 8.333035 4.634257 2.455851 0.000000 40 H 6.562105 6.318758 4.960595 4.304750 0.000000 41 H 4.125286 4.796308 4.299850 4.959972 2.481680 42 H 2.724377 6.924867 8.312207 10.234466 8.815905 43 H 3.399044 5.869842 7.502798 9.635772 9.002633 41 42 43 41 H 0.000000 42 H 6.460336 0.000000 43 H 6.643231 1.782474 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): 0.3453447 0.0570129 0.0542850 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 2809.6030207373 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14576.chk" B after Tr= -0.000041 0.000022 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3017. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2001 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3017. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2843 1367. Error on total polarization charges = 0.00790 SCF Done: E(RM06L) = -1754.61121754 A.U. after 5 cycles NFock= 5 Conv=0.65D-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 -0.000000366 0.000000418 0.000000862 2 9 0.000001745 -0.000002171 -0.000000782 3 9 0.000000019 -0.000000731 -0.000001052 4 8 0.000001325 -0.000000803 0.000000377 5 1 0.000000165 -0.000000631 0.000000578 6 7 0.000000993 -0.000001540 0.000000845 7 7 0.000002071 -0.000001137 0.000000682 8 7 0.000000548 -0.000001041 0.000000551 9 7 -0.000000635 0.000000406 -0.000000356 10 7 -0.000003056 0.000002626 -0.000001359 11 6 0.000001775 -0.000001355 0.000001371 12 6 0.000002584 -0.000000661 0.000001672 13 6 0.000000134 -0.000000621 0.000000943 14 6 -0.000000092 0.000000365 0.000000098 15 6 0.000001361 -0.000001310 -0.000000048 16 6 0.000001249 -0.000001124 -0.000000197 17 6 0.000001788 -0.000001376 -0.000000385 18 6 0.000001456 -0.000002040 -0.000000993 19 6 0.000000919 -0.000001014 -0.000001217 20 6 0.000001357 -0.000000778 -0.000000030 21 6 0.000000266 -0.000000427 -0.000000015 22 6 0.000000122 0.000000267 0.000000224 23 6 -0.000000387 0.000000794 0.000000060 24 6 -0.000001074 0.000000954 0.000000466 25 6 -0.000001330 0.000001395 -0.000000320 26 6 -0.000001688 0.000001788 0.000000135 27 6 -0.000002080 0.000002206 -0.000000411 28 6 -0.000002187 0.000001858 -0.000001029 29 6 -0.000001976 0.000001459 -0.000000828 30 6 -0.000001474 0.000001045 -0.000000679 31 6 -0.000002843 0.000002562 -0.000000478 32 1 0.000002030 -0.000001731 0.000000593 33 1 0.000001305 -0.000001077 0.000001710 34 1 0.000001279 -0.000001501 0.000000028 35 1 0.000001638 -0.000001780 -0.000001558 36 1 -0.000000193 -0.000000022 -0.000000268 37 1 -0.000000758 0.000000781 0.000000947 38 1 -0.000001473 0.000001329 0.000000389 39 1 -0.000002306 0.000002064 0.000000166 40 1 -0.000002172 0.000001908 -0.000001285 41 1 -0.000001323 0.000001186 -0.000000975 42 1 0.000000529 -0.000000224 0.000000498 43 1 0.000000758 -0.000000320 0.000001070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003056 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000625 RMS 0.000000145 Search for a local minimum. Step number 20 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 20 DE= -6.09D-11 DEPred=-5.85D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.09D-04 DXMaxT set to 3.43D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00181 0.00453 0.00616 0.00964 0.01130 Eigenvalues --- 0.01257 0.01534 0.01563 0.01664 0.01799 Eigenvalues --- 0.01807 0.01829 0.01997 0.02041 0.02047 Eigenvalues --- 0.02074 0.02119 0.02127 0.02128 0.02169 Eigenvalues --- 0.02173 0.02193 0.02206 0.02212 0.02225 Eigenvalues --- 0.02263 0.02278 0.02324 0.02436 0.02464 Eigenvalues --- 0.02472 0.02564 0.03556 0.04549 0.05158 Eigenvalues --- 0.05530 0.06247 0.06893 0.07045 0.07492 Eigenvalues --- 0.08389 0.08416 0.09275 0.12748 0.13885 Eigenvalues --- 0.15599 0.15801 0.15862 0.15985 0.16001 Eigenvalues --- 0.16005 0.16007 0.16012 0.16041 0.16171 Eigenvalues --- 0.16353 0.17542 0.20288 0.21649 0.22085 Eigenvalues --- 0.22851 0.22961 0.23396 0.23659 0.23781 Eigenvalues --- 0.23994 0.24354 0.24761 0.24913 0.24970 Eigenvalues --- 0.24998 0.25064 0.25509 0.26049 0.26147 Eigenvalues --- 0.26290 0.29726 0.32196 0.33237 0.34122 Eigenvalues --- 0.34197 0.34672 0.34854 0.35019 0.35062 Eigenvalues --- 0.35141 0.35190 0.35289 0.35461 0.35610 Eigenvalues --- 0.35821 0.36204 0.36757 0.38005 0.39643 Eigenvalues --- 0.40149 0.41373 0.41477 0.41819 0.42300 Eigenvalues --- 0.43447 0.44313 0.44667 0.45143 0.45293 Eigenvalues --- 0.46220 0.46380 0.46654 0.46860 0.49013 Eigenvalues --- 0.49190 0.50929 0.51198 0.51666 0.52174 Eigenvalues --- 0.53161 0.54322 0.54800 0.54989 0.56017 Eigenvalues --- 0.58927 0.65409 1.22530 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.67440150D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80756003D-03 Quartic linear search produced a step of -0.08957. Iteration 1 RMS(Cart)= 0.00001673 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 3.37950 -0.00000 -0.00000 0.00000 0.00000 3.37950 R2 3.19963 -0.00000 0.00000 -0.00000 -0.00000 3.19962 R3 2.54831 0.00000 0.00000 0.00000 0.00000 2.54831 R4 2.58758 -0.00000 -0.00000 -0.00000 -0.00000 2.58758 R5 1.82705 0.00000 -0.00000 0.00000 0.00000 1.82705 R6 2.67906 0.00000 -0.00000 0.00000 0.00000 2.67906 R7 2.57164 0.00000 -0.00000 0.00000 0.00000 2.57164 R8 2.49725 0.00000 -0.00000 0.00000 0.00000 2.49725 R9 2.57335 0.00000 -0.00000 0.00000 0.00000 2.57335 R10 2.50358 -0.00000 0.00000 -0.00000 -0.00000 2.50358 R11 2.55315 -0.00000 0.00000 -0.00000 -0.00000 2.55315 R12 2.72566 0.00000 -0.00000 0.00000 0.00000 2.72566 R13 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R14 2.54060 0.00000 0.00000 0.00000 0.00000 2.54060 R15 2.20852 -0.00000 -0.00000 -0.00000 -0.00000 2.20852 R16 2.04330 0.00000 -0.00000 0.00000 0.00000 2.04330 R17 2.04141 0.00000 -0.00000 0.00000 0.00000 2.04141 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.05702 0.00000 -0.00000 0.00000 0.00000 2.05702 R20 2.06576 0.00000 -0.00000 0.00000 0.00000 2.06576 R21 2.95157 -0.00000 0.00000 -0.00000 -0.00000 2.95156 R22 2.78977 0.00000 0.00000 -0.00000 -0.00000 2.78977 R23 2.63819 0.00000 -0.00000 0.00000 0.00000 2.63819 R24 2.63529 0.00000 -0.00000 0.00000 0.00000 2.63529 R25 2.62387 -0.00000 -0.00000 0.00000 0.00000 2.62387 R26 2.04692 0.00000 -0.00000 0.00000 0.00000 2.04692 R27 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R28 2.60134 0.00000 -0.00000 0.00000 0.00000 2.60134 R29 2.05710 0.00000 -0.00000 0.00000 0.00000 2.05710 R30 2.58452 0.00000 0.00000 0.00000 0.00000 2.58452 R31 2.61005 -0.00000 -0.00000 -0.00000 -0.00000 2.61005 R32 2.05019 0.00000 -0.00000 0.00000 0.00000 2.05019 R33 2.64641 0.00000 -0.00000 0.00000 0.00000 2.64641 R34 2.04382 0.00000 -0.00000 0.00000 0.00000 2.04382 R35 2.76956 -0.00000 0.00000 -0.00000 -0.00000 2.76956 R36 2.65079 0.00000 0.00000 -0.00000 -0.00000 2.65079 R37 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R38 2.61647 -0.00000 -0.00000 0.00000 0.00000 2.61647 R39 2.05095 0.00000 -0.00000 0.00000 0.00000 2.05095 R40 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R41 2.04936 0.00000 -0.00000 0.00000 0.00000 2.04936 R42 2.65287 -0.00000 -0.00000 -0.00000 -0.00000 2.65287 R43 2.69263 0.00000 -0.00000 0.00000 0.00000 2.69263 R44 2.61545 0.00000 -0.00000 0.00000 0.00000 2.61545 R45 2.04976 0.00000 -0.00000 0.00000 0.00000 2.04976 R46 2.04936 0.00000 -0.00000 0.00000 0.00000 2.04936 A1 1.54859 0.00000 0.00000 -0.00000 -0.00000 1.54859 A2 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A3 1.78245 -0.00000 0.00000 -0.00000 -0.00000 1.78245 A4 1.77449 -0.00000 0.00000 0.00000 0.00000 1.77449 A5 1.91553 0.00000 -0.00000 0.00000 0.00000 1.91553 A6 2.10346 0.00000 0.00000 -0.00000 -0.00000 2.10346 A7 2.25592 -0.00000 -0.00000 0.00000 0.00000 2.25592 A8 1.95412 0.00000 0.00000 0.00000 0.00000 1.95412 A9 2.02237 0.00000 -0.00000 0.00000 0.00000 2.02237 A10 2.14663 -0.00000 0.00000 -0.00000 -0.00000 2.14662 A11 2.11415 0.00000 -0.00000 0.00000 0.00000 2.11415 A12 1.92979 0.00000 -0.00000 0.00000 0.00000 1.92979 A13 2.21802 -0.00000 -0.00000 0.00000 0.00000 2.21802 A14 2.13537 -0.00000 0.00000 -0.00000 -0.00000 2.13536 A15 1.94592 0.00000 0.00000 0.00000 0.00000 1.94593 A16 1.88103 -0.00000 0.00000 -0.00000 -0.00000 1.88103 A17 1.91240 -0.00000 -0.00000 0.00000 -0.00000 1.91240 A18 1.92672 -0.00000 -0.00000 -0.00000 -0.00000 1.92671 A19 1.88534 0.00000 -0.00000 0.00000 0.00000 1.88534 A20 1.91244 0.00000 0.00000 -0.00000 -0.00000 1.91244 A21 1.81954 0.00000 0.00000 -0.00000 -0.00000 1.81953 A22 1.94054 -0.00000 0.00000 -0.00000 -0.00000 1.94054 A23 1.95763 -0.00000 0.00000 -0.00000 -0.00000 1.95763 A24 1.89846 0.00000 -0.00000 0.00000 -0.00000 1.89846 A25 1.93667 -0.00000 0.00000 -0.00000 -0.00000 1.93667 A26 1.90901 0.00000 -0.00000 0.00000 0.00000 1.90901 A27 2.09038 -0.00000 -0.00000 0.00000 -0.00000 2.09038 A28 2.11743 0.00000 -0.00000 0.00000 0.00000 2.11743 A29 2.06881 -0.00000 0.00000 -0.00000 -0.00000 2.06881 A30 2.08043 0.00000 -0.00000 0.00000 0.00000 2.08043 A31 2.12401 0.00000 0.00000 -0.00000 -0.00000 2.12401 A32 2.07710 -0.00000 0.00000 0.00000 0.00000 2.07710 A33 2.06828 -0.00000 0.00000 -0.00000 -0.00000 2.06828 A34 2.08723 -0.00000 -0.00000 0.00000 -0.00000 2.08723 A35 2.12687 0.00000 0.00000 0.00000 0.00000 2.12687 A36 2.05388 -0.00000 -0.00000 -0.00000 -0.00000 2.05388 A37 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A38 2.15322 -0.00000 -0.00000 0.00000 0.00000 2.15323 A39 2.11925 -0.00000 0.00000 -0.00000 0.00000 2.11925 A40 2.06122 0.00000 0.00000 0.00000 0.00000 2.06122 A41 2.10519 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A42 2.11499 -0.00000 -0.00000 0.00000 0.00000 2.11499 A43 2.23368 0.00000 -0.00000 -0.00000 -0.00000 2.23367 A44 2.04332 0.00000 -0.00000 0.00000 0.00000 2.04332 A45 2.00599 -0.00000 0.00000 -0.00000 -0.00000 2.00599 A46 1.96625 -0.00000 -0.00000 -0.00000 -0.00000 1.96624 A47 2.18542 0.00000 0.00000 -0.00000 -0.00000 2.18542 A48 2.13011 0.00000 -0.00000 0.00000 0.00000 2.13011 A49 1.95131 0.00000 -0.00000 0.00000 0.00000 1.95131 A50 2.09897 0.00000 0.00000 -0.00000 -0.00000 2.09897 A51 2.23286 -0.00000 0.00000 -0.00000 -0.00000 2.23286 A52 2.00433 -0.00000 0.00000 -0.00000 -0.00000 2.00433 A53 2.09639 0.00000 -0.00000 0.00000 0.00000 2.09639 A54 2.18244 0.00000 -0.00000 0.00000 0.00000 2.18244 A55 2.12087 -0.00000 0.00000 -0.00000 -0.00000 2.12087 A56 2.08586 0.00000 -0.00000 0.00000 0.00000 2.08586 A57 2.07646 -0.00000 -0.00000 0.00000 -0.00000 2.07646 A58 2.10788 0.00000 0.00000 -0.00000 -0.00000 2.10788 A59 2.10246 -0.00000 -0.00000 0.00000 0.00000 2.10246 A60 2.07283 0.00000 -0.00000 -0.00000 -0.00000 2.07283 A61 2.09105 0.00000 -0.00000 0.00000 0.00000 2.09105 A62 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A63 2.09056 -0.00000 -0.00000 0.00000 0.00000 2.09056 A64 2.09199 -0.00000 -0.00000 0.00000 0.00000 2.09199 A65 2.09428 0.00000 0.00000 -0.00000 -0.00000 2.09428 A66 2.09692 -0.00000 -0.00000 0.00000 0.00000 2.09692 A67 2.09143 0.00000 0.00000 -0.00000 -0.00000 2.09143 A68 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A69 2.10192 0.00000 -0.00000 0.00000 0.00000 2.10192 A70 2.10756 -0.00000 0.00000 0.00000 0.00000 2.10756 A71 2.07482 0.00000 -0.00000 0.00000 0.00000 2.07482 A72 2.10081 -0.00000 0.00000 -0.00000 -0.00000 2.10081 A73 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 A74 3.14170 0.00000 0.00000 -0.00000 0.00000 3.14170 D1 -0.01420 -0.00000 0.00000 -0.00001 -0.00001 -0.01421 D2 3.07111 -0.00000 -0.00000 -0.00000 -0.00000 3.07111 D3 0.00502 0.00000 0.00000 0.00001 0.00001 0.00503 D4 3.13694 0.00000 0.00000 0.00000 0.00000 3.13694 D5 -2.98057 -0.00000 -0.00000 -0.00002 -0.00002 -2.98058 D6 -0.93790 -0.00000 -0.00000 -0.00002 -0.00002 -0.93791 D7 1.20586 0.00000 -0.00000 -0.00001 -0.00002 1.20585 D8 0.00371 -0.00000 -0.00000 -0.00000 -0.00000 0.00371 D9 3.13525 -0.00000 -0.00000 -0.00000 -0.00001 3.13525 D10 -0.01252 0.00000 0.00000 0.00001 0.00001 -0.01251 D11 3.13290 -0.00000 0.00000 -0.00000 -0.00000 3.13290 D12 -0.01379 0.00000 0.00000 0.00002 0.00002 -0.01377 D13 -3.02983 0.00000 0.00000 0.00001 0.00001 -3.02982 D14 0.00625 -0.00000 -0.00000 -0.00001 -0.00001 0.00624 D15 -3.12549 -0.00000 -0.00000 -0.00001 -0.00001 -3.12550 D16 0.01752 -0.00000 -0.00000 -0.00002 -0.00002 0.01750 D17 -3.12769 -0.00000 -0.00000 -0.00000 -0.00000 -3.12769 D18 3.01935 -0.00000 -0.00000 -0.00001 -0.00001 3.01934 D19 -0.12586 0.00000 -0.00000 0.00000 0.00000 -0.12585 D20 1.72075 0.00000 -0.00000 0.00001 0.00001 1.72076 D21 -0.39632 0.00000 -0.00000 0.00002 0.00001 -0.39631 D22 -2.47622 0.00000 -0.00000 0.00002 0.00002 -2.47620 D23 -1.26805 -0.00000 -0.00000 0.00001 0.00001 -1.26805 D24 2.89806 -0.00000 -0.00000 0.00001 0.00001 2.89807 D25 0.81816 0.00000 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-0.00000 -2.25956 D44 1.00681 -0.00000 0.00000 -0.00000 -0.00000 1.00681 D45 0.21019 0.00000 -0.00000 0.00002 0.00002 0.21021 D46 -2.95415 0.00000 -0.00000 0.00002 0.00001 -2.95413 D47 -1.81702 0.00000 -0.00000 0.00002 0.00002 -1.81700 D48 1.30182 0.00000 -0.00000 0.00002 0.00002 1.30184 D49 2.37167 0.00000 -0.00000 0.00002 0.00002 2.37169 D50 -0.79267 0.00000 -0.00000 0.00002 0.00002 -0.79266 D51 -3.03783 -0.00000 0.00000 -0.00000 -0.00000 -3.03783 D52 0.04157 -0.00000 -0.00000 0.00000 0.00000 0.04157 D53 -0.01755 0.00000 0.00000 0.00000 0.00000 -0.01755 D54 3.06185 0.00000 -0.00000 0.00000 0.00000 3.06185 D55 -0.00927 -0.00000 -0.00000 -0.00000 -0.00000 -0.00927 D56 3.06849 -0.00000 -0.00000 0.00000 -0.00000 3.06848 D57 -3.02758 -0.00000 0.00000 -0.00001 -0.00001 -3.02759 D58 0.05017 -0.00000 -0.00000 -0.00000 -0.00000 0.05017 D59 -3.13776 0.00000 0.00000 0.00000 0.00000 -3.13776 D60 -0.03940 -0.00000 0.00000 0.00000 0.00000 -0.03940 D61 0.06433 0.00000 0.00000 -0.00000 -0.00000 0.06433 D62 -3.12049 -0.00000 0.00000 -0.00000 -0.00000 -3.12049 D63 -3.12205 -0.00000 -0.00000 -0.00000 -0.00000 -3.12205 D64 0.06308 -0.00000 -0.00000 -0.00000 -0.00000 0.06308 D65 0.06323 -0.00000 -0.00000 -0.00000 -0.00000 0.06323 D66 -3.03483 -0.00000 -0.00000 -0.00000 -0.00000 -3.03483 D67 -0.03026 0.00000 0.00000 0.00000 0.00000 -0.03026 D68 3.06569 0.00000 0.00000 0.00000 0.00000 3.06569 D69 3.05014 0.00000 -0.00000 0.00000 0.00000 3.05015 D70 -0.02601 -0.00000 0.00000 0.00000 0.00000 -0.02601 D71 0.03613 -0.00000 0.00000 -0.00001 -0.00001 0.03612 D72 3.11645 -0.00000 0.00000 -0.00001 -0.00001 3.11644 D73 -3.08312 -0.00000 0.00000 -0.00001 -0.00001 -3.08313 D74 -0.00281 -0.00000 0.00000 -0.00000 -0.00000 -0.00281 D75 0.00505 -0.00000 -0.00000 -0.00000 -0.00000 0.00505 D76 3.13984 -0.00000 0.00000 -0.00000 -0.00000 3.13983 D77 -3.12595 -0.00000 -0.00000 -0.00000 -0.00000 -3.12595 D78 0.00884 -0.00000 -0.00000 0.00000 0.00000 0.00884 D79 -3.09425 -0.00000 -0.00000 -0.00000 -0.00001 -3.09426 D80 0.04489 -0.00000 -0.00000 -0.00000 -0.00001 0.04489 D81 0.05448 -0.00000 -0.00000 -0.00001 -0.00001 0.05447 D82 -3.08956 -0.00000 -0.00000 -0.00001 -0.00001 -3.08957 D83 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D84 0.00424 -0.00000 -0.00000 -0.00000 -0.00000 0.00424 D85 0.00165 0.00000 0.00000 -0.00000 -0.00000 0.00165 D86 -3.13492 -0.00000 -0.00000 -0.00000 -0.00000 -3.13492 D87 -3.14083 -0.00000 -0.00000 0.00000 0.00000 -3.14083 D88 0.00091 -0.00000 -0.00000 0.00000 0.00000 0.00091 D89 -0.00162 -0.00000 -0.00000 0.00000 0.00000 -0.00162 D90 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D91 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D92 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D93 3.13596 0.00000 0.00000 0.00000 0.00000 3.13597 D94 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D95 -0.00033 0.00000 -0.00000 0.00000 0.00000 -0.00033 D96 -3.14065 0.00000 -0.00000 0.00000 0.00000 -3.14064 D97 3.13939 -0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00093 0.00000 -0.00000 0.00000 0.00000 -0.00093 D99 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 D100 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D101 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D102 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D103 0.00064 -0.00000 -0.00000 -0.00000 -0.00000 0.00064 D104 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D105 -3.14103 0.00000 -0.00000 0.00000 -0.00000 -3.14103 D106 0.00041 0.00000 -0.00000 0.00000 0.00000 0.00041 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.894627D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.187238 5.354282 7.777999 2 9 0 0.038891 7.363996 1.078428 3 9 0 2.836565 10.169288 4.825006 4 8 0 2.574470 5.935242 5.054799 5 1 0 1.623980 5.758223 5.054702 6 7 0 4.935235 6.175034 1.639241 7 7 0 4.790706 8.218635 2.630911 8 7 0 4.642709 7.222810 3.547873 9 7 0 1.779349 7.734081 8.789483 10 7 0 0.066363 9.104825 16.075206 11 6 0 4.966381 7.529663 1.513036 12 6 0 4.719405 6.021727 2.933941 13 6 0 4.286760 7.529716 4.911511 14 6 0 2.768995 7.335603 5.159764 15 6 0 1.976638 8.100133 4.051975 16 6 0 1.294230 7.382819 3.067702 17 6 0 0.698251 8.070472 2.018965 18 6 0 0.721745 9.465288 1.943849 19 6 0 1.426032 10.145963 2.911120 20 6 0 2.052720 9.487496 3.932984 21 6 0 2.380237 7.854016 6.486235 22 6 0 2.095782 7.134166 7.630155 23 6 0 1.812698 5.509360 9.421925 24 6 0 1.631154 6.848306 9.789943 25 6 0 1.296354 7.312246 11.139246 26 6 0 1.189981 6.419752 12.216195 27 6 0 0.873705 6.875029 13.484951 28 6 0 0.656990 8.244697 13.700760 29 6 0 0.762238 9.146291 12.629863 30 6 0 1.078918 8.679909 11.365838 31 6 0 0.332430 8.717671 15.005076 32 1 0 5.132570 8.029345 0.568666 33 1 0 4.615695 5.090301 3.471215 34 1 0 1.265422 6.300021 3.069551 35 1 0 0.154827 9.959384 1.156790 36 1 0 2.325161 8.931703 6.598458 37 1 0 1.731092 4.630931 10.047578 38 1 0 1.359297 5.357804 12.069532 39 1 0 0.794078 6.179967 14.313587 40 1 0 0.594719 10.204535 12.798997 41 1 0 1.162907 9.368722 10.532432 42 1 0 4.573951 8.561551 5.105738 43 1 0 4.828129 6.864992 5.589780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317008 0.000000 3 F 5.685603 5.452842 0.000000 4 O 2.811278 4.927679 4.248370 0.000000 5 H 2.810120 4.571845 4.580461 0.966833 0.000000 6 N 6.775653 5.069746 5.523367 4.158935 4.775302 7 N 6.440115 5.071524 3.526722 4.000102 4.685782 8 N 5.235905 5.226206 3.684421 2.864659 3.678080 9 N 2.617807 7.913692 4.771270 4.220888 4.228090 10 N 9.349241 15.097502 11.635038 11.738238 11.622281 11 C 7.190666 4.949392 4.740557 4.561524 5.181992 12 C 5.506565 5.210741 4.931884 3.017659 3.761478 13 C 4.166204 5.724017 3.012954 2.344102 3.201420 14 C 3.334551 4.910354 2.854190 1.417698 1.951980 15 C 4.633283 3.624740 2.370328 2.459636 2.571842 16 C 5.205702 2.352327 3.637489 2.771831 2.587705 17 C 6.539208 1.348508 4.105031 4.158808 3.926725 18 C 7.285970 2.372904 3.642684 5.056859 4.922781 19 C 6.872129 3.608637 2.377627 4.862555 4.887371 20 C 5.646742 4.088184 1.369291 3.761542 3.917850 21 C 2.820386 5.913239 2.885897 2.401755 2.648313 22 C 1.788353 6.870862 4.198760 2.880801 2.957832 23 C 1.693168 8.729261 6.625322 4.453477 4.378376 24 C 2.566954 8.870836 6.093648 4.913769 4.859099 25 C 3.990648 10.139228 7.099618 6.367905 6.288402 26 C 4.671973 11.236835 8.449849 7.310072 7.205065 27 C 6.050400 12.444188 9.470988 8.651201 8.536936 28 C 6.765741 12.668107 9.339894 9.152211 9.048312 29 C 6.320644 11.710485 8.140341 8.424762 8.342942 30 C 5.016050 10.423247 6.934700 7.042662 6.975943 31 C 8.184334 13.995360 10.583558 10.572448 10.461184 32 H 8.234405 5.162181 5.288423 5.572659 6.131290 33 H 4.951311 5.642894 5.549250 2.718136 3.450204 34 H 4.890159 2.569239 4.530049 2.405801 2.088764 35 H 8.317336 2.599157 4.548801 6.102693 5.916239 36 H 3.769387 6.177011 2.222225 3.379914 3.598029 37 H 2.425344 9.527792 7.692251 5.228800 5.119674 38 H 4.370670 11.250451 8.821330 7.142588 7.031233 39 H 6.733242 13.309457 10.493789 9.431587 9.305565 40 H 7.160411 12.072669 8.283215 9.061947 8.989059 41 H 4.975126 9.729364 6.001396 6.617081 6.576764 42 H 4.808737 6.182243 2.383724 3.301215 4.069838 43 H 3.747646 6.598340 3.933139 2.495920 3.431882 6 7 8 9 10 6 N 0.000000 7 N 2.276094 0.000000 8 N 2.196880 1.361760 0.000000 9 N 7.969705 6.872486 5.994556 0.000000 10 N 15.514079 14.277738 13.469187 7.608878 0.000000 11 C 1.360852 1.324835 2.083142 7.946422 15.445002 12 C 1.321488 2.218855 1.351071 6.772256 14.277575 13 C 3.600476 2.435099 1.442359 4.622503 12.038306 14 C 4.293436 3.355914 2.474211 3.783258 11.383375 15 C 4.275580 3.154750 2.851623 4.755723 12.215426 16 C 4.093428 3.621425 3.386514 5.753043 13.178320 17 C 4.657135 4.140606 4.314491 6.864535 14.108404 18 C 5.354629 4.310759 4.793283 7.139910 14.151138 19 C 5.449813 3.887691 4.392868 6.363738 13.275008 20 C 4.954044 3.286635 3.461958 5.170568 12.309574 21 C 5.730649 4.561450 3.761804 2.383359 9.943184 22 C 6.698766 5.781966 4.812455 1.343156 8.906230 23 C 8.412105 7.894718 6.741614 2.313110 7.761650 24 C 8.820668 7.944326 6.940689 1.344426 6.858934 25 C 10.236444 9.242500 8.296688 2.435696 5.393507 26 C 11.223135 10.396099 9.365151 3.717146 4.833642 27 C 12.542203 11.617158 10.633526 4.858558 3.511867 28 C 12.964071 11.816508 10.954969 5.063701 2.593579 29 C 12.125842 10.819804 10.061828 4.216323 3.515159 30 C 10.758822 9.502057 8.714604 2.832455 4.835697 31 C 14.363020 13.162265 12.332097 6.457137 1.168699 32 H 2.150242 2.098941 3.125081 8.883304 16.348574 33 H 2.152877 3.243951 2.134057 6.581672 13.988331 34 H 3.940676 4.037463 3.533609 5.919313 13.358583 35 H 6.116074 5.166683 5.774703 8.114742 14.943133 36 H 6.245442 4.725337 4.194927 2.555934 9.743761 37 H 9.129672 8.788618 7.579018 3.348831 7.688911 38 H 11.056499 10.442533 9.320822 4.072083 5.635359 39 H 13.333725 12.514556 11.480421 5.822521 3.491084 40 H 12.633967 11.177660 10.529018 4.856202 3.496007 41 H 10.174426 8.770272 8.093086 2.467778 5.656358 42 H 4.224050 2.507857 2.055214 4.697284 11.871929 43 H 4.011766 3.254021 2.081297 4.504272 11.731813 11 12 13 14 15 11 C 0.000000 12 C 2.086585 0.000000 13 C 3.465763 2.524281 0.000000 14 C 4.262017 3.238002 1.550135 0.000000 15 C 3.963611 3.618362 2.529989 1.561900 0.000000 16 C 3.990393 3.688127 3.518017 2.560055 1.396070 17 C 4.331902 4.604803 4.640757 3.833096 2.401724 18 C 4.684995 5.368396 5.026210 4.366795 2.807597 19 C 4.618846 5.277893 4.362348 3.841624 2.406271 20 C 4.263646 4.485627 3.127515 2.578503 1.394533 21 C 5.614806 4.631175 2.493944 1.476282 2.479736 22 C 6.768744 5.493209 3.513953 2.568389 3.708188 23 C 8.750877 7.127791 5.526902 4.734520 5.964507 24 C 8.949591 7.564741 5.596040 4.792776 5.883087 25 C 10.304381 8.983860 6.911910 6.158199 7.163307 26 C 11.403978 9.938587 8.011272 7.288710 8.372395 27 C 12.669068 11.262387 9.251024 8.550614 9.575928 28 C 12.946920 11.720461 9.536107 8.845091 9.739683 29 C 11.994672 10.928540 8.637623 7.944058 8.726362 30 C 10.654254 9.561170 7.298735 6.571063 7.391525 31 C 14.315027 13.123489 10.905412 10.236070 11.093024 32 H 1.081266 3.129817 4.452563 5.210176 4.700889 33 H 3.147687 1.080266 2.851911 3.361976 4.044873 34 H 4.199030 3.467829 3.746124 2.775275 2.170573 35 H 5.401991 6.284805 6.088849 5.453613 3.893315 36 H 5.899430 5.256334 2.942657 2.194166 2.701399 37 H 9.576437 7.840163 6.427564 5.681832 6.931299 38 H 11.365194 9.756544 8.032715 7.324195 8.496041 39 H 13.530849 12.038670 10.120261 9.435479 10.506482 40 H 12.395131 11.481649 9.110338 8.444888 9.102121 41 H 9.959822 9.032615 6.688435 5.964785 6.653405 42 H 3.758498 3.344932 1.088526 2.182598 2.840662 43 H 4.132885 2.788619 1.093154 2.155556 3.467192 16 17 18 19 20 16 C 0.000000 17 C 1.388490 0.000000 18 C 2.434639 1.397036 0.000000 19 C 2.770714 2.373451 1.376572 0.000000 20 C 2.398684 2.739710 2.393459 1.367671 0.000000 21 C 3.617707 4.778329 5.097064 4.352583 3.048707 22 C 4.638997 5.857918 6.297316 5.638154 4.382818 23 C 6.644908 7.912338 8.530016 8.002386 6.783189 24 C 6.751870 7.921622 8.320867 7.631175 6.437936 25 C 8.071853 9.171267 9.461559 8.703380 7.565317 26 C 9.199636 10.341672 10.724535 10.026206 8.875075 27 C 10.438093 11.529471 11.829184 11.081967 9.972720 28 C 10.686947 11.683167 11.820279 10.982831 9.944952 29 C 9.737956 10.665488 10.690852 9.792546 8.798721 30 C 8.401659 9.374452 9.461410 8.587902 7.539749 31 C 12.050219 13.007373 13.088397 12.227009 11.231351 32 H 4.625583 4.665645 4.838226 4.868838 4.788560 33 H 4.055933 5.131941 6.052785 6.003947 5.110518 34 H 1.083182 2.135394 3.403191 3.852553 3.394900 35 H 3.404190 2.146309 1.088572 2.174499 3.395869 36 H 3.991002 4.935616 4.951873 3.984887 2.736400 37 H 7.515477 8.795215 9.490006 9.024283 7.815237 38 H 9.227019 10.431176 10.945655 10.334769 9.150881 39 H 11.321083 12.439489 12.798788 12.089034 10.967262 40 H 10.156255 10.989724 10.881033 9.922935 9.013662 41 H 7.725494 8.624411 8.600448 7.665360 6.660225 42 H 4.037273 4.978993 5.064956 4.151639 2.930756 43 H 4.372352 5.591045 6.075915 5.432702 4.162378 21 22 23 24 25 21 C 0.000000 22 C 1.381178 0.000000 23 C 3.799709 2.435276 0.000000 24 C 3.533705 2.227618 1.400419 0.000000 25 C 4.808204 3.603404 2.542872 1.465588 0.000000 26 C 6.025468 4.728914 3.004087 2.502996 1.402740 27 C 7.225655 5.986591 4.388046 3.771940 2.423247 28 C 7.427758 6.336849 5.208279 4.265371 2.799930 29 C 6.483214 5.551943 4.962016 3.755116 2.423003 30 C 5.117231 4.168773 3.790727 2.478544 1.403256 31 C 8.803980 7.746377 6.607271 5.690239 4.224809 32 H 6.528682 7.738736 9.785298 9.934119 11.268005 33 H 4.661088 5.274858 6.591157 7.205859 8.646026 34 H 3.915539 4.710032 6.424742 6.752633 8.132990 35 H 6.147195 7.324863 9.532245 9.294605 10.390373 36 H 1.084913 2.085223 4.466208 3.873986 4.929487 37 H 4.846940 3.499017 1.081545 2.234528 2.927488 38 H 6.200533 4.837969 2.690422 2.737157 2.165465 39 H 8.160011 6.875550 5.041394 4.648733 3.407459 40 H 6.968786 6.196555 5.910394 4.625244 3.407698 41 H 4.488646 3.779777 4.068185 2.668903 2.148284 42 H 2.686774 3.814633 5.964047 5.791117 6.979013 43 H 2.788185 3.420717 5.061215 5.278475 6.593182 26 27 28 29 30 26 C 0.000000 27 C 1.384576 0.000000 28 C 2.412144 1.403400 0.000000 29 C 2.790717 2.429451 1.403841 0.000000 30 C 2.417385 2.791119 2.412322 1.384037 0.000000 31 C 3.713984 2.449303 1.424880 2.451547 3.715201 32 H 12.401602 13.649205 13.875485 12.877105 11.551374 33 H 9.485655 10.838019 11.413377 10.732243 9.365851 34 H 9.147739 10.438613 10.824720 9.987694 8.632904 35 H 11.658087 12.728456 12.670577 11.517877 10.330328 36 H 6.257596 7.332150 7.327856 6.234311 4.934008 37 H 2.862793 4.193641 5.249642 5.291064 4.307826 38 H 1.085317 2.131005 3.389439 3.875963 3.407372 39 H 2.147856 1.084476 2.158115 3.411014 3.875573 40 H 3.875381 3.410862 2.158245 1.084689 2.147761 41 H 3.395911 3.875502 3.399660 2.146912 1.084473 42 H 8.160708 9.313828 9.450787 8.454794 7.170642 43 H 7.572565 8.830136 9.224424 8.443848 7.121331 31 32 33 34 35 31 C 0.000000 32 H 15.229086 0.000000 33 H 12.827086 4.162923 0.000000 34 H 12.213610 4.919331 3.584562 0.000000 35 H 13.904978 5.371113 6.997419 4.275864 0.000000 36 H 8.642222 6.712241 5.457341 4.527911 5.947960 37 H 6.575294 10.628689 7.195867 7.189963 10.484423 38 H 4.578273 12.395347 9.198193 9.049655 11.904337 39 H 2.670434 14.531536 11.547691 11.254551 13.703793 40 H 2.673264 13.225148 11.372386 10.505104 11.653094 41 H 4.595443 10.808736 8.949158 8.069822 9.448163 42 H 10.770875 4.602208 3.837055 4.495213 6.089071 43 H 10.596770 5.163330 2.771818 4.400412 7.146076 36 37 38 39 40 36 H 0.000000 37 H 5.544906 0.000000 38 H 6.605929 2.180568 0.000000 39 H 8.333035 4.634257 2.455851 0.000000 40 H 6.562105 6.318759 4.960595 4.304750 0.000000 41 H 4.125285 4.796309 4.299850 4.959972 2.481681 42 H 2.724386 6.924839 8.312185 10.234444 8.815890 43 H 3.399055 5.869807 7.502773 9.635748 9.002618 41 42 43 41 H 0.000000 42 H 6.460321 0.000000 43 H 6.643217 1.782475 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): 0.3453456 0.0570129 0.0542850 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 2809.6028014854 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14576.chk" B after Tr= 0.000001 0.000001 -0.000002 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= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 944. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1728 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2879. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3133 469. Error on total polarization charges = 0.00790 SCF Done: E(RM06L) = -1754.61121754 A.U. after 5 cycles NFock= 5 Conv=0.54D-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 0.000000188 0.000000334 0.000000634 2 9 0.000001897 -0.000001978 -0.000000591 3 9 0.000000193 -0.000000925 -0.000001034 4 8 0.000001200 -0.000000675 0.000000450 5 1 0.000000376 -0.000000615 0.000000414 6 7 0.000002432 -0.000001372 0.000001438 7 7 0.000000174 -0.000001017 0.000000339 8 7 0.000002465 -0.000001035 0.000000984 9 7 -0.000000541 0.000000710 -0.000000190 10 7 -0.000003087 0.000002662 -0.000001252 11 6 0.000002058 -0.000001518 0.000001142 12 6 0.000000081 -0.000000847 0.000001197 13 6 0.000000510 -0.000000461 0.000000925 14 6 0.000000374 -0.000000181 -0.000000086 15 6 0.000000942 -0.000000948 -0.000000382 16 6 0.000001282 -0.000001252 -0.000000236 17 6 0.000001694 -0.000001333 -0.000000389 18 6 0.000001611 -0.000001663 -0.000000884 19 6 0.000000761 -0.000002002 -0.000001421 20 6 0.000001273 -0.000000504 0.000000047 21 6 0.000000297 -0.000000141 -0.000000026 22 6 -0.000000401 0.000000127 0.000000101 23 6 -0.000000882 0.000000641 0.000000491 24 6 -0.000000776 0.000000889 0.000000268 25 6 -0.000001333 0.000001364 -0.000000302 26 6 -0.000001702 0.000001682 0.000000213 27 6 -0.000002067 0.000002069 -0.000000318 28 6 -0.000002235 0.000001992 -0.000000842 29 6 -0.000002003 0.000001511 -0.000000832 30 6 -0.000001517 0.000001232 -0.000000677 31 6 -0.000002774 0.000002473 -0.000000751 32 1 0.000002097 -0.000001744 0.000000768 33 1 0.000001309 -0.000000992 0.000001614 34 1 0.000001354 -0.000001336 0.000000010 35 1 0.000001738 -0.000001902 -0.000001386 36 1 -0.000000060 0.000000007 -0.000000284 37 1 -0.000000793 0.000000787 0.000000943 38 1 -0.000001469 0.000001382 0.000000385 39 1 -0.000002297 0.000002125 0.000000086 40 1 -0.000002145 0.000001814 -0.000001318 41 1 -0.000001314 0.000001126 -0.000000954 42 1 0.000000520 -0.000000189 0.000000513 43 1 0.000000572 -0.000000297 0.000001193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003087 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000634 RMS 0.000000135 Search for a local minimum. Step number 21 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 21 DE= -2.27D-11 DEPred=-3.89D-11 R= 5.84D-01 Trust test= 5.84D-01 RLast= 7.81D-05 DXMaxT set to 3.43D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00178 0.00413 0.00623 0.00947 0.01133 Eigenvalues --- 0.01258 0.01532 0.01559 0.01679 0.01798 Eigenvalues --- 0.01808 0.01829 0.01993 0.02041 0.02047 Eigenvalues --- 0.02081 0.02119 0.02127 0.02128 0.02169 Eigenvalues --- 0.02173 0.02193 0.02205 0.02212 0.02224 Eigenvalues --- 0.02258 0.02295 0.02324 0.02440 0.02464 Eigenvalues --- 0.02472 0.02834 0.03615 0.04530 0.05149 Eigenvalues --- 0.05530 0.06296 0.06828 0.07015 0.07467 Eigenvalues --- 0.08407 0.08441 0.09238 0.12742 0.14032 Eigenvalues --- 0.15393 0.15764 0.15877 0.15981 0.15997 Eigenvalues --- 0.16002 0.16005 0.16010 0.16040 0.16183 Eigenvalues --- 0.16342 0.17544 0.20223 0.21360 0.22074 Eigenvalues --- 0.22817 0.22959 0.23376 0.23644 0.23783 Eigenvalues --- 0.23993 0.24336 0.24779 0.24881 0.24970 Eigenvalues --- 0.24990 0.25107 0.25437 0.26062 0.26100 Eigenvalues --- 0.26312 0.29719 0.32001 0.33254 0.34125 Eigenvalues --- 0.34218 0.34671 0.34847 0.35022 0.35067 Eigenvalues --- 0.35142 0.35189 0.35289 0.35433 0.35601 Eigenvalues --- 0.35810 0.36209 0.36368 0.37747 0.39838 Eigenvalues --- 0.40051 0.41410 0.41510 0.41770 0.42304 Eigenvalues --- 0.43423 0.44163 0.44655 0.45025 0.45238 Eigenvalues --- 0.46218 0.46387 0.46668 0.46872 0.49054 Eigenvalues --- 0.49390 0.50933 0.51217 0.51777 0.52247 Eigenvalues --- 0.53208 0.54348 0.54425 0.54869 0.56049 Eigenvalues --- 0.58896 0.65452 1.22511 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.74821122D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77735138D-03 Quartic linear search produced a step of -0.29474. Iteration 1 RMS(Cart)= 0.00001250 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 3.37950 0.00000 -0.00000 0.00000 0.00000 3.37950 R2 3.19962 0.00000 0.00000 0.00000 0.00000 3.19963 R3 2.54831 -0.00000 -0.00000 -0.00000 -0.00000 2.54831 R4 2.58758 -0.00000 0.00000 -0.00000 -0.00000 2.58758 R5 1.82705 0.00000 -0.00000 0.00000 0.00000 1.82705 R6 2.67906 0.00000 -0.00000 0.00000 0.00000 2.67906 R7 2.57164 -0.00000 -0.00000 0.00000 0.00000 2.57164 R8 2.49725 -0.00000 -0.00000 0.00000 0.00000 2.49725 R9 2.57335 0.00000 -0.00000 0.00000 0.00000 2.57335 R10 2.50358 -0.00000 0.00000 -0.00000 -0.00000 2.50358 R11 2.55315 -0.00000 0.00000 -0.00000 -0.00000 2.55315 R12 2.72566 0.00000 -0.00000 0.00000 0.00000 2.72566 R13 2.53820 0.00000 0.00000 -0.00000 -0.00000 2.53820 R14 2.54060 0.00000 -0.00000 0.00000 0.00000 2.54060 R15 2.20852 -0.00000 0.00000 -0.00000 -0.00000 2.20852 R16 2.04330 0.00000 -0.00000 0.00000 0.00000 2.04330 R17 2.04141 0.00000 -0.00000 0.00000 0.00000 2.04141 R18 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.05702 0.00000 -0.00000 0.00000 0.00000 2.05702 R20 2.06576 0.00000 -0.00000 0.00000 0.00000 2.06576 R21 2.95156 -0.00000 0.00000 -0.00000 -0.00000 2.95156 R22 2.78977 0.00000 0.00000 0.00000 0.00000 2.78977 R23 2.63819 -0.00000 -0.00000 -0.00000 -0.00000 2.63819 R24 2.63529 -0.00000 -0.00000 0.00000 -0.00000 2.63529 R25 2.62387 -0.00000 -0.00000 -0.00000 -0.00000 2.62387 R26 2.04692 0.00000 -0.00000 0.00000 0.00000 2.04692 R27 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R28 2.60134 -0.00000 -0.00000 -0.00000 -0.00000 2.60134 R29 2.05710 -0.00000 -0.00000 0.00000 -0.00000 2.05710 R30 2.58452 -0.00000 -0.00000 -0.00000 -0.00000 2.58452 R31 2.61005 0.00000 0.00000 0.00000 0.00000 2.61005 R32 2.05019 0.00000 -0.00000 0.00000 0.00000 2.05019 R33 2.64641 0.00000 -0.00000 0.00000 0.00000 2.64641 R34 2.04382 0.00000 -0.00000 0.00000 0.00000 2.04382 R35 2.76956 0.00000 0.00000 -0.00000 0.00000 2.76956 R36 2.65079 0.00000 0.00000 0.00000 0.00000 2.65080 R37 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R38 2.61647 -0.00000 -0.00000 0.00000 0.00000 2.61647 R39 2.05095 0.00000 -0.00000 0.00000 0.00000 2.05095 R40 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R41 2.04936 0.00000 -0.00000 0.00000 0.00000 2.04936 R42 2.65287 -0.00000 0.00000 -0.00000 -0.00000 2.65287 R43 2.69263 0.00000 -0.00000 0.00000 0.00000 2.69263 R44 2.61545 0.00000 -0.00000 0.00000 0.00000 2.61545 R45 2.04976 0.00000 -0.00000 0.00000 0.00000 2.04976 R46 2.04936 0.00000 -0.00000 0.00000 0.00000 2.04936 A1 1.54859 0.00000 0.00000 0.00000 0.00000 1.54859 A2 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A3 1.78245 0.00000 0.00000 0.00000 0.00000 1.78245 A4 1.77449 -0.00000 -0.00000 0.00000 0.00000 1.77449 A5 1.91553 0.00000 -0.00000 -0.00000 -0.00000 1.91553 A6 2.10346 0.00000 0.00000 -0.00000 -0.00000 2.10346 A7 2.25592 -0.00000 -0.00000 -0.00000 -0.00000 2.25592 A8 1.95412 0.00000 -0.00000 0.00000 0.00000 1.95412 A9 2.02237 0.00000 -0.00000 -0.00000 -0.00000 2.02237 A10 2.14662 -0.00000 0.00000 -0.00000 -0.00000 2.14662 A11 2.11415 0.00000 -0.00000 0.00000 0.00000 2.11415 A12 1.92979 -0.00000 -0.00000 0.00000 -0.00000 1.92979 A13 2.21802 -0.00000 -0.00000 0.00000 0.00000 2.21802 A14 2.13536 0.00000 0.00000 -0.00000 -0.00000 2.13536 A15 1.94593 -0.00000 -0.00000 -0.00000 -0.00000 1.94592 A16 1.88103 0.00000 0.00000 -0.00000 -0.00000 1.88103 A17 1.91240 0.00000 0.00000 0.00000 0.00000 1.91241 A18 1.92671 0.00000 0.00000 -0.00000 -0.00000 1.92671 A19 1.88534 0.00000 -0.00000 0.00000 0.00000 1.88534 A20 1.91244 -0.00000 0.00000 0.00000 0.00000 1.91244 A21 1.81953 0.00000 0.00000 -0.00000 -0.00000 1.81953 A22 1.94054 -0.00000 0.00000 -0.00000 0.00000 1.94054 A23 1.95763 0.00000 0.00000 -0.00000 0.00000 1.95763 A24 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A25 1.93667 -0.00000 0.00000 -0.00000 -0.00000 1.93666 A26 1.90901 0.00000 -0.00000 0.00000 0.00000 1.90901 A27 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A28 2.11743 -0.00000 -0.00000 -0.00000 -0.00000 2.11743 A29 2.06881 0.00000 0.00000 -0.00000 0.00000 2.06881 A30 2.08043 -0.00000 -0.00000 0.00000 0.00000 2.08043 A31 2.12401 0.00000 0.00000 -0.00000 -0.00000 2.12401 A32 2.07710 -0.00000 -0.00000 0.00000 0.00000 2.07710 A33 2.06828 -0.00000 0.00000 0.00000 0.00000 2.06828 A34 2.08723 -0.00000 0.00000 -0.00000 -0.00000 2.08723 A35 2.12687 0.00000 -0.00000 0.00000 0.00000 2.12687 A36 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05387 A37 2.07520 0.00000 -0.00000 0.00000 0.00000 2.07521 A38 2.15323 -0.00000 -0.00000 0.00000 0.00000 2.15323 A39 2.11925 0.00000 -0.00000 0.00000 0.00000 2.11926 A40 2.06122 0.00000 -0.00000 0.00000 0.00000 2.06122 A41 2.10518 0.00000 0.00000 0.00000 0.00000 2.10519 A42 2.11499 -0.00000 -0.00000 -0.00000 -0.00000 2.11499 A43 2.23367 0.00000 0.00000 -0.00000 0.00000 2.23367 A44 2.04332 0.00000 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2.10157 A63 2.09056 -0.00000 -0.00000 -0.00000 -0.00000 2.09056 A64 2.09199 -0.00000 -0.00000 -0.00000 -0.00000 2.09199 A65 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A66 2.09692 -0.00000 -0.00000 0.00000 0.00000 2.09692 A67 2.09143 0.00000 0.00000 0.00000 0.00000 2.09143 A68 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A69 2.10192 -0.00000 -0.00000 0.00000 -0.00000 2.10192 A70 2.10756 -0.00000 -0.00000 0.00000 0.00000 2.10756 A71 2.07482 0.00000 -0.00000 0.00000 -0.00000 2.07482 A72 2.10081 -0.00000 0.00000 -0.00000 -0.00000 2.10081 A73 3.14086 -0.00000 -0.00000 0.00000 -0.00000 3.14086 A74 3.14170 -0.00000 -0.00000 -0.00000 -0.00000 3.14170 D1 -0.01421 0.00000 0.00000 0.00000 0.00000 -0.01420 D2 3.07111 0.00000 0.00000 0.00000 0.00000 3.07111 D3 0.00503 -0.00000 -0.00000 -0.00000 -0.00000 0.00503 D4 3.13694 -0.00000 -0.00000 0.00000 0.00000 3.13694 D5 -2.98058 -0.00000 0.00001 -0.00002 -0.00001 -2.98060 D6 -0.93791 -0.00000 0.00001 -0.00002 -0.00001 -0.93793 D7 1.20585 0.00000 0.00000 -0.00001 -0.00001 1.20584 D8 0.00371 0.00000 0.00000 0.00000 0.00000 0.00371 D9 3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D10 -0.01251 -0.00000 -0.00000 -0.00001 -0.00001 -0.01252 D11 3.13290 0.00000 0.00000 -0.00000 0.00000 3.13290 D12 -0.01377 -0.00000 -0.00000 -0.00001 -0.00001 -0.01379 D13 -3.02982 -0.00000 -0.00000 -0.00000 -0.00001 -3.02983 D14 0.00624 0.00000 0.00000 0.00000 0.00001 0.00625 D15 -3.12550 0.00000 0.00000 0.00000 0.00001 -3.12549 D16 0.01750 0.00000 0.00001 0.00001 0.00002 0.01751 D17 -3.12769 0.00000 0.00000 0.00000 0.00001 -3.12769 D18 3.01934 0.00000 0.00000 0.00000 0.00001 3.01934 D19 -0.12585 -0.00000 -0.00000 -0.00000 -0.00000 -0.12586 D20 1.72076 -0.00000 -0.00000 0.00000 -0.00000 1.72076 D21 -0.39631 -0.00000 -0.00000 0.00001 0.00000 -0.39630 D22 -2.47620 -0.00000 -0.00000 0.00001 0.00000 -2.47620 D23 -1.26805 0.00000 -0.00000 0.00001 0.00001 -1.26804 D24 2.89807 0.00000 -0.00000 0.00001 0.00001 2.89808 D25 0.81817 0.00000 -0.00000 0.00001 0.00001 0.81818 D26 0.01964 -0.00000 -0.00000 -0.00000 -0.00000 0.01964 D27 -3.06771 -0.00000 -0.00000 -0.00000 -0.00000 -3.06771 D28 -0.01613 -0.00000 0.00000 0.00000 0.00000 -0.01613 D29 3.13191 0.00000 0.00000 -0.00000 0.00000 3.13191 D30 1.18840 -0.00000 -0.00000 -0.00000 -0.00001 1.18839 D31 -0.88322 0.00000 -0.00000 -0.00000 -0.00000 -0.88322 D32 -2.98399 -0.00000 -0.00000 -0.00001 -0.00001 -2.98400 D33 -3.00452 -0.00000 -0.00000 -0.00001 -0.00001 -3.00453 D34 1.20705 0.00000 -0.00000 -0.00000 -0.00001 1.20705 D35 -0.89372 -0.00000 -0.00000 -0.00001 -0.00001 -0.89373 D36 -0.91378 -0.00000 -0.00000 -0.00000 -0.00001 -0.91379 D37 -2.98540 0.00000 -0.00000 -0.00000 -0.00001 -2.98540 D38 1.19701 -0.00000 -0.00000 -0.00001 -0.00001 1.19701 D39 -0.08806 0.00000 0.00000 0.00000 0.00000 -0.08806 D40 -3.10488 0.00000 0.00000 0.00000 0.00000 -3.10488 D41 1.90584 0.00000 0.00000 -0.00000 -0.00000 1.90584 D42 -1.11097 0.00000 0.00000 -0.00000 -0.00000 -1.11097 D43 -2.25956 -0.00000 0.00000 -0.00000 -0.00000 -2.25956 D44 1.00681 -0.00000 0.00000 -0.00000 -0.00000 1.00681 D45 0.21021 0.00000 -0.00001 0.00002 0.00001 0.21022 D46 -2.95413 0.00000 -0.00000 0.00001 0.00001 -2.95412 D47 -1.81700 0.00000 -0.00001 0.00002 0.00001 -1.81698 D48 1.30184 0.00000 -0.00001 0.00002 0.00001 1.30185 D49 2.37169 0.00000 -0.00001 0.00002 0.00001 2.37170 D50 -0.79266 0.00000 -0.00000 0.00002 0.00001 -0.79264 D51 -3.03783 0.00000 0.00000 0.00000 0.00000 -3.03783 D52 0.04157 0.00000 -0.00000 0.00000 0.00000 0.04158 D53 -0.01755 -0.00000 -0.00000 -0.00000 -0.00000 -0.01755 D54 3.06185 -0.00000 -0.00000 0.00000 0.00000 3.06185 D55 -0.00927 0.00000 0.00000 -0.00000 0.00000 -0.00927 D56 3.06848 -0.00000 0.00000 -0.00000 -0.00000 3.06848 D57 -3.02759 0.00000 0.00000 -0.00000 0.00000 -3.02759 D58 0.05017 -0.00000 0.00000 -0.00000 -0.00000 0.05017 D59 -3.13776 0.00000 -0.00000 0.00000 0.00000 -3.13776 D60 -0.03940 0.00000 -0.00000 0.00000 0.00000 -0.03939 D61 0.06433 0.00000 0.00000 -0.00000 -0.00000 0.06433 D62 -3.12049 0.00000 0.00000 -0.00000 0.00000 -3.12049 D63 -3.12205 -0.00000 0.00000 -0.00000 -0.00000 -3.12205 D64 0.06308 -0.00000 0.00000 -0.00000 -0.00000 0.06308 D65 0.06323 -0.00000 0.00000 -0.00000 -0.00000 0.06323 D66 -3.03483 -0.00000 0.00000 -0.00000 -0.00000 -3.03483 D67 -0.03026 -0.00000 -0.00000 -0.00000 -0.00000 -0.03026 D68 3.06569 0.00000 -0.00000 0.00000 0.00000 3.06569 D69 3.05015 -0.00000 -0.00000 0.00000 -0.00000 3.05015 D70 -0.02601 0.00000 -0.00000 0.00000 0.00000 -0.02600 D71 0.03612 0.00000 0.00000 -0.00001 -0.00000 0.03612 D72 3.11644 -0.00000 0.00000 -0.00001 -0.00000 3.11643 D73 -3.08313 0.00000 0.00000 -0.00000 0.00000 -3.08313 D74 -0.00281 -0.00000 0.00000 -0.00000 -0.00000 -0.00281 D75 0.00505 0.00000 0.00000 0.00000 0.00000 0.00505 D76 3.13983 0.00000 0.00000 0.00000 0.00000 3.13984 D77 -3.12595 -0.00000 0.00000 -0.00000 -0.00000 -3.12595 D78 0.00884 -0.00000 -0.00000 -0.00000 -0.00000 0.00884 D79 -3.09426 -0.00000 0.00000 -0.00002 -0.00002 -3.09428 D80 0.04489 -0.00000 0.00000 -0.00002 -0.00002 0.04487 D81 0.05447 -0.00000 0.00000 -0.00002 -0.00002 0.05445 D82 -3.08957 -0.00000 0.00000 -0.00002 -0.00002 -3.08959 D83 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D84 0.00424 0.00000 0.00000 -0.00000 -0.00000 0.00424 D85 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D87 -3.14083 -0.00000 -0.00000 0.00000 0.00000 -3.14083 D88 0.00091 -0.00000 -0.00000 0.00000 0.00000 0.00091 D89 -0.00162 -0.00000 -0.00000 0.00000 0.00000 -0.00162 D90 3.14012 -0.00000 -0.00000 0.00000 0.00000 3.14012 D91 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D92 -3.14039 0.00000 0.00000 -0.00000 -0.00000 -3.14039 D93 3.13597 0.00000 -0.00000 0.00000 0.00000 3.13597 D94 -0.00374 0.00000 -0.00000 0.00000 0.00000 -0.00374 D95 -0.00033 -0.00000 -0.00000 0.00000 0.00000 -0.00033 D96 -3.14064 -0.00000 -0.00000 0.00000 -0.00000 -3.14064 D97 3.13939 -0.00000 -0.00000 0.00000 0.00000 3.13939 D98 -0.00093 -0.00000 -0.00000 0.00000 0.00000 -0.00093 D99 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D100 -3.14117 0.00000 0.00000 -0.00000 0.00000 -3.14117 D101 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D102 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D103 0.00064 0.00000 0.00000 -0.00000 -0.00000 0.00064 D104 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D105 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D106 0.00041 0.00000 -0.00000 -0.00000 -0.00000 0.00041 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.044200D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.187256 5.354284 7.778003 2 9 0 0.038903 7.363995 1.078411 3 9 0 2.836551 10.169291 4.825005 4 8 0 2.574464 5.935245 5.054795 5 1 0 1.623974 5.758223 5.054704 6 7 0 4.935242 6.175028 1.639254 7 7 0 4.790700 8.218634 2.630913 8 7 0 4.642703 7.222812 3.547879 9 7 0 1.779343 7.734079 8.789483 10 7 0 0.066366 9.104823 16.075208 11 6 0 4.966389 7.529657 1.513043 12 6 0 4.719396 6.021727 2.933951 13 6 0 4.286749 7.529723 4.911515 14 6 0 2.768984 7.335607 5.159762 15 6 0 1.976631 8.100135 4.051969 16 6 0 1.294232 7.382820 3.067691 17 6 0 0.698257 8.070472 2.018952 18 6 0 0.721750 9.465288 1.943835 19 6 0 1.426030 10.145963 2.911110 20 6 0 2.052712 9.487498 3.932979 21 6 0 2.380221 7.854018 6.486232 22 6 0 2.095778 7.134166 7.630154 23 6 0 1.812715 5.509360 9.421928 24 6 0 1.631159 6.848305 9.789945 25 6 0 1.296358 7.312244 11.139248 26 6 0 1.189974 6.419749 12.216195 27 6 0 0.873698 6.875026 13.484951 28 6 0 0.656994 8.244695 13.700763 29 6 0 0.762253 9.146290 12.629868 30 6 0 1.078934 8.679909 11.365843 31 6 0 0.332434 8.717669 15.005078 32 1 0 5.132586 8.029335 0.568673 33 1 0 4.615681 5.090302 3.471228 34 1 0 1.265425 6.300022 3.069540 35 1 0 0.154837 9.959383 1.156772 36 1 0 2.325132 8.931704 6.598454 37 1 0 1.731121 4.630930 10.047583 38 1 0 1.359279 5.357799 12.069530 39 1 0 0.794061 6.179962 14.313585 40 1 0 0.594743 10.204536 12.799004 41 1 0 1.162931 9.368723 10.532438 42 1 0 4.573936 8.561561 5.105738 43 1 0 4.828118 6.865005 5.589789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317027 0.000000 3 F 5.685603 5.452842 0.000000 4 O 2.811282 4.927679 4.248369 0.000000 5 H 2.810126 4.571856 4.580462 0.966834 0.000000 6 N 6.775639 5.069746 5.523373 4.158929 4.775304 7 N 6.440105 5.071513 3.526727 4.000096 4.685781 8 N 5.235892 5.226201 3.684424 2.864653 3.678080 9 N 2.617807 7.913704 4.771271 4.220890 4.228087 10 N 9.349243 15.097521 11.635037 11.738240 11.622279 11 C 7.190657 4.949390 4.740566 4.561519 5.181996 12 C 5.506546 5.210732 4.931884 3.017647 3.761472 13 C 4.166192 5.724015 3.012952 2.344101 3.201419 14 C 3.334552 4.910353 2.854189 1.417699 1.951980 15 C 4.633291 3.624740 2.370328 2.459636 2.571847 16 C 5.205717 2.352326 3.637489 2.771831 2.587715 17 C 6.539225 1.348508 4.105031 4.158808 3.926734 18 C 7.285986 2.372904 3.642684 5.056859 4.922789 19 C 6.872139 3.608636 2.377626 4.862554 4.887376 20 C 5.646748 4.088184 1.369290 3.761541 3.917853 21 C 2.820386 5.913241 2.885898 2.401756 2.648308 22 C 1.788354 6.870873 4.198761 2.880803 2.957830 23 C 1.693169 8.729282 6.625323 4.453481 4.378378 24 C 2.566955 8.870854 6.093649 4.913772 4.859098 25 C 3.990648 10.139246 7.099618 6.367907 6.288400 26 C 4.671974 11.236850 8.449851 7.310076 7.205062 27 C 6.050401 12.444204 9.470990 8.651204 8.536933 28 C 6.765742 12.668126 9.339894 9.152213 9.048310 29 C 6.320645 11.710507 8.140340 8.424764 8.342941 30 C 5.016050 10.423269 6.934698 7.042664 6.975943 31 C 8.184336 13.995380 10.583558 10.572451 10.461182 32 H 8.234398 5.162181 5.288436 5.572656 6.131296 33 H 4.951287 5.642884 5.549247 2.718121 3.450192 34 H 4.890175 2.569239 4.530048 2.405801 2.088775 35 H 8.317353 2.599158 4.548800 6.102693 5.916248 36 H 3.769388 6.177008 2.222227 3.379914 3.598023 37 H 2.425344 9.527816 7.692252 5.228804 5.119678 38 H 4.370671 11.250463 8.821334 7.142592 7.031229 39 H 6.733244 13.309471 10.493791 9.431591 9.305562 40 H 7.160412 12.072693 8.283212 9.061948 8.989059 41 H 4.975126 9.729389 6.001393 6.617082 6.576765 42 H 4.808728 6.182236 2.383719 3.301215 4.069838 43 H 3.747627 6.598341 3.933134 2.495923 3.431883 6 7 8 9 10 6 N 0.000000 7 N 2.276094 0.000000 8 N 2.196879 1.361760 0.000000 9 N 7.969700 6.872484 5.994550 0.000000 10 N 15.514072 14.277735 13.469180 7.608878 0.000000 11 C 1.360852 1.324835 2.083142 7.946421 15.444999 12 C 1.321488 2.218855 1.351071 6.772246 14.277563 13 C 3.600477 2.435099 1.442359 4.622497 12.038298 14 C 4.293436 3.355912 2.474210 3.783258 11.383375 15 C 4.275583 3.154747 2.851621 4.755729 12.215432 16 C 4.093428 3.621416 3.386510 5.753052 13.178332 17 C 4.657137 4.140597 4.314488 6.864546 14.108419 18 C 5.354634 4.310752 4.793280 7.139922 14.151154 19 C 5.449818 3.887688 4.392867 6.363747 13.275019 20 C 4.954050 3.286635 3.461959 5.170574 12.309579 21 C 5.730649 4.561451 3.761804 2.383359 9.943183 22 C 6.698761 5.781962 4.812448 1.343156 8.906230 23 C 8.412093 7.894710 6.741602 2.313110 7.761651 24 C 8.820660 7.944322 6.940681 1.344426 6.858934 25 C 10.236436 9.242496 8.296680 2.435696 5.393508 26 C 11.223129 10.396098 9.365146 3.717147 4.833642 27 C 12.542196 11.617157 10.633521 4.858559 3.511867 28 C 12.964063 11.816504 10.954961 5.063701 2.593579 29 C 12.125834 10.819798 10.061818 4.216322 3.515159 30 C 10.758814 9.502051 8.714593 2.832454 4.835697 31 C 14.363013 13.162262 12.332090 6.457137 1.168699 32 H 2.150242 2.098941 3.125082 8.883306 16.348574 33 H 2.152877 3.243951 2.134057 6.581656 13.988315 34 H 3.940673 4.037454 3.533604 5.919322 13.358594 35 H 6.116078 5.166675 5.774700 8.114756 14.943153 36 H 6.245447 4.725344 4.194933 2.555934 9.743760 37 H 9.129657 8.788608 7.579005 3.348832 7.688913 38 H 11.056493 10.442534 9.320820 4.072085 5.635359 39 H 13.333719 12.514556 11.480418 5.822522 3.491084 40 H 12.633958 11.177653 10.529006 4.856201 3.496007 41 H 10.174417 8.770263 8.093073 2.467776 5.656358 42 H 4.224049 2.507856 2.055214 4.697281 11.871925 43 H 4.011767 3.254022 2.081298 4.504260 11.731798 11 12 13 14 15 11 C 0.000000 12 C 2.086585 0.000000 13 C 3.465764 2.524281 0.000000 14 C 4.262018 3.237997 1.550135 0.000000 15 C 3.963614 3.618356 2.529987 1.561900 0.000000 16 C 3.990392 3.688118 3.518014 2.560055 1.396070 17 C 4.331902 4.604795 4.640755 3.833096 2.401724 18 C 4.684998 5.368391 5.026207 4.366795 2.807597 19 C 4.618851 5.277888 4.362344 3.841622 2.406270 20 C 4.263653 4.485625 3.127513 2.578502 1.394533 21 C 5.614809 4.631169 2.493943 1.476282 2.479737 22 C 6.768742 5.493198 3.513947 2.568390 3.708194 23 C 8.750869 7.127774 5.526892 4.734521 5.964515 24 C 8.949587 7.564727 5.596032 4.792777 5.883095 25 C 10.304378 8.983848 6.911902 6.158200 7.163314 26 C 11.403976 9.938576 8.011268 7.288712 8.372402 27 C 12.669066 11.262376 9.251020 8.550615 9.575934 28 C 12.946917 11.720449 9.536099 8.845091 9.739690 29 C 11.994668 10.928526 8.637612 7.944056 8.726369 30 C 10.654250 9.561155 7.298723 6.571062 7.391532 31 C 14.315024 13.123477 10.905404 10.236070 11.093031 32 H 1.081266 3.129817 4.452564 5.210179 4.700895 33 H 3.147687 1.080266 2.851911 3.361968 4.044865 34 H 4.199026 3.467816 3.746122 2.775275 2.170573 35 H 5.401993 6.284799 6.088845 5.453613 3.893315 36 H 5.899439 5.256335 2.942662 2.194166 2.701397 37 H 9.576426 7.840144 6.427552 5.681833 6.931309 38 H 11.365193 9.756536 8.032715 7.324199 8.496047 39 H 13.530848 12.038661 10.120259 9.435481 10.506488 40 H 12.395126 11.481634 9.110325 8.444886 9.102128 41 H 9.959816 9.032599 6.688419 5.964782 6.653413 42 H 3.758497 3.344932 1.088526 2.182597 2.840657 43 H 4.132885 2.788622 1.093155 2.155556 3.467191 16 17 18 19 20 16 C 0.000000 17 C 1.388490 0.000000 18 C 2.434638 1.397035 0.000000 19 C 2.770713 2.373450 1.376572 0.000000 20 C 2.398684 2.739710 2.393459 1.367671 0.000000 21 C 3.617709 4.778331 5.097067 4.352584 3.048708 22 C 4.639006 5.857929 6.297326 5.638161 4.382822 23 C 6.644923 7.912355 8.530032 8.002397 6.783195 24 C 6.751883 7.921637 8.320882 7.631186 6.437942 25 C 8.071865 9.171283 9.461575 8.703392 7.565323 26 C 9.199646 10.341685 10.724548 10.026215 8.875081 27 C 10.438104 11.529484 11.829198 11.081977 9.972726 28 C 10.686960 11.683183 11.820296 10.982843 9.944958 29 C 9.737970 10.665506 10.690870 9.792558 8.798726 30 C 8.401673 9.374470 9.461428 8.587915 7.539755 31 C 12.050231 13.007389 13.088414 12.227021 11.231356 32 H 4.625585 4.665649 4.838234 4.868848 4.788572 33 H 4.055922 5.131932 6.052779 6.003941 5.110514 34 H 1.083182 2.135394 3.403190 3.852552 3.394900 35 H 3.404190 2.146310 1.088572 2.174499 3.395870 36 H 3.991000 4.935614 4.951871 3.984886 2.736398 37 H 7.515494 8.795235 9.490025 9.024295 7.815244 38 H 9.227028 10.431187 10.945666 10.334777 9.150886 39 H 11.321093 12.439501 12.798801 12.089043 10.967268 40 H 10.156269 10.989743 10.881053 9.922948 9.013668 41 H 7.725509 8.624432 8.600469 7.665374 6.660231 42 H 4.037267 4.978986 5.064947 4.151630 2.930749 43 H 4.372352 5.591045 6.075913 5.432699 4.162375 21 22 23 24 25 21 C 0.000000 22 C 1.381178 0.000000 23 C 3.799710 2.435277 0.000000 24 C 3.533705 2.227619 1.400419 0.000000 25 C 4.808205 3.603404 2.542873 1.465588 0.000000 26 C 6.025470 4.728916 3.004088 2.502997 1.402740 27 C 7.225656 5.986592 4.388047 3.771940 2.423247 28 C 7.427758 6.336849 5.208280 4.265372 2.799931 29 C 6.483213 5.551943 4.962017 3.755116 2.423003 30 C 5.117230 4.168772 3.790728 2.478544 1.403256 31 C 8.803980 7.746377 6.607272 5.690239 4.224810 32 H 6.528687 7.738737 9.785292 9.934117 11.268004 33 H 4.661078 5.274842 6.591135 7.205840 8.646008 34 H 3.915540 4.710041 6.424757 6.752645 8.133002 35 H 6.147198 7.324874 9.532265 9.294623 10.390392 36 H 1.084913 2.085222 4.466208 3.873986 4.929486 37 H 4.846941 3.499017 1.081545 2.234528 2.927489 38 H 6.200536 4.837971 2.690422 2.737158 2.165465 39 H 8.160013 6.875552 5.041395 4.648734 3.407459 40 H 6.968784 6.196554 5.910395 4.625244 3.407698 41 H 4.488643 3.779775 4.068186 2.668903 2.148285 42 H 2.686776 3.814630 5.964040 5.791112 6.979008 43 H 2.788181 3.420705 5.061197 5.278460 6.593166 26 27 28 29 30 26 C 0.000000 27 C 1.384576 0.000000 28 C 2.412144 1.403399 0.000000 29 C 2.790717 2.429451 1.403841 0.000000 30 C 2.417385 2.791119 2.412322 1.384037 0.000000 31 C 3.713985 2.449303 1.424880 2.451547 3.715202 32 H 12.401602 13.649205 13.875485 12.877105 11.551373 33 H 9.485639 10.838004 11.413360 10.732224 9.365831 34 H 9.147749 10.438624 10.824732 9.987707 8.632918 35 H 11.658103 12.728473 12.670597 11.517900 10.330350 36 H 6.257597 7.332151 7.327854 6.234308 4.934005 37 H 2.862794 4.193643 5.249644 5.291066 4.307828 38 H 1.085317 2.131005 3.389439 3.875963 3.407372 39 H 2.147856 1.084476 2.158115 3.411014 3.875573 40 H 3.875381 3.410862 2.158245 1.084689 2.147762 41 H 3.395912 3.875502 3.399660 2.146912 1.084473 42 H 8.160708 9.313827 9.450782 8.454784 7.170631 43 H 7.572556 8.830126 9.224408 8.443828 7.121310 31 32 33 34 35 31 C 0.000000 32 H 15.229086 0.000000 33 H 12.827069 4.162923 0.000000 34 H 12.213621 4.919329 3.584549 0.000000 35 H 13.904998 5.371120 6.997412 4.275864 0.000000 36 H 8.642221 6.712252 5.457337 4.527909 5.947958 37 H 6.575296 10.628681 7.195843 7.189980 10.484445 38 H 4.578273 12.395348 9.198179 9.049663 11.904350 39 H 2.670434 14.531537 11.547677 11.254560 13.703808 40 H 2.673264 13.225147 11.372367 10.505118 11.653119 41 H 4.595444 10.808735 8.949137 8.069837 9.448188 42 H 10.770870 4.602207 3.837056 4.495209 6.089062 43 H 10.596754 5.163330 2.771823 4.400414 7.146074 36 37 38 39 40 36 H 0.000000 37 H 5.544907 0.000000 38 H 6.605932 2.180567 0.000000 39 H 8.333037 4.634259 2.455851 0.000000 40 H 6.562100 6.318762 4.960595 4.304750 0.000000 41 H 4.125279 4.796311 4.299850 4.959972 2.481681 42 H 2.724395 6.924831 8.312190 10.234447 8.815877 43 H 3.399057 5.869787 7.502770 9.635741 9.002594 41 42 43 41 H 0.000000 42 H 6.460305 0.000000 43 H 6.643191 1.782475 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): 0.3453459 0.0570128 0.0542849 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 2809.6028213216 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14576.chk" B after Tr= 0.000017 -0.000007 0.000002 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= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2426. Iteration 1 A*A^-1 deviation from orthogonality is 1.56D-15 for 3348 2679. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 2834 2591. Error on total polarization charges = 0.00790 SCF Done: E(RM06L) = -1754.61121754 A.U. after 5 cycles NFock= 5 Conv=0.63D-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 -0.000000164 0.000000370 0.000000652 2 9 0.000001830 -0.000002099 -0.000000730 3 9 0.000000261 -0.000000681 -0.000000767 4 8 0.000000839 -0.000000594 0.000000737 5 1 0.000000599 -0.000000668 0.000000348 6 7 0.000001466 -0.000001483 0.000001133 7 7 0.000001687 -0.000001039 0.000000762 8 7 0.000000932 -0.000000793 0.000000610 9 7 -0.000000675 0.000000583 -0.000000082 10 7 -0.000003078 0.000002678 -0.000001213 11 6 0.000001707 -0.000001540 0.000001138 12 6 0.000001939 -0.000000983 0.000001568 13 6 0.000000493 -0.000000371 0.000000748 14 6 0.000000361 -0.000000345 0.000000080 15 6 0.000000856 -0.000000968 -0.000000284 16 6 0.000001235 -0.000001431 -0.000000082 17 6 0.000001689 -0.000001500 -0.000000411 18 6 0.000001442 -0.000001763 -0.000001090 19 6 0.000000944 -0.000001156 -0.000001148 20 6 0.000001169 -0.000000903 -0.000000343 21 6 0.000000203 -0.000000099 0.000000260 22 6 -0.000000168 0.000000091 0.000000039 23 6 -0.000000622 0.000000679 0.000000501 24 6 -0.000000863 0.000000925 -0.000000033 25 6 -0.000001348 0.000001275 -0.000000253 26 6 -0.000001669 0.000001629 0.000000216 27 6 -0.000002050 0.000001912 -0.000000346 28 6 -0.000002240 0.000002033 -0.000000745 29 6 -0.000001986 0.000001596 -0.000000920 30 6 -0.000001561 0.000001352 -0.000000661 31 6 -0.000002776 0.000002417 -0.000000900 32 1 0.000002010 -0.000001759 0.000000826 33 1 0.000001383 -0.000000927 0.000001536 34 1 0.000001364 -0.000001308 0.000000058 35 1 0.000001714 -0.000001888 -0.000001417 36 1 0.000000004 -0.000000119 -0.000000333 37 1 -0.000000760 0.000000973 0.000000813 38 1 -0.000001480 0.000001535 0.000000417 39 1 -0.000002288 0.000002186 0.000000007 40 1 -0.000002132 0.000001743 -0.000001338 41 1 -0.000001327 0.000001052 -0.000000862 42 1 0.000000544 -0.000000370 0.000000514 43 1 0.000000518 -0.000000242 0.000000998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003078 RMS 0.000001227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000067 Search for a local minimum. Step number 22 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 22 DE= 2.73D-12 DEPred=-3.04D-11 R=-8.96D-02 Trust test=-8.96D-02 RLast= 6.63D-05 DXMaxT set to 1.72D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00176 0.00418 0.00613 0.00967 0.01136 Eigenvalues --- 0.01260 0.01531 0.01561 0.01656 0.01799 Eigenvalues --- 0.01809 0.01830 0.02002 0.02041 0.02047 Eigenvalues --- 0.02083 0.02119 0.02127 0.02129 0.02169 Eigenvalues --- 0.02173 0.02194 0.02206 0.02212 0.02225 Eigenvalues --- 0.02262 0.02290 0.02324 0.02443 0.02465 Eigenvalues --- 0.02479 0.02775 0.03583 0.04556 0.05170 Eigenvalues --- 0.05531 0.06333 0.06823 0.07021 0.07448 Eigenvalues --- 0.08408 0.08444 0.09229 0.12764 0.13893 Eigenvalues --- 0.15297 0.15784 0.15885 0.15979 0.15996 Eigenvalues --- 0.16003 0.16005 0.16010 0.16038 0.16202 Eigenvalues --- 0.16336 0.17516 0.20293 0.21438 0.22077 Eigenvalues --- 0.22863 0.22971 0.23375 0.23640 0.23779 Eigenvalues --- 0.23993 0.24335 0.24776 0.24866 0.24979 Eigenvalues --- 0.24989 0.25142 0.25404 0.26058 0.26078 Eigenvalues --- 0.26351 0.30002 0.32035 0.33243 0.34108 Eigenvalues --- 0.34214 0.34679 0.34856 0.35025 0.35064 Eigenvalues --- 0.35142 0.35191 0.35290 0.35439 0.35585 Eigenvalues --- 0.35785 0.36208 0.36286 0.37895 0.39876 Eigenvalues --- 0.40045 0.41427 0.41542 0.41738 0.42304 Eigenvalues --- 0.43391 0.44002 0.44674 0.44999 0.45245 Eigenvalues --- 0.46195 0.46350 0.46667 0.46802 0.49052 Eigenvalues --- 0.49504 0.50970 0.51221 0.51828 0.52269 Eigenvalues --- 0.53237 0.54365 0.54518 0.54870 0.56142 Eigenvalues --- 0.58915 0.65457 1.22504 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-6.02837745D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75940933D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000539 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 3.37950 -0.00000 0.00000 -0.00000 -0.00000 3.37950 R2 3.19963 -0.00000 0.00000 -0.00000 -0.00000 3.19963 R3 2.54831 0.00000 0.00000 0.00000 0.00000 2.54831 R4 2.58758 -0.00000 0.00000 -0.00000 -0.00000 2.58758 R5 1.82705 0.00000 0.00000 0.00000 0.00000 1.82705 R6 2.67906 0.00000 0.00000 0.00000 0.00000 2.67906 R7 2.57164 -0.00000 0.00000 -0.00000 -0.00000 2.57164 R8 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R9 2.57335 -0.00000 0.00000 -0.00000 -0.00000 2.57335 R10 2.50358 -0.00000 0.00000 -0.00000 -0.00000 2.50358 R11 2.55315 0.00000 0.00000 -0.00000 -0.00000 2.55315 R12 2.72566 0.00000 0.00000 0.00000 0.00000 2.72566 R13 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R14 2.54060 -0.00000 0.00000 -0.00000 -0.00000 2.54060 R15 2.20852 -0.00000 0.00000 -0.00000 -0.00000 2.20852 R16 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R17 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R20 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R21 2.95156 -0.00000 0.00000 -0.00000 -0.00000 2.95156 R22 2.78977 0.00000 0.00000 0.00000 0.00000 2.78977 R23 2.63819 -0.00000 0.00000 -0.00000 -0.00000 2.63819 R24 2.63529 0.00000 0.00000 0.00000 0.00000 2.63529 R25 2.62387 0.00000 0.00000 -0.00000 -0.00000 2.62387 R26 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R27 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R28 2.60134 -0.00000 0.00000 0.00000 0.00000 2.60134 R29 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R30 2.58452 0.00000 0.00000 0.00000 0.00000 2.58452 R31 2.61005 -0.00000 0.00000 -0.00000 -0.00000 2.61005 R32 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R33 2.64641 0.00000 0.00000 0.00000 0.00000 2.64641 R34 2.04382 -0.00000 0.00000 -0.00000 -0.00000 2.04382 R35 2.76956 -0.00000 0.00000 -0.00000 -0.00000 2.76956 R36 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R37 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R38 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R39 2.05095 0.00000 0.00000 0.00000 0.00000 2.05095 R40 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R41 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R42 2.65287 -0.00000 0.00000 -0.00000 -0.00000 2.65287 R43 2.69263 0.00000 0.00000 0.00000 0.00000 2.69263 R44 2.61545 -0.00000 0.00000 -0.00000 -0.00000 2.61545 R45 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R46 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.54859 -0.00000 0.00000 -0.00000 -0.00000 1.54859 A2 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A3 1.78245 -0.00000 0.00000 -0.00000 -0.00000 1.78245 A4 1.77449 -0.00000 0.00000 -0.00000 -0.00000 1.77449 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10346 -0.00000 0.00000 0.00000 0.00000 2.10346 A7 2.25592 -0.00000 0.00000 -0.00000 -0.00000 2.25592 A8 1.95412 -0.00000 0.00000 -0.00000 -0.00000 1.95412 A9 2.02237 0.00000 0.00000 0.00000 0.00000 2.02237 A10 2.14662 -0.00000 0.00000 -0.00000 -0.00000 2.14662 A11 2.11415 -0.00000 0.00000 -0.00000 -0.00000 2.11415 A12 1.92979 -0.00000 0.00000 0.00000 0.00000 1.92979 A13 2.21802 -0.00000 0.00000 -0.00000 -0.00000 2.21802 A14 2.13536 0.00000 0.00000 0.00000 0.00000 2.13537 A15 1.94592 0.00000 0.00000 0.00000 0.00000 1.94593 A16 1.88103 -0.00000 0.00000 0.00000 0.00000 1.88103 A17 1.91241 -0.00000 0.00000 -0.00000 -0.00000 1.91240 A18 1.92671 -0.00000 0.00000 0.00000 0.00000 1.92671 A19 1.88534 -0.00000 0.00000 -0.00000 -0.00000 1.88534 A20 1.91244 0.00000 0.00000 -0.00000 -0.00000 1.91244 A21 1.81953 0.00000 0.00000 0.00000 0.00000 1.81953 A22 1.94054 -0.00000 0.00000 -0.00000 -0.00000 1.94054 A23 1.95763 -0.00000 0.00000 -0.00000 -0.00000 1.95763 A24 1.89845 0.00000 0.00000 0.00000 0.00000 1.89846 A25 1.93666 -0.00000 0.00000 -0.00000 -0.00000 1.93666 A26 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A28 2.11743 0.00000 0.00000 0.00000 0.00000 2.11743 A29 2.06881 0.00000 0.00000 0.00000 0.00000 2.06881 A30 2.08043 -0.00000 0.00000 -0.00000 -0.00000 2.08043 A31 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A32 2.07710 0.00000 0.00000 -0.00000 -0.00000 2.07710 A33 2.06828 -0.00000 0.00000 -0.00000 -0.00000 2.06828 A34 2.08723 -0.00000 0.00000 -0.00000 -0.00000 2.08723 A35 2.12687 0.00000 0.00000 0.00000 0.00000 2.12687 A36 2.05387 0.00000 0.00000 0.00000 0.00000 2.05387 A37 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A38 2.15323 -0.00000 0.00000 -0.00000 -0.00000 2.15322 A39 2.11926 -0.00000 0.00000 -0.00000 -0.00000 2.11926 A40 2.06122 0.00000 0.00000 0.00000 0.00000 2.06122 A41 2.10519 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A42 2.11499 -0.00000 0.00000 0.00000 0.00000 2.11499 A43 2.23367 -0.00000 0.00000 -0.00000 -0.00000 2.23367 A44 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 A45 2.00599 0.00000 0.00000 -0.00000 -0.00000 2.00599 A46 1.96624 0.00000 0.00000 0.00000 0.00000 1.96624 A47 2.18542 -0.00000 0.00000 -0.00000 -0.00000 2.18542 A48 2.13011 -0.00000 0.00000 -0.00000 -0.00000 2.13011 A49 1.95131 -0.00000 0.00000 -0.00000 -0.00000 1.95131 A50 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A51 2.23286 -0.00000 0.00000 -0.00000 -0.00000 2.23286 A52 2.00433 0.00000 0.00000 0.00000 0.00000 2.00433 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18244 -0.00000 0.00000 -0.00000 -0.00000 2.18244 A55 2.12087 -0.00000 0.00000 -0.00000 -0.00000 2.12087 A56 2.08586 0.00000 0.00000 0.00000 0.00000 2.08586 A57 2.07646 -0.00000 0.00000 0.00000 0.00000 2.07646 A58 2.10788 0.00000 0.00000 0.00000 0.00000 2.10788 A59 2.10246 -0.00000 0.00000 -0.00000 -0.00000 2.10246 A60 2.07283 0.00000 0.00000 0.00000 0.00000 2.07283 A61 2.09105 0.00000 0.00000 -0.00000 -0.00000 2.09105 A62 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A63 2.09056 0.00000 0.00000 0.00000 0.00000 2.09056 A64 2.09199 0.00000 0.00000 0.00000 0.00000 2.09199 A65 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A66 2.09692 -0.00000 0.00000 -0.00000 -0.00000 2.09692 A67 2.09143 0.00000 0.00000 -0.00000 -0.00000 2.09143 A68 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A69 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A70 2.10756 -0.00000 0.00000 -0.00000 -0.00000 2.10756 A71 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A72 2.10081 -0.00000 0.00000 -0.00000 -0.00000 2.10081 A73 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 A74 3.14170 0.00000 0.00000 0.00000 0.00000 3.14170 D1 -0.01420 -0.00000 0.00000 -0.00000 -0.00000 -0.01421 D2 3.07111 -0.00000 0.00000 -0.00000 -0.00000 3.07111 D3 0.00503 0.00000 0.00000 0.00000 0.00000 0.00503 D4 3.13694 0.00000 0.00000 0.00000 0.00000 3.13694 D5 -2.98060 -0.00000 0.00000 0.00001 0.00001 -2.98059 D6 -0.93793 0.00000 0.00000 0.00001 0.00001 -0.93792 D7 1.20584 0.00000 0.00000 0.00001 0.00001 1.20584 D8 0.00371 -0.00000 0.00000 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0.00000 0.01964 D27 -3.06771 0.00000 0.00000 0.00000 0.00000 -3.06771 D28 -0.01613 -0.00000 0.00000 -0.00000 -0.00000 -0.01613 D29 3.13191 -0.00000 0.00000 -0.00000 -0.00000 3.13191 D30 1.18839 -0.00000 0.00000 0.00000 0.00000 1.18839 D31 -0.88322 0.00000 0.00000 0.00000 0.00000 -0.88322 D32 -2.98400 -0.00000 0.00000 0.00000 0.00000 -2.98399 D33 -3.00453 0.00000 0.00000 0.00000 0.00000 -3.00452 D34 1.20705 0.00000 0.00000 0.00000 0.00000 1.20705 D35 -0.89373 -0.00000 0.00000 0.00000 0.00000 -0.89372 D36 -0.91379 0.00000 0.00000 0.00000 0.00000 -0.91379 D37 -2.98540 0.00000 0.00000 0.00000 0.00000 -2.98540 D38 1.19701 -0.00000 0.00000 0.00000 0.00000 1.19701 D39 -0.08806 -0.00000 0.00000 0.00000 0.00000 -0.08806 D40 -3.10488 -0.00000 0.00000 -0.00000 -0.00000 -3.10488 D41 1.90584 0.00000 0.00000 0.00000 0.00000 1.90584 D42 -1.11097 0.00000 0.00000 0.00000 0.00000 -1.11097 D43 -2.25956 -0.00000 0.00000 0.00000 0.00000 -2.25956 D44 1.00681 -0.00000 0.00000 0.00000 0.00000 1.00681 D45 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-3.12205 -0.00000 0.00000 -0.00000 -0.00000 -3.12205 D64 0.06308 -0.00000 0.00000 0.00000 0.00000 0.06308 D65 0.06323 -0.00000 0.00000 -0.00000 -0.00000 0.06323 D66 -3.03483 -0.00000 0.00000 -0.00000 -0.00000 -3.03483 D67 -0.03026 0.00000 0.00000 0.00000 0.00000 -0.03026 D68 3.06569 0.00000 0.00000 0.00000 0.00000 3.06569 D69 3.05015 0.00000 0.00000 0.00000 0.00000 3.05015 D70 -0.02600 -0.00000 0.00000 -0.00000 -0.00000 -0.02601 D71 0.03612 -0.00000 0.00000 0.00000 0.00000 0.03612 D72 3.11643 -0.00000 0.00000 0.00000 0.00000 3.11644 D73 -3.08313 -0.00000 0.00000 -0.00000 -0.00000 -3.08313 D74 -0.00281 -0.00000 0.00000 -0.00000 -0.00000 -0.00281 D75 0.00505 -0.00000 0.00000 -0.00000 -0.00000 0.00505 D76 3.13984 -0.00000 0.00000 -0.00000 -0.00000 3.13984 D77 -3.12595 -0.00000 0.00000 0.00000 0.00000 -3.12595 D78 0.00884 -0.00000 0.00000 0.00000 0.00000 0.00884 D79 -3.09428 0.00000 0.00000 0.00001 0.00001 -3.09427 D80 0.04487 0.00000 0.00000 0.00001 0.00001 0.04487 D81 0.05445 0.00000 0.00000 0.00001 0.00001 0.05446 D82 -3.08959 0.00000 0.00000 0.00001 0.00001 -3.08958 D83 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D84 0.00424 0.00000 0.00000 0.00000 0.00000 0.00424 D85 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D88 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D89 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D90 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D91 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D94 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D95 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D96 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D100 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D101 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D102 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D103 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D104 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D105 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D106 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.921829D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.187244 5.354283 7.778000 2 9 0 0.038900 7.363993 1.078417 3 9 0 2.836555 10.169290 4.825004 4 8 0 2.574465 5.935244 5.054796 5 1 0 1.623975 5.758223 5.054702 6 7 0 4.935239 6.175033 1.639250 7 7 0 4.790703 8.218636 2.630914 8 7 0 4.642707 7.222812 3.547878 9 7 0 1.779344 7.734080 8.789482 10 7 0 0.066369 9.104824 16.075208 11 6 0 4.966384 7.529662 1.513042 12 6 0 4.719403 6.021729 2.933948 13 6 0 4.286753 7.529720 4.911515 14 6 0 2.768987 7.335606 5.159763 15 6 0 1.976634 8.100134 4.051971 16 6 0 1.294231 7.382818 3.067695 17 6 0 0.698255 8.070470 2.018956 18 6 0 0.721749 9.465287 1.943838 19 6 0 1.426031 10.145962 2.911112 20 6 0 2.052715 9.487496 3.932980 21 6 0 2.380226 7.854017 6.486233 22 6 0 2.095777 7.134166 7.630154 23 6 0 1.812705 5.509360 9.421926 24 6 0 1.631155 6.848305 9.789944 25 6 0 1.296356 7.312245 11.139247 26 6 0 1.189976 6.419750 12.216195 27 6 0 0.873702 6.875027 13.484951 28 6 0 0.656994 8.244696 13.700762 29 6 0 0.762249 9.146291 12.629867 30 6 0 1.078928 8.679909 11.365841 31 6 0 0.332436 8.717670 15.005078 32 1 0 5.132576 8.029342 0.568672 33 1 0 4.615692 5.090303 3.471224 34 1 0 1.265424 6.300021 3.069544 35 1 0 0.154836 9.959382 1.156776 36 1 0 2.325144 8.931704 6.598457 37 1 0 1.731105 4.630930 10.047580 38 1 0 1.359286 5.357801 12.069530 39 1 0 0.794069 6.179964 14.313585 40 1 0 0.594736 10.204536 12.799002 41 1 0 1.162922 9.368723 10.532436 42 1 0 4.573942 8.561557 5.105742 43 1 0 4.828121 6.864998 5.589786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317017 0.000000 3 F 5.685603 5.452842 0.000000 4 O 2.811280 4.927678 4.248369 0.000000 5 H 2.810123 4.571849 4.580461 0.966834 0.000000 6 N 6.775645 5.069743 5.523369 4.158932 4.775302 7 N 6.440109 5.071518 3.526723 4.000100 4.685781 8 N 5.235898 5.226204 3.684423 2.864657 3.678081 9 N 2.617807 7.913700 4.771271 4.220889 4.228089 10 N 9.349242 15.097516 11.635038 11.738239 11.622281 11 C 7.190660 4.949388 4.740559 4.561521 5.181993 12 C 5.506555 5.210737 4.931884 3.017654 3.761477 13 C 4.166197 5.724016 3.012954 2.344102 3.201420 14 C 3.334551 4.910353 2.854189 1.417699 1.951980 15 C 4.633287 3.624739 2.370328 2.459636 2.571844 16 C 5.205708 2.352326 3.637489 2.771830 2.587708 17 C 6.539216 1.348508 4.105030 4.158807 3.926728 18 C 7.285978 2.372904 3.642683 5.056858 4.922784 19 C 6.872134 3.608636 2.377626 4.862554 4.887372 20 C 5.646745 4.088184 1.369290 3.761541 3.917851 21 C 2.820386 5.913241 2.885898 2.401756 2.648311 22 C 1.788353 6.870868 4.198761 2.880802 2.957832 23 C 1.693169 8.729272 6.625323 4.453479 4.378378 24 C 2.566955 8.870846 6.093649 4.913770 4.859100 25 C 3.990648 10.139239 7.099618 6.367906 6.288402 26 C 4.671974 11.236845 8.449850 7.310074 7.205065 27 C 6.050401 12.444199 9.470990 8.651202 8.536935 28 C 6.765742 12.668121 9.339894 9.152212 9.048312 29 C 6.320644 11.710500 8.140341 8.424763 8.342943 30 C 5.016050 10.423262 6.934699 7.042663 6.975944 31 C 8.184335 13.995374 10.583559 10.572449 10.461185 32 H 8.234399 5.162176 5.288427 5.572656 6.131291 33 H 4.951299 5.642890 5.549249 2.718131 3.450202 34 H 4.890167 2.569239 4.530049 2.405801 2.088769 35 H 8.317345 2.599158 4.548800 6.102692 5.916243 36 H 3.769387 6.177011 2.222227 3.379914 3.598027 37 H 2.425344 9.527805 7.692252 5.228802 5.119677 38 H 4.370670 11.250458 8.821333 7.142590 7.031231 39 H 6.733243 13.309466 10.493791 9.431589 9.305565 40 H 7.160412 12.072686 8.283214 9.061948 8.989061 41 H 4.975127 9.729381 6.001395 6.617081 6.576766 42 H 4.808731 6.182241 2.383723 3.301215 4.069839 43 H 3.747635 6.598340 3.933138 2.495921 3.431883 6 7 8 9 10 6 N 0.000000 7 N 2.276094 0.000000 8 N 2.196879 1.361760 0.000000 9 N 7.969701 6.872484 5.994552 0.000000 10 N 15.514073 14.277734 13.469181 7.608878 0.000000 11 C 1.360852 1.324835 2.083142 7.946420 15.444998 12 C 1.321489 2.218855 1.351071 6.772250 14.277567 13 C 3.600476 2.435099 1.442359 4.622499 12.038299 14 C 4.293435 3.355913 2.474211 3.783258 11.383375 15 C 4.275579 3.154747 2.851622 4.755727 12.215431 16 C 4.093426 3.621420 3.386513 5.753049 13.178328 17 C 4.657133 4.140601 4.314490 6.864542 14.108415 18 C 5.354628 4.310754 4.793281 7.139918 14.151151 19 C 5.449812 3.887688 4.392867 6.363744 13.275017 20 C 4.954044 3.286633 3.461959 5.170572 12.309578 21 C 5.730648 4.561450 3.761804 2.383359 9.943183 22 C 6.698762 5.781963 4.812451 1.343156 8.906230 23 C 8.412098 7.894713 6.741607 2.313110 7.761650 24 C 8.820662 7.944322 6.940684 1.344426 6.858934 25 C 10.236438 9.242496 8.296682 2.435696 5.393507 26 C 11.223130 10.396097 9.365147 3.717146 4.833642 27 C 12.542198 11.617155 10.633521 4.858558 3.511867 28 C 12.964064 11.816503 10.954963 5.063701 2.593579 29 C 12.125835 10.819798 10.061821 4.216322 3.515159 30 C 10.758816 9.502052 8.714597 2.832455 4.835697 31 C 14.363014 13.162261 12.332091 6.457137 1.168699 32 H 2.150242 2.098941 3.125081 8.883303 16.348571 33 H 2.152877 3.243951 2.134058 6.581664 13.988321 34 H 3.940673 4.037459 3.533608 5.919319 13.358591 35 H 6.116071 5.166676 5.774701 8.114752 14.943149 36 H 6.245444 4.725340 4.194930 2.555933 9.743759 37 H 9.129663 8.788612 7.579010 3.348832 7.688912 38 H 11.056494 10.442532 9.320820 4.072084 5.635359 39 H 13.333720 12.514554 11.480418 5.822521 3.491084 40 H 12.633959 11.177654 10.529009 4.856202 3.496007 41 H 10.174419 8.770265 8.093077 2.467777 5.656358 42 H 4.224050 2.507857 2.055214 4.697280 11.871922 43 H 4.011766 3.254022 2.081297 4.504265 11.731802 11 12 13 14 15 11 C 0.000000 12 C 2.086585 0.000000 13 C 3.465763 2.524281 0.000000 14 C 4.262016 3.238000 1.550135 0.000000 15 C 3.963610 3.618359 2.529988 1.561900 0.000000 16 C 3.990390 3.688123 3.518016 2.560055 1.396070 17 C 4.331899 4.604800 4.640756 3.833095 2.401724 18 C 4.684993 5.368393 5.026208 4.366794 2.807597 19 C 4.618845 5.277890 4.362346 3.841622 2.406270 20 C 4.263647 4.485625 3.127514 2.578502 1.394533 21 C 5.614806 4.631172 2.493943 1.476283 2.479737 22 C 6.768741 5.493203 3.513949 2.568389 3.708192 23 C 8.750871 7.127781 5.526896 4.734521 5.964512 24 C 8.949587 7.564733 5.596034 4.792776 5.883092 25 C 10.304377 8.983852 6.911904 6.158199 7.163311 26 C 11.403975 9.938580 8.011268 7.288711 8.372400 27 C 12.669065 11.262380 9.251019 8.550614 9.575932 28 C 12.946916 11.720453 9.536100 8.845091 9.739688 29 C 11.994667 10.928531 8.637615 7.944057 8.726367 30 C 10.654249 9.561161 7.298726 6.571062 7.391530 31 C 14.315022 13.123481 10.905405 10.236069 11.093029 32 H 1.081266 3.129817 4.452564 5.210176 4.700889 33 H 3.147687 1.080266 2.851911 3.361974 4.044870 34 H 4.199026 3.467824 3.746124 2.775275 2.170573 35 H 5.401987 6.284801 6.088847 5.453613 3.893315 36 H 5.899433 5.256335 2.942659 2.194167 2.701400 37 H 9.576430 7.840153 6.427556 5.681833 6.931305 38 H 11.365191 9.756539 8.032713 7.324197 8.496044 39 H 13.530846 12.038664 10.120257 9.435480 10.506486 40 H 12.395126 11.481639 9.110328 8.444886 9.102127 41 H 9.959816 9.032605 6.688424 5.964783 6.653411 42 H 3.758498 3.344932 1.088526 2.182598 2.840661 43 H 4.132885 2.788619 1.093155 2.155556 3.467191 16 17 18 19 20 16 C 0.000000 17 C 1.388490 0.000000 18 C 2.434639 1.397035 0.000000 19 C 2.770713 2.373450 1.376572 0.000000 20 C 2.398684 2.739710 2.393459 1.367671 0.000000 21 C 3.617709 4.778330 5.097067 4.352584 3.048708 22 C 4.639001 5.857924 6.297322 5.638159 4.382821 23 C 6.644916 7.912347 8.530025 8.002393 6.783193 24 C 6.751878 7.921631 8.320877 7.631182 6.437940 25 C 8.071860 9.171277 9.461570 8.703388 7.565321 26 C 9.199642 10.341680 10.724544 10.026213 8.875080 27 C 10.438100 11.529480 11.829194 11.081974 9.972724 28 C 10.686955 11.683178 11.820292 10.982840 9.944956 29 C 9.737965 10.665501 10.690866 9.792555 8.798725 30 C 8.401668 9.374464 9.461423 8.587912 7.539754 31 C 12.050228 13.007384 13.088410 12.227018 11.231356 32 H 4.625581 4.665642 4.838224 4.868839 4.788562 33 H 4.055929 5.131938 6.052783 6.003945 5.110517 34 H 1.083182 2.135394 3.403191 3.852552 3.394901 35 H 3.404191 2.146310 1.088572 2.174499 3.395870 36 H 3.991003 4.935617 4.951874 3.984888 2.736401 37 H 7.515486 8.795226 9.490017 9.024290 7.815241 38 H 9.227023 10.431183 10.945663 10.334774 9.150884 39 H 11.321089 12.439497 12.798798 12.089041 10.967266 40 H 10.156265 10.989738 10.881048 9.922946 9.013667 41 H 7.725505 8.624426 8.600464 7.665371 6.660230 42 H 4.037271 4.978991 5.064953 4.151636 2.930754 43 H 4.372351 5.591044 6.075914 5.432701 4.162377 21 22 23 24 25 21 C 0.000000 22 C 1.381178 0.000000 23 C 3.799709 2.435276 0.000000 24 C 3.533705 2.227618 1.400419 0.000000 25 C 4.808204 3.603404 2.542873 1.465588 0.000000 26 C 6.025469 4.728915 3.004087 2.502996 1.402740 27 C 7.225655 5.986591 4.388046 3.771940 2.423247 28 C 7.427758 6.336849 5.208279 4.265372 2.799930 29 C 6.483213 5.551943 4.962017 3.755116 2.423003 30 C 5.117230 4.168772 3.790728 2.478544 1.403256 31 C 8.803980 7.746377 6.607272 5.690239 4.224809 32 H 6.528683 7.738735 9.785293 9.934116 11.268002 33 H 4.661084 5.274851 6.591145 7.205849 8.646016 34 H 3.915540 4.710037 6.424750 6.752640 8.132998 35 H 6.147198 7.324870 9.532257 9.294617 10.390386 36 H 1.084913 2.085222 4.466208 3.873985 4.929485 37 H 4.846941 3.499017 1.081545 2.234528 2.927489 38 H 6.200534 4.837970 2.690422 2.737157 2.165465 39 H 8.160011 6.875551 5.041395 4.648733 3.407459 40 H 6.968785 6.196554 5.910395 4.625244 3.407698 41 H 4.488644 3.779776 4.068186 2.668903 2.148285 42 H 2.686774 3.814630 5.964040 5.791112 6.979006 43 H 2.788183 3.420710 5.061204 5.278465 6.593171 26 27 28 29 30 26 C 0.000000 27 C 1.384576 0.000000 28 C 2.412144 1.403399 0.000000 29 C 2.790717 2.429451 1.403840 0.000000 30 C 2.417385 2.791119 2.412322 1.384037 0.000000 31 C 3.713984 2.449304 1.424880 2.451547 3.715201 32 H 12.401600 13.649203 13.875482 12.877102 11.551371 33 H 9.485646 10.838010 11.413367 10.732232 9.365840 34 H 9.147746 10.438620 10.824729 9.987703 8.632913 35 H 11.658098 12.728469 12.670592 11.517894 10.330344 36 H 6.257595 7.332149 7.327854 6.234308 4.934005 37 H 2.862794 4.193642 5.249644 5.291065 4.307827 38 H 1.085317 2.131005 3.389439 3.875963 3.407372 39 H 2.147856 1.084476 2.158115 3.411014 3.875573 40 H 3.875381 3.410862 2.158245 1.084689 2.147761 41 H 3.395912 3.875502 3.399660 2.146912 1.084473 42 H 8.160705 9.313824 9.450781 8.454784 7.170632 43 H 7.572558 8.830128 9.224413 8.443835 7.121317 31 32 33 34 35 31 C 0.000000 32 H 15.229083 0.000000 33 H 12.827076 4.162923 0.000000 34 H 12.213618 4.919327 3.584558 0.000000 35 H 13.904994 5.371110 6.997416 4.275864 0.000000 36 H 8.642220 6.712246 5.457340 4.527912 5.947962 37 H 6.575295 10.628683 7.195854 7.189973 10.484437 38 H 4.578273 12.395346 9.198185 9.049660 11.904346 39 H 2.670434 14.531534 11.547682 11.254557 13.703804 40 H 2.673264 13.225144 11.372375 10.505114 11.653113 41 H 4.595443 10.808733 8.949147 8.069833 9.448181 42 H 10.770868 4.602209 3.837055 4.495212 6.089068 43 H 10.596759 5.163330 2.771818 4.400412 7.146075 36 37 38 39 40 36 H 0.000000 37 H 5.544906 0.000000 38 H 6.605930 2.180567 0.000000 39 H 8.333035 4.634258 2.455851 0.000000 40 H 6.562101 6.318761 4.960595 4.304750 0.000000 41 H 4.125281 4.796311 4.299850 4.959972 2.481681 42 H 2.724390 6.924832 8.312185 10.234442 8.815878 43 H 3.399056 5.869794 7.502769 9.635741 9.002602 41 42 43 41 H 0.000000 42 H 6.460309 0.000000 43 H 6.643201 1.782475 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): 0.3453459 0.0570129 0.0542850 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 2809.6029073221 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14576.chk" B after Tr= -0.000008 0.000003 -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= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3040. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3397 690. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3040. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 3175 3052. Error on total polarization charges = 0.00790 SCF Done: E(RM06L) = -1754.61121754 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000019 0.000000306 0.000000726 2 9 0.000001867 -0.000002029 -0.000000650 3 9 0.000000409 -0.000000700 -0.000000717 4 8 0.000000825 -0.000000582 0.000000635 5 1 0.000000725 -0.000000603 0.000000381 6 7 0.000002142 -0.000001379 0.000001441 7 7 0.000000818 -0.000001119 0.000000509 8 7 0.000001686 -0.000000880 0.000001077 9 7 -0.000000603 0.000000593 -0.000000087 10 7 -0.000003107 0.000002693 -0.000001165 11 6 0.000001889 -0.000001477 0.000000900 12 6 0.000000782 -0.000001035 0.000001225 13 6 0.000000692 -0.000000432 0.000000807 14 6 0.000000489 -0.000000486 0.000000132 15 6 0.000000907 -0.000000845 -0.000000247 16 6 0.000001275 -0.000001317 -0.000000237 17 6 0.000001601 -0.000001532 -0.000000576 18 6 0.000001458 -0.000001709 -0.000001071 19 6 0.000001039 -0.000001406 -0.000001105 20 6 0.000000936 -0.000000875 -0.000000405 21 6 0.000000185 -0.000000088 0.000000026 22 6 -0.000000245 0.000000137 0.000000012 23 6 -0.000000756 0.000000721 0.000000546 24 6 -0.000000818 0.000000874 0.000000081 25 6 -0.000001346 0.000001259 -0.000000225 26 6 -0.000001641 0.000001596 0.000000089 27 6 -0.000002075 0.000001955 -0.000000214 28 6 -0.000002268 0.000002020 -0.000000692 29 6 -0.000001993 0.000001645 -0.000000916 30 6 -0.000001545 0.000001301 -0.000000698 31 6 -0.000002727 0.000002392 -0.000000941 32 1 0.000002054 -0.000001738 0.000000822 33 1 0.000001327 -0.000000879 0.000001575 34 1 0.000001366 -0.000001267 0.000000076 35 1 0.000001700 -0.000001957 -0.000001392 36 1 -0.000000014 -0.000000076 -0.000000358 37 1 -0.000000787 0.000000941 0.000000808 38 1 -0.000001495 0.000001530 0.000000426 39 1 -0.000002295 0.000002198 0.000000006 40 1 -0.000002132 0.000001727 -0.000001331 41 1 -0.000001322 0.000001060 -0.000000892 42 1 0.000000508 -0.000000323 0.000000489 43 1 0.000000473 -0.000000213 0.000001129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 RMS 0.000001226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000051 Search for a local minimum. Step number 23 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 23 DE= -2.27D-11 DEPred=-7.92D-12 R= 2.87D+00 Trust test= 2.87D+00 RLast= 3.52D-05 DXMaxT set to 1.72D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 ITU= -1 1 0 Eigenvalues --- 0.00177 0.00407 0.00619 0.00955 0.01139 Eigenvalues --- 0.01265 0.01531 0.01560 0.01660 0.01798 Eigenvalues --- 0.01810 0.01829 0.02000 0.02041 0.02047 Eigenvalues --- 0.02088 0.02119 0.02127 0.02133 0.02169 Eigenvalues --- 0.02173 0.02194 0.02206 0.02212 0.02225 Eigenvalues --- 0.02260 0.02296 0.02321 0.02442 0.02466 Eigenvalues --- 0.02479 0.02884 0.03618 0.04545 0.05167 Eigenvalues --- 0.05532 0.06363 0.06801 0.07009 0.07431 Eigenvalues --- 0.08409 0.08464 0.09224 0.12767 0.13918 Eigenvalues --- 0.15229 0.15773 0.15887 0.15977 0.15995 Eigenvalues --- 0.16003 0.16005 0.16010 0.16037 0.16200 Eigenvalues --- 0.16338 0.17529 0.20296 0.21354 0.22074 Eigenvalues --- 0.22840 0.22966 0.23386 0.23630 0.23782 Eigenvalues --- 0.23992 0.24335 0.24760 0.24867 0.24976 Eigenvalues --- 0.24989 0.25160 0.25400 0.26011 0.26076 Eigenvalues --- 0.26340 0.30011 0.32037 0.33248 0.34110 Eigenvalues --- 0.34217 0.34675 0.34853 0.35027 0.35066 Eigenvalues --- 0.35142 0.35191 0.35291 0.35439 0.35585 Eigenvalues --- 0.35778 0.36210 0.36254 0.37857 0.39899 Eigenvalues --- 0.40048 0.41434 0.41559 0.41765 0.42305 Eigenvalues --- 0.43386 0.44026 0.44685 0.44982 0.45246 Eigenvalues --- 0.46148 0.46340 0.46671 0.46798 0.49043 Eigenvalues --- 0.49484 0.50963 0.51220 0.51834 0.52324 Eigenvalues --- 0.53253 0.54258 0.54588 0.54919 0.56168 Eigenvalues --- 0.58916 0.65450 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=-5.37046542D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76573712D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000411 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 3.37950 -0.00000 0.00000 0.00000 0.00000 3.37950 R2 3.19963 0.00000 0.00000 0.00000 0.00000 3.19963 R3 2.54831 0.00000 0.00000 0.00000 0.00000 2.54831 R4 2.58758 -0.00000 0.00000 -0.00000 -0.00000 2.58758 R5 1.82705 0.00000 0.00000 0.00000 0.00000 1.82705 R6 2.67906 0.00000 0.00000 0.00000 0.00000 2.67906 R7 2.57164 -0.00000 0.00000 -0.00000 -0.00000 2.57164 R8 2.49725 -0.00000 0.00000 0.00000 0.00000 2.49725 R9 2.57335 0.00000 0.00000 0.00000 0.00000 2.57335 R10 2.50358 0.00000 0.00000 -0.00000 -0.00000 2.50358 R11 2.55315 -0.00000 0.00000 -0.00000 -0.00000 2.55315 R12 2.72566 0.00000 0.00000 0.00000 0.00000 2.72566 R13 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R14 2.54060 0.00000 0.00000 0.00000 0.00000 2.54060 R15 2.20852 -0.00000 0.00000 -0.00000 -0.00000 2.20852 R16 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R17 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R20 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R21 2.95156 -0.00000 0.00000 -0.00000 -0.00000 2.95156 R22 2.78977 0.00000 0.00000 0.00000 0.00000 2.78977 R23 2.63819 0.00000 0.00000 0.00000 0.00000 2.63819 R24 2.63529 -0.00000 0.00000 -0.00000 -0.00000 2.63529 R25 2.62387 0.00000 0.00000 0.00000 0.00000 2.62387 R26 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R27 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R28 2.60134 -0.00000 0.00000 -0.00000 -0.00000 2.60134 R29 2.05710 -0.00000 0.00000 0.00000 0.00000 2.05710 R30 2.58452 0.00000 0.00000 0.00000 0.00000 2.58452 R31 2.61005 0.00000 0.00000 0.00000 0.00000 2.61005 R32 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 R33 2.64641 0.00000 0.00000 0.00000 0.00000 2.64641 R34 2.04382 0.00000 0.00000 0.00000 0.00000 2.04382 R35 2.76956 0.00000 0.00000 -0.00000 -0.00000 2.76956 R36 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R37 2.65177 0.00000 0.00000 -0.00000 -0.00000 2.65177 R38 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R39 2.05095 0.00000 0.00000 0.00000 0.00000 2.05095 R40 2.65204 0.00000 0.00000 -0.00000 -0.00000 2.65204 R41 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R42 2.65287 -0.00000 0.00000 -0.00000 -0.00000 2.65287 R43 2.69263 0.00000 0.00000 0.00000 0.00000 2.69263 R44 2.61545 0.00000 0.00000 0.00000 0.00000 2.61545 R45 2.04976 0.00000 0.00000 0.00000 0.00000 2.04977 R46 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.54859 0.00000 0.00000 0.00000 0.00000 1.54859 A2 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A3 1.78245 0.00000 0.00000 0.00000 0.00000 1.78245 A4 1.77449 0.00000 0.00000 0.00000 0.00000 1.77449 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10346 0.00000 0.00000 -0.00000 -0.00000 2.10346 A7 2.25592 -0.00000 0.00000 -0.00000 -0.00000 2.25592 A8 1.95412 0.00000 0.00000 0.00000 0.00000 1.95412 A9 2.02237 -0.00000 0.00000 -0.00000 -0.00000 2.02237 A10 2.14662 0.00000 0.00000 0.00000 0.00000 2.14662 A11 2.11415 0.00000 0.00000 0.00000 0.00000 2.11415 A12 1.92979 -0.00000 0.00000 -0.00000 -0.00000 1.92979 A13 2.21802 -0.00000 0.00000 0.00000 0.00000 2.21802 A14 2.13537 0.00000 0.00000 -0.00000 -0.00000 2.13536 A15 1.94593 -0.00000 0.00000 -0.00000 -0.00000 1.94592 A16 1.88103 0.00000 0.00000 0.00000 0.00000 1.88103 A17 1.91240 0.00000 0.00000 0.00000 0.00000 1.91240 A18 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A19 1.88534 0.00000 0.00000 0.00000 0.00000 1.88534 A20 1.91244 -0.00000 0.00000 0.00000 0.00000 1.91244 A21 1.81953 0.00000 0.00000 -0.00000 -0.00000 1.81953 A22 1.94054 0.00000 0.00000 0.00000 0.00000 1.94054 A23 1.95763 0.00000 0.00000 0.00000 0.00000 1.95763 A24 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A25 1.93666 -0.00000 0.00000 -0.00000 -0.00000 1.93666 A26 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A28 2.11743 -0.00000 0.00000 -0.00000 -0.00000 2.11743 A29 2.06881 0.00000 0.00000 -0.00000 -0.00000 2.06881 A30 2.08043 -0.00000 0.00000 0.00000 0.00000 2.08043 A31 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A32 2.07710 -0.00000 0.00000 -0.00000 -0.00000 2.07710 A33 2.06828 -0.00000 0.00000 0.00000 0.00000 2.06828 A34 2.08723 -0.00000 0.00000 0.00000 0.00000 2.08723 A35 2.12687 0.00000 0.00000 -0.00000 -0.00000 2.12687 A36 2.05387 -0.00000 0.00000 -0.00000 -0.00000 2.05387 A37 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A38 2.15322 -0.00000 0.00000 0.00000 0.00000 2.15322 A39 2.11926 0.00000 0.00000 0.00000 0.00000 2.11926 A40 2.06122 0.00000 0.00000 -0.00000 -0.00000 2.06122 A41 2.10518 0.00000 0.00000 0.00000 0.00000 2.10519 A42 2.11499 -0.00000 0.00000 -0.00000 -0.00000 2.11499 A43 2.23367 0.00000 0.00000 0.00000 0.00000 2.23367 A44 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 A45 2.00599 -0.00000 0.00000 -0.00000 -0.00000 2.00599 A46 1.96624 -0.00000 0.00000 -0.00000 -0.00000 1.96624 A47 2.18542 0.00000 0.00000 0.00000 0.00000 2.18542 A48 2.13011 -0.00000 0.00000 -0.00000 -0.00000 2.13011 A49 1.95131 -0.00000 0.00000 -0.00000 -0.00000 1.95131 A50 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A51 2.23286 -0.00000 0.00000 -0.00000 -0.00000 2.23286 A52 2.00433 -0.00000 0.00000 -0.00000 -0.00000 2.00433 A53 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18244 0.00000 0.00000 0.00000 0.00000 2.18244 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.08586 0.00000 0.00000 -0.00000 -0.00000 2.08586 A57 2.07646 -0.00000 0.00000 -0.00000 -0.00000 2.07646 A58 2.10788 0.00000 0.00000 0.00000 0.00000 2.10788 A59 2.10246 -0.00000 0.00000 -0.00000 -0.00000 2.10246 A60 2.07283 0.00000 0.00000 -0.00000 -0.00000 2.07283 A61 2.09105 0.00000 0.00000 0.00000 0.00000 2.09105 A62 2.10157 -0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.09056 -0.00000 0.00000 -0.00000 -0.00000 2.09056 A64 2.09199 -0.00000 0.00000 -0.00000 -0.00000 2.09199 A65 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A66 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A67 2.09143 0.00000 0.00000 0.00000 0.00000 2.09143 A68 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A69 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A70 2.10756 -0.00000 0.00000 0.00000 0.00000 2.10756 A71 2.07482 -0.00000 0.00000 -0.00000 -0.00000 2.07482 A72 2.10081 0.00000 0.00000 -0.00000 -0.00000 2.10081 A73 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 A74 3.14170 -0.00000 0.00000 -0.00000 -0.00000 3.14170 D1 -0.01421 0.00000 0.00000 0.00000 0.00000 -0.01420 D2 3.07111 0.00000 0.00000 0.00000 0.00000 3.07111 D3 0.00503 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D4 3.13694 -0.00000 0.00000 -0.00000 -0.00000 3.13694 D5 -2.98059 0.00000 0.00000 -0.00000 -0.00000 -2.98059 D6 -0.93792 -0.00000 0.00000 -0.00000 -0.00000 -0.93792 D7 1.20584 0.00000 0.00000 0.00000 0.00000 1.20584 D8 0.00371 0.00000 0.00000 0.00000 0.00000 0.00371 D9 3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D10 -0.01251 -0.00000 0.00000 -0.00001 -0.00001 -0.01252 D11 3.13290 0.00000 0.00000 0.00000 0.00000 3.13290 D12 -0.01378 -0.00000 0.00000 -0.00001 -0.00001 -0.01379 D13 -3.02982 -0.00000 0.00000 -0.00000 -0.00000 -3.02983 D14 0.00625 0.00000 0.00000 0.00000 0.00000 0.00625 D15 -3.12550 0.00000 0.00000 0.00000 0.00000 -3.12549 D16 0.01750 0.00000 0.00000 0.00001 0.00001 0.01751 D17 -3.12769 0.00000 0.00000 0.00000 0.00000 -3.12769 D18 3.01934 0.00000 0.00000 0.00001 0.00001 3.01934 D19 -0.12586 -0.00000 0.00000 -0.00000 -0.00000 -0.12586 D20 1.72076 -0.00000 0.00000 -0.00000 -0.00000 1.72076 D21 -0.39631 -0.00000 0.00000 -0.00000 -0.00000 -0.39631 D22 -2.47621 -0.00000 0.00000 -0.00000 -0.00000 -2.47621 D23 -1.26804 0.00000 0.00000 0.00000 0.00000 -1.26804 D24 2.89807 0.00000 0.00000 0.00000 0.00000 2.89807 D25 0.81817 0.00000 0.00000 0.00000 0.00000 0.81817 D26 0.01964 -0.00000 0.00000 -0.00000 -0.00000 0.01964 D27 -3.06771 -0.00000 0.00000 -0.00000 -0.00000 -3.06771 D28 -0.01613 -0.00000 0.00000 0.00000 0.00000 -0.01613 D29 3.13191 0.00000 0.00000 0.00000 0.00000 3.13191 D30 1.18839 -0.00000 0.00000 -0.00000 -0.00000 1.18839 D31 -0.88322 -0.00000 0.00000 -0.00000 -0.00000 -0.88322 D32 -2.98399 -0.00000 0.00000 -0.00000 -0.00000 -2.98400 D33 -3.00452 -0.00000 0.00000 -0.00000 -0.00000 -3.00453 D34 1.20705 -0.00000 0.00000 -0.00000 -0.00000 1.20705 D35 -0.89372 -0.00000 0.00000 -0.00000 -0.00000 -0.89373 D36 -0.91379 -0.00000 0.00000 -0.00000 -0.00000 -0.91379 D37 -2.98540 0.00000 0.00000 -0.00000 -0.00000 -2.98540 D38 1.19701 -0.00000 0.00000 -0.00000 -0.00000 1.19701 D39 -0.08806 0.00000 0.00000 -0.00000 -0.00000 -0.08806 D40 -3.10488 0.00000 0.00000 0.00000 0.00000 -3.10488 D41 1.90584 0.00000 0.00000 -0.00000 -0.00000 1.90584 D42 -1.11097 0.00000 0.00000 -0.00000 -0.00000 -1.11097 D43 -2.25956 -0.00000 0.00000 -0.00000 -0.00000 -2.25956 D44 1.00681 -0.00000 0.00000 -0.00000 -0.00000 1.00681 D45 0.21022 -0.00000 0.00000 0.00000 0.00000 0.21022 D46 -2.95413 -0.00000 0.00000 0.00000 0.00000 -2.95413 D47 -1.81699 0.00000 0.00000 0.00000 0.00000 -1.81699 D48 1.30185 -0.00000 0.00000 0.00000 0.00000 1.30185 D49 2.37170 0.00000 0.00000 0.00000 0.00000 2.37170 D50 -0.79265 0.00000 0.00000 0.00000 0.00000 -0.79265 D51 -3.03783 0.00000 0.00000 0.00000 0.00000 -3.03783 D52 0.04157 0.00000 0.00000 0.00000 0.00000 0.04157 D53 -0.01755 -0.00000 0.00000 -0.00000 -0.00000 -0.01755 D54 3.06185 -0.00000 0.00000 -0.00000 -0.00000 3.06185 D55 -0.00927 0.00000 0.00000 0.00000 0.00000 -0.00927 D56 3.06848 -0.00000 0.00000 -0.00000 -0.00000 3.06848 D57 -3.02759 0.00000 0.00000 0.00000 0.00000 -3.02758 D58 0.05017 -0.00000 0.00000 0.00000 0.00000 0.05017 D59 -3.13776 0.00000 0.00000 0.00000 0.00000 -3.13776 D60 -0.03939 0.00000 0.00000 0.00000 0.00000 -0.03939 D61 0.06433 0.00000 0.00000 0.00000 0.00000 0.06433 D62 -3.12049 0.00000 0.00000 0.00000 0.00000 -3.12049 D63 -3.12205 -0.00000 0.00000 -0.00000 -0.00000 -3.12205 D64 0.06308 -0.00000 0.00000 -0.00000 -0.00000 0.06308 D65 0.06323 -0.00000 0.00000 -0.00000 -0.00000 0.06323 D66 -3.03483 -0.00000 0.00000 -0.00000 -0.00000 -3.03483 D67 -0.03026 -0.00000 0.00000 -0.00000 -0.00000 -0.03026 D68 3.06569 0.00000 0.00000 -0.00000 -0.00000 3.06569 D69 3.05015 -0.00000 0.00000 -0.00000 -0.00000 3.05015 D70 -0.02601 0.00000 0.00000 0.00000 0.00000 -0.02600 D71 0.03612 0.00000 0.00000 -0.00000 -0.00000 0.03612 D72 3.11644 -0.00000 0.00000 -0.00000 -0.00000 3.11644 D73 -3.08313 0.00000 0.00000 0.00000 0.00000 -3.08313 D74 -0.00281 0.00000 0.00000 -0.00000 -0.00000 -0.00281 D75 0.00505 0.00000 0.00000 0.00000 0.00000 0.00505 D76 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D77 -3.12595 0.00000 0.00000 0.00000 0.00000 -3.12595 D78 0.00884 -0.00000 0.00000 -0.00000 -0.00000 0.00884 D79 -3.09427 -0.00000 0.00000 -0.00000 -0.00000 -3.09427 D80 0.04487 -0.00000 0.00000 -0.00000 -0.00000 0.04487 D81 0.05446 0.00000 0.00000 -0.00000 -0.00000 0.05446 D82 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0.00000 -0.00000 -0.00000 -3.14117 D101 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D102 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D103 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D104 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D105 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D106 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-7.232778D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.187250 5.354284 7.778001 2 9 0 0.038904 7.363996 1.078412 3 9 0 2.836552 10.169292 4.825005 4 8 0 2.574464 5.935246 5.054795 5 1 0 1.623974 5.758225 5.054700 6 7 0 4.935244 6.175025 1.639256 7 7 0 4.790696 8.218632 2.630911 8 7 0 4.642705 7.222811 3.547879 9 7 0 1.779345 7.734080 8.789483 10 7 0 0.066368 9.104822 16.075208 11 6 0 4.966385 7.529654 1.513042 12 6 0 4.719400 6.021726 2.933954 13 6 0 4.286750 7.529724 4.911515 14 6 0 2.768985 7.335608 5.159762 15 6 0 1.976632 8.100136 4.051969 16 6 0 1.294232 7.382821 3.067692 17 6 0 0.698257 8.070473 2.018953 18 6 0 0.721750 9.465289 1.943836 19 6 0 1.426030 10.145964 2.911111 20 6 0 2.052713 9.487499 3.932980 21 6 0 2.380224 7.854018 6.486233 22 6 0 2.095778 7.134166 7.630154 23 6 0 1.812709 5.509360 9.421926 24 6 0 1.631157 6.848305 9.789945 25 6 0 1.296358 7.312244 11.139247 26 6 0 1.189978 6.419749 12.216195 27 6 0 0.873703 6.875026 13.484952 28 6 0 0.656994 8.244695 13.700763 29 6 0 0.762249 9.146290 12.629868 30 6 0 1.078929 8.679908 11.365842 31 6 0 0.332435 8.717668 15.005079 32 1 0 5.132579 8.029330 0.568670 33 1 0 4.615689 5.090302 3.471232 34 1 0 1.265426 6.300023 3.069540 35 1 0 0.154838 9.959385 1.156773 36 1 0 2.325138 8.931705 6.598456 37 1 0 1.731111 4.630930 10.047580 38 1 0 1.359287 5.357800 12.069530 39 1 0 0.794070 6.179963 14.313586 40 1 0 0.594736 10.204535 12.799003 41 1 0 1.162922 9.368722 10.532437 42 1 0 4.573937 8.561562 5.105738 43 1 0 4.828119 6.865005 5.589789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317023 0.000000 3 F 5.685603 5.452841 0.000000 4 O 2.811281 4.927679 4.248369 0.000000 5 H 2.810127 4.571851 4.580461 0.966834 0.000000 6 N 6.775638 5.069748 5.523375 4.158928 4.775300 7 N 6.440105 5.071507 3.526726 4.000094 4.685775 8 N 5.235893 5.226202 3.684425 2.864653 3.678078 9 N 2.617807 7.913704 4.771271 4.220890 4.228090 10 N 9.349242 15.097521 11.635038 11.738240 11.622283 11 C 7.190655 4.949386 4.740567 4.561516 5.181989 12 C 5.506546 5.210736 4.931885 3.017647 3.761470 13 C 4.166195 5.724015 3.012952 2.344101 3.201419 14 C 3.334552 4.910353 2.854188 1.417699 1.951980 15 C 4.633290 3.624740 2.370328 2.459636 2.571844 16 C 5.205714 2.352326 3.637488 2.771831 2.587710 17 C 6.539222 1.348508 4.105030 4.158808 3.926730 18 C 7.285982 2.372904 3.642683 5.056859 4.922785 19 C 6.872137 3.608636 2.377626 4.862554 4.887373 20 C 5.646747 4.088184 1.369290 3.761541 3.917851 21 C 2.820386 5.913242 2.885898 2.401756 2.648311 22 C 1.788353 6.870872 4.198761 2.880803 2.957833 23 C 1.693169 8.729278 6.625323 4.453480 4.378381 24 C 2.566955 8.870852 6.093649 4.913771 4.859101 25 C 3.990648 10.139244 7.099618 6.367907 6.288404 26 C 4.671974 11.236850 8.449851 7.310075 7.205066 27 C 6.050401 12.444204 9.470990 8.651203 8.536937 28 C 6.765742 12.668126 9.339894 9.152213 9.048314 29 C 6.320645 11.710505 8.140341 8.424764 8.342944 30 C 5.016050 10.423267 6.934699 7.042663 6.975946 31 C 8.184335 13.995379 10.583559 10.572450 10.461186 32 H 8.234396 5.162173 5.288436 5.572652 6.131288 33 H 4.951288 5.642893 5.549249 2.718124 3.450195 34 H 4.890173 2.569238 4.530048 2.405802 2.088771 35 H 8.317350 2.599158 4.548800 6.102693 5.916244 36 H 3.769387 6.177012 2.222228 3.379914 3.598026 37 H 2.425344 9.527812 7.692252 5.228804 5.119680 38 H 4.370671 11.250463 8.821333 7.142591 7.031233 39 H 6.733243 13.309472 10.493791 9.431590 9.305566 40 H 7.160412 12.072691 8.283214 9.061948 8.989062 41 H 4.975127 9.729385 6.001394 6.617082 6.576767 42 H 4.808731 6.182236 2.383719 3.301215 4.069838 43 H 3.747631 6.598341 3.933134 2.495923 3.431884 6 7 8 9 10 6 N 0.000000 7 N 2.276094 0.000000 8 N 2.196879 1.361760 0.000000 9 N 7.969699 6.872484 5.994550 0.000000 10 N 15.514071 14.277736 13.469180 7.608878 0.000000 11 C 1.360852 1.324835 2.083142 7.946421 15.444999 12 C 1.321489 2.218855 1.351071 6.772245 14.277562 13 C 3.600477 2.435100 1.442359 4.622497 12.038298 14 C 4.293436 3.355910 2.474210 3.783258 11.383375 15 C 4.275584 3.154743 2.851622 4.755728 12.215432 16 C 4.093430 3.621411 3.386510 5.753052 13.178332 17 C 4.657139 4.140592 4.314489 6.864546 14.108419 18 C 5.354637 4.310748 4.793282 7.139921 14.151154 19 C 5.449821 3.887685 4.392868 6.363746 13.275019 20 C 4.954052 3.286633 3.461960 5.170573 12.309579 21 C 5.730649 4.561450 3.761803 2.383359 9.943183 22 C 6.698760 5.781962 4.812449 1.343156 8.906230 23 C 8.412092 7.894710 6.741604 2.313110 7.761651 24 C 8.820659 7.944322 6.940681 1.344426 6.858934 25 C 10.236435 9.242496 8.296680 2.435696 5.393508 26 C 11.223126 10.396097 9.365145 3.717146 4.833642 27 C 12.542194 11.617156 10.633520 4.858559 3.511867 28 C 12.964062 11.816505 10.954961 5.063701 2.593579 29 C 12.125834 10.819800 10.061820 4.216322 3.515159 30 C 10.758814 9.502053 8.714595 2.832455 4.835697 31 C 14.363012 13.162262 12.332090 6.457137 1.168699 32 H 2.150242 2.098941 3.125081 8.883305 16.348575 33 H 2.152877 3.243951 2.134058 6.581656 13.988313 34 H 3.940672 4.037448 3.533605 5.919323 13.358595 35 H 6.116081 5.166670 5.774701 8.114756 14.943153 36 H 6.245447 4.725343 4.194932 2.555933 9.743759 37 H 9.129656 8.788609 7.579007 3.348832 7.688913 38 H 11.056489 10.442531 9.320817 4.072084 5.635359 39 H 13.333716 12.514555 11.480416 5.822522 3.491084 40 H 12.633959 11.177656 10.529008 4.856202 3.496007 41 H 10.174418 8.770266 8.093075 2.467777 5.656358 42 H 4.224050 2.507858 2.055214 4.697281 11.871925 43 H 4.011766 3.254023 2.081298 4.504260 11.731797 11 12 13 14 15 11 C 0.000000 12 C 2.086585 0.000000 13 C 3.465764 2.524280 0.000000 14 C 4.262016 3.237997 1.550135 0.000000 15 C 3.963612 3.618359 2.529987 1.561899 0.000000 16 C 3.990389 3.688121 3.518015 2.560055 1.396070 17 C 4.331899 4.604800 4.640755 3.833095 2.401724 18 C 4.684996 5.368395 5.026207 4.366794 2.807597 19 C 4.618852 5.277892 4.362344 3.841622 2.406270 20 C 4.263653 4.485627 3.127513 2.578502 1.394533 21 C 5.614808 4.631169 2.493942 1.476283 2.479738 22 C 6.768741 5.493197 3.513947 2.568390 3.708193 23 C 8.750869 7.127774 5.526894 4.734521 5.964514 24 C 8.949586 7.564727 5.596033 4.792777 5.883094 25 C 10.304377 8.983847 6.911903 6.158200 7.163313 26 C 11.403974 9.938574 8.011267 7.288712 8.372401 27 C 12.669065 11.262374 9.251019 8.550615 9.575933 28 C 12.946917 11.720448 9.536099 8.845091 9.739689 29 C 11.994669 10.928527 8.637613 7.944057 8.726368 30 C 10.654251 9.561156 7.298724 6.571062 7.391531 31 C 14.315024 13.123476 10.905405 10.236070 11.093031 32 H 1.081266 3.129817 4.452564 5.210177 4.700892 33 H 3.147687 1.080266 2.851910 3.361971 4.044870 34 H 4.199020 3.467819 3.746123 2.775276 2.170573 35 H 5.401991 6.284803 6.088845 5.453613 3.893315 36 H 5.899438 5.256334 2.942660 2.194167 2.701400 37 H 9.576426 7.840145 6.427555 5.681834 6.931307 38 H 11.365190 9.756532 8.032713 7.324198 8.496046 39 H 13.530846 12.038658 10.120257 9.435481 10.506488 40 H 12.395128 11.481635 9.110327 8.444886 9.102128 41 H 9.959818 9.032601 6.688422 5.964783 6.653413 42 H 3.758498 3.344932 1.088526 2.182598 2.840658 43 H 4.132885 2.788620 1.093155 2.155556 3.467191 16 17 18 19 20 16 C 0.000000 17 C 1.388490 0.000000 18 C 2.434638 1.397035 0.000000 19 C 2.770713 2.373449 1.376572 0.000000 20 C 2.398684 2.739710 2.393459 1.367671 0.000000 21 C 3.617710 4.778332 5.097068 4.352585 3.048708 22 C 4.639005 5.857927 6.297325 5.638160 4.382822 23 C 6.644920 7.912352 8.530030 8.002395 6.783194 24 C 6.751882 7.921636 8.320881 7.631185 6.437941 25 C 8.071864 9.171282 9.461573 8.703391 7.565322 26 C 9.199646 10.341684 10.724548 10.026215 8.875081 27 C 10.438103 11.529484 11.829198 11.081977 9.972725 28 C 10.686959 11.683182 11.820295 10.982842 9.944957 29 C 9.737969 10.665505 10.690869 9.792557 8.798726 30 C 8.401671 9.374468 9.461427 8.587914 7.539754 31 C 12.050231 13.007388 13.088413 12.227020 11.231356 32 H 4.625580 4.665643 4.838230 4.868847 4.788571 33 H 4.055929 5.131940 6.052786 6.003947 5.110518 34 H 1.083182 2.135394 3.403190 3.852552 3.394901 35 H 3.404191 2.146310 1.088572 2.174499 3.395870 36 H 3.991003 4.935617 4.951874 3.984888 2.736401 37 H 7.515491 8.795232 9.490022 9.024293 7.815243 38 H 9.227027 10.431187 10.945667 10.334777 9.150886 39 H 11.321093 12.439502 12.798801 12.089043 10.967267 40 H 10.156268 10.989741 10.881051 9.922947 9.013668 41 H 7.725508 8.624429 8.600467 7.665373 6.660231 42 H 4.037267 4.978986 5.064947 4.151631 2.930749 43 H 4.372352 5.591045 6.075913 5.432699 4.162375 21 22 23 24 25 21 C 0.000000 22 C 1.381178 0.000000 23 C 3.799709 2.435276 0.000000 24 C 3.533705 2.227618 1.400419 0.000000 25 C 4.808204 3.603404 2.542873 1.465588 0.000000 26 C 6.025470 4.728915 3.004088 2.502997 1.402740 27 C 7.225656 5.986591 4.388047 3.771940 2.423247 28 C 7.427758 6.336849 5.208279 4.265372 2.799931 29 C 6.483213 5.551943 4.962017 3.755116 2.423003 30 C 5.117230 4.168772 3.790728 2.478544 1.403256 31 C 8.803980 7.746377 6.607272 5.690239 4.224809 32 H 6.528686 7.738736 9.785291 9.934117 11.268003 33 H 4.661080 5.274843 6.591135 7.205840 8.646007 34 H 3.915542 4.710041 6.424755 6.752645 8.133003 35 H 6.147199 7.324874 9.532262 9.294622 10.390391 36 H 1.084913 2.085222 4.466208 3.873985 4.929485 37 H 4.846941 3.499017 1.081545 2.234528 2.927489 38 H 6.200535 4.837970 2.690422 2.737157 2.165465 39 H 8.160012 6.875551 5.041395 4.648734 3.407459 40 H 6.968785 6.196554 5.910395 4.625244 3.407698 41 H 4.488643 3.779776 4.068186 2.668903 2.148285 42 H 2.686775 3.814631 5.964042 5.791113 6.979008 43 H 2.788180 3.420705 5.061200 5.278461 6.593167 26 27 28 29 30 26 C 0.000000 27 C 1.384576 0.000000 28 C 2.412144 1.403399 0.000000 29 C 2.790717 2.429451 1.403840 0.000000 30 C 2.417385 2.791119 2.412322 1.384037 0.000000 31 C 3.713985 2.449304 1.424880 2.451547 3.715202 32 H 12.401600 13.649204 13.875485 12.877106 11.551374 33 H 9.485637 10.838001 11.413358 10.732224 9.365832 34 H 9.147750 10.438625 10.824733 9.987707 8.632918 35 H 11.658103 12.728474 12.670596 11.517898 10.330348 36 H 6.257596 7.332149 7.327854 6.234308 4.934005 37 H 2.862794 4.193642 5.249644 5.291065 4.307827 38 H 1.085317 2.131005 3.389439 3.875963 3.407372 39 H 2.147856 1.084476 2.158115 3.411014 3.875573 40 H 3.875381 3.410862 2.158245 1.084689 2.147762 41 H 3.395912 3.875502 3.399660 2.146912 1.084474 42 H 8.160708 9.313827 9.450783 8.454786 7.170634 43 H 7.572555 8.830125 9.224409 8.443830 7.121312 31 32 33 34 35 31 C 0.000000 32 H 15.229086 0.000000 33 H 12.827067 4.162923 0.000000 34 H 12.213622 4.919321 3.584556 0.000000 35 H 13.904998 5.371115 6.997420 4.275864 0.000000 36 H 8.642220 6.712252 5.457337 4.527913 5.947962 37 H 6.575295 10.628680 7.195844 7.189978 10.484442 38 H 4.578273 12.395345 9.198176 9.049665 11.904351 39 H 2.670434 14.531535 11.547673 11.254562 13.703809 40 H 2.673264 13.225149 11.372368 10.505118 11.653117 41 H 4.595443 10.808737 8.949139 8.069837 9.448185 42 H 10.770871 4.602209 3.837056 4.495209 6.089062 43 H 10.596755 5.163330 2.771819 4.400414 7.146074 36 37 38 39 40 36 H 0.000000 37 H 5.544906 0.000000 38 H 6.605930 2.180567 0.000000 39 H 8.333035 4.634258 2.455851 0.000000 40 H 6.562101 6.318761 4.960595 4.304750 0.000000 41 H 4.125280 4.796311 4.299850 4.959972 2.481681 42 H 2.724392 6.924834 8.312188 10.234445 8.815880 43 H 3.399054 5.869792 7.502767 9.635739 9.002597 41 42 43 41 H 0.000000 42 H 6.460309 0.000000 43 H 6.643195 1.782475 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): 0.3453459 0.0570129 0.0542849 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 2809.6029094982 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14576.chk" B after Tr= 0.000002 -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= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2686. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1710 194. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2686. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2373 1799. Error on total polarization charges = 0.00790 SCF Done: E(RM06L) = -1754.61121754 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000233 0.000000284 0.000000768 2 9 0.000001900 -0.000002033 -0.000000650 3 9 0.000000435 -0.000000525 -0.000000544 4 8 0.000000700 -0.000000511 0.000000712 5 1 0.000000726 -0.000000657 0.000000390 6 7 0.000001428 -0.000001491 0.000001290 7 7 0.000001865 -0.000001012 0.000000745 8 7 0.000000655 -0.000000823 0.000000761 9 7 -0.000000701 0.000000519 0.000000001 10 7 -0.000003099 0.000002695 -0.000001161 11 6 0.000001660 -0.000001491 0.000001026 12 6 0.000002098 -0.000001091 0.000001383 13 6 0.000000598 -0.000000397 0.000000661 14 6 0.000000491 -0.000000550 0.000000202 15 6 0.000000909 -0.000001015 -0.000000199 16 6 0.000001201 -0.000001354 -0.000000215 17 6 0.000001588 -0.000001627 -0.000000555 18 6 0.000001390 -0.000001814 -0.000001128 19 6 0.000001042 -0.000000979 -0.000001084 20 6 0.000000932 -0.000001030 -0.000000592 21 6 0.000000121 -0.000000098 0.000000103 22 6 -0.000000109 0.000000118 0.000000141 23 6 -0.000000563 0.000000804 0.000000511 24 6 -0.000000891 0.000000849 -0.000000081 25 6 -0.000001342 0.000001206 -0.000000240 26 6 -0.000001635 0.000001599 0.000000063 27 6 -0.000002066 0.000001902 -0.000000253 28 6 -0.000002262 0.000002023 -0.000000677 29 6 -0.000001986 0.000001671 -0.000000954 30 6 -0.000001543 0.000001323 -0.000000679 31 6 -0.000002737 0.000002378 -0.000000979 32 1 0.000002001 -0.000001743 0.000000842 33 1 0.000001360 -0.000000865 0.000001551 34 1 0.000001364 -0.000001286 0.000000127 35 1 0.000001701 -0.000001935 -0.000001402 36 1 -0.000000018 -0.000000061 -0.000000371 37 1 -0.000000753 0.000001048 0.000000720 38 1 -0.000001501 0.000001596 0.000000448 39 1 -0.000002291 0.000002215 -0.000000019 40 1 -0.000002129 0.000001709 -0.000001336 41 1 -0.000001330 0.000001041 -0.000000855 42 1 0.000000525 -0.000000376 0.000000501 43 1 0.000000500 -0.000000216 0.000001029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003099 RMS 0.000001226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000065 Search for a local minimum. Step number 24 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 24 DE= -2.09D-11 DEPred=-7.23D-12 R= 2.89D+00 Trust test= 2.89D+00 RLast= 2.63D-05 DXMaxT set to 1.72D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00176 0.00414 0.00615 0.00962 0.01136 Eigenvalues --- 0.01263 0.01531 0.01561 0.01650 0.01799 Eigenvalues --- 0.01810 0.01830 0.02003 0.02041 0.02048 Eigenvalues --- 0.02088 0.02119 0.02127 0.02129 0.02169 Eigenvalues --- 0.02173 0.02194 0.02206 0.02212 0.02226 Eigenvalues --- 0.02262 0.02295 0.02319 0.02444 0.02466 Eigenvalues --- 0.02485 0.02860 0.03602 0.04567 0.05182 Eigenvalues --- 0.05532 0.06384 0.06806 0.07025 0.07409 Eigenvalues --- 0.08409 0.08463 0.09224 0.12769 0.13822 Eigenvalues --- 0.15201 0.15786 0.15883 0.15977 0.15995 Eigenvalues --- 0.16003 0.16005 0.16010 0.16036 0.16195 Eigenvalues --- 0.16330 0.17525 0.20303 0.21404 0.22077 Eigenvalues --- 0.22877 0.22976 0.23395 0.23626 0.23779 Eigenvalues --- 0.23991 0.24327 0.24749 0.24870 0.24981 Eigenvalues --- 0.24990 0.25176 0.25410 0.25992 0.26077 Eigenvalues --- 0.26339 0.30218 0.32092 0.33246 0.34111 Eigenvalues --- 0.34187 0.34689 0.34857 0.35028 0.35065 Eigenvalues --- 0.35142 0.35190 0.35291 0.35451 0.35587 Eigenvalues --- 0.35778 0.36199 0.36286 0.37901 0.39860 Eigenvalues --- 0.40073 0.41437 0.41567 0.41755 0.42305 Eigenvalues --- 0.43389 0.43982 0.44724 0.44982 0.45251 Eigenvalues --- 0.46098 0.46335 0.46668 0.46781 0.49048 Eigenvalues --- 0.49450 0.50975 0.51236 0.51766 0.52360 Eigenvalues --- 0.53241 0.54362 0.54623 0.54941 0.56166 Eigenvalues --- 0.58938 0.65505 1.22483 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-6.92762070D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76247061D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000382 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 3.37950 -0.00000 0.00000 -0.00000 -0.00000 3.37950 R2 3.19963 -0.00000 0.00000 -0.00000 -0.00000 3.19962 R3 2.54831 0.00000 0.00000 0.00000 0.00000 2.54831 R4 2.58758 0.00000 0.00000 0.00000 0.00000 2.58758 R5 1.82705 0.00000 0.00000 -0.00000 -0.00000 1.82705 R6 2.67906 0.00000 0.00000 0.00000 0.00000 2.67906 R7 2.57164 0.00000 0.00000 0.00000 0.00000 2.57164 R8 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R9 2.57335 -0.00000 0.00000 -0.00000 -0.00000 2.57335 R10 2.50358 -0.00000 0.00000 0.00000 0.00000 2.50358 R11 2.55315 0.00000 0.00000 0.00000 0.00000 2.55315 R12 2.72566 0.00000 0.00000 0.00000 0.00000 2.72566 R13 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R14 2.54060 -0.00000 0.00000 -0.00000 -0.00000 2.54060 R15 2.20852 -0.00000 0.00000 0.00000 0.00000 2.20852 R16 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R17 2.04141 -0.00000 0.00000 -0.00000 -0.00000 2.04141 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R20 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R21 2.95156 -0.00000 0.00000 -0.00000 -0.00000 2.95156 R22 2.78977 0.00000 0.00000 0.00000 0.00000 2.78977 R23 2.63819 0.00000 0.00000 0.00000 0.00000 2.63819 R24 2.63529 0.00000 0.00000 0.00000 0.00000 2.63529 R25 2.62387 -0.00000 0.00000 -0.00000 -0.00000 2.62387 R26 2.04692 0.00000 0.00000 -0.00000 -0.00000 2.04692 R27 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R28 2.60134 0.00000 0.00000 0.00000 0.00000 2.60134 R29 2.05710 0.00000 0.00000 -0.00000 -0.00000 2.05710 R30 2.58452 0.00000 0.00000 0.00000 0.00000 2.58452 R31 2.61005 -0.00000 0.00000 -0.00000 -0.00000 2.61005 R32 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 R33 2.64641 -0.00000 0.00000 -0.00000 -0.00000 2.64641 R34 2.04382 -0.00000 0.00000 -0.00000 -0.00000 2.04382 R35 2.76956 -0.00000 0.00000 -0.00000 -0.00000 2.76956 R36 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R37 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R38 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R39 2.05095 -0.00000 0.00000 -0.00000 -0.00000 2.05095 R40 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R41 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R42 2.65287 -0.00000 0.00000 -0.00000 -0.00000 2.65287 R43 2.69263 -0.00000 0.00000 -0.00000 -0.00000 2.69263 R44 2.61545 -0.00000 0.00000 -0.00000 -0.00000 2.61545 R45 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R46 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.54859 -0.00000 0.00000 -0.00000 -0.00000 1.54859 A2 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A3 1.78245 -0.00000 0.00000 -0.00000 -0.00000 1.78245 A4 1.77449 -0.00000 0.00000 -0.00000 -0.00000 1.77449 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10346 -0.00000 0.00000 0.00000 0.00000 2.10346 A7 2.25592 0.00000 0.00000 0.00000 0.00000 2.25592 A8 1.95412 -0.00000 0.00000 -0.00000 -0.00000 1.95412 A9 2.02237 0.00000 0.00000 0.00000 0.00000 2.02237 A10 2.14662 -0.00000 0.00000 -0.00000 -0.00000 2.14662 A11 2.11415 -0.00000 0.00000 -0.00000 -0.00000 2.11415 A12 1.92979 -0.00000 0.00000 -0.00000 -0.00000 1.92979 A13 2.21802 -0.00000 0.00000 -0.00000 -0.00000 2.21802 A14 2.13536 0.00000 0.00000 0.00000 0.00000 2.13537 A15 1.94592 0.00000 0.00000 0.00000 0.00000 1.94593 A16 1.88103 -0.00000 0.00000 -0.00000 -0.00000 1.88103 A17 1.91240 -0.00000 0.00000 -0.00000 -0.00000 1.91240 A18 1.92671 -0.00000 0.00000 0.00000 0.00000 1.92671 A19 1.88534 -0.00000 0.00000 -0.00000 -0.00000 1.88534 A20 1.91244 0.00000 0.00000 -0.00000 -0.00000 1.91244 A21 1.81953 0.00000 0.00000 0.00000 0.00000 1.81953 A22 1.94054 -0.00000 0.00000 -0.00000 -0.00000 1.94054 A23 1.95763 -0.00000 0.00000 -0.00000 -0.00000 1.95763 A24 1.89845 0.00000 0.00000 0.00000 0.00000 1.89846 A25 1.93666 -0.00000 0.00000 -0.00000 -0.00000 1.93666 A26 1.90901 0.00000 0.00000 -0.00000 -0.00000 1.90901 A27 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A28 2.11743 0.00000 0.00000 0.00000 0.00000 2.11743 A29 2.06881 0.00000 0.00000 -0.00000 -0.00000 2.06881 A30 2.08043 -0.00000 0.00000 -0.00000 -0.00000 2.08043 A31 2.12401 -0.00000 0.00000 -0.00000 -0.00000 2.12401 A32 2.07710 0.00000 0.00000 0.00000 0.00000 2.07710 A33 2.06828 -0.00000 0.00000 -0.00000 -0.00000 2.06828 A34 2.08723 -0.00000 0.00000 -0.00000 -0.00000 2.08723 A35 2.12687 0.00000 0.00000 0.00000 0.00000 2.12687 A36 2.05387 0.00000 0.00000 0.00000 0.00000 2.05387 A37 2.07521 0.00000 0.00000 -0.00000 -0.00000 2.07521 A38 2.15322 -0.00000 0.00000 -0.00000 -0.00000 2.15322 A39 2.11926 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A40 2.06122 0.00000 0.00000 -0.00000 -0.00000 2.06122 A41 2.10519 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A42 2.11499 0.00000 0.00000 0.00000 0.00000 2.11499 A43 2.23367 -0.00000 0.00000 -0.00000 -0.00000 2.23367 A44 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 A45 2.00599 0.00000 0.00000 0.00000 0.00000 2.00599 A46 1.96624 0.00000 0.00000 0.00000 0.00000 1.96624 A47 2.18542 -0.00000 0.00000 -0.00000 -0.00000 2.18542 A48 2.13011 -0.00000 0.00000 -0.00000 -0.00000 2.13011 A49 1.95131 0.00000 0.00000 0.00000 0.00000 1.95131 A50 2.09897 -0.00000 0.00000 -0.00000 -0.00000 2.09897 A51 2.23286 -0.00000 0.00000 -0.00000 -0.00000 2.23286 A52 2.00433 0.00000 0.00000 0.00000 0.00000 2.00433 A53 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18244 -0.00000 0.00000 -0.00000 -0.00000 2.18244 A55 2.12087 -0.00000 0.00000 -0.00000 -0.00000 2.12087 A56 2.08586 0.00000 0.00000 0.00000 0.00000 2.08586 A57 2.07646 -0.00000 0.00000 0.00000 0.00000 2.07646 A58 2.10788 0.00000 0.00000 0.00000 0.00000 2.10788 A59 2.10246 -0.00000 0.00000 0.00000 0.00000 2.10246 A60 2.07283 -0.00000 0.00000 -0.00000 -0.00000 2.07283 A61 2.09105 0.00000 0.00000 -0.00000 -0.00000 2.09105 A62 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A63 2.09056 0.00000 0.00000 0.00000 0.00000 2.09056 A64 2.09199 -0.00000 0.00000 0.00000 0.00000 2.09199 A65 2.09428 0.00000 0.00000 -0.00000 -0.00000 2.09428 A66 2.09692 -0.00000 0.00000 -0.00000 -0.00000 2.09692 A67 2.09143 -0.00000 0.00000 -0.00000 -0.00000 2.09143 A68 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A69 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A70 2.10756 0.00000 0.00000 0.00000 0.00000 2.10756 A71 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A72 2.10081 -0.00000 0.00000 -0.00000 -0.00000 2.10081 A73 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 A74 3.14170 0.00000 0.00000 0.00000 0.00000 3.14170 D1 -0.01420 -0.00000 0.00000 -0.00000 -0.00000 -0.01421 D2 3.07111 -0.00000 0.00000 -0.00000 -0.00000 3.07111 D3 0.00502 0.00000 0.00000 0.00000 0.00000 0.00503 D4 3.13694 0.00000 0.00000 0.00000 0.00000 3.13694 D5 -2.98059 -0.00000 0.00000 0.00000 0.00000 -2.98059 D6 -0.93792 0.00000 0.00000 0.00000 0.00000 -0.93792 D7 1.20584 0.00000 0.00000 0.00000 0.00000 1.20584 D8 0.00371 -0.00000 0.00000 -0.00000 -0.00000 0.00371 D9 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D10 -0.01252 0.00000 0.00000 0.00001 0.00001 -0.01251 D11 3.13290 -0.00000 0.00000 -0.00000 -0.00000 3.13290 D12 -0.01379 0.00000 0.00000 0.00001 0.00001 -0.01378 D13 -3.02983 0.00000 0.00000 0.00001 0.00001 -3.02982 D14 0.00625 -0.00000 0.00000 -0.00000 -0.00000 0.00624 D15 -3.12549 -0.00000 0.00000 -0.00000 -0.00000 -3.12550 D16 0.01751 -0.00000 0.00000 -0.00001 -0.00001 0.01750 D17 -3.12769 -0.00000 0.00000 -0.00000 -0.00000 -3.12769 D18 3.01934 -0.00000 0.00000 -0.00001 -0.00001 3.01934 D19 -0.12586 0.00000 0.00000 0.00000 0.00000 -0.12586 D20 1.72076 0.00000 0.00000 0.00000 0.00000 1.72076 D21 -0.39631 0.00000 0.00000 0.00000 0.00000 -0.39631 D22 -2.47621 0.00000 0.00000 0.00000 0.00000 -2.47621 D23 -1.26804 -0.00000 0.00000 -0.00000 -0.00000 -1.26804 D24 2.89807 -0.00000 0.00000 -0.00000 -0.00000 2.89807 D25 0.81817 -0.00000 0.00000 -0.00000 -0.00000 0.81817 D26 0.01964 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0.04487 D81 0.05446 -0.00000 0.00000 0.00000 0.00000 0.05446 D82 -3.08958 -0.00000 0.00000 0.00000 0.00000 -3.08958 D83 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D84 0.00424 0.00000 0.00000 0.00000 0.00000 0.00424 D85 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D88 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D89 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D90 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D91 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D94 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D95 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D96 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D100 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D101 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D102 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D103 0.00064 -0.00000 0.00000 0.00000 0.00000 0.00064 D104 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D105 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D106 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-8.795475D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.187243 5.354283 7.778000 2 9 0 0.038903 7.363993 1.078413 3 9 0 2.836552 10.169291 4.825004 4 8 0 2.574462 5.935244 5.054797 5 1 0 1.623972 5.758224 5.054700 6 7 0 4.935239 6.175033 1.639252 7 7 0 4.790704 8.218636 2.630917 8 7 0 4.642707 7.222812 3.547880 9 7 0 1.779343 7.734080 8.789482 10 7 0 0.066372 9.104823 16.075209 11 6 0 4.966386 7.529662 1.513045 12 6 0 4.719403 6.021729 2.933950 13 6 0 4.286751 7.529720 4.911516 14 6 0 2.768985 7.335606 5.159762 15 6 0 1.976633 8.100134 4.051969 16 6 0 1.294232 7.382818 3.067693 17 6 0 0.698257 8.070470 2.018953 18 6 0 0.721751 9.465286 1.943835 19 6 0 1.426031 10.145962 2.911110 20 6 0 2.052714 9.487496 3.932978 21 6 0 2.380223 7.854018 6.486233 22 6 0 2.095775 7.134166 7.630154 23 6 0 1.812705 5.509360 9.421925 24 6 0 1.631155 6.848305 9.789944 25 6 0 1.296356 7.312245 11.139247 26 6 0 1.189978 6.419750 12.216195 27 6 0 0.873704 6.875026 13.484952 28 6 0 0.656996 8.244696 13.700763 29 6 0 0.762250 9.146290 12.629868 30 6 0 1.078928 8.679909 11.365841 31 6 0 0.332438 8.717669 15.005079 32 1 0 5.132579 8.029341 0.568674 33 1 0 4.615691 5.090303 3.471226 34 1 0 1.265425 6.300020 3.069542 35 1 0 0.154839 9.959381 1.156771 36 1 0 2.325139 8.931705 6.598456 37 1 0 1.731106 4.630931 10.047580 38 1 0 1.359287 5.357801 12.069530 39 1 0 0.794072 6.179964 14.313586 40 1 0 0.594737 10.204535 12.799003 41 1 0 1.162921 9.368723 10.532437 42 1 0 4.573940 8.561557 5.105744 43 1 0 4.828118 6.864998 5.589788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317019 0.000000 3 F 5.685603 5.452842 0.000000 4 O 2.811279 4.927678 4.248369 0.000000 5 H 2.810125 4.571848 4.580461 0.966834 0.000000 6 N 6.775643 5.069741 5.523369 4.158932 4.775302 7 N 6.440108 5.071519 3.526724 4.000100 4.685782 8 N 5.235897 5.226204 3.684423 2.864658 3.678082 9 N 2.617807 7.913703 4.771271 4.220889 4.228090 10 N 9.349242 15.097521 11.635037 11.738238 11.622283 11 C 7.190659 4.949388 4.740560 4.561521 5.181992 12 C 5.506554 5.210736 4.931884 3.017655 3.761477 13 C 4.166196 5.724016 3.012954 2.344102 3.201420 14 C 3.334551 4.910353 2.854189 1.417699 1.951980 15 C 4.633288 3.624740 2.370328 2.459636 2.571843 16 C 5.205710 2.352326 3.637489 2.771830 2.587708 17 C 6.539217 1.348508 4.105030 4.158807 3.926728 18 C 7.285979 2.372904 3.642683 5.056858 4.922783 19 C 6.872136 3.608636 2.377626 4.862554 4.887372 20 C 5.646746 4.088184 1.369290 3.761541 3.917851 21 C 2.820386 5.913241 2.885898 2.401756 2.648311 22 C 1.788353 6.870870 4.198761 2.880802 2.957833 23 C 1.693168 8.729275 6.625323 4.453478 4.378380 24 C 2.566955 8.870850 6.093648 4.913769 4.859101 25 C 3.990648 10.139243 7.099618 6.367905 6.288404 26 C 4.671973 11.236848 8.449850 7.310073 7.205066 27 C 6.050400 12.444203 9.470989 8.651201 8.536937 28 C 6.765742 12.668125 9.339894 9.152211 9.048314 29 C 6.320644 11.710505 8.140341 8.424763 8.342944 30 C 5.016050 10.423266 6.934699 7.042662 6.975946 31 C 8.184335 13.995379 10.583558 10.572449 10.461186 32 H 8.234398 5.162176 5.288428 5.572656 6.131291 33 H 4.951298 5.642890 5.549249 2.718131 3.450202 34 H 4.890168 2.569238 4.530049 2.405801 2.088769 35 H 8.317347 2.599158 4.548800 6.102692 5.916242 36 H 3.769387 6.177012 2.222227 3.379914 3.598027 37 H 2.425344 9.527808 7.692251 5.228802 5.119679 38 H 4.370670 11.250461 8.821332 7.142589 7.031233 39 H 6.733242 13.309470 10.493790 9.431588 9.305566 40 H 7.160412 12.072691 8.283214 9.061947 8.989062 41 H 4.975127 9.729385 6.001395 6.617081 6.576768 42 H 4.808729 6.182241 2.383724 3.301215 4.069839 43 H 3.747632 6.598339 3.933138 2.495921 3.431883 6 7 8 9 10 6 N 0.000000 7 N 2.276094 0.000000 8 N 2.196879 1.361760 0.000000 9 N 7.969700 6.872483 5.994551 0.000000 10 N 15.514071 14.277732 13.469179 7.608877 0.000000 11 C 1.360852 1.324835 2.083142 7.946419 15.444996 12 C 1.321488 2.218855 1.351071 6.772249 14.277564 13 C 3.600476 2.435100 1.442359 4.622497 12.038296 14 C 4.293435 3.355913 2.474211 3.783258 11.383375 15 C 4.275579 3.154748 2.851622 4.755728 12.215433 16 C 4.093425 3.621421 3.386513 5.753051 13.178331 17 C 4.657132 4.140601 4.314490 6.864544 14.108419 18 C 5.354627 4.310754 4.793282 7.139920 14.151155 19 C 5.449812 3.887689 4.392868 6.363746 13.275020 20 C 4.954044 3.286634 3.461959 5.170574 12.309580 21 C 5.730648 4.561450 3.761804 2.383359 9.943183 22 C 6.698761 5.781963 4.812450 1.343156 8.906229 23 C 8.412096 7.894711 6.741605 2.313110 7.761650 24 C 8.820661 7.944321 6.940682 1.344426 6.858934 25 C 10.236436 9.242494 8.296681 2.435696 5.393507 26 C 11.223128 10.396095 9.365144 3.717146 4.833642 27 C 12.542195 11.617154 10.633519 4.858558 3.511867 28 C 12.964062 11.816502 10.954961 5.063701 2.593579 29 C 12.125834 10.819797 10.061820 4.216322 3.515159 30 C 10.758814 9.502051 8.714595 2.832454 4.835697 31 C 14.363012 13.162259 12.332089 6.457137 1.168699 32 H 2.150242 2.098941 3.125081 8.883302 16.348570 33 H 2.152877 3.243951 2.134058 6.581663 13.988319 34 H 3.940672 4.037459 3.533608 5.919321 13.358594 35 H 6.116070 5.166677 5.774701 8.114755 14.943155 36 H 6.245444 4.725341 4.194931 2.555933 9.743759 37 H 9.129660 8.788610 7.579008 3.348831 7.688912 38 H 11.056492 10.442530 9.320817 4.072084 5.635359 39 H 13.333718 12.514552 11.480415 5.822521 3.491084 40 H 12.633958 11.177653 10.529008 4.856202 3.496007 41 H 10.174418 8.770264 8.093076 2.467777 5.656358 42 H 4.224050 2.507858 2.055214 4.697278 11.871919 43 H 4.011766 3.254022 2.081297 4.504262 11.731798 11 12 13 14 15 11 C 0.000000 12 C 2.086585 0.000000 13 C 3.465763 2.524281 0.000000 14 C 4.262016 3.238000 1.550135 0.000000 15 C 3.963610 3.618359 2.529988 1.561899 0.000000 16 C 3.990390 3.688123 3.518016 2.560055 1.396070 17 C 4.331898 4.604799 4.640756 3.833095 2.401724 18 C 4.684992 5.368393 5.026209 4.366794 2.807597 19 C 4.618845 5.277890 4.362347 3.841622 2.406271 20 C 4.263647 4.485625 3.127514 2.578502 1.394533 21 C 5.614806 4.631172 2.493942 1.476283 2.479738 22 C 6.768741 5.493202 3.513947 2.568390 3.708193 23 C 8.750870 7.127779 5.526893 4.734520 5.964512 24 C 8.949585 7.564731 5.596032 4.792776 5.883093 25 C 10.304376 8.983850 6.911901 6.158199 7.163313 26 C 11.403973 9.938578 8.011265 7.288710 8.372401 27 C 12.669063 11.262377 9.251016 8.550614 9.575933 28 C 12.946914 11.720451 9.536098 8.845091 9.739690 29 C 11.994666 10.928530 8.637613 7.944057 8.726369 30 C 10.654248 9.561159 7.298724 6.571062 7.391532 31 C 14.315021 13.123479 10.905403 10.236069 11.093031 32 H 1.081266 3.129817 4.452564 5.210176 4.700889 33 H 3.147687 1.080266 2.851911 3.361974 4.044870 34 H 4.199025 3.467823 3.746124 2.775275 2.170573 35 H 5.401986 6.284801 6.088847 5.453612 3.893315 36 H 5.899434 5.256335 2.942659 2.194167 2.701400 37 H 9.576427 7.840150 6.427553 5.681833 6.931305 38 H 11.365189 9.756536 8.032710 7.324197 8.496045 39 H 13.530844 12.038661 10.120254 9.435480 10.506487 40 H 12.395125 11.481638 9.110327 8.444887 9.102129 41 H 9.959816 9.032604 6.688422 5.964783 6.653413 42 H 3.758498 3.344932 1.088526 2.182598 2.840661 43 H 4.132885 2.788619 1.093155 2.155556 3.467191 16 17 18 19 20 16 C 0.000000 17 C 1.388490 0.000000 18 C 2.434639 1.397035 0.000000 19 C 2.770714 2.373450 1.376572 0.000000 20 C 2.398684 2.739710 2.393459 1.367671 0.000000 21 C 3.617710 4.778331 5.097067 4.352585 3.048709 22 C 4.639003 5.857926 6.297324 5.638160 4.382821 23 C 6.644918 7.912350 8.530028 8.002394 6.783193 24 C 6.751880 7.921634 8.320879 7.631184 6.437941 25 C 8.071863 9.171280 9.461573 8.703391 7.565322 26 C 9.199645 10.341683 10.724547 10.026215 8.875081 27 C 10.438102 11.529483 11.829197 11.081977 9.972726 28 C 10.686958 11.683181 11.820295 10.982843 9.944958 29 C 9.737968 10.665504 10.690870 9.792558 8.798727 30 C 8.401671 9.374468 9.461427 8.587915 7.539755 31 C 12.050231 13.007388 13.088414 12.227021 11.231357 32 H 4.625581 4.665642 4.838224 4.868839 4.788562 33 H 4.055929 5.131938 6.052783 6.003945 5.110517 34 H 1.083182 2.135394 3.403191 3.852553 3.394901 35 H 3.404191 2.146310 1.088572 2.174499 3.395870 36 H 3.991004 4.935617 4.951875 3.984889 2.736401 37 H 7.515488 8.795229 9.490019 9.024292 7.815242 38 H 9.227026 10.431185 10.945665 10.334776 9.150885 39 H 11.321092 12.439501 12.798801 12.089043 10.967268 40 H 10.156268 10.989742 10.881052 9.922949 9.013669 41 H 7.725507 8.624429 8.600467 7.665374 6.660232 42 H 4.037271 4.978991 5.064953 4.151637 2.930755 43 H 4.372351 5.591044 6.075914 5.432701 4.162377 21 22 23 24 25 21 C 0.000000 22 C 1.381178 0.000000 23 C 3.799709 2.435276 0.000000 24 C 3.533705 2.227618 1.400419 0.000000 25 C 4.808204 3.603403 2.542872 1.465588 0.000000 26 C 6.025469 4.728915 3.004087 2.502996 1.402740 27 C 7.225655 5.986591 4.388046 3.771939 2.423247 28 C 7.427758 6.336849 5.208279 4.265371 2.799930 29 C 6.483213 5.551943 4.962017 3.755116 2.423003 30 C 5.117230 4.168772 3.790728 2.478544 1.403256 31 C 8.803979 7.746377 6.607272 5.690239 4.224809 32 H 6.528683 7.738734 9.785291 9.934115 11.268001 33 H 4.661084 5.274849 6.591143 7.205847 8.646014 34 H 3.915541 4.710039 6.424752 6.752643 8.133001 35 H 6.147199 7.324872 9.532260 9.294620 10.390390 36 H 1.084913 2.085222 4.466207 3.873985 4.929485 37 H 4.846940 3.499017 1.081545 2.234528 2.927488 38 H 6.200534 4.837970 2.690421 2.737157 2.165465 39 H 8.160011 6.875550 5.041395 4.648733 3.407459 40 H 6.968785 6.196554 5.910395 4.625244 3.407698 41 H 4.488644 3.779776 4.068186 2.668903 2.148285 42 H 2.686774 3.814628 5.964038 5.791109 6.979004 43 H 2.788182 3.420707 5.061200 5.278462 6.593167 26 27 28 29 30 26 C 0.000000 27 C 1.384576 0.000000 28 C 2.412144 1.403399 0.000000 29 C 2.790717 2.429451 1.403840 0.000000 30 C 2.417385 2.791119 2.412321 1.384037 0.000000 31 C 3.713984 2.449304 1.424880 2.451547 3.715201 32 H 12.401598 13.649201 13.875481 12.877101 11.551370 33 H 9.485643 10.838008 11.413364 10.732230 9.365838 34 H 9.147748 10.438623 10.824731 9.987706 8.632916 35 H 11.658102 12.728474 12.670597 11.517899 10.330349 36 H 6.257595 7.332149 7.327854 6.234308 4.934005 37 H 2.862793 4.193641 5.249643 5.291065 4.307827 38 H 1.085317 2.131005 3.389439 3.875963 3.407372 39 H 2.147856 1.084476 2.158115 3.411014 3.875573 40 H 3.875381 3.410862 2.158245 1.084689 2.147761 41 H 3.395912 3.875502 3.399660 2.146912 1.084473 42 H 8.160702 9.313821 9.450778 8.454782 7.170630 43 H 7.572554 8.830124 9.224409 8.443832 7.121314 31 32 33 34 35 31 C 0.000000 32 H 15.229082 0.000000 33 H 12.827073 4.162923 0.000000 34 H 12.213621 4.919326 3.584558 0.000000 35 H 13.905000 5.371109 6.997416 4.275864 0.000000 36 H 8.642220 6.712246 5.457340 4.527913 5.947962 37 H 6.575295 10.628681 7.195852 7.189975 10.484440 38 H 4.578273 12.395344 9.198182 9.049662 11.904350 39 H 2.670434 14.531532 11.547679 11.254560 13.703809 40 H 2.673264 13.225144 11.372373 10.505117 11.653118 41 H 4.595443 10.808732 8.949145 8.069836 9.448186 42 H 10.770865 4.602209 3.837056 4.495213 6.089068 43 H 10.596755 5.163330 2.771818 4.400412 7.146075 36 37 38 39 40 36 H 0.000000 37 H 5.544906 0.000000 38 H 6.605930 2.180567 0.000000 39 H 8.333035 4.634257 2.455851 0.000000 40 H 6.562101 6.318760 4.960595 4.304750 0.000000 41 H 4.125281 4.796310 4.299850 4.959972 2.481680 42 H 2.724390 6.924829 8.312182 10.234439 8.815876 43 H 3.399057 5.869790 7.502765 9.635737 9.002600 41 42 43 41 H 0.000000 42 H 6.460307 0.000000 43 H 6.643198 1.782475 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): 0.3453460 0.0570128 0.0542849 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 2809.6028881110 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14576.chk" B after Tr= -0.000002 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= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2297. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2482 1693. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1789. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 3175 3052. Error on total polarization charges = 0.00790 SCF Done: E(RM06L) = -1754.61121754 A.U. after 5 cycles NFock= 5 Conv=0.48D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000055 0.000000315 0.000000699 2 9 0.000001878 -0.000002015 -0.000000643 3 9 0.000000416 -0.000000709 -0.000000719 4 8 0.000000838 -0.000000541 0.000000599 5 1 0.000000718 -0.000000611 0.000000381 6 7 0.000002215 -0.000001343 0.000001412 7 7 0.000000721 -0.000001198 0.000000552 8 7 0.000001722 -0.000000832 0.000001148 9 7 -0.000000565 0.000000603 -0.000000240 10 7 -0.000003105 0.000002691 -0.000001172 11 6 0.000001914 -0.000001518 0.000000870 12 6 0.000000686 -0.000000961 0.000001201 13 6 0.000000744 -0.000000444 0.000000731 14 6 0.000000573 -0.000000543 0.000000305 15 6 0.000000852 -0.000000757 -0.000000306 16 6 0.000001301 -0.000001296 -0.000000211 17 6 0.000001576 -0.000001614 -0.000000607 18 6 0.000001492 -0.000001636 -0.000001031 19 6 0.000001068 -0.000001460 -0.000001072 20 6 0.000000894 -0.000000886 -0.000000459 21 6 0.000000148 -0.000000102 0.000000027 22 6 -0.000000277 0.000000237 -0.000000021 23 6 -0.000000778 0.000000704 0.000000545 24 6 -0.000000815 0.000000855 0.000000123 25 6 -0.000001357 0.000001277 -0.000000171 26 6 -0.000001647 0.000001602 0.000000101 27 6 -0.000002074 0.000001954 -0.000000221 28 6 -0.000002267 0.000002008 -0.000000699 29 6 -0.000001986 0.000001645 -0.000000952 30 6 -0.000001548 0.000001319 -0.000000681 31 6 -0.000002735 0.000002401 -0.000000907 32 1 0.000002054 -0.000001738 0.000000824 33 1 0.000001313 -0.000000904 0.000001594 34 1 0.000001367 -0.000001270 0.000000081 35 1 0.000001682 -0.000001957 -0.000001400 36 1 0.000000001 -0.000000115 -0.000000366 37 1 -0.000000792 0.000000885 0.000000843 38 1 -0.000001490 0.000001509 0.000000425 39 1 -0.000002296 0.000002194 0.000000016 40 1 -0.000002135 0.000001732 -0.000001325 41 1 -0.000001322 0.000001060 -0.000000899 42 1 0.000000493 -0.000000338 0.000000481 43 1 0.000000466 -0.000000203 0.000001144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003105 RMS 0.000001227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000061 Search for a local minimum. Step number 25 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 25 DE= 1.23D-11 DEPred=-8.80D-12 R=-1.40D+00 Trust test=-1.40D+00 RLast= 2.77D-05 DXMaxT set to 8.58D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00176 0.00406 0.00621 0.00951 0.01138 Eigenvalues --- 0.01267 0.01532 0.01560 0.01656 0.01799 Eigenvalues --- 0.01810 0.01829 0.02001 0.02041 0.02048 Eigenvalues --- 0.02091 0.02119 0.02127 0.02135 0.02169 Eigenvalues --- 0.02173 0.02194 0.02206 0.02212 0.02225 Eigenvalues --- 0.02260 0.02300 0.02316 0.02443 0.02467 Eigenvalues --- 0.02485 0.02983 0.03649 0.04557 0.05173 Eigenvalues --- 0.05533 0.06404 0.06792 0.07015 0.07395 Eigenvalues --- 0.08409 0.08488 0.09226 0.12761 0.13853 Eigenvalues --- 0.15175 0.15773 0.15888 0.15975 0.15995 Eigenvalues --- 0.16003 0.16005 0.16010 0.16035 0.16193 Eigenvalues --- 0.16326 0.17534 0.20308 0.21339 0.22076 Eigenvalues --- 0.22860 0.22970 0.23406 0.23617 0.23784 Eigenvalues --- 0.23990 0.24333 0.24738 0.24873 0.24978 Eigenvalues --- 0.24990 0.25182 0.25418 0.25950 0.26078 Eigenvalues --- 0.26315 0.30184 0.32083 0.33240 0.34120 Eigenvalues --- 0.34198 0.34677 0.34853 0.35029 0.35068 Eigenvalues --- 0.35142 0.35191 0.35289 0.35444 0.35596 Eigenvalues --- 0.35783 0.36199 0.36290 0.37862 0.39843 Eigenvalues --- 0.40088 0.41438 0.41572 0.41822 0.42305 Eigenvalues --- 0.43396 0.43981 0.44734 0.44980 0.45246 Eigenvalues --- 0.46059 0.46346 0.46672 0.46793 0.49017 Eigenvalues --- 0.49406 0.50962 0.51222 0.51753 0.52390 Eigenvalues --- 0.53270 0.54230 0.54648 0.54964 0.56142 Eigenvalues --- 0.58952 0.65473 1.22476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-7.30603546D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76168539D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000409 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 3.37950 0.00000 0.00000 0.00000 0.00000 3.37950 R2 3.19962 0.00000 0.00000 0.00000 0.00000 3.19962 R3 2.54831 0.00000 0.00000 -0.00000 -0.00000 2.54831 R4 2.58758 -0.00000 0.00000 -0.00000 -0.00000 2.58758 R5 1.82705 0.00000 0.00000 0.00000 0.00000 1.82705 R6 2.67906 -0.00000 0.00000 0.00000 0.00000 2.67906 R7 2.57164 -0.00000 0.00000 -0.00000 -0.00000 2.57164 R8 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R9 2.57335 0.00000 0.00000 0.00000 0.00000 2.57335 R10 2.50358 0.00000 0.00000 0.00000 0.00000 2.50358 R11 2.55315 -0.00000 0.00000 -0.00000 -0.00000 2.55315 R12 2.72566 -0.00000 0.00000 -0.00000 -0.00000 2.72566 R13 2.53820 0.00000 0.00000 -0.00000 -0.00000 2.53820 R14 2.54060 0.00000 0.00000 0.00000 0.00000 2.54060 R15 2.20852 -0.00000 0.00000 -0.00000 -0.00000 2.20852 R16 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R17 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R20 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R21 2.95156 0.00000 0.00000 -0.00000 -0.00000 2.95156 R22 2.78977 0.00000 0.00000 -0.00000 -0.00000 2.78977 R23 2.63819 0.00000 0.00000 0.00000 0.00000 2.63819 R24 2.63529 -0.00000 0.00000 -0.00000 -0.00000 2.63529 R25 2.62387 0.00000 0.00000 0.00000 0.00000 2.62387 R26 2.04692 -0.00000 0.00000 0.00000 0.00000 2.04692 R27 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R28 2.60134 -0.00000 0.00000 -0.00000 -0.00000 2.60134 R29 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R30 2.58452 -0.00000 0.00000 -0.00000 -0.00000 2.58452 R31 2.61005 -0.00000 0.00000 -0.00000 -0.00000 2.61005 R32 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R33 2.64641 0.00000 0.00000 0.00000 0.00000 2.64641 R34 2.04382 0.00000 0.00000 0.00000 0.00000 2.04382 R35 2.76956 0.00000 0.00000 0.00000 0.00000 2.76956 R36 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R37 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R38 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R39 2.05095 0.00000 0.00000 0.00000 0.00000 2.05095 R40 2.65204 0.00000 0.00000 -0.00000 -0.00000 2.65204 R41 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R42 2.65287 0.00000 0.00000 0.00000 0.00000 2.65287 R43 2.69263 0.00000 0.00000 0.00000 0.00000 2.69263 R44 2.61545 0.00000 0.00000 0.00000 0.00000 2.61545 R45 2.04976 0.00000 0.00000 0.00000 0.00000 2.04977 R46 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.54859 0.00000 0.00000 0.00000 0.00000 1.54859 A2 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89204 A3 1.78245 0.00000 0.00000 0.00000 0.00000 1.78245 A4 1.77449 0.00000 0.00000 0.00000 0.00000 1.77449 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10346 0.00000 0.00000 -0.00000 -0.00000 2.10346 A7 2.25592 -0.00000 0.00000 -0.00000 -0.00000 2.25592 A8 1.95412 0.00000 0.00000 0.00000 0.00000 1.95412 A9 2.02237 -0.00000 0.00000 -0.00000 -0.00000 2.02237 A10 2.14662 0.00000 0.00000 0.00000 0.00000 2.14662 A11 2.11415 0.00000 0.00000 0.00000 0.00000 2.11415 A12 1.92979 0.00000 0.00000 0.00000 0.00000 1.92979 A13 2.21802 -0.00000 0.00000 0.00000 0.00000 2.21802 A14 2.13537 -0.00000 0.00000 -0.00000 -0.00000 2.13536 A15 1.94593 -0.00000 0.00000 -0.00000 -0.00000 1.94592 A16 1.88103 0.00000 0.00000 0.00000 0.00000 1.88103 A17 1.91240 0.00000 0.00000 0.00000 0.00000 1.91240 A18 1.92671 0.00000 0.00000 -0.00000 -0.00000 1.92671 A19 1.88534 0.00000 0.00000 0.00000 0.00000 1.88534 A20 1.91244 -0.00000 0.00000 0.00000 0.00000 1.91244 A21 1.81953 -0.00000 0.00000 -0.00000 -0.00000 1.81953 A22 1.94054 0.00000 0.00000 0.00000 0.00000 1.94054 A23 1.95763 0.00000 0.00000 0.00000 0.00000 1.95763 A24 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A25 1.93666 -0.00000 0.00000 0.00000 0.00000 1.93666 A26 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A28 2.11743 -0.00000 0.00000 -0.00000 -0.00000 2.11743 A29 2.06881 0.00000 0.00000 -0.00000 -0.00000 2.06881 A30 2.08043 -0.00000 0.00000 0.00000 0.00000 2.08043 A31 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A32 2.07710 -0.00000 0.00000 -0.00000 -0.00000 2.07710 A33 2.06828 0.00000 0.00000 0.00000 0.00000 2.06828 A34 2.08723 0.00000 0.00000 0.00000 0.00000 2.08723 A35 2.12687 -0.00000 0.00000 -0.00000 -0.00000 2.12687 A36 2.05387 -0.00000 0.00000 -0.00000 -0.00000 2.05387 A37 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A38 2.15322 0.00000 0.00000 0.00000 0.00000 2.15322 A39 2.11925 0.00000 0.00000 0.00000 0.00000 2.11926 A40 2.06122 -0.00000 0.00000 -0.00000 -0.00000 2.06122 A41 2.10518 0.00000 0.00000 0.00000 0.00000 2.10518 A42 2.11499 -0.00000 0.00000 -0.00000 -0.00000 2.11499 A43 2.23367 0.00000 0.00000 0.00000 0.00000 2.23367 A44 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 A45 2.00599 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09199 A65 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A66 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A67 2.09143 0.00000 0.00000 0.00000 0.00000 2.09143 A68 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A69 2.10192 -0.00000 0.00000 0.00000 0.00000 2.10192 A70 2.10756 -0.00000 0.00000 0.00000 0.00000 2.10756 A71 2.07482 -0.00000 0.00000 -0.00000 -0.00000 2.07482 A72 2.10081 0.00000 0.00000 0.00000 0.00000 2.10081 A73 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 A74 3.14170 -0.00000 0.00000 -0.00000 -0.00000 3.14170 D1 -0.01421 0.00000 0.00000 0.00000 0.00000 -0.01420 D2 3.07111 0.00000 0.00000 0.00000 0.00000 3.07111 D3 0.00503 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D4 3.13694 -0.00000 0.00000 -0.00000 -0.00000 3.13694 D5 -2.98059 0.00000 0.00000 0.00000 0.00000 -2.98059 D6 -0.93792 -0.00000 0.00000 -0.00000 -0.00000 -0.93792 D7 1.20584 0.00000 0.00000 0.00000 0.00000 1.20585 D8 0.00371 0.00000 0.00000 0.00000 0.00000 0.00371 D9 3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D10 -0.01251 -0.00000 0.00000 -0.00001 -0.00001 -0.01252 D11 3.13290 0.00000 0.00000 0.00000 0.00000 3.13290 D12 -0.01378 -0.00000 0.00000 -0.00001 -0.00001 -0.01379 D13 -3.02982 -0.00000 0.00000 -0.00001 -0.00001 -3.02983 D14 0.00624 0.00000 0.00000 0.00001 0.00001 0.00625 D15 -3.12550 0.00000 0.00000 0.00000 0.00000 -3.12549 D16 0.01750 0.00000 0.00000 0.00001 0.00001 0.01751 D17 -3.12769 0.00000 0.00000 0.00000 0.00000 -3.12769 D18 3.01934 0.00000 0.00000 0.00001 0.00001 3.01934 D19 -0.12586 -0.00000 0.00000 -0.00000 -0.00000 -0.12586 D20 1.72076 -0.00000 0.00000 -0.00000 -0.00000 1.72076 D21 -0.39631 -0.00000 0.00000 -0.00000 -0.00000 -0.39631 D22 -2.47621 -0.00000 0.00000 -0.00000 -0.00000 -2.47621 D23 -1.26804 0.00000 0.00000 0.00000 0.00000 -1.26804 D24 2.89807 0.00000 0.00000 0.00000 0.00000 2.89807 D25 0.81817 0.00000 0.00000 0.00000 0.00000 0.81817 D26 0.01964 -0.00000 0.00000 -0.00000 -0.00000 0.01964 D27 -3.06771 -0.00000 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-3.12205 D64 0.06308 -0.00000 0.00000 -0.00000 -0.00000 0.06308 D65 0.06323 -0.00000 0.00000 0.00000 0.00000 0.06323 D66 -3.03483 -0.00000 0.00000 -0.00000 -0.00000 -3.03483 D67 -0.03026 -0.00000 0.00000 -0.00000 -0.00000 -0.03026 D68 3.06569 -0.00000 0.00000 -0.00000 -0.00000 3.06569 D69 3.05015 -0.00000 0.00000 -0.00000 -0.00000 3.05015 D70 -0.02601 0.00000 0.00000 0.00000 0.00000 -0.02601 D71 0.03612 0.00000 0.00000 0.00000 0.00000 0.03612 D72 3.11643 -0.00000 0.00000 -0.00000 -0.00000 3.11643 D73 -3.08313 0.00000 0.00000 0.00000 0.00000 -3.08313 D74 -0.00281 0.00000 0.00000 -0.00000 -0.00000 -0.00281 D75 0.00505 0.00000 0.00000 0.00000 0.00000 0.00505 D76 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D77 -3.12595 0.00000 0.00000 0.00000 0.00000 -3.12595 D78 0.00884 -0.00000 0.00000 -0.00000 -0.00000 0.00884 D79 -3.09427 -0.00000 0.00000 -0.00000 -0.00000 -3.09427 D80 0.04487 -0.00000 0.00000 -0.00000 -0.00000 0.04487 D81 0.05446 0.00000 0.00000 0.00000 0.00000 0.05446 D82 -3.08958 0.00000 0.00000 0.00000 0.00000 -3.08958 D83 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D84 0.00424 0.00000 0.00000 -0.00000 -0.00000 0.00424 D85 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D87 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D88 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D89 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D90 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D91 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D94 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D95 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D96 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D100 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D101 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D102 -0.00085 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D103 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D104 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D105 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D106 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-9.385942D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.187249 5.354284 7.778001 2 9 0 0.038905 7.363996 1.078410 3 9 0 2.836551 10.169292 4.825005 4 8 0 2.574463 5.935247 5.054795 5 1 0 1.623973 5.758225 5.054699 6 7 0 4.935244 6.175024 1.639257 7 7 0 4.790696 8.218632 2.630912 8 7 0 4.642705 7.222811 3.547880 9 7 0 1.779344 7.734081 8.789483 10 7 0 0.066370 9.104821 16.075209 11 6 0 4.966385 7.529653 1.513044 12 6 0 4.719400 6.021726 2.933955 13 6 0 4.286749 7.529724 4.911516 14 6 0 2.768984 7.335609 5.159762 15 6 0 1.976632 8.100136 4.051969 16 6 0 1.294232 7.382821 3.067691 17 6 0 0.698258 8.070473 2.018951 18 6 0 0.721752 9.465290 1.943834 19 6 0 1.426030 10.145965 2.911110 20 6 0 2.052712 9.487499 3.932979 21 6 0 2.380222 7.854019 6.486233 22 6 0 2.095777 7.134167 7.630154 23 6 0 1.812708 5.509360 9.421926 24 6 0 1.631157 6.848305 9.789945 25 6 0 1.296358 7.312244 11.139247 26 6 0 1.189979 6.419749 12.216195 27 6 0 0.873705 6.875025 13.484952 28 6 0 0.656995 8.244694 13.700763 29 6 0 0.762249 9.146289 12.629868 30 6 0 1.078928 8.679908 11.365842 31 6 0 0.332437 8.717668 15.005079 32 1 0 5.132579 8.029329 0.568671 33 1 0 4.615689 5.090302 3.471234 34 1 0 1.265426 6.300023 3.069538 35 1 0 0.154840 9.959385 1.156770 36 1 0 2.325136 8.931706 6.598456 37 1 0 1.731110 4.630931 10.047580 38 1 0 1.359290 5.357800 12.069530 39 1 0 0.794073 6.179962 14.313586 40 1 0 0.594735 10.204534 12.799004 41 1 0 1.162921 9.368722 10.532438 42 1 0 4.573936 8.561562 5.105739 43 1 0 4.828117 6.865006 5.589791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317024 0.000000 3 F 5.685603 5.452841 0.000000 4 O 2.811281 4.927679 4.248369 0.000000 5 H 2.810128 4.571850 4.580460 0.966834 0.000000 6 N 6.775637 5.069747 5.523375 4.158928 4.775298 7 N 6.440104 5.071506 3.526727 4.000093 4.685774 8 N 5.235892 5.226202 3.684425 2.864653 3.678077 9 N 2.617807 7.913706 4.771271 4.220890 4.228091 10 N 9.349242 15.097524 11.635038 11.738239 11.622284 11 C 7.190654 4.949384 4.740567 4.561516 5.181987 12 C 5.506545 5.210736 4.931886 3.017647 3.761469 13 C 4.166194 5.724014 3.012952 2.344101 3.201419 14 C 3.334552 4.910353 2.854188 1.417699 1.951980 15 C 4.633290 3.624740 2.370328 2.459636 2.571844 16 C 5.205714 2.352326 3.637488 2.771831 2.587709 17 C 6.539222 1.348508 4.105030 4.158808 3.926729 18 C 7.285983 2.372904 3.642683 5.056859 4.922785 19 C 6.872138 3.608636 2.377626 4.862554 4.887373 20 C 5.646747 4.088184 1.369290 3.761541 3.917851 21 C 2.820386 5.913242 2.885897 2.401756 2.648312 22 C 1.788353 6.870873 4.198761 2.880803 2.957834 23 C 1.693169 8.729279 6.625323 4.453480 4.378382 24 C 2.566955 8.870853 6.093649 4.913771 4.859103 25 C 3.990648 10.139246 7.099618 6.367907 6.288405 26 C 4.671974 11.236852 8.449850 7.310075 7.205068 27 C 6.050401 12.444207 9.470990 8.651203 8.536939 28 C 6.765742 12.668128 9.339894 9.152213 9.048315 29 C 6.320644 11.710507 8.140341 8.424764 8.342946 30 C 5.016050 10.423269 6.934699 7.042663 6.975947 31 C 8.184335 13.995382 10.583559 10.572450 10.461187 32 H 8.234395 5.162172 5.288437 5.572652 6.131286 33 H 4.951287 5.642893 5.549249 2.718124 3.450194 34 H 4.890174 2.569238 4.530048 2.405802 2.088771 35 H 8.317351 2.599158 4.548800 6.102693 5.916244 36 H 3.769387 6.177012 2.222228 3.379914 3.598027 37 H 2.425344 9.527813 7.692252 5.228803 5.119681 38 H 4.370670 11.250466 8.821333 7.142591 7.031235 39 H 6.733243 13.309474 10.493791 9.431590 9.305568 40 H 7.160412 12.072693 8.283214 9.061948 8.989063 41 H 4.975127 9.729387 6.001395 6.617082 6.576768 42 H 4.808730 6.182236 2.383719 3.301215 4.069838 43 H 3.747629 6.598341 3.933134 2.495923 3.431884 6 7 8 9 10 6 N 0.000000 7 N 2.276094 0.000000 8 N 2.196879 1.361761 0.000000 9 N 7.969698 6.872483 5.994550 0.000000 10 N 15.514070 14.277735 13.469179 7.608878 0.000000 11 C 1.360852 1.324835 2.083142 7.946420 15.444999 12 C 1.321488 2.218855 1.351071 6.772244 14.277560 13 C 3.600477 2.435100 1.442359 4.622496 12.038297 14 C 4.293436 3.355910 2.474210 3.783258 11.383375 15 C 4.275584 3.154743 2.851622 4.755729 12.215433 16 C 4.093429 3.621410 3.386510 5.753053 13.178333 17 C 4.657139 4.140591 4.314489 6.864547 14.108421 18 C 5.354636 4.310747 4.793281 7.139923 14.151157 19 C 5.449822 3.887685 4.392869 6.363748 13.275021 20 C 4.954052 3.286633 3.461960 5.170574 12.309580 21 C 5.730648 4.561450 3.761803 2.383359 9.943183 22 C 6.698759 5.781961 4.812448 1.343156 8.906230 23 C 8.412091 7.894709 6.741602 2.313110 7.761650 24 C 8.820658 7.944321 6.940680 1.344426 6.858934 25 C 10.236434 9.242495 8.296679 2.435696 5.393508 26 C 11.223124 10.396096 9.365143 3.717146 4.833642 27 C 12.542192 11.617155 10.633518 4.858558 3.511867 28 C 12.964061 11.816504 10.954960 5.063701 2.593579 29 C 12.125833 10.819800 10.061819 4.216322 3.515159 30 C 10.758813 9.502052 8.714594 2.832455 4.835697 31 C 14.363010 13.162262 12.332089 6.457137 1.168699 32 H 2.150242 2.098941 3.125082 8.883305 16.348574 33 H 2.152877 3.243951 2.134058 6.581655 13.988311 34 H 3.940671 4.037447 3.533604 5.919324 13.358597 35 H 6.116080 5.166669 5.774701 8.114758 14.943157 36 H 6.245447 4.725343 4.194932 2.555933 9.743759 37 H 9.129654 8.788608 7.579005 3.348832 7.688912 38 H 11.056487 10.442530 9.320815 4.072084 5.635359 39 H 13.333714 12.514553 11.480414 5.822522 3.491084 40 H 12.633958 11.177656 10.529008 4.856202 3.496007 41 H 10.174418 8.770266 8.093075 2.467777 5.656358 42 H 4.224050 2.507858 2.055214 4.697280 11.871924 43 H 4.011766 3.254023 2.081298 4.504258 11.731795 11 12 13 14 15 11 C 0.000000 12 C 2.086585 0.000000 13 C 3.465764 2.524280 0.000000 14 C 4.262016 3.237997 1.550135 0.000000 15 C 3.963612 3.618359 2.529987 1.561899 0.000000 16 C 3.990388 3.688121 3.518014 2.560055 1.396070 17 C 4.331898 4.604799 4.640755 3.833095 2.401724 18 C 4.684996 5.368395 5.026207 4.366794 2.807597 19 C 4.618852 5.277893 4.362344 3.841622 2.406270 20 C 4.263653 4.485627 3.127513 2.578502 1.394533 21 C 5.614808 4.631169 2.493942 1.476283 2.479738 22 C 6.768740 5.493196 3.513947 2.568390 3.708194 23 C 8.750867 7.127772 5.526893 4.734521 5.964514 24 C 8.949585 7.564725 5.596032 4.792777 5.883094 25 C 10.304376 8.983845 6.911901 6.158200 7.163314 26 C 11.403972 9.938572 8.011266 7.288711 8.372402 27 C 12.669063 11.262372 9.251017 8.550615 9.575934 28 C 12.946916 11.720447 9.536098 8.845091 9.739690 29 C 11.994668 10.928525 8.637613 7.944057 8.726369 30 C 10.654250 9.561155 7.298724 6.571063 7.391532 31 C 14.315023 13.123475 10.905403 10.236070 11.093032 32 H 1.081266 3.129817 4.452564 5.210177 4.700892 33 H 3.147687 1.080266 2.851910 3.361971 4.044870 34 H 4.199019 3.467818 3.746123 2.775276 2.170573 35 H 5.401990 6.284803 6.088845 5.453612 3.893316 36 H 5.899438 5.256334 2.942660 2.194167 2.701400 37 H 9.576424 7.840143 6.427554 5.681833 6.931307 38 H 11.365188 9.756530 8.032711 7.324198 8.496047 39 H 13.530844 12.038655 10.120255 9.435480 10.506488 40 H 12.395128 11.481634 9.110326 8.444887 9.102129 41 H 9.959819 9.032600 6.688421 5.964783 6.653414 42 H 3.758498 3.344932 1.088526 2.182598 2.840658 43 H 4.132885 2.788620 1.093155 2.155556 3.467191 16 17 18 19 20 16 C 0.000000 17 C 1.388490 0.000000 18 C 2.434639 1.397035 0.000000 19 C 2.770713 2.373450 1.376572 0.000000 20 C 2.398684 2.739710 2.393459 1.367671 0.000000 21 C 3.617711 4.778332 5.097068 4.352585 3.048709 22 C 4.639006 5.857928 6.297326 5.638161 4.382822 23 C 6.644921 7.912353 8.530031 8.002396 6.783194 24 C 6.751883 7.921637 8.320882 7.631186 6.437942 25 C 8.071865 9.171283 9.461575 8.703392 7.565323 26 C 9.199648 10.341686 10.724550 10.026217 8.875082 27 C 10.438105 11.529486 11.829200 11.081978 9.972726 28 C 10.686961 11.683184 11.820297 10.982844 9.944958 29 C 9.737970 10.665507 10.690871 9.792559 8.798727 30 C 8.401673 9.374470 9.461429 8.587916 7.539755 31 C 12.050233 13.007390 13.088416 12.227022 11.231358 32 H 4.625579 4.665641 4.838229 4.868847 4.788570 33 H 4.055929 5.131940 6.052786 6.003948 5.110518 34 H 1.083182 2.135394 3.403190 3.852552 3.394901 35 H 3.404191 2.146310 1.088572 2.174499 3.395870 36 H 3.991004 4.935617 4.951875 3.984889 2.736401 37 H 7.515492 8.795232 9.490023 9.024294 7.815243 38 H 9.227029 10.431189 10.945668 10.334778 9.150886 39 H 11.321095 12.439504 12.798803 12.089045 10.967268 40 H 10.156270 10.989743 10.881053 9.922949 9.013669 41 H 7.725509 8.624431 8.600469 7.665375 6.660232 42 H 4.037267 4.978986 5.064947 4.151631 2.930749 43 H 4.372352 5.591045 6.075913 5.432699 4.162375 21 22 23 24 25 21 C 0.000000 22 C 1.381178 0.000000 23 C 3.799709 2.435276 0.000000 24 C 3.533705 2.227618 1.400419 0.000000 25 C 4.808204 3.603404 2.542873 1.465588 0.000000 26 C 6.025469 4.728915 3.004088 2.502997 1.402740 27 C 7.225655 5.986591 4.388046 3.771940 2.423247 28 C 7.427758 6.336849 5.208279 4.265372 2.799931 29 C 6.483213 5.551943 4.962017 3.755116 2.423003 30 C 5.117230 4.168772 3.790728 2.478544 1.403256 31 C 8.803980 7.746378 6.607272 5.690239 4.224809 32 H 6.528686 7.738735 9.785290 9.934116 11.268003 33 H 4.661079 5.274842 6.591133 7.205838 8.646005 34 H 3.915543 4.710042 6.424756 6.752646 8.133004 35 H 6.147200 7.324875 9.532263 9.294624 10.390393 36 H 1.084913 2.085222 4.466208 3.873985 4.929485 37 H 4.846941 3.499017 1.081545 2.234528 2.927488 38 H 6.200534 4.837970 2.690422 2.737157 2.165465 39 H 8.160012 6.875551 5.041395 4.648734 3.407459 40 H 6.968785 6.196554 5.910395 4.625244 3.407698 41 H 4.488644 3.779776 4.068186 2.668903 2.148285 42 H 2.686775 3.814630 5.964041 5.791112 6.979007 43 H 2.788180 3.420704 5.061198 5.278459 6.593165 26 27 28 29 30 26 C 0.000000 27 C 1.384576 0.000000 28 C 2.412144 1.403399 0.000000 29 C 2.790717 2.429451 1.403840 0.000000 30 C 2.417385 2.791119 2.412322 1.384037 0.000000 31 C 3.713985 2.449304 1.424880 2.451547 3.715202 32 H 12.401599 13.649203 13.875484 12.877106 11.551374 33 H 9.485634 10.837999 11.413356 10.732223 9.365830 34 H 9.147752 10.438626 10.824735 9.987709 8.632919 35 H 11.658105 12.728476 12.670599 11.517901 10.330351 36 H 6.257595 7.332149 7.327854 6.234308 4.934005 37 H 2.862794 4.193642 5.249644 5.291065 4.307827 38 H 1.085317 2.131005 3.389439 3.875963 3.407372 39 H 2.147856 1.084476 2.158115 3.411014 3.875573 40 H 3.875381 3.410862 2.158245 1.084689 2.147761 41 H 3.395912 3.875502 3.399660 2.146912 1.084473 42 H 8.160706 9.313825 9.450782 8.454785 7.170633 43 H 7.572552 8.830122 9.224406 8.443828 7.121310 31 32 33 34 35 31 C 0.000000 32 H 15.229086 0.000000 33 H 12.827065 4.162923 0.000000 34 H 12.213624 4.919320 3.584556 0.000000 35 H 13.905002 5.371114 6.997420 4.275864 0.000000 36 H 8.642220 6.712252 5.457337 4.527913 5.947962 37 H 6.575295 10.628679 7.195842 7.189979 10.484443 38 H 4.578273 12.395344 9.198173 9.049666 11.904353 39 H 2.670434 14.531534 11.547671 11.254563 13.703812 40 H 2.673264 13.225149 11.372367 10.505119 11.653120 41 H 4.595443 10.808737 8.949139 8.069838 9.448188 42 H 10.770869 4.602210 3.837056 4.495209 6.089061 43 H 10.596752 5.163331 2.771819 4.400414 7.146074 36 37 38 39 40 36 H 0.000000 37 H 5.544906 0.000000 38 H 6.605930 2.180567 0.000000 39 H 8.333035 4.634258 2.455851 0.000000 40 H 6.562101 6.318761 4.960595 4.304750 0.000000 41 H 4.125280 4.796311 4.299850 4.959972 2.481680 42 H 2.724392 6.924833 8.312186 10.234443 8.815879 43 H 3.399054 5.869790 7.502764 9.635736 9.002596 41 42 43 41 H 0.000000 42 H 6.460309 0.000000 43 H 6.643194 1.782475 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): 0.3453460 0.0570129 0.0542849 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 2809.6029440764 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14576.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= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1775. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2901 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1775. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 3294 1775. Error on total polarization charges = 0.00790 SCF Done: E(RM06L) = -1754.61121754 A.U. after 4 cycles NFock= 4 Conv=0.49D-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 -0.000000201 0.000000247 0.000000598 2 9 0.000001910 -0.000002005 -0.000000637 3 9 0.000000405 -0.000000563 -0.000000588 4 8 0.000000667 -0.000000461 0.000000702 5 1 0.000000748 -0.000000666 0.000000407 6 7 0.000001410 -0.000001538 0.000001227 7 7 0.000001882 -0.000001117 0.000000815 8 7 0.000000630 -0.000000788 0.000000643 9 7 -0.000000682 0.000000556 -0.000000126 10 7 -0.000003102 0.000002698 -0.000001155 11 6 0.000001660 -0.000001389 0.000001044 12 6 0.000002131 -0.000001055 0.000001532 13 6 0.000000608 -0.000000404 0.000000626 14 6 0.000000529 -0.000000533 0.000000306 15 6 0.000000805 -0.000000880 -0.000000355 16 6 0.000001246 -0.000001281 -0.000000143 17 6 0.000001618 -0.000001637 -0.000000535 18 6 0.000001453 -0.000001667 -0.000001058 19 6 0.000001047 -0.000001343 -0.000001058 20 6 0.000000883 -0.000000990 -0.000000617 21 6 0.000000127 -0.000000110 -0.000000013 22 6 -0.000000127 0.000000202 0.000000189 23 6 -0.000000566 0.000000755 0.000000616 24 6 -0.000000908 0.000000909 -0.000000040 25 6 -0.000001356 0.000001251 -0.000000204 26 6 -0.000001636 0.000001580 0.000000082 27 6 -0.000002081 0.000001951 -0.000000212 28 6 -0.000002262 0.000002027 -0.000000684 29 6 -0.000001989 0.000001656 -0.000000927 30 6 -0.000001543 0.000001333 -0.000000687 31 6 -0.000002730 0.000002370 -0.000000993 32 1 0.000002005 -0.000001745 0.000000820 33 1 0.000001358 -0.000000871 0.000001543 34 1 0.000001355 -0.000001269 0.000000123 35 1 0.000001694 -0.000001958 -0.000001390 36 1 -0.000000008 -0.000000096 -0.000000364 37 1 -0.000000764 0.000000947 0.000000787 38 1 -0.000001493 0.000001548 0.000000430 39 1 -0.000002291 0.000002206 -0.000000015 40 1 -0.000002129 0.000001709 -0.000001336 41 1 -0.000001327 0.000001043 -0.000000873 42 1 0.000000521 -0.000000416 0.000000496 43 1 0.000000502 -0.000000206 0.000001023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003102 RMS 0.000001226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000061 Search for a local minimum. Step number 26 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 26 DE= 3.23D-11 DEPred=-9.39D-12 R=-3.44D+00 Trust test=-3.44D+00 RLast= 2.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00176 0.00413 0.00616 0.00962 0.01137 Eigenvalues --- 0.01266 0.01532 0.01562 0.01648 0.01799 Eigenvalues --- 0.01811 0.01830 0.02002 0.02041 0.02048 Eigenvalues --- 0.02091 0.02119 0.02127 0.02132 0.02169 Eigenvalues --- 0.02173 0.02194 0.02206 0.02212 0.02226 Eigenvalues --- 0.02262 0.02298 0.02314 0.02445 0.02467 Eigenvalues --- 0.02489 0.02969 0.03621 0.04577 0.05184 Eigenvalues --- 0.05533 0.06418 0.06786 0.07035 0.07380 Eigenvalues --- 0.08409 0.08479 0.09229 0.12755 0.13879 Eigenvalues --- 0.15166 0.15787 0.15887 0.15973 0.15994 Eigenvalues --- 0.16003 0.16006 0.16010 0.16034 0.16201 Eigenvalues --- 0.16320 0.17551 0.20302 0.21396 0.22078 Eigenvalues --- 0.22897 0.22991 0.23407 0.23617 0.23783 Eigenvalues --- 0.23989 0.24322 0.24731 0.24873 0.24982 Eigenvalues --- 0.24991 0.25187 0.25425 0.25936 0.26078 Eigenvalues --- 0.26311 0.30381 0.32121 0.33245 0.34120 Eigenvalues --- 0.34210 0.34688 0.34855 0.35030 0.35067 Eigenvalues --- 0.35142 0.35188 0.35290 0.35454 0.35597 Eigenvalues --- 0.35783 0.36196 0.36323 0.37902 0.39791 Eigenvalues --- 0.40127 0.41437 0.41581 0.41803 0.42304 Eigenvalues --- 0.43385 0.43947 0.44748 0.44983 0.45251 Eigenvalues --- 0.46037 0.46333 0.46674 0.46794 0.49020 Eigenvalues --- 0.49373 0.50986 0.51217 0.51671 0.52414 Eigenvalues --- 0.53261 0.54304 0.54638 0.54981 0.56130 Eigenvalues --- 0.58953 0.65493 1.22468 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-7.04864668D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76133563D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000425 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 3.37950 -0.00000 0.00000 0.00000 0.00000 3.37950 R2 3.19962 0.00000 0.00000 0.00000 0.00000 3.19962 R3 2.54831 0.00000 0.00000 0.00000 0.00000 2.54831 R4 2.58758 -0.00000 0.00000 -0.00000 -0.00000 2.58758 R5 1.82705 0.00000 0.00000 -0.00000 -0.00000 1.82705 R6 2.67906 -0.00000 0.00000 -0.00000 -0.00000 2.67906 R7 2.57164 0.00000 0.00000 0.00000 0.00000 2.57164 R8 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R9 2.57335 -0.00000 0.00000 -0.00000 -0.00000 2.57335 R10 2.50358 -0.00000 0.00000 -0.00000 -0.00000 2.50358 R11 2.55315 0.00000 0.00000 -0.00000 -0.00000 2.55315 R12 2.72566 0.00000 0.00000 0.00000 0.00000 2.72566 R13 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R14 2.54060 -0.00000 0.00000 -0.00000 -0.00000 2.54060 R15 2.20852 0.00000 0.00000 0.00000 0.00000 2.20852 R16 2.04330 0.00000 0.00000 -0.00000 -0.00000 2.04330 R17 2.04141 -0.00000 0.00000 -0.00000 -0.00000 2.04141 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R20 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R21 2.95156 0.00000 0.00000 0.00000 0.00000 2.95156 R22 2.78977 -0.00000 0.00000 -0.00000 -0.00000 2.78977 R23 2.63819 -0.00000 0.00000 -0.00000 -0.00000 2.63819 R24 2.63529 -0.00000 0.00000 -0.00000 -0.00000 2.63529 R25 2.62387 -0.00000 0.00000 -0.00000 -0.00000 2.62387 R26 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R27 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R28 2.60134 -0.00000 0.00000 -0.00000 -0.00000 2.60134 R29 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R30 2.58452 -0.00000 0.00000 -0.00000 -0.00000 2.58452 R31 2.61005 -0.00000 0.00000 -0.00000 -0.00000 2.61005 R32 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R33 2.64641 0.00000 0.00000 0.00000 0.00000 2.64641 R34 2.04382 0.00000 0.00000 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2.25592 -0.00000 0.00000 0.00000 0.00000 2.25592 A8 1.95412 -0.00000 0.00000 -0.00000 -0.00000 1.95412 A9 2.02237 0.00000 0.00000 0.00000 0.00000 2.02237 A10 2.14662 -0.00000 0.00000 -0.00000 -0.00000 2.14662 A11 2.11415 -0.00000 0.00000 -0.00000 -0.00000 2.11415 A12 1.92979 -0.00000 0.00000 -0.00000 -0.00000 1.92979 A13 2.21802 -0.00000 0.00000 -0.00000 -0.00000 2.21802 A14 2.13536 0.00000 0.00000 0.00000 0.00000 2.13537 A15 1.94592 0.00000 0.00000 0.00000 0.00000 1.94593 A16 1.88103 -0.00000 0.00000 -0.00000 -0.00000 1.88103 A17 1.91240 -0.00000 0.00000 -0.00000 -0.00000 1.91240 A18 1.92671 -0.00000 0.00000 0.00000 0.00000 1.92671 A19 1.88534 -0.00000 0.00000 -0.00000 -0.00000 1.88534 A20 1.91244 0.00000 0.00000 -0.00000 -0.00000 1.91244 A21 1.81953 0.00000 0.00000 0.00000 0.00000 1.81953 A22 1.94054 -0.00000 0.00000 -0.00000 -0.00000 1.94054 A23 1.95763 -0.00000 0.00000 -0.00000 -0.00000 1.95763 A24 1.89845 0.00000 0.00000 0.00000 0.00000 1.89846 A25 1.93666 -0.00000 0.00000 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2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 A45 2.00599 0.00000 0.00000 0.00000 0.00000 2.00599 A46 1.96624 0.00000 0.00000 0.00000 0.00000 1.96624 A47 2.18543 -0.00000 0.00000 -0.00000 -0.00000 2.18542 A48 2.13011 -0.00000 0.00000 -0.00000 -0.00000 2.13011 A49 1.95131 -0.00000 0.00000 -0.00000 -0.00000 1.95131 A50 2.09897 0.00000 0.00000 -0.00000 -0.00000 2.09897 A51 2.23286 0.00000 0.00000 0.00000 0.00000 2.23286 A52 2.00433 0.00000 0.00000 0.00000 0.00000 2.00433 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18244 -0.00000 0.00000 -0.00000 -0.00000 2.18244 A55 2.12087 -0.00000 0.00000 -0.00000 -0.00000 2.12087 A56 2.08586 0.00000 0.00000 0.00000 0.00000 2.08586 A57 2.07646 0.00000 0.00000 0.00000 0.00000 2.07646 A58 2.10788 -0.00000 0.00000 -0.00000 -0.00000 2.10788 A59 2.10246 -0.00000 0.00000 -0.00000 -0.00000 2.10246 A60 2.07283 0.00000 0.00000 0.00000 0.00000 2.07283 A61 2.09105 0.00000 0.00000 -0.00000 -0.00000 2.09105 A62 2.10157 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.04487 D81 0.05446 -0.00000 0.00000 -0.00000 -0.00000 0.05446 D82 -3.08958 -0.00000 0.00000 -0.00000 -0.00000 -3.08958 D83 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D84 0.00424 0.00000 0.00000 0.00000 0.00000 0.00424 D85 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D88 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D89 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D90 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D91 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D92 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D93 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D94 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D95 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D96 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D100 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D101 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D102 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D103 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D104 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D105 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D106 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 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=-9.014421D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.187243 5.354283 7.778000 2 9 0 0.038903 7.363993 1.078413 3 9 0 2.836552 10.169290 4.825004 4 8 0 2.574462 5.935244 5.054796 5 1 0 1.623972 5.758224 5.054700 6 7 0 4.935240 6.175033 1.639252 7 7 0 4.790704 8.218637 2.630917 8 7 0 4.642707 7.222812 3.547880 9 7 0 1.779343 7.734080 8.789482 10 7 0 0.066372 9.104823 16.075209 11 6 0 4.966386 7.529662 1.513045 12 6 0 4.719403 6.021729 2.933950 13 6 0 4.286750 7.529720 4.911516 14 6 0 2.768984 7.335606 5.159762 15 6 0 1.976632 8.100133 4.051969 16 6 0 1.294231 7.382818 3.067693 17 6 0 0.698257 8.070470 2.018953 18 6 0 0.721751 9.465286 1.943835 19 6 0 1.426031 10.145962 2.911110 20 6 0 2.052714 9.487496 3.932978 21 6 0 2.380223 7.854018 6.486233 22 6 0 2.095775 7.134166 7.630154 23 6 0 1.812705 5.509360 9.421926 24 6 0 1.631155 6.848305 9.789944 25 6 0 1.296357 7.312245 11.139247 26 6 0 1.189977 6.419750 12.216195 27 6 0 0.873704 6.875027 13.484952 28 6 0 0.656996 8.244696 13.700763 29 6 0 0.762250 9.146290 12.629868 30 6 0 1.078929 8.679909 11.365842 31 6 0 0.332438 8.717670 15.005079 32 1 0 5.132578 8.029342 0.568674 33 1 0 4.615692 5.090303 3.471226 34 1 0 1.265424 6.300020 3.069541 35 1 0 0.154839 9.959381 1.156771 36 1 0 2.325139 8.931704 6.598456 37 1 0 1.731106 4.630931 10.047580 38 1 0 1.359286 5.357801 12.069530 39 1 0 0.794072 6.179964 14.313586 40 1 0 0.594738 10.204536 12.799003 41 1 0 1.162922 9.368723 10.532437 42 1 0 4.573940 8.561556 5.105744 43 1 0 4.828117 6.864998 5.589788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317019 0.000000 3 F 5.685603 5.452842 0.000000 4 O 2.811279 4.927678 4.248369 0.000000 5 H 2.810125 4.571848 4.580460 0.966834 0.000000 6 N 6.775643 5.069742 5.523368 4.158932 4.775302 7 N 6.440108 5.071518 3.526723 4.000100 4.685782 8 N 5.235897 5.226205 3.684423 2.864658 3.678082 9 N 2.617807 7.913703 4.771271 4.220889 4.228090 10 N 9.349242 15.097521 11.635038 11.738238 11.622283 11 C 7.190659 4.949388 4.740559 4.561521 5.181993 12 C 5.506554 5.210737 4.931884 3.017655 3.761477 13 C 4.166195 5.724016 3.012954 2.344102 3.201420 14 C 3.334552 4.910353 2.854189 1.417699 1.951980 15 C 4.633288 3.624739 2.370328 2.459636 2.571844 16 C 5.205710 2.352326 3.637488 2.771830 2.587708 17 C 6.539218 1.348508 4.105030 4.158807 3.926728 18 C 7.285979 2.372904 3.642683 5.056858 4.922784 19 C 6.872136 3.608636 2.377626 4.862554 4.887372 20 C 5.646746 4.088184 1.369290 3.761541 3.917850 21 C 2.820386 5.913241 2.885898 2.401755 2.648311 22 C 1.788353 6.870870 4.198761 2.880802 2.957833 23 C 1.693169 8.729275 6.625323 4.453478 4.378380 24 C 2.566955 8.870850 6.093649 4.913770 4.859101 25 C 3.990648 10.139243 7.099618 6.367905 6.288404 26 C 4.671973 11.236848 8.449850 7.310073 7.205066 27 C 6.050401 12.444203 9.470990 8.651202 8.536937 28 C 6.765742 12.668125 9.339894 9.152211 9.048314 29 C 6.320644 11.710505 8.140341 8.424763 8.342945 30 C 5.016050 10.423266 6.934699 7.042662 6.975946 31 C 8.184335 13.995379 10.583559 10.572449 10.461186 32 H 8.234398 5.162175 5.288427 5.572656 6.131291 33 H 4.951298 5.642891 5.549249 2.718132 3.450203 34 H 4.890168 2.569238 4.530049 2.405801 2.088769 35 H 8.317347 2.599158 4.548800 6.102692 5.916242 36 H 3.769387 6.177012 2.222227 3.379914 3.598027 37 H 2.425344 9.527809 7.692252 5.228802 5.119680 38 H 4.370670 11.250461 8.821332 7.142589 7.031233 39 H 6.733243 13.309471 10.493790 9.431588 9.305566 40 H 7.160412 12.072691 8.283214 9.061947 8.989062 41 H 4.975127 9.729385 6.001395 6.617081 6.576768 42 H 4.808729 6.182242 2.383724 3.301215 4.069839 43 H 3.747632 6.598339 3.933139 2.495921 3.431882 6 7 8 9 10 6 N 0.000000 7 N 2.276094 0.000000 8 N 2.196879 1.361760 0.000000 9 N 7.969699 6.872483 5.994551 0.000000 10 N 15.514071 14.277732 13.469179 7.608878 0.000000 11 C 1.360852 1.324835 2.083142 7.946419 15.444996 12 C 1.321488 2.218855 1.351071 6.772249 14.277565 13 C 3.600476 2.435100 1.442359 4.622497 12.038296 14 C 4.293435 3.355913 2.474211 3.783258 11.383375 15 C 4.275579 3.154747 2.851623 4.755728 12.215433 16 C 4.093425 3.621421 3.386513 5.753051 13.178331 17 C 4.657132 4.140601 4.314490 6.864544 14.108419 18 C 5.354626 4.310753 4.793282 7.139921 14.151155 19 C 5.449811 3.887688 4.392868 6.363746 13.275020 20 C 4.954044 3.286633 3.461959 5.170574 12.309580 21 C 5.730648 4.561450 3.761804 2.383359 9.943183 22 C 6.698761 5.781962 4.812450 1.343156 8.906230 23 C 8.412096 7.894711 6.741605 2.313110 7.761650 24 C 8.820661 7.944321 6.940682 1.344426 6.858934 25 C 10.236436 9.242494 8.296681 2.435696 5.393507 26 C 11.223128 10.396095 9.365145 3.717146 4.833642 27 C 12.542196 11.617153 10.633519 4.858558 3.511867 28 C 12.964063 11.816502 10.954961 5.063701 2.593579 29 C 12.125834 10.819797 10.061819 4.216322 3.515159 30 C 10.758814 9.502050 8.714595 2.832455 4.835697 31 C 14.363012 13.162259 12.332089 6.457137 1.168699 32 H 2.150242 2.098941 3.125081 8.883302 16.348569 33 H 2.152877 3.243951 2.134058 6.581663 13.988320 34 H 3.940672 4.037459 3.533609 5.919321 13.358594 35 H 6.116069 5.166676 5.774701 8.114756 14.943155 36 H 6.245444 4.725341 4.194931 2.555933 9.743759 37 H 9.129661 8.788610 7.579008 3.348832 7.688912 38 H 11.056492 10.442530 9.320817 4.072084 5.635359 39 H 13.333718 12.514552 11.480416 5.822521 3.491084 40 H 12.633958 11.177652 10.529008 4.856202 3.496007 41 H 10.174418 8.770264 8.093075 2.467777 5.656358 42 H 4.224050 2.507858 2.055214 4.697277 11.871919 43 H 4.011766 3.254022 2.081297 4.504262 11.731798 11 12 13 14 15 11 C 0.000000 12 C 2.086585 0.000000 13 C 3.465763 2.524281 0.000000 14 C 4.262016 3.238000 1.550135 0.000000 15 C 3.963609 3.618359 2.529988 1.561899 0.000000 16 C 3.990390 3.688123 3.518016 2.560055 1.396070 17 C 4.331898 4.604799 4.640756 3.833095 2.401724 18 C 4.684991 5.368393 5.026209 4.366794 2.807597 19 C 4.618844 5.277890 4.362346 3.841622 2.406270 20 C 4.263646 4.485625 3.127514 2.578502 1.394533 21 C 5.614806 4.631172 2.493942 1.476283 2.479738 22 C 6.768740 5.493202 3.513947 2.568389 3.708193 23 C 8.750870 7.127780 5.526893 4.734521 5.964513 24 C 8.949585 7.564731 5.596032 4.792776 5.883093 25 C 10.304375 8.983851 6.911901 6.158199 7.163313 26 C 11.403973 9.938578 8.011265 7.288711 8.372401 27 C 12.669063 11.262378 9.251017 8.550615 9.575933 28 C 12.946914 11.720451 9.536098 8.845091 9.739690 29 C 11.994665 10.928529 8.637612 7.944057 8.726369 30 C 10.654248 9.561159 7.298724 6.571062 7.391532 31 C 14.315021 13.123479 10.905403 10.236070 11.093031 32 H 1.081266 3.129817 4.452564 5.210176 4.700888 33 H 3.147687 1.080266 2.851911 3.361974 4.044871 34 H 4.199025 3.467824 3.746124 2.775275 2.170573 35 H 5.401985 6.284800 6.088847 5.453612 3.893315 36 H 5.899433 5.256335 2.942659 2.194167 2.701400 37 H 9.576428 7.840151 6.427554 5.681833 6.931306 38 H 11.365190 9.756536 8.032711 7.324197 8.496046 39 H 13.530844 12.038661 10.120255 9.435480 10.506487 40 H 12.395124 11.481638 9.110326 8.444887 9.102129 41 H 9.959815 9.032604 6.688422 5.964783 6.653413 42 H 3.758498 3.344932 1.088526 2.182598 2.840661 43 H 4.132885 2.788619 1.093155 2.155556 3.467191 16 17 18 19 20 16 C 0.000000 17 C 1.388490 0.000000 18 C 2.434639 1.397035 0.000000 19 C 2.770713 2.373450 1.376572 0.000000 20 C 2.398684 2.739710 2.393459 1.367671 0.000000 21 C 3.617710 4.778331 5.097068 4.352585 3.048709 22 C 4.639003 5.857926 6.297324 5.638160 4.382822 23 C 6.644918 7.912350 8.530028 8.002395 6.783194 24 C 6.751880 7.921634 8.320880 7.631185 6.437941 25 C 8.071863 9.171281 9.461573 8.703391 7.565322 26 C 9.199645 10.341683 10.724547 10.026215 8.875081 27 C 10.438102 11.529484 11.829198 11.081977 9.972726 28 C 10.686958 11.683182 11.820296 10.982843 9.944958 29 C 9.737968 10.665505 10.690870 9.792559 8.798727 30 C 8.401671 9.374468 9.461427 8.587915 7.539755 31 C 12.050231 13.007388 13.088414 12.227021 11.231357 32 H 4.625580 4.665641 4.838223 4.868837 4.788562 33 H 4.055929 5.131938 6.052783 6.003945 5.110517 34 H 1.083182 2.135394 3.403190 3.852552 3.394901 35 H 3.404191 2.146310 1.088572 2.174499 3.395870 36 H 3.991004 4.935617 4.951875 3.984889 2.736401 37 H 7.515489 8.795229 9.490020 9.024292 7.815243 38 H 9.227026 10.431186 10.945666 10.334777 9.150885 39 H 11.321092 12.439501 12.798801 12.089044 10.967268 40 H 10.156268 10.989742 10.881052 9.922949 9.013669 41 H 7.725508 8.624429 8.600468 7.665374 6.660232 42 H 4.037272 4.978992 5.064954 4.151637 2.930755 43 H 4.372351 5.591044 6.075913 5.432701 4.162377 21 22 23 24 25 21 C 0.000000 22 C 1.381178 0.000000 23 C 3.799709 2.435276 0.000000 24 C 3.533705 2.227618 1.400419 0.000000 25 C 4.808204 3.603404 2.542873 1.465588 0.000000 26 C 6.025469 4.728915 3.004087 2.502996 1.402740 27 C 7.225655 5.986591 4.388046 3.771940 2.423247 28 C 7.427758 6.336849 5.208279 4.265372 2.799930 29 C 6.483213 5.551943 4.962017 3.755116 2.423003 30 C 5.117230 4.168772 3.790728 2.478544 1.403256 31 C 8.803979 7.746377 6.607272 5.690239 4.224809 32 H 6.528683 7.738734 9.785292 9.934114 11.268000 33 H 4.661084 5.274850 6.591144 7.205847 8.646014 34 H 3.915541 4.710039 6.424753 6.752643 8.133001 35 H 6.147199 7.324873 9.532261 9.294621 10.390391 36 H 1.084913 2.085222 4.466208 3.873985 4.929485 37 H 4.846941 3.499017 1.081545 2.234528 2.927488 38 H 6.200534 4.837970 2.690421 2.737157 2.165465 39 H 8.160011 6.875551 5.041395 4.648733 3.407459 40 H 6.968785 6.196554 5.910395 4.625244 3.407698 41 H 4.488644 3.779776 4.068186 2.668903 2.148285 42 H 2.686773 3.814628 5.964037 5.791109 6.979003 43 H 2.788182 3.420707 5.061200 5.278461 6.593167 26 27 28 29 30 26 C 0.000000 27 C 1.384576 0.000000 28 C 2.412144 1.403399 0.000000 29 C 2.790717 2.429451 1.403840 0.000000 30 C 2.417385 2.791119 2.412322 1.384037 0.000000 31 C 3.713984 2.449303 1.424880 2.451547 3.715201 32 H 12.401598 13.649201 13.875481 12.877101 11.551369 33 H 9.485644 10.838008 11.413365 10.732231 9.365838 34 H 9.147748 10.438623 10.824732 9.987706 8.632916 35 H 11.658103 12.728474 12.670598 11.517900 10.330349 36 H 6.257595 7.332149 7.327854 6.234308 4.934005 37 H 2.862793 4.193642 5.249643 5.291065 4.307827 38 H 1.085317 2.131005 3.389439 3.875963 3.407372 39 H 2.147856 1.084476 2.158115 3.411014 3.875573 40 H 3.875381 3.410862 2.158245 1.084689 2.147761 41 H 3.395912 3.875502 3.399660 2.146912 1.084473 42 H 8.160701 9.313820 9.450777 8.454781 7.170629 43 H 7.572554 8.830124 9.224409 8.443831 7.121314 31 32 33 34 35 31 C 0.000000 32 H 15.229081 0.000000 33 H 12.827074 4.162923 0.000000 34 H 12.213621 4.919326 3.584558 0.000000 35 H 13.905000 5.371107 6.997416 4.275864 0.000000 36 H 8.642220 6.712246 5.457341 4.527913 5.947963 37 H 6.575295 10.628681 7.195853 7.189975 10.484440 38 H 4.578273 12.395344 9.198183 9.049662 11.904350 39 H 2.670434 14.531532 11.547680 11.254560 13.703809 40 H 2.673264 13.225143 11.372374 10.505117 11.653119 41 H 4.595443 10.808732 8.949146 8.069836 9.448186 42 H 10.770865 4.602209 3.837055 4.495213 6.089068 43 H 10.596755 5.163330 2.771818 4.400412 7.146075 36 37 38 39 40 36 H 0.000000 37 H 5.544906 0.000000 38 H 6.605930 2.180567 0.000000 39 H 8.333035 4.634257 2.455851 0.000000 40 H 6.562101 6.318760 4.960595 4.304750 0.000000 41 H 4.125281 4.796311 4.299850 4.959972 2.481680 42 H 2.724390 6.924829 8.312181 10.234438 8.815875 43 H 3.399057 5.869790 7.502765 9.635737 9.002599 41 42 43 41 H 0.000000 42 H 6.460306 0.000000 43 H 6.643198 1.782475 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): 0.3453460 0.0570128 0.0542849 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 2809.6028900532 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14576.chk" B after Tr= -0.000000 -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= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2304 2124. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2834 2591. Error on total polarization charges = 0.00790 SCF Done: E(RM06L) = -1754.61121754 A.U. after 5 cycles NFock= 5 Conv=0.16D-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 0.000000043 0.000000318 0.000000734 2 9 0.000001891 -0.000002012 -0.000000635 3 9 0.000000451 -0.000000672 -0.000000664 4 8 0.000000849 -0.000000535 0.000000586 5 1 0.000000717 -0.000000605 0.000000388 6 7 0.000002196 -0.000001341 0.000001418 7 7 0.000000764 -0.000001156 0.000000548 8 7 0.000001663 -0.000000842 0.000001120 9 7 -0.000000578 0.000000590 -0.000000183 10 7 -0.000003107 0.000002693 -0.000001166 11 6 0.000001901 -0.000001541 0.000000873 12 6 0.000000744 -0.000000984 0.000001176 13 6 0.000000704 -0.000000455 0.000000765 14 6 0.000000596 -0.000000590 0.000000299 15 6 0.000000891 -0.000000801 -0.000000245 16 6 0.000001286 -0.000001317 -0.000000241 17 6 0.000001553 -0.000001620 -0.000000638 18 6 0.000001481 -0.000001632 -0.000001040 19 6 0.000001071 -0.000001422 -0.000001075 20 6 0.000000878 -0.000000869 -0.000000504 21 6 0.000000147 -0.000000108 -0.000000007 22 6 -0.000000286 0.000000202 0.000000026 23 6 -0.000000775 0.000000740 0.000000538 24 6 -0.000000819 0.000000822 0.000000115 25 6 -0.000001351 0.000001263 -0.000000187 26 6 -0.000001639 0.000001597 0.000000071 27 6 -0.000002077 0.000001974 -0.000000219 28 6 -0.000002266 0.000002000 -0.000000700 29 6 -0.000001991 0.000001648 -0.000000932 30 6 -0.000001542 0.000001296 -0.000000690 31 6 -0.000002729 0.000002394 -0.000000928 32 1 0.000002050 -0.000001741 0.000000829 33 1 0.000001306 -0.000000896 0.000001596 34 1 0.000001361 -0.000001287 0.000000086 35 1 0.000001674 -0.000001962 -0.000001403 36 1 -0.000000001 -0.000000077 -0.000000360 37 1 -0.000000786 0.000000928 0.000000803 38 1 -0.000001493 0.000001529 0.000000429 39 1 -0.000002295 0.000002194 0.000000012 40 1 -0.000002134 0.000001732 -0.000001326 41 1 -0.000001322 0.000001064 -0.000000903 42 1 0.000000500 -0.000000314 0.000000480 43 1 0.000000473 -0.000000207 0.000001153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 RMS 0.000001226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000056 Search for a local minimum. Step number 27 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 27 DE= -2.36D-11 DEPred=-9.01D-12 R= 2.62D+00 Trust test= 2.62D+00 RLast= 2.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00176 0.00406 0.00622 0.00953 0.01139 Eigenvalues --- 0.01269 0.01532 0.01561 0.01655 0.01799 Eigenvalues --- 0.01811 0.01829 0.02000 0.02041 0.02048 Eigenvalues --- 0.02092 0.02119 0.02127 0.02136 0.02169 Eigenvalues --- 0.02173 0.02194 0.02206 0.02212 0.02226 Eigenvalues --- 0.02261 0.02301 0.02312 0.02443 0.02467 Eigenvalues --- 0.02488 0.03073 0.03680 0.04565 0.05175 Eigenvalues --- 0.05534 0.06430 0.06782 0.07023 0.07370 Eigenvalues --- 0.08409 0.08503 0.09231 0.12746 0.13903 Eigenvalues --- 0.15148 0.15768 0.15888 0.15973 0.15995 Eigenvalues --- 0.16003 0.16005 0.16010 0.16034 0.16197 Eigenvalues --- 0.16315 0.17553 0.20310 0.21326 0.22077 Eigenvalues --- 0.22883 0.22979 0.23416 0.23609 0.23787 Eigenvalues --- 0.23987 0.24331 0.24722 0.24875 0.24980 Eigenvalues --- 0.24990 0.25187 0.25424 0.25902 0.26080 Eigenvalues --- 0.26298 0.30318 0.32098 0.33246 0.34127 Eigenvalues --- 0.34216 0.34681 0.34853 0.35031 0.35069 Eigenvalues --- 0.35142 0.35189 0.35290 0.35458 0.35597 Eigenvalues --- 0.35789 0.36196 0.36338 0.37845 0.39761 Eigenvalues --- 0.40132 0.41435 0.41590 0.41841 0.42304 Eigenvalues --- 0.43374 0.43985 0.44751 0.44983 0.45253 Eigenvalues --- 0.46010 0.46341 0.46676 0.46796 0.49028 Eigenvalues --- 0.49323 0.50981 0.51207 0.51647 0.52438 Eigenvalues --- 0.53276 0.54232 0.54641 0.54998 0.56109 Eigenvalues --- 0.58968 0.65462 1.22462 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-6.35454932D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76146081D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000405 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 3.37950 -0.00000 0.00000 0.00000 0.00000 3.37950 R2 3.19962 0.00000 0.00000 0.00000 0.00000 3.19963 R3 2.54831 0.00000 0.00000 -0.00000 -0.00000 2.54831 R4 2.58758 -0.00000 0.00000 -0.00000 -0.00000 2.58758 R5 1.82705 0.00000 0.00000 0.00000 0.00000 1.82705 R6 2.67906 -0.00000 0.00000 0.00000 0.00000 2.67906 R7 2.57164 -0.00000 0.00000 -0.00000 -0.00000 2.57164 R8 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R9 2.57335 0.00000 0.00000 0.00000 0.00000 2.57335 R10 2.50358 0.00000 0.00000 0.00000 0.00000 2.50358 R11 2.55315 -0.00000 0.00000 0.00000 0.00000 2.55315 R12 2.72566 -0.00000 0.00000 -0.00000 -0.00000 2.72566 R13 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R14 2.54060 0.00000 0.00000 0.00000 0.00000 2.54060 R15 2.20852 -0.00000 0.00000 -0.00000 -0.00000 2.20852 R16 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R17 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R20 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R21 2.95156 0.00000 0.00000 -0.00000 -0.00000 2.95156 R22 2.78977 0.00000 0.00000 0.00000 0.00000 2.78977 R23 2.63819 0.00000 0.00000 0.00000 0.00000 2.63819 R24 2.63529 -0.00000 0.00000 -0.00000 -0.00000 2.63529 R25 2.62387 0.00000 0.00000 0.00000 0.00000 2.62387 R26 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R27 2.64001 -0.00000 0.00000 0.00000 0.00000 2.64001 R28 2.60134 -0.00000 0.00000 -0.00000 -0.00000 2.60134 R29 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R30 2.58452 -0.00000 0.00000 -0.00000 -0.00000 2.58452 R31 2.61005 0.00000 0.00000 0.00000 0.00000 2.61005 R32 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 R33 2.64641 0.00000 0.00000 -0.00000 -0.00000 2.64641 R34 2.04382 0.00000 0.00000 0.00000 0.00000 2.04382 R35 2.76956 0.00000 0.00000 0.00000 0.00000 2.76956 R36 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R37 2.65177 0.00000 0.00000 -0.00000 -0.00000 2.65177 R38 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R39 2.05095 0.00000 0.00000 0.00000 0.00000 2.05095 R40 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R41 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R42 2.65287 -0.00000 0.00000 -0.00000 -0.00000 2.65287 R43 2.69263 0.00000 0.00000 0.00000 0.00000 2.69263 R44 2.61545 0.00000 0.00000 0.00000 0.00000 2.61545 R45 2.04976 0.00000 0.00000 0.00000 0.00000 2.04977 R46 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.54859 0.00000 0.00000 0.00000 0.00000 1.54859 A2 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A3 1.78245 0.00000 0.00000 0.00000 0.00000 1.78245 A4 1.77449 0.00000 0.00000 0.00000 0.00000 1.77449 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10346 0.00000 0.00000 0.00000 0.00000 2.10346 A7 2.25592 -0.00000 0.00000 -0.00000 -0.00000 2.25592 A8 1.95412 0.00000 0.00000 0.00000 0.00000 1.95412 A9 2.02237 -0.00000 0.00000 -0.00000 -0.00000 2.02237 A10 2.14662 0.00000 0.00000 0.00000 0.00000 2.14662 A11 2.11415 0.00000 0.00000 0.00000 0.00000 2.11415 A12 1.92979 0.00000 0.00000 0.00000 0.00000 1.92979 A13 2.21802 -0.00000 0.00000 0.00000 0.00000 2.21802 A14 2.13537 -0.00000 0.00000 -0.00000 -0.00000 2.13537 A15 1.94593 -0.00000 0.00000 -0.00000 -0.00000 1.94592 A16 1.88103 0.00000 0.00000 0.00000 0.00000 1.88103 A17 1.91240 0.00000 0.00000 0.00000 0.00000 1.91240 A18 1.92671 0.00000 0.00000 -0.00000 -0.00000 1.92671 A19 1.88534 0.00000 0.00000 0.00000 0.00000 1.88534 A20 1.91244 -0.00000 0.00000 0.00000 0.00000 1.91244 A21 1.81953 -0.00000 0.00000 -0.00000 -0.00000 1.81953 A22 1.94054 0.00000 0.00000 0.00000 0.00000 1.94054 A23 1.95763 0.00000 0.00000 0.00000 0.00000 1.95763 A24 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A25 1.93666 0.00000 0.00000 0.00000 0.00000 1.93666 A26 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A28 2.11743 -0.00000 0.00000 -0.00000 -0.00000 2.11743 A29 2.06881 0.00000 0.00000 -0.00000 -0.00000 2.06881 A30 2.08043 -0.00000 0.00000 0.00000 0.00000 2.08043 A31 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A32 2.07710 -0.00000 0.00000 -0.00000 -0.00000 2.07710 A33 2.06828 0.00000 0.00000 0.00000 0.00000 2.06828 A34 2.08723 0.00000 0.00000 0.00000 0.00000 2.08723 A35 2.12687 -0.00000 0.00000 -0.00000 -0.00000 2.12687 A36 2.05387 -0.00000 0.00000 -0.00000 -0.00000 2.05387 A37 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A38 2.15322 0.00000 0.00000 0.00000 0.00000 2.15322 A39 2.11926 0.00000 0.00000 0.00000 0.00000 2.11926 A40 2.06122 -0.00000 0.00000 -0.00000 -0.00000 2.06122 A41 2.10518 0.00000 0.00000 0.00000 0.00000 2.10518 A42 2.11499 -0.00000 0.00000 -0.00000 -0.00000 2.11499 A43 2.23367 0.00000 0.00000 0.00000 0.00000 2.23367 A44 2.04332 -0.00000 0.00000 0.00000 0.00000 2.04332 A45 2.00599 -0.00000 0.00000 -0.00000 -0.00000 2.00599 A46 1.96624 -0.00000 0.00000 -0.00000 -0.00000 1.96624 A47 2.18542 0.00000 0.00000 0.00000 0.00000 2.18543 A48 2.13011 -0.00000 0.00000 0.00000 0.00000 2.13011 A49 1.95131 -0.00000 0.00000 -0.00000 -0.00000 1.95131 A50 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A51 2.23286 0.00000 0.00000 0.00000 0.00000 2.23286 A52 2.00433 -0.00000 0.00000 -0.00000 -0.00000 2.00433 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18244 0.00000 0.00000 0.00000 0.00000 2.18244 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.08586 -0.00000 0.00000 -0.00000 -0.00000 2.08586 A57 2.07646 -0.00000 0.00000 -0.00000 -0.00000 2.07646 A58 2.10788 0.00000 0.00000 0.00000 0.00000 2.10788 A59 2.10246 -0.00000 0.00000 -0.00000 -0.00000 2.10246 A60 2.07283 0.00000 0.00000 0.00000 0.00000 2.07283 A61 2.09105 0.00000 0.00000 0.00000 0.00000 2.09105 A62 2.10157 -0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.09056 -0.00000 0.00000 -0.00000 -0.00000 2.09056 A64 2.09199 -0.00000 0.00000 -0.00000 -0.00000 2.09199 A65 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A66 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A67 2.09143 0.00000 0.00000 0.00000 0.00000 2.09143 A68 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A69 2.10192 -0.00000 0.00000 0.00000 0.00000 2.10192 A70 2.10756 -0.00000 0.00000 -0.00000 -0.00000 2.10756 A71 2.07482 -0.00000 0.00000 -0.00000 -0.00000 2.07482 A72 2.10081 0.00000 0.00000 0.00000 0.00000 2.10081 A73 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 A74 3.14170 -0.00000 0.00000 -0.00000 -0.00000 3.14170 D1 -0.01421 0.00000 0.00000 0.00000 0.00000 -0.01420 D2 3.07111 0.00000 0.00000 0.00000 0.00000 3.07111 D3 0.00503 -0.00000 0.00000 -0.00000 -0.00000 0.00502 D4 3.13694 -0.00000 0.00000 -0.00000 -0.00000 3.13694 D5 -2.98059 0.00000 0.00000 0.00000 0.00000 -2.98059 D6 -0.93792 -0.00000 0.00000 -0.00000 -0.00000 -0.93792 D7 1.20584 0.00000 0.00000 -0.00000 -0.00000 1.20584 D8 0.00371 0.00000 0.00000 0.00000 0.00000 0.00371 D9 3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D10 -0.01251 -0.00000 0.00000 -0.00001 -0.00001 -0.01252 D11 3.13290 0.00000 0.00000 0.00000 0.00000 3.13290 D12 -0.01378 -0.00000 0.00000 -0.00001 -0.00001 -0.01379 D13 -3.02982 -0.00000 0.00000 -0.00000 -0.00000 -3.02983 D14 0.00625 0.00000 0.00000 0.00000 0.00000 0.00625 D15 -3.12550 0.00000 0.00000 0.00000 0.00000 -3.12549 D16 0.01750 0.00000 0.00000 0.00001 0.00001 0.01751 D17 -3.12769 0.00000 0.00000 0.00000 0.00000 -3.12769 D18 3.01934 0.00000 0.00000 0.00001 0.00001 3.01934 D19 -0.12586 -0.00000 0.00000 -0.00000 -0.00000 -0.12586 D20 1.72076 -0.00000 0.00000 -0.00000 -0.00000 1.72076 D21 -0.39631 -0.00000 0.00000 -0.00000 -0.00000 -0.39631 D22 -2.47621 -0.00000 0.00000 -0.00000 -0.00000 -2.47621 D23 -1.26804 0.00000 0.00000 0.00000 0.00000 -1.26804 D24 2.89807 0.00000 0.00000 0.00000 0.00000 2.89807 D25 0.81817 0.00000 0.00000 0.00000 0.00000 0.81817 D26 0.01964 -0.00000 0.00000 -0.00000 -0.00000 0.01964 D27 -3.06771 -0.00000 0.00000 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0.00000 0.00000 0.21022 D46 -2.95413 -0.00000 0.00000 0.00000 0.00000 -2.95413 D47 -1.81699 -0.00000 0.00000 0.00000 0.00000 -1.81699 D48 1.30185 -0.00000 0.00000 0.00000 0.00000 1.30185 D49 2.37170 0.00000 0.00000 0.00000 0.00000 2.37170 D50 -0.79265 0.00000 0.00000 0.00000 0.00000 -0.79265 D51 -3.03783 0.00000 0.00000 0.00000 0.00000 -3.03783 D52 0.04157 0.00000 0.00000 0.00000 0.00000 0.04157 D53 -0.01755 -0.00000 0.00000 -0.00000 -0.00000 -0.01755 D54 3.06185 -0.00000 0.00000 -0.00000 -0.00000 3.06185 D55 -0.00927 0.00000 0.00000 0.00000 0.00000 -0.00927 D56 3.06848 -0.00000 0.00000 -0.00000 -0.00000 3.06848 D57 -3.02759 0.00000 0.00000 0.00000 0.00000 -3.02759 D58 0.05017 0.00000 0.00000 0.00000 0.00000 0.05017 D59 -3.13776 0.00000 0.00000 0.00000 0.00000 -3.13776 D60 -0.03939 0.00000 0.00000 0.00000 0.00000 -0.03939 D61 0.06433 0.00000 0.00000 0.00000 0.00000 0.06433 D62 -3.12049 0.00000 0.00000 0.00000 0.00000 -3.12049 D63 -3.12205 0.00000 0.00000 0.00000 0.00000 -3.12205 D64 0.06308 -0.00000 0.00000 -0.00000 -0.00000 0.06308 D65 0.06323 0.00000 0.00000 0.00000 0.00000 0.06323 D66 -3.03483 -0.00000 0.00000 -0.00000 -0.00000 -3.03483 D67 -0.03026 -0.00000 0.00000 -0.00000 -0.00000 -0.03026 D68 3.06569 -0.00000 0.00000 -0.00000 -0.00000 3.06569 D69 3.05015 -0.00000 0.00000 -0.00000 -0.00000 3.05015 D70 -0.02601 0.00000 0.00000 0.00000 0.00000 -0.02601 D71 0.03612 0.00000 0.00000 0.00000 0.00000 0.03612 D72 3.11643 -0.00000 0.00000 -0.00000 -0.00000 3.11643 D73 -3.08313 0.00000 0.00000 0.00000 0.00000 -3.08313 D74 -0.00281 0.00000 0.00000 -0.00000 -0.00000 -0.00281 D75 0.00505 0.00000 0.00000 0.00000 0.00000 0.00505 D76 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D77 -3.12595 0.00000 0.00000 0.00000 0.00000 -3.12595 D78 0.00884 -0.00000 0.00000 -0.00000 -0.00000 0.00884 D79 -3.09427 -0.00000 0.00000 -0.00000 -0.00000 -3.09427 D80 0.04487 -0.00000 0.00000 -0.00000 -0.00000 0.04487 D81 0.05446 0.00000 0.00000 0.00000 0.00000 0.05446 D82 -3.08958 0.00000 0.00000 0.00000 0.00000 -3.08958 D83 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D84 0.00424 0.00000 0.00000 -0.00000 -0.00000 0.00424 D85 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D87 -3.14083 -0.00000 0.00000 0.00000 0.00000 -3.14083 D88 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D89 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D90 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D91 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D94 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D95 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D96 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D100 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D101 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D102 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D103 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D104 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D105 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D106 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-8.032449D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.187249 5.354284 7.778000 2 9 0 0.038905 7.363996 1.078410 3 9 0 2.836551 10.169292 4.825005 4 8 0 2.574463 5.935247 5.054795 5 1 0 1.623973 5.758225 5.054699 6 7 0 4.935244 6.175025 1.639257 7 7 0 4.790696 8.218632 2.630912 8 7 0 4.642705 7.222811 3.547881 9 7 0 1.779344 7.734080 8.789483 10 7 0 0.066370 9.104821 16.075209 11 6 0 4.966385 7.529653 1.513044 12 6 0 4.719400 6.021726 2.933955 13 6 0 4.286749 7.529724 4.911516 14 6 0 2.768984 7.335609 5.159762 15 6 0 1.976632 8.100136 4.051969 16 6 0 1.294232 7.382821 3.067691 17 6 0 0.698258 8.070473 2.018951 18 6 0 0.721752 9.465289 1.943834 19 6 0 1.426030 10.145964 2.911110 20 6 0 2.052713 9.487499 3.932979 21 6 0 2.380222 7.854019 6.486233 22 6 0 2.095776 7.134167 7.630154 23 6 0 1.812708 5.509360 9.421926 24 6 0 1.631157 6.848305 9.789944 25 6 0 1.296358 7.312244 11.139247 26 6 0 1.189979 6.419749 12.216195 27 6 0 0.873705 6.875025 13.484952 28 6 0 0.656996 8.244694 13.700763 29 6 0 0.762249 9.146289 12.629868 30 6 0 1.078929 8.679908 11.365842 31 6 0 0.332437 8.717668 15.005079 32 1 0 5.132578 8.029329 0.568672 33 1 0 4.615690 5.090302 3.471234 34 1 0 1.265426 6.300023 3.069538 35 1 0 0.154840 9.959385 1.156770 36 1 0 2.325136 8.931706 6.598456 37 1 0 1.731110 4.630931 10.047580 38 1 0 1.359289 5.357800 12.069530 39 1 0 0.794073 6.179962 14.313586 40 1 0 0.594735 10.204534 12.799004 41 1 0 1.162921 9.368722 10.532437 42 1 0 4.573936 8.561562 5.105739 43 1 0 4.828117 6.865005 5.589791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317024 0.000000 3 F 5.685603 5.452841 0.000000 4 O 2.811281 4.927679 4.248369 0.000000 5 H 2.810128 4.571850 4.580460 0.966834 0.000000 6 N 6.775637 5.069747 5.523375 4.158928 4.775298 7 N 6.440104 5.071506 3.526726 4.000093 4.685774 8 N 5.235893 5.226202 3.684425 2.864653 3.678078 9 N 2.617807 7.913706 4.771271 4.220890 4.228091 10 N 9.349242 15.097524 11.635038 11.738239 11.622284 11 C 7.190654 4.949384 4.740566 4.561516 5.181987 12 C 5.506545 5.210736 4.931886 3.017648 3.761470 13 C 4.166194 5.724015 3.012952 2.344101 3.201419 14 C 3.334552 4.910353 2.854188 1.417699 1.951980 15 C 4.633290 3.624740 2.370328 2.459636 2.571844 16 C 5.205714 2.352326 3.637488 2.771831 2.587709 17 C 6.539222 1.348508 4.105030 4.158808 3.926729 18 C 7.285983 2.372904 3.642683 5.056859 4.922785 19 C 6.872138 3.608636 2.377626 4.862554 4.887373 20 C 5.646747 4.088184 1.369290 3.761541 3.917851 21 C 2.820386 5.913242 2.885898 2.401756 2.648312 22 C 1.788353 6.870873 4.198761 2.880803 2.957834 23 C 1.693169 8.729279 6.625323 4.453480 4.378382 24 C 2.566955 8.870853 6.093649 4.913771 4.859103 25 C 3.990648 10.139246 7.099618 6.367907 6.288405 26 C 4.671974 11.236852 8.449850 7.310075 7.205068 27 C 6.050401 12.444206 9.470990 8.651203 8.536938 28 C 6.765742 12.668128 9.339894 9.152213 9.048315 29 C 6.320644 11.710507 8.140341 8.424764 8.342945 30 C 5.016050 10.423269 6.934699 7.042663 6.975947 31 C 8.184335 13.995382 10.583559 10.572450 10.461187 32 H 8.234395 5.162171 5.288436 5.572651 6.131286 33 H 4.951287 5.642894 5.549250 2.718125 3.450196 34 H 4.890173 2.569238 4.530048 2.405802 2.088771 35 H 8.317351 2.599158 4.548800 6.102693 5.916244 36 H 3.769387 6.177012 2.222228 3.379914 3.598027 37 H 2.425344 9.527813 7.692252 5.228803 5.119681 38 H 4.370670 11.250465 8.821333 7.142591 7.031235 39 H 6.733243 13.309474 10.493791 9.431590 9.305568 40 H 7.160412 12.072693 8.283214 9.061948 8.989063 41 H 4.975127 9.729387 6.001395 6.617082 6.576768 42 H 4.808730 6.182237 2.383719 3.301215 4.069838 43 H 3.747629 6.598341 3.933134 2.495922 3.431884 6 7 8 9 10 6 N 0.000000 7 N 2.276094 0.000000 8 N 2.196879 1.361760 0.000000 9 N 7.969698 6.872483 5.994550 0.000000 10 N 15.514069 14.277735 13.469178 7.608878 0.000000 11 C 1.360852 1.324835 2.083142 7.946420 15.444998 12 C 1.321489 2.218855 1.351071 6.772244 14.277560 13 C 3.600477 2.435100 1.442359 4.622496 12.038297 14 C 4.293436 3.355910 2.474210 3.783258 11.383375 15 C 4.275584 3.154743 2.851622 4.755729 12.215433 16 C 4.093428 3.621410 3.386510 5.753053 13.178333 17 C 4.657138 4.140591 4.314489 6.864547 14.108421 18 C 5.354636 4.310747 4.793281 7.139923 14.151157 19 C 5.449821 3.887685 4.392868 6.363748 13.275021 20 C 4.954052 3.286632 3.461960 5.170574 12.309580 21 C 5.730648 4.561450 3.761803 2.383359 9.943183 22 C 6.698759 5.781961 4.812448 1.343156 8.906230 23 C 8.412091 7.894709 6.741603 2.313110 7.761650 24 C 8.820658 7.944321 6.940680 1.344426 6.858934 25 C 10.236434 9.242495 8.296679 2.435696 5.393507 26 C 11.223124 10.396095 9.365143 3.717146 4.833642 27 C 12.542192 11.617155 10.633518 4.858558 3.511867 28 C 12.964061 11.816504 10.954960 5.063701 2.593579 29 C 12.125833 10.819799 10.061819 4.216322 3.515159 30 C 10.758813 9.502052 8.714594 2.832455 4.835697 31 C 14.363010 13.162261 12.332088 6.457137 1.168699 32 H 2.150242 2.098941 3.125081 8.883304 16.348574 33 H 2.152877 3.243951 2.134058 6.581656 13.988312 34 H 3.940671 4.037447 3.533604 5.919324 13.358597 35 H 6.116079 5.166669 5.774701 8.114758 14.943157 36 H 6.245447 4.725343 4.194932 2.555933 9.743759 37 H 9.129654 8.788608 7.579005 3.348832 7.688912 38 H 11.056487 10.442530 9.320815 4.072084 5.635359 39 H 13.333714 12.514553 11.480414 5.822522 3.491084 40 H 12.633958 11.177655 10.529008 4.856202 3.496007 41 H 10.174418 8.770266 8.093075 2.467777 5.656358 42 H 4.224050 2.507859 2.055214 4.697280 11.871923 43 H 4.011766 3.254023 2.081297 4.504258 11.731795 11 12 13 14 15 11 C 0.000000 12 C 2.086585 0.000000 13 C 3.465763 2.524280 0.000000 14 C 4.262016 3.237997 1.550135 0.000000 15 C 3.963611 3.618359 2.529987 1.561899 0.000000 16 C 3.990387 3.688121 3.518015 2.560055 1.396070 17 C 4.331897 4.604800 4.640755 3.833095 2.401724 18 C 4.684995 5.368395 5.026207 4.366794 2.807597 19 C 4.618850 5.277892 4.362344 3.841622 2.406270 20 C 4.263652 4.485627 3.127513 2.578502 1.394533 21 C 5.614807 4.631169 2.493942 1.476283 2.479738 22 C 6.768740 5.493197 3.513947 2.568390 3.708194 23 C 8.750867 7.127773 5.526893 4.734521 5.964514 24 C 8.949585 7.564725 5.596032 4.792777 5.883094 25 C 10.304376 8.983845 6.911901 6.158200 7.163314 26 C 11.403972 9.938572 8.011265 7.288711 8.372402 27 C 12.669063 11.262372 9.251017 8.550615 9.575934 28 C 12.946916 11.720447 9.536098 8.845091 9.739691 29 C 11.994668 10.928526 8.637612 7.944057 8.726369 30 C 10.654250 9.561155 7.298723 6.571062 7.391532 31 C 14.315023 13.123475 10.905403 10.236070 11.093032 32 H 1.081266 3.129817 4.452564 5.210176 4.700891 33 H 3.147687 1.080266 2.851910 3.361971 4.044871 34 H 4.199019 3.467819 3.746123 2.775276 2.170573 35 H 5.401989 6.284803 6.088845 5.453612 3.893315 36 H 5.899438 5.256334 2.942660 2.194167 2.701400 37 H 9.576424 7.840143 6.427554 5.681834 6.931307 38 H 11.365188 9.756530 8.032711 7.324198 8.496047 39 H 13.530844 12.038656 10.120255 9.435480 10.506488 40 H 12.395128 11.481634 9.110326 8.444886 9.102129 41 H 9.959818 9.032600 6.688421 5.964783 6.653414 42 H 3.758499 3.344932 1.088526 2.182598 2.840658 43 H 4.132885 2.788620 1.093155 2.155556 3.467191 16 17 18 19 20 16 C 0.000000 17 C 1.388490 0.000000 18 C 2.434639 1.397035 0.000000 19 C 2.770713 2.373450 1.376572 0.000000 20 C 2.398684 2.739710 2.393459 1.367671 0.000000 21 C 3.617711 4.778332 5.097068 4.352585 3.048709 22 C 4.639005 5.857928 6.297326 5.638161 4.382822 23 C 6.644921 7.912353 8.530031 8.002396 6.783195 24 C 6.751883 7.921637 8.320882 7.631186 6.437942 25 C 8.071865 9.171283 9.461575 8.703392 7.565323 26 C 9.199647 10.341686 10.724550 10.026217 8.875082 27 C 10.438105 11.529486 11.829200 11.081979 9.972726 28 C 10.686960 11.683184 11.820298 10.982844 9.944959 29 C 9.737970 10.665507 10.690871 9.792559 8.798727 30 C 8.401673 9.374470 9.461429 8.587916 7.539756 31 C 12.050233 13.007390 13.088416 12.227022 11.231358 32 H 4.625578 4.665640 4.838227 4.868846 4.788569 33 H 4.055930 5.131941 6.052786 6.003948 5.110519 34 H 1.083182 2.135394 3.403190 3.852552 3.394901 35 H 3.404191 2.146310 1.088572 2.174499 3.395870 36 H 3.991004 4.935617 4.951875 3.984889 2.736401 37 H 7.515492 8.795232 9.490023 9.024294 7.815243 38 H 9.227029 10.431189 10.945668 10.334778 9.150886 39 H 11.321095 12.439504 12.798804 12.089045 10.967268 40 H 10.156269 10.989743 10.881054 9.922949 9.013669 41 H 7.725509 8.624431 8.600469 7.665375 6.660232 42 H 4.037267 4.978986 5.064947 4.151631 2.930750 43 H 4.372352 5.591045 6.075913 5.432699 4.162375 21 22 23 24 25 21 C 0.000000 22 C 1.381178 0.000000 23 C 3.799709 2.435276 0.000000 24 C 3.533705 2.227618 1.400419 0.000000 25 C 4.808204 3.603404 2.542873 1.465588 0.000000 26 C 6.025469 4.728915 3.004088 2.502997 1.402740 27 C 7.225655 5.986591 4.388046 3.771940 2.423247 28 C 7.427758 6.336849 5.208279 4.265372 2.799930 29 C 6.483213 5.551943 4.962017 3.755116 2.423003 30 C 5.117230 4.168772 3.790728 2.478544 1.403256 31 C 8.803980 7.746377 6.607272 5.690239 4.224809 32 H 6.528685 7.738735 9.785290 9.934115 11.268002 33 H 4.661080 5.274842 6.591134 7.205839 8.646006 34 H 3.915543 4.710042 6.424756 6.752646 8.133004 35 H 6.147200 7.324875 9.532263 9.294624 10.390393 36 H 1.084913 2.085222 4.466208 3.873985 4.929485 37 H 4.846941 3.499017 1.081545 2.234528 2.927488 38 H 6.200534 4.837970 2.690422 2.737157 2.165465 39 H 8.160012 6.875551 5.041395 4.648734 3.407459 40 H 6.968785 6.196554 5.910395 4.625244 3.407698 41 H 4.488644 3.779776 4.068186 2.668903 2.148285 42 H 2.686775 3.814630 5.964041 5.791112 6.979007 43 H 2.788180 3.420704 5.061198 5.278459 6.593164 26 27 28 29 30 26 C 0.000000 27 C 1.384576 0.000000 28 C 2.412144 1.403399 0.000000 29 C 2.790717 2.429451 1.403840 0.000000 30 C 2.417385 2.791119 2.412322 1.384037 0.000000 31 C 3.713984 2.449303 1.424880 2.451547 3.715201 32 H 12.401599 13.649202 13.875484 12.877105 11.551373 33 H 9.485635 10.838000 11.413357 10.732223 9.365831 34 H 9.147752 10.438626 10.824734 9.987709 8.632919 35 H 11.658106 12.728477 12.670600 11.517901 10.330351 36 H 6.257595 7.332149 7.327854 6.234308 4.934005 37 H 2.862794 4.193642 5.249644 5.291065 4.307827 38 H 1.085317 2.131005 3.389439 3.875963 3.407372 39 H 2.147856 1.084476 2.158115 3.411014 3.875573 40 H 3.875381 3.410862 2.158245 1.084689 2.147761 41 H 3.395912 3.875502 3.399660 2.146912 1.084473 42 H 8.160706 9.313825 9.450781 8.454785 7.170633 43 H 7.572552 8.830122 9.224406 8.443828 7.121310 31 32 33 34 35 31 C 0.000000 32 H 15.229085 0.000000 33 H 12.827066 4.162923 0.000000 34 H 12.213624 4.919319 3.584557 0.000000 35 H 13.905002 5.371112 6.997420 4.275864 0.000000 36 H 8.642220 6.712252 5.457338 4.527913 5.947963 37 H 6.575295 10.628679 7.195842 7.189979 10.484443 38 H 4.578273 12.395343 9.198174 9.049666 11.904353 39 H 2.670434 14.531533 11.547671 11.254563 13.703812 40 H 2.673264 13.225149 11.372367 10.505119 11.653120 41 H 4.595443 10.808737 8.949139 8.069838 9.448188 42 H 10.770869 4.602210 3.837056 4.495210 6.089062 43 H 10.596752 5.163331 2.771819 4.400414 7.146074 36 37 38 39 40 36 H 0.000000 37 H 5.544906 0.000000 38 H 6.605930 2.180567 0.000000 39 H 8.333035 4.634258 2.455851 0.000000 40 H 6.562101 6.318761 4.960595 4.304750 0.000000 41 H 4.125280 4.796311 4.299850 4.959972 2.481680 42 H 2.724392 6.924833 8.312186 10.234443 8.815879 43 H 3.399054 5.869790 7.502764 9.635736 9.002596 41 42 43 41 H 0.000000 42 H 6.460309 0.000000 43 H 6.643194 1.782475 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): 0.3453460 0.0570129 0.0542849 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 2809.6029594459 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14576.chk" B after Tr= 0.000000 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= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1684 174. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3294 1775. Error on total polarization charges = 0.00790 SCF Done: E(RM06L) = -1754.61121754 A.U. after 5 cycles NFock= 5 Conv=0.23D-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 -0.000000192 0.000000268 0.000000640 2 9 0.000001923 -0.000001994 -0.000000619 3 9 0.000000441 -0.000000545 -0.000000563 4 8 0.000000682 -0.000000471 0.000000692 5 1 0.000000743 -0.000000660 0.000000407 6 7 0.000001468 -0.000001446 0.000001262 7 7 0.000001815 -0.000001072 0.000000772 8 7 0.000000689 -0.000000821 0.000000734 9 7 -0.000000676 0.000000585 -0.000000142 10 7 -0.000003100 0.000002694 -0.000001166 11 6 0.000001678 -0.000001488 0.000000986 12 6 0.000002042 -0.000001068 0.000001447 13 6 0.000000607 -0.000000423 0.000000653 14 6 0.000000554 -0.000000549 0.000000322 15 6 0.000000826 -0.000000904 -0.000000314 16 6 0.000001230 -0.000001288 -0.000000191 17 6 0.000001601 -0.000001630 -0.000000561 18 6 0.000001464 -0.000001659 -0.000001046 19 6 0.000001042 -0.000001368 -0.000001075 20 6 0.000000834 -0.000000951 -0.000000654 21 6 0.000000123 -0.000000107 -0.000000020 22 6 -0.000000134 0.000000174 0.000000170 23 6 -0.000000571 0.000000755 0.000000582 24 6 -0.000000905 0.000000864 -0.000000005 25 6 -0.000001357 0.000001255 -0.000000201 26 6 -0.000001634 0.000001576 0.000000074 27 6 -0.000002078 0.000001931 -0.000000210 28 6 -0.000002257 0.000002010 -0.000000706 29 6 -0.000001987 0.000001676 -0.000000947 30 6 -0.000001542 0.000001329 -0.000000692 31 6 -0.000002744 0.000002393 -0.000000930 32 1 0.000002005 -0.000001741 0.000000839 33 1 0.000001351 -0.000000874 0.000001562 34 1 0.000001356 -0.000001270 0.000000126 35 1 0.000001694 -0.000001966 -0.000001383 36 1 -0.000000008 -0.000000082 -0.000000369 37 1 -0.000000766 0.000000946 0.000000788 38 1 -0.000001493 0.000001548 0.000000432 39 1 -0.000002292 0.000002206 -0.000000008 40 1 -0.000002131 0.000001715 -0.000001331 41 1 -0.000001327 0.000001046 -0.000000876 42 1 0.000000524 -0.000000391 0.000000494 43 1 0.000000503 -0.000000203 0.000001029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003100 RMS 0.000001225 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 0.000000052 Search for a local minimum. Step number 28 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 28 DE= 6.37D-12 DEPred=-8.03D-12 R=-7.93D-01 Trust test=-7.93D-01 RLast= 2.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00176 0.00411 0.00618 0.00962 0.01138 Eigenvalues --- 0.01268 0.01532 0.01562 0.01649 0.01799 Eigenvalues --- 0.01811 0.01830 0.02001 0.02041 0.02048 Eigenvalues --- 0.02092 0.02119 0.02127 0.02133 0.02169 Eigenvalues --- 0.02173 0.02193 0.02206 0.02212 0.02226 Eigenvalues --- 0.02262 0.02299 0.02311 0.02445 0.02467 Eigenvalues --- 0.02491 0.03058 0.03647 0.04584 0.05187 Eigenvalues --- 0.05534 0.06440 0.06779 0.07041 0.07358 Eigenvalues --- 0.08409 0.08491 0.09233 0.12739 0.13922 Eigenvalues --- 0.15143 0.15779 0.15885 0.15972 0.15995 Eigenvalues --- 0.16004 0.16005 0.16010 0.16034 0.16203 Eigenvalues --- 0.16310 0.17569 0.20307 0.21379 0.22079 Eigenvalues --- 0.22906 0.23002 0.23415 0.23610 0.23786 Eigenvalues --- 0.23985 0.24323 0.24716 0.24875 0.24983 Eigenvalues --- 0.24991 0.25189 0.25423 0.25894 0.26079 Eigenvalues --- 0.26296 0.30482 0.32130 0.33248 0.34125 Eigenvalues --- 0.34220 0.34693 0.34855 0.35031 0.35068 Eigenvalues --- 0.35142 0.35188 0.35291 0.35464 0.35599 Eigenvalues --- 0.35789 0.36195 0.36368 0.37885 0.39700 Eigenvalues --- 0.40168 0.41434 0.41594 0.41829 0.42304 Eigenvalues --- 0.43377 0.43968 0.44755 0.44977 0.45254 Eigenvalues --- 0.45984 0.46348 0.46677 0.46796 0.49034 Eigenvalues --- 0.49291 0.50995 0.51204 0.51563 0.52450 Eigenvalues --- 0.53273 0.54287 0.54627 0.55012 0.56094 Eigenvalues --- 0.58975 0.65481 1.22459 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-5.11305754D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76359649D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000357 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 3.37950 -0.00000 0.00000 -0.00000 -0.00000 3.37950 R2 3.19963 0.00000 0.00000 0.00000 0.00000 3.19963 R3 2.54831 -0.00000 0.00000 -0.00000 -0.00000 2.54831 R4 2.58758 0.00000 0.00000 0.00000 0.00000 2.58758 R5 1.82705 0.00000 0.00000 -0.00000 -0.00000 1.82705 R6 2.67906 -0.00000 0.00000 -0.00000 -0.00000 2.67906 R7 2.57164 0.00000 0.00000 0.00000 0.00000 2.57164 R8 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R9 2.57335 -0.00000 0.00000 -0.00000 -0.00000 2.57335 R10 2.50358 -0.00000 0.00000 0.00000 0.00000 2.50358 R11 2.55315 0.00000 0.00000 0.00000 0.00000 2.55315 R12 2.72566 0.00000 0.00000 0.00000 0.00000 2.72566 R13 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R14 2.54060 -0.00000 0.00000 -0.00000 -0.00000 2.54060 R15 2.20852 -0.00000 0.00000 0.00000 0.00000 2.20852 R16 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R17 2.04141 -0.00000 0.00000 -0.00000 -0.00000 2.04141 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R20 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R21 2.95156 0.00000 0.00000 0.00000 0.00000 2.95156 R22 2.78977 -0.00000 0.00000 -0.00000 -0.00000 2.78977 R23 2.63819 -0.00000 0.00000 -0.00000 -0.00000 2.63819 R24 2.63529 0.00000 0.00000 0.00000 0.00000 2.63529 R25 2.62387 -0.00000 0.00000 -0.00000 -0.00000 2.62387 R26 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R27 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R28 2.60134 -0.00000 0.00000 -0.00000 -0.00000 2.60134 R29 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R30 2.58452 -0.00000 0.00000 -0.00000 -0.00000 2.58452 R31 2.61005 0.00000 0.00000 0.00000 0.00000 2.61005 R32 2.05019 0.00000 0.00000 -0.00000 -0.00000 2.05019 R33 2.64641 0.00000 0.00000 0.00000 0.00000 2.64641 R34 2.04382 0.00000 0.00000 -0.00000 -0.00000 2.04382 R35 2.76956 0.00000 0.00000 0.00000 0.00000 2.76956 R36 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R37 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R38 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R39 2.05095 0.00000 0.00000 -0.00000 -0.00000 2.05095 R40 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R41 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R42 2.65287 0.00000 0.00000 0.00000 0.00000 2.65287 R43 2.69263 0.00000 0.00000 -0.00000 -0.00000 2.69263 R44 2.61545 -0.00000 0.00000 -0.00000 -0.00000 2.61545 R45 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R46 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.54859 -0.00000 0.00000 -0.00000 -0.00000 1.54859 A2 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A3 1.78245 -0.00000 0.00000 -0.00000 -0.00000 1.78245 A4 1.77449 -0.00000 0.00000 -0.00000 -0.00000 1.77449 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10346 -0.00000 0.00000 0.00000 0.00000 2.10346 A7 2.25592 0.00000 0.00000 0.00000 0.00000 2.25592 A8 1.95412 -0.00000 0.00000 -0.00000 -0.00000 1.95412 A9 2.02237 0.00000 0.00000 0.00000 0.00000 2.02237 A10 2.14662 -0.00000 0.00000 -0.00000 -0.00000 2.14662 A11 2.11415 -0.00000 0.00000 -0.00000 -0.00000 2.11415 A12 1.92979 -0.00000 0.00000 -0.00000 -0.00000 1.92979 A13 2.21802 -0.00000 0.00000 -0.00000 -0.00000 2.21802 A14 2.13537 0.00000 0.00000 0.00000 0.00000 2.13537 A15 1.94592 0.00000 0.00000 0.00000 0.00000 1.94593 A16 1.88103 -0.00000 0.00000 -0.00000 -0.00000 1.88103 A17 1.91240 -0.00000 0.00000 -0.00000 -0.00000 1.91240 A18 1.92671 -0.00000 0.00000 0.00000 0.00000 1.92671 A19 1.88534 -0.00000 0.00000 -0.00000 -0.00000 1.88534 A20 1.91244 0.00000 0.00000 -0.00000 -0.00000 1.91244 A21 1.81953 0.00000 0.00000 0.00000 0.00000 1.81953 A22 1.94054 -0.00000 0.00000 -0.00000 -0.00000 1.94054 A23 1.95763 -0.00000 0.00000 -0.00000 -0.00000 1.95763 A24 1.89845 0.00000 0.00000 0.00000 0.00000 1.89846 A25 1.93666 -0.00000 0.00000 -0.00000 -0.00000 1.93666 A26 1.90901 -0.00000 0.00000 -0.00000 -0.00000 1.90901 A27 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A28 2.11743 0.00000 0.00000 0.00000 0.00000 2.11743 A29 2.06881 0.00000 0.00000 0.00000 0.00000 2.06881 A30 2.08043 -0.00000 0.00000 -0.00000 -0.00000 2.08043 A31 2.12401 -0.00000 0.00000 -0.00000 -0.00000 2.12401 A32 2.07710 0.00000 0.00000 0.00000 0.00000 2.07710 A33 2.06828 -0.00000 0.00000 -0.00000 -0.00000 2.06828 A34 2.08723 -0.00000 0.00000 -0.00000 -0.00000 2.08723 A35 2.12687 0.00000 0.00000 0.00000 0.00000 2.12687 A36 2.05387 -0.00000 0.00000 -0.00000 -0.00000 2.05387 A37 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A38 2.15322 -0.00000 0.00000 -0.00000 -0.00000 2.15322 A39 2.11926 0.00000 0.00000 0.00000 0.00000 2.11926 A40 2.06122 0.00000 0.00000 0.00000 0.00000 2.06122 A41 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A42 2.11499 -0.00000 0.00000 -0.00000 -0.00000 2.11499 A43 2.23367 -0.00000 0.00000 -0.00000 -0.00000 2.23367 A44 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 A45 2.00599 0.00000 0.00000 0.00000 0.00000 2.00599 A46 1.96624 0.00000 0.00000 0.00000 0.00000 1.96624 A47 2.18543 -0.00000 0.00000 -0.00000 -0.00000 2.18543 A48 2.13011 0.00000 0.00000 -0.00000 -0.00000 2.13011 A49 1.95131 -0.00000 0.00000 -0.00000 -0.00000 1.95131 A50 2.09897 0.00000 0.00000 -0.00000 -0.00000 2.09897 A51 2.23286 0.00000 0.00000 0.00000 0.00000 2.23286 A52 2.00433 0.00000 0.00000 0.00000 0.00000 2.00433 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18244 -0.00000 0.00000 -0.00000 -0.00000 2.18244 A55 2.12087 -0.00000 0.00000 -0.00000 -0.00000 2.12087 A56 2.08586 0.00000 0.00000 0.00000 0.00000 2.08586 A57 2.07646 0.00000 0.00000 0.00000 0.00000 2.07646 A58 2.10788 -0.00000 0.00000 -0.00000 -0.00000 2.10788 A59 2.10246 -0.00000 0.00000 -0.00000 -0.00000 2.10246 A60 2.07283 0.00000 0.00000 0.00000 0.00000 2.07283 A61 2.09105 -0.00000 0.00000 -0.00000 -0.00000 2.09105 A62 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A63 2.09056 0.00000 0.00000 0.00000 0.00000 2.09056 A64 2.09199 0.00000 0.00000 0.00000 0.00000 2.09199 A65 2.09428 0.00000 0.00000 0.00000 0.00000 2.09428 A66 2.09692 -0.00000 0.00000 -0.00000 -0.00000 2.09692 A67 2.09143 -0.00000 0.00000 -0.00000 -0.00000 2.09143 A68 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A69 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A70 2.10756 -0.00000 0.00000 -0.00000 -0.00000 2.10756 A71 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A72 2.10081 0.00000 0.00000 0.00000 0.00000 2.10081 A73 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 A74 3.14170 0.00000 0.00000 0.00000 0.00000 3.14170 D1 -0.01420 -0.00000 0.00000 -0.00000 -0.00000 -0.01421 D2 3.07111 -0.00000 0.00000 -0.00000 -0.00000 3.07111 D3 0.00502 0.00000 0.00000 0.00000 0.00000 0.00503 D4 3.13694 0.00000 0.00000 0.00000 0.00000 3.13694 D5 -2.98059 -0.00000 0.00000 -0.00000 -0.00000 -2.98059 D6 -0.93792 0.00000 0.00000 0.00000 0.00000 -0.93792 D7 1.20584 -0.00000 0.00000 -0.00000 -0.00000 1.20584 D8 0.00371 -0.00000 0.00000 -0.00000 -0.00000 0.00371 D9 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D10 -0.01252 0.00000 0.00000 0.00001 0.00001 -0.01251 D11 3.13290 -0.00000 0.00000 -0.00000 -0.00000 3.13290 D12 -0.01379 0.00000 0.00000 0.00001 0.00001 -0.01378 D13 -3.02983 0.00000 0.00000 0.00000 0.00000 -3.02982 D14 0.00625 -0.00000 0.00000 -0.00000 -0.00000 0.00625 D15 -3.12549 -0.00000 0.00000 -0.00000 -0.00000 -3.12550 D16 0.01751 -0.00000 0.00000 -0.00001 -0.00001 0.01750 D17 -3.12769 -0.00000 0.00000 -0.00000 -0.00000 -3.12769 D18 3.01934 -0.00000 0.00000 -0.00001 -0.00001 3.01934 D19 -0.12586 0.00000 0.00000 0.00000 0.00000 -0.12586 D20 1.72076 0.00000 0.00000 0.00000 0.00000 1.72076 D21 -0.39631 0.00000 0.00000 0.00000 0.00000 -0.39631 D22 -2.47621 0.00000 0.00000 0.00000 0.00000 -2.47621 D23 -1.26804 -0.00000 0.00000 -0.00000 -0.00000 -1.26804 D24 2.89807 -0.00000 0.00000 -0.00000 -0.00000 2.89807 D25 0.81817 -0.00000 0.00000 -0.00000 -0.00000 0.81817 D26 0.01964 0.00000 0.00000 0.00000 0.00000 0.01964 D27 -3.06771 0.00000 0.00000 0.00000 0.00000 -3.06771 D28 -0.01613 -0.00000 0.00000 -0.00000 -0.00000 -0.01613 D29 3.13191 -0.00000 0.00000 -0.00000 -0.00000 3.13191 D30 1.18839 0.00000 0.00000 0.00000 0.00000 1.18839 D31 -0.88322 0.00000 0.00000 0.00000 0.00000 -0.88322 D32 -2.98400 -0.00000 0.00000 0.00000 0.00000 -2.98399 D33 -3.00453 0.00000 0.00000 0.00000 0.00000 -3.00452 D34 1.20705 0.00000 0.00000 0.00000 0.00000 1.20705 D35 -0.89373 0.00000 0.00000 0.00000 0.00000 -0.89372 D36 -0.91379 0.00000 0.00000 0.00000 0.00000 -0.91379 D37 -2.98540 0.00000 0.00000 0.00000 0.00000 -2.98540 D38 1.19701 -0.00000 0.00000 0.00000 0.00000 1.19701 D39 -0.08806 -0.00000 0.00000 0.00000 0.00000 -0.08806 D40 -3.10488 -0.00000 0.00000 -0.00000 -0.00000 -3.10488 D41 1.90584 0.00000 0.00000 0.00000 0.00000 1.90584 D42 -1.11097 0.00000 0.00000 -0.00000 -0.00000 -1.11097 D43 -2.25956 0.00000 0.00000 0.00000 0.00000 -2.25956 D44 1.00681 0.00000 0.00000 -0.00000 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-0.00000 -3.12049 D63 -3.12205 -0.00000 0.00000 -0.00000 -0.00000 -3.12205 D64 0.06308 -0.00000 0.00000 -0.00000 -0.00000 0.06308 D65 0.06323 -0.00000 0.00000 -0.00000 -0.00000 0.06323 D66 -3.03483 0.00000 0.00000 0.00000 0.00000 -3.03483 D67 -0.03026 0.00000 0.00000 0.00000 0.00000 -0.03026 D68 3.06569 0.00000 0.00000 0.00000 0.00000 3.06569 D69 3.05015 0.00000 0.00000 0.00000 0.00000 3.05015 D70 -0.02601 -0.00000 0.00000 -0.00000 -0.00000 -0.02601 D71 0.03612 -0.00000 0.00000 -0.00000 -0.00000 0.03612 D72 3.11643 0.00000 0.00000 0.00000 0.00000 3.11643 D73 -3.08313 -0.00000 0.00000 -0.00000 -0.00000 -3.08313 D74 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281 D75 0.00505 -0.00000 0.00000 -0.00000 -0.00000 0.00505 D76 3.13984 -0.00000 0.00000 -0.00000 -0.00000 3.13984 D77 -3.12595 -0.00000 0.00000 -0.00000 -0.00000 -3.12595 D78 0.00884 0.00000 0.00000 0.00000 0.00000 0.00884 D79 -3.09427 0.00000 0.00000 -0.00000 -0.00000 -3.09427 D80 0.04487 0.00000 0.00000 -0.00000 -0.00000 0.04487 D81 0.05446 -0.00000 0.00000 -0.00000 -0.00000 0.05446 D82 -3.08958 -0.00000 0.00000 -0.00000 -0.00000 -3.08958 D83 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D84 0.00424 -0.00000 0.00000 -0.00000 -0.00000 0.00424 D85 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D86 -3.13492 0.00000 0.00000 -0.00000 -0.00000 -3.13492 D87 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D88 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D89 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D90 3.14012 -0.00000 0.00000 0.00000 0.00000 3.14012 D91 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D92 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D93 3.13597 -0.00000 0.00000 0.00000 0.00000 3.13597 D94 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D95 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D96 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D97 3.13939 -0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D100 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D101 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D102 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D103 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D104 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D105 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D106 0.00041 0.00000 0.00000 -0.00000 -0.00000 0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-6.377130D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.187244 5.354283 7.778000 2 9 0 0.038903 7.363993 1.078412 3 9 0 2.836551 10.169291 4.825004 4 8 0 2.574462 5.935245 5.054796 5 1 0 1.623972 5.758224 5.054700 6 7 0 4.935240 6.175032 1.639253 7 7 0 4.790702 8.218636 2.630916 8 7 0 4.642707 7.222813 3.547880 9 7 0 1.779343 7.734080 8.789482 10 7 0 0.066372 9.104823 16.075209 11 6 0 4.966385 7.529661 1.513044 12 6 0 4.719404 6.021729 2.933951 13 6 0 4.286750 7.529721 4.911516 14 6 0 2.768984 7.335607 5.159762 15 6 0 1.976632 8.100134 4.051969 16 6 0 1.294232 7.382818 3.067692 17 6 0 0.698257 8.070470 2.018953 18 6 0 0.721751 9.465286 1.943834 19 6 0 1.426030 10.145962 2.911109 20 6 0 2.052713 9.487497 3.932978 21 6 0 2.380223 7.854018 6.486233 22 6 0 2.095775 7.134166 7.630154 23 6 0 1.812706 5.509360 9.421926 24 6 0 1.631155 6.848305 9.789944 25 6 0 1.296357 7.312244 11.139247 26 6 0 1.189977 6.419750 12.216195 27 6 0 0.873703 6.875026 13.484952 28 6 0 0.656996 8.244695 13.700763 29 6 0 0.762251 9.146290 12.629868 30 6 0 1.078930 8.679909 11.365842 31 6 0 0.332438 8.717669 15.005079 32 1 0 5.132577 8.029340 0.568674 33 1 0 4.615693 5.090303 3.471227 34 1 0 1.265425 6.300021 3.069541 35 1 0 0.154839 9.959381 1.156770 36 1 0 2.325139 8.931704 6.598456 37 1 0 1.731107 4.630931 10.047580 38 1 0 1.359285 5.357800 12.069530 39 1 0 0.794070 6.179963 14.313585 40 1 0 0.594739 10.204536 12.799004 41 1 0 1.162923 9.368723 10.532437 42 1 0 4.573939 8.561557 5.105743 43 1 0 4.828117 6.864999 5.589789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317019 0.000000 3 F 5.685603 5.452842 0.000000 4 O 2.811279 4.927678 4.248369 0.000000 5 H 2.810125 4.571849 4.580461 0.966834 0.000000 6 N 6.775642 5.069742 5.523370 4.158931 4.775302 7 N 6.440108 5.071516 3.526724 4.000099 4.685780 8 N 5.235896 5.226204 3.684424 2.864658 3.678082 9 N 2.617807 7.913703 4.771271 4.220889 4.228090 10 N 9.349242 15.097522 11.635038 11.738239 11.622283 11 C 7.190658 4.949386 4.740560 4.561520 5.181992 12 C 5.506553 5.210737 4.931885 3.017654 3.761477 13 C 4.166195 5.724016 3.012954 2.344102 3.201420 14 C 3.334552 4.910353 2.854189 1.417699 1.951980 15 C 4.633288 3.624739 2.370328 2.459636 2.571844 16 C 5.205711 2.352326 3.637489 2.771830 2.587708 17 C 6.539218 1.348508 4.105030 4.158807 3.926728 18 C 7.285980 2.372904 3.642683 5.056858 4.922784 19 C 6.872136 3.608636 2.377626 4.862553 4.887372 20 C 5.646746 4.088184 1.369290 3.761541 3.917851 21 C 2.820386 5.913242 2.885898 2.401755 2.648311 22 C 1.788353 6.870870 4.198761 2.880802 2.957833 23 C 1.693169 8.729276 6.625323 4.453479 4.378380 24 C 2.566955 8.870851 6.093649 4.913770 4.859101 25 C 3.990648 10.139244 7.099618 6.367906 6.288404 26 C 4.671974 11.236849 8.449851 7.310074 7.205066 27 C 6.050401 12.444204 9.470990 8.651202 8.536937 28 C 6.765742 12.668126 9.339894 9.152212 9.048314 29 C 6.320645 11.710506 8.140341 8.424763 8.342945 30 C 5.016050 10.423267 6.934699 7.042663 6.975946 31 C 8.184335 13.995380 10.583559 10.572449 10.461186 32 H 8.234398 5.162174 5.288428 5.572655 6.131290 33 H 4.951297 5.642892 5.549250 2.718132 3.450203 34 H 4.890169 2.569238 4.530049 2.405801 2.088769 35 H 8.317348 2.599158 4.548800 6.102692 5.916243 36 H 3.769387 6.177012 2.222228 3.379914 3.598027 37 H 2.425344 9.527810 7.692252 5.228802 5.119680 38 H 4.370670 11.250462 8.821333 7.142590 7.031233 39 H 6.733243 13.309471 10.493791 9.431589 9.305566 40 H 7.160412 12.072692 8.283214 9.061948 8.989063 41 H 4.975127 9.729386 6.001395 6.617082 6.576768 42 H 4.808729 6.182241 2.383724 3.301215 4.069839 43 H 3.747632 6.598339 3.933138 2.495921 3.431882 6 7 8 9 10 6 N 0.000000 7 N 2.276094 0.000000 8 N 2.196879 1.361760 0.000000 9 N 7.969699 6.872483 5.994551 0.000000 10 N 15.514071 14.277732 13.469179 7.608878 0.000000 11 C 1.360852 1.324835 2.083142 7.946419 15.444996 12 C 1.321488 2.218855 1.351071 6.772249 14.277564 13 C 3.600476 2.435100 1.442359 4.622497 12.038296 14 C 4.293435 3.355912 2.474211 3.783258 11.383375 15 C 4.275579 3.154747 2.851623 4.755728 12.215433 16 C 4.093426 3.621419 3.386513 5.753051 13.178332 17 C 4.657133 4.140599 4.314490 6.864545 14.108420 18 C 5.354628 4.310752 4.793282 7.139921 14.151156 19 C 5.449813 3.887687 4.392868 6.363747 13.275020 20 C 4.954045 3.286633 3.461959 5.170574 12.309580 21 C 5.730648 4.561450 3.761804 2.383359 9.943183 22 C 6.698761 5.781962 4.812450 1.343157 8.906230 23 C 8.412095 7.894711 6.741605 2.313110 7.761650 24 C 8.820660 7.944321 6.940682 1.344426 6.858934 25 C 10.236436 9.242494 8.296680 2.435696 5.393507 26 C 11.223128 10.396095 9.365145 3.717146 4.833642 27 C 12.542195 11.617154 10.633519 4.858558 3.511867 28 C 12.964062 11.816502 10.954961 5.063701 2.593579 29 C 12.125834 10.819797 10.061819 4.216322 3.515159 30 C 10.758814 9.502050 8.714595 2.832455 4.835697 31 C 14.363012 13.162259 12.332089 6.457137 1.168699 32 H 2.150242 2.098941 3.125081 8.883302 16.348570 33 H 2.152877 3.243951 2.134058 6.581662 13.988319 34 H 3.940672 4.037457 3.533608 5.919322 13.358595 35 H 6.116071 5.166674 5.774701 8.114756 14.943156 36 H 6.245444 4.725341 4.194931 2.555933 9.743759 37 H 9.129660 8.788610 7.579008 3.348832 7.688912 38 H 11.056492 10.442531 9.320818 4.072084 5.635359 39 H 13.333718 12.514553 11.480416 5.822522 3.491084 40 H 12.633958 11.177652 10.529007 4.856202 3.496007 41 H 10.174418 8.770264 8.093075 2.467777 5.656358 42 H 4.224050 2.507858 2.055214 4.697278 11.871920 43 H 4.011766 3.254022 2.081297 4.504261 11.731798 11 12 13 14 15 11 C 0.000000 12 C 2.086585 0.000000 13 C 3.465763 2.524281 0.000000 14 C 4.262015 3.238000 1.550135 0.000000 15 C 3.963609 3.618360 2.529988 1.561899 0.000000 16 C 3.990389 3.688123 3.518016 2.560055 1.396070 17 C 4.331897 4.604800 4.640756 3.833095 2.401724 18 C 4.684991 5.368393 5.026208 4.366794 2.807597 19 C 4.618845 5.277890 4.362346 3.841622 2.406270 20 C 4.263647 4.485626 3.127514 2.578502 1.394533 21 C 5.614806 4.631172 2.493942 1.476283 2.479738 22 C 6.768740 5.493201 3.513947 2.568390 3.708193 23 C 8.750869 7.127779 5.526893 4.734521 5.964513 24 C 8.949585 7.564730 5.596032 4.792776 5.883094 25 C 10.304376 8.983850 6.911901 6.158199 7.163313 26 C 11.403973 9.938578 8.011266 7.288711 8.372402 27 C 12.669063 11.262377 9.251017 8.550615 9.575934 28 C 12.946914 11.720451 9.536098 8.845091 9.739690 29 C 11.994665 10.928529 8.637612 7.944057 8.726369 30 C 10.654248 9.561159 7.298724 6.571062 7.391532 31 C 14.315021 13.123478 10.905403 10.236070 11.093031 32 H 1.081266 3.129817 4.452564 5.210176 4.700888 33 H 3.147687 1.080266 2.851911 3.361974 4.044871 34 H 4.199024 3.467823 3.746123 2.775275 2.170573 35 H 5.401985 6.284801 6.088847 5.453612 3.893315 36 H 5.899434 5.256335 2.942659 2.194167 2.701400 37 H 9.576427 7.840150 6.427554 5.681833 6.931306 38 H 11.365190 9.756536 8.032711 7.324197 8.496046 39 H 13.530844 12.038661 10.120255 9.435480 10.506488 40 H 12.395125 11.481637 9.110326 8.444886 9.102129 41 H 9.959815 9.032603 6.688421 5.964783 6.653414 42 H 3.758498 3.344932 1.088526 2.182598 2.840661 43 H 4.132885 2.788619 1.093155 2.155556 3.467191 16 17 18 19 20 16 C 0.000000 17 C 1.388490 0.000000 18 C 2.434638 1.397035 0.000000 19 C 2.770713 2.373449 1.376572 0.000000 20 C 2.398684 2.739710 2.393459 1.367671 0.000000 21 C 3.617710 4.778332 5.097068 4.352585 3.048709 22 C 4.639004 5.857926 6.297324 5.638160 4.382822 23 C 6.644919 7.912351 8.530029 8.002395 6.783194 24 C 6.751881 7.921635 8.320880 7.631185 6.437942 25 C 8.071864 9.171281 9.461574 8.703391 7.565323 26 C 9.199645 10.341684 10.724548 10.026216 8.875081 27 C 10.438103 11.529484 11.829198 11.081978 9.972726 28 C 10.686959 11.683182 11.820297 10.982844 9.944958 29 C 9.737969 10.665506 10.690871 9.792559 8.798727 30 C 8.401672 9.374469 9.461428 8.587915 7.539756 31 C 12.050231 13.007389 13.088415 12.227022 11.231358 32 H 4.625579 4.665640 4.838223 4.868838 4.788562 33 H 4.055931 5.131939 6.052784 6.003946 5.110518 34 H 1.083182 2.135394 3.403190 3.852552 3.394901 35 H 3.404191 2.146310 1.088572 2.174499 3.395870 36 H 3.991004 4.935618 4.951875 3.984889 2.736402 37 H 7.515489 8.795230 9.490021 9.024293 7.815243 38 H 9.227026 10.431186 10.945666 10.334777 9.150886 39 H 11.321092 12.439501 12.798802 12.089044 10.967268 40 H 10.156269 10.989743 10.881053 9.922949 9.013669 41 H 7.725508 8.624430 8.600469 7.665375 6.660232 42 H 4.037271 4.978991 5.064953 4.151636 2.930754 43 H 4.372351 5.591044 6.075913 5.432701 4.162377 21 22 23 24 25 21 C 0.000000 22 C 1.381178 0.000000 23 C 3.799709 2.435276 0.000000 24 C 3.533705 2.227618 1.400419 0.000000 25 C 4.808204 3.603404 2.542873 1.465588 0.000000 26 C 6.025469 4.728915 3.004087 2.502997 1.402740 27 C 7.225655 5.986591 4.388046 3.771940 2.423247 28 C 7.427758 6.336849 5.208279 4.265372 2.799930 29 C 6.483213 5.551943 4.962017 3.755116 2.423003 30 C 5.117230 4.168772 3.790728 2.478544 1.403256 31 C 8.803980 7.746377 6.607272 5.690239 4.224809 32 H 6.528683 7.738734 9.785291 9.934115 11.268001 33 H 4.661084 5.274849 6.591143 7.205846 8.646013 34 H 3.915542 4.710039 6.424753 6.752643 8.133001 35 H 6.147199 7.324873 9.532261 9.294622 10.390392 36 H 1.084913 2.085222 4.466208 3.873985 4.929485 37 H 4.846941 3.499017 1.081545 2.234528 2.927488 38 H 6.200534 4.837970 2.690422 2.737157 2.165465 39 H 8.160012 6.875551 5.041395 4.648733 3.407459 40 H 6.968785 6.196554 5.910395 4.625244 3.407698 41 H 4.488644 3.779776 4.068186 2.668903 2.148285 42 H 2.686774 3.814628 5.964038 5.791109 6.979004 43 H 2.788182 3.420707 5.061200 5.278461 6.593167 26 27 28 29 30 26 C 0.000000 27 C 1.384576 0.000000 28 C 2.412144 1.403399 0.000000 29 C 2.790717 2.429451 1.403840 0.000000 30 C 2.417385 2.791119 2.412322 1.384037 0.000000 31 C 3.713984 2.449304 1.424880 2.451547 3.715201 32 H 12.401598 13.649201 13.875481 12.877101 11.551370 33 H 9.485643 10.838008 11.413364 10.732230 9.365837 34 H 9.147749 10.438623 10.824732 9.987707 8.632917 35 H 11.658104 12.728475 12.670598 11.517901 10.330350 36 H 6.257595 7.332149 7.327854 6.234308 4.934005 37 H 2.862794 4.193642 5.249643 5.291065 4.307827 38 H 1.085317 2.131005 3.389439 3.875963 3.407372 39 H 2.147856 1.084476 2.158115 3.411014 3.875573 40 H 3.875381 3.410862 2.158245 1.084689 2.147761 41 H 3.395912 3.875502 3.399660 2.146912 1.084473 42 H 8.160702 9.313821 9.450778 8.454781 7.170630 43 H 7.572554 8.830124 9.224409 8.443831 7.121313 31 32 33 34 35 31 C 0.000000 32 H 15.229082 0.000000 33 H 12.827073 4.162923 0.000000 34 H 12.213622 4.919324 3.584559 0.000000 35 H 13.905001 5.371107 6.997417 4.275864 0.000000 36 H 8.642220 6.712246 5.457341 4.527913 5.947963 37 H 6.575295 10.628681 7.195851 7.189976 10.484441 38 H 4.578273 12.395344 9.198182 9.049662 11.904350 39 H 2.670434 14.531533 11.547679 11.254560 13.703810 40 H 2.673264 13.225143 11.372373 10.505118 11.653120 41 H 4.595443 10.808732 8.949145 8.069837 9.448187 42 H 10.770865 4.602210 3.837055 4.495212 6.089067 43 H 10.596755 5.163331 2.771818 4.400412 7.146074 36 37 38 39 40 36 H 0.000000 37 H 5.544906 0.000000 38 H 6.605930 2.180567 0.000000 39 H 8.333035 4.634258 2.455851 0.000000 40 H 6.562101 6.318761 4.960595 4.304750 0.000000 41 H 4.125280 4.796311 4.299850 4.959972 2.481680 42 H 2.724390 6.924830 8.312183 10.234440 8.815875 43 H 3.399056 5.869790 7.502766 9.635738 9.002598 41 42 43 41 H 0.000000 42 H 6.460306 0.000000 43 H 6.643196 1.782475 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): 0.3453460 0.0570128 0.0542849 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 2809.6028721765 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14576.chk" B after Tr= 0.000000 -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= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 621. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2482 1693. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1942. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2496 1731. Error on total polarization charges = 0.00790 SCF Done: E(RM06L) = -1754.61121754 A.U. after 4 cycles NFock= 4 Conv=0.46D-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 -0.000000007 0.000000304 0.000000831 2 9 0.000001891 -0.000002029 -0.000000646 3 9 0.000000493 -0.000000615 -0.000000597 4 8 0.000000844 -0.000000546 0.000000603 5 1 0.000000714 -0.000000604 0.000000385 6 7 0.000002123 -0.000001352 0.000001404 7 7 0.000000895 -0.000001124 0.000000573 8 7 0.000001539 -0.000000845 0.000001076 9 7 -0.000000601 0.000000521 -0.000000090 10 7 -0.000003105 0.000002690 -0.000001173 11 6 0.000001864 -0.000001546 0.000000894 12 6 0.000000887 -0.000001006 0.000001204 13 6 0.000000698 -0.000000462 0.000000745 14 6 0.000000593 -0.000000593 0.000000262 15 6 0.000000934 -0.000000889 -0.000000163 16 6 0.000001272 -0.000001313 -0.000000255 17 6 0.000001534 -0.000001654 -0.000000647 18 6 0.000001433 -0.000001761 -0.000001098 19 6 0.000001097 -0.000001099 -0.000001062 20 6 0.000000857 -0.000000993 -0.000000537 21 6 0.000000132 -0.000000113 0.000000019 22 6 -0.000000271 0.000000176 0.000000073 23 6 -0.000000738 0.000000803 0.000000468 24 6 -0.000000827 0.000000825 0.000000072 25 6 -0.000001342 0.000001235 -0.000000216 26 6 -0.000001630 0.000001616 0.000000016 27 6 -0.000002068 0.000001927 -0.000000236 28 6 -0.000002259 0.000001983 -0.000000720 29 6 -0.000001985 0.000001680 -0.000000971 30 6 -0.000001534 0.000001256 -0.000000701 31 6 -0.000002742 0.000002414 -0.000000874 32 1 0.000002046 -0.000001732 0.000000822 33 1 0.000001309 -0.000000895 0.000001597 34 1 0.000001360 -0.000001295 0.000000096 35 1 0.000001663 -0.000001943 -0.000001421 36 1 -0.000000004 -0.000000059 -0.000000366 37 1 -0.000000778 0.000000994 0.000000751 38 1 -0.000001500 0.000001563 0.000000445 39 1 -0.000002297 0.000002201 0.000000016 40 1 -0.000002137 0.000001734 -0.000001319 41 1 -0.000001326 0.000001060 -0.000000884 42 1 0.000000500 -0.000000312 0.000000480 43 1 0.000000475 -0.000000204 0.000001143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003105 RMS 0.000001224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000048 Search for a local minimum. Step number 29 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 29 DE= 8.19D-12 DEPred=-6.38D-12 R=-1.28D+00 Trust test=-1.28D+00 RLast= 2.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00176 0.00407 0.00623 0.00953 0.01138 Eigenvalues --- 0.01269 0.01532 0.01562 0.01653 0.01799 Eigenvalues --- 0.01811 0.01829 0.02000 0.02041 0.02048 Eigenvalues --- 0.02093 0.02119 0.02127 0.02135 0.02169 Eigenvalues --- 0.02173 0.02193 0.02206 0.02212 0.02226 Eigenvalues --- 0.02261 0.02300 0.02310 0.02443 0.02468 Eigenvalues --- 0.02490 0.03127 0.03704 0.04572 0.05182 Eigenvalues --- 0.05535 0.06448 0.06786 0.07030 0.07351 Eigenvalues --- 0.08409 0.08505 0.09234 0.12733 0.13842 Eigenvalues --- 0.15128 0.15770 0.15884 0.15971 0.15995 Eigenvalues --- 0.16003 0.16006 0.16010 0.16034 0.16191 Eigenvalues --- 0.16300 0.17561 0.20325 0.21337 0.22079 Eigenvalues --- 0.22897 0.22989 0.23422 0.23604 0.23787 Eigenvalues --- 0.23983 0.24331 0.24709 0.24876 0.24983 Eigenvalues --- 0.24991 0.25190 0.25415 0.25876 0.26080 Eigenvalues --- 0.26291 0.30418 0.32112 0.33249 0.34131 Eigenvalues --- 0.34195 0.34689 0.34855 0.35032 0.35070 Eigenvalues --- 0.35143 0.35191 0.35291 0.35468 0.35598 Eigenvalues --- 0.35790 0.36189 0.36383 0.37852 0.39688 Eigenvalues --- 0.40164 0.41431 0.41586 0.41858 0.42305 Eigenvalues --- 0.43382 0.43990 0.44767 0.44991 0.45259 Eigenvalues --- 0.45956 0.46350 0.46675 0.46789 0.49015 Eigenvalues --- 0.49265 0.50984 0.51208 0.51555 0.52474 Eigenvalues --- 0.53275 0.54267 0.54609 0.55024 0.56071 Eigenvalues --- 0.58990 0.65461 1.22456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-4.11182591D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76228918D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000335 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 3.37950 -0.00000 0.00000 -0.00000 -0.00000 3.37950 R2 3.19963 -0.00000 0.00000 -0.00000 -0.00000 3.19962 R3 2.54831 0.00000 0.00000 0.00000 0.00000 2.54831 R4 2.58758 0.00000 0.00000 0.00000 0.00000 2.58758 R5 1.82705 0.00000 0.00000 0.00000 0.00000 1.82705 R6 2.67906 -0.00000 0.00000 -0.00000 -0.00000 2.67906 R7 2.57164 -0.00000 0.00000 -0.00000 -0.00000 2.57164 R8 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R9 2.57335 0.00000 0.00000 0.00000 0.00000 2.57335 R10 2.50358 0.00000 0.00000 0.00000 0.00000 2.50358 R11 2.55315 0.00000 0.00000 -0.00000 -0.00000 2.55315 R12 2.72566 -0.00000 0.00000 -0.00000 -0.00000 2.72566 R13 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R14 2.54060 -0.00000 0.00000 -0.00000 -0.00000 2.54060 R15 2.20852 -0.00000 0.00000 -0.00000 -0.00000 2.20852 R16 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R17 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R20 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R21 2.95156 0.00000 0.00000 -0.00000 -0.00000 2.95156 R22 2.78977 0.00000 0.00000 0.00000 0.00000 2.78977 R23 2.63819 0.00000 0.00000 0.00000 0.00000 2.63819 R24 2.63529 0.00000 0.00000 0.00000 0.00000 2.63529 R25 2.62387 0.00000 0.00000 0.00000 0.00000 2.62387 R26 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R27 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R28 2.60134 0.00000 0.00000 0.00000 0.00000 2.60134 R29 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R30 2.58452 0.00000 0.00000 0.00000 0.00000 2.58452 R31 2.61005 0.00000 0.00000 -0.00000 -0.00000 2.61005 R32 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 R33 2.64641 -0.00000 0.00000 -0.00000 -0.00000 2.64641 R34 2.04382 -0.00000 0.00000 -0.00000 -0.00000 2.04382 R35 2.76956 -0.00000 0.00000 -0.00000 -0.00000 2.76956 R36 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R37 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R38 2.61647 -0.00000 0.00000 0.00000 0.00000 2.61647 R39 2.05095 -0.00000 0.00000 -0.00000 -0.00000 2.05095 R40 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R41 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R42 2.65287 0.00000 0.00000 0.00000 0.00000 2.65287 R43 2.69263 0.00000 0.00000 0.00000 0.00000 2.69263 R44 2.61545 0.00000 0.00000 0.00000 0.00000 2.61545 R45 2.04976 0.00000 0.00000 0.00000 0.00000 2.04977 R46 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.54859 -0.00000 0.00000 0.00000 0.00000 1.54859 A2 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A3 1.78245 0.00000 0.00000 0.00000 0.00000 1.78245 A4 1.77449 0.00000 0.00000 0.00000 0.00000 1.77449 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10346 0.00000 0.00000 0.00000 0.00000 2.10346 A7 2.25592 -0.00000 0.00000 -0.00000 -0.00000 2.25592 A8 1.95412 0.00000 0.00000 0.00000 0.00000 1.95412 A9 2.02237 -0.00000 0.00000 -0.00000 -0.00000 2.02237 A10 2.14662 0.00000 0.00000 0.00000 0.00000 2.14662 A11 2.11415 0.00000 0.00000 0.00000 0.00000 2.11415 A12 1.92979 0.00000 0.00000 0.00000 0.00000 1.92979 A13 2.21802 -0.00000 0.00000 0.00000 0.00000 2.21802 A14 2.13537 -0.00000 0.00000 -0.00000 -0.00000 2.13537 A15 1.94593 -0.00000 0.00000 -0.00000 -0.00000 1.94592 A16 1.88103 0.00000 0.00000 0.00000 0.00000 1.88103 A17 1.91240 0.00000 0.00000 0.00000 0.00000 1.91240 A18 1.92671 0.00000 0.00000 -0.00000 -0.00000 1.92671 A19 1.88534 0.00000 0.00000 0.00000 0.00000 1.88534 A20 1.91244 -0.00000 0.00000 0.00000 0.00000 1.91244 A21 1.81953 -0.00000 0.00000 -0.00000 -0.00000 1.81953 A22 1.94054 0.00000 0.00000 0.00000 0.00000 1.94054 A23 1.95763 0.00000 0.00000 0.00000 0.00000 1.95763 A24 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89845 A25 1.93666 0.00000 0.00000 -0.00000 -0.00000 1.93666 A26 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A28 2.11743 -0.00000 0.00000 -0.00000 -0.00000 2.11743 A29 2.06881 0.00000 0.00000 -0.00000 -0.00000 2.06881 A30 2.08043 0.00000 0.00000 0.00000 0.00000 2.08043 A31 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A32 2.07710 -0.00000 0.00000 -0.00000 -0.00000 2.07710 A33 2.06828 -0.00000 0.00000 -0.00000 -0.00000 2.06828 A34 2.08723 0.00000 0.00000 0.00000 0.00000 2.08723 A35 2.12687 0.00000 0.00000 0.00000 0.00000 2.12687 A36 2.05387 0.00000 0.00000 0.00000 0.00000 2.05387 A37 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A38 2.15322 -0.00000 0.00000 -0.00000 -0.00000 2.15322 A39 2.11926 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A40 2.06122 -0.00000 0.00000 -0.00000 -0.00000 2.06122 A41 2.10518 0.00000 0.00000 -0.00000 -0.00000 2.10518 A42 2.11499 0.00000 0.00000 0.00000 0.00000 2.11499 A43 2.23367 0.00000 0.00000 0.00000 0.00000 2.23367 A44 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 A45 2.00599 -0.00000 0.00000 0.00000 0.00000 2.00599 A46 1.96624 -0.00000 0.00000 -0.00000 -0.00000 1.96624 A47 2.18543 0.00000 0.00000 0.00000 0.00000 2.18543 A48 2.13011 -0.00000 0.00000 -0.00000 -0.00000 2.13011 A49 1.95131 0.00000 0.00000 0.00000 0.00000 1.95131 A50 2.09897 -0.00000 0.00000 -0.00000 -0.00000 2.09897 A51 2.23286 -0.00000 0.00000 -0.00000 -0.00000 2.23286 A52 2.00433 -0.00000 0.00000 -0.00000 -0.00000 2.00433 A53 2.09639 -0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18244 0.00000 0.00000 0.00000 0.00000 2.18244 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.08586 -0.00000 0.00000 -0.00000 -0.00000 2.08586 A57 2.07646 0.00000 0.00000 0.00000 0.00000 2.07646 A58 2.10788 0.00000 0.00000 0.00000 0.00000 2.10788 A59 2.10246 -0.00000 0.00000 0.00000 0.00000 2.10246 A60 2.07283 -0.00000 0.00000 -0.00000 -0.00000 2.07283 A61 2.09105 -0.00000 0.00000 -0.00000 -0.00000 2.09105 A62 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.09056 -0.00000 0.00000 -0.00000 -0.00000 2.09056 A64 2.09199 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0.00000 0.00000 0.00000 0.21022 D46 -2.95413 -0.00000 0.00000 0.00000 0.00000 -2.95413 D47 -1.81699 -0.00000 0.00000 0.00000 0.00000 -1.81699 D48 1.30185 -0.00000 0.00000 0.00000 0.00000 1.30185 D49 2.37170 0.00000 0.00000 0.00000 0.00000 2.37170 D50 -0.79265 0.00000 0.00000 0.00000 0.00000 -0.79265 D51 -3.03783 0.00000 0.00000 0.00000 0.00000 -3.03783 D52 0.04157 0.00000 0.00000 0.00000 0.00000 0.04157 D53 -0.01755 -0.00000 0.00000 -0.00000 -0.00000 -0.01755 D54 3.06185 -0.00000 0.00000 -0.00000 -0.00000 3.06185 D55 -0.00927 0.00000 0.00000 0.00000 0.00000 -0.00927 D56 3.06848 -0.00000 0.00000 -0.00000 -0.00000 3.06848 D57 -3.02759 0.00000 0.00000 0.00000 0.00000 -3.02759 D58 0.05017 0.00000 0.00000 0.00000 0.00000 0.05017 D59 -3.13776 0.00000 0.00000 0.00000 0.00000 -3.13776 D60 -0.03939 0.00000 0.00000 0.00000 0.00000 -0.03939 D61 0.06433 0.00000 0.00000 0.00000 0.00000 0.06433 D62 -3.12049 0.00000 0.00000 0.00000 0.00000 -3.12049 D63 -3.12205 0.00000 0.00000 0.00000 0.00000 -3.12205 D64 0.06308 -0.00000 0.00000 -0.00000 -0.00000 0.06308 D65 0.06323 0.00000 0.00000 0.00000 0.00000 0.06323 D66 -3.03483 -0.00000 0.00000 -0.00000 -0.00000 -3.03483 D67 -0.03026 -0.00000 0.00000 -0.00000 -0.00000 -0.03026 D68 3.06569 -0.00000 0.00000 -0.00000 -0.00000 3.06569 D69 3.05015 -0.00000 0.00000 -0.00000 -0.00000 3.05015 D70 -0.02601 0.00000 0.00000 0.00000 0.00000 -0.02601 D71 0.03612 0.00000 0.00000 0.00000 0.00000 0.03612 D72 3.11643 -0.00000 0.00000 -0.00000 -0.00000 3.11643 D73 -3.08313 0.00000 0.00000 0.00000 0.00000 -3.08313 D74 -0.00281 0.00000 0.00000 -0.00000 -0.00000 -0.00281 D75 0.00505 0.00000 0.00000 0.00000 0.00000 0.00505 D76 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D77 -3.12595 0.00000 0.00000 0.00000 0.00000 -3.12595 D78 0.00884 -0.00000 0.00000 -0.00000 -0.00000 0.00884 D79 -3.09427 -0.00000 0.00000 0.00000 0.00000 -3.09427 D80 0.04487 -0.00000 0.00000 0.00000 0.00000 0.04487 D81 0.05446 0.00000 0.00000 0.00000 0.00000 0.05446 D82 -3.08958 0.00000 0.00000 0.00000 0.00000 -3.08958 D83 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D84 0.00424 -0.00000 0.00000 -0.00000 -0.00000 0.00424 D85 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D86 -3.13492 -0.00000 0.00000 0.00000 0.00000 -3.13492 D87 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D88 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D89 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D90 3.14012 0.00000 0.00000 -0.00000 -0.00000 3.14012 D91 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13597 0.00000 0.00000 -0.00000 -0.00000 3.13597 D94 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D95 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D96 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D97 3.13939 0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D100 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D101 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D102 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D103 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D104 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D105 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D106 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.019504D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.187248 5.354284 7.778000 2 9 0 0.038906 7.363995 1.078410 3 9 0 2.836550 10.169292 4.825005 4 8 0 2.574463 5.935247 5.054795 5 1 0 1.623973 5.758225 5.054699 6 7 0 4.935244 6.175025 1.639257 7 7 0 4.790696 8.218632 2.630912 8 7 0 4.642705 7.222812 3.547881 9 7 0 1.779343 7.734081 8.789483 10 7 0 0.066371 9.104821 16.075210 11 6 0 4.966385 7.529654 1.513044 12 6 0 4.719401 6.021726 2.933956 13 6 0 4.286749 7.529724 4.911516 14 6 0 2.768984 7.335609 5.159762 15 6 0 1.976631 8.100136 4.051969 16 6 0 1.294232 7.382820 3.067691 17 6 0 0.698258 8.070473 2.018951 18 6 0 0.721751 9.465289 1.943834 19 6 0 1.426030 10.145964 2.911110 20 6 0 2.052712 9.487499 3.932979 21 6 0 2.380222 7.854019 6.486233 22 6 0 2.095776 7.134167 7.630154 23 6 0 1.812707 5.509360 9.421925 24 6 0 1.631156 6.848305 9.789944 25 6 0 1.296357 7.312244 11.139247 26 6 0 1.189978 6.419749 12.216195 27 6 0 0.873704 6.875025 13.484952 28 6 0 0.656996 8.244694 13.700763 29 6 0 0.762250 9.146289 12.629868 30 6 0 1.078929 8.679908 11.365842 31 6 0 0.332438 8.717667 15.005079 32 1 0 5.132578 8.029330 0.568672 33 1 0 4.615691 5.090302 3.471235 34 1 0 1.265426 6.300023 3.069538 35 1 0 0.154840 9.959384 1.156769 36 1 0 2.325136 8.931706 6.598456 37 1 0 1.731109 4.630931 10.047579 38 1 0 1.359288 5.357800 12.069530 39 1 0 0.794072 6.179962 14.313585 40 1 0 0.594737 10.204534 12.799004 41 1 0 1.162922 9.368723 10.532438 42 1 0 4.573936 8.561562 5.105739 43 1 0 4.828117 6.865006 5.589791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317023 0.000000 3 F 5.685603 5.452842 0.000000 4 O 2.811280 4.927679 4.248369 0.000000 5 H 2.810128 4.571850 4.580460 0.966834 0.000000 6 N 6.775637 5.069746 5.523375 4.158928 4.775298 7 N 6.440105 5.071507 3.526727 4.000094 4.685774 8 N 5.235893 5.226202 3.684425 2.864654 3.678078 9 N 2.617807 7.913706 4.771271 4.220890 4.228092 10 N 9.349242 15.097524 11.635038 11.738239 11.622284 11 C 7.190654 4.949384 4.740567 4.561516 5.181987 12 C 5.506546 5.210737 4.931886 3.017648 3.761470 13 C 4.166194 5.724015 3.012952 2.344101 3.201419 14 C 3.334552 4.910353 2.854188 1.417699 1.951980 15 C 4.633289 3.624740 2.370328 2.459636 2.571844 16 C 5.205713 2.352326 3.637488 2.771830 2.587709 17 C 6.539221 1.348508 4.105030 4.158808 3.926729 18 C 7.285982 2.372904 3.642683 5.056859 4.922784 19 C 6.872138 3.608636 2.377626 4.862554 4.887373 20 C 5.646747 4.088184 1.369290 3.761541 3.917851 21 C 2.820386 5.913243 2.885897 2.401756 2.648312 22 C 1.788353 6.870873 4.198761 2.880803 2.957834 23 C 1.693169 8.729278 6.625323 4.453479 4.378382 24 C 2.566955 8.870853 6.093649 4.913770 4.859103 25 C 3.990648 10.139246 7.099618 6.367906 6.288405 26 C 4.671973 11.236852 8.449850 7.310074 7.205067 27 C 6.050400 12.444206 9.470990 8.651202 8.536938 28 C 6.765742 12.668128 9.339894 9.152212 9.048315 29 C 6.320644 11.710508 8.140341 8.424764 8.342946 30 C 5.016050 10.423269 6.934699 7.042663 6.975947 31 C 8.184335 13.995382 10.583559 10.572450 10.461187 32 H 8.234395 5.162170 5.288436 5.572651 6.131285 33 H 4.951288 5.642895 5.549250 2.718126 3.450196 34 H 4.890173 2.569238 4.530049 2.405802 2.088770 35 H 8.317350 2.599158 4.548800 6.102693 5.916243 36 H 3.769387 6.177012 2.222227 3.379914 3.598027 37 H 2.425344 9.527812 7.692252 5.228803 5.119681 38 H 4.370670 11.250464 8.821332 7.142590 7.031234 39 H 6.733243 13.309474 10.493790 9.431589 9.305567 40 H 7.160412 12.072694 8.283214 9.061948 8.989063 41 H 4.975127 9.729388 6.001394 6.617082 6.576769 42 H 4.808730 6.182237 2.383719 3.301215 4.069838 43 H 3.747630 6.598340 3.933135 2.495923 3.431884 6 7 8 9 10 6 N 0.000000 7 N 2.276094 0.000000 8 N 2.196879 1.361760 0.000000 9 N 7.969698 6.872483 5.994550 0.000000 10 N 15.514069 14.277735 13.469178 7.608878 0.000000 11 C 1.360852 1.324835 2.083142 7.946420 15.444998 12 C 1.321489 2.218855 1.351071 6.772245 14.277560 13 C 3.600477 2.435100 1.442359 4.622496 12.038296 14 C 4.293435 3.355910 2.474210 3.783258 11.383375 15 C 4.275583 3.154743 2.851622 4.755729 12.215433 16 C 4.093428 3.621411 3.386511 5.753053 13.178334 17 C 4.657138 4.140591 4.314489 6.864547 14.108422 18 C 5.354635 4.310747 4.793282 7.139923 14.151157 19 C 5.449821 3.887686 4.392869 6.363748 13.275021 20 C 4.954052 3.286633 3.461961 5.170574 12.309580 21 C 5.730648 4.561450 3.761803 2.383359 9.943183 22 C 6.698759 5.781961 4.812448 1.343157 8.906230 23 C 8.412090 7.894709 6.741603 2.313110 7.761650 24 C 8.820657 7.944321 6.940680 1.344426 6.858934 25 C 10.236433 9.242495 8.296679 2.435696 5.393508 26 C 11.223124 10.396095 9.365143 3.717146 4.833642 27 C 12.542192 11.617155 10.633518 4.858558 3.511867 28 C 12.964060 11.816504 10.954960 5.063701 2.593579 29 C 12.125833 10.819799 10.061819 4.216322 3.515159 30 C 10.758813 9.502052 8.714594 2.832454 4.835697 31 C 14.363010 13.162261 12.332088 6.457137 1.168699 32 H 2.150242 2.098941 3.125081 8.883304 16.348574 33 H 2.152877 3.243951 2.134058 6.581656 13.988311 34 H 3.940671 4.037448 3.533605 5.919324 13.358597 35 H 6.116079 5.166669 5.774701 8.114758 14.943158 36 H 6.245447 4.725343 4.194932 2.555933 9.743759 37 H 9.129654 8.788608 7.579005 3.348832 7.688912 38 H 11.056487 10.442530 9.320815 4.072084 5.635359 39 H 13.333714 12.514553 11.480414 5.822521 3.491084 40 H 12.633958 11.177655 10.529007 4.856202 3.496007 41 H 10.174418 8.770266 8.093075 2.467777 5.656358 42 H 4.224050 2.507859 2.055214 4.697280 11.871923 43 H 4.011766 3.254023 2.081297 4.504258 11.731795 11 12 13 14 15 11 C 0.000000 12 C 2.086585 0.000000 13 C 3.465763 2.524280 0.000000 14 C 4.262015 3.237998 1.550135 0.000000 15 C 3.963611 3.618359 2.529987 1.561899 0.000000 16 C 3.990387 3.688122 3.518015 2.560055 1.396070 17 C 4.331897 4.604800 4.640755 3.833095 2.401724 18 C 4.684995 5.368395 5.026207 4.366794 2.807597 19 C 4.618851 5.277893 4.362345 3.841622 2.406270 20 C 4.263652 4.485628 3.127513 2.578502 1.394533 21 C 5.614807 4.631170 2.493942 1.476283 2.479738 22 C 6.768740 5.493197 3.513947 2.568390 3.708194 23 C 8.750867 7.127773 5.526893 4.734521 5.964514 24 C 8.949585 7.564726 5.596031 4.792777 5.883094 25 C 10.304376 8.983845 6.911901 6.158199 7.163314 26 C 11.403972 9.938572 8.011265 7.288711 8.372402 27 C 12.669063 11.262372 9.251017 8.550615 9.575934 28 C 12.946915 11.720447 9.536098 8.845091 9.739691 29 C 11.994667 10.928525 8.637612 7.944057 8.726369 30 C 10.654249 9.561155 7.298723 6.571062 7.391532 31 C 14.315022 13.123474 10.905403 10.236070 11.093032 32 H 1.081266 3.129817 4.452564 5.210176 4.700890 33 H 3.147687 1.080266 2.851910 3.361972 4.044872 34 H 4.199019 3.467820 3.746123 2.775276 2.170573 35 H 5.401989 6.284804 6.088845 5.453612 3.893316 36 H 5.899438 5.256335 2.942660 2.194167 2.701400 37 H 9.576424 7.840143 6.427554 5.681833 6.931307 38 H 11.365188 9.756530 8.032711 7.324197 8.496046 39 H 13.530843 12.038655 10.120255 9.435480 10.506488 40 H 12.395128 11.481634 9.110326 8.444886 9.102129 41 H 9.959818 9.032600 6.688421 5.964783 6.653414 42 H 3.758499 3.344932 1.088526 2.182598 2.840658 43 H 4.132885 2.788620 1.093155 2.155556 3.467191 16 17 18 19 20 16 C 0.000000 17 C 1.388490 0.000000 18 C 2.434639 1.397035 0.000000 19 C 2.770713 2.373450 1.376572 0.000000 20 C 2.398684 2.739710 2.393459 1.367671 0.000000 21 C 3.617711 4.778332 5.097068 4.352586 3.048709 22 C 4.639005 5.857928 6.297326 5.638161 4.382822 23 C 6.644920 7.912352 8.530030 8.002396 6.783194 24 C 6.751882 7.921637 8.320882 7.631186 6.437942 25 C 8.071865 9.171283 9.461575 8.703392 7.565323 26 C 9.199647 10.341685 10.724549 10.026216 8.875081 27 C 10.438104 11.529486 11.829200 11.081978 9.972726 28 C 10.686961 11.683184 11.820298 10.982844 9.944959 29 C 9.737970 10.665507 10.690872 9.792560 8.798728 30 C 8.401673 9.374470 9.461429 8.587916 7.539756 31 C 12.050233 13.007391 13.088416 12.227023 11.231358 32 H 4.625578 4.665640 4.838227 4.868846 4.788569 33 H 4.055931 5.131942 6.052787 6.003949 5.110519 34 H 1.083182 2.135394 3.403190 3.852553 3.394901 35 H 3.404191 2.146310 1.088572 2.174499 3.395870 36 H 3.991004 4.935618 4.951875 3.984889 2.736401 37 H 7.515491 8.795232 9.490022 9.024293 7.815243 38 H 9.227028 10.431188 10.945668 10.334778 9.150886 39 H 11.321094 12.439503 12.798803 12.089045 10.967268 40 H 10.156270 10.989744 10.881054 9.922950 9.013670 41 H 7.725510 8.624432 8.600470 7.665375 6.660232 42 H 4.037268 4.978987 5.064948 4.151631 2.930750 43 H 4.372352 5.591045 6.075913 5.432699 4.162375 21 22 23 24 25 21 C 0.000000 22 C 1.381178 0.000000 23 C 3.799709 2.435276 0.000000 24 C 3.533705 2.227618 1.400419 0.000000 25 C 4.808204 3.603404 2.542873 1.465588 0.000000 26 C 6.025469 4.728915 3.004087 2.502996 1.402740 27 C 7.225655 5.986591 4.388046 3.771940 2.423247 28 C 7.427758 6.336849 5.208279 4.265372 2.799930 29 C 6.483213 5.551943 4.962017 3.755116 2.423003 30 C 5.117230 4.168772 3.790728 2.478544 1.403256 31 C 8.803980 7.746377 6.607272 5.690239 4.224809 32 H 6.528685 7.738735 9.785289 9.934115 11.268002 33 H 4.661080 5.274843 6.591134 7.205839 8.646006 34 H 3.915543 4.710041 6.424756 6.752646 8.133004 35 H 6.147200 7.324875 9.532263 9.294624 10.390393 36 H 1.084913 2.085222 4.466208 3.873985 4.929485 37 H 4.846941 3.499017 1.081545 2.234528 2.927488 38 H 6.200534 4.837970 2.690422 2.737157 2.165465 39 H 8.160012 6.875551 5.041395 4.648733 3.407459 40 H 6.968785 6.196554 5.910395 4.625244 3.407698 41 H 4.488644 3.779776 4.068186 2.668903 2.148285 42 H 2.686775 3.814630 5.964041 5.791112 6.979007 43 H 2.788180 3.420704 5.061198 5.278459 6.593164 26 27 28 29 30 26 C 0.000000 27 C 1.384576 0.000000 28 C 2.412144 1.403399 0.000000 29 C 2.790717 2.429451 1.403840 0.000000 30 C 2.417385 2.791119 2.412322 1.384037 0.000000 31 C 3.713985 2.449304 1.424880 2.451547 3.715202 32 H 12.401598 13.649202 13.875484 12.877105 11.551373 33 H 9.485635 10.838000 11.413357 10.732223 9.365831 34 H 9.147751 10.438626 10.824734 9.987709 8.632919 35 H 11.658105 12.728476 12.670600 11.517902 10.330352 36 H 6.257595 7.332149 7.327854 6.234308 4.934005 37 H 2.862793 4.193642 5.249643 5.291065 4.307827 38 H 1.085317 2.131005 3.389439 3.875963 3.407372 39 H 2.147856 1.084476 2.158115 3.411014 3.875573 40 H 3.875381 3.410862 2.158245 1.084689 2.147761 41 H 3.395912 3.875502 3.399660 2.146912 1.084473 42 H 8.160705 9.313824 9.450781 8.454784 7.170632 43 H 7.572552 8.830122 9.224406 8.443828 7.121310 31 32 33 34 35 31 C 0.000000 32 H 15.229085 0.000000 33 H 12.827066 4.162923 0.000000 34 H 12.213624 4.919319 3.584558 0.000000 35 H 13.905002 5.371112 6.997421 4.275864 0.000000 36 H 8.642220 6.712251 5.457338 4.527914 5.947963 37 H 6.575295 10.628678 7.195842 7.189978 10.484443 38 H 4.578273 12.395343 9.198174 9.049665 11.904352 39 H 2.670434 14.531533 11.547671 11.254563 13.703812 40 H 2.673264 13.225148 11.372367 10.505120 11.653121 41 H 4.595443 10.808736 8.949139 8.069839 9.448189 42 H 10.770869 4.602210 3.837056 4.495210 6.089062 43 H 10.596752 5.163331 2.771818 4.400414 7.146074 36 37 38 39 40 36 H 0.000000 37 H 5.544906 0.000000 38 H 6.605930 2.180567 0.000000 39 H 8.333035 4.634258 2.455851 0.000000 40 H 6.562101 6.318761 4.960595 4.304750 0.000000 41 H 4.125280 4.796311 4.299850 4.959972 2.481680 42 H 2.724392 6.924833 8.312186 10.234443 8.815878 43 H 3.399054 5.869789 7.502764 9.635736 9.002595 41 42 43 41 H 0.000000 42 H 6.460308 0.000000 43 H 6.643193 1.782475 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): 0.3453460 0.0570129 0.0542849 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 2809.6029467683 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14576.chk" B after Tr= -0.000000 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= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2686. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2922 928. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2686. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2639 607. Error on total polarization charges = 0.00790 SCF Done: E(RM06L) = -1754.61121754 A.U. after 4 cycles NFock= 4 Conv=0.95D-08 -V/T= 2.0064 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000155 0.000000266 0.000000541 2 9 0.000001926 -0.000001971 -0.000000604 3 9 0.000000361 -0.000000648 -0.000000683 4 8 0.000000688 -0.000000487 0.000000679 5 1 0.000000750 -0.000000655 0.000000412 6 7 0.000001551 -0.000001463 0.000001339 7 7 0.000001691 -0.000001060 0.000000685 8 7 0.000000816 -0.000000859 0.000000802 9 7 -0.000000648 0.000000659 -0.000000259 10 7 -0.000003109 0.000002704 -0.000001138 11 6 0.000001700 -0.000001432 0.000001000 12 6 0.000001893 -0.000001093 0.000001358 13 6 0.000000583 -0.000000400 0.000000680 14 6 0.000000576 -0.000000500 0.000000316 15 6 0.000000790 -0.000000766 -0.000000387 16 6 0.000001264 -0.000001265 -0.000000146 17 6 0.000001601 -0.000001618 -0.000000587 18 6 0.000001531 -0.000001485 -0.000000970 19 6 0.000001049 -0.000001784 -0.000001035 20 6 0.000000850 -0.000000798 -0.000000628 21 6 0.000000131 -0.000000094 -0.000000071 22 6 -0.000000141 0.000000227 0.000000120 23 6 -0.000000591 0.000000716 0.000000657 24 6 -0.000000909 0.000000825 0.000000083 25 6 -0.000001366 0.000001275 -0.000000172 26 6 -0.000001641 0.000001576 0.000000107 27 6 -0.000002086 0.000001968 -0.000000184 28 6 -0.000002267 0.000002031 -0.000000675 29 6 -0.000001993 0.000001656 -0.000000915 30 6 -0.000001550 0.000001352 -0.000000675 31 6 -0.000002718 0.000002360 -0.000001016 32 1 0.000002013 -0.000001743 0.000000836 33 1 0.000001343 -0.000000861 0.000001564 34 1 0.000001357 -0.000001267 0.000000116 35 1 0.000001700 -0.000001991 -0.000001364 36 1 -0.000000007 -0.000000103 -0.000000362 37 1 -0.000000781 0.000000869 0.000000847 38 1 -0.000001488 0.000001511 0.000000423 39 1 -0.000002292 0.000002202 -0.000000008 40 1 -0.000002130 0.000001711 -0.000001335 41 1 -0.000001324 0.000001055 -0.000000895 42 1 0.000000519 -0.000000407 0.000000488 43 1 0.000000515 -0.000000214 0.000001053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003109 RMS 0.000001225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000056 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 17 18 30 DE= 1.27D-11 DEPred=-5.02D-12 R=-2.54D+00 Trust test=-2.54D+00 RLast= 2.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00176 0.00410 0.00620 0.00964 0.01139 Eigenvalues --- 0.01269 0.01532 0.01562 0.01649 0.01799 Eigenvalues --- 0.01811 0.01830 0.02001 0.02041 0.02048 Eigenvalues --- 0.02092 0.02119 0.02127 0.02135 0.02169 Eigenvalues --- 0.02173 0.02193 0.02206 0.02212 0.02226 Eigenvalues --- 0.02261 0.02299 0.02309 0.02444 0.02468 Eigenvalues --- 0.02492 0.03112 0.03670 0.04584 0.05187 Eigenvalues --- 0.05535 0.06454 0.06772 0.07044 0.07342 Eigenvalues --- 0.08409 0.08495 0.09235 0.12724 0.14002 Eigenvalues --- 0.15121 0.15770 0.15883 0.15969 0.15995 Eigenvalues --- 0.16003 0.16005 0.16010 0.16034 0.16201 Eigenvalues --- 0.16311 0.17598 0.20298 0.21355 0.22081 Eigenvalues --- 0.22909 0.23010 0.23418 0.23603 0.23789 Eigenvalues --- 0.23981 0.24320 0.24701 0.24875 0.24983 Eigenvalues --- 0.24992 0.25191 0.25410 0.25865 0.26080 Eigenvalues --- 0.26286 0.30535 0.32130 0.33245 0.34132 Eigenvalues --- 0.34232 0.34696 0.34853 0.35033 0.35070 Eigenvalues --- 0.35142 0.35186 0.35290 0.35464 0.35608 Eigenvalues --- 0.35792 0.36197 0.36403 0.37889 0.39640 Eigenvalues --- 0.40207 0.41431 0.41586 0.41849 0.42305 Eigenvalues --- 0.43400 0.43978 0.44762 0.44984 0.45258 Eigenvalues --- 0.45945 0.46371 0.46684 0.46816 0.49050 Eigenvalues --- 0.49234 0.50986 0.51171 0.51492 0.52475 Eigenvalues --- 0.53271 0.54227 0.54614 0.55042 0.56052 Eigenvalues --- 0.58989 0.65489 1.22448 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-3.88540969D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76242854D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000316 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 3.37950 0.00000 0.00000 0.00000 0.00000 3.37950 R2 3.19962 0.00000 0.00000 0.00000 0.00000 3.19963 R3 2.54831 -0.00000 0.00000 -0.00000 -0.00000 2.54831 R4 2.58758 -0.00000 0.00000 -0.00000 -0.00000 2.58758 R5 1.82705 0.00000 0.00000 -0.00000 -0.00000 1.82705 R6 2.67906 -0.00000 0.00000 -0.00000 -0.00000 2.67906 R7 2.57164 0.00000 0.00000 0.00000 0.00000 2.57164 R8 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R9 2.57335 0.00000 0.00000 0.00000 0.00000 2.57335 R10 2.50358 -0.00000 0.00000 -0.00000 -0.00000 2.50358 R11 2.55315 0.00000 0.00000 0.00000 0.00000 2.55315 R12 2.72566 0.00000 0.00000 0.00000 0.00000 2.72566 R13 2.53820 0.00000 0.00000 -0.00000 -0.00000 2.53820 R14 2.54060 0.00000 0.00000 0.00000 0.00000 2.54060 R15 2.20852 0.00000 0.00000 0.00000 0.00000 2.20852 R16 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R17 2.04141 -0.00000 0.00000 -0.00000 -0.00000 2.04141 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R20 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R21 2.95156 0.00000 0.00000 0.00000 0.00000 2.95156 R22 2.78977 -0.00000 0.00000 -0.00000 -0.00000 2.78977 R23 2.63819 -0.00000 0.00000 -0.00000 -0.00000 2.63819 R24 2.63529 -0.00000 0.00000 -0.00000 -0.00000 2.63529 R25 2.62387 -0.00000 0.00000 -0.00000 -0.00000 2.62387 R26 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R27 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R28 2.60134 -0.00000 0.00000 -0.00000 -0.00000 2.60134 R29 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R30 2.58452 -0.00000 0.00000 -0.00000 -0.00000 2.58452 R31 2.61005 0.00000 0.00000 0.00000 0.00000 2.61005 R32 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R33 2.64641 0.00000 0.00000 0.00000 0.00000 2.64641 R34 2.04382 0.00000 0.00000 0.00000 0.00000 2.04382 R35 2.76956 0.00000 0.00000 0.00000 0.00000 2.76956 R36 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R37 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R38 2.61647 0.00000 0.00000 -0.00000 -0.00000 2.61647 R39 2.05095 0.00000 0.00000 0.00000 0.00000 2.05095 R40 2.65204 -0.00000 0.00000 0.00000 0.00000 2.65204 R41 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R42 2.65287 -0.00000 0.00000 -0.00000 -0.00000 2.65287 R43 2.69263 -0.00000 0.00000 -0.00000 -0.00000 2.69263 R44 2.61545 -0.00000 0.00000 -0.00000 -0.00000 2.61545 R45 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R46 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.54859 0.00000 0.00000 0.00000 0.00000 1.54859 A2 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A3 1.78245 -0.00000 0.00000 0.00000 0.00000 1.78245 A4 1.77449 -0.00000 0.00000 -0.00000 -0.00000 1.77449 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10346 -0.00000 0.00000 -0.00000 -0.00000 2.10346 A7 2.25592 0.00000 0.00000 0.00000 0.00000 2.25592 A8 1.95412 0.00000 0.00000 0.00000 0.00000 1.95412 A9 2.02237 0.00000 0.00000 0.00000 0.00000 2.02237 A10 2.14662 -0.00000 0.00000 -0.00000 -0.00000 2.14662 A11 2.11415 -0.00000 0.00000 -0.00000 -0.00000 2.11415 A12 1.92979 -0.00000 0.00000 -0.00000 -0.00000 1.92979 A13 2.21802 0.00000 0.00000 -0.00000 -0.00000 2.21802 A14 2.13537 0.00000 0.00000 0.00000 0.00000 2.13537 A15 1.94592 0.00000 0.00000 0.00000 0.00000 1.94593 A16 1.88103 -0.00000 0.00000 -0.00000 -0.00000 1.88103 A17 1.91240 -0.00000 0.00000 -0.00000 -0.00000 1.91240 A18 1.92671 -0.00000 0.00000 0.00000 0.00000 1.92671 A19 1.88534 -0.00000 0.00000 -0.00000 -0.00000 1.88534 A20 1.91244 0.00000 0.00000 -0.00000 -0.00000 1.91244 A21 1.81953 0.00000 0.00000 0.00000 0.00000 1.81953 A22 1.94054 -0.00000 0.00000 -0.00000 -0.00000 1.94054 A23 1.95763 -0.00000 0.00000 -0.00000 -0.00000 1.95763 A24 1.89845 0.00000 0.00000 0.00000 0.00000 1.89846 A25 1.93666 -0.00000 0.00000 -0.00000 -0.00000 1.93666 A26 1.90901 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A45 2.00599 -0.00000 0.00000 -0.00000 -0.00000 2.00599 A46 1.96624 -0.00000 0.00000 -0.00000 -0.00000 1.96624 A47 2.18543 -0.00000 0.00000 -0.00000 -0.00000 2.18543 A48 2.13011 0.00000 0.00000 0.00000 0.00000 2.13011 A49 1.95131 -0.00000 0.00000 -0.00000 -0.00000 1.95131 A50 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A51 2.23286 0.00000 0.00000 0.00000 0.00000 2.23286 A52 2.00433 0.00000 0.00000 0.00000 0.00000 2.00433 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18244 0.00000 0.00000 0.00000 0.00000 2.18244 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.08586 0.00000 0.00000 0.00000 0.00000 2.08586 A57 2.07646 -0.00000 0.00000 -0.00000 -0.00000 2.07646 A58 2.10788 -0.00000 0.00000 -0.00000 -0.00000 2.10788 A59 2.10246 -0.00000 0.00000 -0.00000 -0.00000 2.10246 A60 2.07283 0.00000 0.00000 0.00000 0.00000 2.07283 A61 2.09105 0.00000 0.00000 0.00000 0.00000 2.09105 A62 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A63 2.09056 0.00000 0.00000 0.00000 0.00000 2.09056 A64 2.09199 0.00000 0.00000 0.00000 0.00000 2.09199 A65 2.09428 -0.00000 0.00000 -0.00000 -0.00000 2.09428 A66 2.09692 -0.00000 0.00000 -0.00000 -0.00000 2.09692 A67 2.09143 0.00000 0.00000 0.00000 0.00000 2.09143 A68 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A69 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A70 2.10756 -0.00000 0.00000 -0.00000 -0.00000 2.10756 A71 2.07482 -0.00000 0.00000 -0.00000 -0.00000 2.07482 A72 2.10081 0.00000 0.00000 0.00000 0.00000 2.10081 A73 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 A74 3.14170 0.00000 0.00000 0.00000 0.00000 3.14170 D1 -0.01420 -0.00000 0.00000 -0.00000 -0.00000 -0.01421 D2 3.07111 -0.00000 0.00000 -0.00000 -0.00000 3.07111 D3 0.00503 0.00000 0.00000 0.00000 0.00000 0.00503 D4 3.13694 0.00000 0.00000 0.00000 0.00000 3.13694 D5 -2.98059 -0.00000 0.00000 -0.00000 -0.00000 -2.98059 D6 -0.93792 0.00000 0.00000 -0.00000 -0.00000 -0.93792 D7 1.20585 -0.00000 0.00000 -0.00000 -0.00000 1.20584 D8 0.00371 -0.00000 0.00000 -0.00000 -0.00000 0.00371 D9 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D10 -0.01252 0.00000 0.00000 0.00000 0.00000 -0.01251 D11 3.13290 -0.00000 0.00000 -0.00000 -0.00000 3.13290 D12 -0.01378 0.00000 0.00000 0.00001 0.00001 -0.01378 D13 -3.02983 0.00000 0.00000 0.00000 0.00000 -3.02982 D14 0.00625 -0.00000 0.00000 -0.00000 -0.00000 0.00625 D15 -3.12549 -0.00000 0.00000 -0.00000 -0.00000 -3.12550 D16 0.01751 -0.00000 0.00000 -0.00001 -0.00001 0.01750 D17 -3.12769 -0.00000 0.00000 -0.00000 -0.00000 -3.12769 D18 3.01934 -0.00000 0.00000 -0.00000 -0.00000 3.01934 D19 -0.12586 0.00000 0.00000 0.00000 0.00000 -0.12586 D20 1.72076 0.00000 0.00000 0.00000 0.00000 1.72076 D21 -0.39631 0.00000 0.00000 0.00000 0.00000 -0.39631 D22 -2.47621 0.00000 0.00000 0.00000 0.00000 -2.47621 D23 -1.26804 -0.00000 0.00000 -0.00000 -0.00000 -1.26804 D24 2.89807 -0.00000 0.00000 -0.00000 -0.00000 2.89807 D25 0.81817 -0.00000 0.00000 -0.00000 -0.00000 0.81817 D26 0.01964 0.00000 0.00000 0.00000 0.00000 0.01964 D27 -3.06771 0.00000 0.00000 0.00000 0.00000 -3.06771 D28 -0.01613 0.00000 0.00000 -0.00000 -0.00000 -0.01613 D29 3.13191 -0.00000 0.00000 -0.00000 -0.00000 3.13191 D30 1.18839 0.00000 0.00000 0.00000 0.00000 1.18839 D31 -0.88322 0.00000 0.00000 0.00000 0.00000 -0.88322 D32 -2.98400 -0.00000 0.00000 0.00000 0.00000 -2.98399 D33 -3.00453 0.00000 0.00000 0.00000 0.00000 -3.00452 D34 1.20705 0.00000 0.00000 0.00000 0.00000 1.20705 D35 -0.89373 0.00000 0.00000 0.00000 0.00000 -0.89372 D36 -0.91379 0.00000 0.00000 0.00000 0.00000 -0.91379 D37 -2.98540 0.00000 0.00000 0.00000 0.00000 -2.98540 D38 1.19701 -0.00000 0.00000 0.00000 0.00000 1.19701 D39 -0.08806 -0.00000 0.00000 0.00000 0.00000 -0.08806 D40 -3.10488 -0.00000 0.00000 -0.00000 -0.00000 -3.10488 D41 1.90584 0.00000 0.00000 0.00000 0.00000 1.90584 D42 -1.11097 0.00000 0.00000 0.00000 0.00000 -1.11097 D43 -2.25956 0.00000 0.00000 0.00000 0.00000 -2.25956 D44 1.00681 0.00000 0.00000 0.00000 0.00000 1.00681 D45 0.21022 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-0.00000 -0.00000 0.05446 D82 -3.08958 -0.00000 0.00000 0.00000 0.00000 -3.08958 D83 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D84 0.00424 0.00000 0.00000 0.00000 0.00000 0.00424 D85 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D86 -3.13492 0.00000 0.00000 -0.00000 -0.00000 -3.13492 D87 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D88 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D89 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D90 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D91 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D92 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D93 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D94 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D95 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D96 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D100 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D101 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D102 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D103 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D104 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D105 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D106 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.217397D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.187244 5.354283 7.778000 2 9 0 0.038903 7.363994 1.078412 3 9 0 2.836552 10.169291 4.825003 4 8 0 2.574462 5.935245 5.054796 5 1 0 1.623972 5.758224 5.054700 6 7 0 4.935241 6.175032 1.639253 7 7 0 4.790701 8.218636 2.630916 8 7 0 4.642707 7.222812 3.547880 9 7 0 1.779343 7.734080 8.789483 10 7 0 0.066371 9.104823 16.075209 11 6 0 4.966385 7.529661 1.513044 12 6 0 4.719403 6.021729 2.933951 13 6 0 4.286750 7.529721 4.911516 14 6 0 2.768984 7.335607 5.159762 15 6 0 1.976632 8.100134 4.051969 16 6 0 1.294231 7.382819 3.067692 17 6 0 0.698257 8.070471 2.018952 18 6 0 0.721751 9.465287 1.943834 19 6 0 1.426031 10.145962 2.911109 20 6 0 2.052714 9.487497 3.932978 21 6 0 2.380223 7.854018 6.486233 22 6 0 2.095775 7.134166 7.630154 23 6 0 1.812706 5.509360 9.421926 24 6 0 1.631155 6.848305 9.789944 25 6 0 1.296357 7.312244 11.139247 26 6 0 1.189978 6.419750 12.216196 27 6 0 0.873704 6.875026 13.484952 28 6 0 0.656996 8.244696 13.700763 29 6 0 0.762250 9.146290 12.629868 30 6 0 1.078929 8.679909 11.365842 31 6 0 0.332438 8.717670 15.005079 32 1 0 5.132578 8.029340 0.568674 33 1 0 4.615693 5.090303 3.471227 34 1 0 1.265424 6.300021 3.069541 35 1 0 0.154840 9.959382 1.156770 36 1 0 2.325139 8.931704 6.598456 37 1 0 1.731108 4.630930 10.047580 38 1 0 1.359287 5.357800 12.069531 39 1 0 0.794071 6.179964 14.313586 40 1 0 0.594737 10.204535 12.799003 41 1 0 1.162922 9.368723 10.532437 42 1 0 4.573939 8.561557 5.105743 43 1 0 4.828117 6.864999 5.589789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317020 0.000000 3 F 5.685604 5.452841 0.000000 4 O 2.811280 4.927678 4.248369 0.000000 5 H 2.810126 4.571849 4.580461 0.966834 0.000000 6 N 6.775642 5.069743 5.523369 4.158931 4.775302 7 N 6.440108 5.071515 3.526723 4.000099 4.685780 8 N 5.235896 5.226205 3.684423 2.864657 3.678082 9 N 2.617807 7.913704 4.771272 4.220889 4.228090 10 N 9.349242 15.097522 11.635038 11.738239 11.622283 11 C 7.190658 4.949387 4.740560 4.561520 5.181992 12 C 5.506552 5.210737 4.931884 3.017654 3.761477 13 C 4.166195 5.724016 3.012954 2.344102 3.201420 14 C 3.334552 4.910353 2.854189 1.417699 1.951980 15 C 4.633289 3.624739 2.370328 2.459636 2.571844 16 C 5.205711 2.352326 3.637488 2.771830 2.587709 17 C 6.539219 1.348508 4.105030 4.158807 3.926729 18 C 7.285981 2.372904 3.642683 5.056858 4.922784 19 C 6.872136 3.608635 2.377626 4.862553 4.887372 20 C 5.646747 4.088184 1.369290 3.761541 3.917851 21 C 2.820386 5.913242 2.885898 2.401756 2.648311 22 C 1.788353 6.870871 4.198762 2.880802 2.957833 23 C 1.693169 8.729277 6.625324 4.453479 4.378381 24 C 2.566955 8.870851 6.093650 4.913770 4.859101 25 C 3.990649 10.139244 7.099619 6.367906 6.288404 26 C 4.671974 11.236850 8.449851 7.310074 7.205066 27 C 6.050401 12.444204 9.470991 8.651202 8.536937 28 C 6.765742 12.668126 9.339895 9.152212 9.048314 29 C 6.320645 11.710506 8.140342 8.424763 8.342944 30 C 5.016050 10.423267 6.934700 7.042663 6.975946 31 C 8.184335 13.995380 10.583559 10.572450 10.461186 32 H 8.234398 5.162174 5.288428 5.572655 6.131290 33 H 4.951297 5.642893 5.549250 2.718132 3.450203 34 H 4.890170 2.569238 4.530048 2.405801 2.088769 35 H 8.317349 2.599158 4.548799 6.102692 5.916243 36 H 3.769387 6.177012 2.222228 3.379914 3.598027 37 H 2.425344 9.527811 7.692253 5.228803 5.119680 38 H 4.370671 11.250463 8.821334 7.142590 7.031233 39 H 6.733243 13.309472 10.493791 9.431589 9.305566 40 H 7.160412 12.072692 8.283215 9.061948 8.989062 41 H 4.975127 9.729386 6.001395 6.617082 6.576767 42 H 4.808729 6.182241 2.383723 3.301215 4.069839 43 H 3.747631 6.598340 3.933138 2.495921 3.431882 6 7 8 9 10 6 N 0.000000 7 N 2.276094 0.000000 8 N 2.196879 1.361760 0.000000 9 N 7.969699 6.872483 5.994551 0.000000 10 N 15.514071 14.277733 13.469179 7.608878 0.000000 11 C 1.360852 1.324835 2.083142 7.946419 15.444996 12 C 1.321488 2.218855 1.351071 6.772248 14.277564 13 C 3.600476 2.435100 1.442359 4.622497 12.038297 14 C 4.293435 3.355912 2.474211 3.783258 11.383375 15 C 4.275580 3.154746 2.851623 4.755729 12.215433 16 C 4.093426 3.621418 3.386513 5.753052 13.178332 17 C 4.657133 4.140598 4.314490 6.864545 14.108420 18 C 5.354628 4.310751 4.793281 7.139922 14.151156 19 C 5.449812 3.887686 4.392867 6.363747 13.275021 20 C 4.954045 3.286632 3.461959 5.170574 12.309580 21 C 5.730648 4.561450 3.761804 2.383359 9.943183 22 C 6.698761 5.781962 4.812450 1.343157 8.906230 23 C 8.412095 7.894711 6.741605 2.313110 7.761651 24 C 8.820660 7.944321 6.940682 1.344426 6.858934 25 C 10.236436 9.242494 8.296681 2.435696 5.393507 26 C 11.223128 10.396095 9.365145 3.717147 4.833642 27 C 12.542196 11.617154 10.633519 4.858559 3.511867 28 C 12.964062 11.816502 10.954961 5.063701 2.593579 29 C 12.125834 10.819797 10.061819 4.216322 3.515159 30 C 10.758814 9.502050 8.714595 2.832455 4.835697 31 C 14.363012 13.162259 12.332089 6.457137 1.168699 32 H 2.150242 2.098941 3.125081 8.883302 16.348570 33 H 2.152877 3.243951 2.134058 6.581662 13.988319 34 H 3.940672 4.037456 3.533608 5.919322 13.358595 35 H 6.116071 5.166673 5.774701 8.114757 14.943156 36 H 6.245445 4.725341 4.194931 2.555933 9.743759 37 H 9.129660 8.788610 7.579008 3.348832 7.688912 38 H 11.056492 10.442531 9.320818 4.072084 5.635359 39 H 13.333718 12.514553 11.480416 5.822522 3.491084 40 H 12.633958 11.177652 10.529008 4.856202 3.496007 41 H 10.174418 8.770264 8.093075 2.467777 5.656358 42 H 4.224050 2.507858 2.055214 4.697278 11.871920 43 H 4.011766 3.254023 2.081297 4.504261 11.731798 11 12 13 14 15 11 C 0.000000 12 C 2.086585 0.000000 13 C 3.465763 2.524281 0.000000 14 C 4.262015 3.238000 1.550135 0.000000 15 C 3.963609 3.618360 2.529988 1.561899 0.000000 16 C 3.990389 3.688124 3.518016 2.560055 1.396070 17 C 4.331897 4.604800 4.640756 3.833095 2.401724 18 C 4.684991 5.368393 5.026208 4.366794 2.807597 19 C 4.618844 5.277890 4.362345 3.841622 2.406269 20 C 4.263647 4.485626 3.127514 2.578502 1.394533 21 C 5.614806 4.631172 2.493942 1.476283 2.479738 22 C 6.768740 5.493201 3.513947 2.568390 3.708193 23 C 8.750870 7.127779 5.526893 4.734521 5.964514 24 C 8.949585 7.564730 5.596032 4.792777 5.883094 25 C 10.304376 8.983850 6.911901 6.158200 7.163314 26 C 11.403973 9.938578 8.011266 7.288711 8.372402 27 C 12.669063 11.262377 9.251017 8.550615 9.575934 28 C 12.946915 11.720451 9.536098 8.845091 9.739690 29 C 11.994666 10.928529 8.637612 7.944057 8.726369 30 C 10.654248 9.561159 7.298724 6.571063 7.391532 31 C 14.315021 13.123478 10.905403 10.236070 11.093032 32 H 1.081266 3.129817 4.452564 5.210176 4.700888 33 H 3.147687 1.080266 2.851911 3.361974 4.044872 34 H 4.199024 3.467824 3.746124 2.775275 2.170573 35 H 5.401985 6.284801 6.088846 5.453612 3.893315 36 H 5.899434 5.256335 2.942659 2.194167 2.701401 37 H 9.576428 7.840150 6.427554 5.681834 6.931307 38 H 11.365190 9.756536 8.032711 7.324198 8.496047 39 H 13.530844 12.038661 10.120255 9.435480 10.506488 40 H 12.395125 11.481637 9.110326 8.444886 9.102129 41 H 9.959816 9.032603 6.688421 5.964783 6.653414 42 H 3.758499 3.344932 1.088526 2.182598 2.840661 43 H 4.132885 2.788619 1.093155 2.155556 3.467191 16 17 18 19 20 16 C 0.000000 17 C 1.388490 0.000000 18 C 2.434638 1.397035 0.000000 19 C 2.770712 2.373449 1.376571 0.000000 20 C 2.398684 2.739710 2.393460 1.367671 0.000000 21 C 3.617710 4.778332 5.097068 4.352585 3.048709 22 C 4.639004 5.857927 6.297325 5.638160 4.382822 23 C 6.644919 7.912351 8.530030 8.002396 6.783195 24 C 6.751881 7.921635 8.320881 7.631185 6.437942 25 C 8.071864 9.171282 9.461574 8.703392 7.565323 26 C 9.199646 10.341684 10.724549 10.026216 8.875082 27 C 10.438103 11.529485 11.829199 11.081978 9.972726 28 C 10.686959 11.683183 11.820297 10.982844 9.944959 29 C 9.737969 10.665505 10.690871 9.792559 8.798728 30 C 8.401671 9.374469 9.461428 8.587916 7.539756 31 C 12.050231 13.007389 13.088415 12.227022 11.231358 32 H 4.625580 4.665640 4.838223 4.868838 4.788562 33 H 4.055931 5.131940 6.052784 6.003945 5.110518 34 H 1.083182 2.135394 3.403190 3.852552 3.394901 35 H 3.404191 2.146310 1.088571 2.174498 3.395870 36 H 3.991004 4.935618 4.951875 3.984890 2.736402 37 H 7.515490 8.795231 9.490022 9.024293 7.815244 38 H 9.227027 10.431187 10.945667 10.334778 9.150886 39 H 11.321093 12.439502 12.798803 12.089044 10.967268 40 H 10.156268 10.989742 10.881053 9.922950 9.013669 41 H 7.725508 8.624430 8.600469 7.665375 6.660232 42 H 4.037271 4.978991 5.064953 4.151636 2.930754 43 H 4.372351 5.591044 6.075913 5.432700 4.162377 21 22 23 24 25 21 C 0.000000 22 C 1.381178 0.000000 23 C 3.799710 2.435277 0.000000 24 C 3.533705 2.227618 1.400419 0.000000 25 C 4.808204 3.603404 2.542873 1.465588 0.000000 26 C 6.025469 4.728915 3.004088 2.502997 1.402740 27 C 7.225655 5.986591 4.388046 3.771940 2.423247 28 C 7.427758 6.336849 5.208279 4.265372 2.799931 29 C 6.483213 5.551943 4.962017 3.755116 2.423003 30 C 5.117230 4.168772 3.790728 2.478544 1.403256 31 C 8.803980 7.746377 6.607272 5.690239 4.224809 32 H 6.528683 7.738734 9.785291 9.934115 11.268001 33 H 4.661084 5.274849 6.591143 7.205846 8.646013 34 H 3.915541 4.710039 6.424754 6.752644 8.133002 35 H 6.147199 7.324874 9.532262 9.294622 10.390392 36 H 1.084913 2.085222 4.466208 3.873985 4.929485 37 H 4.846941 3.499017 1.081545 2.234528 2.927489 38 H 6.200534 4.837970 2.690422 2.737157 2.165465 39 H 8.160012 6.875551 5.041395 4.648734 3.407459 40 H 6.968785 6.196554 5.910395 4.625244 3.407698 41 H 4.488644 3.779776 4.068186 2.668903 2.148285 42 H 2.686774 3.814628 5.964038 5.791109 6.979004 43 H 2.788181 3.420706 5.061199 5.278461 6.593167 26 27 28 29 30 26 C 0.000000 27 C 1.384576 0.000000 28 C 2.412144 1.403400 0.000000 29 C 2.790717 2.429451 1.403840 0.000000 30 C 2.417385 2.791119 2.412322 1.384037 0.000000 31 C 3.713984 2.449304 1.424880 2.451547 3.715201 32 H 12.401598 13.649201 13.875481 12.877102 11.551370 33 H 9.485643 10.838007 11.413364 10.732229 9.365837 34 H 9.147749 10.438624 10.824732 9.987707 8.632917 35 H 11.658104 12.728475 12.670599 11.517901 10.330350 36 H 6.257595 7.332149 7.327854 6.234308 4.934005 37 H 2.862794 4.193642 5.249644 5.291065 4.307827 38 H 1.085317 2.131005 3.389439 3.875963 3.407372 39 H 2.147856 1.084476 2.158115 3.411014 3.875573 40 H 3.875381 3.410862 2.158245 1.084689 2.147761 41 H 3.395912 3.875502 3.399660 2.146912 1.084473 42 H 8.160702 9.313821 9.450778 8.454781 7.170630 43 H 7.572554 8.830124 9.224409 8.443831 7.121313 31 32 33 34 35 31 C 0.000000 32 H 15.229082 0.000000 33 H 12.827073 4.162923 0.000000 34 H 12.213622 4.919325 3.584560 0.000000 35 H 13.905001 5.371107 6.997417 4.275864 0.000000 36 H 8.642220 6.712247 5.457341 4.527913 5.947963 37 H 6.575295 10.628681 7.195851 7.189976 10.484442 38 H 4.578273 12.395344 9.198182 9.049663 11.904352 39 H 2.670434 14.531533 11.547679 11.254561 13.703811 40 H 2.673264 13.225144 11.372373 10.505117 11.653120 41 H 4.595443 10.808732 8.949144 8.069836 9.448187 42 H 10.770866 4.602210 3.837055 4.495212 6.089067 43 H 10.596755 5.163331 2.771818 4.400412 7.146074 36 37 38 39 40 36 H 0.000000 37 H 5.544907 0.000000 38 H 6.605930 2.180567 0.000000 39 H 8.333035 4.634258 2.455851 0.000000 40 H 6.562101 6.318761 4.960595 4.304750 0.000000 41 H 4.125280 4.796311 4.299850 4.959972 2.481680 42 H 2.724390 6.924830 8.312183 10.234440 8.815876 43 H 3.399056 5.869790 7.502765 9.635738 9.002598 41 42 43 41 H 0.000000 42 H 6.460306 0.000000 43 H 6.643197 1.782475 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): 0.3453460 0.0570128 0.0542849 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 2809.6028478601 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14576.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= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1758 1262. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2122 411. Error on total polarization charges = 0.00790 SCF Done: E(RM06L) = -1754.61121754 A.U. after 4 cycles NFock= 4 Conv=0.61D-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 -0.000000053 0.000000308 0.000000901 2 9 0.000001873 -0.000002076 -0.000000688 3 9 0.000000565 -0.000000530 -0.000000480 4 8 0.000000781 -0.000000544 0.000000630 5 1 0.000000755 -0.000000608 0.000000375 6 7 0.000002050 -0.000001409 0.000001321 7 7 0.000001032 -0.000001188 0.000000665 8 7 0.000001387 -0.000000816 0.000000996 9 7 -0.000000602 0.000000396 -0.000000072 10 7 -0.000003099 0.000002682 -0.000001196 11 6 0.000001829 -0.000001499 0.000000896 12 6 0.000001038 -0.000000957 0.000001317 13 6 0.000000725 -0.000000473 0.000000747 14 6 0.000000564 -0.000000578 0.000000309 15 6 0.000000991 -0.000001043 -0.000000057 16 6 0.000001272 -0.000001320 -0.000000263 17 6 0.000001519 -0.000001691 -0.000000630 18 6 0.000001339 -0.000001988 -0.000001208 19 6 0.000001141 -0.000000513 -0.000001052 20 6 0.000000839 -0.000001233 -0.000000561 21 6 0.000000099 -0.000000150 0.000000118 22 6 -0.000000244 0.000000219 0.000000096 23 6 -0.000000697 0.000000804 0.000000374 24 6 -0.000000838 0.000000955 -0.000000024 25 6 -0.000001339 0.000001232 -0.000000225 26 6 -0.000001622 0.000001597 0.000000001 27 6 -0.000002075 0.000001952 -0.000000223 28 6 -0.000002258 0.000001974 -0.000000719 29 6 -0.000001986 0.000001671 -0.000000964 30 6 -0.000001533 0.000001259 -0.000000709 31 6 -0.000002741 0.000002409 -0.000000886 32 1 0.000002041 -0.000001735 0.000000808 33 1 0.000001313 -0.000000892 0.000001587 34 1 0.000001355 -0.000001292 0.000000102 35 1 0.000001643 -0.000001911 -0.000001457 36 1 -0.000000003 -0.000000101 -0.000000380 37 1 -0.000000768 0.000001041 0.000000714 38 1 -0.000001504 0.000001590 0.000000449 39 1 -0.000002294 0.000002210 -0.000000005 40 1 -0.000002132 0.000001716 -0.000001326 41 1 -0.000001328 0.000001042 -0.000000861 42 1 0.000000501 -0.000000336 0.000000471 43 1 0.000000461 -0.000000175 0.000001108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003099 RMS 0.000001226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000473 RMS 0.000000072 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 17 18 31 DE= -2.50D-11 DEPred=-4.22D-12 R= 5.93D+00 Trust test= 5.93D+00 RLast= 1.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00176 0.00410 0.00624 0.00951 0.01137 Eigenvalues --- 0.01269 0.01532 0.01563 0.01652 0.01799 Eigenvalues --- 0.01811 0.01829 0.02000 0.02041 0.02048 Eigenvalues --- 0.02094 0.02119 0.02127 0.02135 0.02169 Eigenvalues --- 0.02173 0.02193 0.02206 0.02212 0.02226 Eigenvalues --- 0.02262 0.02300 0.02308 0.02443 0.02468 Eigenvalues --- 0.02491 0.03149 0.03720 0.04577 0.05187 Eigenvalues --- 0.05535 0.06459 0.06794 0.07034 0.07336 Eigenvalues --- 0.08409 0.08506 0.09234 0.12726 0.13746 Eigenvalues --- 0.15110 0.15775 0.15881 0.15970 0.15995 Eigenvalues --- 0.16003 0.16006 0.16010 0.16033 0.16190 Eigenvalues --- 0.16286 0.17558 0.20349 0.21364 0.22080 Eigenvalues --- 0.22904 0.22998 0.23427 0.23599 0.23786 Eigenvalues --- 0.23980 0.24331 0.24697 0.24875 0.24984 Eigenvalues --- 0.24991 0.25193 0.25399 0.25867 0.26081 Eigenvalues --- 0.26289 0.30475 0.32123 0.33253 0.34136 Eigenvalues --- 0.34191 0.34685 0.34857 0.35033 0.35072 Eigenvalues --- 0.35143 0.35192 0.35291 0.35473 0.35602 Eigenvalues --- 0.35793 0.36188 0.36434 0.37857 0.39642 Eigenvalues --- 0.40186 0.41429 0.41592 0.41861 0.42306 Eigenvalues --- 0.43391 0.43963 0.44786 0.45019 0.45264 Eigenvalues --- 0.45923 0.46347 0.46677 0.46792 0.49021 Eigenvalues --- 0.49255 0.50981 0.51210 0.51520 0.52493 Eigenvalues --- 0.53267 0.54299 0.54572 0.55054 0.56056 Eigenvalues --- 0.59000 0.65461 1.22455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-4.64703582D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76089529D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000308 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 3.37950 -0.00000 0.00000 -0.00000 -0.00000 3.37950 R2 3.19963 -0.00000 0.00000 -0.00000 -0.00000 3.19962 R3 2.54831 0.00000 0.00000 0.00000 0.00000 2.54831 R4 2.58758 0.00000 0.00000 0.00000 0.00000 2.58758 R5 1.82705 -0.00000 0.00000 -0.00000 -0.00000 1.82705 R6 2.67906 -0.00000 0.00000 -0.00000 -0.00000 2.67906 R7 2.57164 -0.00000 0.00000 -0.00000 -0.00000 2.57164 R8 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R9 2.57335 -0.00000 0.00000 -0.00000 -0.00000 2.57335 R10 2.50358 0.00000 0.00000 0.00000 0.00000 2.50358 R11 2.55315 -0.00000 0.00000 -0.00000 -0.00000 2.55315 R12 2.72566 -0.00000 0.00000 -0.00000 -0.00000 2.72566 R13 2.53820 -0.00000 0.00000 0.00000 0.00000 2.53820 R14 2.54060 -0.00000 0.00000 -0.00000 -0.00000 2.54060 R15 2.20852 -0.00000 0.00000 -0.00000 -0.00000 2.20852 R16 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R17 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R20 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R21 2.95156 -0.00000 0.00000 -0.00000 -0.00000 2.95156 R22 2.78977 -0.00000 0.00000 0.00000 0.00000 2.78977 R23 2.63819 0.00000 0.00000 0.00000 0.00000 2.63819 R24 2.63529 0.00000 0.00000 0.00000 0.00000 2.63529 R25 2.62387 0.00000 0.00000 0.00000 0.00000 2.62387 R26 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R27 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R28 2.60134 0.00000 0.00000 0.00000 0.00000 2.60134 R29 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R30 2.58452 0.00000 0.00000 0.00000 0.00000 2.58452 R31 2.61005 -0.00000 0.00000 -0.00000 -0.00000 2.61005 R32 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R33 2.64641 -0.00000 0.00000 0.00000 0.00000 2.64641 R34 2.04382 -0.00000 0.00000 -0.00000 -0.00000 2.04382 R35 2.76956 -0.00000 0.00000 -0.00000 -0.00000 2.76956 R36 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R37 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R38 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R39 2.05095 -0.00000 0.00000 -0.00000 -0.00000 2.05095 R40 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R41 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R42 2.65287 -0.00000 0.00000 0.00000 0.00000 2.65287 R43 2.69263 0.00000 0.00000 0.00000 0.00000 2.69263 R44 2.61545 -0.00000 0.00000 -0.00000 -0.00000 2.61545 R45 2.04977 0.00000 0.00000 -0.00000 -0.00000 2.04977 R46 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.54859 -0.00000 0.00000 -0.00000 -0.00000 1.54859 A2 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A3 1.78245 -0.00000 0.00000 -0.00000 -0.00000 1.78245 A4 1.77449 0.00000 0.00000 0.00000 0.00000 1.77449 A5 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10346 0.00000 0.00000 0.00000 0.00000 2.10346 A7 2.25592 -0.00000 0.00000 -0.00000 -0.00000 2.25592 A8 1.95412 -0.00000 0.00000 -0.00000 -0.00000 1.95412 A9 2.02237 -0.00000 0.00000 -0.00000 -0.00000 2.02237 A10 2.14662 0.00000 0.00000 0.00000 0.00000 2.14662 A11 2.11415 0.00000 0.00000 0.00000 0.00000 2.11415 A12 1.92979 0.00000 0.00000 0.00000 0.00000 1.92979 A13 2.21802 -0.00000 0.00000 0.00000 0.00000 2.21802 A14 2.13537 -0.00000 0.00000 -0.00000 -0.00000 2.13537 A15 1.94593 -0.00000 0.00000 -0.00000 -0.00000 1.94592 A16 1.88103 0.00000 0.00000 0.00000 0.00000 1.88103 A17 1.91240 0.00000 0.00000 0.00000 0.00000 1.91240 A18 1.92671 0.00000 0.00000 -0.00000 -0.00000 1.92671 A19 1.88534 0.00000 0.00000 0.00000 0.00000 1.88534 A20 1.91244 -0.00000 0.00000 0.00000 0.00000 1.91244 A21 1.81953 -0.00000 0.00000 -0.00000 -0.00000 1.81953 A22 1.94054 0.00000 0.00000 0.00000 0.00000 1.94054 A23 1.95763 0.00000 0.00000 0.00000 0.00000 1.95763 A24 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89846 A25 1.93666 0.00000 0.00000 -0.00000 -0.00000 1.93666 A26 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.09038 0.00000 0.00000 0.00000 0.00000 2.09038 A28 2.11743 -0.00000 0.00000 0.00000 0.00000 2.11743 A29 2.06881 0.00000 0.00000 -0.00000 -0.00000 2.06881 A30 2.08043 0.00000 0.00000 -0.00000 -0.00000 2.08043 A31 2.12401 -0.00000 0.00000 0.00000 0.00000 2.12401 A32 2.07710 -0.00000 0.00000 -0.00000 -0.00000 2.07710 A33 2.06828 -0.00000 0.00000 -0.00000 -0.00000 2.06828 A34 2.08723 0.00000 0.00000 0.00000 0.00000 2.08723 A35 2.12687 0.00000 0.00000 0.00000 0.00000 2.12687 A36 2.05387 0.00000 0.00000 0.00000 0.00000 2.05388 A37 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A38 2.15322 -0.00000 0.00000 -0.00000 -0.00000 2.15322 A39 2.11926 -0.00000 0.00000 -0.00000 -0.00000 2.11925 A40 2.06122 -0.00000 0.00000 -0.00000 -0.00000 2.06122 A41 2.10519 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A42 2.11499 0.00000 0.00000 0.00000 0.00000 2.11499 A43 2.23367 -0.00000 0.00000 -0.00000 -0.00000 2.23367 A44 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 A45 2.00599 0.00000 0.00000 0.00000 0.00000 2.00599 A46 1.96624 0.00000 0.00000 0.00000 0.00000 1.96624 A47 2.18543 -0.00000 0.00000 0.00000 0.00000 2.18543 A48 2.13011 -0.00000 0.00000 -0.00000 -0.00000 2.13011 A49 1.95131 0.00000 0.00000 0.00000 0.00000 1.95131 A50 2.09897 -0.00000 0.00000 -0.00000 -0.00000 2.09897 A51 2.23286 -0.00000 0.00000 -0.00000 -0.00000 2.23286 A52 2.00433 0.00000 0.00000 -0.00000 -0.00000 2.00433 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18244 -0.00000 0.00000 -0.00000 -0.00000 2.18244 A55 2.12087 -0.00000 0.00000 -0.00000 -0.00000 2.12087 A56 2.08586 0.00000 0.00000 0.00000 0.00000 2.08586 A57 2.07646 0.00000 0.00000 0.00000 0.00000 2.07646 A58 2.10788 0.00000 0.00000 -0.00000 -0.00000 2.10788 A59 2.10246 0.00000 0.00000 0.00000 0.00000 2.10246 A60 2.07283 -0.00000 0.00000 -0.00000 -0.00000 2.07283 A61 2.09105 -0.00000 0.00000 -0.00000 -0.00000 2.09105 A62 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.09056 -0.00000 0.00000 -0.00000 -0.00000 2.09056 A64 2.09199 -0.00000 0.00000 0.00000 0.00000 2.09199 A65 2.09428 0.00000 0.00000 -0.00000 -0.00000 2.09428 A66 2.09692 0.00000 0.00000 -0.00000 -0.00000 2.09692 A67 2.09143 -0.00000 0.00000 -0.00000 -0.00000 2.09143 A68 2.08984 0.00000 0.00000 -0.00000 -0.00000 2.08984 A69 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A70 2.10756 0.00000 0.00000 -0.00000 -0.00000 2.10756 A71 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A72 2.10081 -0.00000 0.00000 -0.00000 -0.00000 2.10081 A73 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 A74 3.14170 -0.00000 0.00000 -0.00000 -0.00000 3.14170 D1 -0.01421 0.00000 0.00000 0.00000 0.00000 -0.01420 D2 3.07111 0.00000 0.00000 0.00000 0.00000 3.07111 D3 0.00503 -0.00000 0.00000 -0.00000 -0.00000 0.00503 D4 3.13694 -0.00000 0.00000 -0.00000 -0.00000 3.13694 D5 -2.98059 0.00000 0.00000 0.00000 0.00000 -2.98059 D6 -0.93792 -0.00000 0.00000 0.00000 0.00000 -0.93792 D7 1.20584 0.00000 0.00000 0.00000 0.00000 1.20585 D8 0.00371 0.00000 0.00000 0.00000 0.00000 0.00371 D9 3.13525 0.00000 0.00000 0.00000 0.00000 3.13525 D10 -0.01251 -0.00000 0.00000 -0.00000 -0.00000 -0.01252 D11 3.13290 0.00000 0.00000 0.00000 0.00000 3.13290 D12 -0.01378 -0.00000 0.00000 -0.00000 -0.00000 -0.01378 D13 -3.02982 -0.00000 0.00000 -0.00000 -0.00000 -3.02983 D14 0.00625 0.00000 0.00000 0.00000 0.00000 0.00625 D15 -3.12550 0.00000 0.00000 0.00000 0.00000 -3.12549 D16 0.01750 0.00000 0.00000 0.00001 0.00001 0.01751 D17 -3.12769 0.00000 0.00000 0.00000 0.00000 -3.12769 D18 3.01934 0.00000 0.00000 0.00000 0.00000 3.01934 D19 -0.12586 -0.00000 0.00000 0.00000 0.00000 -0.12586 D20 1.72076 -0.00000 0.00000 -0.00000 -0.00000 1.72076 D21 -0.39631 -0.00000 0.00000 -0.00000 -0.00000 -0.39631 D22 -2.47621 -0.00000 0.00000 -0.00000 -0.00000 -2.47621 D23 -1.26804 0.00000 0.00000 0.00000 0.00000 -1.26804 D24 2.89807 0.00000 0.00000 0.00000 0.00000 2.89807 D25 0.81817 0.00000 0.00000 0.00000 0.00000 0.81817 D26 0.01964 -0.00000 0.00000 -0.00000 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-3.12049 D63 -3.12205 0.00000 0.00000 0.00000 0.00000 -3.12205 D64 0.06308 0.00000 0.00000 -0.00000 -0.00000 0.06308 D65 0.06323 -0.00000 0.00000 -0.00000 -0.00000 0.06323 D66 -3.03483 -0.00000 0.00000 -0.00000 -0.00000 -3.03483 D67 -0.03026 -0.00000 0.00000 -0.00000 -0.00000 -0.03026 D68 3.06569 0.00000 0.00000 0.00000 0.00000 3.06569 D69 3.05015 -0.00000 0.00000 -0.00000 -0.00000 3.05015 D70 -0.02601 -0.00000 0.00000 -0.00000 -0.00000 -0.02601 D71 0.03612 0.00000 0.00000 -0.00000 -0.00000 0.03612 D72 3.11643 -0.00000 0.00000 -0.00000 -0.00000 3.11643 D73 -3.08313 0.00000 0.00000 0.00000 0.00000 -3.08313 D74 -0.00281 -0.00000 0.00000 -0.00000 -0.00000 -0.00281 D75 0.00505 0.00000 0.00000 0.00000 0.00000 0.00505 D76 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D77 -3.12595 -0.00000 0.00000 0.00000 0.00000 -3.12595 D78 0.00884 -0.00000 0.00000 -0.00000 -0.00000 0.00884 D79 -3.09427 -0.00000 0.00000 0.00000 0.00000 -3.09427 D80 0.04487 -0.00000 0.00000 0.00000 0.00000 0.04487 D81 0.05446 0.00000 0.00000 0.00000 0.00000 0.05446 D82 -3.08958 0.00000 0.00000 0.00000 0.00000 -3.08958 D83 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D84 0.00424 -0.00000 0.00000 -0.00000 -0.00000 0.00424 D85 0.00165 -0.00000 0.00000 0.00000 0.00000 0.00165 D86 -3.13492 -0.00000 0.00000 0.00000 0.00000 -3.13492 D87 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D88 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D89 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D90 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D91 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D94 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D95 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D96 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D100 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D101 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D102 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D103 0.00064 -0.00000 0.00000 0.00000 0.00000 0.00064 D104 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D105 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D106 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.233853D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.187247 5.354285 7.778000 2 9 0 0.038906 7.363995 1.078410 3 9 0 2.836550 10.169292 4.825005 4 8 0 2.574463 5.935247 5.054796 5 1 0 1.623973 5.758225 5.054698 6 7 0 4.935243 6.175025 1.639257 7 7 0 4.790697 8.218633 2.630913 8 7 0 4.642705 7.222812 3.547881 9 7 0 1.779343 7.734081 8.789483 10 7 0 0.066372 9.104820 16.075210 11 6 0 4.966385 7.529654 1.513044 12 6 0 4.719401 6.021726 2.933956 13 6 0 4.286749 7.529724 4.911516 14 6 0 2.768984 7.335609 5.159762 15 6 0 1.976632 8.100135 4.051969 16 6 0 1.294233 7.382820 3.067691 17 6 0 0.698259 8.070472 2.018951 18 6 0 0.721752 9.465289 1.943834 19 6 0 1.426030 10.145965 2.911110 20 6 0 2.052712 9.487498 3.932979 21 6 0 2.380222 7.854019 6.486233 22 6 0 2.095776 7.134167 7.630154 23 6 0 1.812707 5.509361 9.421925 24 6 0 1.631156 6.848306 9.789944 25 6 0 1.296357 7.312244 11.139247 26 6 0 1.189979 6.419749 12.216195 27 6 0 0.873705 6.875025 13.484952 28 6 0 0.656996 8.244694 13.700763 29 6 0 0.762250 9.146289 12.629868 30 6 0 1.078929 8.679909 11.365842 31 6 0 0.332438 8.717667 15.005079 32 1 0 5.132578 8.029330 0.568672 33 1 0 4.615691 5.090302 3.471235 34 1 0 1.265427 6.300022 3.069539 35 1 0 0.154840 9.959383 1.156769 36 1 0 2.325137 8.931706 6.598456 37 1 0 1.731108 4.630931 10.047579 38 1 0 1.359289 5.357800 12.069529 39 1 0 0.794073 6.179962 14.313585 40 1 0 0.594736 10.204534 12.799004 41 1 0 1.162921 9.368723 10.532438 42 1 0 4.573936 8.561562 5.105740 43 1 0 4.828117 6.865005 5.589791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317022 0.000000 3 F 5.685602 5.452842 0.000000 4 O 2.811280 4.927678 4.248369 0.000000 5 H 2.810128 4.571849 4.580460 0.966834 0.000000 6 N 6.775637 5.069745 5.523375 4.158928 4.775298 7 N 6.440105 5.071507 3.526728 4.000094 4.685774 8 N 5.235893 5.226202 3.684426 2.864654 3.678078 9 N 2.617807 7.913705 4.771270 4.220889 4.228092 10 N 9.349242 15.097524 11.635037 11.738239 11.622285 11 C 7.190654 4.949383 4.740567 4.561516 5.181987 12 C 5.506546 5.210736 4.931887 3.017649 3.761470 13 C 4.166194 5.724014 3.012953 2.344101 3.201419 14 C 3.334551 4.910353 2.854188 1.417699 1.951980 15 C 4.633289 3.624740 2.370328 2.459636 2.571843 16 C 5.205712 2.352326 3.637488 2.771830 2.587708 17 C 6.539220 1.348508 4.105030 4.158808 3.926728 18 C 7.285982 2.372904 3.642683 5.056859 4.922784 19 C 6.872137 3.608637 2.377626 4.862555 4.887373 20 C 5.646746 4.088184 1.369290 3.761541 3.917850 21 C 2.820385 5.913243 2.885897 2.401756 2.648312 22 C 1.788353 6.870872 4.198760 2.880802 2.957835 23 C 1.693168 8.729278 6.625322 4.453478 4.378382 24 C 2.566955 8.870853 6.093647 4.913770 4.859103 25 C 3.990648 10.139246 7.099617 6.367906 6.288406 26 C 4.671973 11.236851 8.449849 7.310074 7.205068 27 C 6.050400 12.444206 9.470988 8.651202 8.536939 28 C 6.765741 12.668128 9.339893 9.152212 9.048316 29 C 6.320644 11.710508 8.140340 8.424763 8.342946 30 C 5.016050 10.423269 6.934698 7.042663 6.975948 31 C 8.184335 13.995382 10.583558 10.572449 10.461188 32 H 8.234394 5.162170 5.288436 5.572652 6.131285 33 H 4.951288 5.642894 5.549250 2.718126 3.450196 34 H 4.890172 2.569238 4.530049 2.405802 2.088769 35 H 8.317350 2.599158 4.548800 6.102693 5.916243 36 H 3.769387 6.177013 2.222227 3.379914 3.598027 37 H 2.425344 9.527811 7.692250 5.228802 5.119681 38 H 4.370670 11.250464 8.821331 7.142589 7.031235 39 H 6.733242 13.309474 10.493789 9.431588 9.305568 40 H 7.160412 12.072694 8.283213 9.061948 8.989064 41 H 4.975127 9.729388 6.001394 6.617082 6.576769 42 H 4.808730 6.182237 2.383720 3.301215 4.069838 43 H 3.747630 6.598340 3.933135 2.495922 3.431884 6 7 8 9 10 6 N 0.000000 7 N 2.276094 0.000000 8 N 2.196879 1.361760 0.000000 9 N 7.969698 6.872483 5.994550 0.000000 10 N 15.514069 14.277734 13.469178 7.608878 0.000000 11 C 1.360852 1.324835 2.083142 7.946419 15.444997 12 C 1.321489 2.218855 1.351071 6.772245 14.277560 13 C 3.600477 2.435100 1.442359 4.622496 12.038296 14 C 4.293435 3.355910 2.474210 3.783258 11.383375 15 C 4.275583 3.154743 2.851622 4.755729 12.215433 16 C 4.093427 3.621411 3.386510 5.753053 13.178334 17 C 4.657137 4.140592 4.314489 6.864546 14.108422 18 C 5.354635 4.310748 4.793282 7.139922 14.151157 19 C 5.449821 3.887686 4.392870 6.363747 13.275021 20 C 4.954051 3.286633 3.461961 5.170574 12.309580 21 C 5.730648 4.561450 3.761803 2.383359 9.943183 22 C 6.698759 5.781961 4.812448 1.343157 8.906230 23 C 8.412090 7.894709 6.741602 2.313110 7.761650 24 C 8.820657 7.944320 6.940680 1.344426 6.858934 25 C 10.236433 9.242494 8.296679 2.435696 5.393507 26 C 11.223123 10.396095 9.365142 3.717146 4.833642 27 C 12.542191 11.617154 10.633517 4.858558 3.511867 28 C 12.964060 11.816503 10.954959 5.063701 2.593579 29 C 12.125833 10.819799 10.061819 4.216322 3.515159 30 C 10.758813 9.502052 8.714594 2.832455 4.835697 31 C 14.363010 13.162261 12.332088 6.457137 1.168699 32 H 2.150242 2.098941 3.125081 8.883303 16.348573 33 H 2.152877 3.243951 2.134058 6.581656 13.988311 34 H 3.940670 4.037448 3.533605 5.919324 13.358597 35 H 6.116078 5.166670 5.774701 8.114758 14.943158 36 H 6.245446 4.725343 4.194932 2.555933 9.743759 37 H 9.129654 8.788608 7.579005 3.348831 7.688912 38 H 11.056486 10.442529 9.320815 4.072084 5.635359 39 H 13.333713 12.514552 11.480413 5.822521 3.491084 40 H 12.633958 11.177655 10.529008 4.856202 3.496007 41 H 10.174418 8.770266 8.093075 2.467777 5.656358 42 H 4.224050 2.507859 2.055214 4.697279 11.871922 43 H 4.011766 3.254023 2.081297 4.504258 11.731795 11 12 13 14 15 11 C 0.000000 12 C 2.086585 0.000000 13 C 3.465763 2.524280 0.000000 14 C 4.262015 3.237998 1.550135 0.000000 15 C 3.963611 3.618359 2.529987 1.561899 0.000000 16 C 3.990387 3.688122 3.518014 2.560055 1.396070 17 C 4.331897 4.604800 4.640755 3.833095 2.401724 18 C 4.684994 5.368395 5.026207 4.366794 2.807597 19 C 4.618851 5.277894 4.362345 3.841623 2.406271 20 C 4.263652 4.485628 3.127513 2.578502 1.394533 21 C 5.614807 4.631170 2.493942 1.476283 2.479738 22 C 6.768740 5.493197 3.513946 2.568389 3.708193 23 C 8.750867 7.127772 5.526893 4.734520 5.964513 24 C 8.949584 7.564725 5.596031 4.792776 5.883094 25 C 10.304375 8.983845 6.911901 6.158199 7.163313 26 C 11.403971 9.938572 8.011264 7.288710 8.372401 27 C 12.669062 11.262372 9.251016 8.550614 9.575934 28 C 12.946915 11.720447 9.536097 8.845091 9.739690 29 C 11.994667 10.928525 8.637612 7.944057 8.726369 30 C 10.654249 9.561155 7.298723 6.571062 7.391532 31 C 14.315022 13.123474 10.905402 10.236069 11.093032 32 H 1.081266 3.129817 4.452564 5.210176 4.700890 33 H 3.147687 1.080266 2.851910 3.361972 4.044871 34 H 4.199019 3.467819 3.746123 2.775276 2.170573 35 H 5.401988 6.284803 6.088845 5.453612 3.893316 36 H 5.899437 5.256334 2.942659 2.194167 2.701400 37 H 9.576424 7.840143 6.427553 5.681833 6.931306 38 H 11.365187 9.756529 8.032710 7.324196 8.496046 39 H 13.530843 12.038655 10.120254 9.435479 10.506488 40 H 12.395128 11.481634 9.110326 8.444887 9.102129 41 H 9.959818 9.032600 6.688421 5.964783 6.653414 42 H 3.758499 3.344932 1.088526 2.182598 2.840658 43 H 4.132885 2.788620 1.093155 2.155556 3.467191 16 17 18 19 20 16 C 0.000000 17 C 1.388490 0.000000 18 C 2.434639 1.397035 0.000000 19 C 2.770714 2.373450 1.376572 0.000000 20 C 2.398684 2.739709 2.393459 1.367671 0.000000 21 C 3.617711 4.778332 5.097068 4.352586 3.048709 22 C 4.639005 5.857928 6.297325 5.638161 4.382822 23 C 6.644920 7.912352 8.530029 8.002396 6.783194 24 C 6.751882 7.921636 8.320881 7.631186 6.437941 25 C 8.071865 9.171283 9.461575 8.703392 7.565323 26 C 9.199647 10.341685 10.724549 10.026216 8.875081 27 C 10.438104 11.529486 11.829199 11.081978 9.972726 28 C 10.686960 11.683184 11.820298 10.982844 9.944958 29 C 9.737970 10.665507 10.690872 9.792560 8.798728 30 C 8.401673 9.374470 9.461429 8.587916 7.539756 31 C 12.050233 13.007391 13.088416 12.227023 11.231358 32 H 4.625577 4.665639 4.838227 4.868846 4.788569 33 H 4.055931 5.131941 6.052787 6.003949 5.110519 34 H 1.083182 2.135394 3.403191 3.852553 3.394901 35 H 3.404191 2.146310 1.088572 2.174499 3.395870 36 H 3.991004 4.935618 4.951875 3.984889 2.736401 37 H 7.515490 8.795231 9.490021 9.024293 7.815242 38 H 9.227027 10.431187 10.945667 10.334778 9.150885 39 H 11.321094 12.439503 12.798803 12.089045 10.967268 40 H 10.156270 10.989744 10.881054 9.922950 9.013670 41 H 7.725510 8.624431 8.600470 7.665375 6.660232 42 H 4.037268 4.978987 5.064948 4.151632 2.930751 43 H 4.372352 5.591044 6.075913 5.432700 4.162376 21 22 23 24 25 21 C 0.000000 22 C 1.381178 0.000000 23 C 3.799709 2.435276 0.000000 24 C 3.533704 2.227618 1.400419 0.000000 25 C 4.808204 3.603403 2.542872 1.465588 0.000000 26 C 6.025469 4.728915 3.004087 2.502996 1.402740 27 C 7.225655 5.986591 4.388046 3.771939 2.423247 28 C 7.427757 6.336849 5.208279 4.265371 2.799930 29 C 6.483213 5.551943 4.962017 3.755116 2.423003 30 C 5.117230 4.168772 3.790728 2.478544 1.403256 31 C 8.803979 7.746377 6.607272 5.690239 4.224809 32 H 6.528685 7.738734 9.785289 9.934115 11.268001 33 H 4.661080 5.274843 6.591134 7.205839 8.646006 34 H 3.915543 4.710041 6.424755 6.752646 8.133003 35 H 6.147200 7.324874 9.532262 9.294623 10.390393 36 H 1.084913 2.085222 4.466207 3.873985 4.929485 37 H 4.846940 3.499017 1.081545 2.234528 2.927488 38 H 6.200533 4.837970 2.690421 2.737157 2.165465 39 H 8.160011 6.875550 5.041395 4.648733 3.407459 40 H 6.968785 6.196555 5.910395 4.625244 3.407698 41 H 4.488644 3.779776 4.068186 2.668903 2.148285 42 H 2.686775 3.814630 5.964040 5.791111 6.979006 43 H 2.788180 3.420704 5.061198 5.278459 6.593164 26 27 28 29 30 26 C 0.000000 27 C 1.384576 0.000000 28 C 2.412144 1.403399 0.000000 29 C 2.790717 2.429451 1.403840 0.000000 30 C 2.417385 2.791119 2.412322 1.384037 0.000000 31 C 3.713984 2.449304 1.424880 2.451547 3.715202 32 H 12.401598 13.649201 13.875483 12.877105 11.551373 33 H 9.485634 10.837999 11.413357 10.732223 9.365831 34 H 9.147751 10.438626 10.824734 9.987709 8.632919 35 H 11.658105 12.728476 12.670600 11.517902 10.330352 36 H 6.257595 7.332149 7.327854 6.234308 4.934005 37 H 2.862793 4.193641 5.249643 5.291064 4.307827 38 H 1.085317 2.131005 3.389439 3.875963 3.407372 39 H 2.147856 1.084476 2.158115 3.411014 3.875573 40 H 3.875381 3.410862 2.158245 1.084689 2.147761 41 H 3.395912 3.875502 3.399660 2.146912 1.084473 42 H 8.160704 9.313823 9.450780 8.454784 7.170632 43 H 7.572551 8.830121 9.224406 8.443828 7.121310 31 32 33 34 35 31 C 0.000000 32 H 15.229084 0.000000 33 H 12.827065 4.162923 0.000000 34 H 12.213624 4.919319 3.584558 0.000000 35 H 13.905003 5.371111 6.997420 4.275864 0.000000 36 H 8.642220 6.712251 5.457338 4.527914 5.947963 37 H 6.575295 10.628678 7.195842 7.189977 10.484442 38 H 4.578273 12.395342 9.198173 9.049665 11.904352 39 H 2.670434 14.531532 11.547670 11.254562 13.703812 40 H 2.673264 13.225148 11.372367 10.505120 11.653122 41 H 4.595443 10.808736 8.949139 8.069839 9.448189 42 H 10.770868 4.602210 3.837055 4.495210 6.089062 43 H 10.596752 5.163331 2.771818 4.400414 7.146074 36 37 38 39 40 36 H 0.000000 37 H 5.544906 0.000000 38 H 6.605930 2.180567 0.000000 39 H 8.333034 4.634257 2.455851 0.000000 40 H 6.562101 6.318760 4.960595 4.304750 0.000000 41 H 4.125280 4.796310 4.299850 4.959972 2.481680 42 H 2.724391 6.924832 8.312185 10.234442 8.815878 43 H 3.399054 5.869789 7.502763 9.635735 9.002596 41 42 43 41 H 0.000000 42 H 6.460308 0.000000 43 H 6.643194 1.782475 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): 0.3453461 0.0570129 0.0542849 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 2809.6030062118 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14576.chk" B after Tr= -0.000000 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= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2304 2124. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2496 1731. Error on total polarization charges = 0.00790 SCF Done: E(RM06L) = -1754.61121754 A.U. after 4 cycles NFock= 4 Conv=0.57D-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 -0.000000096 0.000000221 0.000000407 2 9 0.000001979 -0.000001873 -0.000000506 3 9 0.000000295 -0.000000728 -0.000000800 4 8 0.000000758 -0.000000513 0.000000649 5 1 0.000000702 -0.000000650 0.000000433 6 7 0.000001626 -0.000001442 0.000001364 7 7 0.000001568 -0.000001090 0.000000652 8 7 0.000000944 -0.000000859 0.000000841 9 7 -0.000000654 0.000000817 -0.000000274 10 7 -0.000003119 0.000002717 -0.000001103 11 6 0.000001729 -0.000001404 0.000000978 12 6 0.000001748 -0.000001089 0.000001343 13 6 0.000000590 -0.000000418 0.000000620 14 6 0.000000650 -0.000000491 0.000000225 15 6 0.000000684 -0.000000627 -0.000000543 16 6 0.000001243 -0.000001234 -0.000000174 17 6 0.000001629 -0.000001559 -0.000000602 18 6 0.000001669 -0.000001169 -0.000000796 19 6 0.000000958 -0.000002657 -0.000001091 20 6 0.000000839 -0.000000431 -0.000000644 21 6 0.000000169 -0.000000042 -0.000000231 22 6 -0.000000188 0.000000183 0.000000172 23 6 -0.000000645 0.000000697 0.000000820 24 6 -0.000000897 0.000000686 0.000000181 25 6 -0.000001371 0.000001282 -0.000000163 26 6 -0.000001650 0.000001573 0.000000140 27 6 -0.000002083 0.000001949 -0.000000187 28 6 -0.000002274 0.000002050 -0.000000664 29 6 -0.000001993 0.000001661 -0.000000917 30 6 -0.000001553 0.000001372 -0.000000667 31 6 -0.000002714 0.000002357 -0.000001021 32 1 0.000002017 -0.000001751 0.000000847 33 1 0.000001340 -0.000000873 0.000001570 34 1 0.000001363 -0.000001254 0.000000113 35 1 0.000001739 -0.000002048 -0.000001294 36 1 -0.000000015 -0.000000024 -0.000000342 37 1 -0.000000791 0.000000805 0.000000895 38 1 -0.000001481 0.000001476 0.000000414 39 1 -0.000002294 0.000002188 0.000000009 40 1 -0.000002133 0.000001730 -0.000001331 41 1 -0.000001320 0.000001073 -0.000000925 42 1 0.000000511 -0.000000381 0.000000505 43 1 0.000000520 -0.000000234 0.000001098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003119 RMS 0.000001232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000817 RMS 0.000000112 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 17 18 32 DE= 5.00D-12 DEPred=-4.23D-12 R=-1.18D+00 Trust test=-1.18D+00 RLast= 1.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00176 0.00406 0.00621 0.00968 0.01141 Eigenvalues --- 0.01270 0.01532 0.01563 0.01648 0.01799 Eigenvalues --- 0.01811 0.01830 0.01999 0.02041 0.02048 Eigenvalues --- 0.02092 0.02119 0.02127 0.02137 0.02169 Eigenvalues --- 0.02173 0.02193 0.02206 0.02212 0.02225 Eigenvalues --- 0.02261 0.02299 0.02308 0.02444 0.02468 Eigenvalues --- 0.02492 0.03137 0.03685 0.04583 0.05186 Eigenvalues --- 0.05535 0.06462 0.06755 0.07046 0.07331 Eigenvalues --- 0.08409 0.08496 0.09236 0.12709 0.14185 Eigenvalues --- 0.15104 0.15757 0.15882 0.15968 0.15995 Eigenvalues --- 0.16004 0.16006 0.16010 0.16034 0.16197 Eigenvalues --- 0.16338 0.17629 0.20273 0.21313 0.22082 Eigenvalues --- 0.22911 0.23014 0.23427 0.23601 0.23796 Eigenvalues --- 0.23978 0.24315 0.24689 0.24876 0.24984 Eigenvalues --- 0.24993 0.25194 0.25392 0.25840 0.26081 Eigenvalues --- 0.26281 0.30566 0.32101 0.33248 0.34135 Eigenvalues --- 0.34255 0.34713 0.34852 0.35036 0.35071 Eigenvalues --- 0.35142 0.35184 0.35289 0.35466 0.35616 Eigenvalues --- 0.35797 0.36202 0.36429 0.37853 0.39561 Eigenvalues --- 0.40246 0.41430 0.41595 0.41858 0.42306 Eigenvalues --- 0.43404 0.44031 0.44777 0.44975 0.45260 Eigenvalues --- 0.45923 0.46375 0.46691 0.46872 0.49169 Eigenvalues --- 0.49257 0.50991 0.51133 0.51432 0.52499 Eigenvalues --- 0.53273 0.54176 0.54676 0.55099 0.56025 Eigenvalues --- 0.58993 0.65485 1.22438 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-8.88428345D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76499387D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000312 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 3.37950 0.00000 0.00000 0.00000 0.00000 3.37950 R2 3.19962 0.00000 0.00000 0.00000 0.00000 3.19963 R3 2.54831 -0.00000 0.00000 -0.00000 -0.00000 2.54831 R4 2.58758 -0.00000 0.00000 -0.00000 -0.00000 2.58758 R5 1.82705 0.00000 0.00000 0.00000 0.00000 1.82705 R6 2.67906 -0.00000 0.00000 0.00000 0.00000 2.67906 R7 2.57164 0.00000 0.00000 0.00000 0.00000 2.57164 R8 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R9 2.57335 0.00000 0.00000 0.00000 0.00000 2.57335 R10 2.50358 -0.00000 0.00000 -0.00000 -0.00000 2.50358 R11 2.55315 0.00000 0.00000 0.00000 0.00000 2.55315 R12 2.72566 0.00000 0.00000 -0.00000 -0.00000 2.72566 R13 2.53820 0.00000 0.00000 -0.00000 -0.00000 2.53820 R14 2.54060 0.00000 0.00000 0.00000 0.00000 2.54060 R15 2.20852 0.00000 0.00000 0.00000 0.00000 2.20852 R16 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R17 2.04141 -0.00000 0.00000 -0.00000 -0.00000 2.04141 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 R20 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R21 2.95156 0.00000 0.00000 0.00000 0.00000 2.95156 R22 2.78977 0.00000 0.00000 -0.00000 -0.00000 2.78977 R23 2.63819 -0.00000 0.00000 -0.00000 -0.00000 2.63819 R24 2.63529 -0.00000 0.00000 -0.00000 -0.00000 2.63529 R25 2.62387 -0.00000 0.00000 -0.00000 -0.00000 2.62387 R26 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R27 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R28 2.60134 -0.00000 0.00000 -0.00000 -0.00000 2.60134 R29 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R30 2.58452 -0.00000 0.00000 -0.00000 -0.00000 2.58452 R31 2.61005 0.00000 0.00000 0.00000 0.00000 2.61005 R32 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 R33 2.64641 0.00000 0.00000 -0.00000 -0.00000 2.64641 R34 2.04382 0.00000 0.00000 0.00000 0.00000 2.04382 R35 2.76956 0.00000 0.00000 0.00000 0.00000 2.76956 R36 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R37 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R38 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R39 2.05095 0.00000 0.00000 0.00000 0.00000 2.05095 R40 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R41 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R42 2.65287 0.00000 0.00000 0.00000 0.00000 2.65287 R43 2.69263 -0.00000 0.00000 -0.00000 -0.00000 2.69263 R44 2.61545 0.00000 0.00000 0.00000 0.00000 2.61545 R45 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R46 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.54859 0.00000 0.00000 0.00000 0.00000 1.54859 A2 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A3 1.78245 0.00000 0.00000 0.00000 0.00000 1.78245 A4 1.77449 -0.00000 0.00000 -0.00000 -0.00000 1.77449 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10346 -0.00000 0.00000 -0.00000 -0.00000 2.10346 A7 2.25592 0.00000 0.00000 0.00000 0.00000 2.25592 A8 1.95412 0.00000 0.00000 0.00000 0.00000 1.95412 A9 2.02237 0.00000 0.00000 0.00000 0.00000 2.02237 A10 2.14662 -0.00000 0.00000 -0.00000 -0.00000 2.14662 A11 2.11415 -0.00000 0.00000 -0.00000 -0.00000 2.11415 A12 1.92979 -0.00000 0.00000 -0.00000 -0.00000 1.92979 A13 2.21802 0.00000 0.00000 -0.00000 -0.00000 2.21802 A14 2.13537 0.00000 0.00000 0.00000 0.00000 2.13537 A15 1.94592 0.00000 0.00000 0.00000 0.00000 1.94593 A16 1.88103 -0.00000 0.00000 0.00000 0.00000 1.88103 A17 1.91240 -0.00000 0.00000 -0.00000 -0.00000 1.91240 A18 1.92671 -0.00000 0.00000 -0.00000 -0.00000 1.92671 A19 1.88534 -0.00000 0.00000 -0.00000 -0.00000 1.88534 A20 1.91244 0.00000 0.00000 -0.00000 -0.00000 1.91244 A21 1.81953 0.00000 0.00000 -0.00000 -0.00000 1.81953 A22 1.94054 -0.00000 0.00000 -0.00000 -0.00000 1.94054 A23 1.95763 -0.00000 0.00000 -0.00000 -0.00000 1.95763 A24 1.89846 0.00000 0.00000 0.00000 0.00000 1.89846 A25 1.93666 -0.00000 0.00000 0.00000 0.00000 1.93666 A26 1.90901 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.00599 A46 1.96624 -0.00000 0.00000 -0.00000 -0.00000 1.96624 A47 2.18543 0.00000 0.00000 -0.00000 -0.00000 2.18543 A48 2.13011 0.00000 0.00000 0.00000 0.00000 2.13011 A49 1.95131 -0.00000 0.00000 -0.00000 -0.00000 1.95131 A50 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A51 2.23286 0.00000 0.00000 0.00000 0.00000 2.23286 A52 2.00433 0.00000 0.00000 0.00000 0.00000 2.00433 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18244 0.00000 0.00000 0.00000 0.00000 2.18244 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.08586 -0.00000 0.00000 -0.00000 -0.00000 2.08586 A57 2.07646 -0.00000 0.00000 -0.00000 -0.00000 2.07646 A58 2.10788 -0.00000 0.00000 0.00000 0.00000 2.10788 A59 2.10246 -0.00000 0.00000 -0.00000 -0.00000 2.10246 A60 2.07283 0.00000 0.00000 0.00000 0.00000 2.07283 A61 2.09105 0.00000 0.00000 0.00000 0.00000 2.09105 A62 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A63 2.09056 0.00000 0.00000 -0.00000 -0.00000 2.09056 A64 2.09199 0.00000 0.00000 -0.00000 -0.00000 2.09199 A65 2.09428 -0.00000 0.00000 0.00000 0.00000 2.09428 A66 2.09692 -0.00000 0.00000 0.00000 0.00000 2.09692 A67 2.09143 0.00000 0.00000 0.00000 0.00000 2.09143 A68 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A69 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A70 2.10756 -0.00000 0.00000 0.00000 0.00000 2.10756 A71 2.07482 -0.00000 0.00000 -0.00000 -0.00000 2.07482 A72 2.10081 0.00000 0.00000 0.00000 0.00000 2.10081 A73 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 A74 3.14170 0.00000 0.00000 0.00000 0.00000 3.14170 D1 -0.01420 -0.00000 0.00000 -0.00000 -0.00000 -0.01421 D2 3.07111 -0.00000 0.00000 -0.00000 -0.00000 3.07111 D3 0.00503 0.00000 0.00000 0.00000 0.00000 0.00503 D4 3.13694 0.00000 0.00000 0.00000 0.00000 3.13694 D5 -2.98059 -0.00000 0.00000 -0.00000 -0.00000 -2.98059 D6 -0.93792 0.00000 0.00000 -0.00000 -0.00000 -0.93792 D7 1.20585 -0.00000 0.00000 -0.00000 -0.00000 1.20584 D8 0.00371 -0.00000 0.00000 -0.00000 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-3.08958 0.00000 0.00000 -0.00000 -0.00000 -3.08958 D83 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D84 0.00424 0.00000 0.00000 -0.00000 -0.00000 0.00424 D85 0.00165 0.00000 0.00000 -0.00000 -0.00000 0.00165 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D87 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D88 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D89 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D90 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D91 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D92 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D93 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D94 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D95 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D96 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 D100 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D101 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D102 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D103 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D104 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D105 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D106 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.583330D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.187246 5.354283 7.778000 2 9 0 0.038902 7.363994 1.078412 3 9 0 2.836553 10.169291 4.825003 4 8 0 2.574462 5.935245 5.054795 5 1 0 1.623972 5.758224 5.054701 6 7 0 4.935241 6.175032 1.639253 7 7 0 4.790701 8.218636 2.630915 8 7 0 4.642707 7.222812 3.547880 9 7 0 1.779343 7.734080 8.789483 10 7 0 0.066371 9.104824 16.075209 11 6 0 4.966385 7.529661 1.513044 12 6 0 4.719403 6.021728 2.933951 13 6 0 4.286750 7.529721 4.911516 14 6 0 2.768984 7.335607 5.159762 15 6 0 1.976632 8.100135 4.051968 16 6 0 1.294231 7.382819 3.067692 17 6 0 0.698257 8.070471 2.018952 18 6 0 0.721752 9.465287 1.943834 19 6 0 1.426031 10.145961 2.911109 20 6 0 2.052714 9.487497 3.932978 21 6 0 2.380223 7.854018 6.486233 22 6 0 2.095776 7.134166 7.630154 23 6 0 1.812707 5.509359 9.421927 24 6 0 1.631156 6.848304 9.789945 25 6 0 1.296357 7.312244 11.139248 26 6 0 1.189977 6.419749 12.216196 27 6 0 0.873703 6.875026 13.484952 28 6 0 0.656996 8.244696 13.700763 29 6 0 0.762250 9.146290 12.629868 30 6 0 1.078929 8.679908 11.365842 31 6 0 0.332437 8.717670 15.005079 32 1 0 5.132577 8.029340 0.568673 33 1 0 4.615693 5.090303 3.471227 34 1 0 1.265424 6.300022 3.069541 35 1 0 0.154840 9.959383 1.156770 36 1 0 2.325138 8.931704 6.598456 37 1 0 1.731109 4.630930 10.047581 38 1 0 1.359286 5.357800 12.069531 39 1 0 0.794071 6.179964 14.313587 40 1 0 0.594738 10.204535 12.799003 41 1 0 1.162923 9.368722 10.532437 42 1 0 4.573939 8.561558 5.105743 43 1 0 4.828117 6.864999 5.589789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317021 0.000000 3 F 5.685605 5.452841 0.000000 4 O 2.811281 4.927678 4.248370 0.000000 5 H 2.810125 4.571851 4.580461 0.966834 0.000000 6 N 6.775642 5.069744 5.523369 4.158931 4.775303 7 N 6.440107 5.071515 3.526722 4.000098 4.685780 8 N 5.235896 5.226205 3.684423 2.864657 3.678082 9 N 2.617807 7.913704 4.771273 4.220890 4.228089 10 N 9.349243 15.097522 11.635039 11.738240 11.622282 11 C 7.190658 4.949387 4.740560 4.561519 5.181992 12 C 5.506552 5.210738 4.931884 3.017653 3.761477 13 C 4.166195 5.724016 3.012953 2.344102 3.201420 14 C 3.334552 4.910353 2.854189 1.417699 1.951980 15 C 4.633290 3.624739 2.370328 2.459636 2.571845 16 C 5.205712 2.352326 3.637488 2.771830 2.587710 17 C 6.539220 1.348508 4.105030 4.158808 3.926730 18 C 7.285982 2.372903 3.642683 5.056859 4.922785 19 C 6.872137 3.608634 2.377626 4.862552 4.887372 20 C 5.646747 4.088184 1.369289 3.761541 3.917852 21 C 2.820386 5.913242 2.885899 2.401756 2.648310 22 C 1.788354 6.870871 4.198763 2.880803 2.957832 23 C 1.693169 8.729278 6.625326 4.453480 4.378380 24 C 2.566955 8.870852 6.093651 4.913771 4.859101 25 C 3.990649 10.139245 7.099620 6.367907 6.288403 26 C 4.671974 11.236850 8.449853 7.310075 7.205066 27 C 6.050401 12.444205 9.470992 8.651203 8.536937 28 C 6.765742 12.668126 9.339896 9.152213 9.048313 29 C 6.320645 11.710506 8.140343 8.424764 8.342944 30 C 5.016050 10.423267 6.934701 7.042663 6.975945 31 C 8.184336 13.995380 10.583560 10.572450 10.461185 32 H 8.234398 5.162174 5.288427 5.572655 6.131291 33 H 4.951296 5.642894 5.549250 2.718131 3.450203 34 H 4.890171 2.569238 4.530048 2.405801 2.088771 35 H 8.317350 2.599158 4.548799 6.102692 5.916244 36 H 3.769388 6.177012 2.222230 3.379914 3.598026 37 H 2.425345 9.527812 7.692255 5.228804 5.119680 38 H 4.370671 11.250464 8.821335 7.142592 7.031233 39 H 6.733244 13.309472 10.493793 9.431590 9.305566 40 H 7.160412 12.072691 8.283215 9.061948 8.989061 41 H 4.975127 9.729386 6.001396 6.617082 6.576766 42 H 4.808729 6.182241 2.383722 3.301215 4.069839 43 H 3.747631 6.598340 3.933138 2.495921 3.431882 6 7 8 9 10 6 N 0.000000 7 N 2.276094 0.000000 8 N 2.196879 1.361760 0.000000 9 N 7.969700 6.872483 5.994551 0.000000 10 N 15.514071 14.277733 13.469179 7.608878 0.000000 11 C 1.360852 1.324835 2.083142 7.946419 15.444997 12 C 1.321488 2.218855 1.351071 6.772248 14.277564 13 C 3.600476 2.435100 1.442359 4.622497 12.038297 14 C 4.293435 3.355912 2.474211 3.783259 11.383376 15 C 4.275580 3.154745 2.851623 4.755729 12.215433 16 C 4.093427 3.621417 3.386513 5.753052 13.178332 17 C 4.657134 4.140597 4.314491 6.864546 14.108420 18 C 5.354629 4.310750 4.793282 7.139922 14.151156 19 C 5.449812 3.887684 4.392866 6.363747 13.275021 20 C 4.954046 3.286632 3.461959 5.170575 12.309580 21 C 5.730648 4.561450 3.761804 2.383359 9.943183 22 C 6.698761 5.781962 4.812450 1.343157 8.906230 23 C 8.412096 7.894711 6.741606 2.313110 7.761651 24 C 8.820661 7.944321 6.940682 1.344426 6.858934 25 C 10.236436 9.242495 8.296681 2.435696 5.393508 26 C 11.223129 10.396096 9.365146 3.717147 4.833642 27 C 12.542196 11.617155 10.633520 4.858559 3.511867 28 C 12.964063 11.816503 10.954961 5.063701 2.593579 29 C 12.125834 10.819797 10.061819 4.216322 3.515159 30 C 10.758814 9.502051 8.714595 2.832454 4.835697 31 C 14.363012 13.162260 12.332089 6.457137 1.168699 32 H 2.150242 2.098941 3.125081 8.883303 16.348571 33 H 2.152877 3.243951 2.134058 6.581662 13.988319 34 H 3.940673 4.037456 3.533609 5.919322 13.358595 35 H 6.116072 5.166673 5.774701 8.114757 14.943156 36 H 6.245445 4.725341 4.194932 2.555933 9.743759 37 H 9.129660 8.788610 7.579009 3.348832 7.688913 38 H 11.056493 10.442531 9.320819 4.072084 5.635359 39 H 13.333719 12.514553 11.480417 5.822522 3.491084 40 H 12.633958 11.177652 10.529007 4.856202 3.496007 41 H 10.174418 8.770263 8.093075 2.467777 5.656358 42 H 4.224050 2.507859 2.055214 4.697278 11.871920 43 H 4.011766 3.254023 2.081297 4.504261 11.731798 11 12 13 14 15 11 C 0.000000 12 C 2.086585 0.000000 13 C 3.465763 2.524281 0.000000 14 C 4.262015 3.238000 1.550135 0.000000 15 C 3.963609 3.618360 2.529988 1.561899 0.000000 16 C 3.990389 3.688124 3.518016 2.560055 1.396070 17 C 4.331897 4.604800 4.640756 3.833095 2.401724 18 C 4.684991 5.368393 5.026208 4.366794 2.807597 19 C 4.618843 5.277889 4.362345 3.841621 2.406268 20 C 4.263647 4.485626 3.127513 2.578502 1.394533 21 C 5.614806 4.631172 2.493942 1.476283 2.479738 22 C 6.768740 5.493201 3.513947 2.568390 3.708194 23 C 8.750870 7.127779 5.526894 4.734522 5.964515 24 C 8.949586 7.564731 5.596032 4.792777 5.883095 25 C 10.304376 8.983850 6.911902 6.158200 7.163314 26 C 11.403974 9.938578 8.011266 7.288712 8.372403 27 C 12.669064 11.262378 9.251018 8.550616 9.575935 28 C 12.946915 11.720451 9.536098 8.845092 9.739691 29 C 11.994666 10.928529 8.637613 7.944057 8.726369 30 C 10.654248 9.561158 7.298724 6.571063 7.391533 31 C 14.315022 13.123479 10.905404 10.236070 11.093032 32 H 1.081266 3.129817 4.452564 5.210176 4.700888 33 H 3.147687 1.080266 2.851911 3.361974 4.044872 34 H 4.199024 3.467824 3.746124 2.775275 2.170573 35 H 5.401985 6.284801 6.088846 5.453612 3.893315 36 H 5.899435 5.256336 2.942660 2.194167 2.701401 37 H 9.576428 7.840150 6.427555 5.681835 6.931308 38 H 11.365191 9.756537 8.032712 7.324199 8.496048 39 H 13.530845 12.038662 10.120256 9.435481 10.506489 40 H 12.395125 11.481637 9.110326 8.444886 9.102129 41 H 9.959815 9.032603 6.688421 5.964783 6.653414 42 H 3.758499 3.344932 1.088526 2.182598 2.840661 43 H 4.132885 2.788619 1.093155 2.155556 3.467191 16 17 18 19 20 16 C 0.000000 17 C 1.388490 0.000000 18 C 2.434638 1.397035 0.000000 19 C 2.770711 2.373448 1.376571 0.000000 20 C 2.398684 2.739710 2.393460 1.367671 0.000000 21 C 3.617710 4.778332 5.097068 4.352585 3.048709 22 C 4.639004 5.857927 6.297326 5.638161 4.382822 23 C 6.644921 7.912353 8.530031 8.002396 6.783196 24 C 6.751882 7.921636 8.320882 7.631186 6.437943 25 C 8.071864 9.171282 9.461575 8.703392 7.565324 26 C 9.199647 10.341685 10.724550 10.026217 8.875083 27 C 10.438104 11.529485 11.829200 11.081979 9.972727 28 C 10.686959 11.683183 11.820297 10.982844 9.944959 29 C 9.737969 10.665506 10.690871 9.792560 8.798728 30 C 8.401672 9.374469 9.461429 8.587916 7.539756 31 C 12.050231 13.007389 13.088416 12.227022 11.231358 32 H 4.625580 4.665640 4.838223 4.868837 4.788562 33 H 4.055932 5.131940 6.052785 6.003945 5.110518 34 H 1.083182 2.135394 3.403190 3.852550 3.394901 35 H 3.404190 2.146310 1.088571 2.174498 3.395870 36 H 3.991004 4.935618 4.951875 3.984889 2.736402 37 H 7.515491 8.795232 9.490023 9.024294 7.815245 38 H 9.227028 10.431188 10.945668 10.334778 9.150887 39 H 11.321094 12.439503 12.798803 12.089045 10.967269 40 H 10.156268 10.989742 10.881053 9.922950 9.013669 41 H 7.725508 8.624430 8.600469 7.665375 6.660232 42 H 4.037271 4.978991 5.064953 4.151635 2.930753 43 H 4.372352 5.591045 6.075913 5.432699 4.162376 21 22 23 24 25 21 C 0.000000 22 C 1.381178 0.000000 23 C 3.799710 2.435277 0.000000 24 C 3.533705 2.227619 1.400419 0.000000 25 C 4.808205 3.603404 2.542873 1.465588 0.000000 26 C 6.025470 4.728916 3.004088 2.502997 1.402740 27 C 7.225656 5.986592 4.388047 3.771940 2.423247 28 C 7.427758 6.336849 5.208280 4.265372 2.799931 29 C 6.483213 5.551943 4.962017 3.755116 2.423003 30 C 5.117230 4.168772 3.790728 2.478544 1.403256 31 C 8.803980 7.746378 6.607272 5.690239 4.224810 32 H 6.528683 7.738734 9.785292 9.934115 11.268001 33 H 4.661084 5.274849 6.591143 7.205846 8.646013 34 H 3.915541 4.710040 6.424755 6.752644 8.133002 35 H 6.147199 7.324874 9.532263 9.294623 10.390393 36 H 1.084913 2.085222 4.466208 3.873986 4.929486 37 H 4.846942 3.499018 1.081545 2.234528 2.927489 38 H 6.200535 4.837971 2.690422 2.737157 2.165465 39 H 8.160013 6.875552 5.041395 4.648734 3.407459 40 H 6.968785 6.196554 5.910395 4.625244 3.407698 41 H 4.488643 3.779776 4.068186 2.668903 2.148285 42 H 2.686774 3.814628 5.964039 5.791110 6.979004 43 H 2.788181 3.420706 5.061200 5.278461 6.593167 26 27 28 29 30 26 C 0.000000 27 C 1.384576 0.000000 28 C 2.412144 1.403400 0.000000 29 C 2.790717 2.429451 1.403840 0.000000 30 C 2.417385 2.791119 2.412322 1.384037 0.000000 31 C 3.713985 2.449304 1.424880 2.451547 3.715202 32 H 12.401599 13.649202 13.875482 12.877102 11.551370 33 H 9.485644 10.838008 11.413364 10.732229 9.365837 34 H 9.147750 10.438624 10.824732 9.987707 8.632917 35 H 11.658105 12.728476 12.670599 11.517901 10.330350 36 H 6.257596 7.332149 7.327854 6.234307 4.934005 37 H 2.862794 4.193642 5.249644 5.291065 4.307828 38 H 1.085317 2.131005 3.389439 3.875963 3.407372 39 H 2.147856 1.084476 2.158115 3.411014 3.875573 40 H 3.875381 3.410862 2.158245 1.084689 2.147761 41 H 3.395912 3.875502 3.399660 2.146912 1.084474 42 H 8.160703 9.313822 9.450778 8.454782 7.170630 43 H 7.572555 8.830125 9.224409 8.443831 7.121313 31 32 33 34 35 31 C 0.000000 32 H 15.229082 0.000000 33 H 12.827073 4.162923 0.000000 34 H 12.213622 4.919325 3.584560 0.000000 35 H 13.905001 5.371107 6.997418 4.275864 0.000000 36 H 8.642220 6.712247 5.457341 4.527913 5.947963 37 H 6.575296 10.628682 7.195851 7.189978 10.484443 38 H 4.578273 12.395345 9.198183 9.049664 11.904353 39 H 2.670434 14.531534 11.547680 11.254562 13.703811 40 H 2.673264 13.225144 11.372372 10.505117 11.653119 41 H 4.595443 10.808732 8.949144 8.069836 9.448187 42 H 10.770866 4.602210 3.837056 4.495212 6.089067 43 H 10.596755 5.163331 2.771818 4.400412 7.146074 36 37 38 39 40 36 H 0.000000 37 H 5.544907 0.000000 38 H 6.605931 2.180568 0.000000 39 H 8.333035 4.634258 2.455851 0.000000 40 H 6.562100 6.318761 4.960596 4.304750 0.000000 41 H 4.125280 4.796311 4.299851 4.959972 2.481681 42 H 2.724391 6.924831 8.312184 10.234441 8.815876 43 H 3.399056 5.869790 7.502766 9.635738 9.002598 41 42 43 41 H 0.000000 42 H 6.460306 0.000000 43 H 6.643196 1.782475 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): 0.3453459 0.0570128 0.0542849 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 2809.6027730302 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14576.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= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2839 1364. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3225 2808. Error on total polarization charges = 0.00790 SCF Done: E(RM06L) = -1754.61121754 A.U. after 4 cycles NFock= 4 Conv=0.57D-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 -0.000000120 0.000000373 0.000001106 2 9 0.000001805 -0.000002205 -0.000000814 3 9 0.000000671 -0.000000413 -0.000000307 4 8 0.000000698 -0.000000508 0.000000662 5 1 0.000000814 -0.000000613 0.000000346 6 7 0.000001980 -0.000001427 0.000001291 7 7 0.000001146 -0.000001147 0.000000711 8 7 0.000001263 -0.000000815 0.000000930 9 7 -0.000000592 0.000000178 -0.000000031 10 7 -0.000003083 0.000002662 -0.000001250 11 6 0.000001805 -0.000001539 0.000000916 12 6 0.000001171 -0.000000967 0.000001352 13 6 0.000000726 -0.000000453 0.000000820 14 6 0.000000477 -0.000000612 0.000000433 15 6 0.000001135 -0.000001240 0.000000164 16 6 0.000001291 -0.000001370 -0.000000243 17 6 0.000001476 -0.000001770 -0.000000614 18 6 0.000001153 -0.000002423 -0.000001446 19 6 0.000001255 0.000000677 -0.000000990 20 6 0.000000844 -0.000001725 -0.000000540 21 6 0.000000050 -0.000000217 0.000000323 22 6 -0.000000200 0.000000271 0.000000030 23 6 -0.000000635 0.000000832 0.000000149 24 6 -0.000000846 0.000001129 -0.000000161 25 6 -0.000001329 0.000001214 -0.000000242 26 6 -0.000001611 0.000001600 -0.000000049 27 6 -0.000002074 0.000001957 -0.000000229 28 6 -0.000002245 0.000001943 -0.000000747 29 6 -0.000001984 0.000001677 -0.000000973 30 6 -0.000001525 0.000001229 -0.000000724 31 6 -0.000002758 0.000002428 -0.000000841 32 1 0.000002037 -0.000001727 0.000000801 33 1 0.000001316 -0.000000877 0.000001576 34 1 0.000001349 -0.000001311 0.000000110 35 1 0.000001592 -0.000001834 -0.000001549 36 1 0.000000011 -0.000000193 -0.000000405 37 1 -0.000000753 0.000001143 0.000000637 38 1 -0.000001514 0.000001647 0.000000464 39 1 -0.000002292 0.000002228 -0.000000024 40 1 -0.000002130 0.000001695 -0.000001329 41 1 -0.000001334 0.000001018 -0.000000819 42 1 0.000000509 -0.000000360 0.000000452 43 1 0.000000452 -0.000000151 0.000001053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003083 RMS 0.000001244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001195 RMS 0.000000161 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 17 18 33 DE= 1.36D-12 DEPred=-6.58D-12 R=-2.07D-01 Trust test=-2.07D-01 RLast= 1.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00176 0.00412 0.00625 0.00943 0.01134 Eigenvalues --- 0.01266 0.01531 0.01563 0.01650 0.01799 Eigenvalues --- 0.01811 0.01829 0.01999 0.02041 0.02047 Eigenvalues --- 0.02096 0.02119 0.02127 0.02133 0.02169 Eigenvalues --- 0.02173 0.02194 0.02206 0.02212 0.02226 Eigenvalues --- 0.02263 0.02299 0.02308 0.02443 0.02469 Eigenvalues --- 0.02491 0.03153 0.03732 0.04581 0.05191 Eigenvalues --- 0.05537 0.06465 0.06807 0.07034 0.07324 Eigenvalues --- 0.08409 0.08507 0.09234 0.12728 0.13600 Eigenvalues --- 0.15098 0.15785 0.15878 0.15970 0.15996 Eigenvalues --- 0.16003 0.16006 0.16010 0.16033 0.16185 Eigenvalues --- 0.16284 0.17547 0.20378 0.21407 0.22081 Eigenvalues --- 0.22910 0.23006 0.23446 0.23595 0.23791 Eigenvalues --- 0.23977 0.24337 0.24688 0.24871 0.24986 Eigenvalues --- 0.24991 0.25199 0.25382 0.25880 0.26081 Eigenvalues --- 0.26294 0.30500 0.32155 0.33264 0.34141 Eigenvalues --- 0.34177 0.34681 0.34866 0.35036 0.35074 Eigenvalues --- 0.35143 0.35197 0.35292 0.35484 0.35609 Eigenvalues --- 0.35797 0.36187 0.36493 0.37873 0.39615 Eigenvalues --- 0.40204 0.41426 0.41601 0.41862 0.42307 Eigenvalues --- 0.43381 0.43907 0.44821 0.45070 0.45273 Eigenvalues --- 0.45894 0.46335 0.46685 0.46828 0.49084 Eigenvalues --- 0.49466 0.50984 0.51253 0.51593 0.52501 Eigenvalues --- 0.53255 0.54389 0.54592 0.55154 0.56053 Eigenvalues --- 0.59013 0.65469 1.22463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.75141757D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75619846D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000453 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 3.37950 -0.00000 0.00000 -0.00000 -0.00000 3.37950 R2 3.19963 -0.00000 0.00000 -0.00000 -0.00000 3.19962 R3 2.54831 0.00000 0.00000 0.00000 0.00000 2.54831 R4 2.58758 0.00000 0.00000 0.00000 0.00000 2.58758 R5 1.82705 -0.00000 0.00000 -0.00000 -0.00000 1.82705 R6 2.67906 -0.00000 0.00000 -0.00000 -0.00000 2.67906 R7 2.57164 -0.00000 0.00000 -0.00000 -0.00000 2.57164 R8 2.49725 0.00000 0.00000 0.00000 0.00000 2.49725 R9 2.57335 -0.00000 0.00000 -0.00000 -0.00000 2.57335 R10 2.50358 0.00000 0.00000 0.00000 0.00000 2.50358 R11 2.55315 -0.00000 0.00000 -0.00000 -0.00000 2.55315 R12 2.72566 -0.00000 0.00000 0.00000 0.00000 2.72566 R13 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R14 2.54060 -0.00000 0.00000 -0.00000 -0.00000 2.54060 R15 2.20852 -0.00000 0.00000 -0.00000 -0.00000 2.20852 R16 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R17 2.04141 0.00000 0.00000 -0.00000 -0.00000 2.04141 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 R20 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R21 2.95156 -0.00000 0.00000 -0.00000 -0.00000 2.95156 R22 2.78977 -0.00000 0.00000 -0.00000 -0.00000 2.78977 R23 2.63819 0.00000 0.00000 0.00000 0.00000 2.63819 R24 2.63529 0.00000 0.00000 0.00000 0.00000 2.63529 R25 2.62387 0.00000 0.00000 0.00000 0.00000 2.62387 R26 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R27 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R28 2.60134 0.00000 0.00000 0.00000 0.00000 2.60135 R29 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R30 2.58452 0.00000 0.00000 0.00000 0.00000 2.58452 R31 2.61005 -0.00000 0.00000 -0.00000 -0.00000 2.61005 R32 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R33 2.64641 -0.00000 0.00000 0.00000 0.00000 2.64641 R34 2.04382 -0.00000 0.00000 -0.00000 -0.00000 2.04382 R35 2.76956 -0.00000 0.00000 -0.00000 -0.00000 2.76956 R36 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65079 R37 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R38 2.61647 -0.00000 0.00000 0.00000 0.00000 2.61647 R39 2.05095 -0.00000 0.00000 -0.00000 -0.00000 2.05095 R40 2.65204 -0.00000 0.00000 -0.00000 -0.00000 2.65204 R41 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 R42 2.65287 -0.00000 0.00000 -0.00000 -0.00000 2.65287 R43 2.69263 0.00000 0.00000 0.00000 0.00000 2.69263 R44 2.61545 -0.00000 0.00000 -0.00000 -0.00000 2.61545 R45 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04976 R46 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.54859 -0.00000 0.00000 -0.00000 -0.00000 1.54859 A2 1.89205 0.00000 0.00000 -0.00000 -0.00000 1.89205 A3 1.78245 -0.00000 0.00000 -0.00000 -0.00000 1.78245 A4 1.77449 0.00000 0.00000 -0.00000 -0.00000 1.77449 A5 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10346 0.00000 0.00000 0.00000 0.00000 2.10346 A7 2.25592 -0.00000 0.00000 -0.00000 -0.00000 2.25592 A8 1.95412 -0.00000 0.00000 -0.00000 -0.00000 1.95412 A9 2.02237 -0.00000 0.00000 0.00000 0.00000 2.02237 A10 2.14662 -0.00000 0.00000 -0.00000 -0.00000 2.14662 A11 2.11415 0.00000 0.00000 -0.00000 -0.00000 2.11415 A12 1.92979 0.00000 0.00000 0.00000 0.00000 1.92979 A13 2.21802 -0.00000 0.00000 0.00000 0.00000 2.21802 A14 2.13537 -0.00000 0.00000 -0.00000 -0.00000 2.13536 A15 1.94593 -0.00000 0.00000 -0.00000 -0.00000 1.94592 A16 1.88103 0.00000 0.00000 -0.00000 -0.00000 1.88103 A17 1.91240 0.00000 0.00000 0.00000 0.00000 1.91240 A18 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A19 1.88534 0.00000 0.00000 0.00000 0.00000 1.88534 A20 1.91244 -0.00000 0.00000 0.00000 0.00000 1.91244 A21 1.81953 -0.00000 0.00000 0.00000 0.00000 1.81953 A22 1.94054 0.00000 0.00000 0.00000 0.00000 1.94054 A23 1.95763 0.00000 0.00000 0.00000 0.00000 1.95763 A24 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89846 A25 1.93666 0.00000 0.00000 -0.00000 -0.00000 1.93666 A26 1.90901 -0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.09038 -0.00000 0.00000 0.00000 0.00000 2.09038 A28 2.11743 -0.00000 0.00000 0.00000 0.00000 2.11743 A29 2.06881 0.00000 0.00000 -0.00000 -0.00000 2.06881 A30 2.08043 0.00000 0.00000 -0.00000 -0.00000 2.08043 A31 2.12401 -0.00000 0.00000 0.00000 0.00000 2.12401 A32 2.07710 -0.00000 0.00000 -0.00000 -0.00000 2.07710 A33 2.06828 -0.00000 0.00000 -0.00000 -0.00000 2.06828 A34 2.08723 0.00000 0.00000 0.00000 0.00000 2.08723 A35 2.12687 0.00000 0.00000 0.00000 0.00000 2.12687 A36 2.05387 0.00000 0.00000 0.00000 0.00000 2.05388 A37 2.07521 -0.00000 0.00000 -0.00000 -0.00000 2.07521 A38 2.15323 -0.00000 0.00000 -0.00000 -0.00000 2.15322 A39 2.11926 -0.00000 0.00000 -0.00001 -0.00001 2.11925 A40 2.06122 -0.00000 0.00000 -0.00000 -0.00000 2.06122 A41 2.10519 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A42 2.11499 0.00000 0.00000 0.00000 0.00000 2.11499 A43 2.23367 -0.00000 0.00000 -0.00000 -0.00000 2.23367 A44 2.04332 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09056 A64 2.09199 -0.00000 0.00000 0.00000 0.00000 2.09199 A65 2.09428 0.00000 0.00000 -0.00000 -0.00000 2.09428 A66 2.09692 0.00000 0.00000 -0.00000 -0.00000 2.09692 A67 2.09143 -0.00000 0.00000 -0.00000 -0.00000 2.09143 A68 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A69 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A70 2.10756 -0.00000 0.00000 -0.00000 -0.00000 2.10756 A71 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A72 2.10081 -0.00000 0.00000 -0.00000 -0.00000 2.10081 A73 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 A74 3.14170 0.00000 0.00000 -0.00000 -0.00000 3.14170 D1 -0.01421 0.00000 0.00000 0.00000 0.00000 -0.01420 D2 3.07111 0.00000 0.00000 0.00000 0.00000 3.07111 D3 0.00503 -0.00000 0.00000 -0.00000 -0.00000 0.00503 D4 3.13694 -0.00000 0.00000 -0.00000 -0.00000 3.13694 D5 -2.98059 0.00000 0.00000 0.00001 0.00001 -2.98059 D6 -0.93792 -0.00000 0.00000 0.00001 0.00001 -0.93792 D7 1.20584 0.00000 0.00000 0.00001 0.00001 1.20585 D8 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0.05446 -0.00000 0.00000 0.00000 0.00000 0.05446 D82 -3.08958 -0.00000 0.00000 0.00000 0.00000 -3.08958 D83 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D84 0.00424 -0.00000 0.00000 0.00000 0.00000 0.00424 D85 0.00165 -0.00000 0.00000 0.00000 0.00000 0.00165 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D88 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D89 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D90 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14012 D91 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D94 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D95 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D96 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D100 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D101 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D102 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D103 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D104 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D105 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D106 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.224147D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.187245 5.354286 7.777999 2 9 0 0.038909 7.363995 1.078407 3 9 0 2.836548 10.169292 4.825007 4 8 0 2.574461 5.935247 5.054796 5 1 0 1.623971 5.758226 5.054696 6 7 0 4.935243 6.175024 1.639259 7 7 0 4.790699 8.218632 2.630914 8 7 0 4.642704 7.222811 3.547882 9 7 0 1.779342 7.734082 8.789482 10 7 0 0.066374 9.104819 16.075211 11 6 0 4.966386 7.529653 1.513046 12 6 0 4.719400 6.021725 2.933957 13 6 0 4.286748 7.529724 4.911517 14 6 0 2.768982 7.335609 5.159762 15 6 0 1.976631 8.100135 4.051968 16 6 0 1.294234 7.382820 3.067690 17 6 0 0.698260 8.070473 2.018950 18 6 0 0.721753 9.465289 1.943832 19 6 0 1.426030 10.145967 2.911109 20 6 0 2.052711 9.487498 3.932978 21 6 0 2.380220 7.854020 6.486233 22 6 0 2.095774 7.134168 7.630153 23 6 0 1.812706 5.509362 9.421924 24 6 0 1.631155 6.848307 9.789943 25 6 0 1.296357 7.312245 11.139247 26 6 0 1.189982 6.419750 12.216194 27 6 0 0.873709 6.875025 13.484952 28 6 0 0.656998 8.244693 13.700763 29 6 0 0.762248 9.146289 12.629868 30 6 0 1.078926 8.679909 11.365842 31 6 0 0.332440 8.717666 15.005080 32 1 0 5.132581 8.029329 0.568674 33 1 0 4.615688 5.090301 3.471236 34 1 0 1.265427 6.300022 3.069537 35 1 0 0.154842 9.959383 1.156767 36 1 0 2.325134 8.931706 6.598456 37 1 0 1.731107 4.630932 10.047578 38 1 0 1.359294 5.357801 12.069529 39 1 0 0.794079 6.179962 14.313586 40 1 0 0.594733 10.204533 12.799004 41 1 0 1.162916 9.368723 10.532437 42 1 0 4.573935 8.561561 5.105741 43 1 0 4.828115 6.865005 5.589792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317022 0.000000 3 F 5.685600 5.452842 0.000000 4 O 2.811278 4.927679 4.248368 0.000000 5 H 2.810129 4.571848 4.580459 0.966834 0.000000 6 N 6.775636 5.069743 5.523376 4.158928 4.775296 7 N 6.440104 5.071508 3.526730 4.000095 4.685774 8 N 5.235891 5.226201 3.684426 2.864654 3.678077 9 N 2.617807 7.913707 4.771268 4.220889 4.228094 10 N 9.349241 15.097528 11.635036 11.738238 11.622286 11 C 7.190653 4.949382 4.740568 4.561517 5.181986 12 C 5.506544 5.210734 4.931887 3.017648 3.761469 13 C 4.166193 5.724014 3.012953 2.344102 3.201419 14 C 3.334550 4.910353 2.854187 1.417699 1.951980 15 C 4.633288 3.624740 2.370328 2.459635 2.571842 16 C 5.205712 2.352326 3.637489 2.771830 2.587707 17 C 6.539220 1.348509 4.105030 4.158808 3.926726 18 C 7.285981 2.372904 3.642684 5.056859 4.922782 19 C 6.872137 3.608638 2.377627 4.862556 4.887373 20 C 5.646745 4.088183 1.369291 3.761541 3.917849 21 C 2.820385 5.913243 2.885895 2.401756 2.648313 22 C 1.788353 6.870873 4.198758 2.880801 2.957836 23 C 1.693168 8.729278 6.625319 4.453477 4.378383 24 C 2.566954 8.870854 6.093645 4.913769 4.859105 25 C 3.990648 10.139248 7.099615 6.367905 6.288407 26 C 4.671972 11.236854 8.449846 7.310072 7.205069 27 C 6.050399 12.444209 9.470986 8.651200 8.536940 28 C 6.765741 12.668131 9.339892 9.152211 9.048317 29 C 6.320644 11.710510 8.140339 8.424763 8.342948 30 C 5.016050 10.423271 6.934697 7.042662 6.975949 31 C 8.184334 13.995385 10.583557 10.572448 10.461189 32 H 8.234393 5.162169 5.288438 5.572652 6.131284 33 H 4.951286 5.642891 5.549250 2.718125 3.450194 34 H 4.890172 2.569238 4.530049 2.405802 2.088768 35 H 8.317349 2.599158 4.548801 6.102693 5.916241 36 H 3.769387 6.177013 2.222225 3.379914 3.598028 37 H 2.425343 9.527812 7.692248 5.228800 5.119682 38 H 4.370669 11.250466 8.821328 7.142587 7.031236 39 H 6.733241 13.309477 10.493787 9.431586 9.305569 40 H 7.160412 12.072697 8.283213 9.061947 8.989065 41 H 4.975127 9.729389 6.001393 6.617082 6.576771 42 H 4.808729 6.182236 2.383720 3.301215 4.069838 43 H 3.747628 6.598340 3.933135 2.495923 3.431884 6 7 8 9 10 6 N 0.000000 7 N 2.276094 0.000000 8 N 2.196879 1.361760 0.000000 9 N 7.969697 6.872482 5.994548 0.000000 10 N 15.514067 14.277733 13.469176 7.608878 0.000000 11 C 1.360852 1.324835 2.083142 7.946418 15.444996 12 C 1.321489 2.218855 1.351071 6.772243 14.277558 13 C 3.600477 2.435100 1.442359 4.622495 12.038294 14 C 4.293435 3.355911 2.474210 3.783257 11.383374 15 C 4.275582 3.154744 2.851622 4.755729 12.215434 16 C 4.093426 3.621412 3.386509 5.753054 13.178335 17 C 4.657136 4.140593 4.314488 6.864547 14.108424 18 C 5.354634 4.310749 4.793281 7.139923 14.151159 19 C 5.449822 3.887689 4.392871 6.363748 13.275022 20 C 4.954051 3.286635 3.461961 5.170574 12.309581 21 C 5.730648 4.561450 3.761803 2.383358 9.943183 22 C 6.698758 5.781961 4.812447 1.343157 8.906229 23 C 8.412088 7.894707 6.741600 2.313110 7.761650 24 C 8.820656 7.944319 6.940678 1.344425 6.858934 25 C 10.236431 9.242493 8.296677 2.435696 5.393507 26 C 11.223121 10.396092 9.365139 3.717146 4.833642 27 C 12.542189 11.617152 10.633515 4.858558 3.511867 28 C 12.964058 11.816502 10.954958 5.063701 2.593579 29 C 12.125832 10.819799 10.061818 4.216323 3.515159 30 C 10.758812 9.502052 8.714593 2.832455 4.835697 31 C 14.363008 13.162260 12.332086 6.457137 1.168699 32 H 2.150242 2.098941 3.125081 8.883303 16.348572 33 H 2.152877 3.243951 2.134058 6.581654 13.988309 34 H 3.940668 4.037449 3.533604 5.919325 13.358599 35 H 6.116077 5.166672 5.774701 8.114758 14.943161 36 H 6.245446 4.725343 4.194932 2.555932 9.743760 37 H 9.129651 8.788605 7.579002 3.348831 7.688911 38 H 11.056482 10.442526 9.320811 4.072083 5.635359 39 H 13.333710 12.514549 11.480410 5.822521 3.491084 40 H 12.633958 11.177656 10.529008 4.856202 3.496007 41 H 10.174418 8.770267 8.093076 2.467777 5.656358 42 H 4.224050 2.507858 2.055214 4.697278 11.871921 43 H 4.011766 3.254023 2.081297 4.504257 11.731792 11 12 13 14 15 11 C 0.000000 12 C 2.086585 0.000000 13 C 3.465763 2.524280 0.000000 14 C 4.262015 3.237998 1.550135 0.000000 15 C 3.963611 3.618358 2.529986 1.561898 0.000000 16 C 3.990386 3.688120 3.518014 2.560054 1.396070 17 C 4.331896 4.604799 4.640754 3.833095 2.401724 18 C 4.684995 5.368395 5.026207 4.366794 2.807597 19 C 4.618853 5.277895 4.362346 3.841623 2.406273 20 C 4.263653 4.485628 3.127514 2.578502 1.394533 21 C 5.614807 4.631169 2.493942 1.476283 2.479738 22 C 6.768739 5.493196 3.513945 2.568389 3.708193 23 C 8.750865 7.127770 5.526890 4.734519 5.964512 24 C 8.949583 7.564724 5.596029 4.792775 5.883093 25 C 10.304374 8.983843 6.911899 6.158198 7.163313 26 C 11.403969 9.938569 8.011261 7.288709 8.372401 27 C 12.669060 11.262369 9.251013 8.550613 9.575934 28 C 12.946914 11.720445 9.536095 8.845090 9.739691 29 C 11.994667 10.928525 8.637611 7.944057 8.726370 30 C 10.654249 9.561154 7.298722 6.571062 7.391533 31 C 14.315021 13.123472 10.905401 10.236069 11.093032 32 H 1.081266 3.129817 4.452564 5.210176 4.700891 33 H 3.147687 1.080266 2.851910 3.361971 4.044870 34 H 4.199018 3.467818 3.746122 2.775276 2.170574 35 H 5.401989 6.284803 6.088845 5.453612 3.893316 36 H 5.899437 5.256334 2.942659 2.194167 2.701400 37 H 9.576421 7.840140 6.427551 5.681831 6.931305 38 H 11.365183 9.756525 8.032706 7.324195 8.496045 39 H 13.530840 12.038651 10.120251 9.435478 10.506487 40 H 12.395128 11.481634 9.110326 8.444887 9.102130 41 H 9.959819 9.032601 6.688422 5.964784 6.653415 42 H 3.758498 3.344932 1.088526 2.182598 2.840658 43 H 4.132885 2.788620 1.093155 2.155557 3.467191 16 17 18 19 20 16 C 0.000000 17 C 1.388490 0.000000 18 C 2.434639 1.397035 0.000000 19 C 2.770716 2.373452 1.376573 0.000000 20 C 2.398684 2.739709 2.393459 1.367672 0.000000 21 C 3.617711 4.778332 5.097068 4.352586 3.048708 22 C 4.639005 5.857928 6.297325 5.638162 4.382821 23 C 6.644920 7.912352 8.530029 8.002396 6.783193 24 C 6.751882 7.921636 8.320881 7.631186 6.437941 25 C 8.071866 9.171284 9.461575 8.703392 7.565322 26 C 9.199647 10.341686 10.724550 10.026217 8.875081 27 C 10.438105 11.529487 11.829201 11.081979 9.972726 28 C 10.686962 11.683186 11.820299 10.982845 9.944959 29 C 9.737972 10.665508 10.690873 9.792561 8.798728 30 C 8.401674 9.374471 9.461430 8.587917 7.539756 31 C 12.050234 13.007393 13.088418 12.227024 11.231358 32 H 4.625577 4.665640 4.838228 4.868848 4.788570 33 H 4.055928 5.131939 6.052785 6.003950 5.110518 34 H 1.083183 2.135394 3.403191 3.852555 3.394901 35 H 3.404191 2.146310 1.088572 2.174499 3.395870 36 H 3.991004 4.935617 4.951874 3.984889 2.736401 37 H 7.515490 8.795231 9.490021 9.024293 7.815241 38 H 9.227028 10.431189 10.945668 10.334778 9.150885 39 H 11.321095 12.439505 12.798805 12.089046 10.967268 40 H 10.156272 10.989746 10.881056 9.922951 9.013671 41 H 7.725511 8.624432 8.600470 7.665375 6.660233 42 H 4.037267 4.978986 5.064948 4.151633 2.930751 43 H 4.372351 5.591044 6.075913 5.432701 4.162376 21 22 23 24 25 21 C 0.000000 22 C 1.381177 0.000000 23 C 3.799708 2.435275 0.000000 24 C 3.533704 2.227618 1.400419 0.000000 25 C 4.808203 3.603403 2.542872 1.465588 0.000000 26 C 6.025468 4.728914 3.004087 2.502996 1.402740 27 C 7.225654 5.986590 4.388046 3.771939 2.423247 28 C 7.427757 6.336849 5.208279 4.265371 2.799930 29 C 6.483213 5.551943 4.962016 3.755116 2.423003 30 C 5.117230 4.168772 3.790728 2.478543 1.403255 31 C 8.803979 7.746377 6.607271 5.690238 4.224809 32 H 6.528685 7.738734 9.785287 9.934113 11.268000 33 H 4.661079 5.274841 6.591131 7.205837 8.646003 34 H 3.915543 4.710042 6.424755 6.752646 8.133005 35 H 6.147200 7.324875 9.532262 9.294624 10.390394 36 H 1.084913 2.085222 4.466206 3.873984 4.929485 37 H 4.846939 3.499016 1.081545 2.234528 2.927488 38 H 6.200532 4.837969 2.690421 2.737157 2.165465 39 H 8.160010 6.875550 5.041394 4.648733 3.407459 40 H 6.968785 6.196555 5.910395 4.625243 3.407698 41 H 4.488644 3.779777 4.068186 2.668903 2.148285 42 H 2.686775 3.814629 5.964038 5.791110 6.979004 43 H 2.788180 3.420703 5.061195 5.278457 6.593162 26 27 28 29 30 26 C 0.000000 27 C 1.384576 0.000000 28 C 2.412144 1.403399 0.000000 29 C 2.790717 2.429451 1.403840 0.000000 30 C 2.417385 2.791119 2.412321 1.384037 0.000000 31 C 3.713984 2.449303 1.424880 2.451547 3.715201 32 H 12.401595 13.649199 13.875482 12.877105 11.551372 33 H 9.485631 10.837996 11.413354 10.732222 9.365830 34 H 9.147752 10.438627 10.824736 9.987710 8.632920 35 H 11.658107 12.728479 12.670602 11.517904 10.330353 36 H 6.257594 7.332148 7.327854 6.234308 4.934005 37 H 2.862793 4.193641 5.249642 5.291064 4.307826 38 H 1.085317 2.131005 3.389439 3.875963 3.407372 39 H 2.147856 1.084476 2.158115 3.411014 3.875573 40 H 3.875381 3.410862 2.158245 1.084689 2.147761 41 H 3.395912 3.875502 3.399660 2.146911 1.084473 42 H 8.160702 9.313821 9.450779 8.454784 7.170632 43 H 7.572547 8.830118 9.224403 8.443827 7.121309 31 32 33 34 35 31 C 0.000000 32 H 15.229083 0.000000 33 H 12.827063 4.162923 0.000000 34 H 12.213626 4.919319 3.584555 0.000000 35 H 13.905005 5.371112 6.997419 4.275864 0.000000 36 H 8.642220 6.712251 5.457337 4.527914 5.947963 37 H 6.575294 10.628676 7.195839 7.189977 10.484442 38 H 4.578273 12.395339 9.198169 9.049666 11.904354 39 H 2.670434 14.531529 11.547666 11.254564 13.703814 40 H 2.673264 13.225149 11.372366 10.505121 11.653124 41 H 4.595443 10.808737 8.949139 8.069840 9.448189 42 H 10.770867 4.602209 3.837055 4.495209 6.089062 43 H 10.596749 5.163330 2.771819 4.400413 7.146074 36 37 38 39 40 36 H 0.000000 37 H 5.544905 0.000000 38 H 6.605929 2.180566 0.000000 39 H 8.333034 4.634256 2.455851 0.000000 40 H 6.562102 6.318760 4.960595 4.304750 0.000000 41 H 4.125281 4.796310 4.299850 4.959972 2.481680 42 H 2.724392 6.924830 8.312181 10.234439 8.815879 43 H 3.399054 5.869786 7.502758 9.635730 9.002595 41 42 43 41 H 0.000000 42 H 6.460309 0.000000 43 H 6.643194 1.782475 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): 0.3453462 0.0570129 0.0542849 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 2809.6031257205 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14576.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= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3319 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2684 597. Error on total polarization charges = 0.00790 SCF Done: E(RM06L) = -1754.61121754 A.U. after 4 cycles NFock= 4 Conv=0.89D-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 0.000000007 0.000000151 0.000000105 2 9 0.000002058 -0.000001705 -0.000000346 3 9 0.000000105 -0.000000906 -0.000001074 4 8 0.000000882 -0.000000498 0.000000598 5 1 0.000000599 -0.000000663 0.000000470 6 7 0.000001658 -0.000001397 0.000001402 7 7 0.000001431 -0.000001120 0.000000597 8 7 0.000001096 -0.000000843 0.000000926 9 7 -0.000000678 0.000001139 -0.000000344 10 7 -0.000003132 0.000002741 -0.000001039 11 6 0.000001787 -0.000001407 0.000000962 12 6 0.000001637 -0.000001087 0.000001284 13 6 0.000000574 -0.000000408 0.000000516 14 6 0.000000772 -0.000000554 0.000000134 15 6 0.000000438 -0.000000256 -0.000000924 16 6 0.000001198 -0.000001217 -0.000000177 17 6 0.000001716 -0.000001430 -0.000000598 18 6 0.000001929 -0.000000558 -0.000000460 19 6 0.000000767 -0.000004314 -0.000001206 20 6 0.000000907 0.000000245 -0.000000610 21 6 0.000000251 0.000000066 -0.000000500 22 6 -0.000000257 0.000000097 0.000000237 23 6 -0.000000746 0.000000646 0.000001147 24 6 -0.000000869 0.000000429 0.000000351 25 6 -0.000001383 0.000001307 -0.000000138 26 6 -0.000001677 0.000001579 0.000000255 27 6 -0.000002078 0.000001943 -0.000000204 28 6 -0.000002288 0.000002108 -0.000000620 29 6 -0.000001995 0.000001629 -0.000000895 30 6 -0.000001573 0.000001445 -0.000000628 31 6 -0.000002699 0.000002329 -0.000001099 32 1 0.000002018 -0.000001762 0.000000865 33 1 0.000001343 -0.000000896 0.000001574 34 1 0.000001380 -0.000001230 0.000000098 35 1 0.000001821 -0.000002143 -0.000001165 36 1 -0.000000020 0.000000089 -0.000000308 37 1 -0.000000808 0.000000658 0.000001013 38 1 -0.000001466 0.000001390 0.000000387 39 1 -0.000002295 0.000002163 0.000000034 40 1 -0.000002135 0.000001761 -0.000001331 41 1 -0.000001309 0.000001105 -0.000000983 42 1 0.000000504 -0.000000347 0.000000540 43 1 0.000000534 -0.000000280 0.000001154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004314 RMS 0.000001273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001842 RMS 0.000000243 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 17 18 19 33 34 DE= 3.55D-11 DEPred=-1.22D-11 R=-2.90D+00 Trust test=-2.90D+00 RLast= 2.19D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00176 0.00381 0.00621 0.00960 0.01151 Eigenvalues --- 0.01252 0.01533 0.01557 0.01645 0.01799 Eigenvalues --- 0.01812 0.01831 0.01998 0.02041 0.02048 Eigenvalues --- 0.02103 0.02120 0.02127 0.02141 0.02169 Eigenvalues --- 0.02173 0.02195 0.02206 0.02212 0.02223 Eigenvalues --- 0.02261 0.02298 0.02314 0.02442 0.02472 Eigenvalues --- 0.02493 0.03153 0.03779 0.04589 0.05172 Eigenvalues --- 0.05548 0.06462 0.06623 0.07042 0.07318 Eigenvalues --- 0.08409 0.08482 0.09243 0.12738 0.14979 Eigenvalues --- 0.15708 0.15768 0.15903 0.15974 0.15998 Eigenvalues --- 0.16006 0.16009 0.16013 0.16047 0.16183 Eigenvalues --- 0.17309 0.18671 0.20381 0.21127 0.22082 Eigenvalues --- 0.22929 0.23030 0.23599 0.23743 0.23942 Eigenvalues --- 0.24102 0.24385 0.24689 0.24889 0.24987 Eigenvalues --- 0.25023 0.25225 0.25344 0.26012 0.26083 Eigenvalues --- 0.26246 0.30487 0.32279 0.33296 0.34155 Eigenvalues --- 0.34406 0.34789 0.34953 0.35068 0.35091 Eigenvalues --- 0.35146 0.35208 0.35289 0.35496 0.35721 Eigenvalues --- 0.35871 0.36362 0.36573 0.37793 0.39585 Eigenvalues --- 0.40171 0.41424 0.41663 0.41854 0.42309 Eigenvalues --- 0.43409 0.44067 0.44906 0.45188 0.45284 Eigenvalues --- 0.45899 0.46396 0.46701 0.47168 0.49157 Eigenvalues --- 0.50922 0.50995 0.51337 0.52531 0.53189 Eigenvalues --- 0.53457 0.54254 0.55030 0.55994 0.59043 Eigenvalues --- 0.65457 0.79270 1.22535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.92790182D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75998384D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000386 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 3.37950 0.00000 0.00000 0.00000 0.00000 3.37950 R2 3.19962 0.00000 0.00000 0.00000 0.00000 3.19963 R3 2.54831 -0.00000 0.00000 -0.00000 -0.00000 2.54831 R4 2.58758 -0.00000 0.00000 -0.00000 -0.00000 2.58758 R5 1.82705 0.00000 0.00000 0.00000 0.00000 1.82705 R6 2.67906 -0.00000 0.00000 -0.00000 -0.00000 2.67906 R7 2.57164 0.00000 0.00000 -0.00000 -0.00000 2.57164 R8 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R9 2.57335 0.00000 0.00000 0.00000 0.00000 2.57335 R10 2.50358 -0.00000 0.00000 -0.00000 -0.00000 2.50358 R11 2.55315 0.00000 0.00000 0.00000 0.00000 2.55315 R12 2.72566 0.00000 0.00000 -0.00000 -0.00000 2.72566 R13 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R14 2.54060 0.00000 0.00000 0.00000 0.00000 2.54060 R15 2.20852 0.00000 0.00000 0.00000 0.00000 2.20852 R16 2.04330 -0.00000 0.00000 -0.00000 -0.00000 2.04330 R17 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R20 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R21 2.95156 0.00000 0.00000 0.00000 0.00000 2.95156 R22 2.78977 0.00000 0.00000 -0.00000 -0.00000 2.78977 R23 2.63819 -0.00000 0.00000 -0.00000 -0.00000 2.63819 R24 2.63529 -0.00000 0.00000 -0.00000 -0.00000 2.63529 R25 2.62387 -0.00000 0.00000 -0.00000 -0.00000 2.62387 R26 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R27 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R28 2.60135 -0.00000 0.00000 -0.00000 -0.00000 2.60134 R29 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R30 2.58452 -0.00000 0.00000 -0.00000 -0.00000 2.58452 R31 2.61005 0.00000 0.00000 0.00000 0.00000 2.61005 R32 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 R33 2.64641 0.00000 0.00000 -0.00000 -0.00000 2.64641 R34 2.04382 0.00000 0.00000 0.00000 0.00000 2.04382 R35 2.76956 0.00000 0.00000 0.00000 0.00000 2.76956 R36 2.65079 0.00000 0.00000 0.00000 0.00000 2.65080 R37 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R38 2.61647 0.00000 0.00000 -0.00000 -0.00000 2.61647 R39 2.05095 0.00000 0.00000 0.00000 0.00000 2.05095 R40 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R41 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R42 2.65287 0.00000 0.00000 -0.00000 -0.00000 2.65287 R43 2.69263 -0.00000 0.00000 -0.00000 -0.00000 2.69263 R44 2.61545 0.00000 0.00000 0.00000 0.00000 2.61545 R45 2.04976 0.00000 0.00000 0.00000 0.00000 2.04977 R46 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.54859 0.00000 0.00000 0.00000 0.00000 1.54859 A2 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A3 1.78245 0.00000 0.00000 0.00000 0.00000 1.78245 A4 1.77449 -0.00000 0.00000 0.00000 0.00000 1.77449 A5 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A6 2.10346 -0.00000 0.00000 -0.00000 -0.00000 2.10346 A7 2.25592 0.00000 0.00000 -0.00000 -0.00000 2.25592 A8 1.95412 0.00000 0.00000 0.00000 0.00000 1.95412 A9 2.02237 0.00000 0.00000 -0.00000 -0.00000 2.02237 A10 2.14662 -0.00000 0.00000 0.00000 0.00000 2.14662 A11 2.11415 -0.00000 0.00000 0.00000 0.00000 2.11415 A12 1.92979 -0.00000 0.00000 -0.00000 -0.00000 1.92979 A13 2.21802 0.00000 0.00000 -0.00000 -0.00000 2.21802 A14 2.13536 0.00000 0.00000 0.00000 0.00000 2.13537 A15 1.94592 0.00000 0.00000 0.00000 0.00000 1.94593 A16 1.88103 -0.00000 0.00000 0.00000 0.00000 1.88103 A17 1.91240 -0.00000 0.00000 -0.00000 -0.00000 1.91240 A18 1.92671 -0.00000 0.00000 -0.00000 -0.00000 1.92671 A19 1.88534 -0.00000 0.00000 -0.00000 -0.00000 1.88534 A20 1.91244 0.00000 0.00000 -0.00000 -0.00000 1.91244 A21 1.81953 0.00000 0.00000 0.00000 0.00000 1.81953 A22 1.94054 -0.00000 0.00000 -0.00000 -0.00000 1.94054 A23 1.95763 -0.00000 0.00000 0.00000 0.00000 1.95763 A24 1.89846 0.00000 0.00000 0.00000 0.00000 1.89846 A25 1.93666 -0.00000 0.00000 0.00000 0.00000 1.93666 A26 1.90901 0.00000 0.00000 -0.00000 -0.00000 1.90901 A27 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A28 2.11743 0.00000 0.00000 -0.00000 -0.00000 2.11743 A29 2.06881 0.00000 0.00000 0.00000 0.00000 2.06881 A30 2.08043 -0.00000 0.00000 0.00000 0.00000 2.08043 A31 2.12401 0.00000 0.00000 -0.00000 -0.00000 2.12401 A32 2.07710 0.00000 0.00000 0.00000 0.00000 2.07710 A33 2.06828 0.00000 0.00000 0.00000 0.00000 2.06828 A34 2.08723 -0.00000 0.00000 -0.00000 -0.00000 2.08723 A35 2.12687 -0.00000 0.00000 -0.00000 -0.00000 2.12687 A36 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05387 A37 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A38 2.15322 0.00000 0.00000 0.00000 0.00000 2.15322 A39 2.11925 0.00000 0.00000 0.00000 0.00000 2.11926 A40 2.06122 0.00000 0.00000 0.00000 0.00000 2.06122 A41 2.10518 0.00000 0.00000 0.00000 0.00000 2.10518 A42 2.11499 -0.00000 0.00000 -0.00000 -0.00000 2.11499 A43 2.23367 0.00000 0.00000 0.00000 0.00000 2.23367 A44 2.04332 -0.00000 0.00000 -0.00000 -0.00000 2.04332 A45 2.00599 -0.00000 0.00000 -0.00000 -0.00000 2.00599 A46 1.96625 -0.00000 0.00000 -0.00000 -0.00000 1.96624 A47 2.18543 0.00000 0.00000 -0.00000 -0.00000 2.18543 A48 2.13011 0.00000 0.00000 0.00000 0.00000 2.13011 A49 1.95131 -0.00000 0.00000 -0.00000 -0.00000 1.95131 A50 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A51 2.23286 0.00000 0.00000 0.00000 0.00000 2.23286 A52 2.00433 0.00000 0.00000 0.00000 0.00000 2.00433 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18244 0.00000 0.00000 0.00000 0.00000 2.18244 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.08586 -0.00000 0.00000 -0.00000 -0.00000 2.08586 A57 2.07646 -0.00000 0.00000 -0.00000 -0.00000 2.07646 A58 2.10788 -0.00000 0.00000 0.00000 0.00000 2.10788 A59 2.10246 -0.00000 0.00000 -0.00000 -0.00000 2.10246 A60 2.07283 0.00000 0.00000 0.00000 0.00000 2.07283 A61 2.09105 0.00000 0.00000 0.00000 0.00000 2.09105 A62 2.10157 -0.00000 0.00000 -0.00000 -0.00000 2.10157 A63 2.09056 -0.00000 0.00000 -0.00000 -0.00000 2.09056 A64 2.09199 0.00000 0.00000 -0.00000 -0.00000 2.09199 A65 2.09428 -0.00000 0.00000 0.00000 0.00000 2.09428 A66 2.09692 -0.00000 0.00000 0.00000 0.00000 2.09692 A67 2.09143 0.00000 0.00000 0.00000 0.00000 2.09143 A68 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A69 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A70 2.10756 -0.00000 0.00000 0.00000 0.00000 2.10756 A71 2.07482 -0.00000 0.00000 -0.00000 -0.00000 2.07482 A72 2.10081 0.00000 0.00000 0.00000 0.00000 2.10081 A73 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 A74 3.14170 0.00000 0.00000 0.00000 0.00000 3.14170 D1 -0.01420 -0.00000 0.00000 -0.00000 -0.00000 -0.01420 D2 3.07111 -0.00000 0.00000 -0.00000 -0.00000 3.07111 D3 0.00503 0.00000 0.00000 0.00000 0.00000 0.00503 D4 3.13694 0.00000 0.00000 0.00000 0.00000 3.13694 D5 -2.98059 -0.00000 0.00000 -0.00000 -0.00000 -2.98059 D6 -0.93792 -0.00000 0.00000 -0.00000 -0.00000 -0.93792 D7 1.20585 -0.00000 0.00000 -0.00000 -0.00000 1.20585 D8 0.00371 -0.00000 0.00000 -0.00000 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0.01964 D27 -3.06771 0.00000 0.00000 0.00000 0.00000 -3.06771 D28 -0.01613 -0.00000 0.00000 0.00000 0.00000 -0.01613 D29 3.13191 0.00000 0.00000 0.00000 0.00000 3.13191 D30 1.18839 0.00000 0.00000 0.00000 0.00000 1.18839 D31 -0.88322 0.00000 0.00000 0.00000 0.00000 -0.88322 D32 -2.98400 -0.00000 0.00000 0.00000 0.00000 -2.98400 D33 -3.00453 0.00000 0.00000 0.00000 0.00000 -3.00452 D34 1.20705 0.00000 0.00000 0.00000 0.00000 1.20705 D35 -0.89373 0.00000 0.00000 0.00000 0.00000 -0.89373 D36 -0.91379 0.00000 0.00000 0.00000 0.00000 -0.91379 D37 -2.98540 -0.00000 0.00000 0.00000 0.00000 -2.98540 D38 1.19701 -0.00000 0.00000 0.00000 0.00000 1.19701 D39 -0.08806 -0.00000 0.00000 0.00000 0.00000 -0.08806 D40 -3.10488 0.00000 0.00000 0.00000 0.00000 -3.10488 D41 1.90584 0.00000 0.00000 0.00000 0.00000 1.90584 D42 -1.11097 0.00000 0.00000 0.00000 0.00000 -1.11097 D43 -2.25956 0.00000 0.00000 0.00000 0.00000 -2.25956 D44 1.00680 0.00000 0.00000 0.00000 0.00000 1.00681 D45 0.21022 -0.00000 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0.05446 D82 -3.08958 0.00000 0.00000 -0.00000 -0.00000 -3.08958 D83 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D84 0.00424 0.00000 0.00000 -0.00000 -0.00000 0.00424 D85 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00165 D86 -3.13492 -0.00000 0.00000 -0.00000 -0.00000 -3.13492 D87 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D88 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D89 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D90 3.14012 -0.00000 0.00000 0.00000 0.00000 3.14012 D91 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D92 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D93 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D94 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D95 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D96 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D97 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D98 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D99 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D100 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D101 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D102 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D103 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D104 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D105 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D106 0.00041 0.00000 0.00000 -0.00000 -0.00000 0.00041 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.120893D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.187246 5.354284 7.778000 2 9 0 0.038903 7.363994 1.078412 3 9 0 2.836551 10.169292 4.825004 4 8 0 2.574463 5.935246 5.054796 5 1 0 1.623973 5.758224 5.054699 6 7 0 4.935242 6.175028 1.639255 7 7 0 4.790698 8.218634 2.630913 8 7 0 4.642706 7.222812 3.547880 9 7 0 1.779344 7.734080 8.789483 10 7 0 0.066370 9.104822 16.075209 11 6 0 4.966384 7.529657 1.513043 12 6 0 4.719403 6.021727 2.933953 13 6 0 4.286750 7.529723 4.911515 14 6 0 2.768985 7.335608 5.159762 15 6 0 1.976632 8.100135 4.051969 16 6 0 1.294232 7.382819 3.067692 17 6 0 0.698257 8.070471 2.018953 18 6 0 0.721751 9.465288 1.943835 19 6 0 1.426030 10.145963 2.911110 20 6 0 2.052713 9.487498 3.932979 21 6 0 2.380224 7.854018 6.486233 22 6 0 2.095776 7.134166 7.630154 23 6 0 1.812706 5.509360 9.421926 24 6 0 1.631156 6.848305 9.789944 25 6 0 1.296357 7.312244 11.139247 26 6 0 1.189977 6.419749 12.216195 27 6 0 0.873703 6.875026 13.484952 28 6 0 0.656995 8.244695 13.700763 29 6 0 0.762250 9.146290 12.629868 30 6 0 1.078930 8.679909 11.365842 31 6 0 0.332437 8.717669 15.005079 32 1 0 5.132576 8.029335 0.568672 33 1 0 4.615693 5.090303 3.471231 34 1 0 1.265426 6.300022 3.069540 35 1 0 0.154839 9.959383 1.156771 36 1 0 2.325139 8.931705 6.598457 37 1 0 1.731108 4.630931 10.047580 38 1 0 1.359286 5.357800 12.069530 39 1 0 0.794070 6.179963 14.313585 40 1 0 0.594738 10.204535 12.799004 41 1 0 1.162923 9.368723 10.532438 42 1 0 4.573938 8.561560 5.105741 43 1 0 4.828118 6.865002 5.589789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317021 0.000000 3 F 5.685603 5.452842 0.000000 4 O 2.811280 4.927678 4.248369 0.000000 5 H 2.810127 4.571849 4.580461 0.966834 0.000000 6 N 6.775640 5.069745 5.523373 4.158929 4.775300 7 N 6.440106 5.071511 3.526725 4.000096 4.685777 8 N 5.235895 5.226203 3.684424 2.864655 3.678080 9 N 2.617807 7.913704 4.771271 4.220890 4.228091 10 N 9.349242 15.097521 11.635038 11.738239 11.622283 11 C 7.190656 4.949385 4.740564 4.561517 5.181989 12 C 5.506550 5.210737 4.931885 3.017651 3.761473 13 C 4.166195 5.724015 3.012953 2.344102 3.201420 14 C 3.334552 4.910353 2.854189 1.417699 1.951980 15 C 4.633289 3.624740 2.370328 2.459636 2.571844 16 C 5.205711 2.352326 3.637488 2.771830 2.587709 17 C 6.539219 1.348508 4.105030 4.158808 3.926728 18 C 7.285981 2.372904 3.642683 5.056859 4.922784 19 C 6.872137 3.608636 2.377626 4.862554 4.887372 20 C 5.646746 4.088184 1.369290 3.761541 3.917851 21 C 2.820386 5.913242 2.885898 2.401756 2.648312 22 C 1.788353 6.870871 4.198761 2.880802 2.957834 23 C 1.693169 8.729276 6.625323 4.453479 4.378381 24 C 2.566955 8.870851 6.093649 4.913770 4.859102 25 C 3.990648 10.139244 7.099618 6.367906 6.288404 26 C 4.671974 11.236849 8.449851 7.310074 7.205067 27 C 6.050401 12.444204 9.470990 8.651202 8.536937 28 C 6.765742 12.668126 9.339894 9.152212 9.048314 29 C 6.320644 11.710506 8.140341 8.424764 8.342945 30 C 5.016050 10.423267 6.934699 7.042663 6.975947 31 C 8.184335 13.995379 10.583559 10.572450 10.461187 32 H 8.234396 5.162172 5.288432 5.572653 6.131287 33 H 4.951293 5.642895 5.549250 2.718129 3.450200 34 H 4.890170 2.569238 4.530049 2.405801 2.088769 35 H 8.317349 2.599158 4.548800 6.102693 5.916243 36 H 3.769387 6.177012 2.222228 3.379914 3.598027 37 H 2.425344 9.527810 7.692252 5.228803 5.119680 38 H 4.370670 11.250462 8.821333 7.142590 7.031233 39 H 6.733243 13.309471 10.493791 9.431589 9.305567 40 H 7.160412 12.072692 8.283214 9.061948 8.989063 41 H 4.975127 9.729386 6.001394 6.617082 6.576768 42 H 4.808730 6.182239 2.383721 3.301215 4.069839 43 H 3.747632 6.598340 3.933136 2.495922 3.431883 6 7 8 9 10 6 N 0.000000 7 N 2.276094 0.000000 8 N 2.196879 1.361760 0.000000 9 N 7.969699 6.872483 5.994551 0.000000 10 N 15.514071 14.277734 13.469179 7.608878 0.000000 11 C 1.360852 1.324835 2.083142 7.946419 15.444998 12 C 1.321488 2.218855 1.351071 6.772247 14.277563 13 C 3.600476 2.435100 1.442359 4.622497 12.038297 14 C 4.293435 3.355911 2.474211 3.783258 11.383375 15 C 4.275582 3.154744 2.851623 4.755728 12.215433 16 C 4.093428 3.621414 3.386512 5.753052 13.178332 17 C 4.657136 4.140594 4.314490 6.864545 14.108419 18 C 5.354632 4.310749 4.793282 7.139921 14.151155 19 C 5.449817 3.887685 4.392868 6.363747 13.275020 20 C 4.954049 3.286632 3.461960 5.170574 12.309580 21 C 5.730648 4.561450 3.761804 2.383359 9.943183 22 C 6.698760 5.781962 4.812449 1.343157 8.906230 23 C 8.412093 7.894711 6.741605 2.313110 7.761650 24 C 8.820659 7.944321 6.940681 1.344426 6.858934 25 C 10.236435 9.242495 8.296680 2.435696 5.393507 26 C 11.223126 10.396096 9.365145 3.717146 4.833642 27 C 12.542194 11.617155 10.633519 4.858558 3.511867 28 C 12.964062 11.816503 10.954961 5.063701 2.593579 29 C 12.125834 10.819798 10.061819 4.216322 3.515159 30 C 10.758814 9.502051 8.714595 2.832455 4.835697 31 C 14.363011 13.162261 12.332089 6.457137 1.168699 32 H 2.150242 2.098941 3.125081 8.883303 16.348572 33 H 2.152877 3.243951 2.134058 6.581659 13.988316 34 H 3.940672 4.037451 3.533606 5.919322 13.358595 35 H 6.116076 5.166671 5.774701 8.114757 14.943155 36 H 6.245445 4.725341 4.194931 2.555933 9.743759 37 H 9.129658 8.788610 7.579007 3.348832 7.688912 38 H 11.056490 10.442531 9.320817 4.072084 5.635359 39 H 13.333716 12.514554 11.480416 5.822522 3.491084 40 H 12.633958 11.177654 10.529008 4.856202 3.496007 41 H 10.174418 8.770265 8.093075 2.467777 5.656358 42 H 4.224050 2.507859 2.055214 4.697279 11.871922 43 H 4.011765 3.254023 2.081297 4.504260 11.731797 11 12 13 14 15 11 C 0.000000 12 C 2.086585 0.000000 13 C 3.465763 2.524280 0.000000 14 C 4.262015 3.237999 1.550135 0.000000 15 C 3.963610 3.618360 2.529987 1.561899 0.000000 16 C 3.990388 3.688123 3.518015 2.560055 1.396070 17 C 4.331897 4.604801 4.640755 3.833095 2.401724 18 C 4.684993 5.368395 5.026208 4.366794 2.807597 19 C 4.618848 5.277892 4.362345 3.841622 2.406270 20 C 4.263649 4.485627 3.127513 2.578502 1.394533 21 C 5.614806 4.631171 2.493942 1.476283 2.479738 22 C 6.768740 5.493199 3.513947 2.568390 3.708193 23 C 8.750869 7.127776 5.526894 4.734521 5.964513 24 C 8.949585 7.564728 5.596032 4.792777 5.883094 25 C 10.304376 8.983848 6.911902 6.158200 7.163313 26 C 11.403973 9.938576 8.011266 7.288711 8.372401 27 C 12.669064 11.262375 9.251018 8.550615 9.575934 28 C 12.946915 11.720449 9.536098 8.845091 9.739690 29 C 11.994667 10.928527 8.637613 7.944057 8.726369 30 C 10.654249 9.561157 7.298724 6.571062 7.391532 31 C 14.315022 13.123477 10.905404 10.236070 11.093031 32 H 1.081266 3.129817 4.452564 5.210176 4.700889 33 H 3.147687 1.080266 2.851911 3.361973 4.044872 34 H 4.199021 3.467822 3.746123 2.775276 2.170573 35 H 5.401987 6.284803 6.088846 5.453612 3.893315 36 H 5.899436 5.256335 2.942659 2.194167 2.701401 37 H 9.576426 7.840147 6.427555 5.681833 6.931306 38 H 11.365189 9.756534 8.032712 7.324197 8.496046 39 H 13.530845 12.038659 10.120256 9.435480 10.506488 40 H 12.395126 11.481636 9.110326 8.444886 9.102128 41 H 9.959817 9.032602 6.688421 5.964783 6.653413 42 H 3.758499 3.344932 1.088526 2.182598 2.840659 43 H 4.132885 2.788619 1.093155 2.155556 3.467191 16 17 18 19 20 16 C 0.000000 17 C 1.388490 0.000000 18 C 2.434639 1.397035 0.000000 19 C 2.770713 2.373450 1.376572 0.000000 20 C 2.398684 2.739710 2.393459 1.367671 0.000000 21 C 3.617710 4.778332 5.097068 4.352586 3.048709 22 C 4.639004 5.857927 6.297325 5.638161 4.382822 23 C 6.644919 7.912351 8.530029 8.002395 6.783194 24 C 6.751881 7.921635 8.320880 7.631185 6.437942 25 C 8.071864 9.171281 9.461574 8.703391 7.565322 26 C 9.199645 10.341684 10.724548 10.026215 8.875081 27 C 10.438103 11.529484 11.829198 11.081977 9.972726 28 C 10.686959 11.683182 11.820296 10.982843 9.944958 29 C 9.737969 10.665505 10.690870 9.792559 8.798727 30 C 8.401672 9.374469 9.461428 8.587915 7.539755 31 C 12.050231 13.007389 13.088415 12.227021 11.231357 32 H 4.625578 4.665640 4.838225 4.868842 4.788566 33 H 4.055932 5.131942 6.052786 6.003948 5.110519 34 H 1.083182 2.135394 3.403190 3.852552 3.394901 35 H 3.404191 2.146310 1.088572 2.174499 3.395870 36 H 3.991004 4.935618 4.951875 3.984890 2.736402 37 H 7.515489 8.795230 9.490021 9.024293 7.815243 38 H 9.227026 10.431186 10.945666 10.334777 9.150886 39 H 11.321092 12.439501 12.798801 12.089044 10.967268 40 H 10.156269 10.989742 10.881053 9.922949 9.013669 41 H 7.725508 8.624430 8.600468 7.665374 6.660232 42 H 4.037269 4.978989 5.064950 4.151634 2.930752 43 H 4.372352 5.591044 6.075913 5.432700 4.162376 21 22 23 24 25 21 C 0.000000 22 C 1.381178 0.000000 23 C 3.799709 2.435276 0.000000 24 C 3.533705 2.227618 1.400419 0.000000 25 C 4.808204 3.603404 2.542873 1.465588 0.000000 26 C 6.025469 4.728915 3.004088 2.502997 1.402740 27 C 7.225655 5.986591 4.388046 3.771940 2.423247 28 C 7.427758 6.336849 5.208279 4.265372 2.799930 29 C 6.483213 5.551943 4.962017 3.755116 2.423003 30 C 5.117230 4.168772 3.790728 2.478544 1.403256 31 C 8.803980 7.746377 6.607272 5.690239 4.224809 32 H 6.528684 7.738734 9.785291 9.934115 11.268002 33 H 4.661082 5.274846 6.591139 7.205843 8.646010 34 H 3.915542 4.710040 6.424754 6.752644 8.133002 35 H 6.147200 7.324874 9.532261 9.294622 10.390392 36 H 1.084913 2.085222 4.466208 3.873985 4.929485 37 H 4.846941 3.499017 1.081545 2.234528 2.927488 38 H 6.200534 4.837970 2.690422 2.737157 2.165465 39 H 8.160012 6.875551 5.041395 4.648733 3.407459 40 H 6.968785 6.196554 5.910395 4.625244 3.407698 41 H 4.488644 3.779776 4.068186 2.668903 2.148285 42 H 2.686774 3.814630 5.964040 5.791111 6.979006 43 H 2.788181 3.420706 5.061200 5.278461 6.593167 26 27 28 29 30 26 C 0.000000 27 C 1.384576 0.000000 28 C 2.412144 1.403399 0.000000 29 C 2.790717 2.429451 1.403840 0.000000 30 C 2.417385 2.791119 2.412322 1.384037 0.000000 31 C 3.713984 2.449304 1.424880 2.451547 3.715201 32 H 12.401599 13.649202 13.875483 12.877104 11.551372 33 H 9.485640 10.838004 11.413361 10.732227 9.365834 34 H 9.147749 10.438624 10.824732 9.987707 8.632917 35 H 11.658103 12.728474 12.670598 11.517900 10.330350 36 H 6.257595 7.332149 7.327854 6.234308 4.934005 37 H 2.862794 4.193642 5.249643 5.291065 4.307827 38 H 1.085317 2.131005 3.389439 3.875963 3.407372 39 H 2.147856 1.084476 2.158115 3.411014 3.875573 40 H 3.875381 3.410862 2.158245 1.084689 2.147761 41 H 3.395912 3.875502 3.399660 2.146912 1.084473 42 H 8.160705 9.313824 9.450780 8.454783 7.170631 43 H 7.572554 8.830124 9.224409 8.443830 7.121312 31 32 33 34 35 31 C 0.000000 32 H 15.229084 0.000000 33 H 12.827070 4.162923 0.000000 34 H 12.213622 4.919321 3.584560 0.000000 35 H 13.905000 5.371109 6.997420 4.275864 0.000000 36 H 8.642220 6.712249 5.457339 4.527913 5.947963 37 H 6.575295 10.628680 7.195848 7.189976 10.484441 38 H 4.578273 12.395344 9.198179 9.049663 11.904351 39 H 2.670434 14.531534 11.547676 11.254561 13.703809 40 H 2.673264 13.225146 11.372370 10.505118 11.653119 41 H 4.595443 10.808734 8.949142 8.069837 9.448187 42 H 10.770868 4.602210 3.837055 4.495211 6.089065 43 H 10.596754 5.163331 2.771817 4.400413 7.146074 36 37 38 39 40 36 H 0.000000 37 H 5.544906 0.000000 38 H 6.605930 2.180567 0.000000 39 H 8.333035 4.634258 2.455851 0.000000 40 H 6.562101 6.318761 4.960595 4.304750 0.000000 41 H 4.125280 4.796311 4.299850 4.959972 2.481680 42 H 2.724391 6.924832 8.312185 10.234442 8.815877 43 H 3.399055 5.869791 7.502766 9.635738 9.002597 41 42 43 41 H 0.000000 42 H 6.460307 0.000000 43 H 6.643195 1.782475 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): 0.3453460 0.0570128 0.0542849 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 2809.6029136740 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14576.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= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2299. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1744 564. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2299. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1744 564. Error on total polarization charges = 0.00790 SCF Done: E(RM06L) = -1754.61121754 A.U. after 5 cycles NFock= 5 Conv=0.77D-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 -0.000000110 0.000000261 0.000000693 2 9 0.000001916 -0.000002000 -0.000000624 3 9 0.000000461 -0.000000596 -0.000000591 4 8 0.000000724 -0.000000549 0.000000660 5 1 0.000000761 -0.000000628 0.000000399 6 7 0.000001800 -0.000001432 0.000001344 7 7 0.000001388 -0.000001126 0.000000668 8 7 0.000001084 -0.000000855 0.000000901 9 7 -0.000000625 0.000000541 -0.000000176 10 7 -0.000003109 0.000002698 -0.000001154 11 6 0.000001750 -0.000001447 0.000000937 12 6 0.000001480 -0.000001033 0.000001336 13 6 0.000000646 -0.000000449 0.000000712 14 6 0.000000576 -0.000000460 0.000000258 15 6 0.000000872 -0.000000919 -0.000000249 16 6 0.000001288 -0.000001236 -0.000000186 17 6 0.000001558 -0.000001682 -0.000000613 18 6 0.000001453 -0.000001690 -0.000001073 19 6 0.000001108 -0.000001275 -0.000001018 20 6 0.000000807 -0.000000992 -0.000000623 21 6 0.000000119 -0.000000123 -0.000000026 22 6 -0.000000189 0.000000246 0.000000129 23 6 -0.000000636 0.000000761 0.000000551 24 6 -0.000000885 0.000000871 0.000000058 25 6 -0.000001355 0.000001254 -0.000000192 26 6 -0.000001629 0.000001585 0.000000039 27 6 -0.000002081 0.000001946 -0.000000196 28 6 -0.000002264 0.000002003 -0.000000696 29 6 -0.000001988 0.000001681 -0.000000949 30 6 -0.000001536 0.000001296 -0.000000699 31 6 -0.000002728 0.000002385 -0.000000945 32 1 0.000002027 -0.000001740 0.000000826 33 1 0.000001327 -0.000000871 0.000001578 34 1 0.000001353 -0.000001270 0.000000110 35 1 0.000001671 -0.000001960 -0.000001403 36 1 -0.000000011 -0.000000092 -0.000000365 37 1 -0.000000777 0.000000943 0.000000786 38 1 -0.000001495 0.000001549 0.000000438 39 1 -0.000002293 0.000002205 -0.000000002 40 1 -0.000002133 0.000001715 -0.000001328 41 1 -0.000001327 0.000001051 -0.000000881 42 1 0.000000509 -0.000000375 0.000000479 43 1 0.000000494 -0.000000193 0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003109 RMS 0.000001221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000053 RMS 0.000000008 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 17 18 35 DE= -7.00D-11 DEPred=-1.12D-11 R= 6.25D+00 Trust test= 6.25D+00 RLast= 1.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 0 1 0 -1 1 0 Eigenvalues --- 0.00176 0.00408 0.00620 0.00962 0.01133 Eigenvalues --- 0.01267 0.01534 0.01563 0.01640 0.01799 Eigenvalues --- 0.01811 0.01831 0.01999 0.02041 0.02048 Eigenvalues --- 0.02094 0.02120 0.02127 0.02149 0.02170 Eigenvalues --- 0.02173 0.02194 0.02206 0.02212 0.02224 Eigenvalues --- 0.02262 0.02297 0.02311 0.02442 0.02472 Eigenvalues --- 0.02489 0.03175 0.03745 0.04593 0.05192 Eigenvalues --- 0.05539 0.06469 0.06757 0.07036 0.07284 Eigenvalues --- 0.08410 0.08588 0.09238 0.12691 0.13885 Eigenvalues --- 0.15011 0.15741 0.15895 0.15969 0.15998 Eigenvalues --- 0.16005 0.16009 0.16011 0.16035 0.16227 Eigenvalues --- 0.16336 0.17458 0.20351 0.21371 0.22093 Eigenvalues --- 0.22930 0.23032 0.23449 0.23601 0.23952 Eigenvalues --- 0.24022 0.24290 0.24677 0.24859 0.24996 Eigenvalues --- 0.25003 0.25212 0.25417 0.25870 0.26074 Eigenvalues --- 0.26283 0.30423 0.32240 0.33377 0.34158 Eigenvalues --- 0.34223 0.34718 0.34917 0.35050 0.35082 Eigenvalues --- 0.35144 0.35212 0.35304 0.35543 0.35652 Eigenvalues --- 0.35817 0.36234 0.36566 0.37970 0.39542 Eigenvalues --- 0.40165 0.41411 0.41669 0.41873 0.42311 Eigenvalues --- 0.43358 0.43848 0.44861 0.45193 0.45346 Eigenvalues --- 0.45871 0.46333 0.46699 0.47005 0.49131 Eigenvalues --- 0.50692 0.50985 0.51310 0.52411 0.52769 Eigenvalues --- 0.53248 0.54343 0.54829 0.55992 0.58783 Eigenvalues --- 0.61563 0.67547 1.22561 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-7.14499263D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76048900D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37950 0.00000 0.00000 0.00000 0.00000 3.37950 R2 3.19963 0.00000 0.00000 0.00000 0.00000 3.19963 R3 2.54831 0.00000 0.00000 0.00000 0.00000 2.54831 R4 2.58758 -0.00000 0.00000 0.00000 0.00000 2.58758 R5 1.82705 -0.00000 0.00000 -0.00000 -0.00000 1.82705 R6 2.67906 0.00000 0.00000 0.00000 0.00000 2.67906 R7 2.57164 0.00000 0.00000 0.00000 0.00000 2.57164 R8 2.49725 -0.00000 0.00000 -0.00000 -0.00000 2.49725 R9 2.57335 -0.00000 0.00000 -0.00000 -0.00000 2.57335 R10 2.50358 -0.00000 0.00000 -0.00000 -0.00000 2.50358 R11 2.55315 -0.00000 0.00000 -0.00000 -0.00000 2.55315 R12 2.72566 0.00000 0.00000 0.00000 0.00000 2.72566 R13 2.53820 -0.00000 0.00000 -0.00000 -0.00000 2.53820 R14 2.54060 -0.00000 0.00000 -0.00000 -0.00000 2.54060 R15 2.20852 0.00000 0.00000 0.00000 0.00000 2.20852 R16 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R17 2.04141 -0.00000 0.00000 -0.00000 -0.00000 2.04141 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R20 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R21 2.95156 -0.00000 0.00000 -0.00000 -0.00000 2.95156 R22 2.78977 -0.00000 0.00000 -0.00000 -0.00000 2.78977 R23 2.63819 -0.00000 0.00000 -0.00000 -0.00000 2.63819 R24 2.63529 -0.00000 0.00000 -0.00000 -0.00000 2.63529 R25 2.62387 -0.00000 0.00000 -0.00000 -0.00000 2.62387 R26 2.04692 -0.00000 0.00000 -0.00000 -0.00000 2.04692 R27 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R28 2.60134 0.00000 0.00000 0.00000 0.00000 2.60134 R29 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R30 2.58452 0.00000 0.00000 0.00000 0.00000 2.58452 R31 2.61005 -0.00000 0.00000 -0.00000 -0.00000 2.61005 R32 2.05019 -0.00000 0.00000 -0.00000 -0.00000 2.05019 R33 2.64641 0.00000 0.00000 0.00000 0.00000 2.64641 R34 2.04382 0.00000 0.00000 0.00000 0.00000 2.04382 R35 2.76956 -0.00000 0.00000 -0.00000 -0.00000 2.76956 R36 2.65080 -0.00000 0.00000 -0.00000 -0.00000 2.65080 R37 2.65177 -0.00000 0.00000 -0.00000 -0.00000 2.65177 R38 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R39 2.05095 0.00000 0.00000 0.00000 0.00000 2.05095 R40 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R41 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R42 2.65287 0.00000 0.00000 0.00000 0.00000 2.65287 R43 2.69263 0.00000 0.00000 0.00000 0.00000 2.69263 R44 2.61545 0.00000 0.00000 0.00000 0.00000 2.61545 R45 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R46 2.04936 -0.00000 0.00000 -0.00000 -0.00000 2.04936 A1 1.54859 -0.00000 0.00000 -0.00000 -0.00000 1.54859 A2 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A3 1.78245 -0.00000 0.00000 -0.00000 -0.00000 1.78245 A4 1.77449 -0.00000 0.00000 -0.00000 -0.00000 1.77449 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10346 -0.00000 0.00000 -0.00000 -0.00000 2.10346 A7 2.25592 0.00000 0.00000 0.00000 0.00000 2.25592 A8 1.95412 0.00000 0.00000 0.00000 0.00000 1.95412 A9 2.02237 -0.00000 0.00000 0.00000 0.00000 2.02237 A10 2.14662 -0.00000 0.00000 -0.00000 -0.00000 2.14662 A11 2.11415 0.00000 0.00000 -0.00000 -0.00000 2.11415 A12 1.92979 -0.00000 0.00000 -0.00000 -0.00000 1.92979 A13 2.21802 -0.00000 0.00000 0.00000 0.00000 2.21802 A14 2.13537 0.00000 0.00000 -0.00000 -0.00000 2.13537 A15 1.94593 0.00000 0.00000 0.00000 0.00000 1.94593 A16 1.88103 -0.00000 0.00000 -0.00000 -0.00000 1.88103 A17 1.91240 -0.00000 0.00000 -0.00000 -0.00000 1.91240 A18 1.92671 -0.00000 0.00000 0.00000 0.00000 1.92671 A19 1.88534 -0.00000 0.00000 0.00000 0.00000 1.88534 A20 1.91244 0.00000 0.00000 -0.00000 -0.00000 1.91244 A21 1.81953 0.00000 0.00000 -0.00000 -0.00000 1.81953 A22 1.94054 -0.00000 0.00000 -0.00000 -0.00000 1.94054 A23 1.95763 -0.00000 0.00000 -0.00000 -0.00000 1.95763 A24 1.89846 0.00000 0.00000 0.00000 0.00000 1.89846 A25 1.93666 -0.00000 0.00000 -0.00000 -0.00000 1.93666 A26 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.09038 -0.00000 0.00000 -0.00000 -0.00000 2.09038 A28 2.11743 -0.00000 0.00000 0.00000 0.00000 2.11743 A29 2.06881 0.00000 0.00000 0.00000 0.00000 2.06881 A30 2.08043 0.00000 0.00000 0.00000 0.00000 2.08043 A31 2.12401 -0.00000 0.00000 -0.00000 -0.00000 2.12401 A32 2.07710 -0.00000 0.00000 -0.00000 -0.00000 2.07710 A33 2.06828 0.00000 0.00000 0.00000 0.00000 2.06828 A34 2.08723 -0.00000 0.00000 -0.00000 -0.00000 2.08723 A35 2.12687 -0.00000 0.00000 -0.00000 -0.00000 2.12687 A36 2.05387 -0.00000 0.00000 0.00000 0.00000 2.05387 A37 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A38 2.15322 0.00000 0.00000 -0.00000 -0.00000 2.15322 A39 2.11926 -0.00000 0.00000 -0.00000 -0.00000 2.11926 A40 2.06122 -0.00000 0.00000 -0.00000 -0.00000 2.06122 A41 2.10518 -0.00000 0.00000 -0.00000 -0.00000 2.10518 A42 2.11499 0.00000 0.00000 0.00000 0.00000 2.11499 A43 2.23367 -0.00000 0.00000 -0.00000 -0.00000 2.23367 A44 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 A45 2.00599 -0.00000 0.00000 -0.00000 -0.00000 2.00599 A46 1.96624 -0.00000 0.00000 -0.00000 -0.00000 1.96624 A47 2.18543 -0.00000 0.00000 -0.00000 -0.00000 2.18543 A48 2.13011 0.00000 0.00000 0.00000 0.00000 2.13011 A49 1.95131 -0.00000 0.00000 0.00000 0.00000 1.95131 A50 2.09897 -0.00000 0.00000 -0.00000 -0.00000 2.09897 A51 2.23286 0.00000 0.00000 -0.00000 -0.00000 2.23286 A52 2.00433 -0.00000 0.00000 -0.00000 -0.00000 2.00433 A53 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A54 2.18244 -0.00000 0.00000 -0.00000 -0.00000 2.18244 A55 2.12087 -0.00000 0.00000 -0.00000 -0.00000 2.12087 A56 2.08586 -0.00000 0.00000 0.00000 0.00000 2.08586 A57 2.07646 0.00000 0.00000 0.00000 0.00000 2.07646 A58 2.10788 0.00000 0.00000 -0.00000 -0.00000 2.10788 A59 2.10246 0.00000 0.00000 0.00000 0.00000 2.10246 A60 2.07283 -0.00000 0.00000 -0.00000 -0.00000 2.07283 A61 2.09105 -0.00000 0.00000 -0.00000 -0.00000 2.09105 A62 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A63 2.09056 0.00000 0.00000 -0.00000 -0.00000 2.09056 A64 2.09199 -0.00000 0.00000 -0.00000 -0.00000 2.09199 A65 2.09428 0.00000 0.00000 -0.00000 -0.00000 2.09428 A66 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A67 2.09143 -0.00000 0.00000 -0.00000 -0.00000 2.09143 A68 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A69 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A70 2.10756 0.00000 0.00000 0.00000 0.00000 2.10756 A71 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A72 2.10081 -0.00000 0.00000 -0.00000 -0.00000 2.10081 A73 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 A74 3.14170 -0.00000 0.00000 0.00000 0.00000 3.14170 D1 -0.01420 -0.00000 0.00000 -0.00000 -0.00000 -0.01421 D2 3.07111 -0.00000 0.00000 -0.00000 -0.00000 3.07111 D3 0.00503 0.00000 0.00000 0.00000 0.00000 0.00503 D4 3.13694 0.00000 0.00000 0.00000 0.00000 3.13694 D5 -2.98059 -0.00000 0.00000 -0.00000 -0.00000 -2.98059 D6 -0.93792 0.00000 0.00000 -0.00000 -0.00000 -0.93792 D7 1.20585 0.00000 0.00000 -0.00000 -0.00000 1.20584 D8 0.00371 -0.00000 0.00000 -0.00000 -0.00000 0.00371 D9 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D10 -0.01252 0.00000 0.00000 0.00000 0.00000 -0.01251 D11 3.13290 -0.00000 0.00000 -0.00000 -0.00000 3.13290 D12 -0.01378 0.00000 0.00000 0.00000 0.00000 -0.01378 D13 -3.02983 0.00000 0.00000 0.00000 0.00000 -3.02983 D14 0.00625 -0.00000 0.00000 -0.00000 -0.00000 0.00625 D15 -3.12550 -0.00000 0.00000 -0.00000 -0.00000 -3.12550 D16 0.01751 -0.00000 0.00000 -0.00000 -0.00000 0.01751 D17 -3.12769 -0.00000 0.00000 -0.00000 -0.00000 -3.12769 D18 3.01934 -0.00000 0.00000 -0.00000 -0.00000 3.01934 D19 -0.12586 0.00000 0.00000 0.00000 0.00000 -0.12586 D20 1.72076 0.00000 0.00000 0.00000 0.00000 1.72076 D21 -0.39631 0.00000 0.00000 0.00000 0.00000 -0.39631 D22 -2.47621 0.00000 0.00000 0.00000 0.00000 -2.47621 D23 -1.26804 -0.00000 0.00000 -0.00000 -0.00000 -1.26804 D24 2.89807 -0.00000 0.00000 -0.00000 -0.00000 2.89807 D25 0.81817 0.00000 0.00000 0.00000 0.00000 0.81817 D26 0.01964 0.00000 0.00000 0.00000 0.00000 0.01964 D27 -3.06771 0.00000 0.00000 0.00000 0.00000 -3.06771 D28 -0.01613 0.00000 0.00000 -0.00000 -0.00000 -0.01613 D29 3.13191 -0.00000 0.00000 -0.00000 -0.00000 3.13191 D30 1.18839 0.00000 0.00000 0.00000 0.00000 1.18839 D31 -0.88322 -0.00000 0.00000 0.00000 0.00000 -0.88322 D32 -2.98400 -0.00000 0.00000 0.00000 0.00000 -2.98400 D33 -3.00452 0.00000 0.00000 0.00000 0.00000 -3.00452 D34 1.20705 0.00000 0.00000 0.00000 0.00000 1.20705 D35 -0.89373 -0.00000 0.00000 0.00000 0.00000 -0.89373 D36 -0.91379 0.00000 0.00000 0.00000 0.00000 -0.91379 D37 -2.98540 0.00000 0.00000 0.00000 0.00000 -2.98540 D38 1.19701 -0.00000 0.00000 0.00000 0.00000 1.19701 D39 -0.08806 -0.00000 0.00000 -0.00000 -0.00000 -0.08806 D40 -3.10488 -0.00000 0.00000 -0.00000 -0.00000 -3.10488 D41 1.90584 0.00000 0.00000 -0.00000 -0.00000 1.90584 D42 -1.11097 -0.00000 0.00000 -0.00000 -0.00000 -1.11097 D43 -2.25956 0.00000 0.00000 0.00000 0.00000 -2.25956 D44 1.00681 -0.00000 0.00000 -0.00000 -0.00000 1.00681 D45 0.21022 0.00000 0.00000 0.00000 0.00000 0.21022 D46 -2.95413 -0.00000 0.00000 0.00000 0.00000 -2.95413 D47 -1.81699 0.00000 0.00000 0.00000 0.00000 -1.81699 D48 1.30185 0.00000 0.00000 0.00000 0.00000 1.30185 D49 2.37170 -0.00000 0.00000 0.00000 0.00000 2.37170 D50 -0.79265 -0.00000 0.00000 0.00000 0.00000 -0.79265 D51 -3.03783 0.00000 0.00000 -0.00000 -0.00000 -3.03783 D52 0.04157 -0.00000 0.00000 0.00000 0.00000 0.04157 D53 -0.01755 0.00000 0.00000 0.00000 0.00000 -0.01755 D54 3.06185 0.00000 0.00000 0.00000 0.00000 3.06185 D55 -0.00927 -0.00000 0.00000 -0.00000 -0.00000 -0.00927 D56 3.06848 0.00000 0.00000 0.00000 0.00000 3.06848 D57 -3.02759 -0.00000 0.00000 -0.00000 -0.00000 -3.02759 D58 0.05017 -0.00000 0.00000 -0.00000 -0.00000 0.05017 D59 -3.13776 -0.00000 0.00000 -0.00000 -0.00000 -3.13776 D60 -0.03939 -0.00000 0.00000 -0.00000 -0.00000 -0.03939 D61 0.06433 -0.00000 0.00000 -0.00000 -0.00000 0.06433 D62 -3.12049 -0.00000 0.00000 -0.00000 -0.00000 -3.12049 D63 -3.12205 -0.00000 0.00000 -0.00000 -0.00000 -3.12205 D64 0.06308 0.00000 0.00000 0.00000 0.00000 0.06308 D65 0.06323 -0.00000 0.00000 -0.00000 -0.00000 0.06323 D66 -3.03483 0.00000 0.00000 -0.00000 -0.00000 -3.03483 D67 -0.03026 0.00000 0.00000 0.00000 0.00000 -0.03026 D68 3.06569 -0.00000 0.00000 0.00000 0.00000 3.06569 D69 3.05015 0.00000 0.00000 0.00000 0.00000 3.05015 D70 -0.02601 -0.00000 0.00000 0.00000 0.00000 -0.02601 D71 0.03612 -0.00000 0.00000 -0.00000 -0.00000 0.03612 D72 3.11644 -0.00000 0.00000 -0.00000 -0.00000 3.11643 D73 -3.08313 -0.00000 0.00000 -0.00000 -0.00000 -3.08313 D74 -0.00281 -0.00000 0.00000 -0.00000 -0.00000 -0.00281 D75 0.00505 -0.00000 0.00000 -0.00000 -0.00000 0.00505 D76 3.13984 -0.00000 0.00000 -0.00000 -0.00000 3.13984 D77 -3.12595 -0.00000 0.00000 0.00000 0.00000 -3.12595 D78 0.00884 0.00000 0.00000 0.00000 0.00000 0.00884 D79 -3.09427 0.00000 0.00000 0.00000 0.00000 -3.09427 D80 0.04487 0.00000 0.00000 0.00000 0.00000 0.04487 D81 0.05446 0.00000 0.00000 0.00000 0.00000 0.05446 D82 -3.08958 -0.00000 0.00000 0.00000 0.00000 -3.08958 D83 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D84 0.00424 0.00000 0.00000 0.00000 0.00000 0.00424 D85 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D88 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D89 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D90 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D91 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D94 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D95 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D96 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D100 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D101 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D102 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D103 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D104 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D105 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D106 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00041 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-7.377122D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7884 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6932 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3485 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3693 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9668 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4177 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3609 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3215 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3618 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3248 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3511 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4424 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3432 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3444 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1687 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0813 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0803 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5501 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0885 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0932 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5619 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4763 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3961 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3945 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3885 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0832 -DE/DX = 0.0 ! ! R27 R(17,18) 1.397 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3766 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0886 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3677 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3812 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0849 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4004 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0815 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4656 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4027 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4033 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3846 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0853 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4034 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0845 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4038 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4249 -DE/DX = 0.0 ! ! R44 R(29,30) 1.384 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0847 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0845 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.7278 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.4062 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.1269 -DE/DX = 0.0 ! ! A4 A(8,7,11) 101.6708 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7518 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.5196 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.2548 -DE/DX = 0.0 ! ! A8 A(22,9,24) 111.9628 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.8731 -DE/DX = 0.0 ! ! A10 A(6,11,32) 122.9925 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.1319 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.5688 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.0834 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.3474 -DE/DX = 0.0 ! ! A15 A(8,13,14) 111.4933 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.7752 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.5727 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.3926 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.022 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.5749 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.2516 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.185 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.164 -DE/DX = 0.0 ! ! A24 A(13,14,15) 108.7735 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.9626 -DE/DX = 0.0 ! ! A26 A(15,14,21) 109.3784 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.7699 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.3196 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.5339 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.1999 -DE/DX = 0.0 ! ! A31 A(15,16,34) 121.6968 -DE/DX = 0.0 ! ! A32 A(17,16,34) 119.0092 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.5036 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.5896 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.8609 -DE/DX = 0.0 ! ! A36 A(17,18,19) 117.6783 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.9006 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.3707 -DE/DX = 0.0 ! ! A39 A(18,19,20) 121.4244 -DE/DX = 0.0 ! ! A40 A(3,20,15) 118.0994 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.6182 -DE/DX = 0.0 ! ! A42 A(15,20,19) 121.18 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.9801 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0736 -DE/DX = 0.0 ! ! A45 A(22,21,36) 114.9349 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.6575 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.2156 -DE/DX = 0.0 ! ! A48 A(9,22,21) 122.0461 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.8017 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2622 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.9334 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.8397 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.1144 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.0447 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5166 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.5108 -DE/DX = 0.0 ! ! A57 A(26,25,30) 118.9724 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.7728 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.4623 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.7642 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.8086 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.4108 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.7805 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.8621 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9934 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.1444 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.8299 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.739 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4311 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.754 -DE/DX = 0.0 ! ! A71 A(25,30,41) 118.8786 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.3673 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9583 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 180.0062 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.8139 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 175.9617 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.288 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7336 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -170.7752 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -53.7389 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 69.0898 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.2125 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6366 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.7171 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.5018 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.7897 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -173.5962 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.358 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.0777 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 1.0031 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.2035 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 172.9954 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -7.2112 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 98.5922 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -22.707 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -141.8765 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -72.6536 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 166.0473 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 46.8778 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 1.1253 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -175.7669 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.924 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.445 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 68.0899 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -50.6048 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -170.9704 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -172.1465 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 69.1588 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -51.2068 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -52.3562 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -171.0509 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 68.5836 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -5.0457 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -177.8965 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 109.1968 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.654 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -129.4634 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.6857 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 12.0447 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -169.2591 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -104.1057 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 74.5905 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 135.8884 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -45.4154 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -174.0549 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) 2.382 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.0057 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.4312 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) -0.5311 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 175.8112 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.4679 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 2.8744 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.7805 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.2571 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.6859 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -178.7907 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.8803 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 3.6142 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 3.6225 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -173.883 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.7338 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 175.6512 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.7605 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.49 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 2.0694 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) 178.5586 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.6503 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) -0.1612 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2892 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.8994 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.1037 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.5065 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -177.2889 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 2.571 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.1201 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -177.02 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) 179.9549 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.243 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.0943 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.6176 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) -179.9564 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.0521 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.093 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9156 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0391 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9309 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6777 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2141 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0188 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.9457 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8736 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.0532 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0201 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9757 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9469 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0489 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0365 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) -179.9722 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9677 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0236 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.187246 5.354284 7.778000 2 9 0 0.038903 7.363994 1.078412 3 9 0 2.836551 10.169292 4.825004 4 8 0 2.574463 5.935246 5.054796 5 1 0 1.623973 5.758224 5.054699 6 7 0 4.935242 6.175028 1.639255 7 7 0 4.790698 8.218634 2.630913 8 7 0 4.642706 7.222812 3.547880 9 7 0 1.779344 7.734080 8.789483 10 7 0 0.066370 9.104822 16.075209 11 6 0 4.966384 7.529657 1.513043 12 6 0 4.719403 6.021727 2.933953 13 6 0 4.286750 7.529723 4.911515 14 6 0 2.768985 7.335608 5.159762 15 6 0 1.976632 8.100135 4.051969 16 6 0 1.294232 7.382819 3.067692 17 6 0 0.698257 8.070471 2.018953 18 6 0 0.721751 9.465288 1.943835 19 6 0 1.426030 10.145963 2.911110 20 6 0 2.052713 9.487498 3.932979 21 6 0 2.380224 7.854018 6.486233 22 6 0 2.095776 7.134166 7.630154 23 6 0 1.812706 5.509360 9.421926 24 6 0 1.631156 6.848305 9.789944 25 6 0 1.296357 7.312244 11.139247 26 6 0 1.189977 6.419749 12.216195 27 6 0 0.873703 6.875026 13.484952 28 6 0 0.656995 8.244695 13.700763 29 6 0 0.762250 9.146290 12.629868 30 6 0 1.078930 8.679909 11.365842 31 6 0 0.332437 8.717669 15.005079 32 1 0 5.132576 8.029335 0.568672 33 1 0 4.615693 5.090303 3.471231 34 1 0 1.265426 6.300022 3.069540 35 1 0 0.154839 9.959383 1.156771 36 1 0 2.325139 8.931705 6.598457 37 1 0 1.731108 4.630931 10.047580 38 1 0 1.359286 5.357800 12.069530 39 1 0 0.794070 6.179963 14.313585 40 1 0 0.594738 10.204535 12.799004 41 1 0 1.162923 9.368723 10.532438 42 1 0 4.573938 8.561560 5.105741 43 1 0 4.828118 6.865002 5.589789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317021 0.000000 3 F 5.685603 5.452842 0.000000 4 O 2.811280 4.927678 4.248369 0.000000 5 H 2.810127 4.571849 4.580461 0.966834 0.000000 6 N 6.775640 5.069745 5.523373 4.158929 4.775300 7 N 6.440106 5.071511 3.526725 4.000096 4.685777 8 N 5.235895 5.226203 3.684424 2.864655 3.678080 9 N 2.617807 7.913704 4.771271 4.220890 4.228091 10 N 9.349242 15.097521 11.635038 11.738239 11.622283 11 C 7.190656 4.949385 4.740564 4.561517 5.181989 12 C 5.506550 5.210737 4.931885 3.017651 3.761473 13 C 4.166195 5.724015 3.012953 2.344102 3.201420 14 C 3.334552 4.910353 2.854189 1.417699 1.951980 15 C 4.633289 3.624740 2.370328 2.459636 2.571844 16 C 5.205711 2.352326 3.637488 2.771830 2.587709 17 C 6.539219 1.348508 4.105030 4.158808 3.926728 18 C 7.285981 2.372904 3.642683 5.056859 4.922784 19 C 6.872137 3.608636 2.377626 4.862554 4.887372 20 C 5.646746 4.088184 1.369290 3.761541 3.917851 21 C 2.820386 5.913242 2.885898 2.401756 2.648312 22 C 1.788353 6.870871 4.198761 2.880802 2.957834 23 C 1.693169 8.729276 6.625323 4.453479 4.378381 24 C 2.566955 8.870851 6.093649 4.913770 4.859102 25 C 3.990648 10.139244 7.099618 6.367906 6.288404 26 C 4.671974 11.236849 8.449851 7.310074 7.205067 27 C 6.050401 12.444204 9.470990 8.651202 8.536937 28 C 6.765742 12.668126 9.339894 9.152212 9.048314 29 C 6.320644 11.710506 8.140341 8.424764 8.342945 30 C 5.016050 10.423267 6.934699 7.042663 6.975947 31 C 8.184335 13.995379 10.583559 10.572450 10.461187 32 H 8.234396 5.162172 5.288432 5.572653 6.131287 33 H 4.951293 5.642895 5.549250 2.718129 3.450200 34 H 4.890170 2.569238 4.530049 2.405801 2.088769 35 H 8.317349 2.599158 4.548800 6.102693 5.916243 36 H 3.769387 6.177012 2.222228 3.379914 3.598027 37 H 2.425344 9.527810 7.692252 5.228803 5.119680 38 H 4.370670 11.250462 8.821333 7.142590 7.031233 39 H 6.733243 13.309471 10.493791 9.431589 9.305567 40 H 7.160412 12.072692 8.283214 9.061948 8.989063 41 H 4.975127 9.729386 6.001394 6.617082 6.576768 42 H 4.808730 6.182239 2.383721 3.301215 4.069839 43 H 3.747632 6.598340 3.933136 2.495922 3.431883 6 7 8 9 10 6 N 0.000000 7 N 2.276094 0.000000 8 N 2.196879 1.361760 0.000000 9 N 7.969699 6.872483 5.994551 0.000000 10 N 15.514071 14.277734 13.469179 7.608878 0.000000 11 C 1.360852 1.324835 2.083142 7.946419 15.444998 12 C 1.321488 2.218855 1.351071 6.772247 14.277563 13 C 3.600476 2.435100 1.442359 4.622497 12.038297 14 C 4.293435 3.355911 2.474211 3.783258 11.383375 15 C 4.275582 3.154744 2.851623 4.755728 12.215433 16 C 4.093428 3.621414 3.386512 5.753052 13.178332 17 C 4.657136 4.140594 4.314490 6.864545 14.108419 18 C 5.354632 4.310749 4.793282 7.139921 14.151155 19 C 5.449817 3.887685 4.392868 6.363747 13.275020 20 C 4.954049 3.286632 3.461960 5.170574 12.309580 21 C 5.730648 4.561450 3.761804 2.383359 9.943183 22 C 6.698760 5.781962 4.812449 1.343157 8.906230 23 C 8.412093 7.894711 6.741605 2.313110 7.761650 24 C 8.820659 7.944321 6.940681 1.344426 6.858934 25 C 10.236435 9.242495 8.296680 2.435696 5.393507 26 C 11.223126 10.396096 9.365145 3.717146 4.833642 27 C 12.542194 11.617155 10.633519 4.858558 3.511867 28 C 12.964062 11.816503 10.954961 5.063701 2.593579 29 C 12.125834 10.819798 10.061819 4.216322 3.515159 30 C 10.758814 9.502051 8.714595 2.832455 4.835697 31 C 14.363011 13.162261 12.332089 6.457137 1.168699 32 H 2.150242 2.098941 3.125081 8.883303 16.348572 33 H 2.152877 3.243951 2.134058 6.581659 13.988316 34 H 3.940672 4.037451 3.533606 5.919322 13.358595 35 H 6.116076 5.166671 5.774701 8.114757 14.943155 36 H 6.245445 4.725341 4.194931 2.555933 9.743759 37 H 9.129658 8.788610 7.579007 3.348832 7.688912 38 H 11.056490 10.442531 9.320817 4.072084 5.635359 39 H 13.333716 12.514554 11.480416 5.822522 3.491084 40 H 12.633958 11.177654 10.529008 4.856202 3.496007 41 H 10.174418 8.770265 8.093075 2.467777 5.656358 42 H 4.224050 2.507859 2.055214 4.697279 11.871922 43 H 4.011765 3.254023 2.081297 4.504260 11.731797 11 12 13 14 15 11 C 0.000000 12 C 2.086585 0.000000 13 C 3.465763 2.524280 0.000000 14 C 4.262015 3.237999 1.550135 0.000000 15 C 3.963610 3.618360 2.529987 1.561899 0.000000 16 C 3.990388 3.688123 3.518015 2.560055 1.396070 17 C 4.331897 4.604801 4.640755 3.833095 2.401724 18 C 4.684993 5.368395 5.026208 4.366794 2.807597 19 C 4.618848 5.277892 4.362345 3.841622 2.406270 20 C 4.263649 4.485627 3.127513 2.578502 1.394533 21 C 5.614806 4.631171 2.493942 1.476283 2.479738 22 C 6.768740 5.493199 3.513947 2.568390 3.708193 23 C 8.750869 7.127776 5.526894 4.734521 5.964513 24 C 8.949585 7.564728 5.596032 4.792777 5.883094 25 C 10.304376 8.983848 6.911902 6.158200 7.163313 26 C 11.403973 9.938576 8.011266 7.288711 8.372401 27 C 12.669064 11.262375 9.251018 8.550615 9.575934 28 C 12.946915 11.720449 9.536098 8.845091 9.739690 29 C 11.994667 10.928527 8.637613 7.944057 8.726369 30 C 10.654249 9.561157 7.298724 6.571062 7.391532 31 C 14.315022 13.123477 10.905404 10.236070 11.093031 32 H 1.081266 3.129817 4.452564 5.210176 4.700889 33 H 3.147687 1.080266 2.851911 3.361973 4.044872 34 H 4.199021 3.467822 3.746123 2.775276 2.170573 35 H 5.401987 6.284803 6.088846 5.453612 3.893315 36 H 5.899436 5.256335 2.942659 2.194167 2.701401 37 H 9.576426 7.840147 6.427555 5.681833 6.931306 38 H 11.365189 9.756534 8.032712 7.324197 8.496046 39 H 13.530845 12.038659 10.120256 9.435480 10.506488 40 H 12.395126 11.481636 9.110326 8.444886 9.102128 41 H 9.959817 9.032602 6.688421 5.964783 6.653413 42 H 3.758499 3.344932 1.088526 2.182598 2.840659 43 H 4.132885 2.788619 1.093155 2.155556 3.467191 16 17 18 19 20 16 C 0.000000 17 C 1.388490 0.000000 18 C 2.434639 1.397035 0.000000 19 C 2.770713 2.373450 1.376572 0.000000 20 C 2.398684 2.739710 2.393459 1.367671 0.000000 21 C 3.617710 4.778332 5.097068 4.352586 3.048709 22 C 4.639004 5.857927 6.297325 5.638161 4.382822 23 C 6.644919 7.912351 8.530029 8.002395 6.783194 24 C 6.751881 7.921635 8.320880 7.631185 6.437942 25 C 8.071864 9.171281 9.461574 8.703391 7.565322 26 C 9.199645 10.341684 10.724548 10.026215 8.875081 27 C 10.438103 11.529484 11.829198 11.081977 9.972726 28 C 10.686959 11.683182 11.820296 10.982843 9.944958 29 C 9.737969 10.665505 10.690870 9.792559 8.798727 30 C 8.401672 9.374469 9.461428 8.587915 7.539755 31 C 12.050231 13.007389 13.088415 12.227021 11.231357 32 H 4.625578 4.665640 4.838225 4.868842 4.788566 33 H 4.055932 5.131942 6.052786 6.003948 5.110519 34 H 1.083182 2.135394 3.403190 3.852552 3.394901 35 H 3.404191 2.146310 1.088572 2.174499 3.395870 36 H 3.991004 4.935618 4.951875 3.984890 2.736402 37 H 7.515489 8.795230 9.490021 9.024293 7.815243 38 H 9.227026 10.431186 10.945666 10.334777 9.150886 39 H 11.321092 12.439501 12.798801 12.089044 10.967268 40 H 10.156269 10.989742 10.881053 9.922949 9.013669 41 H 7.725508 8.624430 8.600468 7.665374 6.660232 42 H 4.037269 4.978989 5.064950 4.151634 2.930752 43 H 4.372352 5.591044 6.075913 5.432700 4.162376 21 22 23 24 25 21 C 0.000000 22 C 1.381178 0.000000 23 C 3.799709 2.435276 0.000000 24 C 3.533705 2.227618 1.400419 0.000000 25 C 4.808204 3.603404 2.542873 1.465588 0.000000 26 C 6.025469 4.728915 3.004088 2.502997 1.402740 27 C 7.225655 5.986591 4.388046 3.771940 2.423247 28 C 7.427758 6.336849 5.208279 4.265372 2.799930 29 C 6.483213 5.551943 4.962017 3.755116 2.423003 30 C 5.117230 4.168772 3.790728 2.478544 1.403256 31 C 8.803980 7.746377 6.607272 5.690239 4.224809 32 H 6.528684 7.738734 9.785291 9.934115 11.268002 33 H 4.661082 5.274846 6.591139 7.205843 8.646010 34 H 3.915542 4.710040 6.424754 6.752644 8.133002 35 H 6.147200 7.324874 9.532261 9.294622 10.390392 36 H 1.084913 2.085222 4.466208 3.873985 4.929485 37 H 4.846941 3.499017 1.081545 2.234528 2.927488 38 H 6.200534 4.837970 2.690422 2.737157 2.165465 39 H 8.160012 6.875551 5.041395 4.648733 3.407459 40 H 6.968785 6.196554 5.910395 4.625244 3.407698 41 H 4.488644 3.779776 4.068186 2.668903 2.148285 42 H 2.686774 3.814630 5.964040 5.791111 6.979006 43 H 2.788181 3.420706 5.061200 5.278461 6.593167 26 27 28 29 30 26 C 0.000000 27 C 1.384576 0.000000 28 C 2.412144 1.403399 0.000000 29 C 2.790717 2.429451 1.403840 0.000000 30 C 2.417385 2.791119 2.412322 1.384037 0.000000 31 C 3.713984 2.449304 1.424880 2.451547 3.715201 32 H 12.401599 13.649202 13.875483 12.877104 11.551372 33 H 9.485640 10.838004 11.413361 10.732227 9.365834 34 H 9.147749 10.438624 10.824732 9.987707 8.632917 35 H 11.658103 12.728474 12.670598 11.517900 10.330350 36 H 6.257595 7.332149 7.327854 6.234308 4.934005 37 H 2.862794 4.193642 5.249643 5.291065 4.307827 38 H 1.085317 2.131005 3.389439 3.875963 3.407372 39 H 2.147856 1.084476 2.158115 3.411014 3.875573 40 H 3.875381 3.410862 2.158245 1.084689 2.147761 41 H 3.395912 3.875502 3.399660 2.146912 1.084473 42 H 8.160705 9.313824 9.450780 8.454783 7.170631 43 H 7.572554 8.830124 9.224409 8.443830 7.121312 31 32 33 34 35 31 C 0.000000 32 H 15.229084 0.000000 33 H 12.827070 4.162923 0.000000 34 H 12.213622 4.919321 3.584560 0.000000 35 H 13.905000 5.371109 6.997420 4.275864 0.000000 36 H 8.642220 6.712249 5.457339 4.527913 5.947963 37 H 6.575295 10.628680 7.195848 7.189976 10.484441 38 H 4.578273 12.395344 9.198179 9.049663 11.904351 39 H 2.670434 14.531534 11.547676 11.254561 13.703809 40 H 2.673264 13.225146 11.372370 10.505118 11.653119 41 H 4.595443 10.808734 8.949142 8.069837 9.448187 42 H 10.770868 4.602210 3.837055 4.495211 6.089065 43 H 10.596754 5.163331 2.771817 4.400413 7.146074 36 37 38 39 40 36 H 0.000000 37 H 5.544906 0.000000 38 H 6.605930 2.180567 0.000000 39 H 8.333035 4.634258 2.455851 0.000000 40 H 6.562101 6.318761 4.960595 4.304750 0.000000 41 H 4.125280 4.796311 4.299850 4.959972 2.481680 42 H 2.724391 6.924832 8.312185 10.234442 8.815877 43 H 3.399055 5.869791 7.502766 9.635738 9.002597 41 42 43 41 H 0.000000 42 H 6.460307 0.000000 43 H 6.643195 1.782475 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): 0.3453460 0.0570128 0.0542849 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.60757 -24.53053 -24.52867 -19.03048 -14.28501 Alpha occ. eigenvalues -- -14.22010 -14.21876 -14.20115 -14.18780 -10.17679 Alpha occ. eigenvalues -- -10.15972 -10.15351 -10.14703 -10.14068 -10.13308 Alpha occ. eigenvalues -- -10.13065 -10.12972 -10.12303 -10.11700 -10.11602 Alpha occ. eigenvalues -- -10.11041 -10.11034 -10.10123 -10.10112 -10.09997 Alpha occ. eigenvalues -- -10.09745 -10.09184 -10.08079 -10.07670 -10.06108 Alpha occ. eigenvalues -- -7.96067 -5.87204 -5.86792 -5.86439 -1.20347 Alpha occ. eigenvalues -- -1.19673 -1.05193 -1.04204 -0.96004 -0.87987 Alpha occ. eigenvalues -- -0.87746 -0.85277 -0.83948 -0.81692 -0.80076 Alpha occ. eigenvalues -- -0.79900 -0.77530 -0.74416 -0.74209 -0.71802 Alpha occ. eigenvalues -- -0.71112 -0.68593 -0.64032 -0.62803 -0.60283 Alpha occ. eigenvalues -- -0.59721 -0.58382 -0.57864 -0.56839 -0.55902 Alpha occ. eigenvalues -- -0.54612 -0.53507 -0.51631 -0.51083 -0.50098 Alpha occ. eigenvalues -- -0.49294 -0.48034 -0.46911 -0.46361 -0.45994 Alpha occ. eigenvalues -- -0.44697 -0.43525 -0.42820 -0.42624 -0.42110 Alpha occ. eigenvalues -- -0.41843 -0.41115 -0.40833 -0.40276 -0.39828 Alpha occ. eigenvalues -- -0.39240 -0.39163 -0.38773 -0.38355 -0.38096 Alpha occ. eigenvalues -- -0.37278 -0.35702 -0.35379 -0.34195 -0.33953 Alpha occ. eigenvalues -- -0.33712 -0.33418 -0.32753 -0.31996 -0.31243 Alpha occ. eigenvalues -- -0.30407 -0.30086 -0.29549 -0.28622 -0.27602 Alpha occ. eigenvalues -- -0.27205 -0.26174 -0.25116 -0.24893 -0.24171 Alpha occ. eigenvalues -- -0.23952 -0.21548 -0.18030 Alpha virt. eigenvalues -- -0.16985 -0.09957 -0.05488 -0.04360 -0.03140 Alpha virt. eigenvalues -- -0.02489 -0.01736 -0.01594 -0.00196 0.00399 Alpha virt. eigenvalues -- 0.01961 0.04467 0.06655 0.06836 0.08155 Alpha virt. eigenvalues -- 0.08544 0.10041 0.10207 0.10733 0.11705 Alpha virt. eigenvalues -- 0.12812 0.13006 0.13084 0.13374 0.13980 Alpha virt. eigenvalues -- 0.14768 0.15240 0.15660 0.16391 0.16610 Alpha virt. eigenvalues -- 0.17609 0.18022 0.18967 0.19548 0.20129 Alpha virt. eigenvalues -- 0.21235 0.21470 0.22954 0.23490 0.23872 Alpha virt. eigenvalues -- 0.24980 0.27030 0.27430 0.27998 0.28420 Alpha virt. eigenvalues -- 0.30649 0.30925 0.32141 0.33412 0.34089 Alpha virt. eigenvalues -- 0.34892 0.36072 0.36719 0.37791 0.38567 Alpha virt. eigenvalues -- 0.38860 0.40042 0.42522 0.43858 0.44875 Alpha virt. eigenvalues -- 0.45865 0.47052 0.47689 0.48281 0.48687 Alpha virt. eigenvalues -- 0.49127 0.50156 0.50804 0.51645 0.51934 Alpha virt. eigenvalues -- 0.52447 0.52981 0.53024 0.53456 0.54217 Alpha virt. eigenvalues -- 0.54492 0.54873 0.55426 0.56245 0.56325 Alpha virt. eigenvalues -- 0.57047 0.57565 0.57806 0.58352 0.58704 Alpha virt. eigenvalues -- 0.59282 0.59628 0.60077 0.60492 0.60926 Alpha virt. eigenvalues -- 0.62074 0.62552 0.63029 0.64088 0.64349 Alpha virt. eigenvalues -- 0.64581 0.64733 0.65241 0.65501 0.65882 Alpha virt. eigenvalues -- 0.68839 0.69118 0.69327 0.69708 0.70715 Alpha virt. eigenvalues -- 0.70945 0.71110 0.72118 0.73163 0.74072 Alpha virt. eigenvalues -- 0.74444 0.74994 0.75330 0.75837 0.76282 Alpha virt. eigenvalues -- 0.76714 0.77145 0.77584 0.77932 0.79065 Alpha virt. eigenvalues -- 0.79753 0.80464 0.81052 0.81414 0.82292 Alpha virt. eigenvalues -- 0.82668 0.82809 0.83616 0.83961 0.84477 Alpha virt. eigenvalues -- 0.84870 0.85628 0.86273 0.86451 0.86862 Alpha virt. eigenvalues -- 0.87425 0.88505 0.88966 0.89544 0.90801 Alpha virt. eigenvalues -- 0.91176 0.91665 0.92469 0.93720 0.95055 Alpha virt. eigenvalues -- 0.96656 0.96984 0.98169 0.98918 1.00289 Alpha virt. eigenvalues -- 1.00860 1.01857 1.03223 1.04291 1.05637 Alpha virt. eigenvalues -- 1.06708 1.08389 1.09611 1.10073 1.12010 Alpha virt. eigenvalues -- 1.12773 1.14162 1.14974 1.15917 1.16799 Alpha virt. eigenvalues -- 1.18208 1.19203 1.19583 1.20461 1.21181 Alpha virt. eigenvalues -- 1.21531 1.22700 1.23175 1.23976 1.25608 Alpha virt. eigenvalues -- 1.26746 1.27122 1.27653 1.28164 1.29596 Alpha virt. eigenvalues -- 1.30054 1.31662 1.32317 1.32831 1.33019 Alpha virt. eigenvalues -- 1.33109 1.33478 1.35258 1.35566 1.36015 Alpha virt. eigenvalues -- 1.36452 1.37517 1.38963 1.39602 1.39856 Alpha virt. eigenvalues -- 1.40837 1.43055 1.43857 1.44560 1.45139 Alpha virt. eigenvalues -- 1.46641 1.46947 1.47510 1.48795 1.49487 Alpha virt. eigenvalues -- 1.50277 1.51507 1.53040 1.53626 1.55506 Alpha virt. eigenvalues -- 1.56425 1.58049 1.60667 1.61285 1.63272 Alpha virt. eigenvalues -- 1.65674 1.66851 1.67909 1.67979 1.71003 Alpha virt. eigenvalues -- 1.71343 1.72251 1.73918 1.74467 1.74714 Alpha virt. eigenvalues -- 1.75330 1.76718 1.77371 1.78087 1.78957 Alpha virt. eigenvalues -- 1.79356 1.80767 1.81427 1.82222 1.82955 Alpha virt. eigenvalues -- 1.83510 1.85246 1.85427 1.85779 1.86643 Alpha virt. eigenvalues -- 1.87432 1.87772 1.89108 1.90199 1.90491 Alpha virt. eigenvalues -- 1.91050 1.91111 1.91872 1.93058 1.93605 Alpha virt. eigenvalues -- 1.94803 1.95847 1.95975 1.96441 1.96946 Alpha virt. eigenvalues -- 1.99182 1.99291 2.00548 2.00983 2.01567 Alpha virt. eigenvalues -- 2.02792 2.04216 2.04856 2.04958 2.06369 Alpha virt. eigenvalues -- 2.07040 2.07214 2.08807 2.09868 2.10479 Alpha virt. eigenvalues -- 2.11572 2.13157 2.13712 2.15239 2.16130 Alpha virt. eigenvalues -- 2.17655 2.19569 2.21843 2.22859 2.23467 Alpha virt. eigenvalues -- 2.24125 2.25433 2.25643 2.27427 2.28141 Alpha virt. eigenvalues -- 2.28645 2.29939 2.30577 2.31135 2.31767 Alpha virt. eigenvalues -- 2.32325 2.33080 2.35130 2.36535 2.37420 Alpha virt. eigenvalues -- 2.38086 2.38920 2.40044 2.40176 2.40582 Alpha virt. eigenvalues -- 2.41385 2.44252 2.44994 2.45635 2.46559 Alpha virt. eigenvalues -- 2.47568 2.48166 2.48808 2.49229 2.51106 Alpha virt. eigenvalues -- 2.51843 2.53093 2.53774 2.54099 2.55078 Alpha virt. eigenvalues -- 2.56282 2.57398 2.57735 2.60954 2.61464 Alpha virt. eigenvalues -- 2.61600 2.62847 2.63193 2.64206 2.64727 Alpha virt. eigenvalues -- 2.65329 2.65755 2.65998 2.67778 2.68159 Alpha virt. eigenvalues -- 2.69321 2.69443 2.71431 2.72673 2.73327 Alpha virt. eigenvalues -- 2.74112 2.77037 2.78632 2.80341 2.81090 Alpha virt. eigenvalues -- 2.83010 2.83477 2.85059 2.85575 2.86600 Alpha virt. eigenvalues -- 2.87931 2.90979 2.92456 2.93701 2.96617 Alpha virt. eigenvalues -- 2.97906 2.99634 3.01377 3.02620 3.07304 Alpha virt. eigenvalues -- 3.10350 3.10420 3.11282 3.12395 3.16976 Alpha virt. eigenvalues -- 3.18851 3.21071 3.22128 3.24139 3.26546 Alpha virt. eigenvalues -- 3.30278 3.30426 3.35338 3.37941 3.40087 Alpha virt. eigenvalues -- 3.44894 3.45076 3.45852 3.47605 3.48650 Alpha virt. eigenvalues -- 3.49292 3.53831 3.54989 3.57153 3.70830 Alpha virt. eigenvalues -- 3.85430 3.89485 4.01164 4.11714 4.12945 Alpha virt. eigenvalues -- 4.13655 4.17038 4.18565 4.20138 4.22118 Alpha virt. eigenvalues -- 4.23066 4.25754 4.26533 4.29949 4.32620 Alpha virt. eigenvalues -- 4.36472 4.39809 4.41980 4.46291 4.49685 Alpha virt. eigenvalues -- 4.50419 4.51017 4.55463 4.61096 4.70996 Alpha virt. eigenvalues -- 4.73556 4.78660 4.87347 4.99269 5.26605 Alpha virt. eigenvalues -- 5.55703 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.308880 -0.000000 -0.000004 0.018501 -0.003559 0.000000 2 F -0.000000 9.152418 0.000000 0.000000 0.000001 0.000000 3 F -0.000004 0.000000 9.181723 0.000010 0.000002 -0.000000 4 O 0.018501 0.000000 0.000010 8.254964 0.286016 -0.000065 5 H -0.003559 0.000001 0.000002 0.286016 0.375650 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000065 0.000004 6.786095 7 N 0.000000 0.000000 -0.000063 0.000113 -0.000001 -0.067935 8 N -0.000036 -0.000000 -0.000418 -0.000616 -0.000196 -0.082633 9 N -0.069348 -0.000000 -0.000005 0.000213 -0.000002 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000004 0.000011 0.000001 0.000002 0.442198 12 C 0.000008 -0.000000 -0.000011 0.003039 -0.000260 0.501392 13 C -0.000325 0.000000 -0.001375 -0.068540 0.008064 0.005602 14 C -0.001195 -0.000022 -0.002526 0.183671 -0.017900 -0.000034 15 C 0.000640 0.003865 -0.055200 -0.036486 -0.004976 -0.000076 16 C 0.000008 -0.035997 0.002255 -0.002091 0.001935 -0.000364 17 C -0.000004 0.247240 0.000077 0.000918 0.000027 -0.000041 18 C 0.000000 -0.038963 0.002082 -0.000005 -0.000025 -0.000001 19 C -0.000001 0.003925 -0.036674 -0.000096 0.000020 0.000004 20 C -0.000043 0.000052 0.226138 0.002157 0.000254 0.000021 21 C -0.071903 0.000000 -0.001209 -0.050956 -0.004373 -0.000001 22 C 0.244124 0.000000 0.000794 -0.006928 0.001265 0.000000 23 C 0.296157 0.000000 0.000000 0.000570 -0.000118 0.000000 24 C -0.075789 0.000000 -0.000000 0.000022 -0.000000 -0.000000 25 C 0.001552 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000137 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 0.000111 -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 -0.039770 33 H 0.000031 0.000000 0.000000 0.003028 -0.000112 -0.027677 34 H -0.000006 -0.001084 -0.000017 0.008669 -0.001438 0.000050 35 H -0.000000 -0.000149 -0.000012 -0.000000 0.000000 0.000000 36 H 0.004070 -0.000000 0.014806 0.002611 0.000014 -0.000000 37 H -0.028709 0.000000 0.000000 -0.000000 -0.000000 0.000000 38 H 0.000016 0.000000 0.000000 -0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 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-0.008288 -0.000144 -0.000130 -0.008832 0.000000 25 C -0.003396 -0.035306 0.001455 0.001532 -0.035564 0.000000 26 C 0.001523 0.371153 -0.024901 0.000435 0.003547 0.000000 27 C 0.000081 -0.026479 0.375986 0.003288 0.000475 -0.000000 28 C -0.000000 0.002401 -0.035136 -0.035924 0.002433 0.000000 29 C 0.000000 0.000542 0.003196 0.376455 -0.030188 0.000000 30 C -0.000173 0.003742 0.000496 -0.024621 0.376015 0.000000 31 C 0.000000 -0.000173 -0.003434 -0.003623 -0.000148 0.000000 32 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000020 33 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000101 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 0.000059 -0.000022 37 H 0.446383 0.000649 0.000001 0.000000 -0.000005 0.000000 38 H 0.000649 0.534640 -0.003732 0.000017 -0.000141 0.000000 39 H 0.000001 -0.003732 0.497706 -0.000134 0.000016 0.000000 40 H 0.000000 0.000017 -0.000134 0.497295 -0.003432 0.000000 41 H -0.000005 -0.000141 0.000016 -0.003432 0.502612 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.490824 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018657 43 1 S 0.000684 2 F -0.000000 3 F 0.000137 4 O -0.001588 5 H -0.000200 6 N 0.000078 7 N 0.002535 8 N -0.036135 9 N -0.000021 10 N 0.000000 11 C -0.000250 12 C -0.001393 13 C 0.389788 14 C -0.039912 15 C 0.005420 16 C 0.000025 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000029 21 C -0.002669 22 C 0.001094 23 C -0.000004 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C 0.000000 32 H 0.000006 33 H 0.000545 34 H -0.000010 35 H -0.000000 36 H 0.000121 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018657 43 H 0.515794 Mulliken charges: 1 1 S 0.375933 2 F -0.331282 3 F -0.340158 4 O -0.599839 5 H 0.360092 6 N -0.516674 7 N -0.296738 8 N -0.273820 9 N -0.512164 10 N -0.514299 11 C 0.192396 12 C 0.263301 13 C -0.081867 14 C 0.235393 15 C -0.014590 16 C -0.245840 17 C 0.416935 18 C -0.243387 19 C -0.164785 20 C 0.361615 21 C -0.128562 22 C 0.075813 23 C -0.383876 24 C 0.318700 25 C 0.064892 26 C -0.158018 27 C -0.136537 28 C 0.065618 29 C -0.130886 30 C -0.145716 31 C 0.275138 32 H 0.171711 33 H 0.194561 34 H 0.158119 35 H 0.167954 36 H 0.206523 37 H 0.223055 38 H 0.157328 39 H 0.187905 40 H 0.188151 41 H 0.179597 42 H 0.193719 43 H 0.184588 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.375933 2 F -0.331282 3 F -0.340158 4 O -0.239747 6 N -0.516674 7 N -0.296738 8 N -0.273820 9 N -0.512164 10 N -0.514299 11 C 0.364107 12 C 0.457862 13 C 0.296441 14 C 0.235393 15 C -0.014590 16 C -0.087721 17 C 0.416935 18 C -0.075432 19 C -0.164785 20 C 0.361615 21 C 0.077961 22 C 0.075813 23 C -0.160821 24 C 0.318700 25 C 0.064892 26 C -0.000689 27 C 0.051368 28 C 0.065618 29 C 0.057265 30 C 0.033881 31 C 0.275138 Electronic spatial extent (au): = 102077.4490 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1530 Y= -7.6715 Z= 4.2982 Tot= 8.7949 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.7449 YY= -289.0166 ZZ= -205.9229 XY= -11.4419 XZ= 31.3063 YZ= -41.9526 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 43.1499 YY= -63.1218 ZZ= 19.9719 XY= -11.4419 XZ= 31.3063 YZ= -41.9526 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1150.3363 YYY= -5318.4042 ZZZ= -5427.8425 XYY= -545.9004 XXY= -1399.9438 XXZ= -1161.6263 XZZ= -6.7249 YZZ= -2410.2073 YYZ= -2011.4157 XYZ= 145.2864 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7390.5906 YYYY= -77062.5106 ZZZZ= -114526.6524 XXXY= -8414.9628 XXXZ= -5604.8375 YYYX= -10336.0730 YYYZ= -37093.3784 ZZZX= -1889.7165 ZZZY= -52946.0317 XXYY= -12348.6238 XXZZ= -12511.3103 YYZZ= -36013.6048 XXYZ= -9053.0713 YYXZ= -1377.1711 ZZXY= -613.4373 N-N= 2.809602913674D+03 E-N=-9.726980222219D+03 KE= 1.743370054620D+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=chloroform)\\gaussian input\\0,1\S,2.187246 4375,5.3542837334,7.7780001305\F,0.0389034488,7.3639940909,1.07841208\ F,2.8365512592,10.1692916437,4.8250043349\O,2.5744633099,5.9352457153, 5.0547956338\H,1.6239734463,5.7582244208,5.0546994786\N,4.9352421813,6 .1750283036,1.6392546025\N,4.790697935,8.2186343514,2.6309130156\N,4.6 427060989,7.2228123155,3.547879936\N,1.7793440462,7.734080401,8.789482 6934\N,0.066370263,9.104822026,16.0752089933\C,4.9663839424,7.52965702 49,1.5130433036\C,4.7194026878,6.0217274207,2.9339530197\C,4.286750145 8,7.5297226988,4.9115154979\C,2.7689846748,7.3356076244,5.1597618751\C ,1.9766319914,8.1001348468,4.0519691532\C,1.2942317988,7.3828194158,3. 0676922807\C,0.6982571361,8.0704714484,2.0189528553\C,0.7217507118,9.4 652877613,1.9438347479\C,1.4260299574,10.1459630251,2.9111100369\C,2.0 527129995,9.4874977496,3.9329789007\C,2.3802237208,7.854018321,6.48623 30625\C,2.0957764694,7.1341663799,7.6301539531\C,1.8127062896,5.509359 8889,9.42192568\C,1.6311559563,6.8483052,9.7899442706\C,1.2963570358,7 .3122441796,11.1392470831\C,1.189976913,6.4197493215,12.2161949799\C,0 .8737025041,6.8750257073,13.4849515545\C,0.6569954395,8.2446948719,13. 7007628727\C,0.7622504761,9.1462899114,12.6298680105\C,1.0789297944,8. 6799087361,11.3658419898\C,0.3324369196,8.717668539,15.0050788173\H,5. 1325762397,8.0293345436,0.568671623\H,4.6156933158,5.0903026009,3.4712 308659\H,1.2654256094,6.3000216425,3.0695403552\H,0.1548390862,9.95938 26268,1.1567709181\H,2.3251391841,8.9317050044,6.5984566463\H,1.731107 6529,4.6309305437,10.0475797744\H,1.3592855695,5.3577998859,12.0695297 734\H,0.7940696972,6.1799626203,14.3135852474\H,0.5947381746,10.204535 099,12.7990035751\H,1.1629233884,9.3687228886,10.5324376107\H,4.573937 9687,8.5615599782,5.1057408829\H,4.8281181229,6.865002492,5.589788884\ \Version=ES64L-G16RevA.03\HF=-1754.6112175\RMSD=7.661e-09\RMSF=1.221e- 06\Dipole=-0.06019,-3.0181926,1.6910523\Quadrupole=32.0808777,-46.9295 045,14.8486268,-8.5067373,23.275479,-31.1907337\PG=C01 [X(C21H13F2N5O1 S1)]\\@ WHEN IT COMES TO CASH FLOW, IT SEEMS LIKE THE TIDE IS ALWAYS GOING OUT. Job cpu time: 0 days 7 hours 57 minutes 29.8 seconds. Elapsed time: 0 days 1 hours 59 minutes 32.5 seconds. File lengths (MBytes): RWF= 269 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Fri Feb 24 11:52:46 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-14576.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.1872464375,5.3542837334,7.7780001305 F,0,0.0389034488,7.3639940909,1.07841208 F,0,2.8365512592,10.1692916437,4.8250043349 O,0,2.5744633099,5.9352457153,5.0547956338 H,0,1.6239734463,5.7582244208,5.0546994786 N,0,4.9352421813,6.1750283036,1.6392546025 N,0,4.790697935,8.2186343514,2.6309130156 N,0,4.6427060989,7.2228123155,3.547879936 N,0,1.7793440462,7.734080401,8.7894826934 N,0,0.066370263,9.104822026,16.0752089933 C,0,4.9663839424,7.5296570249,1.5130433036 C,0,4.7194026878,6.0217274207,2.9339530197 C,0,4.2867501458,7.5297226988,4.9115154979 C,0,2.7689846748,7.3356076244,5.1597618751 C,0,1.9766319914,8.1001348468,4.0519691532 C,0,1.2942317988,7.3828194158,3.0676922807 C,0,0.6982571361,8.0704714484,2.0189528553 C,0,0.7217507118,9.4652877613,1.9438347479 C,0,1.4260299574,10.1459630251,2.9111100369 C,0,2.0527129995,9.4874977496,3.9329789007 C,0,2.3802237208,7.854018321,6.4862330625 C,0,2.0957764694,7.1341663799,7.6301539531 C,0,1.8127062896,5.5093598889,9.42192568 C,0,1.6311559563,6.8483052,9.7899442706 C,0,1.2963570358,7.3122441796,11.1392470831 C,0,1.189976913,6.4197493215,12.2161949799 C,0,0.8737025041,6.8750257073,13.4849515545 C,0,0.6569954395,8.2446948719,13.7007628727 C,0,0.7622504761,9.1462899114,12.6298680105 C,0,1.0789297944,8.6799087361,11.3658419898 C,0,0.3324369196,8.717668539,15.0050788173 H,0,5.1325762397,8.0293345436,0.568671623 H,0,4.6156933158,5.0903026009,3.4712308659 H,0,1.2654256094,6.3000216425,3.0695403552 H,0,0.1548390862,9.9593826268,1.1567709181 H,0,2.3251391841,8.9317050044,6.5984566463 H,0,1.7311076529,4.6309305437,10.0475797744 H,0,1.3592855695,5.3577998859,12.0695297734 H,0,0.7940696972,6.1799626203,14.3135852474 H,0,0.5947381746,10.204535099,12.7990035751 H,0,1.1629233884,9.3687228886,10.5324376107 H,0,4.5739379687,8.5615599782,5.1057408829 H,0,4.8281181229,6.865002492,5.589788884 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7884 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6932 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3485 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3693 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9668 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4177 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3609 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3215 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3618 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3248 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3511 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4424 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3432 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3444 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1687 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0813 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0803 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5501 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0885 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0932 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5619 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4763 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.3961 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3945 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3885 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0832 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.397 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3766 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0886 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3677 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3812 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0849 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.4004 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0815 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4656 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.4027 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4033 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3846 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0853 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4034 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0845 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4038 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4249 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.384 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0847 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0845 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 88.7278 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 108.4062 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.1269 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 101.6708 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.7518 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 120.5196 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.2548 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 111.9628 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.8731 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 122.9925 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.1319 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.5688 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 127.0834 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.3474 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 111.4933 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.7752 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.5727 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.3926 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 108.022 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.5749 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 104.2516 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 111.185 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.164 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 108.7735 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 110.9626 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 109.3784 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 119.7699 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 121.3196 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 118.5339 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 119.1999 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 121.6968 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 119.0092 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.5036 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.5896 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 121.8609 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 117.6783 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.9006 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 123.3707 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 121.4244 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 118.0994 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 120.6182 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 121.18 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 127.9801 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 117.0736 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 114.9349 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.6575 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.2156 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 122.0461 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.8017 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.2622 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.9334 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.8397 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 120.1144 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.0447 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.5166 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.5108 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 118.9724 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.7728 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.4623 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.7642 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.8086 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.4108 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 119.7805 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 119.8621 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.9934 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 120.1444 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.8299 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.739 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.4311 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.754 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 118.8786 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.3673 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 179.9583 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 180.0062 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.8139 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 175.9617 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.288 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.7336 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -170.7752 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -53.7389 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 69.0898 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.2125 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.6366 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.7171 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.5018 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.7897 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -173.5962 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.358 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.0777 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 1.0031 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.2035 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 172.9954 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -7.2112 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 98.5922 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -22.707 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -141.8765 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -72.6536 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 166.0473 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 46.8778 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 1.1253 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -175.7669 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.924 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) 179.445 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 68.0899 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -50.6048 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -170.9704 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -172.1465 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 69.1588 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -51.2068 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -52.3562 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -171.0509 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 68.5836 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -5.0457 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -177.8965 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 109.1968 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -63.654 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -129.4634 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 57.6857 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 12.0447 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -169.2591 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -104.1057 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 74.5905 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 135.8884 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -45.4154 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -174.0549 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) 2.382 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.0057 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 175.4312 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) -0.5311 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) 175.8112 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -173.4679 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 2.8744 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) -179.7805 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -2.2571 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 3.6859 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -178.7907 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.8803 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 3.6142 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 3.6225 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -173.883 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -1.7338 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 175.6512 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 174.7605 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -1.49 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 2.0694 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) 178.5586 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -176.6503 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) -0.1612 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.2892 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.8994 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -179.1037 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.5065 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -177.2889 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 2.571 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 3.1201 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -177.02 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) 179.9549 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.243 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.0943 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.6176 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) -179.9564 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) 0.0521 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.093 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.9156 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.0391 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.9309 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.6777 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.2141 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0188 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) -179.9457 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.8736 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.0532 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0201 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9757 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) 179.9469 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.0489 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0365 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) -179.9722 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.9677 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) 0.0236 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 2.187246 5.354284 7.778000 2 9 0 0.038903 7.363994 1.078412 3 9 0 2.836551 10.169292 4.825004 4 8 0 2.574463 5.935246 5.054796 5 1 0 1.623973 5.758224 5.054699 6 7 0 4.935242 6.175028 1.639255 7 7 0 4.790698 8.218634 2.630913 8 7 0 4.642706 7.222812 3.547880 9 7 0 1.779344 7.734080 8.789483 10 7 0 0.066370 9.104822 16.075209 11 6 0 4.966384 7.529657 1.513043 12 6 0 4.719403 6.021727 2.933953 13 6 0 4.286750 7.529723 4.911515 14 6 0 2.768985 7.335608 5.159762 15 6 0 1.976632 8.100135 4.051969 16 6 0 1.294232 7.382819 3.067692 17 6 0 0.698257 8.070471 2.018953 18 6 0 0.721751 9.465288 1.943835 19 6 0 1.426030 10.145963 2.911110 20 6 0 2.052713 9.487498 3.932979 21 6 0 2.380224 7.854018 6.486233 22 6 0 2.095776 7.134166 7.630154 23 6 0 1.812706 5.509360 9.421926 24 6 0 1.631156 6.848305 9.789944 25 6 0 1.296357 7.312244 11.139247 26 6 0 1.189977 6.419749 12.216195 27 6 0 0.873703 6.875026 13.484952 28 6 0 0.656995 8.244695 13.700763 29 6 0 0.762250 9.146290 12.629868 30 6 0 1.078930 8.679909 11.365842 31 6 0 0.332437 8.717669 15.005079 32 1 0 5.132576 8.029335 0.568672 33 1 0 4.615693 5.090303 3.471231 34 1 0 1.265426 6.300022 3.069540 35 1 0 0.154839 9.959383 1.156771 36 1 0 2.325139 8.931705 6.598457 37 1 0 1.731108 4.630931 10.047580 38 1 0 1.359286 5.357800 12.069530 39 1 0 0.794070 6.179963 14.313585 40 1 0 0.594738 10.204535 12.799004 41 1 0 1.162923 9.368723 10.532438 42 1 0 4.573938 8.561560 5.105741 43 1 0 4.828118 6.865002 5.589789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.317021 0.000000 3 F 5.685603 5.452842 0.000000 4 O 2.811280 4.927678 4.248369 0.000000 5 H 2.810127 4.571849 4.580461 0.966834 0.000000 6 N 6.775640 5.069745 5.523373 4.158929 4.775300 7 N 6.440106 5.071511 3.526725 4.000096 4.685777 8 N 5.235895 5.226203 3.684424 2.864655 3.678080 9 N 2.617807 7.913704 4.771271 4.220890 4.228091 10 N 9.349242 15.097521 11.635038 11.738239 11.622283 11 C 7.190656 4.949385 4.740564 4.561517 5.181989 12 C 5.506550 5.210737 4.931885 3.017651 3.761473 13 C 4.166195 5.724015 3.012953 2.344102 3.201420 14 C 3.334552 4.910353 2.854189 1.417699 1.951980 15 C 4.633289 3.624740 2.370328 2.459636 2.571844 16 C 5.205711 2.352326 3.637488 2.771830 2.587709 17 C 6.539219 1.348508 4.105030 4.158808 3.926728 18 C 7.285981 2.372904 3.642683 5.056859 4.922784 19 C 6.872137 3.608636 2.377626 4.862554 4.887372 20 C 5.646746 4.088184 1.369290 3.761541 3.917851 21 C 2.820386 5.913242 2.885898 2.401756 2.648312 22 C 1.788353 6.870871 4.198761 2.880802 2.957834 23 C 1.693169 8.729276 6.625323 4.453479 4.378381 24 C 2.566955 8.870851 6.093649 4.913770 4.859102 25 C 3.990648 10.139244 7.099618 6.367906 6.288404 26 C 4.671974 11.236849 8.449851 7.310074 7.205067 27 C 6.050401 12.444204 9.470990 8.651202 8.536937 28 C 6.765742 12.668126 9.339894 9.152212 9.048314 29 C 6.320644 11.710506 8.140341 8.424764 8.342945 30 C 5.016050 10.423267 6.934699 7.042663 6.975947 31 C 8.184335 13.995379 10.583559 10.572450 10.461187 32 H 8.234396 5.162172 5.288432 5.572653 6.131287 33 H 4.951293 5.642895 5.549250 2.718129 3.450200 34 H 4.890170 2.569238 4.530049 2.405801 2.088769 35 H 8.317349 2.599158 4.548800 6.102693 5.916243 36 H 3.769387 6.177012 2.222228 3.379914 3.598027 37 H 2.425344 9.527810 7.692252 5.228803 5.119680 38 H 4.370670 11.250462 8.821333 7.142590 7.031233 39 H 6.733243 13.309471 10.493791 9.431589 9.305567 40 H 7.160412 12.072692 8.283214 9.061948 8.989063 41 H 4.975127 9.729386 6.001394 6.617082 6.576768 42 H 4.808730 6.182239 2.383721 3.301215 4.069839 43 H 3.747632 6.598340 3.933136 2.495922 3.431883 6 7 8 9 10 6 N 0.000000 7 N 2.276094 0.000000 8 N 2.196879 1.361760 0.000000 9 N 7.969699 6.872483 5.994551 0.000000 10 N 15.514071 14.277734 13.469179 7.608878 0.000000 11 C 1.360852 1.324835 2.083142 7.946419 15.444998 12 C 1.321488 2.218855 1.351071 6.772247 14.277563 13 C 3.600476 2.435100 1.442359 4.622497 12.038297 14 C 4.293435 3.355911 2.474211 3.783258 11.383375 15 C 4.275582 3.154744 2.851623 4.755728 12.215433 16 C 4.093428 3.621414 3.386512 5.753052 13.178332 17 C 4.657136 4.140594 4.314490 6.864545 14.108419 18 C 5.354632 4.310749 4.793282 7.139921 14.151155 19 C 5.449817 3.887685 4.392868 6.363747 13.275020 20 C 4.954049 3.286632 3.461960 5.170574 12.309580 21 C 5.730648 4.561450 3.761804 2.383359 9.943183 22 C 6.698760 5.781962 4.812449 1.343157 8.906230 23 C 8.412093 7.894711 6.741605 2.313110 7.761650 24 C 8.820659 7.944321 6.940681 1.344426 6.858934 25 C 10.236435 9.242495 8.296680 2.435696 5.393507 26 C 11.223126 10.396096 9.365145 3.717146 4.833642 27 C 12.542194 11.617155 10.633519 4.858558 3.511867 28 C 12.964062 11.816503 10.954961 5.063701 2.593579 29 C 12.125834 10.819798 10.061819 4.216322 3.515159 30 C 10.758814 9.502051 8.714595 2.832455 4.835697 31 C 14.363011 13.162261 12.332089 6.457137 1.168699 32 H 2.150242 2.098941 3.125081 8.883303 16.348572 33 H 2.152877 3.243951 2.134058 6.581659 13.988316 34 H 3.940672 4.037451 3.533606 5.919322 13.358595 35 H 6.116076 5.166671 5.774701 8.114757 14.943155 36 H 6.245445 4.725341 4.194931 2.555933 9.743759 37 H 9.129658 8.788610 7.579007 3.348832 7.688912 38 H 11.056490 10.442531 9.320817 4.072084 5.635359 39 H 13.333716 12.514554 11.480416 5.822522 3.491084 40 H 12.633958 11.177654 10.529008 4.856202 3.496007 41 H 10.174418 8.770265 8.093075 2.467777 5.656358 42 H 4.224050 2.507859 2.055214 4.697279 11.871922 43 H 4.011765 3.254023 2.081297 4.504260 11.731797 11 12 13 14 15 11 C 0.000000 12 C 2.086585 0.000000 13 C 3.465763 2.524280 0.000000 14 C 4.262015 3.237999 1.550135 0.000000 15 C 3.963610 3.618360 2.529987 1.561899 0.000000 16 C 3.990388 3.688123 3.518015 2.560055 1.396070 17 C 4.331897 4.604801 4.640755 3.833095 2.401724 18 C 4.684993 5.368395 5.026208 4.366794 2.807597 19 C 4.618848 5.277892 4.362345 3.841622 2.406270 20 C 4.263649 4.485627 3.127513 2.578502 1.394533 21 C 5.614806 4.631171 2.493942 1.476283 2.479738 22 C 6.768740 5.493199 3.513947 2.568390 3.708193 23 C 8.750869 7.127776 5.526894 4.734521 5.964513 24 C 8.949585 7.564728 5.596032 4.792777 5.883094 25 C 10.304376 8.983848 6.911902 6.158200 7.163313 26 C 11.403973 9.938576 8.011266 7.288711 8.372401 27 C 12.669064 11.262375 9.251018 8.550615 9.575934 28 C 12.946915 11.720449 9.536098 8.845091 9.739690 29 C 11.994667 10.928527 8.637613 7.944057 8.726369 30 C 10.654249 9.561157 7.298724 6.571062 7.391532 31 C 14.315022 13.123477 10.905404 10.236070 11.093031 32 H 1.081266 3.129817 4.452564 5.210176 4.700889 33 H 3.147687 1.080266 2.851911 3.361973 4.044872 34 H 4.199021 3.467822 3.746123 2.775276 2.170573 35 H 5.401987 6.284803 6.088846 5.453612 3.893315 36 H 5.899436 5.256335 2.942659 2.194167 2.701401 37 H 9.576426 7.840147 6.427555 5.681833 6.931306 38 H 11.365189 9.756534 8.032712 7.324197 8.496046 39 H 13.530845 12.038659 10.120256 9.435480 10.506488 40 H 12.395126 11.481636 9.110326 8.444886 9.102128 41 H 9.959817 9.032602 6.688421 5.964783 6.653413 42 H 3.758499 3.344932 1.088526 2.182598 2.840659 43 H 4.132885 2.788619 1.093155 2.155556 3.467191 16 17 18 19 20 16 C 0.000000 17 C 1.388490 0.000000 18 C 2.434639 1.397035 0.000000 19 C 2.770713 2.373450 1.376572 0.000000 20 C 2.398684 2.739710 2.393459 1.367671 0.000000 21 C 3.617710 4.778332 5.097068 4.352586 3.048709 22 C 4.639004 5.857927 6.297325 5.638161 4.382822 23 C 6.644919 7.912351 8.530029 8.002395 6.783194 24 C 6.751881 7.921635 8.320880 7.631185 6.437942 25 C 8.071864 9.171281 9.461574 8.703391 7.565322 26 C 9.199645 10.341684 10.724548 10.026215 8.875081 27 C 10.438103 11.529484 11.829198 11.081977 9.972726 28 C 10.686959 11.683182 11.820296 10.982843 9.944958 29 C 9.737969 10.665505 10.690870 9.792559 8.798727 30 C 8.401672 9.374469 9.461428 8.587915 7.539755 31 C 12.050231 13.007389 13.088415 12.227021 11.231357 32 H 4.625578 4.665640 4.838225 4.868842 4.788566 33 H 4.055932 5.131942 6.052786 6.003948 5.110519 34 H 1.083182 2.135394 3.403190 3.852552 3.394901 35 H 3.404191 2.146310 1.088572 2.174499 3.395870 36 H 3.991004 4.935618 4.951875 3.984890 2.736402 37 H 7.515489 8.795230 9.490021 9.024293 7.815243 38 H 9.227026 10.431186 10.945666 10.334777 9.150886 39 H 11.321092 12.439501 12.798801 12.089044 10.967268 40 H 10.156269 10.989742 10.881053 9.922949 9.013669 41 H 7.725508 8.624430 8.600468 7.665374 6.660232 42 H 4.037269 4.978989 5.064950 4.151634 2.930752 43 H 4.372352 5.591044 6.075913 5.432700 4.162376 21 22 23 24 25 21 C 0.000000 22 C 1.381178 0.000000 23 C 3.799709 2.435276 0.000000 24 C 3.533705 2.227618 1.400419 0.000000 25 C 4.808204 3.603404 2.542873 1.465588 0.000000 26 C 6.025469 4.728915 3.004088 2.502997 1.402740 27 C 7.225655 5.986591 4.388046 3.771940 2.423247 28 C 7.427758 6.336849 5.208279 4.265372 2.799930 29 C 6.483213 5.551943 4.962017 3.755116 2.423003 30 C 5.117230 4.168772 3.790728 2.478544 1.403256 31 C 8.803980 7.746377 6.607272 5.690239 4.224809 32 H 6.528684 7.738734 9.785291 9.934115 11.268002 33 H 4.661082 5.274846 6.591139 7.205843 8.646010 34 H 3.915542 4.710040 6.424754 6.752644 8.133002 35 H 6.147200 7.324874 9.532261 9.294622 10.390392 36 H 1.084913 2.085222 4.466208 3.873985 4.929485 37 H 4.846941 3.499017 1.081545 2.234528 2.927488 38 H 6.200534 4.837970 2.690422 2.737157 2.165465 39 H 8.160012 6.875551 5.041395 4.648733 3.407459 40 H 6.968785 6.196554 5.910395 4.625244 3.407698 41 H 4.488644 3.779776 4.068186 2.668903 2.148285 42 H 2.686774 3.814630 5.964040 5.791111 6.979006 43 H 2.788181 3.420706 5.061200 5.278461 6.593167 26 27 28 29 30 26 C 0.000000 27 C 1.384576 0.000000 28 C 2.412144 1.403399 0.000000 29 C 2.790717 2.429451 1.403840 0.000000 30 C 2.417385 2.791119 2.412322 1.384037 0.000000 31 C 3.713984 2.449304 1.424880 2.451547 3.715201 32 H 12.401599 13.649202 13.875483 12.877104 11.551372 33 H 9.485640 10.838004 11.413361 10.732227 9.365834 34 H 9.147749 10.438624 10.824732 9.987707 8.632917 35 H 11.658103 12.728474 12.670598 11.517900 10.330350 36 H 6.257595 7.332149 7.327854 6.234308 4.934005 37 H 2.862794 4.193642 5.249643 5.291065 4.307827 38 H 1.085317 2.131005 3.389439 3.875963 3.407372 39 H 2.147856 1.084476 2.158115 3.411014 3.875573 40 H 3.875381 3.410862 2.158245 1.084689 2.147761 41 H 3.395912 3.875502 3.399660 2.146912 1.084473 42 H 8.160705 9.313824 9.450780 8.454783 7.170631 43 H 7.572554 8.830124 9.224409 8.443830 7.121312 31 32 33 34 35 31 C 0.000000 32 H 15.229084 0.000000 33 H 12.827070 4.162923 0.000000 34 H 12.213622 4.919321 3.584560 0.000000 35 H 13.905000 5.371109 6.997420 4.275864 0.000000 36 H 8.642220 6.712249 5.457339 4.527913 5.947963 37 H 6.575295 10.628680 7.195848 7.189976 10.484441 38 H 4.578273 12.395344 9.198179 9.049663 11.904351 39 H 2.670434 14.531534 11.547676 11.254561 13.703809 40 H 2.673264 13.225146 11.372370 10.505118 11.653119 41 H 4.595443 10.808734 8.949142 8.069837 9.448187 42 H 10.770868 4.602210 3.837055 4.495211 6.089065 43 H 10.596754 5.163331 2.771817 4.400413 7.146074 36 37 38 39 40 36 H 0.000000 37 H 5.544906 0.000000 38 H 6.605930 2.180567 0.000000 39 H 8.333035 4.634258 2.455851 0.000000 40 H 6.562101 6.318761 4.960595 4.304750 0.000000 41 H 4.125280 4.796311 4.299850 4.959972 2.481680 42 H 2.724391 6.924832 8.312185 10.234442 8.815877 43 H 3.399055 5.869791 7.502766 9.635738 9.002597 41 42 43 41 H 0.000000 42 H 6.460307 0.000000 43 H 6.643195 1.782475 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): 0.3453460 0.0570128 0.0542849 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 2809.6029136740 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-14576.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= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2299. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1744 564. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2299. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1744 564. Error on total polarization charges = 0.00790 SCF Done: E(RM06L) = -1754.61121754 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0064 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 519 NBasis= 519 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 519 NOA= 108 NOB= 108 NVA= 411 NVB= 411 **** Warning!!: The largest alpha MO coefficient is 0.10356827D+02 **** Warning!!: The smallest alpha delta epsilon is 0.10453869D-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= 4.7113, EpsInf= 2.0906) 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= 4.7113, EpsInf= 2.0906) 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= 5.00D+03 5.79D+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= 3.12D+03 8.21D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 2.09D+01 4.16D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 1.47D-01 3.00D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 3.30D-04 1.40D-03. 116 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 4.12D-07 4.97D-05. 27 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 2.79D-10 8.76D-07. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 2.55D-13 4.13D-08. 2 vectors produced by pass 8 Test12= 4.44D-14 1.00D-09 XBig12= 3.08D-16 1.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.98D-13 Solved reduced A of dimension 793 with 132 vectors. Isotropic polarizability for W= 0.000000 570.09 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 -- -88.60757 -24.53053 -24.52867 -19.03048 -14.28501 Alpha occ. eigenvalues -- -14.22011 -14.21876 -14.20115 -14.18780 -10.17679 Alpha occ. eigenvalues -- -10.15972 -10.15351 -10.14703 -10.14068 -10.13308 Alpha occ. eigenvalues -- -10.13065 -10.12972 -10.12303 -10.11700 -10.11602 Alpha occ. eigenvalues -- -10.11041 -10.11034 -10.10123 -10.10112 -10.09997 Alpha occ. eigenvalues -- -10.09745 -10.09184 -10.08079 -10.07670 -10.06108 Alpha occ. eigenvalues -- -7.96067 -5.87204 -5.86792 -5.86439 -1.20347 Alpha occ. eigenvalues -- -1.19673 -1.05193 -1.04204 -0.96004 -0.87987 Alpha occ. eigenvalues -- -0.87746 -0.85277 -0.83948 -0.81692 -0.80076 Alpha occ. eigenvalues -- -0.79900 -0.77530 -0.74416 -0.74209 -0.71802 Alpha occ. eigenvalues -- -0.71112 -0.68593 -0.64032 -0.62803 -0.60283 Alpha occ. eigenvalues -- -0.59721 -0.58382 -0.57864 -0.56839 -0.55902 Alpha occ. eigenvalues -- -0.54612 -0.53507 -0.51631 -0.51083 -0.50098 Alpha occ. eigenvalues -- -0.49294 -0.48034 -0.46911 -0.46361 -0.45994 Alpha occ. eigenvalues -- -0.44697 -0.43525 -0.42820 -0.42624 -0.42110 Alpha occ. eigenvalues -- -0.41843 -0.41115 -0.40833 -0.40276 -0.39828 Alpha occ. eigenvalues -- -0.39240 -0.39163 -0.38773 -0.38355 -0.38096 Alpha occ. eigenvalues -- -0.37278 -0.35702 -0.35379 -0.34195 -0.33953 Alpha occ. eigenvalues -- -0.33712 -0.33418 -0.32753 -0.31996 -0.31243 Alpha occ. eigenvalues -- -0.30407 -0.30086 -0.29549 -0.28622 -0.27602 Alpha occ. eigenvalues -- -0.27205 -0.26174 -0.25116 -0.24893 -0.24171 Alpha occ. eigenvalues -- -0.23952 -0.21548 -0.18030 Alpha virt. eigenvalues -- -0.16985 -0.09957 -0.05488 -0.04360 -0.03140 Alpha virt. eigenvalues -- -0.02489 -0.01736 -0.01594 -0.00196 0.00399 Alpha virt. eigenvalues -- 0.01961 0.04467 0.06655 0.06836 0.08155 Alpha virt. eigenvalues -- 0.08544 0.10041 0.10207 0.10733 0.11705 Alpha virt. eigenvalues -- 0.12812 0.13006 0.13084 0.13374 0.13980 Alpha virt. eigenvalues -- 0.14768 0.15240 0.15660 0.16391 0.16610 Alpha virt. eigenvalues -- 0.17609 0.18022 0.18967 0.19548 0.20129 Alpha virt. eigenvalues -- 0.21235 0.21470 0.22954 0.23490 0.23872 Alpha virt. eigenvalues -- 0.24980 0.27030 0.27430 0.27998 0.28420 Alpha virt. eigenvalues -- 0.30649 0.30925 0.32141 0.33412 0.34089 Alpha virt. eigenvalues -- 0.34892 0.36072 0.36719 0.37791 0.38567 Alpha virt. eigenvalues -- 0.38860 0.40042 0.42522 0.43858 0.44875 Alpha virt. eigenvalues -- 0.45865 0.47052 0.47689 0.48281 0.48687 Alpha virt. eigenvalues -- 0.49127 0.50156 0.50804 0.51645 0.51934 Alpha virt. eigenvalues -- 0.52447 0.52981 0.53024 0.53456 0.54217 Alpha virt. eigenvalues -- 0.54492 0.54873 0.55426 0.56245 0.56325 Alpha virt. eigenvalues -- 0.57047 0.57565 0.57806 0.58352 0.58704 Alpha virt. eigenvalues -- 0.59282 0.59628 0.60077 0.60492 0.60926 Alpha virt. eigenvalues -- 0.62074 0.62552 0.63029 0.64088 0.64349 Alpha virt. eigenvalues -- 0.64581 0.64733 0.65241 0.65501 0.65882 Alpha virt. eigenvalues -- 0.68839 0.69118 0.69327 0.69708 0.70715 Alpha virt. eigenvalues -- 0.70945 0.71110 0.72118 0.73163 0.74072 Alpha virt. eigenvalues -- 0.74444 0.74994 0.75330 0.75837 0.76282 Alpha virt. eigenvalues -- 0.76714 0.77145 0.77584 0.77932 0.79065 Alpha virt. eigenvalues -- 0.79753 0.80464 0.81052 0.81414 0.82292 Alpha virt. eigenvalues -- 0.82668 0.82809 0.83616 0.83961 0.84477 Alpha virt. eigenvalues -- 0.84870 0.85628 0.86273 0.86451 0.86862 Alpha virt. eigenvalues -- 0.87425 0.88505 0.88966 0.89544 0.90801 Alpha virt. eigenvalues -- 0.91176 0.91665 0.92469 0.93720 0.95055 Alpha virt. eigenvalues -- 0.96656 0.96984 0.98169 0.98918 1.00289 Alpha virt. eigenvalues -- 1.00860 1.01857 1.03223 1.04291 1.05637 Alpha virt. eigenvalues -- 1.06708 1.08389 1.09611 1.10073 1.12010 Alpha virt. eigenvalues -- 1.12773 1.14162 1.14974 1.15917 1.16799 Alpha virt. eigenvalues -- 1.18208 1.19203 1.19583 1.20461 1.21181 Alpha virt. eigenvalues -- 1.21531 1.22700 1.23175 1.23976 1.25608 Alpha virt. eigenvalues -- 1.26746 1.27122 1.27653 1.28164 1.29596 Alpha virt. eigenvalues -- 1.30054 1.31662 1.32317 1.32831 1.33019 Alpha virt. eigenvalues -- 1.33109 1.33478 1.35258 1.35566 1.36015 Alpha virt. eigenvalues -- 1.36452 1.37517 1.38963 1.39602 1.39856 Alpha virt. eigenvalues -- 1.40837 1.43055 1.43857 1.44560 1.45139 Alpha virt. eigenvalues -- 1.46641 1.46947 1.47510 1.48795 1.49487 Alpha virt. eigenvalues -- 1.50277 1.51507 1.53040 1.53626 1.55506 Alpha virt. eigenvalues -- 1.56425 1.58049 1.60667 1.61285 1.63272 Alpha virt. eigenvalues -- 1.65674 1.66851 1.67909 1.67979 1.71003 Alpha virt. eigenvalues -- 1.71343 1.72251 1.73918 1.74467 1.74714 Alpha virt. eigenvalues -- 1.75330 1.76718 1.77371 1.78087 1.78957 Alpha virt. eigenvalues -- 1.79356 1.80767 1.81427 1.82222 1.82955 Alpha virt. eigenvalues -- 1.83510 1.85246 1.85427 1.85779 1.86643 Alpha virt. eigenvalues -- 1.87432 1.87772 1.89108 1.90199 1.90491 Alpha virt. eigenvalues -- 1.91050 1.91111 1.91872 1.93058 1.93605 Alpha virt. eigenvalues -- 1.94803 1.95847 1.95975 1.96441 1.96946 Alpha virt. eigenvalues -- 1.99182 1.99291 2.00548 2.00983 2.01567 Alpha virt. eigenvalues -- 2.02792 2.04216 2.04856 2.04958 2.06369 Alpha virt. eigenvalues -- 2.07040 2.07214 2.08807 2.09868 2.10479 Alpha virt. eigenvalues -- 2.11572 2.13157 2.13712 2.15239 2.16130 Alpha virt. eigenvalues -- 2.17655 2.19569 2.21843 2.22859 2.23467 Alpha virt. eigenvalues -- 2.24125 2.25433 2.25643 2.27427 2.28141 Alpha virt. eigenvalues -- 2.28645 2.29939 2.30577 2.31135 2.31767 Alpha virt. eigenvalues -- 2.32325 2.33080 2.35130 2.36535 2.37420 Alpha virt. eigenvalues -- 2.38086 2.38920 2.40044 2.40176 2.40582 Alpha virt. eigenvalues -- 2.41385 2.44252 2.44994 2.45635 2.46559 Alpha virt. eigenvalues -- 2.47568 2.48166 2.48808 2.49229 2.51106 Alpha virt. eigenvalues -- 2.51843 2.53093 2.53774 2.54099 2.55078 Alpha virt. eigenvalues -- 2.56282 2.57398 2.57735 2.60954 2.61464 Alpha virt. eigenvalues -- 2.61600 2.62847 2.63193 2.64206 2.64727 Alpha virt. eigenvalues -- 2.65329 2.65755 2.65998 2.67778 2.68159 Alpha virt. eigenvalues -- 2.69321 2.69443 2.71431 2.72673 2.73327 Alpha virt. eigenvalues -- 2.74112 2.77037 2.78632 2.80341 2.81090 Alpha virt. eigenvalues -- 2.83010 2.83477 2.85059 2.85575 2.86600 Alpha virt. eigenvalues -- 2.87931 2.90979 2.92456 2.93701 2.96617 Alpha virt. eigenvalues -- 2.97906 2.99634 3.01377 3.02620 3.07304 Alpha virt. eigenvalues -- 3.10350 3.10420 3.11282 3.12395 3.16976 Alpha virt. eigenvalues -- 3.18851 3.21071 3.22128 3.24139 3.26546 Alpha virt. eigenvalues -- 3.30278 3.30426 3.35338 3.37941 3.40087 Alpha virt. eigenvalues -- 3.44894 3.45076 3.45852 3.47605 3.48650 Alpha virt. eigenvalues -- 3.49292 3.53831 3.54989 3.57153 3.70830 Alpha virt. eigenvalues -- 3.85430 3.89485 4.01164 4.11714 4.12945 Alpha virt. eigenvalues -- 4.13655 4.17038 4.18565 4.20138 4.22118 Alpha virt. eigenvalues -- 4.23066 4.25754 4.26533 4.29949 4.32620 Alpha virt. eigenvalues -- 4.36472 4.39809 4.41980 4.46291 4.49685 Alpha virt. eigenvalues -- 4.50419 4.51017 4.55463 4.61096 4.70996 Alpha virt. eigenvalues -- 4.73556 4.78660 4.87347 4.99269 5.26605 Alpha virt. eigenvalues -- 5.55703 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.308880 -0.000000 -0.000004 0.018501 -0.003559 0.000000 2 F -0.000000 9.152417 0.000000 0.000000 0.000001 0.000000 3 F -0.000004 0.000000 9.181723 0.000010 0.000002 -0.000000 4 O 0.018501 0.000000 0.000010 8.254964 0.286016 -0.000065 5 H -0.003559 0.000001 0.000002 0.286016 0.375650 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000065 0.000004 6.786095 7 N 0.000000 0.000000 -0.000063 0.000113 -0.000001 -0.067935 8 N -0.000036 -0.000000 -0.000418 -0.000616 -0.000196 -0.082633 9 N -0.069348 -0.000000 -0.000005 0.000213 -0.000002 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000004 0.000011 0.000001 0.000002 0.442198 12 C 0.000008 -0.000000 -0.000011 0.003039 -0.000260 0.501392 13 C -0.000325 0.000000 -0.001375 -0.068540 0.008064 0.005602 14 C -0.001195 -0.000022 -0.002526 0.183671 -0.017900 -0.000034 15 C 0.000640 0.003865 -0.055200 -0.036486 -0.004976 -0.000076 16 C 0.000008 -0.035997 0.002255 -0.002091 0.001935 -0.000364 17 C -0.000004 0.247240 0.000077 0.000918 0.000027 -0.000041 18 C 0.000000 -0.038963 0.002082 -0.000005 -0.000025 -0.000001 19 C -0.000001 0.003925 -0.036674 -0.000096 0.000020 0.000004 20 C -0.000043 0.000052 0.226138 0.002157 0.000254 0.000021 21 C -0.071903 0.000000 -0.001209 -0.050956 -0.004373 -0.000001 22 C 0.244124 0.000000 0.000794 -0.006928 0.001265 0.000000 23 C 0.296157 0.000000 0.000000 0.000570 -0.000118 0.000000 24 C -0.075789 0.000000 -0.000000 0.000022 -0.000000 -0.000000 25 C 0.001552 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000137 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 0.000111 -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 -0.039770 33 H 0.000031 0.000000 0.000000 0.003028 -0.000112 -0.027677 34 H -0.000006 -0.001084 -0.000017 0.008669 -0.001438 0.000050 35 H -0.000000 -0.000149 -0.000012 -0.000000 0.000000 0.000000 36 H 0.004070 -0.000000 0.014806 0.002611 0.000014 -0.000000 37 H -0.028709 0.000000 0.000000 -0.000000 -0.000000 0.000000 38 H 0.000016 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 0.000064 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000007 -0.000000 0.009636 0.002706 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0.000266 0.000193 16 C -0.001103 0.003808 0.000000 0.000000 0.000133 0.001991 17 C 0.000207 -0.000207 -0.000000 0.000000 0.000409 -0.000031 18 C -0.000146 0.000065 0.000000 0.000000 0.000045 0.000001 19 C 0.000123 -0.000310 -0.000000 0.000000 0.000009 -0.000028 20 C 0.002808 -0.001443 -0.000010 0.000000 -0.000050 0.000005 21 C -0.000115 0.004484 -0.050603 0.000000 -0.000004 0.000261 22 C -0.000001 0.000003 0.367755 0.000000 -0.000000 -0.000002 23 C -0.000000 -0.000000 -0.114438 -0.000000 0.000000 -0.000000 24 C -0.000000 -0.000000 0.455571 -0.000000 -0.000000 0.000000 25 C -0.000000 0.000000 -0.061961 0.000009 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.004429 -0.000094 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000123 0.000254 0.000000 0.000000 28 C -0.000000 -0.000000 0.000001 -0.089913 -0.000000 0.000000 29 C -0.000000 0.000000 0.000543 0.000326 0.000000 -0.000000 30 C -0.000000 0.000000 -0.008477 -0.000091 0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.871755 0.000000 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0.001838 -0.000223 21 C -0.000000 -0.000000 0.000029 0.000399 0.000001 0.358487 22 C -0.000000 -0.000000 -0.000000 -0.000013 -0.000000 -0.030059 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000053 24 C -0.000008 0.000000 0.000000 -0.000000 0.000000 0.000335 25 C 0.000648 -0.000000 -0.000000 -0.000000 0.000000 -0.000010 26 C 0.004713 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.039776 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.269207 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.039979 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004252 -0.000000 0.000000 0.000000 -0.000000 -0.000004 31 C 4.661428 0.000000 -0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.499033 -0.000095 0.000000 0.000000 0.000000 33 H -0.000000 -0.000095 0.469443 0.000040 0.000000 -0.000001 34 H -0.000000 0.000000 0.000040 0.531340 -0.000141 -0.000023 35 H 0.000000 0.000000 0.000000 -0.000141 0.527787 0.000000 36 H 0.000000 0.000000 -0.000001 -0.000023 0.000000 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0.000002 10 N 0.000000 -0.000000 0.000718 0.000694 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000137 12 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.003510 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.383254 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.031356 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.005536 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000076 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 0.000078 20 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000410 21 C -0.000077 0.000000 0.000000 -0.000000 -0.000019 -0.001353 22 C 0.002890 -0.000001 -0.000000 0.000000 -0.000264 0.000269 23 C 0.363019 0.003644 0.000003 0.000002 0.000488 0.000000 24 C -0.008750 -0.008288 -0.000144 -0.000130 -0.008832 0.000000 25 C -0.003396 -0.035306 0.001455 0.001532 -0.035564 0.000000 26 C 0.001523 0.371153 -0.024901 0.000435 0.003547 0.000000 27 C 0.000081 -0.026479 0.375986 0.003288 0.000475 -0.000000 28 C -0.000000 0.002401 -0.035136 -0.035924 0.002433 0.000000 29 C 0.000000 0.000542 0.003196 0.376455 -0.030188 0.000000 30 C -0.000173 0.003742 0.000496 -0.024621 0.376015 0.000000 31 C 0.000000 -0.000173 -0.003434 -0.003623 -0.000148 0.000000 32 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000020 33 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000101 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 0.000059 -0.000022 37 H 0.446383 0.000649 0.000001 0.000000 -0.000005 0.000000 38 H 0.000649 0.534640 -0.003732 0.000017 -0.000141 0.000000 39 H 0.000001 -0.003732 0.497706 -0.000134 0.000016 0.000000 40 H 0.000000 0.000017 -0.000134 0.497295 -0.003432 0.000000 41 H -0.000005 -0.000141 0.000016 -0.003432 0.502612 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.490824 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018657 43 1 S 0.000684 2 F -0.000000 3 F 0.000137 4 O -0.001588 5 H -0.000200 6 N 0.000078 7 N 0.002535 8 N -0.036135 9 N -0.000021 10 N 0.000000 11 C -0.000250 12 C -0.001393 13 C 0.389788 14 C -0.039912 15 C 0.005420 16 C 0.000025 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000029 21 C -0.002669 22 C 0.001094 23 C -0.000004 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C 0.000000 32 H 0.000006 33 H 0.000545 34 H -0.000010 35 H -0.000000 36 H 0.000121 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018657 43 H 0.515794 Mulliken charges: 1 1 S 0.375933 2 F -0.331282 3 F -0.340158 4 O -0.599839 5 H 0.360092 6 N -0.516674 7 N -0.296738 8 N -0.273820 9 N -0.512164 10 N -0.514299 11 C 0.192396 12 C 0.263301 13 C -0.081867 14 C 0.235393 15 C -0.014590 16 C -0.245840 17 C 0.416935 18 C -0.243387 19 C -0.164785 20 C 0.361615 21 C -0.128563 22 C 0.075813 23 C -0.383876 24 C 0.318700 25 C 0.064892 26 C -0.158018 27 C -0.136537 28 C 0.065618 29 C -0.130886 30 C -0.145716 31 C 0.275138 32 H 0.171711 33 H 0.194561 34 H 0.158119 35 H 0.167954 36 H 0.206523 37 H 0.223055 38 H 0.157328 39 H 0.187905 40 H 0.188151 41 H 0.179597 42 H 0.193719 43 H 0.184588 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.375933 2 F -0.331282 3 F -0.340158 4 O -0.239747 6 N -0.516674 7 N -0.296738 8 N -0.273820 9 N -0.512164 10 N -0.514299 11 C 0.364107 12 C 0.457862 13 C 0.296441 14 C 0.235393 15 C -0.014590 16 C -0.087721 17 C 0.416935 18 C -0.075432 19 C -0.164785 20 C 0.361615 21 C 0.077961 22 C 0.075813 23 C -0.160821 24 C 0.318700 25 C 0.064892 26 C -0.000689 27 C 0.051368 28 C 0.065618 29 C 0.057265 30 C 0.033881 31 C 0.275138 APT charges: 1 1 S 0.285063 2 F -0.795941 3 F -0.373575 4 O -0.535305 5 H 0.234669 6 N -0.595702 7 N -0.290935 8 N -0.389564 9 N -0.218359 10 N -0.597267 11 C 0.296902 12 C 0.422417 13 C 0.544256 14 C 0.125642 15 C 0.374599 16 C -0.268852 17 C 0.775509 18 C 0.494382 19 C -0.668132 20 C 0.109174 21 C 0.325762 22 C 0.191629 23 C -0.569366 24 C 0.082867 25 C 0.217682 26 C -0.162918 27 C 0.094109 28 C -0.130939 29 C 0.026288 30 C -0.198327 31 C 0.509606 32 H 0.053295 33 H 0.099213 34 H 0.107674 35 H -0.033222 36 H 0.064388 37 H 0.135296 38 H 0.064630 39 H 0.035296 40 H 0.040754 41 H 0.097606 42 H 0.044525 43 H -0.024829 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.285063 2 F -0.795941 3 F -0.373575 4 O -0.300636 6 N -0.595702 7 N -0.290935 8 N -0.389564 9 N -0.218359 10 N -0.597267 11 C 0.350197 12 C 0.521630 13 C 0.563952 14 C 0.125642 15 C 0.374599 16 C -0.161178 17 C 0.775509 18 C 0.461159 19 C -0.668132 20 C 0.109174 21 C 0.390150 22 C 0.191629 23 C -0.434071 24 C 0.082867 25 C 0.217682 26 C -0.098288 27 C 0.129405 28 C -0.130939 29 C 0.067043 30 C -0.100721 31 C 0.509606 Electronic spatial extent (au): = 102077.4490 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1530 Y= -7.6715 Z= 4.2982 Tot= 8.7949 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.7449 YY= -289.0165 ZZ= -205.9230 XY= -11.4419 XZ= 31.3063 YZ= -41.9527 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 43.1499 YY= -63.1217 ZZ= 19.9718 XY= -11.4419 XZ= 31.3063 YZ= -41.9527 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1150.3363 YYY= -5318.4023 ZZZ= -5427.8434 XYY= -545.9003 XXY= -1399.9438 XXZ= -1161.6263 XZZ= -6.7251 YZZ= -2410.2080 YYZ= -2011.4159 XYZ= 145.2862 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7390.5905 YYYY= -77062.4872 ZZZZ= -114526.6584 XXXY= -8414.9628 XXXZ= -5604.8376 YYYX= -10336.0713 YYYZ= -37093.3773 ZZZX= -1889.7185 ZZZY= -52946.0371 XXYY= -12348.6237 XXZZ= -12511.3108 YYZZ= -36013.6089 XXYZ= -9053.0717 YYXZ= -1377.1721 ZZXY= -613.4389 N-N= 2.809602913674D+03 E-N=-9.726980226269D+03 KE= 1.743370054530D+03 Exact polarizability: 197.859 -44.620 444.569 -19.377-199.8801067.829 Approx polarizability: 415.616-672.9563659.995 931.735********8130.558 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 --- -2.5398 -0.0016 -0.0016 -0.0008 3.3332 5.1877 Low frequencies --- 16.6959 22.5406 31.5962 Diagonal vibrational polarizability: 188.6199615 137.5366877 199.1912718 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 -- 16.6342 22.4779 31.5717 Red. masses -- 9.3652 4.3743 6.9698 Frc consts -- 0.0015 0.0013 0.0041 IR Inten -- 1.0358 0.2345 2.0155 Atom AN X Y Z X Y Z X Y Z 1 16 -0.10 0.01 -0.02 0.06 0.02 0.01 -0.11 -0.08 0.01 2 9 0.20 -0.04 -0.21 -0.02 0.07 -0.00 0.00 -0.00 0.03 3 9 -0.15 0.02 0.00 0.04 0.00 -0.00 0.07 -0.08 0.04 4 8 -0.10 0.02 -0.01 -0.04 0.01 -0.01 0.03 -0.08 -0.01 5 1 -0.09 0.01 -0.05 -0.05 0.03 0.01 0.03 -0.08 -0.02 6 7 0.11 -0.00 0.14 -0.04 -0.08 0.01 -0.05 0.23 -0.13 7 7 0.02 0.01 0.10 -0.00 -0.07 -0.02 0.05 0.13 0.09 8 7 -0.02 0.02 0.10 -0.02 -0.05 -0.00 0.02 0.04 -0.02 9 7 -0.14 0.00 -0.01 0.00 0.01 0.00 -0.02 -0.06 -0.01 10 7 0.28 -0.03 0.10 -0.09 -0.04 -0.01 0.12 0.16 -0.03 11 6 0.10 -0.00 0.12 -0.01 -0.09 -0.01 0.00 0.24 0.01 12 6 0.03 0.01 0.12 -0.04 -0.06 0.02 -0.04 0.10 -0.14 13 6 -0.10 0.04 0.08 -0.01 -0.02 -0.01 0.04 -0.08 0.02 14 6 -0.12 0.02 -0.00 -0.02 0.01 -0.01 0.04 -0.08 0.01 15 6 -0.05 0.01 -0.06 -0.00 0.02 -0.00 0.04 -0.06 0.03 16 6 0.04 -0.01 -0.11 -0.02 0.04 -0.00 0.02 -0.04 0.02 17 6 0.11 -0.02 -0.16 -0.01 0.05 -0.00 0.02 -0.02 0.04 18 6 0.09 -0.02 -0.16 0.03 0.05 -0.00 0.03 -0.02 0.06 19 6 0.00 -0.01 -0.11 0.05 0.04 -0.01 0.04 -0.04 0.06 20 6 -0.07 0.01 -0.06 0.03 0.02 -0.00 0.05 -0.06 0.04 21 6 -0.17 0.02 -0.02 -0.01 0.01 -0.01 0.03 -0.09 0.01 22 6 -0.15 0.01 -0.02 0.01 0.01 0.00 -0.03 -0.08 0.00 23 6 -0.06 0.01 -0.01 0.08 0.02 0.01 -0.13 -0.06 0.00 24 6 -0.08 0.00 -0.00 0.04 0.01 0.01 -0.07 -0.05 -0.01 25 6 -0.03 -0.01 0.01 0.03 0.01 0.01 -0.05 -0.02 -0.01 26 6 0.08 -0.00 0.02 0.24 0.03 0.04 0.08 0.03 0.04 27 6 0.16 -0.01 0.04 0.21 0.02 0.04 0.11 0.07 0.03 28 6 0.12 -0.02 0.05 -0.03 -0.01 -0.00 0.02 0.06 -0.03 29 6 0.00 -0.02 0.04 -0.24 -0.03 -0.04 -0.12 0.02 -0.08 30 6 -0.07 -0.01 0.02 -0.20 -0.02 -0.03 -0.15 -0.02 -0.07 31 6 0.20 -0.02 0.08 -0.06 -0.03 -0.00 0.07 0.11 -0.03 32 1 0.15 -0.02 0.12 -0.00 -0.10 -0.01 0.01 0.33 0.06 33 1 0.01 0.02 0.13 -0.06 -0.05 0.03 -0.06 0.05 -0.24 34 1 0.05 -0.01 -0.11 -0.05 0.04 -0.00 0.01 -0.04 0.01 35 1 0.16 -0.04 -0.22 0.04 0.07 -0.00 0.02 -0.01 0.07 36 1 -0.21 0.02 -0.02 -0.03 0.01 -0.01 0.07 -0.09 0.02 37 1 -0.02 0.01 -0.01 0.10 0.02 0.02 -0.18 -0.05 0.01 38 1 0.12 0.00 0.02 0.43 0.05 0.08 0.16 0.04 0.08 39 1 0.24 -0.01 0.05 0.38 0.03 0.07 0.22 0.11 0.07 40 1 -0.03 -0.03 0.05 -0.42 -0.06 -0.07 -0.20 0.01 -0.12 41 1 -0.15 -0.01 0.01 -0.36 -0.04 -0.06 -0.25 -0.06 -0.11 42 1 -0.13 0.04 0.08 0.00 -0.03 -0.02 0.05 -0.10 0.10 43 1 -0.13 0.05 0.12 -0.03 -0.02 0.00 0.03 -0.15 -0.04 4 5 6 A A A Frequencies -- 35.3466 43.3278 49.6121 Red. masses -- 8.6094 8.8557 7.6149 Frc consts -- 0.0063 0.0098 0.0110 IR Inten -- 0.6247 1.4988 0.7112 Atom AN X Y Z X Y Z X Y Z 1 16 -0.11 0.02 -0.07 0.15 -0.10 0.03 -0.07 -0.04 -0.02 2 9 -0.23 -0.00 0.17 -0.05 0.18 -0.07 0.23 0.02 -0.07 3 9 0.05 0.02 -0.06 -0.09 -0.04 0.12 -0.14 0.06 0.17 4 8 0.09 0.03 -0.02 -0.08 -0.05 -0.08 0.11 0.02 -0.00 5 1 0.09 0.01 -0.05 -0.08 -0.06 -0.04 0.11 0.01 -0.03 6 7 0.30 -0.09 0.11 0.17 -0.01 0.07 -0.02 -0.12 0.00 7 7 0.06 -0.04 -0.03 0.02 -0.01 0.06 -0.19 -0.05 -0.16 8 7 0.10 0.01 0.03 -0.01 -0.02 0.05 0.01 0.01 -0.06 9 7 -0.03 0.02 -0.04 -0.07 -0.12 -0.03 0.07 -0.03 0.01 10 7 0.16 -0.03 0.01 -0.02 0.23 -0.14 0.04 0.09 -0.04 11 6 0.18 -0.10 0.02 0.13 -0.01 0.07 -0.19 -0.12 -0.11 12 6 0.24 -0.02 0.11 0.08 -0.02 0.05 0.10 -0.03 0.03 13 6 0.05 0.06 0.00 -0.08 -0.04 0.03 0.06 0.07 -0.06 14 6 0.06 0.03 -0.02 -0.09 -0.05 -0.03 0.08 0.02 0.02 15 6 0.02 0.02 -0.01 -0.06 -0.00 -0.01 0.02 0.03 0.06 16 6 -0.05 0.01 0.05 -0.05 0.06 -0.06 0.12 0.02 -0.00 17 6 -0.15 0.00 0.10 -0.06 0.12 -0.02 0.10 0.03 0.01 18 6 -0.18 0.00 0.11 -0.08 0.13 0.08 -0.04 0.03 0.10 19 6 -0.10 0.01 0.04 -0.09 0.07 0.12 -0.14 0.04 0.17 20 6 -0.00 0.02 -0.01 -0.08 0.01 0.08 -0.09 0.04 0.13 21 6 0.04 0.03 -0.02 -0.13 -0.09 -0.03 0.12 -0.01 0.04 22 6 -0.03 0.02 -0.04 -0.04 -0.12 -0.02 0.06 -0.03 0.01 23 6 -0.14 0.01 -0.08 0.19 -0.09 0.04 -0.11 -0.04 -0.03 24 6 -0.09 0.01 -0.06 0.05 -0.10 0.00 -0.02 -0.03 -0.01 25 6 -0.07 0.00 -0.05 0.04 -0.06 -0.02 -0.02 -0.02 -0.01 26 6 0.01 -0.00 -0.05 -0.02 -0.01 0.01 0.01 -0.00 0.01 27 6 0.05 -0.01 -0.03 -0.04 0.05 -0.01 0.02 0.02 0.00 28 6 0.02 -0.01 -0.02 0.01 0.07 -0.07 -0.00 0.02 -0.02 29 6 -0.07 -0.01 -0.03 0.07 0.02 -0.10 -0.05 -0.00 -0.05 30 6 -0.11 -0.01 -0.05 0.08 -0.04 -0.08 -0.05 -0.02 -0.04 31 6 0.09 -0.02 -0.01 -0.00 0.15 -0.10 0.02 0.05 -0.03 32 1 0.18 -0.14 -0.00 0.18 0.00 0.09 -0.33 -0.18 -0.17 33 1 0.30 0.00 0.17 0.08 -0.02 0.04 0.25 -0.00 0.12 34 1 -0.04 0.01 0.05 -0.04 0.06 -0.13 0.23 0.02 -0.07 35 1 -0.26 -0.00 0.17 -0.09 0.17 0.11 -0.07 0.03 0.12 36 1 0.07 0.03 -0.02 -0.22 -0.10 -0.02 0.16 -0.01 0.07 37 1 -0.21 0.00 -0.09 0.31 -0.08 0.07 -0.21 -0.05 -0.05 38 1 0.04 0.01 -0.05 -0.07 -0.03 0.05 0.04 -0.00 0.03 39 1 0.12 -0.01 -0.02 -0.09 0.08 0.01 0.06 0.04 0.02 40 1 -0.09 -0.02 -0.03 0.11 0.03 -0.15 -0.07 -0.00 -0.07 41 1 -0.17 -0.01 -0.05 0.12 -0.08 -0.10 -0.08 -0.04 -0.06 42 1 0.02 0.08 -0.03 -0.10 -0.04 0.06 0.03 0.09 -0.12 43 1 0.06 0.11 0.04 -0.11 -0.04 0.05 0.13 0.13 -0.06 7 8 9 A A A Frequencies -- 59.7821 73.5613 87.3504 Red. masses -- 10.1491 5.7379 8.3389 Frc consts -- 0.0214 0.0183 0.0375 IR Inten -- 0.6976 1.1302 0.4723 Atom AN X Y Z X Y Z X Y Z 1 16 0.26 0.02 0.04 0.03 0.03 -0.01 -0.04 -0.03 -0.10 2 9 -0.00 0.01 0.04 0.06 -0.03 -0.02 -0.05 -0.08 0.11 3 9 0.08 0.01 -0.02 -0.10 0.04 0.05 -0.01 0.11 -0.05 4 8 0.07 0.02 0.02 0.02 0.01 0.01 0.07 0.10 0.03 5 1 0.07 -0.00 0.07 0.01 0.03 -0.01 0.08 0.07 -0.01 6 7 -0.13 -0.04 0.01 -0.13 -0.04 -0.05 -0.22 -0.04 0.14 7 7 -0.07 -0.01 -0.04 0.33 -0.05 0.03 0.09 0.02 0.06 8 7 0.00 0.01 0.00 0.01 -0.05 -0.02 0.03 0.08 0.11 9 7 -0.19 -0.02 -0.04 0.02 0.03 -0.01 0.01 -0.09 0.03 10 7 0.39 0.04 0.08 0.06 -0.03 0.02 -0.05 0.24 -0.18 11 6 -0.14 -0.04 -0.03 0.23 -0.04 0.01 -0.06 -0.05 0.08 12 6 -0.04 -0.01 0.02 -0.26 -0.04 -0.07 -0.16 0.04 0.16 13 6 0.03 0.04 0.00 0.03 -0.01 -0.02 0.02 0.16 0.08 14 6 0.04 0.03 0.02 0.03 0.01 -0.01 0.02 0.11 0.05 15 6 0.03 0.02 0.02 0.02 0.01 -0.00 0.02 0.07 0.02 16 6 0.01 0.01 0.04 0.07 -0.01 -0.03 -0.00 0.03 0.07 17 6 0.03 0.01 0.02 -0.00 -0.01 0.01 0.00 -0.03 0.03 18 6 0.07 0.01 -0.01 -0.14 -0.00 0.09 0.06 -0.04 -0.07 19 6 0.09 0.01 -0.02 -0.17 0.01 0.10 0.07 0.01 -0.11 20 6 0.06 0.01 -0.01 -0.08 0.01 0.05 0.03 0.07 -0.05 21 6 -0.02 0.02 0.00 0.05 0.02 -0.00 -0.02 0.06 0.05 22 6 -0.01 0.00 -0.00 0.04 0.02 -0.01 -0.01 -0.02 -0.00 23 6 0.12 -0.00 0.01 -0.01 0.02 -0.02 -0.02 -0.12 -0.08 24 6 -0.13 -0.02 -0.03 -0.01 0.03 -0.02 0.01 -0.13 -0.01 25 6 -0.23 -0.04 -0.05 -0.03 0.02 -0.02 0.04 -0.14 -0.01 26 6 -0.25 -0.04 -0.05 -0.03 0.01 -0.03 0.05 -0.10 0.02 27 6 -0.17 -0.03 -0.04 -0.02 -0.00 -0.02 0.05 -0.05 0.01 28 6 -0.08 -0.02 -0.02 -0.02 -0.00 -0.01 0.04 -0.04 -0.05 29 6 -0.15 -0.02 -0.04 -0.03 0.01 -0.01 0.06 -0.08 -0.08 30 6 -0.23 -0.03 -0.05 -0.04 0.02 -0.01 0.06 -0.13 -0.06 31 6 0.15 0.01 0.03 0.02 -0.02 0.00 0.00 0.07 -0.10 32 1 -0.21 -0.06 -0.05 0.43 -0.05 0.05 -0.05 -0.12 0.05 33 1 -0.00 0.01 0.05 -0.55 -0.03 -0.11 -0.26 0.08 0.20 34 1 -0.02 0.01 0.06 0.15 -0.01 -0.07 -0.03 0.03 0.13 35 1 0.08 0.00 -0.02 -0.21 -0.02 0.13 0.08 -0.07 -0.11 36 1 -0.13 0.02 -0.02 0.05 0.02 -0.01 -0.03 0.05 0.10 37 1 0.23 -0.00 0.03 -0.02 0.02 -0.02 -0.03 -0.14 -0.12 38 1 -0.29 -0.04 -0.06 -0.03 0.01 -0.03 0.05 -0.11 0.05 39 1 -0.15 -0.02 -0.03 -0.02 -0.01 -0.03 0.04 -0.02 0.03 40 1 -0.10 -0.02 -0.03 -0.03 0.00 0.00 0.06 -0.08 -0.12 41 1 -0.24 -0.04 -0.05 -0.04 0.02 -0.01 0.06 -0.17 -0.09 42 1 0.03 0.04 -0.02 0.04 -0.00 -0.07 -0.02 0.18 0.02 43 1 0.05 0.05 0.01 0.03 0.01 -0.00 0.03 0.22 0.14 10 11 12 A A A Frequencies -- 104.5758 129.0620 138.9449 Red. masses -- 6.8399 7.7751 9.7227 Frc consts -- 0.0441 0.0763 0.1106 IR Inten -- 2.4955 1.9822 2.1918 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.02 0.04 -0.01 0.07 -0.06 -0.04 -0.05 -0.01 2 9 -0.04 -0.02 0.03 0.10 -0.03 -0.08 -0.15 0.04 0.04 3 9 -0.11 0.06 0.04 0.13 0.01 -0.16 -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 0.03 0.11 -0.21 0.14 0.00 -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 0.03 0.00 -0.14 -0.08 -0.02 0.12 0.01 0.01 0.12 8 7 -0.13 0.02 -0.14 0.01 -0.08 0.06 0.09 0.01 0.12 9 7 0.15 -0.03 0.10 0.21 0.05 0.08 0.32 0.00 0.02 10 7 0.08 0.14 0.02 0.15 0.21 -0.04 0.20 -0.25 0.07 11 6 0.21 -0.02 -0.10 -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 -0.00 0.09 14 6 -0.04 0.03 0.02 -0.05 0.01 0.01 -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 0.01 -0.04 -0.00 -0.01 -0.05 17 6 -0.01 -0.00 -0.01 -0.02 -0.01 -0.02 -0.02 0.01 -0.03 18 6 0.14 -0.01 -0.14 -0.17 0.00 0.06 0.10 -0.00 -0.09 19 6 0.12 0.00 -0.13 -0.16 0.01 0.04 0.08 -0.01 -0.07 20 6 -0.03 0.04 -0.01 -0.00 0.02 -0.05 -0.03 -0.02 -0.01 21 6 0.09 0.00 0.07 0.05 0.08 0.01 0.05 -0.04 -0.01 22 6 0.11 -0.01 0.08 0.11 0.09 0.04 0.17 -0.04 0.01 23 6 -0.04 -0.05 0.03 0.05 0.01 -0.04 0.01 -0.00 -0.00 24 6 0.04 -0.05 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 0.06 -0.05 26 6 -0.05 -0.05 0.07 -0.02 -0.08 0.01 -0.01 0.07 -0.06 27 6 -0.07 -0.03 0.06 -0.11 -0.10 -0.00 -0.13 0.09 -0.10 28 6 -0.07 -0.03 0.04 -0.12 -0.10 0.00 -0.15 0.09 -0.14 29 6 -0.08 -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 0.02 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 0.35 -0.03 -0.08 -0.11 0.12 0.10 -0.17 0.02 0.09 33 1 -0.09 0.02 -0.11 0.15 -0.08 -0.06 0.04 0.01 0.11 34 1 -0.18 0.03 0.14 0.10 0.00 -0.07 -0.05 -0.01 -0.04 35 1 0.28 -0.02 -0.24 -0.26 -0.01 0.12 0.19 0.01 -0.14 36 1 0.14 0.01 0.10 0.13 0.08 0.00 0.09 -0.04 0.01 37 1 -0.13 -0.06 0.00 -0.02 -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 -0.08 -0.02 0.07 -0.13 -0.11 -0.02 -0.18 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 -0.19 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 -- 157.2338 162.1463 178.6459 Red. masses -- 7.9250 9.3851 8.9730 Frc consts -- 0.1154 0.1454 0.1687 IR Inten -- 5.5374 8.5283 2.1105 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 -0.09 0.08 -0.00 0.11 -0.02 0.06 -0.10 0.09 2 9 -0.01 0.12 -0.17 -0.20 0.10 0.01 -0.10 -0.03 0.05 3 9 0.14 -0.09 -0.17 -0.19 -0.11 0.19 -0.13 0.26 -0.10 4 8 0.20 -0.03 -0.10 0.11 -0.07 -0.03 -0.07 0.02 -0.15 5 1 0.23 -0.17 -0.13 0.11 -0.11 -0.10 -0.09 0.10 -0.04 6 7 -0.09 -0.05 0.08 -0.06 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 -0.00 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 0.00 -0.08 0.01 10 7 0.05 0.06 0.10 -0.02 0.33 -0.08 -0.11 0.00 0.08 11 6 0.00 -0.06 -0.04 -0.06 0.00 -0.01 -0.08 0.03 0.01 12 6 -0.05 0.08 0.09 0.05 -0.02 -0.01 0.10 -0.07 -0.06 13 6 0.01 0.19 -0.03 0.06 -0.03 0.01 0.09 -0.13 0.02 14 6 0.02 -0.01 -0.06 0.05 -0.06 -0.05 0.05 0.00 -0.06 15 6 -0.02 -0.05 -0.09 0.07 -0.10 -0.10 0.14 0.11 -0.11 16 6 -0.04 -0.01 -0.12 0.07 -0.06 -0.13 0.17 0.09 -0.13 17 6 -0.06 0.05 -0.09 0.01 0.01 -0.06 0.01 0.03 -0.07 18 6 -0.11 0.05 -0.00 0.10 0.00 -0.05 -0.08 0.03 -0.10 19 6 -0.06 0.00 -0.01 0.08 -0.03 -0.01 -0.07 0.05 -0.13 20 6 0.01 -0.05 -0.09 -0.01 -0.09 0.00 0.02 0.13 -0.12 21 6 -0.04 -0.10 -0.02 -0.00 0.01 -0.07 0.08 -0.08 0.00 22 6 0.04 -0.08 0.02 0.00 0.09 -0.03 0.07 -0.09 0.02 23 6 -0.02 -0.03 0.09 -0.01 0.11 -0.03 -0.10 -0.06 0.06 24 6 0.06 -0.01 0.07 -0.01 0.11 -0.02 -0.10 -0.05 0.03 25 6 0.04 0.00 0.08 -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 0.00 0.04 0.04 0.10 28 6 -0.09 0.00 0.08 -0.01 -0.19 0.11 0.08 0.05 0.10 29 6 -0.07 -0.01 0.08 -0.02 -0.12 0.17 0.04 0.02 0.07 30 6 -0.01 -0.00 0.08 -0.02 0.01 0.13 -0.05 -0.01 0.05 31 6 -0.05 0.02 0.09 -0.01 -0.08 0.07 0.02 0.04 0.10 32 1 0.01 -0.15 -0.09 -0.14 0.02 -0.01 -0.19 0.09 0.02 33 1 -0.11 0.14 0.18 0.09 -0.02 -0.02 0.18 -0.11 -0.11 34 1 -0.04 -0.01 -0.16 0.05 -0.07 -0.17 0.23 0.09 -0.12 35 1 -0.15 0.08 0.05 0.12 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 0.04 37 1 -0.06 -0.02 0.10 -0.02 0.11 -0.03 -0.16 -0.05 0.07 38 1 0.01 0.01 0.10 0.04 -0.04 -0.12 -0.08 0.00 0.10 39 1 -0.09 -0.00 0.07 0.04 -0.25 -0.06 0.08 0.05 0.11 40 1 -0.09 -0.01 0.06 -0.04 -0.14 0.26 0.07 0.03 0.05 41 1 0.01 0.01 0.09 -0.04 0.09 0.19 -0.08 -0.01 0.05 42 1 -0.13 0.24 -0.08 0.04 -0.02 0.01 0.15 -0.15 0.07 43 1 0.08 0.30 0.02 0.05 -0.01 0.04 -0.01 -0.19 0.03 16 17 18 A A A Frequencies -- 192.7633 226.3130 252.7105 Red. masses -- 7.5935 7.4376 6.9251 Frc consts -- 0.1662 0.2244 0.2606 IR Inten -- 1.2940 10.2305 0.9847 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 0.12 0.02 0.02 0.11 -0.04 0.05 -0.01 0.03 4 8 0.02 0.01 -0.06 -0.01 -0.05 -0.14 -0.11 0.01 0.10 5 1 0.02 0.03 -0.10 -0.00 -0.08 0.06 -0.12 0.08 -0.00 6 7 0.02 -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 0.01 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 -0.04 9 7 -0.18 -0.03 -0.06 0.05 0.03 -0.10 0.07 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 0.03 0.01 -0.16 0.07 0.15 0.33 -0.03 -0.18 17 6 0.06 -0.01 0.03 -0.04 0.02 0.07 0.11 -0.02 -0.05 18 6 0.01 -0.01 0.02 0.01 0.01 -0.01 -0.03 -0.01 0.06 19 6 0.02 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 -0.24 -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 0.02 0.04 -0.01 0.13 -0.05 -0.00 0.03 0.01 25 6 0.18 0.03 0.05 0.01 0.16 -0.09 -0.02 0.05 -0.03 26 6 0.09 0.02 0.04 0.05 0.04 -0.19 -0.00 0.00 -0.08 27 6 -0.12 -0.01 -0.00 0.04 -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 0.02 0.05 -0.01 0.14 0.01 -0.02 0.04 -0.03 31 6 -0.11 -0.01 0.01 0.02 -0.15 -0.05 0.04 -0.06 -0.06 32 1 0.00 -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 0.16 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 -0.13 0.14 0.16 -0.13 0.04 0.09 38 1 0.13 0.02 0.05 0.09 0.07 -0.31 0.00 0.01 -0.13 39 1 -0.19 -0.03 -0.02 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 0.05 -0.02 -0.04 -0.08 0.01 0.03 -0.11 0.06 0.01 43 1 0.06 -0.02 -0.04 -0.04 0.02 0.04 0.01 0.05 -0.08 19 20 21 A A A Frequencies -- 276.6365 282.9718 291.8232 Red. masses -- 9.8396 5.9012 6.6892 Frc consts -- 0.4437 0.2784 0.3356 IR Inten -- 0.7259 3.3127 2.2377 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 0.03 -0.04 -0.00 0.04 0.00 3 9 -0.08 0.07 -0.12 -0.01 -0.04 -0.00 -0.02 0.13 -0.06 4 8 0.15 0.03 0.37 -0.11 0.04 0.11 0.32 -0.10 -0.05 5 1 0.16 -0.02 0.30 -0.14 0.17 0.00 0.37 -0.36 -0.12 6 7 0.02 0.02 -0.08 -0.04 -0.01 -0.01 0.08 0.03 -0.02 7 7 -0.00 -0.06 0.05 0.09 0.03 -0.06 -0.15 -0.07 0.12 8 7 0.02 -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 0.11 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 0.04 -0.07 -0.09 0.06 0.04 0.02 -0.10 -0.09 -0.06 13 6 0.08 -0.01 0.01 0.04 0.01 -0.01 -0.03 -0.01 0.03 14 6 0.08 0.06 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 0.01 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 -0.04 22 6 -0.06 0.01 0.07 -0.03 -0.02 0.00 0.00 0.03 0.02 23 6 -0.09 -0.00 0.12 0.30 0.03 0.12 0.12 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 -0.11 -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 0.04 -0.08 -0.05 -0.08 0.12 0.13 0.16 33 1 0.09 -0.12 -0.16 0.09 0.05 0.05 -0.14 -0.14 -0.15 34 1 -0.06 -0.02 -0.01 -0.04 -0.01 -0.00 0.00 0.02 0.00 35 1 -0.02 -0.01 -0.08 0.02 -0.01 -0.03 0.00 0.01 -0.00 36 1 0.05 0.08 0.17 0.25 0.02 0.13 -0.16 -0.03 -0.12 37 1 -0.09 0.02 0.15 0.50 0.05 0.18 0.16 0.02 0.01 38 1 0.19 -0.03 -0.03 -0.28 -0.04 -0.10 -0.20 -0.04 -0.03 39 1 -0.01 -0.02 -0.03 0.01 -0.03 -0.03 -0.01 0.01 0.01 40 1 0.02 -0.02 -0.05 -0.01 -0.01 0.01 -0.01 -0.00 -0.03 41 1 0.18 -0.04 -0.07 -0.25 -0.02 -0.06 -0.17 -0.05 -0.06 42 1 0.15 -0.01 -0.10 0.04 0.00 0.04 -0.03 0.02 -0.13 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 -- 316.5174 341.4567 354.9190 Red. masses -- 10.0096 7.7467 4.7136 Frc consts -- 0.5908 0.5322 0.3498 IR Inten -- 2.1541 8.8181 10.0887 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 0.29 -0.12 0.01 -0.12 0.01 4 8 0.04 0.08 0.30 -0.09 -0.25 0.05 0.03 0.07 -0.21 5 1 0.04 0.11 0.03 -0.11 -0.17 0.07 0.02 0.10 -0.16 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 0.08 -0.00 0.09 -0.08 -0.10 0.00 0.06 8 7 -0.12 -0.05 0.02 -0.03 0.15 -0.02 -0.13 -0.01 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 -0.01 -0.01 11 6 0.02 0.03 0.07 0.02 -0.04 -0.02 0.03 0.01 0.08 12 6 -0.06 -0.04 -0.00 -0.05 0.11 0.11 -0.10 -0.00 0.05 13 6 0.02 0.02 0.02 -0.03 -0.10 0.01 0.04 -0.02 0.02 14 6 0.05 0.09 0.05 0.02 -0.25 0.03 0.07 0.03 0.01 15 6 -0.00 -0.00 0.00 0.04 -0.08 0.07 -0.01 0.02 -0.01 16 6 -0.01 -0.03 0.01 0.01 -0.06 0.03 0.02 0.00 -0.03 17 6 -0.00 -0.01 0.00 0.02 -0.04 0.02 -0.00 -0.00 -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 0.06 -0.04 0.01 -0.02 20 6 -0.02 -0.01 -0.02 0.04 -0.05 0.06 -0.05 -0.00 -0.02 21 6 0.11 0.06 0.01 0.18 -0.10 -0.00 0.33 -0.01 0.10 22 6 0.05 -0.14 -0.15 -0.01 0.02 0.00 -0.01 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 0.02 -0.03 -0.12 -0.03 0.00 -0.03 -0.06 0.00 0.00 25 6 0.01 0.14 -0.11 -0.00 -0.02 -0.00 -0.02 -0.00 0.01 26 6 0.01 0.16 -0.10 0.02 -0.00 0.02 0.03 -0.01 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 0.15 0.01 -0.00 -0.00 0.01 0.00 -0.01 30 6 -0.02 0.14 0.08 0.02 -0.02 0.01 0.03 0.00 0.00 31 6 -0.05 -0.03 0.20 -0.03 0.02 0.01 -0.04 -0.01 -0.03 32 1 0.07 0.07 0.10 0.07 -0.13 -0.06 0.10 0.02 0.10 33 1 -0.08 -0.06 -0.05 -0.09 0.18 0.22 -0.15 0.00 0.04 34 1 -0.01 -0.03 0.02 0.00 -0.06 0.05 0.04 0.00 -0.07 35 1 0.01 -0.04 -0.03 0.07 -0.05 0.02 0.03 -0.01 -0.07 36 1 0.14 0.04 0.18 0.44 -0.07 -0.12 0.70 0.00 0.18 37 1 0.11 -0.05 -0.10 0.11 0.01 -0.05 0.21 0.02 0.06 38 1 0.01 0.16 -0.14 0.02 -0.01 0.04 0.04 -0.00 0.01 39 1 0.05 -0.09 -0.14 0.01 0.02 0.02 0.03 0.01 0.02 40 1 -0.04 0.02 0.19 0.02 0.00 -0.02 0.03 0.00 0.00 41 1 -0.06 0.28 0.18 0.04 -0.02 0.01 0.06 -0.01 0.00 42 1 0.09 0.01 -0.06 -0.17 -0.09 0.20 0.13 -0.05 0.05 43 1 0.01 0.02 0.02 0.09 -0.13 -0.12 0.01 -0.10 -0.04 25 26 27 A A A Frequencies -- 372.9763 398.5590 404.4134 Red. masses -- 8.2032 4.0341 2.9617 Frc consts -- 0.6724 0.3776 0.2854 IR Inten -- 1.4677 13.1093 0.0098 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 2 9 0.09 -0.03 -0.17 0.07 -0.12 0.09 0.00 -0.00 0.00 3 9 -0.09 0.05 0.19 -0.05 -0.08 -0.00 0.00 0.00 0.00 4 8 -0.00 0.01 -0.00 0.09 -0.09 0.15 -0.00 -0.01 0.01 5 1 -0.00 0.02 0.05 0.10 -0.15 -0.17 -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 0.01 -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 0.00 0.05 -0.16 0.04 -0.01 0.01 -0.00 14 6 0.02 0.00 0.00 0.02 -0.05 0.00 -0.00 -0.00 -0.00 15 6 0.11 0.02 -0.09 0.03 0.00 -0.04 -0.00 -0.00 -0.00 16 6 -0.10 0.01 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 0.20 -0.05 0.16 -0.10 -0.00 0.01 -0.00 19 6 0.32 -0.08 -0.21 -0.04 0.10 -0.04 0.00 0.00 0.00 20 6 0.31 -0.00 -0.16 -0.02 0.01 -0.08 0.00 -0.00 -0.00 21 6 0.05 -0.00 0.01 0.01 -0.02 -0.02 0.00 -0.00 0.00 22 6 0.00 0.00 -0.00 0.00 0.00 -0.00 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 -0.02 -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 0.00 -0.02 0.00 0.21 0.03 0.04 31 6 -0.01 0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 32 1 0.02 0.01 0.02 0.05 -0.09 -0.05 -0.00 0.00 0.00 33 1 -0.03 0.00 0.01 -0.06 0.10 0.12 0.01 -0.01 -0.01 34 1 -0.10 0.01 0.09 -0.16 0.12 -0.11 0.00 0.00 -0.01 35 1 -0.48 0.06 0.37 -0.00 0.18 -0.11 -0.00 0.01 0.00 36 1 0.08 -0.00 0.02 0.00 -0.02 -0.04 0.00 -0.00 -0.00 37 1 0.03 0.01 0.01 0.00 0.01 -0.00 0.04 -0.00 0.00 38 1 0.00 -0.01 0.01 -0.00 -0.01 0.02 -0.46 -0.06 -0.09 39 1 0.00 0.00 0.01 0.00 0.01 0.01 0.42 0.05 0.08 40 1 0.01 -0.00 -0.01 0.01 -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 0.05 0.09 42 1 0.00 0.01 -0.01 0.26 -0.28 0.37 -0.03 0.02 -0.03 43 1 0.03 0.01 -0.01 -0.08 -0.49 -0.18 0.01 0.04 0.01 28 29 30 A A A Frequencies -- 410.0411 448.7424 449.7386 Red. masses -- 2.5980 5.5405 8.5847 Frc consts -- 0.2574 0.6574 1.0230 IR Inten -- 1.2255 10.9195 123.7837 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 -0.00 0.01 -0.00 2 9 0.03 -0.08 0.06 -0.02 -0.03 -0.02 0.18 0.23 0.20 3 9 0.01 -0.01 -0.00 0.02 0.02 0.01 -0.22 -0.12 -0.22 4 8 -0.03 -0.10 0.08 0.05 -0.02 -0.04 -0.06 -0.00 -0.06 5 1 -0.03 -0.10 -0.02 0.06 -0.09 -0.35 -0.08 0.12 -0.50 6 7 -0.01 0.02 -0.02 -0.02 -0.01 -0.03 0.01 0.00 -0.01 7 7 0.02 -0.03 0.05 0.04 0.00 -0.03 -0.00 -0.01 0.00 8 7 0.03 -0.05 0.02 0.03 0.01 -0.01 -0.00 -0.01 -0.00 9 7 -0.03 0.01 -0.01 0.02 -0.11 0.18 0.01 -0.01 0.03 10 7 0.01 0.00 0.01 0.07 0.03 -0.05 0.02 -0.00 -0.01 11 6 -0.02 0.02 0.02 -0.01 -0.01 -0.04 0.00 0.00 -0.00 12 6 0.03 -0.04 -0.02 0.04 0.01 -0.02 -0.00 -0.01 -0.01 13 6 -0.10 0.14 -0.05 -0.02 -0.04 0.02 0.01 0.04 0.00 14 6 -0.04 -0.09 -0.01 -0.05 -0.00 0.05 0.01 -0.01 -0.00 15 6 -0.02 -0.02 -0.00 -0.05 0.00 0.05 0.04 -0.11 0.02 16 6 0.02 0.06 -0.07 0.04 0.03 -0.04 0.05 -0.16 0.12 17 6 -0.01 0.08 -0.03 -0.02 0.01 -0.03 0.11 0.06 0.27 18 6 -0.03 0.09 -0.02 -0.03 0.01 -0.00 -0.03 0.02 0.09 19 6 0.02 0.02 -0.00 0.05 -0.04 -0.02 0.07 0.16 -0.14 20 6 0.01 -0.01 -0.01 -0.01 0.00 0.04 -0.06 -0.13 -0.24 21 6 0.10 -0.04 0.01 -0.07 -0.01 0.10 -0.03 -0.02 0.01 22 6 0.01 0.00 0.00 0.03 0.00 0.14 0.01 -0.01 0.02 23 6 0.03 0.01 -0.01 0.11 -0.15 0.02 0.02 -0.01 -0.00 24 6 -0.03 0.01 -0.01 -0.06 -0.15 0.10 -0.02 -0.01 0.02 25 6 -0.02 -0.01 -0.00 -0.18 0.11 -0.03 -0.05 0.01 0.00 26 6 0.02 -0.00 0.01 0.00 0.11 -0.06 -0.00 0.01 0.00 27 6 0.00 0.00 0.00 0.11 0.01 -0.03 0.03 0.00 0.01 28 6 -0.02 0.00 -0.00 -0.05 -0.03 -0.03 -0.01 -0.01 -0.01 29 6 0.03 0.00 0.00 0.08 0.09 0.07 0.02 0.02 0.01 30 6 -0.00 -0.01 -0.00 -0.02 0.17 0.01 -0.00 0.02 0.00 31 6 -0.03 0.00 -0.00 -0.14 -0.14 -0.04 -0.04 -0.02 -0.02 32 1 -0.05 0.06 0.04 -0.03 -0.02 -0.05 -0.00 0.01 0.00 33 1 0.06 -0.07 -0.07 0.07 0.01 -0.01 -0.00 -0.01 -0.02 34 1 -0.00 0.06 -0.12 0.08 0.03 -0.09 0.00 -0.15 -0.06 35 1 -0.03 0.14 0.01 -0.03 0.06 0.03 -0.18 -0.25 0.03 36 1 0.25 -0.03 0.00 -0.11 -0.01 0.07 -0.08 -0.02 -0.02 37 1 0.08 0.02 0.00 0.20 -0.25 -0.10 0.03 -0.02 -0.01 38 1 0.05 -0.00 0.02 0.12 0.14 -0.16 0.03 0.01 -0.01 39 1 0.01 0.01 0.01 0.25 -0.01 -0.04 0.06 0.01 0.01 40 1 0.06 0.01 0.00 0.20 0.09 0.21 0.06 0.02 0.03 41 1 0.01 -0.01 -0.00 0.07 0.22 0.06 0.03 0.02 0.01 42 1 -0.43 0.28 -0.37 0.05 -0.07 0.11 -0.08 0.08 -0.09 43 1 0.11 0.53 0.17 -0.08 -0.13 -0.03 0.09 0.14 0.04 31 32 33 A A A Frequencies -- 457.4272 481.7555 488.1621 Red. masses -- 5.6000 4.3281 1.2243 Frc consts -- 0.6904 0.5918 0.1719 IR Inten -- 0.5822 15.3123 23.3018 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.05 -0.04 0.01 -0.03 0.01 -0.01 0.00 -0.01 2 9 0.00 -0.00 0.02 -0.02 0.01 -0.01 0.01 0.02 0.02 3 9 -0.01 -0.02 -0.02 0.04 0.00 -0.03 -0.01 -0.03 -0.01 4 8 0.00 -0.03 -0.03 0.05 -0.00 0.04 0.02 -0.01 -0.02 5 1 0.01 -0.05 0.04 0.07 -0.07 -0.53 0.04 -0.13 0.96 6 7 -0.01 -0.00 -0.01 -0.02 -0.01 -0.00 -0.01 -0.00 0.01 7 7 0.02 -0.00 -0.01 0.03 0.00 -0.00 0.01 0.01 -0.00 8 7 0.01 0.00 -0.00 0.02 0.01 0.00 0.00 0.01 -0.00 9 7 -0.09 -0.07 0.09 0.01 0.05 -0.06 0.00 -0.00 -0.00 10 7 -0.10 -0.00 -0.06 -0.00 -0.01 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 0.00 0.01 0.01 0.01 0.01 13 6 -0.01 -0.00 0.00 -0.05 -0.05 -0.01 -0.02 -0.02 -0.00 14 6 -0.01 -0.03 0.05 -0.05 0.02 -0.01 -0.01 -0.01 0.00 15 6 -0.05 -0.01 0.05 -0.22 0.04 0.15 -0.04 0.02 0.01 16 6 0.04 0.02 -0.04 0.13 -0.01 -0.07 0.03 -0.00 -0.01 17 6 0.01 0.03 -0.02 0.01 -0.02 -0.01 0.05 0.00 -0.01 18 6 -0.05 0.04 -0.00 -0.09 -0.02 0.09 -0.04 0.01 0.01 19 6 0.05 -0.01 -0.05 0.23 0.01 -0.16 0.02 0.02 -0.04 20 6 -0.03 -0.01 -0.00 -0.19 0.06 0.13 -0.03 0.02 -0.01 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 -0.02 -0.03 0.01 0.01 0.00 23 6 -0.13 -0.10 -0.04 -0.00 0.07 -0.01 0.02 -0.01 0.00 24 6 0.06 -0.08 0.08 0.00 0.06 -0.04 0.01 -0.01 -0.01 25 6 0.26 0.11 0.06 0.00 -0.04 -0.01 -0.01 -0.00 -0.02 26 6 0.02 0.07 -0.03 -0.00 -0.03 0.01 -0.00 0.01 -0.01 27 6 -0.16 -0.02 -0.06 0.00 -0.00 0.01 0.01 0.00 -0.01 28 6 0.10 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.00 0.00 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 -0.05 -0.00 -0.00 -0.00 -0.01 31 6 0.27 -0.04 0.05 -0.01 0.05 0.00 -0.02 -0.00 0.01 32 1 -0.02 -0.00 -0.01 -0.03 -0.01 -0.01 -0.00 -0.01 -0.00 33 1 0.03 0.00 -0.00 0.05 0.01 0.02 0.01 0.01 0.01 34 1 0.06 0.02 -0.08 0.38 -0.02 -0.21 0.02 0.00 0.08 35 1 -0.11 0.05 0.04 -0.21 -0.02 0.17 -0.12 -0.02 0.05 36 1 0.18 -0.01 0.09 0.07 -0.00 0.04 -0.00 0.00 -0.03 37 1 -0.18 -0.17 -0.14 -0.03 0.11 0.04 0.04 -0.02 -0.00 38 1 -0.14 0.06 -0.14 -0.00 -0.04 0.05 0.00 0.01 -0.01 39 1 -0.39 -0.07 -0.13 0.01 0.01 0.02 0.03 -0.00 -0.01 40 1 -0.42 -0.01 0.02 0.02 -0.02 -0.05 0.03 0.00 -0.00 41 1 -0.19 0.11 -0.01 0.01 -0.06 -0.01 0.00 0.01 0.00 42 1 -0.04 0.01 -0.00 0.09 -0.11 0.13 -0.01 -0.03 0.03 43 1 0.02 0.02 0.00 -0.18 -0.20 -0.05 -0.04 -0.05 -0.01 34 35 36 A A A Frequencies -- 538.1334 542.0376 555.2537 Red. masses -- 5.8650 7.6121 6.6768 Frc consts -- 1.0007 1.3177 1.2128 IR Inten -- 326.4332 24.5099 6.7828 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.01 -0.04 -0.03 0.16 0.13 -0.08 -0.03 -0.01 2 9 -0.04 0.04 -0.04 -0.02 0.02 -0.02 0.02 0.00 0.02 3 9 0.06 -0.05 0.10 0.02 -0.03 0.05 -0.00 0.03 -0.00 4 8 0.06 -0.10 0.08 0.02 -0.04 0.04 0.05 0.01 -0.01 5 1 0.09 -0.27 -0.18 0.03 -0.09 -0.36 0.08 -0.15 -0.04 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 0.02 -0.17 -0.01 -0.03 10 7 0.03 -0.04 -0.10 -0.07 0.11 0.24 -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 0.01 0.00 0.00 0.03 0.00 0.00 13 6 -0.13 -0.03 -0.03 -0.05 -0.01 -0.01 -0.13 -0.03 -0.02 14 6 -0.10 -0.03 -0.05 -0.04 -0.02 -0.02 -0.11 0.04 -0.05 15 6 -0.01 0.16 -0.08 -0.00 0.08 -0.03 -0.03 -0.02 -0.03 16 6 0.02 -0.06 0.09 0.01 -0.02 0.05 0.01 -0.04 -0.02 17 6 0.08 -0.14 0.02 0.04 -0.07 0.01 -0.01 -0.01 0.03 18 6 0.03 -0.15 0.04 0.02 -0.07 0.01 0.03 -0.01 0.03 19 6 -0.13 0.27 -0.06 -0.07 0.12 -0.03 -0.01 0.01 0.05 20 6 0.05 0.20 -0.15 0.03 0.09 -0.07 0.06 -0.02 -0.03 21 6 0.05 -0.06 -0.01 0.02 -0.04 0.00 0.01 0.07 -0.00 22 6 -0.06 -0.03 -0.01 -0.04 -0.02 0.01 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 0.03 0.04 0.02 -0.12 -0.06 -0.17 -0.01 -0.04 25 6 -0.02 0.03 0.09 0.05 -0.06 -0.21 -0.02 -0.01 -0.01 26 6 -0.02 -0.01 0.09 0.04 0.03 -0.21 0.11 0.01 0.02 27 6 -0.01 -0.02 0.08 0.03 0.05 -0.20 -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 0.05 0.05 0.03 -0.12 -0.12 -0.09 -0.02 -0.02 30 6 -0.02 0.05 0.06 0.05 -0.10 -0.15 0.11 0.01 0.02 31 6 0.02 -0.02 -0.10 -0.04 0.01 0.24 0.28 0.04 0.06 32 1 -0.03 -0.01 -0.01 -0.01 -0.00 -0.00 -0.03 -0.01 -0.01 33 1 0.07 0.01 0.01 0.03 0.00 0.00 0.06 0.00 0.01 34 1 0.06 -0.06 0.31 0.03 -0.02 0.12 0.01 -0.04 -0.01 35 1 -0.08 -0.38 -0.03 -0.04 -0.19 -0.02 0.09 -0.02 -0.02 36 1 0.32 -0.06 0.05 0.16 -0.04 0.04 -0.33 0.06 -0.08 37 1 0.05 0.02 -0.03 0.01 -0.17 0.01 0.26 0.02 0.07 38 1 -0.02 -0.01 0.05 0.03 0.02 -0.14 0.28 0.03 0.06 39 1 -0.04 0.04 0.13 0.07 -0.09 -0.31 -0.01 -0.00 -0.01 40 1 -0.03 0.04 0.12 0.06 -0.08 -0.29 0.01 -0.00 -0.01 41 1 -0.02 0.03 0.04 0.03 -0.05 -0.11 0.27 0.03 0.05 42 1 -0.14 -0.04 0.03 -0.06 -0.01 0.00 -0.03 -0.08 0.09 43 1 -0.18 -0.05 -0.01 -0.06 -0.01 -0.00 -0.27 -0.15 -0.03 37 38 39 A A A Frequencies -- 563.5782 572.3564 576.7795 Red. masses -- 4.0214 7.1094 3.5954 Frc consts -- 0.7525 1.3722 0.7047 IR Inten -- 36.3333 4.0875 28.9473 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.06 0.01 -0.00 0.05 -0.00 0.02 0.01 -0.00 2 9 -0.02 -0.01 0.06 -0.01 0.00 -0.00 -0.03 -0.00 -0.00 3 9 -0.06 0.04 -0.01 -0.00 -0.01 0.00 -0.01 -0.01 0.01 4 8 0.07 0.06 -0.04 -0.01 0.00 0.00 -0.03 -0.01 0.01 5 1 0.11 -0.13 -0.20 -0.01 0.03 -0.02 -0.05 0.10 -0.04 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 0.01 0.04 0.01 0.02 -0.04 0.00 0.09 0.01 0.01 10 7 0.01 0.01 0.02 -0.01 -0.14 0.06 -0.08 0.00 -0.03 11 6 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 0.01 0.00 0.01 12 6 0.05 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 13 6 -0.13 -0.03 -0.00 0.02 0.01 0.01 0.09 0.02 0.01 14 6 -0.11 0.06 0.01 0.02 -0.00 0.02 0.07 -0.02 0.02 15 6 -0.09 -0.06 0.04 -0.00 0.00 0.02 -0.01 0.01 0.04 16 6 -0.08 -0.01 -0.00 -0.01 0.01 0.01 -0.05 0.03 0.04 17 6 0.22 0.02 -0.15 0.04 -0.00 -0.03 0.13 -0.01 -0.10 18 6 -0.01 0.04 0.06 -0.02 0.00 -0.01 -0.04 0.01 0.00 19 6 -0.02 -0.06 0.10 -0.01 -0.01 -0.01 0.01 -0.01 -0.03 20 6 0.18 -0.10 -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 -0.01 22 6 -0.08 0.04 -0.01 -0.01 -0.04 0.00 -0.13 -0.03 -0.03 23 6 -0.02 0.02 -0.01 0.00 -0.03 0.02 0.01 0.01 0.00 24 6 0.02 0.02 -0.01 -0.00 -0.03 0.00 0.01 0.01 0.00 25 6 0.02 -0.01 -0.01 -0.03 0.12 -0.06 -0.15 -0.03 -0.02 26 6 -0.01 -0.01 -0.02 -0.00 0.12 -0.03 0.04 -0.01 0.02 27 6 0.02 0.00 -0.02 -0.00 -0.21 0.12 -0.02 0.02 -0.01 28 6 0.03 0.01 0.01 -0.03 -0.17 0.06 -0.20 -0.01 -0.05 29 6 0.02 -0.01 -0.01 0.02 -0.25 0.03 -0.03 0.03 -0.00 30 6 -0.01 -0.02 -0.01 0.01 0.10 -0.07 0.05 -0.00 0.03 31 6 -0.05 0.01 0.01 0.01 0.52 -0.17 0.24 -0.03 0.06 32 1 -0.04 -0.01 -0.02 0.00 0.00 -0.00 0.02 0.00 0.01 33 1 0.10 0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.00 -0.01 34 1 -0.39 -0.00 0.08 -0.06 0.02 0.04 -0.17 0.04 0.10 35 1 -0.34 0.10 0.34 -0.09 0.00 0.05 -0.27 0.01 0.17 36 1 0.27 0.10 0.13 -0.02 -0.03 0.04 0.06 -0.04 0.01 37 1 -0.03 0.05 0.03 0.01 -0.07 -0.03 -0.07 0.01 -0.01 38 1 -0.06 -0.02 -0.02 0.09 0.16 -0.21 0.40 0.03 0.11 39 1 -0.02 -0.01 -0.03 0.09 -0.36 0.01 0.32 0.09 0.08 40 1 -0.02 -0.01 -0.03 0.03 -0.28 0.23 0.30 0.07 0.05 41 1 -0.06 -0.02 -0.02 0.02 0.26 0.07 0.40 0.02 0.08 42 1 0.03 -0.10 0.13 0.01 0.01 -0.01 0.03 0.04 -0.05 43 1 -0.29 -0.19 -0.03 0.04 0.02 0.01 0.16 0.08 0.02 40 41 42 A A A Frequencies -- 583.7248 597.9945 631.8094 Red. masses -- 3.7187 7.5594 8.7396 Frc consts -- 0.7465 1.5927 2.0555 IR Inten -- 20.2157 51.4646 284.6229 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.06 0.00 0.01 -0.10 -0.09 -0.01 0.21 0.01 2 9 -0.05 -0.01 -0.01 -0.02 0.09 -0.02 0.06 0.11 0.08 3 9 -0.00 -0.01 0.01 0.03 -0.09 0.07 0.00 -0.02 0.03 4 8 -0.05 -0.02 0.03 -0.02 -0.06 -0.05 0.04 0.11 0.05 5 1 -0.09 0.16 -0.17 -0.03 -0.02 -0.14 0.06 -0.01 0.03 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 0.04 -0.01 -0.03 0.07 -0.00 0.02 8 7 0.01 -0.00 -0.00 -0.03 0.00 0.00 -0.07 -0.00 -0.01 9 7 -0.07 -0.05 -0.05 -0.06 0.18 0.06 0.07 -0.15 -0.21 10 7 0.04 0.00 -0.02 -0.01 0.02 0.07 0.01 -0.02 -0.07 11 6 0.01 0.01 0.02 -0.00 -0.01 -0.04 -0.02 0.00 0.01 12 6 -0.05 -0.00 0.01 0.04 0.01 -0.03 0.08 -0.01 0.02 13 6 0.11 0.02 -0.01 0.03 0.02 0.10 -0.12 -0.00 -0.05 14 6 0.10 -0.02 -0.02 0.01 -0.06 0.21 -0.07 0.08 -0.02 15 6 -0.03 0.02 0.05 0.05 0.09 0.17 -0.05 0.03 0.09 16 6 -0.08 0.03 0.06 0.09 0.15 0.10 0.08 0.08 0.02 17 6 0.21 -0.03 -0.16 0.03 0.00 -0.00 -0.02 0.05 0.06 18 6 -0.06 -0.00 0.03 -0.13 -0.05 -0.20 -0.07 -0.03 -0.17 19 6 0.03 0.03 -0.04 -0.16 -0.16 -0.11 -0.11 -0.31 -0.01 20 6 -0.03 0.03 -0.00 0.07 0.04 -0.09 0.13 -0.06 -0.03 21 6 -0.02 -0.06 -0.06 -0.09 -0.09 0.18 0.04 -0.15 -0.01 22 6 0.21 -0.05 0.02 0.07 0.01 0.19 0.03 -0.32 -0.15 23 6 0.02 -0.01 0.02 0.02 0.13 -0.07 -0.02 0.02 0.06 24 6 -0.03 -0.02 -0.00 -0.01 0.11 -0.03 0.00 0.02 -0.05 25 6 0.07 0.01 0.03 0.03 -0.03 -0.03 -0.01 -0.02 0.03 26 6 -0.01 -0.00 0.03 0.02 -0.04 -0.07 -0.01 -0.02 0.08 27 6 -0.01 0.01 0.02 0.01 0.01 -0.08 -0.01 0.02 0.07 28 6 0.09 0.02 0.01 0.02 0.02 0.01 -0.00 0.02 -0.01 29 6 -0.00 0.02 0.01 0.01 -0.02 -0.03 -0.01 0.05 0.04 30 6 -0.02 0.00 0.01 0.01 -0.05 -0.02 -0.01 -0.02 0.07 31 6 -0.08 -0.05 -0.03 -0.03 0.05 0.04 0.02 -0.05 -0.04 32 1 0.03 0.01 0.02 -0.02 -0.01 -0.05 -0.03 0.00 0.01 33 1 -0.11 0.00 0.01 0.10 -0.01 -0.05 0.22 -0.01 0.04 34 1 -0.27 0.04 0.17 0.11 0.15 0.13 0.14 0.08 -0.04 35 1 -0.42 -0.01 0.29 -0.15 -0.13 -0.23 -0.02 -0.01 -0.19 36 1 -0.34 -0.07 -0.12 -0.32 -0.09 0.09 -0.03 -0.19 0.28 37 1 0.04 -0.04 -0.01 -0.03 0.22 0.04 0.04 -0.04 -0.02 38 1 -0.19 -0.03 -0.01 -0.02 -0.05 -0.05 -0.02 -0.03 0.12 39 1 -0.19 0.01 0.00 -0.02 -0.02 -0.11 -0.03 0.08 0.12 40 1 -0.17 0.00 -0.01 -0.02 -0.02 -0.10 -0.01 0.05 0.05 41 1 -0.17 -0.03 -0.03 -0.02 -0.06 -0.03 0.00 -0.04 0.04 42 1 0.04 0.05 -0.08 -0.08 0.07 -0.00 0.05 -0.08 0.07 43 1 0.19 0.10 0.01 0.20 0.14 0.08 -0.29 -0.17 -0.08 43 44 45 A A A Frequencies -- 649.6682 660.3391 662.9977 Red. masses -- 6.7572 4.1447 6.7553 Frc consts -- 1.6803 1.0648 1.7495 IR Inten -- 511.5018 47.4423 44.1284 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.07 0.06 0.00 0.01 0.00 -0.00 -0.02 0.03 2 9 0.06 0.12 0.08 0.02 0.03 0.03 0.02 0.03 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 -0.07 0.01 0.01 0.01 0.01 -0.00 -0.03 0.00 5 1 0.02 -0.10 -0.29 0.03 -0.08 0.02 -0.01 0.00 -0.11 6 7 0.01 0.01 0.03 0.13 -0.01 -0.01 -0.07 0.01 0.02 7 7 -0.03 0.01 0.01 -0.16 -0.01 -0.06 0.08 0.01 0.04 8 7 0.05 -0.00 -0.00 0.27 0.00 0.07 -0.13 -0.00 -0.04 9 7 -0.02 -0.03 0.02 0.09 -0.00 0.02 -0.01 -0.05 0.03 10 7 0.00 0.01 -0.03 0.00 -0.02 0.00 0.01 -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 -0.03 0.00 0.02 -0.18 0.01 -0.06 0.09 -0.00 0.04 13 6 -0.06 -0.03 -0.07 -0.02 0.01 0.06 -0.02 -0.02 -0.06 14 6 -0.00 -0.03 -0.10 -0.06 0.02 -0.02 0.03 -0.02 -0.04 15 6 0.08 0.04 -0.02 -0.02 0.01 0.00 0.09 0.00 -0.06 16 6 -0.00 0.08 0.08 0.01 0.01 -0.00 -0.03 0.02 0.03 17 6 0.07 0.01 0.02 0.00 0.01 0.01 0.04 0.00 -0.01 18 6 -0.13 -0.06 -0.15 -0.02 -0.01 -0.03 -0.05 -0.02 -0.03 19 6 -0.05 -0.24 -0.12 -0.02 -0.06 -0.01 0.01 -0.06 -0.05 20 6 -0.08 0.04 0.07 0.02 -0.00 -0.00 -0.08 0.02 0.06 21 6 0.04 0.23 -0.16 -0.01 0.00 0.00 0.02 0.10 -0.07 22 6 -0.01 0.24 -0.10 -0.04 -0.01 -0.01 -0.00 0.10 -0.03 23 6 -0.01 -0.09 0.03 0.01 -0.01 0.01 0.01 -0.09 0.02 24 6 0.04 -0.08 0.02 -0.15 -0.02 -0.03 0.03 -0.06 0.02 25 6 -0.01 0.04 -0.01 0.01 -0.02 0.01 0.00 -0.06 0.02 26 6 -0.04 0.12 0.08 0.06 -0.06 -0.04 0.05 -0.21 -0.17 27 6 -0.02 -0.01 0.13 -0.01 0.00 -0.08 0.05 0.03 -0.25 28 6 -0.01 -0.03 0.01 0.03 0.02 0.00 -0.01 0.05 -0.02 29 6 0.02 -0.07 -0.05 -0.04 0.05 0.05 -0.06 0.18 0.19 30 6 0.01 0.05 -0.11 0.02 -0.02 0.09 -0.06 -0.05 0.29 31 6 0.01 -0.10 0.02 -0.01 0.07 -0.03 -0.01 0.23 -0.10 32 1 0.01 -0.00 0.02 -0.01 -0.00 -0.03 0.02 -0.00 0.03 33 1 -0.11 0.02 0.03 -0.63 0.00 -0.16 0.31 0.01 0.10 34 1 -0.02 0.09 0.09 0.01 0.01 0.00 -0.09 0.02 0.06 35 1 -0.20 -0.13 -0.13 -0.01 -0.02 -0.04 -0.08 -0.04 -0.02 36 1 0.18 0.26 -0.34 0.17 0.00 0.07 0.05 0.11 -0.15 37 1 -0.11 -0.10 0.02 0.38 0.00 0.07 -0.08 -0.14 -0.06 38 1 -0.01 0.13 0.04 -0.05 -0.08 -0.04 0.06 -0.22 -0.11 39 1 0.01 -0.03 0.11 -0.13 0.00 -0.09 0.06 0.06 -0.22 40 1 0.04 -0.07 0.00 -0.15 0.04 0.01 -0.04 0.19 0.16 41 1 0.02 0.09 -0.08 -0.06 -0.04 0.07 -0.04 -0.07 0.27 42 1 -0.13 -0.01 -0.07 -0.02 -0.00 0.12 -0.04 -0.01 -0.10 43 1 -0.07 0.03 -0.02 -0.14 -0.00 0.14 0.04 0.01 -0.08 46 47 48 A A A Frequencies -- 663.7333 691.4023 691.9547 Red. masses -- 3.3039 4.2303 4.7014 Frc consts -- 0.8576 1.1915 1.3263 IR Inten -- 1.1949 51.3277 1.0644 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.00 0.00 0.01 -0.02 0.01 0.02 -0.02 2 9 -0.00 -0.00 -0.00 0.01 0.01 0.02 0.02 0.02 0.03 3 9 -0.00 0.00 0.01 0.02 0.00 -0.01 0.02 0.01 -0.01 4 8 0.00 -0.01 0.00 0.01 0.02 0.00 0.02 0.04 0.01 5 1 0.01 -0.02 -0.03 0.03 -0.04 -0.01 0.04 -0.06 -0.02 6 7 0.05 -0.00 0.01 0.22 -0.01 0.02 -0.17 -0.01 -0.08 7 7 -0.07 0.00 -0.02 0.19 -0.00 0.01 -0.16 -0.02 -0.06 8 7 0.12 -0.00 0.02 -0.05 0.00 0.00 0.07 0.01 0.05 9 7 -0.17 -0.03 -0.04 -0.03 0.01 -0.01 -0.05 0.01 -0.01 10 7 -0.00 -0.01 0.00 -0.00 0.00 0.01 -0.00 0.01 0.01 11 6 0.00 0.00 -0.00 -0.23 -0.01 -0.06 0.20 -0.01 -0.01 12 6 -0.08 0.00 -0.02 -0.09 0.01 -0.03 0.08 0.01 -0.03 13 6 -0.02 -0.01 -0.01 -0.07 -0.00 0.05 -0.09 0.02 0.09 14 6 -0.02 0.00 -0.02 -0.04 0.02 0.01 -0.07 0.03 0.01 15 6 -0.07 0.01 0.04 0.17 -0.01 -0.15 0.20 -0.01 -0.19 16 6 0.03 -0.01 -0.02 -0.05 -0.01 0.02 -0.07 -0.02 0.02 17 6 -0.02 -0.00 0.02 0.05 0.00 -0.03 0.06 0.00 -0.03 18 6 0.02 -0.00 -0.01 -0.04 -0.00 0.03 -0.05 -0.01 0.03 19 6 -0.03 0.01 0.02 0.05 -0.03 -0.03 0.06 -0.04 -0.04 20 6 0.06 -0.00 -0.04 -0.13 0.02 0.10 -0.16 0.02 0.12 21 6 0.04 0.01 0.02 0.00 -0.04 0.06 0.01 -0.06 0.08 22 6 0.07 -0.00 0.01 0.02 -0.06 0.03 0.03 -0.09 0.05 23 6 -0.02 -0.01 -0.01 -0.01 0.03 -0.00 -0.01 0.04 -0.00 24 6 0.28 0.02 0.06 0.04 0.03 0.01 0.06 0.04 0.02 25 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 26 6 -0.08 -0.04 -0.04 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 27 6 0.06 0.01 -0.02 0.01 -0.00 0.00 0.01 -0.00 0.01 28 6 -0.07 -0.00 -0.02 -0.01 -0.00 -0.00 -0.02 -0.00 -0.01 29 6 0.04 0.03 0.03 0.01 -0.01 -0.01 0.02 -0.01 -0.02 30 6 -0.07 -0.01 0.02 -0.01 -0.00 -0.02 -0.01 -0.00 -0.03 31 6 0.00 0.03 -0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.01 32 1 -0.01 -0.00 -0.01 -0.66 -0.00 -0.14 0.55 -0.00 0.06 33 1 -0.28 0.01 -0.05 -0.31 0.01 -0.07 0.25 -0.02 -0.04 34 1 0.09 -0.01 -0.05 -0.28 -0.00 0.13 -0.35 -0.01 0.15 35 1 0.02 -0.01 -0.02 0.02 -0.00 -0.02 0.03 -0.01 -0.03 36 1 -0.17 0.00 -0.03 0.09 -0.05 0.16 0.13 -0.07 0.22 37 1 -0.69 -0.06 -0.16 -0.07 0.03 -0.01 -0.11 0.05 -0.01 38 1 0.12 -0.01 0.00 0.01 0.00 -0.00 0.02 0.00 -0.00 39 1 0.27 0.04 0.03 0.04 0.00 0.01 0.06 0.00 0.01 40 1 0.25 0.06 0.07 0.05 -0.00 -0.01 0.07 -0.00 -0.01 41 1 0.09 0.00 0.05 0.01 -0.01 -0.02 0.02 -0.01 -0.03 42 1 -0.02 -0.01 0.03 -0.06 -0.01 0.05 -0.09 0.01 0.15 43 1 -0.07 -0.01 0.03 -0.09 -0.02 0.05 -0.15 -0.01 0.11 49 50 51 A A A Frequencies -- 735.5052 741.0366 772.5497 Red. masses -- 2.2985 6.0725 2.7156 Frc consts -- 0.7326 1.9647 0.9549 IR Inten -- 22.6490 126.4875 23.9951 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.02 0.03 0.06 0.00 0.00 0.00 2 9 -0.00 -0.00 -0.00 -0.05 -0.05 -0.08 0.03 0.02 0.04 3 9 -0.00 -0.00 -0.00 -0.05 -0.05 -0.05 0.05 0.05 0.06 4 8 -0.00 -0.00 -0.00 -0.01 -0.08 -0.07 -0.01 -0.00 0.00 5 1 -0.00 -0.00 -0.01 0.00 -0.13 -0.05 -0.02 0.03 0.00 6 7 0.00 -0.00 -0.00 0.01 -0.03 -0.12 0.00 -0.01 -0.02 7 7 0.00 -0.00 -0.00 0.04 -0.04 -0.08 0.01 -0.01 -0.01 8 7 -0.01 0.00 0.00 -0.07 0.02 0.09 -0.03 0.00 0.01 9 7 -0.00 -0.00 -0.00 0.02 -0.11 -0.14 -0.05 -0.00 -0.01 10 7 -0.01 -0.00 -0.01 0.02 -0.02 -0.06 0.01 0.00 -0.00 11 6 0.00 -0.00 -0.00 0.01 -0.04 -0.10 0.00 -0.01 -0.02 12 6 0.00 0.00 -0.00 0.02 0.05 -0.08 0.00 0.01 -0.01 13 6 0.01 0.00 0.01 -0.04 0.04 0.35 0.05 0.03 0.08 14 6 0.00 -0.00 0.00 -0.02 -0.06 0.16 0.00 -0.00 0.00 15 6 -0.01 0.00 0.01 0.07 0.01 0.10 -0.07 -0.04 -0.03 16 6 0.00 0.00 0.00 0.04 0.08 0.06 -0.04 -0.09 -0.05 17 6 -0.00 0.00 0.00 -0.02 -0.01 -0.00 0.00 0.01 0.00 18 6 0.00 0.00 -0.00 0.04 0.02 0.03 -0.02 0.01 -0.04 19 6 -0.00 0.00 0.00 0.02 0.07 0.02 -0.02 0.01 -0.03 20 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.02 21 6 -0.02 0.01 -0.01 -0.01 0.22 -0.01 -0.02 -0.01 -0.02 22 6 0.03 0.01 0.00 0.06 0.03 -0.13 0.04 0.01 0.01 23 6 -0.12 -0.01 -0.03 0.02 -0.04 0.01 -0.15 -0.01 -0.03 24 6 0.01 -0.00 -0.00 0.02 -0.03 -0.08 0.15 0.01 0.03 25 6 0.16 0.02 0.03 -0.00 -0.02 -0.04 -0.13 -0.02 -0.03 26 6 -0.08 -0.01 -0.02 -0.01 0.05 0.04 0.03 0.01 0.01 27 6 0.10 0.01 0.02 -0.02 0.04 0.04 -0.07 -0.01 -0.02 28 6 -0.18 -0.02 -0.03 0.01 0.01 0.02 0.12 0.02 0.03 29 6 0.09 0.01 0.02 -0.02 -0.01 0.05 -0.07 -0.01 -0.01 30 6 -0.10 -0.01 -0.02 -0.00 -0.03 0.06 0.03 0.00 0.01 31 6 0.05 0.01 0.01 0.01 -0.02 -0.04 -0.04 -0.00 -0.01 32 1 -0.00 0.00 -0.00 -0.02 -0.00 -0.10 -0.01 0.01 -0.01 33 1 0.01 -0.00 -0.00 0.13 -0.02 -0.17 0.07 -0.01 -0.03 34 1 0.02 0.00 -0.01 0.13 0.08 0.08 -0.03 -0.09 -0.15 35 1 -0.01 0.00 0.01 -0.00 0.05 0.07 -0.07 -0.05 -0.04 36 1 0.06 0.01 -0.00 0.25 0.23 -0.02 0.17 -0.00 0.00 37 1 0.79 0.04 0.17 -0.11 -0.07 -0.04 0.74 0.05 0.17 38 1 -0.25 -0.03 -0.04 -0.01 0.03 0.11 0.29 0.04 0.06 39 1 0.21 0.03 0.04 -0.03 0.05 0.05 0.01 0.00 -0.00 40 1 0.24 0.03 0.05 -0.02 -0.01 0.04 0.02 0.00 0.01 41 1 -0.21 -0.02 -0.04 -0.01 0.02 0.11 0.31 0.04 0.07 42 1 0.01 0.01 0.00 -0.21 0.10 0.28 0.06 0.03 0.07 43 1 0.02 0.01 0.01 0.09 0.15 0.36 0.05 0.01 0.06 52 53 54 A A A Frequencies -- 773.7053 789.2267 809.5314 Red. masses -- 4.1236 6.7247 3.0118 Frc consts -- 1.4544 2.4679 1.1629 IR Inten -- 52.4376 18.3725 118.0205 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.01 -0.00 0.03 -0.00 0.02 0.00 2 9 -0.05 -0.04 -0.08 0.00 0.00 0.01 -0.01 -0.01 -0.01 3 9 -0.10 -0.11 -0.12 0.00 0.00 -0.00 0.05 0.04 0.05 4 8 0.02 0.01 0.01 0.00 0.04 0.01 -0.00 -0.07 -0.07 5 1 0.03 -0.05 -0.05 0.01 0.03 -0.01 0.00 -0.11 -0.06 6 7 -0.01 0.01 0.04 -0.00 0.01 0.02 -0.02 0.01 0.04 7 7 -0.02 0.02 0.02 -0.01 0.01 0.01 -0.02 0.03 0.01 8 7 0.06 -0.01 -0.03 0.02 -0.00 -0.02 0.04 -0.01 -0.04 9 7 -0.02 -0.00 -0.00 -0.02 0.14 0.03 0.04 -0.08 -0.06 10 7 0.01 0.00 0.01 0.05 -0.07 -0.18 0.00 -0.00 -0.01 11 6 -0.00 0.01 0.03 -0.00 0.01 0.02 -0.00 0.01 0.03 12 6 -0.00 -0.01 0.03 -0.00 -0.01 0.01 0.03 -0.01 0.03 13 6 -0.09 -0.05 -0.15 -0.00 -0.00 -0.06 -0.01 -0.07 -0.12 14 6 -0.01 0.01 -0.02 -0.01 0.01 0.00 -0.00 -0.01 0.12 15 6 0.14 0.08 0.07 0.00 0.00 -0.03 0.02 -0.07 0.01 16 6 0.08 0.20 0.11 0.00 -0.01 -0.01 0.02 -0.08 -0.03 17 6 -0.01 -0.02 -0.01 0.01 0.00 -0.00 0.01 0.01 -0.00 18 6 0.05 -0.01 0.09 -0.01 -0.00 0.02 -0.07 0.03 -0.01 19 6 0.05 -0.03 0.06 0.00 -0.00 0.00 -0.01 0.07 -0.04 20 6 0.00 -0.01 0.04 -0.00 0.00 0.01 -0.03 -0.01 -0.01 21 6 0.00 0.01 0.01 -0.00 -0.10 0.04 0.04 0.19 0.15 22 6 0.01 -0.00 0.00 -0.02 0.03 0.08 -0.03 -0.07 -0.04 23 6 -0.12 -0.01 -0.02 0.02 -0.10 -0.04 -0.02 0.05 0.01 24 6 0.10 0.01 0.03 0.04 -0.05 -0.14 -0.00 0.03 -0.02 25 6 -0.09 -0.01 -0.01 0.04 -0.07 -0.19 -0.01 -0.00 -0.01 26 6 0.03 -0.00 0.00 -0.03 0.31 0.01 0.00 0.01 0.01 27 6 -0.05 -0.01 -0.01 -0.03 0.24 -0.01 -0.00 0.01 0.00 28 6 0.09 0.01 0.02 -0.03 0.04 0.11 0.00 0.00 0.00 29 6 -0.05 -0.00 -0.01 -0.01 -0.19 0.15 -0.00 -0.01 0.00 30 6 0.02 0.01 0.00 -0.01 -0.21 0.20 0.00 -0.02 0.01 31 6 -0.03 -0.00 -0.00 0.03 -0.05 -0.13 0.00 -0.00 -0.00 32 1 0.01 -0.01 0.02 0.01 0.00 0.01 0.00 -0.02 0.01 33 1 -0.13 0.02 0.06 -0.05 0.00 0.02 -0.29 0.03 0.04 34 1 0.10 0.20 0.29 -0.11 -0.01 0.03 -0.38 -0.07 0.07 35 1 0.12 0.10 0.11 0.08 -0.00 -0.06 0.18 -0.05 -0.25 36 1 -0.12 0.00 0.02 -0.09 -0.11 0.04 -0.57 0.16 0.14 37 1 0.60 0.04 0.14 -0.03 -0.01 0.07 0.13 0.06 0.04 38 1 0.21 0.02 0.03 -0.11 0.26 0.29 -0.01 0.00 0.03 39 1 0.00 -0.00 -0.00 0.00 0.11 -0.13 -0.01 0.01 0.00 40 1 0.02 0.01 0.00 0.02 -0.17 -0.03 0.01 -0.01 -0.01 41 1 0.23 0.03 0.04 -0.10 0.07 0.43 0.02 -0.01 0.01 42 1 -0.11 -0.05 -0.14 0.04 -0.02 -0.05 -0.09 -0.03 -0.20 43 1 -0.09 -0.01 -0.12 -0.03 -0.04 -0.08 0.13 0.05 -0.11 55 56 57 A A A Frequencies -- 830.2823 836.5473 840.8015 Red. masses -- 1.4289 1.5528 1.3868 Frc consts -- 0.5804 0.6403 0.5776 IR Inten -- 24.7407 36.9640 14.0133 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 -0.01 -0.00 -0.00 -0.00 4 8 -0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.00 -0.01 -0.00 5 1 -0.00 -0.00 -0.01 -0.00 0.01 -0.01 0.00 -0.02 -0.00 6 7 0.04 0.00 0.01 -0.01 -0.00 -0.01 0.00 0.00 0.01 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 -0.03 0.00 0.00 0.00 -0.00 -0.00 9 7 0.01 -0.00 0.00 -0.01 0.01 0.00 0.01 -0.00 -0.00 10 7 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 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 -0.01 -0.00 0.00 13 6 -0.00 0.00 -0.01 0.03 0.03 0.03 0.01 0.00 -0.01 14 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.02 -0.01 0.00 0.01 15 6 -0.00 -0.00 0.01 -0.03 0.01 0.03 -0.00 0.00 0.00 16 6 0.02 0.00 -0.01 0.04 0.02 -0.02 0.01 0.00 -0.01 17 6 0.01 -0.00 -0.01 0.06 -0.00 -0.03 -0.01 -0.00 0.00 18 6 -0.04 -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 -0.01 -0.04 -0.05 -0.02 0.01 -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 0.00 -0.01 -0.01 -0.04 -0.00 -0.01 25 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.07 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 0.03 0.00 0.01 30 6 -0.00 0.00 -0.00 -0.00 0.02 -0.01 0.02 -0.00 0.01 31 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.00 -0.01 32 1 0.07 -0.01 0.01 -0.03 0.01 -0.00 0.00 -0.00 0.00 33 1 0.91 -0.04 0.11 -0.26 0.00 -0.05 0.03 -0.00 0.01 34 1 -0.14 0.01 0.08 -0.24 0.03 0.15 -0.06 0.00 0.03 35 1 0.21 -0.02 -0.16 0.70 -0.04 -0.52 -0.02 -0.00 0.01 36 1 -0.15 0.00 -0.03 0.13 -0.03 -0.07 0.11 0.01 0.04 37 1 0.03 -0.00 -0.00 -0.01 -0.04 -0.04 -0.00 0.01 0.02 38 1 -0.01 -0.00 -0.00 0.02 -0.01 -0.01 0.65 0.09 0.13 39 1 -0.01 -0.00 0.00 0.01 -0.00 0.02 0.61 0.08 0.12 40 1 0.00 0.00 0.00 -0.01 0.01 0.01 -0.22 -0.03 -0.05 41 1 0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.22 -0.03 -0.04 42 1 0.00 -0.00 0.01 0.08 0.01 0.05 0.02 0.00 -0.02 43 1 -0.02 -0.01 0.00 -0.01 -0.03 0.01 0.02 0.00 -0.02 58 59 60 A A A Frequencies -- 844.9664 850.4600 861.5439 Red. masses -- 1.5491 1.7089 1.5780 Frc consts -- 0.6516 0.7282 0.6901 IR Inten -- 3.3891 74.6832 26.6750 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 2 9 -0.01 -0.00 0.00 -0.01 -0.00 0.01 0.00 0.00 0.00 3 9 0.00 0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.01 0.02 0.00 -0.00 -0.03 -0.02 -0.00 -0.00 0.00 5 1 -0.01 0.09 0.03 0.01 -0.12 0.05 -0.00 0.00 0.00 6 7 0.00 -0.01 -0.02 0.00 0.01 0.03 -0.00 -0.00 -0.00 7 7 0.00 -0.01 -0.01 -0.00 0.02 0.01 0.00 -0.00 -0.00 8 7 -0.01 0.00 0.02 0.03 -0.01 -0.02 -0.00 0.00 0.00 9 7 0.02 0.02 0.01 -0.01 -0.03 -0.02 0.01 0.00 0.00 10 7 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 11 6 0.00 -0.01 -0.01 -0.00 0.01 0.02 0.00 -0.00 -0.00 12 6 0.01 0.01 -0.01 -0.03 -0.02 0.01 0.00 0.00 -0.00 13 6 -0.07 -0.01 0.04 0.06 -0.01 -0.07 0.00 0.00 0.00 14 6 0.04 -0.01 -0.03 -0.05 0.01 0.05 0.00 0.00 -0.00 15 6 0.02 -0.01 -0.01 0.02 0.00 -0.03 -0.00 0.00 -0.00 16 6 -0.10 -0.01 0.06 -0.09 0.00 0.05 0.00 0.00 -0.00 17 6 0.06 0.00 -0.04 0.05 0.00 -0.03 -0.00 -0.00 -0.00 18 6 -0.04 0.02 0.01 -0.04 0.01 0.03 0.00 -0.00 0.00 19 6 0.01 0.01 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 20 6 0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 21 6 0.10 -0.01 0.02 -0.12 0.05 0.02 0.00 -0.00 -0.00 22 6 -0.04 0.00 -0.01 0.04 -0.03 0.01 -0.00 0.00 -0.00 23 6 -0.00 -0.01 -0.01 0.00 0.03 0.02 0.02 -0.00 0.01 24 6 -0.01 -0.00 -0.00 0.00 0.01 0.01 -0.07 -0.01 -0.02 25 6 0.01 0.00 0.00 -0.00 0.00 -0.00 0.11 0.01 0.02 26 6 -0.02 -0.00 -0.00 0.01 0.01 -0.00 -0.03 -0.00 -0.01 27 6 -0.02 -0.00 -0.00 0.01 0.01 -0.01 -0.01 -0.00 -0.00 28 6 0.01 0.00 0.00 -0.00 0.00 0.00 0.08 0.01 0.02 29 6 0.01 0.00 0.00 -0.00 -0.02 -0.00 -0.11 -0.01 -0.02 30 6 0.00 0.00 -0.00 -0.00 -0.02 0.01 -0.10 -0.01 -0.02 31 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.04 -0.00 -0.01 32 1 -0.01 0.00 -0.01 0.02 -0.01 0.01 -0.00 0.00 -0.00 33 1 -0.04 0.01 -0.03 0.09 -0.01 0.05 -0.00 -0.00 -0.00 34 1 0.64 -0.03 -0.34 0.59 -0.02 -0.29 -0.00 0.00 0.00 35 1 0.17 0.01 -0.14 0.20 0.01 -0.14 0.00 0.00 0.00 36 1 -0.54 -0.03 -0.13 0.55 0.07 0.23 -0.01 -0.00 -0.00 37 1 0.09 -0.01 0.01 -0.10 0.04 0.02 -0.07 -0.01 -0.01 38 1 0.11 0.01 0.02 -0.06 0.00 0.00 0.09 0.01 0.02 39 1 0.10 0.01 0.02 -0.05 -0.00 -0.03 0.11 0.01 0.02 40 1 -0.04 -0.00 -0.00 0.03 -0.01 -0.01 0.73 0.09 0.15 41 1 -0.04 -0.00 -0.01 0.02 -0.01 0.01 0.58 0.07 0.12 42 1 -0.11 -0.00 0.07 0.09 -0.00 -0.12 0.00 0.00 0.00 43 1 -0.08 0.01 0.06 0.10 0.01 -0.08 -0.00 -0.00 0.00 61 62 63 A A A Frequencies -- 881.7008 883.0864 906.0734 Red. masses -- 1.9518 2.4203 4.6922 Frc consts -- 0.8940 1.1121 2.2696 IR Inten -- 150.2624 197.9874 49.3902 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.02 0.01 -0.00 -0.03 0.03 -0.00 -0.12 2 9 -0.02 -0.02 -0.03 0.02 0.02 0.04 -0.01 -0.01 -0.02 3 9 0.02 0.02 0.02 -0.03 -0.02 -0.03 0.01 0.00 0.01 4 8 0.02 0.08 0.00 -0.02 -0.12 -0.00 0.03 0.11 0.02 5 1 0.02 0.08 0.00 -0.03 -0.09 -0.00 0.02 0.17 -0.02 6 7 0.03 -0.01 0.01 0.03 -0.00 -0.01 0.00 -0.01 -0.01 7 7 0.02 0.02 0.00 0.02 -0.03 0.01 0.00 0.02 -0.01 8 7 0.03 -0.00 -0.00 -0.02 0.01 0.01 -0.01 -0.00 0.02 9 7 -0.00 0.02 -0.01 0.00 -0.03 0.01 0.00 -0.12 0.04 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 -0.14 -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 -0.06 -0.05 -0.02 0.08 0.08 0.03 -0.09 -0.09 0.04 14 6 0.03 -0.04 0.04 -0.03 0.05 -0.05 0.09 -0.07 -0.03 15 6 0.04 -0.05 0.06 -0.05 0.07 -0.07 -0.01 -0.02 0.06 16 6 0.01 -0.03 0.03 -0.02 0.05 -0.04 0.04 -0.02 0.01 17 6 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.01 18 6 -0.02 0.04 -0.04 0.03 -0.06 0.06 -0.03 0.03 -0.01 19 6 -0.00 0.05 -0.02 0.01 -0.06 0.02 -0.00 0.04 -0.01 20 6 -0.02 -0.03 -0.01 0.02 0.04 0.01 0.00 -0.01 -0.01 21 6 -0.04 -0.04 -0.02 0.06 0.05 0.03 -0.01 0.01 -0.11 22 6 0.02 0.01 0.00 -0.02 -0.02 -0.00 0.01 0.01 -0.02 23 6 0.02 -0.03 -0.05 -0.02 0.03 0.07 -0.07 0.11 0.28 24 6 0.01 -0.01 -0.03 -0.01 0.01 0.04 -0.05 0.05 0.18 25 6 0.00 -0.00 -0.01 -0.01 0.00 0.01 -0.02 0.03 0.07 26 6 -0.00 -0.02 0.01 0.00 0.02 -0.01 -0.00 0.07 -0.04 27 6 -0.00 -0.02 0.02 0.00 0.02 -0.03 0.02 0.09 -0.11 28 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.01 0.02 29 6 -0.00 0.03 0.00 0.01 -0.03 -0.00 0.02 -0.14 -0.02 30 6 -0.00 0.02 -0.01 0.00 -0.03 0.01 0.01 -0.09 0.02 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 32 1 0.89 -0.03 0.15 0.81 0.02 0.15 0.01 -0.03 -0.01 33 1 -0.07 0.01 0.01 -0.08 -0.01 -0.04 -0.01 0.03 0.00 34 1 -0.01 -0.04 -0.02 0.01 0.05 0.03 -0.12 -0.02 0.06 35 1 -0.05 0.01 -0.05 0.06 -0.01 0.07 0.12 0.00 -0.13 36 1 0.20 -0.03 -0.03 -0.27 0.03 0.03 0.18 0.03 -0.25 37 1 0.00 -0.05 -0.10 -0.00 0.07 0.13 -0.13 0.24 0.45 38 1 0.01 -0.01 -0.01 -0.01 0.02 0.01 -0.02 0.07 0.02 39 1 -0.00 -0.00 0.04 0.00 0.00 -0.05 0.01 0.00 -0.20 40 1 -0.00 0.02 0.03 0.00 -0.03 -0.04 0.04 -0.13 -0.14 41 1 0.00 0.02 -0.01 -0.00 -0.03 0.01 0.01 -0.11 0.02 42 1 -0.16 -0.02 -0.05 0.23 0.03 0.09 -0.35 -0.01 -0.04 43 1 0.02 0.03 0.00 -0.03 -0.05 -0.01 0.05 0.11 0.13 64 65 66 A A A Frequencies -- 930.7286 938.0851 963.2570 Red. masses -- 3.5087 4.4284 6.4017 Frc consts -- 1.7908 2.2960 3.4997 IR Inten -- 340.1931 43.2433 17.6972 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.03 0.02 0.01 -0.09 -0.00 -0.00 0.00 2 9 -0.04 -0.03 -0.06 -0.03 -0.03 -0.05 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 -0.07 -0.01 0.00 0.01 0.00 5 1 -0.06 0.06 0.07 -0.03 -0.01 0.00 0.01 -0.02 -0.01 6 7 0.00 0.01 -0.01 -0.00 0.02 0.00 -0.05 0.35 0.29 7 7 -0.00 -0.07 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 -0.10 0.05 -0.00 0.18 -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 0.04 0.13 -0.29 12 6 0.01 -0.03 -0.01 0.00 -0.03 -0.00 -0.01 -0.15 0.16 13 6 -0.02 0.20 -0.04 -0.01 0.12 -0.04 0.00 -0.03 0.05 14 6 -0.01 0.07 -0.09 -0.02 0.04 0.01 -0.01 -0.00 -0.00 15 6 0.10 -0.09 0.10 0.07 -0.05 0.05 -0.00 -0.00 0.00 16 6 0.05 -0.03 0.10 0.03 -0.06 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 -0.04 0.08 -0.08 -0.03 0.08 -0.05 -0.00 -0.00 0.00 19 6 0.00 0.05 -0.02 0.00 0.05 -0.01 0.00 -0.00 -0.00 20 6 -0.03 -0.07 -0.00 -0.01 -0.02 0.00 -0.00 0.00 0.00 21 6 0.01 -0.01 -0.03 -0.00 0.00 0.01 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 0.12 -0.12 -0.05 -0.21 0.30 0.00 0.01 -0.00 24 6 -0.02 0.02 0.09 0.03 -0.02 -0.11 -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 -0.06 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 -0.07 -0.01 -0.01 0.08 0.01 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 -0.03 0.08 0.04 -0.02 0.04 0.01 0.12 -0.14 -0.43 33 1 -0.01 -0.06 -0.07 -0.00 -0.05 -0.04 -0.01 -0.45 -0.35 34 1 0.04 -0.03 0.09 0.04 -0.07 0.06 -0.01 0.00 -0.00 35 1 -0.13 0.04 -0.04 -0.07 0.07 -0.04 0.00 -0.01 -0.00 36 1 0.07 -0.01 -0.03 0.03 0.00 0.05 -0.04 -0.01 -0.04 37 1 0.05 0.03 -0.25 -0.14 -0.00 0.61 0.00 0.00 -0.01 38 1 0.00 0.05 -0.04 0.01 -0.06 0.10 -0.01 0.00 -0.01 39 1 0.03 0.01 -0.08 -0.07 -0.02 0.08 0.01 0.00 -0.00 40 1 0.02 -0.06 -0.06 -0.03 0.07 0.06 0.00 -0.00 -0.00 41 1 0.00 -0.03 0.02 0.00 0.03 -0.02 0.00 -0.00 -0.00 42 1 0.43 -0.00 0.34 0.29 -0.01 0.20 -0.01 -0.01 -0.02 43 1 -0.44 -0.31 -0.20 -0.26 -0.20 -0.16 -0.03 0.02 0.13 67 68 69 A A A Frequencies -- 966.9255 987.1918 996.0126 Red. masses -- 1.3197 1.3167 3.5090 Frc consts -- 0.7270 0.7560 2.0510 IR Inten -- 0.6029 0.1295 147.0279 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 -0.06 -0.02 5 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.12 0.59 0.04 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 -0.10 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 -0.02 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 -0.01 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 0.07 -0.06 14 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.29 -0.04 0.14 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.05 0.04 -0.05 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 0.02 -0.08 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.04 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.06 0.06 19 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.06 -0.00 21 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.09 0.03 0.01 22 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.00 0.02 23 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.01 -0.01 24 6 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.02 25 6 -0.01 -0.00 -0.00 0.02 0.00 0.00 0.00 -0.01 -0.01 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 0.01 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 -0.04 0.10 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 0.02 -0.16 35 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.11 -0.05 0.00 36 1 0.01 0.00 0.00 0.00 -0.00 -0.00 0.21 0.04 0.02 37 1 -0.03 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.02 -0.01 38 1 -0.63 -0.08 -0.12 0.00 0.00 -0.00 0.00 -0.00 0.00 39 1 0.72 0.09 0.14 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 40 1 0.02 0.00 0.00 -0.63 -0.08 -0.13 0.00 0.02 0.01 41 1 -0.01 -0.00 -0.00 0.73 0.08 0.14 -0.01 0.00 -0.00 42 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.07 0.33 43 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.27 -0.20 -0.27 70 71 72 A A A Frequencies -- 1022.0650 1033.0647 1036.0606 Red. masses -- 3.5501 3.7746 3.4837 Frc consts -- 2.1850 2.3734 2.2033 IR Inten -- 80.9453 555.5892 196.9662 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 2 9 -0.01 -0.01 -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 -0.01 -0.01 -0.01 4 8 0.00 -0.15 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.00 5 1 -0.08 0.28 0.02 -0.02 0.07 0.12 0.00 0.01 -0.05 6 7 -0.00 -0.02 0.01 -0.00 -0.03 0.01 -0.00 -0.04 0.02 7 7 0.01 0.17 -0.05 0.01 0.20 -0.04 0.01 0.21 -0.04 8 7 -0.03 -0.06 0.01 -0.01 -0.04 -0.01 0.01 -0.03 -0.02 9 7 -0.01 0.07 0.04 -0.00 0.03 0.00 0.01 -0.06 -0.01 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 0.05 -0.01 0.02 0.06 12 6 0.01 -0.04 -0.00 0.01 -0.15 -0.02 0.01 -0.18 -0.03 13 6 -0.07 -0.09 0.07 -0.01 0.04 0.03 -0.01 0.08 0.01 14 6 0.17 0.18 -0.18 0.01 0.01 -0.06 -0.03 -0.05 0.13 15 6 -0.04 0.04 0.01 0.05 -0.14 0.08 -0.01 0.05 -0.05 16 6 0.03 -0.09 0.03 -0.04 0.22 -0.08 0.00 -0.06 0.01 17 6 0.02 0.00 0.02 -0.03 -0.00 -0.04 0.01 0.00 0.00 18 6 -0.03 0.09 -0.03 0.03 -0.18 0.06 0.00 0.04 -0.01 19 6 0.01 -0.05 0.02 -0.01 0.10 -0.04 0.00 -0.03 0.01 20 6 0.03 0.03 0.01 -0.04 -0.11 -0.04 0.01 0.04 0.01 21 6 -0.05 0.05 0.02 -0.01 0.02 0.02 0.03 -0.04 -0.03 22 6 0.01 -0.06 0.01 0.00 -0.02 -0.01 -0.01 0.05 0.00 23 6 0.01 -0.02 -0.02 -0.00 -0.03 0.02 -0.00 0.05 0.00 24 6 -0.00 0.00 0.00 0.00 0.02 -0.00 0.00 -0.02 0.00 25 6 -0.00 -0.00 0.01 -0.00 0.00 0.01 0.01 -0.01 -0.02 26 6 -0.00 0.01 -0.00 0.00 -0.04 0.01 -0.01 0.13 -0.03 27 6 0.00 -0.00 -0.00 -0.00 0.04 -0.02 0.00 -0.12 0.06 28 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 29 6 0.00 -0.00 -0.00 0.00 -0.04 0.01 -0.01 0.14 -0.03 30 6 -0.00 -0.00 0.00 -0.00 0.03 -0.02 0.00 -0.12 0.06 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 0.03 -0.21 -0.09 0.01 -0.23 -0.07 -0.00 -0.24 -0.07 33 1 0.02 -0.07 -0.05 0.00 -0.23 -0.15 -0.00 -0.28 -0.18 34 1 -0.00 -0.09 0.21 -0.12 0.22 -0.39 0.04 -0.06 0.06 35 1 0.10 0.23 -0.04 -0.10 -0.53 -0.07 0.01 0.14 0.05 36 1 0.11 0.01 0.51 0.05 0.02 0.08 -0.05 -0.02 -0.33 37 1 0.02 -0.08 -0.10 -0.01 -0.03 0.03 -0.01 0.10 0.06 38 1 0.01 0.01 -0.03 -0.01 -0.05 0.08 0.02 0.17 -0.23 39 1 0.00 -0.01 -0.01 -0.02 0.09 0.02 0.05 -0.30 -0.08 40 1 0.00 0.00 -0.01 -0.01 -0.06 0.06 0.03 0.18 -0.22 41 1 0.00 -0.01 0.00 -0.02 0.10 0.04 0.05 -0.32 -0.10 42 1 -0.17 -0.01 -0.17 0.06 0.01 0.09 0.16 0.00 0.16 43 1 -0.10 0.19 0.36 -0.19 -0.04 0.08 -0.12 -0.08 -0.05 73 74 75 A A A Frequencies -- 1037.0471 1090.6050 1138.9241 Red. masses -- 3.1383 2.0400 1.3380 Frc consts -- 1.9886 1.4296 1.0226 IR Inten -- 128.8561 20.1552 16.4048 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 -0.01 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 5 1 -0.00 -0.00 0.06 -0.01 0.04 0.02 0.00 -0.02 -0.00 6 7 0.00 0.02 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 7 7 -0.00 -0.12 0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 8 7 -0.01 0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 9 7 -0.01 0.02 0.03 -0.00 -0.13 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 -0.01 -0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 -0.00 0.11 0.02 0.00 0.02 0.00 -0.00 -0.00 -0.00 13 6 0.01 -0.05 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 14 6 0.02 0.04 -0.12 0.01 0.02 -0.06 -0.00 -0.00 0.01 15 6 0.02 -0.07 0.06 0.00 -0.01 0.01 0.00 0.00 0.00 16 6 -0.01 0.09 -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 0.01 -0.07 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 0.04 -0.02 0.00 0.01 -0.00 -0.00 0.00 -0.00 20 6 -0.02 -0.06 -0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 21 6 -0.02 0.03 0.02 -0.01 -0.02 0.02 0.00 0.01 -0.01 22 6 0.00 -0.04 0.00 -0.02 0.05 0.06 0.01 -0.02 -0.02 23 6 -0.00 -0.00 0.01 0.00 0.11 -0.05 0.00 -0.01 -0.01 24 6 -0.00 0.01 0.00 0.02 -0.07 -0.08 -0.00 -0.01 0.01 25 6 0.00 -0.00 -0.01 0.03 -0.06 -0.13 -0.01 -0.03 0.05 26 6 -0.01 0.16 -0.04 0.00 -0.02 0.01 -0.02 0.06 0.04 27 6 0.00 -0.14 0.07 -0.00 -0.02 0.04 0.01 0.03 -0.08 28 6 0.01 -0.01 -0.03 -0.00 -0.01 0.01 0.00 -0.04 0.02 29 6 -0.01 0.16 -0.04 -0.02 0.07 0.04 -0.01 0.03 0.05 30 6 0.00 -0.14 0.08 0.00 0.04 -0.04 0.01 0.01 -0.07 31 6 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 0.01 -0.01 32 1 0.00 0.13 0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 33 1 0.00 0.16 0.10 -0.00 0.03 0.02 0.00 -0.00 -0.00 34 1 -0.05 0.10 -0.13 -0.00 0.01 0.01 -0.01 -0.00 -0.01 35 1 -0.03 -0.23 -0.06 -0.00 -0.03 -0.02 -0.00 -0.00 -0.00 36 1 0.05 0.02 0.24 0.01 -0.02 0.03 -0.01 0.00 0.02 37 1 -0.01 -0.01 0.00 -0.17 0.59 0.59 0.00 -0.02 -0.02 38 1 0.04 0.21 -0.31 -0.07 -0.08 0.31 -0.06 0.01 0.33 39 1 0.06 -0.36 -0.10 0.01 -0.05 0.02 0.09 -0.25 -0.32 40 1 0.04 0.21 -0.30 -0.05 0.05 0.21 -0.10 -0.05 0.52 41 1 0.06 -0.38 -0.11 -0.02 0.13 0.02 0.14 -0.44 -0.43 42 1 -0.11 0.00 -0.10 -0.01 0.00 -0.04 -0.00 0.00 0.01 43 1 0.05 0.05 0.06 -0.03 0.02 0.06 0.01 -0.00 -0.01 76 77 78 A A A Frequencies -- 1156.2500 1163.3079 1182.0743 Red. masses -- 1.9122 1.8983 1.8606 Frc consts -- 1.5062 1.5136 1.5318 IR Inten -- 51.0916 27.0363 199.2955 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.04 3 9 -0.00 0.00 -0.00 0.00 0.00 0.00 0.04 0.04 0.05 4 8 0.00 0.06 0.01 -0.00 0.01 0.00 0.00 -0.01 -0.00 5 1 0.04 -0.11 -0.02 0.01 -0.02 -0.00 -0.01 0.05 -0.03 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 0.00 -0.01 0.00 0.00 -0.00 8 7 0.00 0.10 -0.05 0.01 -0.01 -0.08 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 0.04 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 0.01 -0.01 -0.02 0.00 0.02 0.02 15 6 -0.03 0.00 -0.01 -0.00 0.00 -0.00 -0.01 -0.03 -0.02 16 6 0.01 -0.00 0.01 0.00 -0.00 0.00 0.02 0.04 0.01 17 6 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.05 -0.07 -0.08 18 6 -0.01 0.02 -0.01 -0.00 0.00 -0.00 0.03 -0.01 0.04 19 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.00 -0.03 20 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.11 -0.10 -0.14 21 6 -0.02 0.07 0.04 0.00 0.01 0.00 -0.00 -0.00 0.01 22 6 0.00 -0.05 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.01 23 6 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.01 0.00 24 6 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 25 6 0.00 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 28 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 30 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 31 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.01 -0.01 0.05 -0.01 0.56 0.10 0.00 -0.01 -0.00 33 1 0.02 -0.26 -0.29 -0.08 0.22 0.71 -0.00 0.02 0.00 34 1 0.10 -0.00 0.23 0.01 -0.00 0.03 0.26 0.04 0.50 35 1 0.02 0.08 0.00 0.01 0.02 0.01 0.25 0.64 0.30 36 1 -0.04 0.05 0.32 -0.01 0.00 0.03 0.04 0.02 -0.18 37 1 -0.00 0.02 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 0.01 -0.02 -0.02 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 -0.42 0.06 0.48 -0.10 0.02 0.14 0.01 -0.00 -0.05 43 1 0.29 -0.06 -0.28 0.01 0.01 0.05 -0.05 -0.02 0.02 79 80 81 A A A Frequencies -- 1201.6476 1204.6467 1221.8980 Red. masses -- 1.2105 1.4270 1.4931 Frc consts -- 1.0298 1.2201 1.3134 IR Inten -- 5.3682 10.2556 16.8279 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.01 0.01 0.01 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 -0.02 -0.00 5 1 -0.00 0.01 -0.00 -0.02 0.14 -0.05 -0.01 0.01 -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 0.00 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 -0.03 0.02 -0.00 0.05 0.02 15 6 -0.00 -0.00 -0.00 -0.06 -0.01 -0.08 -0.01 0.00 -0.01 16 6 0.00 0.00 -0.00 0.00 0.03 -0.01 -0.00 0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.02 0.00 -0.03 0.00 0.01 0.00 18 6 -0.00 0.00 -0.00 -0.03 0.03 -0.05 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 -0.00 0.00 0.03 -0.08 0.06 -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 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 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 -0.01 -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 -0.03 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 -0.05 -0.03 -0.05 0.67 0.32 33 1 -0.00 0.00 0.00 -0.01 0.06 0.07 0.06 -0.30 -0.54 34 1 0.02 0.00 0.04 0.35 0.03 0.66 0.03 0.01 0.05 35 1 -0.00 -0.00 -0.00 -0.23 -0.48 -0.24 -0.04 -0.09 -0.03 36 1 -0.00 -0.01 0.01 0.00 0.02 -0.05 -0.00 -0.02 -0.01 37 1 -0.01 0.05 0.06 0.01 -0.03 -0.04 -0.01 0.03 0.04 38 1 0.07 0.08 -0.41 -0.00 -0.01 0.02 0.00 0.00 -0.01 39 1 -0.14 0.50 0.41 0.01 -0.02 -0.02 0.00 0.00 -0.00 40 1 -0.08 -0.11 0.45 -0.00 0.00 -0.00 0.00 -0.00 -0.02 41 1 0.07 -0.29 -0.19 -0.00 0.01 0.00 -0.00 -0.00 0.00 42 1 -0.00 0.00 -0.00 0.11 -0.01 -0.07 -0.04 -0.02 -0.05 43 1 -0.00 -0.00 0.00 -0.05 0.00 0.04 0.06 0.03 -0.03 82 83 84 A A A Frequencies -- 1237.2830 1242.7652 1247.1620 Red. masses -- 3.4475 3.0976 3.0529 Frc consts -- 3.1095 2.8187 2.7977 IR Inten -- 86.1732 44.0563 43.5842 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.02 -0.00 0.00 0.00 -0.00 0.01 0.01 2 9 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.05 0.05 0.07 3 9 -0.01 -0.01 -0.01 0.02 0.02 0.02 -0.03 -0.03 -0.04 4 8 0.00 0.02 0.01 -0.00 -0.05 -0.01 -0.00 0.03 -0.00 5 1 -0.00 0.07 0.02 -0.00 -0.06 -0.02 0.01 -0.02 0.01 6 7 -0.00 -0.03 0.00 -0.00 0.04 0.01 0.00 -0.01 -0.00 7 7 0.00 0.02 -0.03 -0.01 -0.04 0.04 0.00 0.02 -0.02 8 7 -0.02 -0.04 0.04 0.03 0.08 -0.08 -0.01 -0.04 0.04 9 7 -0.00 -0.02 0.03 0.01 -0.05 -0.05 0.01 -0.02 -0.03 10 7 0.02 -0.03 -0.09 0.02 -0.03 -0.07 0.01 -0.01 -0.02 11 6 0.00 0.01 -0.01 -0.00 -0.02 0.02 0.00 0.01 -0.01 12 6 -0.00 0.03 0.02 0.00 -0.06 -0.03 -0.00 0.03 0.01 13 6 0.01 0.02 -0.02 -0.02 -0.05 0.03 0.00 0.03 -0.02 14 6 -0.00 -0.09 -0.07 0.00 0.18 0.07 -0.01 -0.08 -0.02 15 6 0.01 -0.01 0.02 -0.02 0.01 -0.03 0.06 -0.05 0.08 16 6 0.00 -0.01 0.01 -0.00 0.02 -0.00 -0.02 -0.04 -0.03 17 6 -0.00 -0.01 -0.00 0.02 0.03 0.02 -0.09 -0.12 -0.13 18 6 -0.01 -0.01 -0.00 0.02 0.01 0.02 -0.05 -0.03 -0.08 19 6 -0.01 0.01 -0.01 0.01 -0.02 0.01 -0.00 0.10 -0.02 20 6 0.01 0.04 0.01 -0.04 -0.07 -0.04 0.10 0.07 0.13 21 6 -0.01 0.05 0.03 0.01 -0.10 -0.01 -0.01 -0.02 0.01 22 6 -0.01 -0.04 0.05 -0.01 0.13 -0.00 0.01 0.08 -0.04 23 6 -0.03 0.08 0.11 0.01 -0.05 -0.02 0.02 -0.06 -0.06 24 6 -0.01 0.04 0.02 0.01 0.02 -0.03 0.01 -0.01 -0.03 25 6 0.04 -0.05 -0.16 -0.02 0.06 0.06 -0.03 0.06 0.10 26 6 0.03 -0.09 -0.07 0.02 -0.07 -0.04 0.00 -0.02 -0.01 27 6 -0.02 0.01 0.10 -0.01 0.02 0.02 0.00 0.02 -0.02 28 6 -0.06 0.09 0.25 -0.05 0.07 0.19 -0.02 0.02 0.07 29 6 -0.02 0.05 0.08 -0.00 -0.03 0.03 0.01 -0.04 -0.00 30 6 0.02 0.01 -0.11 0.01 0.02 -0.04 -0.00 0.02 0.01 31 6 0.01 -0.01 -0.04 0.01 -0.01 -0.03 0.00 -0.00 -0.01 32 1 -0.00 0.14 0.05 0.00 -0.14 -0.04 -0.00 0.04 0.01 33 1 0.00 -0.01 -0.07 0.00 -0.02 0.05 -0.00 0.02 -0.01 34 1 -0.05 -0.01 -0.08 0.05 0.02 0.07 0.04 -0.05 0.08 35 1 0.05 0.12 0.04 -0.07 -0.21 -0.06 0.06 0.35 0.07 36 1 0.05 0.07 -0.15 -0.03 -0.12 0.09 -0.11 -0.08 0.53 37 1 0.13 -0.36 -0.50 -0.05 0.10 0.19 -0.08 0.22 0.32 38 1 0.06 -0.07 -0.25 0.07 -0.02 -0.35 0.03 0.01 -0.20 39 1 -0.02 0.00 0.12 0.01 -0.03 -0.01 0.02 -0.03 -0.05 40 1 -0.03 0.07 0.11 0.05 0.04 -0.28 0.05 0.01 -0.26 41 1 0.08 -0.19 -0.29 0.11 -0.34 -0.33 0.05 -0.17 -0.15 42 1 0.16 -0.01 -0.09 -0.32 0.02 0.15 0.18 -0.01 -0.07 43 1 -0.16 -0.02 0.08 0.27 0.05 -0.11 -0.11 -0.02 0.03 85 86 87 A A A Frequencies -- 1258.0632 1274.1720 1304.2737 Red. masses -- 2.9575 3.5774 1.9919 Frc consts -- 2.7579 3.4219 1.9964 IR Inten -- 33.5093 178.6293 95.5346 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 0.03 0.03 0.04 -0.03 -0.03 -0.04 -0.00 -0.00 -0.00 3 9 -0.01 -0.01 -0.02 0.02 0.02 0.02 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 0.26 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 0.06 8 7 0.02 0.06 -0.05 -0.02 -0.06 0.05 -0.01 -0.03 0.09 9 7 0.02 -0.09 -0.05 0.03 -0.11 -0.10 -0.01 0.03 0.03 10 7 -0.01 0.01 0.03 -0.00 0.01 0.01 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 -0.03 0.02 0.02 0.03 -0.02 -0.02 0.02 -0.04 14 6 -0.01 0.13 0.01 0.01 -0.17 -0.08 0.07 0.01 0.07 15 6 0.04 -0.02 0.06 -0.05 0.01 -0.07 -0.01 0.00 -0.02 16 6 -0.02 -0.02 -0.03 0.03 0.03 0.04 -0.00 0.01 -0.00 17 6 -0.06 -0.07 -0.08 0.06 0.09 0.09 0.00 0.01 0.01 18 6 -0.03 -0.01 -0.04 0.04 0.01 0.05 0.01 0.01 0.02 19 6 0.00 0.06 -0.00 -0.01 -0.07 -0.01 -0.01 -0.01 -0.01 20 6 0.05 0.00 0.07 -0.07 0.00 -0.09 -0.02 -0.03 -0.03 21 6 0.00 -0.10 0.01 -0.04 -0.04 0.11 0.02 -0.03 -0.08 22 6 -0.02 0.16 0.03 -0.02 0.20 0.06 0.02 0.04 -0.08 23 6 -0.03 0.04 0.11 -0.00 -0.06 0.02 -0.01 0.05 0.03 24 6 -0.01 0.09 0.02 0.00 0.12 -0.06 -0.01 -0.06 0.06 25 6 0.02 -0.02 -0.12 -0.01 0.08 0.01 0.01 -0.07 -0.02 26 6 -0.01 0.02 0.03 -0.01 -0.01 0.04 0.00 0.01 -0.01 27 6 0.00 -0.03 0.01 0.01 -0.01 -0.02 -0.00 0.01 0.02 28 6 0.02 -0.02 -0.09 0.01 -0.01 -0.04 -0.00 0.02 0.01 29 6 -0.00 0.03 0.00 0.00 -0.03 -0.00 -0.00 0.02 -0.00 30 6 0.00 -0.04 0.00 -0.00 -0.02 0.03 0.01 -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 -0.02 0.01 0.00 0.04 -0.00 0.03 -0.21 -0.25 33 1 0.01 -0.04 -0.02 -0.01 0.04 0.00 0.01 0.00 -0.05 34 1 0.03 -0.02 0.05 0.01 0.03 0.02 0.03 0.01 0.06 35 1 -0.01 0.08 -0.01 0.03 -0.02 0.05 0.00 -0.04 -0.00 36 1 -0.04 -0.12 0.13 -0.13 -0.10 0.67 -0.15 -0.11 0.59 37 1 0.14 -0.43 -0.52 0.04 -0.17 -0.12 0.01 -0.01 -0.06 38 1 -0.06 -0.05 0.39 -0.04 -0.05 0.26 0.03 0.03 -0.17 39 1 -0.00 -0.02 0.01 0.01 -0.02 -0.03 0.01 -0.05 -0.03 40 1 -0.05 -0.02 0.24 0.02 -0.01 -0.10 -0.04 -0.01 0.18 41 1 -0.04 0.11 0.12 0.03 -0.16 -0.08 -0.04 0.17 0.12 42 1 -0.18 0.01 0.07 0.14 0.00 -0.06 -0.00 -0.01 0.06 43 1 0.15 0.05 -0.03 -0.17 -0.08 0.03 0.05 -0.05 -0.16 88 89 90 A A A Frequencies -- 1309.8451 1324.8766 1334.4120 Red. masses -- 2.4572 1.3934 1.7457 Frc consts -- 2.4839 1.4410 1.8314 IR Inten -- 9.6827 67.9182 54.9048 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 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.03 0.02 -0.00 0.04 -0.02 -0.00 0.04 -0.02 -0.01 5 1 0.05 -0.37 -0.04 -0.07 0.55 0.04 -0.07 0.49 0.04 6 7 0.01 0.15 -0.03 -0.00 -0.00 0.01 0.00 0.03 -0.01 7 7 0.02 -0.01 -0.15 -0.00 -0.01 0.01 0.01 0.00 -0.03 8 7 0.01 -0.04 -0.06 0.01 0.02 -0.02 0.02 -0.01 -0.00 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 -0.00 0.00 -0.00 -0.00 11 6 -0.03 -0.14 0.17 -0.00 0.00 0.00 -0.01 -0.02 0.03 12 6 -0.00 -0.02 0.01 0.00 -0.01 -0.01 -0.00 -0.02 0.01 13 6 0.01 0.02 0.01 0.00 -0.01 0.02 -0.05 -0.00 0.05 14 6 0.06 -0.02 0.05 -0.08 -0.02 -0.01 -0.09 -0.01 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 0.01 -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 0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.01 0.00 19 6 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 20 6 -0.02 -0.01 -0.02 -0.00 0.01 -0.00 -0.01 0.00 -0.01 21 6 0.01 -0.02 -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 -0.00 0.03 -0.01 -0.12 23 6 -0.01 0.03 0.01 -0.00 0.02 0.01 -0.00 0.02 0.01 24 6 -0.00 -0.04 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 -0.01 -0.05 26 6 0.00 0.01 -0.00 -0.00 -0.00 0.02 0.01 0.01 -0.04 27 6 -0.00 0.01 0.01 -0.01 0.02 0.02 -0.00 -0.00 0.00 28 6 -0.00 0.01 0.00 -0.01 0.08 -0.01 0.00 -0.07 0.03 29 6 -0.00 0.01 -0.00 0.00 0.00 -0.02 -0.00 0.02 0.01 30 6 0.00 -0.00 -0.01 0.01 -0.02 -0.03 -0.00 0.02 0.00 31 6 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 32 1 -0.06 0.34 0.44 -0.00 0.01 0.00 -0.02 0.05 0.06 33 1 -0.03 0.11 0.24 -0.00 -0.02 -0.02 -0.01 0.01 0.07 34 1 0.03 0.01 0.04 -0.01 0.01 -0.01 0.00 0.01 0.01 35 1 0.00 -0.03 -0.00 0.01 0.04 0.03 0.01 0.05 0.03 36 1 -0.09 -0.06 0.35 -0.02 -0.02 0.10 -0.09 -0.06 0.33 37 1 0.00 0.00 -0.03 -0.01 0.03 0.02 0.00 -0.00 -0.02 38 1 0.03 0.03 -0.15 0.08 0.08 -0.46 -0.05 -0.04 0.27 39 1 0.02 -0.06 -0.04 0.08 -0.27 -0.22 -0.06 0.22 0.18 40 1 -0.02 -0.01 0.13 -0.07 -0.07 0.37 0.03 0.07 -0.20 41 1 -0.03 0.12 0.08 -0.07 0.27 0.21 0.03 -0.09 -0.09 42 1 -0.01 0.01 0.06 0.04 -0.00 -0.09 0.24 -0.05 -0.13 43 1 -0.28 0.01 0.24 0.09 0.01 -0.03 0.40 0.02 -0.30 91 92 93 A A A Frequencies -- 1345.6678 1361.7712 1369.0317 Red. masses -- 1.6503 2.1521 4.7711 Frc consts -- 1.7607 2.3514 5.2687 IR Inten -- 79.4849 38.7573 93.4743 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 0.04 -0.26 -0.01 0.05 -0.33 -0.03 -0.03 0.17 0.01 6 7 0.01 0.03 -0.06 -0.02 -0.04 0.10 0.00 0.01 -0.02 7 7 0.01 0.03 -0.05 -0.01 -0.03 0.06 0.00 -0.00 -0.01 8 7 0.00 -0.07 0.08 0.04 0.07 -0.16 -0.02 -0.01 0.05 9 7 0.00 -0.03 -0.00 -0.01 -0.02 0.05 -0.05 -0.05 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 -0.05 -0.00 -0.00 0.00 13 6 -0.09 0.02 0.03 -0.10 -0.00 0.11 0.08 -0.00 -0.07 14 6 0.04 0.03 -0.06 0.06 -0.04 -0.01 -0.04 0.02 0.09 15 6 0.00 0.02 0.01 -0.01 -0.01 -0.01 0.01 -0.02 0.01 16 6 -0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.03 0.01 17 6 0.00 -0.02 0.01 0.01 0.01 0.01 -0.02 0.05 -0.04 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 0.01 -0.01 -0.00 0.05 -0.01 21 6 -0.01 0.00 0.03 -0.00 0.00 0.00 0.02 0.00 -0.06 22 6 -0.01 -0.01 0.04 0.01 -0.01 -0.03 0.04 -0.06 -0.16 23 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.02 -0.11 -0.05 24 6 0.00 0.05 -0.03 0.00 0.05 -0.02 -0.00 0.22 -0.06 25 6 -0.00 0.02 0.01 -0.00 0.03 -0.01 -0.00 0.16 -0.09 26 6 -0.00 -0.02 0.02 0.00 -0.02 0.01 0.00 -0.07 0.04 27 6 -0.00 -0.01 0.01 -0.00 -0.01 0.01 0.00 -0.08 0.04 28 6 -0.00 0.06 -0.02 -0.00 0.05 -0.01 -0.01 0.23 -0.07 29 6 0.00 -0.02 -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 -0.01 31 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 0.01 32 1 -0.01 0.05 0.05 -0.00 0.05 0.02 0.01 -0.04 -0.02 33 1 -0.01 0.03 0.11 0.03 -0.08 -0.22 -0.01 0.03 0.07 34 1 -0.02 0.00 -0.02 0.02 0.01 0.04 0.04 -0.03 0.06 35 1 -0.00 0.00 -0.01 0.01 0.01 0.01 -0.02 -0.05 0.00 36 1 0.05 0.03 -0.21 -0.02 -0.01 0.05 -0.02 -0.02 0.06 37 1 -0.00 -0.00 0.03 -0.01 0.01 0.04 -0.04 0.05 0.18 38 1 0.02 0.00 -0.11 0.00 -0.02 -0.00 -0.01 -0.10 0.10 39 1 0.04 -0.14 -0.10 0.02 -0.08 -0.04 0.06 -0.30 -0.12 40 1 -0.02 -0.05 0.15 -0.02 -0.03 0.10 -0.06 -0.13 0.38 41 1 -0.01 0.04 0.05 -0.00 0.00 0.02 -0.00 -0.05 0.04 42 1 0.26 -0.07 0.02 0.65 -0.10 -0.48 -0.39 0.07 0.23 43 1 0.61 0.01 -0.54 0.02 0.14 0.17 -0.24 -0.07 0.12 94 95 96 A A A Frequencies -- 1384.8862 1399.0017 1408.4998 Red. masses -- 6.5039 8.6215 4.9134 Frc consts -- 7.3494 9.9419 5.7431 IR Inten -- 11.1641 256.8806 21.8401 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 2 9 0.01 -0.02 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 3 9 -0.02 -0.03 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 -0.02 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 5 1 0.02 -0.19 -0.03 0.01 -0.06 0.01 0.00 -0.03 -0.00 6 7 0.00 0.01 -0.02 -0.00 -0.01 0.01 0.04 0.09 -0.22 7 7 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.03 0.11 0.18 8 7 -0.00 0.00 0.02 -0.00 -0.01 0.00 0.00 0.13 0.01 9 7 0.01 -0.01 -0.02 -0.03 -0.14 0.17 -0.00 -0.00 0.01 10 7 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 11 6 0.00 -0.01 -0.01 0.00 0.01 -0.00 0.03 -0.23 -0.22 12 6 -0.00 -0.01 0.02 0.00 0.01 -0.00 -0.05 -0.11 0.30 13 6 -0.03 -0.00 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 0.03 -0.29 0.08 0.01 0.08 -0.00 -0.00 0.01 -0.01 16 6 0.04 -0.11 0.08 -0.02 -0.01 -0.04 -0.00 0.01 -0.00 17 6 -0.11 0.35 -0.19 0.01 -0.05 0.02 0.01 -0.01 0.01 18 6 0.02 -0.17 0.05 0.00 0.04 -0.01 0.00 0.01 0.00 19 6 0.05 -0.09 0.09 -0.00 -0.01 -0.01 -0.00 0.00 -0.01 20 6 -0.03 0.36 -0.11 0.01 -0.05 0.02 0.00 -0.01 0.00 21 6 -0.01 -0.02 0.03 -0.02 -0.03 0.06 -0.00 -0.00 -0.00 22 6 -0.00 0.01 0.01 0.03 0.01 -0.10 0.00 0.00 -0.01 23 6 -0.00 0.00 0.01 0.01 -0.14 0.01 0.00 -0.00 -0.00 24 6 0.00 0.00 -0.01 0.00 0.37 -0.16 -0.00 0.00 0.00 25 6 0.00 -0.07 0.03 0.01 -0.30 0.12 0.00 -0.00 -0.00 26 6 0.00 0.02 -0.02 0.03 0.05 -0.18 0.00 -0.00 -0.00 27 6 -0.01 0.04 0.01 -0.06 0.23 0.14 -0.00 0.00 0.00 28 6 0.00 -0.07 0.02 0.01 -0.28 0.11 -0.00 0.00 0.00 29 6 0.00 0.02 -0.03 0.04 0.08 -0.26 0.00 0.00 -0.00 30 6 -0.01 0.03 0.01 -0.04 0.14 0.10 0.00 -0.00 0.00 31 6 -0.00 0.01 -0.00 -0.00 0.02 -0.01 0.00 -0.00 0.00 32 1 -0.00 0.02 0.00 0.00 -0.01 -0.01 -0.00 0.42 0.08 33 1 0.00 -0.03 0.00 0.00 0.01 -0.02 0.02 -0.44 -0.20 34 1 0.27 -0.13 0.49 -0.03 -0.01 -0.05 -0.00 0.01 -0.01 35 1 0.03 -0.24 0.01 -0.04 -0.01 -0.02 0.00 0.01 0.00 36 1 0.07 0.01 -0.16 0.05 -0.00 -0.18 -0.01 -0.01 0.04 37 1 0.01 -0.02 -0.02 -0.01 -0.10 0.10 -0.00 0.00 0.00 38 1 0.01 0.03 -0.06 0.03 0.06 -0.20 -0.00 -0.00 0.00 39 1 -0.00 0.03 -0.01 0.06 -0.16 -0.18 0.00 -0.00 0.00 40 1 0.00 0.02 -0.03 -0.05 -0.01 0.25 -0.00 -0.00 0.01 41 1 -0.01 0.04 0.01 -0.04 0.17 0.11 -0.00 0.00 0.00 42 1 0.04 -0.03 0.02 -0.10 0.02 0.08 0.10 0.01 -0.41 43 1 0.13 0.04 -0.09 -0.12 -0.02 0.07 -0.21 -0.07 0.13 97 98 99 A A A Frequencies -- 1423.1035 1443.3406 1462.8580 Red. masses -- 3.9928 1.3330 3.7410 Frc consts -- 4.7643 1.6361 4.7167 IR Inten -- 134.5214 38.6797 26.0952 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.03 0.01 0.04 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 9 0.01 -0.01 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 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 0.01 0.00 -0.01 -0.00 6 7 -0.00 -0.01 0.01 0.00 0.01 -0.02 -0.00 -0.00 0.00 7 7 -0.00 0.01 0.00 0.00 -0.02 -0.00 -0.00 0.01 0.01 8 7 0.01 -0.02 -0.02 -0.02 0.06 0.05 0.00 -0.02 -0.02 9 7 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.04 0.07 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 12 6 -0.00 0.01 0.00 0.00 -0.04 -0.01 -0.00 0.02 0.01 13 6 0.01 0.03 0.04 -0.02 -0.04 -0.09 0.00 0.01 -0.00 14 6 -0.04 -0.05 -0.04 -0.02 -0.01 -0.01 0.00 0.01 0.00 15 6 0.15 0.15 0.19 0.02 0.01 0.03 -0.00 -0.00 -0.00 16 6 -0.08 -0.12 -0.11 -0.02 -0.01 -0.03 -0.01 0.00 -0.01 17 6 -0.10 -0.05 -0.14 -0.00 -0.00 0.00 0.01 0.00 0.02 18 6 0.11 0.21 0.15 0.02 0.03 0.04 -0.00 -0.00 -0.00 19 6 -0.04 -0.12 -0.05 -0.03 -0.02 -0.04 -0.01 0.00 -0.01 20 6 -0.07 0.01 -0.10 -0.00 -0.00 -0.00 0.01 -0.00 0.01 21 6 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.02 0.03 22 6 0.00 0.00 -0.02 0.00 0.00 -0.00 0.01 0.01 -0.05 23 6 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.02 0.02 24 6 0.00 -0.02 0.00 0.00 -0.00 -0.00 0.01 0.11 -0.10 25 6 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.08 0.06 26 6 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.05 0.07 0.21 27 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.05 -0.05 -0.20 28 6 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.09 0.04 29 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.05 0.08 0.18 30 6 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.05 -0.08 -0.21 31 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.01 32 1 -0.00 0.02 0.01 0.00 -0.05 -0.03 0.00 0.02 0.01 33 1 0.00 -0.00 -0.03 -0.01 -0.00 0.07 0.01 -0.00 -0.03 34 1 0.07 -0.14 0.13 0.04 -0.01 0.07 0.02 0.00 0.03 35 1 -0.13 -0.64 -0.23 0.00 -0.06 -0.01 0.01 0.03 0.02 36 1 -0.01 -0.00 0.07 0.00 -0.00 0.01 0.02 -0.01 -0.08 37 1 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.05 -0.01 38 1 0.00 0.00 -0.00 0.00 0.00 -0.01 0.06 0.20 -0.44 39 1 -0.00 0.01 0.01 0.00 0.00 -0.00 -0.07 0.37 0.11 40 1 0.00 0.01 -0.02 0.00 0.00 -0.01 0.04 0.20 -0.34 41 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.08 0.39 0.15 42 1 -0.07 0.10 -0.27 0.40 -0.26 0.46 -0.04 0.01 0.06 43 1 -0.08 -0.26 -0.17 0.15 0.58 0.39 -0.01 -0.00 -0.00 100 101 102 A A A Frequencies -- 1470.3079 1472.6538 1478.5789 Red. masses -- 4.0486 3.1765 4.3821 Frc consts -- 5.1567 4.0588 5.6444 IR Inten -- 211.5376 45.3119 472.1394 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 0.03 0.04 0.04 0.00 0.00 0.00 -0.00 -0.01 -0.01 3 9 0.01 0.02 0.01 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 0.05 0.01 -0.05 -0.00 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 -0.01 -0.01 8 7 0.00 -0.01 -0.02 -0.04 0.23 0.19 -0.00 0.01 0.01 9 7 0.01 -0.00 -0.03 -0.00 -0.01 0.01 0.03 0.02 -0.15 10 7 0.00 -0.00 -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 0.01 0.01 12 6 -0.00 0.01 0.01 0.01 -0.18 -0.07 0.00 -0.01 -0.00 13 6 -0.01 -0.00 -0.02 0.01 -0.05 -0.01 0.00 -0.00 0.00 14 6 -0.01 -0.03 -0.01 0.03 -0.02 -0.01 0.00 -0.01 -0.00 15 6 -0.02 0.10 -0.04 -0.01 0.02 -0.01 0.01 0.00 0.02 16 6 0.12 -0.02 0.19 0.01 -0.00 0.02 -0.03 -0.01 -0.05 17 6 -0.11 -0.11 -0.17 -0.01 -0.01 -0.01 0.02 0.04 0.03 18 6 -0.06 0.01 -0.09 -0.01 -0.00 -0.02 0.01 -0.01 0.01 19 6 0.17 -0.00 0.25 0.02 0.00 0.03 -0.03 -0.00 -0.05 20 6 -0.11 -0.02 -0.16 -0.01 -0.00 -0.01 0.02 0.00 0.04 21 6 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.02 -0.01 22 6 -0.00 0.00 0.02 -0.00 -0.01 0.02 -0.01 -0.00 0.05 23 6 0.01 -0.04 -0.02 -0.00 -0.00 0.00 0.05 -0.20 -0.14 24 6 -0.02 0.04 0.06 0.00 0.02 -0.03 -0.09 0.16 0.33 25 6 0.00 -0.01 -0.01 -0.00 -0.01 0.01 0.02 -0.04 -0.06 26 6 -0.00 0.01 -0.00 -0.00 0.00 0.02 0.01 0.04 -0.08 27 6 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.01 -0.07 -0.01 28 6 -0.00 -0.01 0.02 0.00 -0.01 0.00 -0.02 0.01 0.10 29 6 -0.00 0.02 0.01 -0.00 0.01 0.01 -0.00 0.08 -0.03 30 6 0.01 -0.03 -0.03 0.00 -0.00 -0.01 0.03 -0.11 -0.09 31 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 32 1 -0.00 0.03 0.01 0.01 -0.29 -0.10 0.00 -0.02 -0.01 33 1 0.01 -0.01 -0.03 -0.05 -0.00 0.29 -0.00 -0.00 0.01 34 1 -0.33 -0.03 -0.58 -0.04 -0.00 -0.06 0.08 -0.01 0.14 35 1 -0.15 -0.18 -0.18 -0.01 -0.01 -0.02 0.03 0.04 0.04 36 1 -0.03 -0.00 0.12 -0.01 0.01 0.04 0.00 0.01 0.00 37 1 -0.02 0.03 0.08 0.00 -0.01 -0.01 -0.10 0.19 0.42 38 1 -0.00 0.01 0.01 0.01 0.02 -0.05 -0.05 -0.00 0.23 39 1 -0.02 0.07 0.06 -0.00 0.02 -0.01 -0.09 0.26 0.27 40 1 -0.01 0.02 0.04 0.01 0.02 -0.03 -0.07 0.03 0.31 41 1 -0.02 0.07 0.05 -0.00 0.02 0.01 -0.08 0.27 0.22 42 1 0.17 -0.10 0.20 0.10 0.06 -0.72 0.00 0.01 -0.05 43 1 0.07 0.21 0.13 -0.18 -0.24 -0.04 -0.02 -0.03 -0.01 103 104 105 A A A Frequencies -- 1552.8583 1555.7123 1566.7902 Red. masses -- 4.0235 4.0076 5.5606 Frc consts -- 5.7164 5.7147 8.0425 IR Inten -- 58.8137 124.3213 179.3326 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 -0.01 -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 -0.03 0.00 -0.00 0.02 0.00 -0.01 0.05 -0.00 6 7 0.02 -0.03 -0.10 0.03 -0.05 -0.16 0.01 -0.01 -0.03 7 7 0.01 -0.06 -0.05 0.01 -0.09 -0.08 0.00 -0.02 -0.01 8 7 0.01 -0.00 -0.06 0.02 -0.01 -0.11 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 -0.00 0.01 0.02 0.01 -0.01 -0.02 11 6 -0.02 0.12 0.10 -0.02 0.19 0.15 -0.00 0.03 0.03 12 6 -0.03 0.03 0.16 -0.04 0.06 0.26 -0.01 0.02 0.06 13 6 0.01 -0.01 0.00 -0.00 -0.01 0.02 -0.01 0.00 0.01 14 6 0.02 0.01 -0.03 -0.01 0.00 0.02 -0.03 -0.01 0.04 15 6 -0.02 -0.06 -0.03 0.01 0.02 0.01 0.06 0.18 0.07 16 6 0.01 0.04 0.01 -0.00 -0.01 -0.00 -0.02 -0.10 -0.02 17 6 0.01 -0.08 0.02 -0.00 0.03 -0.01 -0.01 0.20 -0.05 18 6 0.00 0.06 0.00 -0.00 -0.02 0.00 -0.02 -0.16 -0.03 19 6 0.01 -0.02 0.01 -0.00 0.01 -0.01 -0.00 0.06 -0.01 20 6 -0.00 0.05 -0.01 0.00 -0.02 0.01 -0.00 -0.15 0.03 21 6 -0.05 -0.06 0.18 0.02 0.02 -0.08 0.06 0.07 -0.22 22 6 0.04 0.06 -0.18 -0.02 -0.02 0.07 -0.05 -0.06 0.22 23 6 -0.01 0.05 0.03 0.01 -0.04 -0.02 -0.01 0.04 0.03 24 6 0.02 -0.10 -0.05 -0.02 0.06 0.06 0.04 -0.02 -0.19 25 6 -0.03 0.06 0.13 0.03 -0.05 -0.10 -0.04 0.09 0.15 26 6 0.01 0.05 -0.10 -0.01 -0.03 0.07 0.01 0.03 -0.05 27 6 0.02 -0.10 -0.04 -0.02 0.07 0.03 0.02 -0.06 -0.05 28 6 -0.03 0.05 0.11 0.02 -0.03 -0.09 -0.03 -0.00 0.13 29 6 0.02 0.04 -0.10 -0.01 -0.03 0.08 0.02 0.06 -0.13 30 6 0.02 -0.08 -0.02 -0.01 0.07 0.02 0.02 -0.10 -0.02 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 32 1 0.02 -0.30 -0.11 0.03 -0.46 -0.17 0.00 -0.08 -0.03 33 1 0.03 -0.18 -0.20 0.04 -0.30 -0.33 0.01 -0.06 -0.08 34 1 -0.02 0.04 -0.04 0.01 -0.01 0.01 0.03 -0.12 0.08 35 1 -0.02 -0.03 -0.04 0.01 0.01 0.01 0.05 0.10 0.11 36 1 0.08 -0.02 -0.27 -0.03 0.00 0.11 -0.10 0.02 0.33 37 1 0.02 -0.02 -0.07 -0.02 0.03 0.07 0.04 -0.09 -0.17 38 1 -0.07 -0.03 0.39 0.05 0.02 -0.28 -0.05 -0.02 0.28 39 1 -0.07 0.21 0.23 0.06 -0.16 -0.17 -0.06 0.20 0.17 40 1 -0.06 -0.03 0.32 0.05 0.02 -0.25 -0.07 -0.02 0.33 41 1 -0.07 0.18 0.21 0.05 -0.15 -0.17 -0.07 0.18 0.23 42 1 -0.03 0.00 0.01 0.02 -0.02 0.05 0.05 -0.02 0.03 43 1 -0.05 0.01 0.06 -0.03 0.05 0.10 0.02 0.05 0.03 106 107 108 A A A Frequencies -- 1573.8841 1616.1309 1644.8214 Red. masses -- 8.4366 6.9931 8.3059 Frc consts -- 12.3130 10.7615 13.2395 IR Inten -- 753.2023 0.5296 228.5220 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.02 3 9 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 4 8 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 5 1 0.00 -0.01 0.02 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 0.00 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 0.05 -0.01 -0.00 0.03 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 -0.05 -0.08 0.00 -0.00 -0.01 0.02 0.01 -0.02 15 6 0.09 0.34 0.09 0.00 0.01 0.00 -0.12 0.01 -0.17 16 6 -0.06 -0.16 -0.07 -0.00 -0.00 -0.01 0.23 -0.05 0.37 17 6 0.00 0.29 -0.04 0.00 0.00 0.00 -0.16 0.15 -0.27 18 6 -0.07 -0.28 -0.09 -0.00 -0.01 -0.01 0.12 0.07 0.18 19 6 0.05 0.09 0.07 0.01 0.00 0.01 -0.21 0.02 -0.33 20 6 -0.02 -0.23 0.02 -0.00 -0.00 -0.00 0.12 -0.19 0.22 21 6 -0.09 -0.09 0.29 -0.02 -0.02 0.06 -0.02 -0.01 0.05 22 6 0.07 0.09 -0.29 0.02 0.01 -0.06 0.01 0.01 -0.04 23 6 -0.01 0.02 0.02 0.00 0.02 -0.01 0.00 -0.01 -0.01 24 6 -0.02 -0.08 0.12 -0.00 -0.09 0.06 -0.00 0.01 0.01 25 6 0.02 -0.06 -0.05 -0.01 0.37 -0.16 0.00 0.00 -0.01 26 6 0.00 0.00 -0.02 -0.01 -0.19 0.17 -0.00 -0.00 0.01 27 6 -0.01 0.00 0.03 -0.04 0.27 0.05 0.00 0.00 -0.00 28 6 0.01 0.04 -0.07 0.02 -0.33 0.09 0.00 -0.00 0.00 29 6 -0.01 -0.04 0.08 0.01 0.16 -0.14 0.00 0.00 -0.00 30 6 -0.01 0.06 0.01 0.03 -0.24 -0.02 -0.00 0.00 0.00 31 6 -0.00 -0.00 0.00 -0.00 0.03 -0.01 0.00 0.00 -0.00 32 1 -0.00 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 33 1 -0.00 0.02 0.03 -0.00 0.00 0.00 0.00 0.00 0.01 34 1 0.03 -0.18 0.11 0.00 -0.00 0.01 -0.26 -0.06 -0.43 35 1 0.05 0.21 0.17 -0.00 0.01 0.00 0.01 -0.25 0.06 36 1 0.09 -0.02 -0.34 0.02 -0.00 -0.07 0.01 0.01 -0.11 37 1 -0.01 0.05 0.06 -0.01 0.07 0.05 -0.00 0.01 0.02 38 1 0.01 0.00 -0.04 0.08 -0.12 -0.36 0.00 0.00 -0.01 39 1 0.02 -0.09 -0.04 0.09 -0.18 -0.34 0.00 -0.00 -0.00 40 1 0.03 -0.00 -0.17 -0.06 0.11 0.23 -0.00 0.00 0.00 41 1 0.04 -0.09 -0.12 -0.06 0.06 0.25 0.00 -0.00 0.00 42 1 0.04 -0.01 -0.00 -0.00 0.00 -0.00 -0.05 0.02 -0.01 43 1 -0.04 0.02 0.04 -0.01 -0.00 0.00 0.00 -0.02 -0.01 109 110 111 A A A Frequencies -- 1670.7723 2318.5075 3097.7851 Red. masses -- 6.0462 12.6683 1.0644 Frc consts -- 9.9441 40.1222 6.0182 IR Inten -- 48.6471 214.7452 17.8603 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 0.01 -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 0.01 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 -0.07 0.02 0.31 -0.00 0.00 0.01 0.00 -0.00 0.00 27 6 0.07 -0.16 -0.24 0.00 -0.01 -0.01 0.00 -0.00 0.00 28 6 -0.04 0.05 0.17 0.03 -0.04 -0.11 -0.00 0.00 0.00 29 6 0.06 -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 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 35 1 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 37 1 -0.00 0.02 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 38 1 0.06 0.14 -0.37 -0.00 0.00 0.00 -0.00 0.00 -0.00 39 1 -0.07 0.32 0.13 -0.00 0.01 -0.00 0.00 0.00 -0.00 40 1 -0.05 -0.15 0.33 0.00 -0.01 0.00 0.00 -0.00 -0.00 41 1 0.07 -0.32 -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 0.42 0.08 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.44 -0.55 0.55 112 113 114 A A A Frequencies -- 3162.3391 3198.2006 3203.5669 Red. masses -- 1.0885 1.1028 1.0875 Frc consts -- 6.4134 6.6462 6.5758 IR Inten -- 187.2750 0.1462 9.8419 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 7 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 12 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.00 -0.09 0.01 0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 -0.04 0.04 -0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 25 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.07 -0.01 27 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 -0.04 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 0.00 -0.00 31 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 35 1 0.52 -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 -0.13 0.80 0.11 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.36 0.43 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.09 0.01 41 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.04 42 1 -0.00 -0.00 -0.00 0.24 0.85 0.16 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.22 0.26 -0.26 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3209.6236 3219.8122 3225.5877 Red. masses -- 1.0890 1.0961 1.0955 Frc consts -- 6.6098 6.6952 6.7153 IR Inten -- 4.2656 23.7665 4.8219 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 -0.00 0.00 0.01 0.05 -0.06 -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 0.00 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 0.00 -0.00 0.00 0.03 -0.02 -0.00 -0.01 0.00 38 1 0.01 -0.08 -0.01 0.09 -0.55 -0.08 -0.01 0.08 0.01 39 1 0.01 0.04 -0.05 -0.06 -0.52 0.62 0.01 0.07 -0.08 40 1 -0.13 0.84 0.13 0.01 -0.06 -0.01 0.08 -0.48 -0.08 41 1 -0.04 -0.32 0.37 -0.01 -0.08 0.09 -0.06 -0.55 0.66 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 -- 3230.5565 3234.4272 3252.4984 Red. masses -- 1.0876 1.0909 1.0958 Frc consts -- 6.6875 6.7242 6.8302 IR Inten -- 5.6963 8.3067 14.6898 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 -0.15 -0.45 0.87 33 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.09 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 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 121 122 123 A A A Frequencies -- 3264.1860 3270.6360 3813.8616 Red. masses -- 1.0934 1.0989 1.0663 Frc consts -- 6.8642 6.9259 9.1380 IR Inten -- 8.8306 0.2822 50.1058 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 0.00 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 0.01 -0.01 0.00 -0.00 0.00 12 6 -0.00 -0.00 0.00 -0.01 -0.08 0.04 0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.01 -0.07 0.05 0.00 0.00 -0.00 0.00 0.00 0.00 24 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 30 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.02 -0.05 0.09 -0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.09 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 0.08 0.81 -0.58 -0.00 -0.00 0.00 -0.00 0.00 0.00 38 1 -0.01 0.05 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 40 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 41 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 42 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Molecular mass: 421.08089 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5225.89317******************** X -0.18750 -0.58743 0.78725 Y 0.00795 0.80053 0.59924 Z 0.98223 -0.11862 0.14543 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01657 0.00274 0.00261 Rotational constants (GHZ): 0.34535 0.05701 0.05428 Zero-point vibrational energy 795408.3 (Joules/Mol) 190.10715 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 23.93 32.34 45.42 50.86 62.34 (Kelvin) 71.38 86.01 105.84 125.68 150.46 185.69 199.91 226.22 233.29 257.03 277.34 325.61 363.59 398.02 407.13 419.87 455.40 491.28 510.65 536.63 573.44 581.86 589.96 645.64 647.07 658.14 693.14 702.36 774.25 779.87 798.89 810.86 823.49 829.86 839.85 860.38 909.03 934.73 950.08 953.91 954.96 994.77 995.57 1058.23 1066.19 1111.53 1113.19 1135.52 1164.74 1194.59 1203.60 1209.73 1215.72 1223.62 1239.57 1268.57 1270.56 1303.64 1339.11 1349.70 1385.91 1391.19 1420.35 1433.04 1470.52 1486.35 1490.66 1492.08 1569.14 1638.66 1663.59 1673.74 1700.74 1728.90 1733.22 1758.04 1780.17 1788.06 1794.39 1810.07 1833.25 1876.56 1884.57 1906.20 1919.92 1936.12 1959.29 1969.73 1992.54 2012.85 2026.52 2047.53 2076.65 2104.73 2115.45 2118.82 2127.35 2234.22 2238.32 2254.26 2264.47 2325.25 2366.53 2403.87 3335.82 4457.02 4549.90 4601.50 4609.22 4617.93 4632.59 4640.90 4648.05 4653.62 4679.62 4696.44 4705.72 5487.30 Zero-point correction= 0.302955 (Hartree/Particle) Thermal correction to Energy= 0.328010 Thermal correction to Enthalpy= 0.328954 Thermal correction to Gibbs Free Energy= 0.244665 Sum of electronic and zero-point Energies= -1754.308263 Sum of electronic and thermal Energies= -1754.283207 Sum of electronic and thermal Enthalpies= -1754.282263 Sum of electronic and thermal Free Energies= -1754.366552 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 205.830 96.141 177.402 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 36.951 Vibrational 204.052 90.179 96.447 Vibration 1 0.593 1.986 7.000 Vibration 2 0.593 1.985 6.402 Vibration 3 0.594 1.983 5.728 Vibration 4 0.594 1.982 5.504 Vibration 5 0.595 1.980 5.101 Vibration 6 0.595 1.978 4.833 Vibration 7 0.597 1.973 4.464 Vibration 8 0.599 1.966 4.056 Vibration 9 0.601 1.958 3.719 Vibration 10 0.605 1.946 3.367 Vibration 11 0.612 1.924 2.960 Vibration 12 0.615 1.914 2.818 Vibration 13 0.621 1.895 2.583 Vibration 14 0.622 1.889 2.525 Vibration 15 0.629 1.869 2.343 Vibration 16 0.635 1.850 2.201 Vibration 17 0.650 1.801 1.908 Vibration 18 0.664 1.758 1.712 Vibration 19 0.678 1.717 1.554 Vibration 20 0.682 1.705 1.516 Vibration 21 0.687 1.689 1.463 Vibration 22 0.703 1.642 1.328 Vibration 23 0.721 1.593 1.205 Vibration 24 0.731 1.565 1.144 Vibration 25 0.744 1.528 1.068 Vibration 26 0.765 1.473 0.968 Vibration 27 0.770 1.461 0.947 Vibration 28 0.774 1.448 0.926 Vibration 29 0.808 1.364 0.800 Vibration 30 0.809 1.361 0.797 Vibration 31 0.816 1.344 0.774 Vibration 32 0.838 1.291 0.705 Vibration 33 0.844 1.276 0.688 Vibration 34 0.893 1.166 0.569 Vibration 35 0.897 1.157 0.561 Vibration 36 0.911 1.128 0.533 Vibration 37 0.919 1.110 0.517 Vibration 38 0.929 1.091 0.500 Vibration 39 0.933 1.081 0.491 Vibration 40 0.941 1.067 0.479 Vibration 41 0.956 1.036 0.453 Q Log10(Q) Ln(Q) Total Bot 0.289710-112 -112.538036 -259.128405 Total V=0 0.647853D+27 26.811477 61.735707 Vib (Bot) 0.321327-128 -128.493053 -295.866189 Vib (Bot) 1 0.124544D+02 1.095324 2.522077 Vib (Bot) 2 0.921453D+01 0.964473 2.220781 Vib (Bot) 3 0.655727D+01 0.816723 1.880574 Vib (Bot) 4 0.585554D+01 0.767567 1.767388 Vib (Bot) 5 0.477402D+01 0.678884 1.563188 Vib (Bot) 6 0.416694D+01 0.619817 1.427181 Vib (Bot) 7 0.345434D+01 0.538365 1.239631 Vib (Bot) 8 0.280230D+01 0.447514 1.030439 Vib (Bot) 9 0.235486D+01 0.371966 0.856483 Vib (Bot) 10 0.196070D+01 0.292412 0.673303 Vib (Bot) 11 0.157996D+01 0.198646 0.457400 Vib (Bot) 12 0.146384D+01 0.165494 0.381063 Vib (Bot) 13 0.128685D+01 0.109527 0.252195 Vib (Bot) 14 0.124598D+01 0.095511 0.219923 Vib (Bot) 15 0.112482D+01 0.051082 0.117621 Vib (Bot) 16 0.103722D+01 0.015870 0.036543 Vib (Bot) 17 0.871685D+00 -0.059641 -0.137327 Vib (Bot) 18 0.771316D+00 -0.112768 -0.259657 Vib (Bot) 19 0.696224D+00 -0.157251 -0.362083 Vib (Bot) 20 0.678368D+00 -0.168535 -0.388066 Vib (Bot) 21 0.654651D+00 -0.183990 -0.423652 Vib (Bot) 22 0.595139D+00 -0.225381 -0.518960 Vib (Bot) 23 0.543300D+00 -0.264960 -0.610093 Vib (Bot) 24 0.518168D+00 -0.285530 -0.657457 Vib (Bot) 25 0.487130D+00 -0.312355 -0.719224 Vib (Bot) 26 0.447672D+00 -0.349040 -0.803694 Vib (Bot) 27 0.439299D+00 -0.357240 -0.822575 Vib (Bot) 28 0.431460D+00 -0.365059 -0.840580 Vib (Bot) 29 0.382540D+00 -0.417323 -0.960922 Vib (Bot) 30 0.381385D+00 -0.418637 -0.963947 Vib (Bot) 31 0.372626D+00 -0.428727 -0.987180 Vib (Bot) 32 0.346637D+00 -0.460125 -1.059477 Vib (Bot) 33 0.340197D+00 -0.468269 -1.078230 Vib (Bot) 34 0.294935D+00 -0.530274 -1.221001 Vib (Bot) 35 0.291731D+00 -0.535017 -1.231923 Vib (Bot) 36 0.281204D+00 -0.550978 -1.268673 Vib (Bot) 37 0.274816D+00 -0.560959 -1.291655 Vib (Bot) 38 0.268271D+00 -0.571426 -1.315757 Vib (Bot) 39 0.265046D+00 -0.576679 -1.327852 Vib (Bot) 40 0.260076D+00 -0.584899 -1.346780 Vib (Bot) 41 0.250215D+00 -0.601686 -1.385433 Vib (V=0) 0.718555D+11 10.856460 24.997922 Vib (V=0) 1 0.129645D+02 1.112755 2.562213 Vib (V=0) 2 0.972808D+01 0.988027 2.275017 Vib (V=0) 3 0.707630D+01 0.849806 1.956751 Vib (V=0) 4 0.637685D+01 0.804606 1.852674 Vib (V=0) 5 0.530013D+01 0.724286 1.667731 Vib (V=0) 6 0.469683D+01 0.671805 1.546887 Vib (V=0) 7 0.399034D+01 0.601010 1.383876 Vib (V=0) 8 0.334655D+01 0.524598 1.207931 Vib (V=0) 9 0.290736D+01 0.463499 1.067246 Vib (V=0) 10 0.252345D+01 0.401995 0.925627 Vib (V=0) 11 0.215719D+01 0.333888 0.768806 Vib (V=0) 12 0.204688D+01 0.311092 0.716315 Vib (V=0) 13 0.188057D+01 0.274290 0.631575 Vib (V=0) 14 0.184256D+01 0.265422 0.611156 Vib (V=0) 15 0.173094D+01 0.238282 0.548665 Vib (V=0) 16 0.165144D+01 0.217864 0.501650 Vib (V=0) 17 0.150491D+01 0.177509 0.408730 Vib (V=0) 18 0.141920D+01 0.152044 0.350093 Vib (V=0) 19 0.135716D+01 0.132632 0.305396 Vib (V=0) 20 0.134272D+01 0.127987 0.294700 Vib (V=0) 21 0.132375D+01 0.121807 0.280471 Vib (V=0) 22 0.127730D+01 0.106292 0.244746 Vib (V=0) 23 0.123836D+01 0.092847 0.213788 Vib (V=0) 24 0.122007D+01 0.086384 0.198906 Vib (V=0) 25 0.119807D+01 0.078481 0.180708 Vib (V=0) 26 0.117113D+01 0.068604 0.157966 Vib (V=0) 27 0.116557D+01 0.066538 0.153210 Vib (V=0) 28 0.116042D+01 0.064616 0.148784 Vib (V=0) 29 0.112955D+01 0.052907 0.121822 Vib (V=0) 30 0.112885D+01 0.052637 0.121201 Vib (V=0) 31 0.112358D+01 0.050603 0.116519 Vib (V=0) 32 0.110841D+01 0.044699 0.102923 Vib (V=0) 33 0.110476D+01 0.043268 0.099628 Vib (V=0) 34 0.108051D+01 0.033627 0.077429 Vib (V=0) 35 0.107888D+01 0.032975 0.075927 Vib (V=0) 36 0.107365D+01 0.030863 0.071065 Vib (V=0) 37 0.107055D+01 0.029606 0.068170 Vib (V=0) 38 0.106742D+01 0.028337 0.065248 Vib (V=0) 39 0.106591D+01 0.027719 0.063825 Vib (V=0) 40 0.106360D+01 0.026776 0.061655 Vib (V=0) 41 0.105911D+01 0.024942 0.057432 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.265470D+08 7.424015 17.094426 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000110 0.000000271 0.000000691 2 9 0.000001917 -0.000001998 -0.000000620 3 9 0.000000455 -0.000000603 -0.000000599 4 8 0.000000734 -0.000000554 0.000000655 5 1 0.000000752 -0.000000627 0.000000400 6 7 0.000001801 -0.000001429 0.000001339 7 7 0.000001388 -0.000001122 0.000000664 8 7 0.000001085 -0.000000851 0.000000903 9 7 -0.000000627 0.000000566 -0.000000177 10 7 -0.000003108 0.000002698 -0.000001156 11 6 0.000001749 -0.000001449 0.000000938 12 6 0.000001479 -0.000001036 0.000001334 13 6 0.000000647 -0.000000452 0.000000705 14 6 0.000000586 -0.000000470 0.000000270 15 6 0.000000886 -0.000000909 -0.000000228 16 6 0.000001269 -0.000001266 -0.000000211 17 6 0.000001556 -0.000001647 -0.000000626 18 6 0.000001472 -0.000001649 -0.000001045 19 6 0.000001089 -0.000001375 -0.000001034 20 6 0.000000809 -0.000000917 -0.000000639 21 6 0.000000116 -0.000000117 -0.000000025 22 6 -0.000000186 0.000000220 0.000000125 23 6 -0.000000634 0.000000755 0.000000544 24 6 -0.000000886 0.000000857 0.000000068 25 6 -0.000001355 0.000001256 -0.000000195 26 6 -0.000001631 0.000001580 0.000000050 27 6 -0.000002082 0.000001952 -0.000000194 28 6 -0.000002264 0.000002002 -0.000000698 29 6 -0.000001989 0.000001677 -0.000000944 30 6 -0.000001539 0.000001305 -0.000000696 31 6 -0.000002728 0.000002385 -0.000000944 32 1 0.000002026 -0.000001741 0.000000827 33 1 0.000001326 -0.000000874 0.000001580 34 1 0.000001354 -0.000001278 0.000000113 35 1 0.000001678 -0.000001970 -0.000001393 36 1 -0.000000012 -0.000000083 -0.000000366 37 1 -0.000000779 0.000000938 0.000000793 38 1 -0.000001494 0.000001545 0.000000436 39 1 -0.000002293 0.000002204 -0.000000003 40 1 -0.000002133 0.000001717 -0.000001329 41 1 -0.000001326 0.000001053 -0.000000885 42 1 0.000000508 -0.000000370 0.000000480 43 1 0.000000493 -0.000000195 0.000001091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003108 RMS 0.000001221 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000037 RMS 0.000000007 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 --- 0.00180 0.00408 0.00461 0.00607 0.00744 Eigenvalues --- 0.00874 0.01233 0.01301 0.01413 0.01483 Eigenvalues --- 0.01518 0.01714 0.01718 0.01807 0.01861 Eigenvalues --- 0.01970 0.02000 0.02207 0.02252 0.02292 Eigenvalues --- 0.02374 0.02476 0.02573 0.02649 0.02676 Eigenvalues --- 0.02708 0.02834 0.02935 0.03163 0.03401 Eigenvalues --- 0.03651 0.04128 0.04342 0.04512 0.05178 Eigenvalues --- 0.05710 0.05737 0.06210 0.06515 0.07097 Eigenvalues --- 0.07717 0.07842 0.08060 0.09552 0.10477 Eigenvalues --- 0.10570 0.10803 0.10991 0.11166 0.11485 Eigenvalues --- 0.11596 0.11749 0.11784 0.12583 0.12815 Eigenvalues --- 0.13078 0.14984 0.15333 0.15616 0.16565 Eigenvalues --- 0.17204 0.17700 0.17776 0.18026 0.19199 Eigenvalues --- 0.19361 0.19652 0.20174 0.20834 0.21588 Eigenvalues --- 0.22428 0.23059 0.23262 0.23598 0.25927 Eigenvalues --- 0.26240 0.28085 0.28525 0.29270 0.29706 Eigenvalues --- 0.30598 0.31975 0.32595 0.34399 0.34438 Eigenvalues --- 0.35104 0.35174 0.35526 0.36180 0.36332 Eigenvalues --- 0.36357 0.36563 0.36759 0.37001 0.37124 Eigenvalues --- 0.37231 0.37469 0.37525 0.37759 0.38366 Eigenvalues --- 0.38976 0.39417 0.39972 0.41402 0.41676 Eigenvalues --- 0.43071 0.43339 0.44458 0.46053 0.46255 Eigenvalues --- 0.46636 0.46988 0.47814 0.49277 0.50726 Eigenvalues --- 0.51285 0.51826 0.52382 0.52543 0.53464 Eigenvalues --- 0.57226 0.60814 1.20593 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37950 0.00000 0.00000 0.00000 0.00000 3.37950 R2 3.19963 0.00000 0.00000 0.00000 0.00000 3.19963 R3 2.54831 -0.00000 0.00000 -0.00000 -0.00000 2.54831 R4 2.58758 -0.00000 0.00000 -0.00000 -0.00000 2.58758 R5 1.82705 0.00000 0.00000 0.00000 0.00000 1.82705 R6 2.67906 0.00000 0.00000 0.00000 0.00000 2.67906 R7 2.57164 0.00000 0.00000 0.00000 0.00000 2.57164 R8 2.49725 -0.00000 0.00000 0.00000 0.00000 2.49725 R9 2.57335 -0.00000 0.00000 -0.00000 -0.00000 2.57335 R10 2.50358 -0.00000 0.00000 -0.00000 -0.00000 2.50358 R11 2.55315 -0.00000 0.00000 -0.00000 -0.00000 2.55315 R12 2.72566 0.00000 0.00000 0.00000 0.00000 2.72566 R13 2.53820 0.00000 0.00000 0.00000 0.00000 2.53820 R14 2.54060 0.00000 0.00000 0.00000 0.00000 2.54060 R15 2.20852 0.00000 0.00000 0.00000 0.00000 2.20852 R16 2.04330 0.00000 0.00000 0.00000 0.00000 2.04330 R17 2.04141 -0.00000 0.00000 0.00000 0.00000 2.04141 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R20 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R21 2.95156 -0.00000 0.00000 -0.00000 -0.00000 2.95156 R22 2.78977 -0.00000 0.00000 0.00000 0.00000 2.78977 R23 2.63819 -0.00000 0.00000 -0.00000 -0.00000 2.63819 R24 2.63529 -0.00000 0.00000 -0.00000 -0.00000 2.63529 R25 2.62387 -0.00000 0.00000 0.00000 0.00000 2.62387 R26 2.04692 0.00000 0.00000 0.00000 0.00000 2.04692 R27 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R28 2.60134 -0.00000 0.00000 -0.00000 -0.00000 2.60134 R29 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 R30 2.58452 -0.00000 0.00000 -0.00000 -0.00000 2.58452 R31 2.61005 0.00000 0.00000 0.00000 0.00000 2.61005 R32 2.05019 0.00000 0.00000 0.00000 0.00000 2.05019 R33 2.64641 0.00000 0.00000 0.00000 0.00000 2.64641 R34 2.04382 0.00000 0.00000 0.00000 0.00000 2.04382 R35 2.76956 0.00000 0.00000 0.00000 0.00000 2.76956 R36 2.65080 0.00000 0.00000 0.00000 0.00000 2.65080 R37 2.65177 0.00000 0.00000 0.00000 0.00000 2.65177 R38 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R39 2.05095 0.00000 0.00000 0.00000 0.00000 2.05095 R40 2.65204 0.00000 0.00000 0.00000 0.00000 2.65204 R41 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R42 2.65287 0.00000 0.00000 0.00000 0.00000 2.65287 R43 2.69263 0.00000 0.00000 0.00000 0.00000 2.69263 R44 2.61545 0.00000 0.00000 0.00000 0.00000 2.61545 R45 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R46 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 A1 1.54859 0.00000 0.00000 0.00000 0.00000 1.54859 A2 1.89205 0.00000 0.00000 -0.00000 -0.00000 1.89205 A3 1.78245 -0.00000 0.00000 -0.00000 -0.00000 1.78245 A4 1.77449 -0.00000 0.00000 -0.00000 -0.00000 1.77449 A5 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A6 2.10346 -0.00000 0.00000 -0.00000 -0.00000 2.10346 A7 2.25592 0.00000 0.00000 0.00000 0.00000 2.25592 A8 1.95412 0.00000 0.00000 0.00000 0.00000 1.95412 A9 2.02237 0.00000 0.00000 0.00000 0.00000 2.02237 A10 2.14662 -0.00000 0.00000 -0.00000 -0.00000 2.14662 A11 2.11415 -0.00000 0.00000 0.00000 0.00000 2.11415 A12 1.92979 -0.00000 0.00000 -0.00000 -0.00000 1.92979 A13 2.21802 0.00000 0.00000 0.00000 0.00000 2.21802 A14 2.13537 0.00000 0.00000 0.00000 0.00000 2.13537 A15 1.94593 0.00000 0.00000 0.00000 0.00000 1.94593 A16 1.88103 -0.00000 0.00000 -0.00000 -0.00000 1.88103 A17 1.91240 -0.00000 0.00000 -0.00000 -0.00000 1.91240 A18 1.92671 -0.00000 0.00000 -0.00000 -0.00000 1.92671 A19 1.88534 -0.00000 0.00000 -0.00000 -0.00000 1.88534 A20 1.91244 0.00000 0.00000 -0.00000 -0.00000 1.91244 A21 1.81953 0.00000 0.00000 -0.00000 -0.00000 1.81953 A22 1.94054 -0.00000 0.00000 -0.00000 -0.00000 1.94054 A23 1.95763 -0.00000 0.00000 -0.00000 -0.00000 1.95763 A24 1.89846 0.00000 0.00000 0.00000 0.00000 1.89846 A25 1.93666 -0.00000 0.00000 -0.00000 -0.00000 1.93666 A26 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A27 2.09038 -0.00000 0.00000 0.00000 0.00000 2.09038 A28 2.11743 0.00000 0.00000 -0.00000 -0.00000 2.11743 A29 2.06881 -0.00000 0.00000 0.00000 0.00000 2.06881 A30 2.08043 -0.00000 0.00000 0.00000 0.00000 2.08043 A31 2.12401 -0.00000 0.00000 -0.00000 -0.00000 2.12401 A32 2.07710 0.00000 0.00000 -0.00000 -0.00000 2.07710 A33 2.06828 0.00000 0.00000 0.00000 0.00000 2.06828 A34 2.08723 0.00000 0.00000 0.00000 0.00000 2.08723 A35 2.12687 -0.00000 0.00000 -0.00000 -0.00000 2.12687 A36 2.05387 -0.00000 0.00000 -0.00000 -0.00000 2.05387 A37 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 A38 2.15322 0.00000 0.00000 0.00000 0.00000 2.15322 A39 2.11926 0.00000 0.00000 0.00000 0.00000 2.11926 A40 2.06122 0.00000 0.00000 0.00000 0.00000 2.06122 A41 2.10518 0.00000 0.00000 0.00000 0.00000 2.10518 A42 2.11499 -0.00000 0.00000 -0.00000 -0.00000 2.11499 A43 2.23367 -0.00000 0.00000 -0.00000 -0.00000 2.23367 A44 2.04332 0.00000 0.00000 0.00000 0.00000 2.04332 A45 2.00599 -0.00000 0.00000 -0.00000 -0.00000 2.00599 A46 1.96624 -0.00000 0.00000 -0.00000 -0.00000 1.96624 A47 2.18543 -0.00000 0.00000 -0.00000 -0.00000 2.18543 A48 2.13011 0.00000 0.00000 0.00000 0.00000 2.13011 A49 1.95131 -0.00000 0.00000 -0.00000 -0.00000 1.95131 A50 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A51 2.23286 0.00000 0.00000 0.00000 0.00000 2.23286 A52 2.00433 -0.00000 0.00000 0.00000 0.00000 2.00433 A53 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09639 A54 2.18244 0.00000 0.00000 0.00000 0.00000 2.18244 A55 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A56 2.08586 -0.00000 0.00000 -0.00000 -0.00000 2.08586 A57 2.07646 -0.00000 0.00000 0.00000 0.00000 2.07646 A58 2.10788 -0.00000 0.00000 -0.00000 -0.00000 2.10788 A59 2.10246 -0.00000 0.00000 -0.00000 -0.00000 2.10246 A60 2.07283 0.00000 0.00000 0.00000 0.00000 2.07283 A61 2.09105 -0.00000 0.00000 -0.00000 -0.00000 2.09105 A62 2.10157 0.00000 0.00000 -0.00000 -0.00000 2.10157 A63 2.09056 0.00000 0.00000 0.00000 0.00000 2.09056 A64 2.09199 -0.00000 0.00000 0.00000 0.00000 2.09199 A65 2.09428 0.00000 0.00000 -0.00000 -0.00000 2.09428 A66 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A67 2.09143 0.00000 0.00000 -0.00000 -0.00000 2.09143 A68 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A69 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A70 2.10756 0.00000 0.00000 0.00000 0.00000 2.10756 A71 2.07482 -0.00000 0.00000 -0.00000 -0.00000 2.07482 A72 2.10081 0.00000 0.00000 0.00000 0.00000 2.10081 A73 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 A74 3.14170 -0.00000 0.00000 -0.00000 -0.00000 3.14170 D1 -0.01420 -0.00000 0.00000 -0.00000 -0.00000 -0.01421 D2 3.07111 -0.00000 0.00000 -0.00000 -0.00000 3.07111 D3 0.00503 0.00000 0.00000 0.00000 0.00000 0.00503 D4 3.13694 0.00000 0.00000 0.00000 0.00000 3.13694 D5 -2.98059 -0.00000 0.00000 -0.00000 -0.00000 -2.98059 D6 -0.93792 0.00000 0.00000 -0.00000 -0.00000 -0.93792 D7 1.20585 -0.00000 0.00000 -0.00000 -0.00000 1.20584 D8 0.00371 -0.00000 0.00000 -0.00000 -0.00000 0.00371 D9 3.13525 -0.00000 0.00000 -0.00000 -0.00000 3.13525 D10 -0.01252 0.00000 0.00000 0.00000 0.00000 -0.01251 D11 3.13290 -0.00000 0.00000 -0.00000 -0.00000 3.13290 D12 -0.01378 0.00000 0.00000 0.00000 0.00000 -0.01378 D13 -3.02983 0.00000 0.00000 0.00000 0.00000 -3.02983 D14 0.00625 -0.00000 0.00000 -0.00000 -0.00000 0.00625 D15 -3.12550 -0.00000 0.00000 -0.00000 -0.00000 -3.12550 D16 0.01751 -0.00000 0.00000 -0.00000 -0.00000 0.01751 D17 -3.12769 -0.00000 0.00000 -0.00000 -0.00000 -3.12769 D18 3.01934 -0.00000 0.00000 -0.00000 -0.00000 3.01934 D19 -0.12586 0.00000 0.00000 0.00000 0.00000 -0.12586 D20 1.72076 0.00000 0.00000 0.00000 0.00000 1.72076 D21 -0.39631 0.00000 0.00000 0.00000 0.00000 -0.39631 D22 -2.47621 0.00000 0.00000 0.00000 0.00000 -2.47621 D23 -1.26804 -0.00000 0.00000 -0.00000 -0.00000 -1.26804 D24 2.89807 -0.00000 0.00000 -0.00000 -0.00000 2.89807 D25 0.81817 0.00000 0.00000 0.00000 0.00000 0.81817 D26 0.01964 0.00000 0.00000 0.00000 0.00000 0.01964 D27 -3.06771 0.00000 0.00000 0.00000 0.00000 -3.06771 D28 -0.01613 0.00000 0.00000 -0.00000 -0.00000 -0.01613 D29 3.13191 -0.00000 0.00000 -0.00000 -0.00000 3.13191 D30 1.18839 0.00000 0.00000 0.00000 0.00000 1.18839 D31 -0.88322 0.00000 0.00000 0.00000 0.00000 -0.88322 D32 -2.98400 -0.00000 0.00000 0.00000 0.00000 -2.98400 D33 -3.00452 0.00000 0.00000 0.00000 0.00000 -3.00452 D34 1.20705 0.00000 0.00000 0.00000 0.00000 1.20705 D35 -0.89373 -0.00000 0.00000 0.00000 0.00000 -0.89373 D36 -0.91379 0.00000 0.00000 0.00000 0.00000 -0.91379 D37 -2.98540 0.00000 0.00000 0.00000 0.00000 -2.98540 D38 1.19701 -0.00000 0.00000 0.00000 0.00000 1.19701 D39 -0.08806 -0.00000 0.00000 0.00000 0.00000 -0.08806 D40 -3.10488 -0.00000 0.00000 -0.00000 -0.00000 -3.10488 D41 1.90584 0.00000 0.00000 0.00000 0.00000 1.90584 D42 -1.11097 0.00000 0.00000 -0.00000 -0.00000 -1.11097 D43 -2.25956 0.00000 0.00000 0.00000 0.00000 -2.25956 D44 1.00681 0.00000 0.00000 0.00000 0.00000 1.00681 D45 0.21022 0.00000 0.00000 0.00000 0.00000 0.21022 D46 -2.95413 0.00000 0.00000 0.00000 0.00000 -2.95413 D47 -1.81699 0.00000 0.00000 0.00000 0.00000 -1.81699 D48 1.30185 0.00000 0.00000 0.00000 0.00000 1.30185 D49 2.37170 -0.00000 0.00000 0.00000 0.00000 2.37170 D50 -0.79265 -0.00000 0.00000 0.00000 0.00000 -0.79265 D51 -3.03783 -0.00000 0.00000 -0.00000 -0.00000 -3.03783 D52 0.04157 -0.00000 0.00000 0.00000 0.00000 0.04157 D53 -0.01755 0.00000 0.00000 0.00000 0.00000 -0.01755 D54 3.06185 0.00000 0.00000 0.00000 0.00000 3.06185 D55 -0.00927 -0.00000 0.00000 0.00000 0.00000 -0.00927 D56 3.06848 0.00000 0.00000 0.00000 0.00000 3.06848 D57 -3.02759 -0.00000 0.00000 -0.00000 -0.00000 -3.02759 D58 0.05017 -0.00000 0.00000 -0.00000 -0.00000 0.05017 D59 -3.13776 -0.00000 0.00000 -0.00000 -0.00000 -3.13776 D60 -0.03939 -0.00000 0.00000 -0.00000 -0.00000 -0.03939 D61 0.06433 -0.00000 0.00000 -0.00000 -0.00000 0.06433 D62 -3.12049 -0.00000 0.00000 -0.00000 -0.00000 -3.12049 D63 -3.12205 -0.00000 0.00000 -0.00000 -0.00000 -3.12205 D64 0.06308 0.00000 0.00000 0.00000 0.00000 0.06308 D65 0.06323 -0.00000 0.00000 -0.00000 -0.00000 0.06323 D66 -3.03483 0.00000 0.00000 0.00000 0.00000 -3.03483 D67 -0.03026 0.00000 0.00000 0.00000 0.00000 -0.03026 D68 3.06569 -0.00000 0.00000 -0.00000 -0.00000 3.06569 D69 3.05015 0.00000 0.00000 0.00000 0.00000 3.05015 D70 -0.02601 -0.00000 0.00000 0.00000 0.00000 -0.02601 D71 0.03612 -0.00000 0.00000 -0.00000 -0.00000 0.03612 D72 3.11644 -0.00000 0.00000 -0.00000 -0.00000 3.11643 D73 -3.08313 -0.00000 0.00000 -0.00000 -0.00000 -3.08313 D74 -0.00281 -0.00000 0.00000 -0.00000 -0.00000 -0.00281 D75 0.00505 -0.00000 0.00000 -0.00000 -0.00000 0.00505 D76 3.13984 -0.00000 0.00000 -0.00000 -0.00000 3.13984 D77 -3.12595 -0.00000 0.00000 0.00000 0.00000 -3.12595 D78 0.00884 0.00000 0.00000 0.00000 0.00000 0.00884 D79 -3.09427 0.00000 0.00000 0.00000 0.00000 -3.09427 D80 0.04487 0.00000 0.00000 0.00000 0.00000 0.04487 D81 0.05446 -0.00000 0.00000 0.00000 0.00000 0.05446 D82 -3.08958 -0.00000 0.00000 0.00000 0.00000 -3.08958 D83 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D84 0.00424 0.00000 0.00000 0.00000 0.00000 0.00424 D85 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D86 -3.13492 0.00000 0.00000 0.00000 0.00000 -3.13492 D87 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D88 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D89 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D90 3.14012 0.00000 0.00000 0.00000 0.00000 3.14012 D91 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D92 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D93 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D94 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D95 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D96 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D97 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 D100 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D101 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D102 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D103 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D104 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D105 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D106 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00041 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=-4.434768D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7884 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6932 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3485 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3693 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9668 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4177 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3609 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3215 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3618 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3248 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3511 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4424 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3432 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3444 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1687 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0813 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0803 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5501 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0885 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0932 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5619 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4763 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3961 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3945 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3885 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0832 -DE/DX = 0.0 ! ! R27 R(17,18) 1.397 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3766 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0886 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3677 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3812 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0849 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4004 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0815 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4656 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4027 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4033 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3846 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0853 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4034 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0845 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4038 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4249 -DE/DX = 0.0 ! ! R44 R(29,30) 1.384 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0847 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0845 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.7278 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.4062 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.1269 -DE/DX = 0.0 ! ! A4 A(8,7,11) 101.6708 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7518 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.5196 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.2548 -DE/DX = 0.0 ! ! A8 A(22,9,24) 111.9628 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.8731 -DE/DX = 0.0 ! ! A10 A(6,11,32) 122.9925 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.1319 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.5688 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.0834 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.3474 -DE/DX = 0.0 ! ! A15 A(8,13,14) 111.4933 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.7752 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.5727 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.3926 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.022 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.5749 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.2516 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.185 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.164 -DE/DX = 0.0 ! ! A24 A(13,14,15) 108.7735 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.9626 -DE/DX = 0.0 ! ! A26 A(15,14,21) 109.3784 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.7699 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.3196 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.5339 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.1999 -DE/DX = 0.0 ! ! A31 A(15,16,34) 121.6968 -DE/DX = 0.0 ! ! A32 A(17,16,34) 119.0092 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.5036 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.5896 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.8609 -DE/DX = 0.0 ! ! A36 A(17,18,19) 117.6783 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.9006 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.3707 -DE/DX = 0.0 ! ! A39 A(18,19,20) 121.4244 -DE/DX = 0.0 ! ! A40 A(3,20,15) 118.0994 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.6182 -DE/DX = 0.0 ! ! A42 A(15,20,19) 121.18 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.9801 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.0736 -DE/DX = 0.0 ! ! A45 A(22,21,36) 114.9349 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.6575 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.2156 -DE/DX = 0.0 ! ! A48 A(9,22,21) 122.0461 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.8017 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2622 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.9334 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.8397 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.1144 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.0447 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5166 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.5108 -DE/DX = 0.0 ! ! A57 A(26,25,30) 118.9724 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.7728 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.4623 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.7642 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.8086 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.4108 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.7805 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.8621 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9934 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.1444 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.8299 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.739 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4311 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.754 -DE/DX = 0.0 ! ! A71 A(25,30,41) 118.8786 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.3673 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9583 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 180.0062 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.8139 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 175.9617 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.288 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7336 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -170.7752 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -53.7389 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 69.0898 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.2125 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6366 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.7171 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.5018 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.7897 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -173.5962 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.358 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.0777 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 1.0031 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.2035 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 172.9954 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -7.2112 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 98.5922 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -22.707 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -141.8765 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -72.6536 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 166.0473 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 46.8778 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 1.1253 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -175.7669 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.924 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.445 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 68.0899 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -50.6048 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -170.9704 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -172.1465 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 69.1588 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -51.2068 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -52.3562 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -171.0509 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 68.5836 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -5.0457 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -177.8965 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 109.1968 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -63.654 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -129.4634 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 57.6857 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 12.0447 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -169.2591 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -104.1057 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 74.5905 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 135.8884 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -45.4154 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -174.0549 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) 2.382 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.0057 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.4312 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) -0.5311 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 175.8112 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.4679 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 2.8744 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.7805 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -2.2571 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.6859 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -178.7907 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.8803 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 3.6142 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 3.6225 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -173.883 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -1.7338 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 175.6512 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.7605 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -1.49 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 2.0694 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) 178.5586 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.6503 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) -0.1612 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2892 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.8994 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.1037 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.5065 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -177.2889 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 2.571 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.1201 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -177.02 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) 179.9549 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.243 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.0943 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.6176 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) -179.9564 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) 0.0521 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.093 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9156 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0391 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9309 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6777 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2141 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0188 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.9457 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8736 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.0532 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0201 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9757 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) 179.9469 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0489 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0365 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) -179.9722 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9677 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0236 -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 0.346016D+01 0.879486D+01 0.293365D+02 x -0.601907D-01 -0.152990D+00 -0.510318D+00 y -0.301819D+01 -0.767147D+01 -0.255893D+02 z 0.169105D+01 0.429822D+01 0.143373D+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 0.570086D+03 0.844780D+02 0.939945D+02 aniso 0.854423D+03 0.126612D+03 0.140875D+03 xx 0.197859D+03 0.293197D+02 0.326225D+02 yx -0.446200D+02 -0.661200D+01 -0.735684D+01 yy 0.444569D+03 0.658784D+02 0.732996D+02 zx -0.193767D+02 -0.287132D+01 -0.319478D+01 zy -0.199880D+03 -0.296191D+02 -0.329557D+02 zz 0.106783D+04 0.158236D+03 0.176061D+03 ---------------------------------------------------------------------- Dipole orientation: 16 4.28501183 17.72569675 -1.71428476 9 -0.03288268 8.58065772 -11.14373596 9 5.32195885 17.29435489 -12.39965887 8 4.91588896 13.76621988 -5.19964285 1 3.12349489 13.62081320 -4.87669418 7 9.25931221 8.31229448 -8.82689863 7 8.97945592 11.83782327 -11.27487819 7 8.74917174 12.43208447 -8.78169251 7 3.50175838 21.59959138 -4.68945749 7 0.47846328 34.90845931 -0.16390902 6 9.28790988 9.35523571 -11.17738267 6 8.89703013 10.30892506 -7.37139795 6 8.11556394 14.97024877 -8.01650727 6 5.25988509 15.22932941 -7.41737886 6 3.71171882 14.12493255 -9.67463522 6 2.40389179 11.85289719 -9.37884227 6 1.23017265 10.77103107 -11.46129866 6 1.24522580 11.93546942 -13.83058753 6 2.59453667 14.14520594 -14.08240571 6 3.82482899 15.20915508 -12.07388486 6 4.55900213 17.90227709 -7.03406418 6 4.07305219 19.12824228 -4.78168518 6 3.62843036 20.58595013 -0.43935263 6 3.27172852 22.43316004 -2.30054966 6 2.67459798 25.09237481 -1.80813450 6 2.52620138 26.04500575 0.66111389 6 1.96158908 28.56309193 1.09281098 6 1.53286897 30.18847520 -0.95844423 6 1.67916360 29.25425136 -3.43706565 6 2.24491030 26.73369494 -3.84610262 6 0.95343321 32.78168617 -0.52280540 1 9.56123611 8.25704897 -12.87865774 1 8.73668904 10.33597239 -5.33647691 1 2.37038308 10.85606976 -7.59136184 1 0.13874661 11.10554266 -15.35328065 1 4.43786082 19.08402771 -8.70501174 1 3.51174843 20.80721041 1.58910609 1 2.86171584 24.81882345 2.27055779 1 1.85176197 29.28831265 3.00641463 1 1.34785307 30.51401555 -5.01971032 1 2.36293996 25.99475290 -5.75395515 1 8.64467086 16.23821288 -9.54739805 1 9.17349258 15.46369735 -6.31219755 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.346016D+01 0.879486D+01 0.293365D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.346016D+01 0.879486D+01 0.293365D+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 0.570086D+03 0.844780D+02 0.939945D+02 aniso 0.854423D+03 0.126612D+03 0.140875D+03 xx 0.198454D+03 0.294078D+02 0.327206D+02 yx -0.266626D+02 -0.395099D+01 -0.439607D+01 yy 0.749055D+03 0.110999D+03 0.123503D+03 zx 0.430606D+02 0.638093D+01 0.709974D+01 zy 0.370340D+03 0.548787D+02 0.610608D+02 zz 0.762748D+03 0.113028D+03 0.125760D+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,2.1872464375,5.354283733 4,7.7780001305\F,0.0389034488,7.3639940909,1.07841208\F,2.8365512592,1 0.1692916437,4.8250043349\O,2.5744633099,5.9352457153,5.0547956338\H,1 .6239734463,5.7582244208,5.0546994786\N,4.9352421813,6.1750283036,1.63 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MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." -- ALAN KAY, SCI.AM. SEPTEMBER 1984 Job cpu time: 0 days 3 hours 7 minutes 42.1 seconds. Elapsed time: 0 days 0 hours 46 minutes 57.9 seconds. File lengths (MBytes): RWF= 1416 Int= 0 D2E= 0 Chk= 38 Scr= 1 Normal termination of Gaussian 16 at Fri Feb 24 12:39:44 2023.